SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Thu Apr 26 09:46:59 2012 No. of days left = 361 Empirical Formula: C157 H244 N48 O41 S3 Zn = 494 atoms CUTOFF=6 SETUP LET NOOPT OPT-H PM6 LET GNORM=3 PDBOUT PL MOZYME NOOPT OPT-H 3ZNF GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1349.13532 KCAL/MOL = -5644.78220 KJ/MOL TOTAL ENERGY = -43667.07711 EV ELECTRONIC ENERGY = -1487159.64525 EV CORE-CORE REPULSION = 1443492.56815 EV GRADIENT NORM = 2.96912 DIPOLE = 39.91667 DEBYE NO. OF FILLED LEVELS = 689 MOLECULAR WEIGHT = 3621.512 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 22 H 409 32.18413 H 492 H 323 26.12697 H 249 H 140 20.43757 SCF CALCULATIONS = 33 COMPUTATION TIME = 4 MINUTES AND 29.808 SECONDS FINAL GEOMETRY OBTAINED CHARGE *HEADER ZINC FINGER DNA BINDING DOMAIN 09-JUL-90 3ZNF *TITLE HIGH-RESOLUTION THREE-DIMENSIONAL STRUCTURE OF A SINGLE *TITLE 2 ZINC FINGER FROM A HUMAN ENHANCER BINDING PROTEIN IN *TITLE 3 SOLUTION *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ZINC FINGER; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS *KEYWDS ZINC FINGER DNA BINDING DOMAIN *EXPDTA NMR *AUTHOR A.M.GRONENBORN,G.M.CLORE,J.G.OMICHINSKI *REVDAT 1 15-JAN-92 3ZNF 0 *JRNL AUTH J.G.OMICHINSKI,G.M.CLORE,E.APPELLA,K.SAKAGUCHI, *JRNL AUTH 2 A.M.GRONENBORN *JRNL TITL HIGH-RESOLUTION THREE-DIMENSIONAL STRUCTURE OF A *JRNL TITL 2 SINGLE ZINC FINGER FROM A HUMAN ENHANCER BINDING *JRNL TITL 3 PROTEIN IN SOLUTION. *JRNL REF BIOCHEMISTRY V. 29 9324 1990 *JRNL REFN ASTM BICHAW US ISSN 0006-2960 *REMARK 1 *REMARK 2 *REMARK 2 RESOLUTION. NOT APPLICABLE. *REMARK 3 *REMARK 3 REFINEMENT. *REMARK 3 PROGRAM : NULL *REMARK 3 AUTHORS : NULL *REMARK 3 *REMARK 3 OTHER REFINEMENT REMARKS: NULL *REMARK 4 *REMARK 4 3ZNF COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 *REMARK 4 *REMARK 4 THIS IS THE REMEDIATED VERSION OF THIS PDB ENTRY. *REMARK 4 REMEDIATED DATA FILE REVISION 3.100 (2007-03-18) *REMARK 210 *REMARK 210 EXPERIMENTAL DETAILS *REMARK 210 EXPERIMENT TYPE : NMR *REMARK 210 TEMPERATURE (KELVIN) : NULL *REMARK 210 PH : NULL *REMARK 210 IONIC STRENGTH : NULL *REMARK 210 PRESSURE : NULL *REMARK 210 SAMPLE CONTENTS : NULL *REMARK 210 *REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL *REMARK 210 SPECTROMETER FIELD STRENGTH : NULL *REMARK 210 SPECTROMETER MODEL : NULL *REMARK 210 SPECTROMETER MANUFACTURER : NULL *REMARK 210 *REMARK 210 STRUCTURE DETERMINATION. *REMARK 210 SOFTWARE USED : NULL *REMARK 210 METHOD USED : NULL *REMARK 210 *REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL *REMARK 210 CONFORMERS, NUMBER SUBMITTED : NULL *REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL *REMARK 210 *REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL *REMARK 210 *REMARK 210 REMARK: NULL *REMARK 215 *REMARK 215 NMR STUDY *REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION *REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT *REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON *REMARK 215 THESE RECORDS ARE MEANINGLESS. *REMARK 900 *REMARK 900 RELATED ENTRIES *REMARK 900 RELATED ID: 4ZNF RELATED DB: PDB *DBREF 3ZNF A 1 30 UNP P15822 ZEP1_HUMAN 2113 2142 *SEQADV 3ZNF SER A 6 UNP P15822 THR 2118 CONFLICT *SEQRES 1 A 30 ARG PRO TYR HIS CYS SER TYR CYS ASN PHE SER PHE LYS *SEQRES 2 A 30 THR LYS GLY ASN LEU THR LYS HIS MET LYS SER LYS ALA *SEQRES 3 A 30 HIS SER LYS LYS *FTNOTE 1 THE C-TERMINAL TWO RESIDUES, LYS 29 AND LYS 30, ARE ILL- *FTNOTE 1 DEFINED. *HET ZN 31 1 *HETNAM ZN ZINC ION *FORMUL 2 ZN ZN 2+ *HELIX 1 1 THR A 14 SER A 24 1 11 *CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 *ORIGX1 1.000000 0.000000 0.000000 0.00000 *ORIGX2 0.000000 1.000000 0.000000 0.00000 *ORIGX3 0.000000 0.000000 1.000000 0.00000 *SCALE1 1.000000 0.000000 0.000000 0.00000 *SCALE2 0.000000 1.000000 0.000000 0.00000 *SCALE3 0.000000 0.000000 1.000000 0.00000 CUTOFF=6 SETUP LET NOOPT OPT-H PM6 LET GNORM=3 PDBOUT PL MOZYME NOOPT OPT-H 3ZNF N( 1 ARG* 1) 0.00000000 +0 0.00000000 +0 0.00000000 +0 -0.5658 C( 2 ARG* 1) 0.36700000 +0 -1.22200000 +0 -0.77000000 +0 -0.0320 C( 3 ARG* 1) -0.76000000 +0 -1.53400000 +0 -1.78500000 +0 0.4778 O( 4 ARG* 1) -1.88300000 +0 -1.10700000 +0 -1.60500000 +0 -0.5880 C( 5 ARG 1) 0.53100000 +0 -2.41600000 +0 0.18300000 +0 -0.3544 C( 6 ARG 1) 2.00600000 +0 -2.56400000 +0 0.57900000 +0 -0.2691 C( 7 ARG 1) 2.44000000 +0 -1.33000000 +0 1.37300000 +0 -0.0920 N( 8 ARG 1) 3.87000000 +0 -1.48200000 +0 1.76300000 +0 -0.5444 C( 9 ARG 1) 4.24700000 +0 -1.14300000 +0 2.96500000 +0 0.4972 N( 10 ARG 1) 3.91200000 +0 -1.90600000 +0 3.97000000 +0 -0.5019 N( 11 ARG 1) 4.94600000 +0 -0.05100000 +0 3.12400000 +0 -0.7128 H( 12 