SUMMARY OF PM7 CALCULATION, Site No: 9705 MOPAC2012 (Version: 12.132M) Sat May 19 00:35:01 2012 No. of days left = 93 Empirical Formula: C157 H244 N48 O41 S3 Zn = 494 atoms GNORM=3 LBFGS OPT geo_ref="Zinc_Finger_(3ZNF).mop"0 PDBOUT SETUP PL MOZYME 3ZNF HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -2114.60252 KCAL/MOL = -8847.49695 KJ/MOL FINAL STRESS = 0.00000 KCAL/MOL = 0.00000 KJ/MOL HEAT OF FORMATION = -2114.60252 KCAL/MOL = -8847.49695 KJ/MOL TOTAL DISTORTION = 738.94989 Angstroms AVERAGE DISTORTION = 1.49585 Angstroms per atom (all atoms) RMS DISTORTION = 1.95221 Angstroms per atom (all atoms) TOTAL ENERGY = -44202.26867 EV ELECTRONIC ENERGY = -1534525.91896 EV CORE-CORE REPULSION = 1490323.65029 EV GRADIENT NORM = 3.80729 DIPOLE = 40.35507 DEBYE NO. OF FILLED LEVELS = 689 MOLECULAR WEIGHT = 3621.512 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 213 H 494 32.88320 H 379 H 139 23.19404 H 405 H 34 20.54849 SCF CALCULATIONS = 15 COMPUTATION TIME = 4 MINUTES AND 6.531 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 GNORM=3 LBFGS OPT geo_ref="Zinc_Finger_(3ZNF).mop"0 PDBOUT SETUP PL MOZYME 3ZNF N( 1 ARG* 1) 9.20701537 +1 6.51854919 +1 -1.50593304 +1 -0.6307 C( 2 ARG* 1) 9.39005066 +1 5.35780231 +1 -2.38904446 +1 0.0007 C( 3 ARG* 1) 8.49020560 +1 5.46753133 +1 -3.63249080 +1 0.5189 O( 4 ARG* 1) 7.61557856 +1 6.30728433 +1 -3.71854306 +1 -0.5436 C( 5 ARG 1) 9.05076056 +1 4.05829989 +1 -1.63048523 +1 -0.2847 C( 6 ARG 1) 10.30768297 +1 3.33027143 +1 -1.15056048 +1 -0.2696 C( 7 ARG 1) 11.09044246 +1 4.15940993 +1 -0.11497580 +1 -0.0902 N( 8 ARG 1) 11.84070766 +1 3.24788511 +1 0.78396312 +1 -0.6302 C( 9 ARG 1) 11.04332841 +1 2.36084431 +1 1.59455741 +1 0.5504 N( 10 ARG 1) 9.92318243 +1 2.87116799 +1 2.22992679 +1 -0.6441 N( 11 ARG 1) 11.35391844 +1 1.10740313 +1 1.75232832 +1 -0.7360 H( 12 ARG* 1) 10.46267893 +1 5.34844279 +1 -2.71796860 +1 0.1542 H( 13 ARG 1) 8.39103080 +1 4.28124345 +1 -0.76238096 +1 0.1808 H( 14 ARG 1) 8.44780745 +1 3.36679028 +1 -2.25132566 +1 0.1495 H( 15 ARG 1) 10.00563572 +1 2.35852298 +1 -0.71161326 +1 0.1439 H( 16 ARG 1) 10.96650465 +1 3.06864979 +1 -1.99817705 +1 0.1365 H( 17 ARG 1) 11.83437740 +1 4.80848779 +1 -0.62749169 +1 0.1440 H( 18 ARG 1) 10.41017209 +1 4.85711546 +1 0.42823869 +1 0.1638 H( 19 ARG 1) 12.56214641 +1 3.73140537 +1 1.31633890 +1 0.2897 H( 20 ARG 1) 9.47717742 +1 3.68986316 +1 1.84085148 +1 0.3301 H( 21 ARG 1) 9.28653552 +1 2.22367406 +1 2.67660691 +1 0.3234 H( 22 ARG 1) 12.25109414 +1 0.78629352 +1 1.42741865 +1 0.2843 H( 23 ARG* 1) 9.45212850 +1 7.38380253 +1 -1.96590924 +1 0.2590 H( 24 ARG* 1) 8.25060609 +1 6.60774380 +1 -1.17601791 +1 0.2811 N( 25 PRO* 2) 8.64508153 +1 4.55386650 +1 -4.65310942 +1 -0.5358 C( 26 PRO* 2) 7.76957619 +1 4.59529190 +1 -5.83016430 +1 0.0275 C( 27 PRO* 2) 6.44272618 +1 3.85726103 +1 -5.59361841 +1 0.5628 O( 28 PRO* 2) 5.56669047 +1 3.84742411 +1 -6.43543062 +1 -0.5511 C( 29 PRO 2) 8.54865796 +1 3.87706193 +1 -6.94963033 +1 -0.2834 C( 30 PRO 2) 9.58246237 +1 2.99716876 +1 -6.22718884 +1 