ARG* 1) 1.31928993 +1 -0.97473193 +1 -1.30949782 +1 0.1705 H( 13 ARG 1) -0.09730391 +1 -2.29128347 +1 1.09847497 +1 0.1650 H( 14 ARG 1) 0.17877743 +1 -3.36522482 +1 -0.26384320 +1 0.1483 H( 15 ARG 1) 2.13302669 +1 -3.47643616 +1 1.20062721 +1 0.1638 H( 16 ARG 1) 2.64248665 +1 -2.71044834 +1 -0.31117114 +1 0.1306 H( 17 ARG 1) 2.31682300 +1 -0.39351624 +1 0.77999448 +1 0.1493 H( 18 ARG 1) 1.79837635 +1 -1.21605422 +1 2.27850833 +1 0.1567 H( 19 ARG 1) 4.50297325 +1 -1.26791092 +1 0.97968402 +1 0.2606 H( 20 ARG 1) 3.45784252 +1 -2.80099597 +1 3.84611126 +1 0.2761 H( 21 ARG 1) 4.21695183 +1 -1.68769468 +1 4.91192867 +1 0.2818 H( 22 ARG 1) 5.10334537 +1 0.56219424 +1 2.33562464 +1 0.2466 H( 23 ARG* 1) -0.90792185 +1 0.37185486 +1 -0.28741605 +1 0.2473 H( 24 ARG* 1) -0.04855797 +1 -0.18402101 +1 1.00334162 +1 0.2559 N( 25 PRO* 2) -0.44000100 +0 -2.26800000 +0 -2.84800000 +0 -0.3537 C( 26 PRO* 2) -1.45000000 +0 -2.63000000 +0 -3.85500000 +0 -0.0328 C( 27 PRO* 2) -2.55600000 +0 -3.51400000 +0 -3.24700000 +0 0.5524 O( 28 PRO* 2) -3.39300000 +0 -4.02900000 +0 -3.96200000 +0 -0.5857 C( 29 PRO 2) -0.68800100 +0 -3.41800000 +0 -4.92700000 +0 -0.2843 C( 30 PRO 2) 0.77800000 +0 -3.58800000 +0 -4.42600000 +0 -0.2813 C( 31 PRO 2) 0.92600000 +0 -2.75200000 +0 -3.14300000 +0 -0.1031 H( 32 PRO* 2) -1.94681927 +1 -1.70812042 +1 -4.26637288 +1 0.1880 H( 33 PRO 2) -1.15585311 +1 -4.40199821 +1 -5.12166309 +1 0.1636 H( 34 PRO 2) -0.70983741 +1 -2.88481105 +1 -5.89398606 +1 0.1560 H( 35 PRO 2) 0.98583835 +1 -4.65369388 +1 -4.22937517 +1 0.1377 H( 36 PRO 2) 1.49058601 +1 -3.26575163 +1 -5.20464229 +1 0.1581 H( 37 PRO 2) 1.32087815 +1 -3.36434370 +1 -2.30239157 +1 0.1535 H( 38 PRO 2) 1.61708404 +1 -1.89348490 +1 -3.29779808 +1 0.1456 N( 39 TYR* 3) -2.53400000 +0 -3.67200000 +0 -1.94300000 +0 -0.4355 C( 40 TYR* 3) -3.57600000 +0 -4.53000000 +0 -1.28800000 +0 -0.0339 C( 41 TYR* 3) -4.09500000 +0 -3.88100000 +0 0.00000000 +0 0.5276 O( 42 TYR* 3) -3.60800000 +0 -4.16600000 +0 1.07300000 +0 -0.6519 C( 43 TYR 3) -2.95800000 +0 -5.88300000 +0 -0.95000000 +0 -0.3037 C( 44 TYR 3) -2.64200000 +0 -6.62600000 +0 -2.24300000 +0 -0.0464 C( 45 TYR 3) -3.64700000 +0 -7.24900000 +0 -2.95300000 +0 -0.0698 C( 46 TYR 3) -1.35000000 +0 -6.68400000 +0 -2.71900000 +0 -0.0785 C( 47 TYR 3) -3.36200000 +0 -7.92200000 +0 -4.12400000 +0 -0.3004 C( 48 TYR 3) -1.06300000 +0 -7.35500000 +0 -3.88900000 +0 -0.2684 C( 49 TYR 3) -2.06800000 +0 -7.98000000 +0 -4.60100000 +0 0.2596 O( 50 TYR 3) -1.78200000 +0 -8.65200000 +0 -5.77300000 +0 -0.5184 H( 51 TYR* 3) -1.79988001 +1 -3.39336350 +1 -1.29741508 +1 0.2862 H( 52 TYR* 3) -4.42136580 +1 -4.67509029 +1 -2.03029357 +1 0.2002 H( 53 TYR 3) -2.04251893 +1 -5.75819687 +1 -0.32758207 +1 0.1795 H( 54 TYR 3) -3.65184842 +1 -6.48395519 +1 -0.32580721 +1 0.1699 H( 55 TYR 3) -4.68216106 +1 -7.20206910 +1 -2.60143953 +1 0.1511 H( 56 TYR 3) -0.53161934 +1 -6.20128217 +1 -2.17225810 +1 0.1624 H( 57 TYR 3) -4.17524085 +1 -8.37148965 +1 -4.69567454 +1 0.1511 H( 58 TYR 3) -0.03084835 +1 -7.40254379 +1 -4.25444508 +1 0.1875 H( 59 TYR 3) -2.45516893 +1 -8.45328286 +1 -6.46870253 +1 0.3361 N( 60 HIS* 4) -5.07600000 +0 -3.02300000 +0 -0.14100000 +0 -0.3941 C( 61 HIS* 4) -5.66600000 +0 -2.34800000 +0 1.06200000 +0 -0.0372 C( 62 HIS* 4) -7.15700100 +0 -2.68900000 +0 1.16800000 +0 0.5113 O( 63 HIS* 4) -7.88000000 +0 -2.60700000 +0 0.19600000 +0 -0.5403 C( 64 HIS 4) -5.50200000 +0 -0.83500000 +0 0.92500000 +0 -0.2693 C( 65 HIS 4) -4.12700000 +0 -0.42200000 +0 1.45200000 +0 -0.1479 N( 66 HIS 4) -3.92400000 +0 0.50300000 +0 2.27300000 +0 -0.0043 C( 67 HIS 4) -2.87800000 +0 -0.93500000 +0 1.16600000 +0 -0.1053 C( 68 HIS 4) -2.68700000 +0 0.62599900 +0 2.53300000 +0 -0.1611 N( 69 HIS 4) -1.94100000 +0 -0.25200000 +0 1.86800000 +0 -0.3074 H( 70 HIS* 4) -5.46931847 +1 -2.72460342 +1 -1.04476741 +1 0.3143 H( 71 HIS* 4) -5.09809465 +1 -2.71645359 +1 1.97223683 +1 0.1914 H( 72 HIS 4) -5.60490378 +1 -0.49860187 +1 -0.13280899 +1 0.1944 H( 73 HIS 4) -6.31555716 +1 -0.30183597 +1 1.46366020 +1 0.1739 H( 74 HIS 4) -4.66635904 +1 1.10731274 +1 2.66427606 +1 0.2621 H( 75 HIS 4) -2.62772283 +1 -1.71517744 +1 0.45666373 +1 0.1902 H( 76 HIS 4) -2.22997105 +1 1.37973969 +1 3.19098620 +1 0.1994 N( 77 CYS* 5) -7.58800000 +0 -3.06400000 +0 2.34300000 +0 -0.4101 C( 78 CYS* 5) -9.03900100 +0 -3.41600000 +0 2.50400000 +0 -0.0638 C( 79 CYS* 5) -9.95000100 +0 -2.38500000 +0 1.82000000 +0 0.5753 O( 80 CYS* 5) -9.53700100 +0 -1.28500000 +0 1.50900000 +0 -0.5598 C( 81 CYS 5) -9.41000000 +0 -3.47200000 +0 3.98600000 +0 -0.2932 S( 82 CYS 5) -11.17600100 +0 -3.24700000 +0 4.36600000 +0 -0.4812 H( 83 CYS* 5) -7.01281128 +1 -3.13740337 +1 3.18668897 +1 0.2860 H( 84 CYS* 5) -9.18440328 +1 -4.42225310 +1 2.01892111 +1 0.1640 H( 85 CYS 5) -9.03891250 +1 -4.41512705 +1 4.42792149 +1 0.1513 H( 86 CYS 5) -8.90016946 +1 -2.63540890 +1 4.52209062 +1 0.1711 N( 87 SER* 6) -11.18000000 +0 -2.78400000 +0 1.60600000 +0 -0.4555 C( 88 SER* 6) -12.17500000 +0 -1.86300000 +0 0.97300000 +0 -0.1402 C( 89 SER* 6) -12.90900000 +0 -1.09600000 +0 2.07600000 +0 0.5603 O( 90 SER* 6) -13.98100100 +0 -0.56200000 +0 1.87100000 +0 -0.5755 C( 91 SER 6) -13.17900100 +0 -2.70000000 +0 0.17600000 +0 0.0120 O( 92 SER 6) -12.50800000 +0 -2.97700000 +0 -1.04400000 +0 -0.5381 H( 93 SER* 6) -11.58661738 +1 -3.64767678 +1 1.99431078 +1 0.3076 H( 94 SER* 6) -11.64771064 +1 -1.13086669 +1 0.29575199 +1 0.2090 H( 95 SER 6) -13.50384708 +1 -3.62288273 +1 0.67858012 +1 0.1110 H( 96 SER 6) -14.06765148 +1 -2.09728193 +1 -0.12398243 +1 0.1968 H( 97 SER 6) -11.72540043 +1 -3.54623424 +1 -0.89912536 +1 0.3131 N( 98 TYR* 7) -12.29200000 +0 -1.06000000 +0 3.21900000 +0 -0.4318 C( 99 TYR* 7) -12.90300000 +0 -0.38200000 +0 4.39800000 +0 -0.0349 C( 100 TYR* 7) -11.80900000 +0 -0.07100000 +0 5.41700000 +0 0.5117 O( 101 TYR* 7) -11.37800000 +0 1.05800000 +0 5.54800000 +0 -0.5454 C( 102 TYR 7) -13.94400000 +0 -1.31500000 +0 5.02700000 +0 -0.3035 C( 103 TYR 7) -15.10200000 +0 -1.51500000 +0 4.04400000 +0 -0.0220 C( 104 TYR 7) -16.17800100 +0 -0.65200000 +0 4.04100000 +0 -0.0729 C( 105 TYR 7) -15.08100000 +0 -2.56300000 +0 3.14600000 +0 -0.0791 C( 106 TYR 7) -17.21699900 +0 -0.83500000 +0 3.15200000 +0 -0.3413 C( 107 TYR 7) -16.11600100 +0 -2.74400000 +0 2.25700000 +0 -0.2052 C( 108 TYR 7) -17.19400000 +0 -1.88200000 +0 2.25200000 +0 0.3177 O( 109 TYR 7) -18.23200000 +0 -2.06400000 +0 1.36200000 +0 -0.4927 H( 110 TYR* 7) -11.26504178 +1 -1.14693736 +1 3.31469276 +1 0.3136 H( 111 TYR* 7) -13.38837473 +1 0.58470844 +1 4.07074103 +1 0.1967 H( 112 TYR 7) -13.51572727 +1 -2.30486424 +1 5.24710482 +1 0.1617 H( 113 TYR 7) -14.32124079 +1 -0.88920664 +1 5.97420948 +1 0.1362 H( 114 TYR 7) -16.20629978 +1 0.19782851 +1 4.72515909 +1 0.1309 H( 115 TYR 7) -14.24545569 +1 -3.26758603 +1 3.14251322 +1 0.1462 H( 116 TYR 7) -18.05497564 +1 -0.13789139 +1 3.16159392 +1 0.1490 H( 117 TYR 7) -16.10220542 +1 -3.58006365 +1 1.55487474 +1 0.1555 H( 118 TYR 7) -18.85605260 +1 -1.30255305 +1 1.37735477 +1 0.3212 N( 119 CYS* 8) -11.38000000 +0 -1.08300000 +0 6.11700000 +0 -0.4136 C( 120 CYS* 8) -10.28900100 +0 -0.86500000 +0 7.11700000 +0 -0.0378 C( 121 CYS* 8) -9.06400000 +0 -0.32400000 +0 6.41400000 +0 0.5267 O( 122 CYS* 8) -9.13500000 +0 0.19700000 +0 5.31800000 +0 -0.4922 C( 123 CYS 8) -9.85400000 +0 -2.19100000 +0 7.76600000 +0 -0.2971 S( 124 CYS 8) -11.09000000 +0 -3.43400000 +0 8.16800000 +0 -0.5010 H( 125 CYS* 8) -11.93549805 +1 -1.92788511 +1 6.26049710 +1 0.3107 H( 126 CYS* 8) -10.64705389 +1 -0.12640023 +1 7.88841236 +1 0.1770 H( 127 CYS 8) -9.09171098 +1 -2.70265904 +1 7.13707457 +1 0.1432 H( 128 CYS 8) -9.37925368 +1 -1.97163268 +1 8.74980506 +1 0.1645 N( 129 ASN* 9) -7.96400000 +0 -0.46700000 +0 7.08100000 +0 -0.5061 C( 130 ASN* 9) -6.67400000 +0 -0.05500000 +0 6.49500000 +0 -0.0961 C( 131 ASN* 9) -5.74300000 +0 -1.25800000 +0 6.57100000 +0 0.5573 O( 132 ASN* 9) -4.53600000 +0 -1.12700000 +0 6.56100000 +0 -0.5886 C( 133 ASN 9) -6.08500000 +0 1.10699900 +0 7.28500000 +0 -0.3915 C( 134 ASN 9) -4.87000000 +0 1.64700000 +0 6.53200000 +0 0.6219 O( 135 ASN 9) -4.23000000 +0 2.59000000 +0 6.95400000 +0 -0.5624 N( 136 ASN 9) -4.51900000 +0 1.07500000 +0 5.40900000 +0 -0.5569 H( 137 ASN* 9) -7.93736508 +1 -0.59129854 +1 8.10399714 +1 0.2876 H( 138 ASN* 9) -6.86917657 +1 0.25009839 +1 5.41480203 +1 0.2200 H( 139 ASN 9) -6.82378671 +1 1.92943213 +1 7.40571798 +1 0.1902 H( 140 ASN 9) -5.77650526 +1 0.82990699 +1 8.31174308 +1 0.1841 H( 141 ASN 9) -4.74530351 +1 0.14883785 +1 5.07412416 +1 0.2793 H( 142 ASN 9) -3.63032492 +1 1.39154374 +1 5.00295878 +1 0.2625 N( 143 PHE* 10) -6.35000000 +0 -2.42100000 +0 6.64900000 +0 -0.4436 C( 144 PHE* 10) -5.55200000 +0 -3.66200000 +0 6.74400000 +0 -0.0191 C( 145 PHE* 10) -4.81300000 +0 -3.87900000 +0 5.43400000 +0 0.5281 O( 146 PHE* 10) -5.37000000 +0 -4.36000000 +0 4.47700000 +0 -0.6277 C( 147 PHE 10) -6.49300000 +0 -4.83600000 +0 7.03400000 +0 -0.3747 C( 148 PHE 10) -5.74700000 +0 -5.89200000 +0 7.85100000 +0 0.0678 C( 149 PHE 10) -4.79600000 +0 -6.70300000 +0 7.25600000 +0 -0.2088 C( 150 PHE 10) -6.01400000 +0 -6.04600000 +0 9.19900000 +0 -0.2080 C( 151 PHE 10) -4.12600000 +0 -7.65300000 +0 7.99900000 +0 -0.1288 C( 152 PHE 10) -5.34100100 +0 -6.99600000 +0 9.94100000 +0 -0.1184 C( 153 PHE 10) -4.39900000 +0 -7.79900000 +0 9.34000000 +0 -0.1485 H( 154 PHE* 10) -7.36912848 +1 -2.55903026 +1 6.59586219 +1 0.2952 H( 155 PHE* 10) -4.82695021 +1 -3.55259409 +1 7.60713594 +1 0.1791 H( 156 PHE 10) -7.40065502 +1 -4.51396544 +1 7.58318995 +1 0.1638 H( 157 PHE 10) -6.86702168 +1 -5.28100115 +1 6.08640516 +1 0.1858 H( 158 PHE 10) -4.55243218 +1 -6.57712602 +1 6.19337989 +1 0.1805 H( 159 PHE 10) -6.76019508 +1 -5.41194188 +1 9.68631582 +1 0.1620 H( 160 PHE 10) -3.36969986 +1 -8.27719923 +1 7.51634493 +1 0.1480 H( 161 PHE 10) -5.55661405 +1 -7.10554970 +1 11.00738886 +1 0.1446 H( 162 PHE 10) -3.86209653 +1 -8.54850225 +1 9.92669561 +1 0.1451 N( 163 SER* 11) -3.57600000 +0 -3.49900000 +0 5.40900000 +0 -0.3856 C( 164 SER* 11) -2.80000000 +0 -3.67100000 +0 4.16000000 +0 -0.1157 C( 165 SER* 11) -2.17500000 +0 -5.07000000 +0 4.11900000 +0 0.5726 O( 166 SER* 11) -1.35800000 +0 -5.40900000 +0 4.95100000 +0 -0.5891 C( 167 SER 11) -1.70000000 +0 -2.61600000 +0 4.10800000 +0 -0.0209 O( 168 SER 11) -0.79500000 +0 -3.10700000 +0 3.13100000 +0 -0.5263 H( 169 SER* 11) -3.06328174 +1 -3.12058593 +1 6.21774682 +1 0.3077 H( 170 SER* 11) -3.49754735 +1 -3.53563863 +1 3.27115914 +1 0.1978 H( 171 SER 11) -2.07428587 +1 -1.60726060 +1 3.87675850 +1 0.1457 H( 172 SER 11) -1.08097059 +1 -2.59329298 +1 5.03366223 +1 0.1747 H( 173 SER 11) -1.10083014 +1 -2.87204528 +1 2.21760923 +1 0.3150 N( 174 PHE* 12) -2.57000000 +0 -5.84800000 +0 3.15300000 +0 -0.4123 C( 175 PHE* 12) -2.01000000 +0 -7.22700000 +0 3.04800000 +0 -0.0485 C( 176 PHE* 12) -0.82400000 +0 -7.24500000 +0 2.07900000 +0 0.5331 O( 177 PHE* 12) -0.29600000 +0 -6.20800000 +0 1.72900000 +0 -0.5249 C( 178 PHE 12) -3.10400000 +0 -8.16800000 +0 2.55600000 +0 -0.3463 C( 179 PHE 12) -4.34700000 +0 -7.99300000 +0 3.43100000 +0 0.0618 C( 180 PHE 12) -5.17700000 +0 -6.90800000 +0 3.24600000 +0 -0.1439 C( 181 PHE 12) -4.65700000 +0 -8.91500000 +0 4.41800000 +0 -0.2024 C( 182 PHE 12) -6.30600000 +0 -6.74800000 +0 4.02700000 +0 -0.0997 C( 183 PHE 12) -5.78300000 +0 -8.75000000 +0 5.20000000 +0 -0.1481 C( 184 PHE 12) -6.60500000 +0 -7.66500000 +0 5.00300000 +0 -0.2057 H( 185 PHE* 12) -3.05290286 +1 -5.49957659 +1 2.30298724 +1 0.3192 H( 186 PHE* 12) -1.63964214 +1 -7.52943792 +1 4.07525209 +1 0.1969 H( 187 PHE 12) -3.36308646 +1 -7.96703652 +1 1.49571788 +1 0.1633 H( 188 PHE 12) -2.76769595 +1 -9.22002263 +1 2.59199918 +1 0.1311 H( 189 PHE 12) -4.96012413 +1 -6.14788584 +1 2.48508650 +1 0.1680 H( 190 PHE 12) -4.00534674 +1 -9.77330777 +1 4.59550044 +1 0.1578 H( 191 PHE 12) -6.94438587 +1 -5.87070115 +1 3.87080378 +1 0.1591 H( 192 PHE 12) -6.00446612 +1 -9.47444060 +1 5.98803292 +1 0.1557 H( 193 PHE 12) -7.48162270 +1 -7.52242722 +1 5.64148935 +1 0.1540 N( 194 LYS* 13) -0.43500000 +0 -8.42600100 +0 1.66600000 +0 -0.4823 C( 195 LYS* 13) 0.73199900 +0 -8.54000000 +0 0.73100000 +0 -0.0357 C( 196 LYS* 13) 0.29500000 +0 -9.04400100 +0 -0.65300000 +0 0.5342 O( 197 LYS* 13) 0.82900000 +0 -8.61500000 +0 -1.65600000 +0 -0.5645 C( 198 LYS 13) 1.74399900 +0 -9.51700000 +0 1.32500000 +0 -0.3089 C( 199 LYS 13) 2.85900000 +0 -9.76600000 +0 0.30700000 +0 -0.2751 C( 200 LYS 13) 4.19600000 +0 -9.87300000 +0 1.04300000 +0 -0.3230 C( 201 LYS 13) 5.29500000 +0 -10.22100100 +0 0.03700000 +0 -0.1201 N( 202 LYS 13) 6.63900000 +0 -10.09800000 +0 0.67000000 +0 -0.5292 H( 203 LYS* 13) -0.74796676 +1 -9.29831822 +1 2.09080750 +1 0.2661 H( 204 LYS* 13) 1.18952933 +1 -7.51130522 +1 0.59164711 +1 0.2174 H( 205 LYS 13) 2.15401802 +1 -9.07941817 +1 2.26300620 +1 0.1693 H( 206 LYS 13) 1.27733226 +1 -10.47107460 +1 1.63110539 +1 0.1380 H( 207 LYS 13) 2.65779588 +1 -10.68280521 +1 -0.27707885 +1 0.1265 H( 208 LYS 13) 2.91795217 +1 -8.94511173 +1 -0.44323967 +1 0.1681 H( 209 LYS 13) 4.42083863 +1 -8.91309372 +1 1.55128087 +1 0.1522 H( 210 LYS 13) 4.14311004 +1 -10.63992070 +1 1.83939765 +1 0.1438 H( 211 LYS 13) 5.18221144 +1 -11.25511981 +1 -0.35035630 +1 0.1346 H( 212 LYS 13) 5.26787568 +1 -9.54779368 +1 -0.84775967 +1 0.1434 H( 213 LYS 13) 6.80431401 +1 -9.15258951 +1 0.99862125 +1 0.2108 H( 214 LYS 13) 6.72777022 +1 -10.71795087 +1 1.46761429 +1 0.2078 N( 215 THR* 14) -0.66100000 +0 -9.94200000 +0 -0.67900000 +0 -0.4105 C( 216 THR* 14) -1.11900000 +0 -10.48500100 +0 -1.99100000 +0 -0.1904 C( 217 THR* 14) -2.64600000 +0 -10.59600100 +0 -2.04200000 +0 0.5693 O( 218 THR* 14) -3.32600000 +0 -10.36300000 +0 -1.06300000 +0 -0.6208 C( 219 THR 14) -0.50300000 +0 -11.87200000 +0 -2.19800000 +0 0.2333 O( 220 THR 14) -0.51000000 +0 -12.46800000 +0 -0.90500000 +0 -0.6142 C( 221 THR 14) 0.96900000 +0 -11.78400000 +0 -2.59300000 +0 -0.5649 H( 222 THR* 14) -1.24892928 +1 -10.21555510 +1 0.10945644 +1 0.2848 H( 223 THR* 14) -0.76951164 +1 -9.76312290 +1 -2.80427575 +1 0.2315 H( 224 THR 14) -1.09645999 +1 -12.55521997 +1 -2.83466989 +1 0.1256 H( 225 THR 14) 0.29533866 +1 -12.22667851 +1 -0.39030600 +1 0.3416 H( 226 THR 14) 1.51321567 +1 -10.99802534 +1 -2.04519935 +1 0.1945 H( 227 THR 14) 1.48273015 +1 -12.74152187 +1 -2.43275607 +1 0.1854 H( 228 THR 14) 1.09721483 +1 -11.53207792 +1 -3.65565270 +1 0.1853 N( 229 LYS* 15) -3.14600000 +0 -10.95300000 +0 -3.19900000 +0 -0.4715 C( 230 LYS* 15) -4.61800000 +0 -11.08800000 +0 -3.35900000 +0 -0.0708 C( 231 LYS* 15) -5.15000100 +0 -12.22500000 +0 -2.48200000 +0 0.5659 O( 232 LYS* 15) -6.22500000 +0 -12.13100100 +0 -1.92900000 +0 -0.5642 C( 233 LYS 15) -4.93200000 +0 -11.39300000 +0 -4.82400000 +0 -0.2842 C( 234 LYS 15) -6.43700000 +0 -11.62400100 +0 -4.97700000 +0 -0.2568 C( 235 LYS 15) -6.81800000 +0 -11.49000000 +0 -6.45200100 +0 -0.3240 C( 236 LYS 15) -8.11800000 +0 -12.25300000 +0 -6.70700100 +0 -0.1284 N( 237 LYS 15) -8.92100000 +0 -11.57600000 +0 -7.76500000 +0 -0.5164 H( 238 LYS* 15) -2.60369182 +1 -10.92675659 +1 -4.07729116 +1 0.3095 H( 239 LYS* 15) -5.12505418 +1 -10.13416881 +1 -3.02647311 +1 0.1931 H( 240 LYS 15) -4.61014040 +1 -10.54132921 +1 -5.46003244 +1 0.1506 H( 241 LYS 15) -4.37473179 +1 -12.27741395 +1 -5.19059129 +1 0.1502 H( 242 LYS 15) -6.72336738 +1 -12.61896855 +1 -4.57432442 +1 0.1592 H( 243 LYS 15) -7.02411868 +1 -10.91092174 +1 -4.36298509 +1 0.1489 H( 244 LYS 15) -6.91237496 +1 -10.41838984 +1 -6.71431002 +1 0.1420 H( 245 LYS 15) -6.01918924 +1 -11.88070730 +1 -7.11051584 +1 0.1346 H( 246 LYS 15) -7.91851242 +1 -13.29847253 +1 -7.02381371 +1 0.1410 H( 247 LYS 15) -8.74762607 +1 -12.32558138 +1 -5.79270438 +1 0.1456 H( 248 LYS 15) -9.18658190 +1 -10.64067306 +1 -7.47461438 +1 0.2095 H( 249 LYS 15) -8.39322911 +1 -11.49193725 +1 -8.62733425 +1 0.2075 N( 250 GLY* 16) -4.38600000 +0 -13.27700000 +0 -2.37700000 +0 -0.4290 C( 251 GLY* 16) -4.83700000 +0 -14.42200000 +0 -1.53900000 +0 -0.2622 C( 252 GLY* 16) -5.17800000 +0 -13.94100000 +0 -0.12700000 +0 0.5876 O( 253 GLY* 16) -6.25000000 +0 -14.20100000 +0 0.38000000 +0 -0.5675 H( 254 GLY* 16) -3.53502187 +1 -13.43691057 +1 -2.91609666 +1 0.2870 H( 255 GLY* 16) -5.76553929 +1 -14.87834234 +1 -1.97586597 +1 0.2062 H( 256 GLY* 16) -4.07013832 +1 -15.22371237 +1 -1.52034532 +1 0.1760 N( 257 ASN* 17) -4.25400000 +0 -13.24500100 +0 0.47600000 +0 -0.4636 C( 258 ASN* 17) -4.49900000 +0 -12.73600000 +0 1.85000000 +0 -0.0150 C( 259 ASN* 17) -5.65900000 +0 -11.72500000 +0 1.84600000 +0 0.5358 O( 260 ASN* 17) -6.65300000 +0 -11.91900100 +0 2.51700000 +0 -0.5859 C( 261 ASN 17) -3.22800000 +0 -12.06800100 +0 2.36000000 +0 -0.4483 C( 262 ASN 17) -2.12900000 +0 -13.12200000 +0 2.50800000 +0 0.5752 O( 263 ASN 17) -1.95500000 +0 -13.71000000 +0 3.55700000 +0 -0.5365 N( 264 ASN 17) -1.36800000 +0 -13.39000000 +0 1.48300000 +0 -0.5579 H( 265 ASN* 17) -3.43742920 +1 -12.85978606 +1 -0.01183807 +1 0.2872 H( 266 ASN* 17) -4.79744159 +1 -13.60399425 +1 2.51548973 +1 0.2128 H( 267 ASN 17) -2.91181722 +1 -11.21727949 +1 1.72838374 +1 0.1646 H( 268 ASN 17) -3.41941868 +1 -11.63829366 +1 3.37530287 +1 0.2144 H( 269 ASN 17) -1.49959379 +1 -13.01774055 +1 0.54356059 +1 0.2778 H( 270 ASN 17) -0.66670170 +1 -14.12937557 +1 1.54313780 +1 0.2864 N( 271 LEU* 18) -5.50100000 +0 -10.66700000 +0 1.09000000 +0 -0.4617 C( 272 LEU* 18) -6.59200000 +0 -9.64000000 +0 1.01800000 +0 -0.0118 C( 273 LEU* 18) -7.93800000 +0 -10.35600000 +0 0.86500000 +0 0.5910 O( 274 LEU* 18) -8.89500000 +0 -10.03900000 +0 1.53900000 +0 -0.6716 C( 275 LEU 18) -6.30900000 +0 -8.72900000 +0 -0.20800000 +0 -0.3490 C( 276 LEU 18) -7.42200000 +0 -7.64900000 +0 -0.43800000 +0 0.0800 C( 277 LEU 18) -8.72900000 +0 -8.28900100 +0 -0.92000000 +0 -0.5263 C( 278 LEU 18) -7.69100000 +0 -6.85600000 +0 0.84500000 +0 -0.5094 H( 279 LEU* 18) -4.72238100 +1 -10.54043734 +1 0.42461984 +1 0.3062 H( 280 LEU* 18) -6.59813179 +1 -9.04719547 +1 1.97605837 +1 0.1971 H( 281 LEU 18) -5.34179973 +1 -8.21545555 +1 -0.05558404 +1 0.1402 H( 282 LEU 18) -6.19166237 +1 -9.33829910 +1 -1.12350016 +1 0.1523 H( 283 LEU 18) -7.04061936 +1 -6.95835819 +1 -1.22831525 +1 0.1190 H( 284 LEU 18) -8.56243135 +1 -9.14601993 +1 -1.57819861 +1 0.1454 H( 285 LEU 18) -9.37114760 +1 -8.62019167 +1 -0.09481398 +1 0.1661 H( 286 LEU 18) -9.32762574 +1 -7.56247920 +1 -1.48766083 +1 0.1640 H( 287 LEU 18) -6.77862368 +1 -6.40060200 +1 1.24476231 +1 0.1575 H( 288 LEU 18) -8.40948539 +1 -6.04582635 +1 0.65745995 +1 0.1704 H( 289 LEU 18) -8.11628301 +1 -7.48684224 +1 1.63417826 +1 0.1454 N( 290 THR* 19) -7.97300100 +0 -11.32100000 +0 -0.01300000 +0 -0.4511 C( 291 THR* 19) -9.24200100 +0 -12.07100000 +0 -0.23100000 +0 -0.1348 C( 292 THR* 19) -9.70500000 +0 -12.71900000 +0 1.07700000 +0 0.5609 O( 293 THR* 19) -10.88000000 +0 -12.74600000 +0 1.36900000 +0 -0.6184 C( 294 THR 19) -9.01000000 +0 -13.15700000 +0 -1.28500000 +0 0.2219 O( 295 THR 19) -8.62000000 +0 -12.44700100 +0 -2.45700000 +0 -0.5885 C( 296 THR 19) -10.31000000 +0 -13.86400000 +0 -1.65700000 +0 -0.5507 H( 297 THR* 19) -7.22830049 +1 -11.51650285 +1 -0.70391194 +1 0.3353 H( 298 THR* 19) -10.04656687 +1 -11.35403363 +1 -0.55848910 +1 0.1765 H( 299 THR 19) -8.14504905 +1 -13.82243986 +1 -1.05893632 +1 0.1712 H( 300 THR 19) -9.36986919 +1 -11.96883321 +1 -2.86420858 +1 0.3209 H( 301 THR 19) -11.10221825 +1 -13.16366726 +1 -1.95059258 +1 0.1760 H( 302 THR 19) -10.14630150 +1 -14.55005219 +1 -2.49729094 +1 0.1697 H( 303 THR 19) -10.71661984 +1 -14.46016896 +1 -0.82532639 +1 0.1917 N( 304 LYS* 20) -8.77300100 +0 -13.23000000 +0 1.83300000 +0 -0.4601 C( 305 LYS* 20) -9.15300000 +0 -13.87200000 +0 3.12900000 +0 -0.0278 C( 306 LYS* 20) -9.94900000 +0 -12.87800000 +0 3.97800000 +0 0.5849 O( 307 LYS* 20) -10.85100000 +0 -13.25200100 +0 4.70200000 +0 -0.6168 C( 308 LYS 20) -7.88700000 +0 -14.28400000 +0 3.87600000 +0 -0.2945 C( 309 LYS 20) -8.06000000 +0 -15.70700000 +0 4.41200000 +0 -0.2738 C( 310 LYS 20) -6.93000000 +0 -16.01100000 +0 5.39800000 +0 -0.2987 C( 311 LYS 20) -6.87900000 +0 -17.51800200 +0 5.65300000 +0 -0.1358 N( 312 LYS 20) -6.67100000 +0 -17.79399900 +0 7.10200000 +0 -0.5336 H( 313 LYS* 20) -7.76083813 +1 -13.27669411 +1 1.58684944 +1 0.3370 H( 314 LYS* 20) -9.82030835 +1 -14.75551147 +1 2.90934134 +1 0.1881 H( 315 LYS 20) -6.99534992 +1 -14.23302341 +1 3.21093808 +1 0.1621 H( 316 LYS 20) -7.64724593 +1 -13.57608605 +1 4.69445930 +1 0.1567 H( 317 LYS 20) -9.04030446 +1 -15.82239558 +1 4.91763006 +1 0.1489 H( 318 LYS 20) -8.05869301 +1 -16.43137419 +1 3.57475716 +1 0.1437 H( 319 LYS 20) -5.95743539 +1 -15.66053256 +1 5.00187962 +1 0.1347 H( 320 LYS 20) -7.08827525 +1 -15.43705722 +1 6.33110292 +1 0.1369 H( 321 LYS 20) -7.81341682 +1 -18.03525618 +1 5.34276764 +1 0.1425 H( 322 LYS 20) -6.06055361 +1 -18.00279913 +1 5.07988793 +1 0.1381 H( 323 LYS 20) -5.80930915 +1 -17.37207810 +1 7.43256489 +1 0.2061 H( 324 LYS 20) -7.42891178 +1 -17.40701468 +1 7.65510956 +1 0.2082 N( 325 HIS* 21) -9.58900100 +0 -11.63000000 +0 3.87300000 +0 -0.4511 C( 326 HIS* 21) -10.31700000 +0 -10.58500000 +0 4.64500000 +0 -0.0302 C( 327 HIS* 21) -11.72300100 +0 -10.42300000 +0 4.07500000 +0 0.5299 O( 328 HIS* 21) -12.70300000 +0 -10.50500000 +0 4.78900000 +0 -0.5934 C( 329 HIS 21) -9.55700000 +0 -9.28300000 +0 4.51900000 +0 -0.3202 C( 330 HIS 21) -10.20200100 +0 -8.20100000 +0 5.38500000 +0 -0.0585 N( 331 HIS 21) -10.48100000 +0 -8.30600000 +0 6.63000000 +0 -0.0025 C( 332 HIS 21) -10.58200100 +0 -6.92300000 +0 5.03200000 +0 -0.1766 C( 333 HIS 21) -10.99300000 +0 -7.21500000 +0 7.07600000 +0 -0.1793 N( 334 HIS 21) -11.08100000 +0 -6.32300000 +0 6.11800000 +0 -0.0161 H( 335 HIS* 21) -8.83068303 +1 -11.28675996 +1 3.25133435 +1 0.3190 H( 336 HIS* 21) -10.41211896 +1 -10.93313494 +1 5.71235315 +1 0.1723 H( 337 HIS 21) -8.48753487 +1 -9.40412258 +1 4.80871881 +1 0.1891 H( 338 HIS 21) -9.50009850 +1 -8.93374096 +1 3.45904602 +1 0.1943 H( 339 HIS 21) -10.32020414 +1 -9.14772965 +1 7.20058621 +1 0.2748 H( 340 HIS 21) -10.49670527 +1 -6.45366429 +1 4.05103534 +1 0.2169 H( 341 HIS 21) -11.31265846 +1 -7.03231756 +1 8.12091458 +1 0.2366 N( 342 MET* 22) -11.78800000 +0 -10.19300000 +0 2.79400000 +0 -0.4371 C( 343 MET* 22) -13.12500000 +0 -10.04100000 +0 2.14100000 +0 -0.0661 C( 344 MET* 22) -13.89400000 +0 -11.36200000 +0 2.23700000 +0 0.5624 O( 345 MET* 22) -15.10600100 +0 -11.39100000 +0 2.15200000 +0 -0.5519 C( 346 MET 22) -12.94300100 +0 -9.68500000 +0 0.66200000 +0 -0.2616 C( 347 MET 22) -12.16300000 +0 -8.37400100 +0 0.52800000 +0 -0.3650 S( 348 MET 22) -13.10000000 +0 -6.82900000 +0 0.61800000 +0 0.0189 C( 349 MET 22) -12.40700100 +0 -6.21400000 +0 2.17300000 +0 -0.5157 H( 350 MET* 22) -10.97699797 +1 -10.25161369 +1 2.15232516 +1 0.3101 H( 351 MET* 22) -13.70837428 +1 -9.25083623 +1 2.68101263 +1 0.1641 H( 352 MET 22) -12.42589054 +1 -10.50047120 +1 0.12143274 +1 0.1410 H( 353 MET 22) -13.95721960 +1 -9.59060069 +1 0.19343967 +1 0.2099 H( 354 MET 22) -11.30807458 +1 -8.33958967 +1 1.23062936 +1 0.1697 H( 355 MET 22) -11.69547855 +1 -8.36619363 +1 -0.48562952 +1 0.1653 H( 356 MET 22) -12.54066269 +1 -6.93493252 +1 2.98600454 +1 0.1648 H( 357 MET 22) -11.34323367 +1 -5.97992903 +1 2.07764902 +1 0.1575 H( 358 MET 22) -12.93349644 +1 -5.29264244 +1 2.46292196 +1 0.1820 N( 359 LYS* 23) -13.16200100 +0 -12.43000000 +0 2.41100000 +0 -0.4663 C( 360 LYS* 23) -13.81500100 +0 -13.76800000 +0 2.50700000 +0 -0.0211 C( 361 LYS* 23) -14.65400000 +0 -13.84700000 +0 3.78100000 +0 0.5649 O( 362 LYS* 23) -15.86100000 +0 -13.96900000 +0 3.72700000 +0 -0.5410 C( 363 LYS 23) -12.73100100 +0 -14.84900000 +0 2.53400000 +0 -0.3179 C( 364 LYS 23) -13.38900000 +0 -16.22800100 +0 2.51100000 +0 -0.2592 C( 365 LYS 23) -12.95500000 +0 -16.97000100 +0 1.24600000 +0 -0.2687 C( 366 LYS 23) -13.54900000 +0 -18.38000100 +0 1.26300000 +0 -0.1470 N( 367 LYS 23) -13.60800000 +0 -18.93899900 +0 -0.11700000 +0 -0.5218 H( 368 LYS* 23) -12.14600945 +1 -12.44744110 +1 2.56923230 +1 0.3164 H( 369 LYS* 23) -14.51132162 +1 -13.89596585 +1 1.62997603 +1 0.1835 H( 370 LYS 23) -12.05339647 +1 -14.70045251 +1 1.66403621 +1 0.1654 H( 371 LYS 23) -12.07989220 +1 -14.74212256 +1 3.42784874 +1 0.1603 H( 372 LYS 23) -13.10620453 +1 -16.79893347 +1 3.41607903 +1 0.1334 H( 373 LYS 23) -14.49760117 +1 -16.15575626 +1 2.54232262 +1 0.1621 H( 374 LYS 23) -13.31247565 +1 -16.42716572 +1 0.34396348 +1 0.1620 H( 375 LYS 23) -11.85529988 +1 -17.01472821 +1 1.16168039 +1 0.1218 H( 376 LYS 23) -12.99030128 +1 -19.02576035 +1 1.97437746 +1 0.0942 H( 377 LYS 23) -14.60035376 +1 -18.34254980 +1 1.63907033 +1 0.1434 H( 378 LYS 23) -12.67463836 +1 -19.06884297 +1 -0.49322469 +1 0.1947 H( 379 LYS 23) -14.04924092 +1 -19.85277676 +1 -0.11113283 +1 0.2007 N( 380 SER* 24) -13.99600000 +0 -13.77700000 +0 4.90500000 +0 -0.4387 C( 381 SER* 24) -14.74600000 +0 -13.83800000 +0 6.18700000 +0 -0.0897 C( 382 SER* 24) -15.90000000 +0 -12.83400000 +0 6.15000000 +0 0.5346 O( 383 SER* 24) -16.03500000 +0 -12.07800000 +0 5.20800000 +0 -0.5611 C( 384 SER 24) -13.80400100 +0 -13.49200100 +0 7.33900000 +0 -0.0463 O( 385 SER 24) -14.57000000 +0 -13.75500000 +0 8.50500000 +0 -0.5577 H( 386 SER* 24) -13.04476342 +1 -13.37405269 +1 4.96491962 +1 0.3031 H( 387 SER* 24) -15.15957089 +1 -14.87919499 +1 6.31093638 +1 0.1910 H( 388 SER 24) -12.91256731 +1 -14.15534189 +1 7.35571269 +1 0.1576 H( 389 SER 24) -13.47623500 +1 -12.43528328 +1 7.30809999 +1 0.1332 H( 390 SER 24) -14.26287976 +1 -13.20572799 +1 9.25318107 +1 0.3189 N( 391 LYS* 25) -16.70700100 +0 -12.84500000 +0 7.16800000 +0 -0.4481 C( 392 LYS* 25) -17.85100000 +0 -11.89300000 +0 7.19600000 +0 -0.0641 C( 393 LYS* 25) -17.36500200 +0 -10.49300000 +0 7.56400000 +0 0.5107 O( 394 LYS* 25) -18.09199900 +0 -9.72000000 +0 8.15400000 +0 -0.5367 C( 395 LYS 25) -18.87400100 +0 -12.37000100 +0 8.22100000 +0 -0.2894 C( 396 LYS 25) -19.69400000 +0 -13.50900100 +0 7.61400000 +0 -0.2426 C( 397 LYS 25) -20.53100000 +0 -14.15900000 +0 8.71100000 +0 -0.2632 C( 398 LYS 25) -21.29200000 +0 -15.34900000 +0 8.12500000 +0 -0.1429 N( 399 LYS 25) -22.44300100 +0 -14.87700100 +0 7.30300000 +0 -0.5248 H( 400 LYS* 25) -16.54435105 +1 -13.40218942 +1 8.02069883 +1 0.3067 H( 401 LYS* 25) -18.30205383 +1 -11.83675677 +1 6.15935620 +1 0.1949 H( 402 LYS 25) -18.38595396 +1 -12.67366967 +1 9.16638429 +1 0.1413 H( 403 LYS 25) -19.53533328 +1 -11.51735320 +1 8.50824793 +1 0.1860 H( 404 LYS 25) -20.34179017 +1 -13.11818914 +1 6.80446683 +1 0.1459 H( 405 LYS 25) -19.03022723 +1 -14.25815932 +1 7.13889285 +1 0.1317 H( 406 LYS 25) -19.89726996 +1 -14.49832668 +1 9.55078812 +1 0.1263 H( 407 LYS 25) -21.24730451 +1 -13.42929624 +1 9.14330212 +1 0.1562 H( 408 LYS 25) -20.59826060 +1 -16.01453538 +1 7.56506893 +1 0.1042 H( 409 LYS 25) -21.70731681 +1 -15.96600793 +1 8.95569559 +1 0.1304 H( 410 LYS 25) -22.11911850 +1 -14.38801826 +1 6.47355844 +1 0.2092 H( 411 LYS 25) -22.99868062 +1 -15.66462345 +1 6.98754153 +1 0.2000 N( 412 ALA* 26) -16.14100100 +0 -10.19700100 +0 7.21500000 +0 -0.4676 C( 413 ALA* 26) -15.60800000 +0 -8.84200000 +0 7.52900000 +0 -0.0359 C( 414 ALA* 26) -16.64100100 +0 -7.79300000 +0 7.12000000 +0 0.5364 O( 415 ALA* 26) -17.51800200 +0 -7.45300000 +0 7.88800000 +0 -0.5231 C( 416 ALA 26) -14.31100100 +0 -8.61800000 +0 6.75400000 +0 -0.5141 H( 417 ALA* 26) -15.65294664 +1 -10.63510656 +1 6.39862008 +1 0.3286 H( 418 ALA* 26) -15.45230786 +1 -8.75846858 +1 8.63907953 +1 0.1826 H( 419 ALA 26) -14.39044132 +1 -8.85527576 +1 5.68097390 +1 0.1673 H( 420 ALA 26) -13.93760771 +1 -7.59275779 +1 6.86712832 +1 0.1788 H( 421 ALA 26) -13.51964481 +1 -9.29905167 +1 7.10394242 +1 0.1720 N( 422 HIS* 27) -16.51499900 +0 -7.29800000 +0 5.91800000 +0 -0.4532 C( 423 HIS* 27) -17.50199900 +0 -6.28800000 +0 5.44600000 +0 -0.0345 C( 424 HIS* 27) -17.24600000 +0 -5.90200000 +0 3.99100000 +0 0.4749 O( 425 HIS* 27) -16.73600000 +0 -4.83400000 +0 3.71600000 +0 -0.5250 C( 426 HIS 27) -17.42800100 +0 -5.04100000 +0 6.31600000 +0 -0.2718 C( 427 HIS 27) -15.97100100 +0 -4.62200000 +0 6.55300000 +0 -0.0001 N( 428 HIS 27) -15.62800000 +0 -3.68600000 +0 7.34300000 +0 0.0234 C( 429 HIS 27) -14.76500000 +0 -5.09300000 +0 6.00000000 +0 -0.1881 C( 430 HIS 27) -14.37000100 +0 -3.51800000 +0 7.34500000 +0 -0.2250 N( 431 HIS 27) -13.77400000 +0 -4.35800000 +0 6.53700000 +0 -0.0515 H( 432 HIS* 27) -15.85389410 +1 -7.64342255 +1 5.22102398 +1 0.2748 H( 433 HIS* 27) -18.54135190 +1 -6.72191397 +1 5.56435743 +1 0.1691 H( 434 HIS 27) -17.97435599 +1 -4.19886901 +1 5.83851299 +1 0.1775 H( 435 HIS 27) -17.91581871 +1 -5.24956011 +1 7.29830443 +1 0.1835 H( 436 HIS 27) -16.28399189 +1 -3.12228972 +1 7.90409315 +1 0.2688 H( 437 HIS 27) -14.61971687 +1 -5.84066365 +1 5.23581253 +1 0.1969 H( 438 HIS 27) -13.81716291 +1 -2.77873246 +1 7.97121088 +1 0.2505 N( 439 SER* 28) -17.60100000 +0 -6.76900000 +0 3.08500000 +0 -0.4276 C( 440 SER* 28) -17.39099900 +0 -6.43000000 +0 1.65600000 +0 -0.1207 C( 441 SER* 28) -18.17300000 +0 -7.37300000 +0 0.74100000 +0 0.5462 O( 442 SER* 28) -17.64800100 +0 -7.88500000 +0 -0.22700000 +0 -0.5163 C( 443 SER 28) -15.91900100 +0 -6.53400000 +0 1.35200000 +0 0.0118 O( 444 SER 28) -15.70500000 +0 -7.91700000 +0 1.11600000 +0 -0.5176 H( 445 SER* 28) -17.86700176 +1 -7.73968230 +1 3.29428599 +1 0.2958 H( 446 SER* 28) -17.74714939 +1 -5.36469680 +1 1.48143878 +1 0.1981 H( 447 SER 28) -15.68053111 +1 -6.05888181 +1 0.37221061 +1 0.1705 H( 448 SER 28) -15.27220613 +1 -6.11477107 +1 2.14061088 +1 0.1330 H( 449 SER 28) -15.57731794 +1 -8.42279256 +1 1.94212847 +1 0.2991 N( 450 LYS* 29) -19.41400100 +0 -7.57900000 +0 1.06500000 +0 -0.4646 C( 451 LYS* 29) -20.25199900 +0 -8.47200000 +0 0.21200000 +0 -0.0627 C( 452 LYS* 29) -20.83400000 +0 -7.66700000 +0 -0.95300000 +0 0.5261 O( 453 LYS* 29) -21.97200000 +0 -7.85300000 +0 -1.33400000 +0 -0.5832 C( 454 LYS 29) -21.39600000 +0 -9.05200000 +0 1.04900000 +0 -0.3029 C( 455 LYS 29) -20.82500100 +0 -10.03500000 +0 2.09000000 +0 -0.2200 C( 456 LYS 29) -21.95200000 +0 -10.92700000 +0 2.64700000 +0 -0.3328 C( 457 LYS 29) -22.84800000 +0 -10.11700100 +0 3.59700000 +0 -0.1318 N( 458 LYS 29) -24.26700000 +0 -10.16900100 +0 3.14400000 +0 -0.5377 H( 459 LYS* 29) -19.91179461 +1 -7.11454025 +1 1.82684612 +1 0.2819 H( 460 LYS* 29) -19.60432910 +1 -9.29679909 +1 -0.21076795 +1 0.1967 H( 461 LYS 29) -22.00301826 +1 -8.26078503 +1 1.52503869 +1 0.1513 H( 462 LYS 29) -22.10645030 +1 -9.56830976 +1 0.36491993 +1 0.1728 H( 463 LYS 29) -20.05045767 +1 -10.67718079 +1 1.62196394 +1 0.1445 H( 464 LYS 29) -20.31556674 +1 -9.49622254 +1 2.90784981 +1 0.1357 H( 465 LYS 29) -22.52460307 +1 -11.37619273 +1 1.81684887 +1 0.1355 H( 466 LYS 29) -21.50781518 +1 -11.78964162 +1 3.18186017 +1 0.1545 H( 467 LYS 29) -22.80164050 +1 -10.51696389 +1 4.63393575 +1 0.1492 H( 468 LYS 29) -22.54380115 +1 -9.05251160 +1 3.66521808 +1 0.1365 H( 469 LYS 29) -24.37332520 +1 -9.73070706 +1 2.23493206 +1 0.2064 H( 470 LYS 29) -24.58649379 +1 -11.12805480 +1 3.05436987 +1 0.2060 N( 471 LYS* 30) -20.03300100 +0 -6.78800000 +0 -1.49200000 +0 -0.4189 C( 472 LYS* 30) -20.50899900 +0 -5.95600000 +0 -2.62600000 +0 -0.0537 C( 473 LYS* 30) -19.31600000 +0 -5.34400000 +0 -3.36900000 +0 0.5977 O( 474 LYS* 30) -18.36800000 +0 -5.00300000 +0 -2.68100000 +0 -0.5545 C( 475 LYS 30) -21.40000200 +0 -4.83500000 +0 -2.08600000 +0 -0.2754 C( 476 LYS 30) -22.84100000 +0 -5.05600000 +0 -2.55000000 +0 -0.2667 C( 477 LYS 30) -23.75700000 +0 -4.09400000 +0 -1.79300000 +0 -0.3005 C( 478 LYS 30) -24.97399900 +0 -3.77200000 +0 -2.66000000 +0 -0.1305 N( 479 LYS 30) -24.69500000 +0 -2.59400000 +0 -3.52800000 +0 -0.5286 O( 480 LYS 30) -19.42100100 +0 -5.25300000 +0 -4.58100000 +0 -0.4611 H( 481 LYS* 30) -19.02314810 +1 -6.67256286 +1 -1.28976684 +1 0.3135 H( 482 LYS* 30) -21.09443471 +1 -6.61764286 +1 -3.33355067 +1 0.1819 H( 483 LYS 30) -21.35346075 +1 -4.80110867 +1 -0.97657486 +1 0.1643 H( 484 LYS 30) -21.03976283 +1 -3.83731767 +1 -2.40688301 +1 0.1421 H( 485 LYS 30) -22.91563309 +1 -4.91699942 +1 -3.64359778 +1 0.1310 H( 486 LYS 30) -23.14804947 +1 -6.10873758 +1 -2.34767250 +1 0.1708 H( 487 LYS 30) -24.07690402 +1 -4.55294843 +1 -0.83601336 +1 0.1494 H( 488 LYS 30) -23.23416914 +1 -3.16237563 +1 -1.49973540 +1 0.1465 H( 489 LYS 30) -25.31599360 +1 -4.65557861 +1 -3.23554439 +1 0.1184 H( 490 LYS 30) -25.83807118 +1 -3.48357175 +1 -2.01378934 +1 0.1393 H( 491 LYS 30) -23.71933331 +1 -2.31781882 +1 -3.47642949 +1 0.2079 H( 492 LYS 30) -24.88029685 +1 -2.81341495 +1 -4.50178987 +1 0.1992 Zn( 493 Zn ) -11.78500000 +0 -4.45100000 +0 6.22200000 +0 0.2353 H( 494 LYS 30) -18.68122500 +1 -4.83558218 +1 -5.11995599 +1 0.3772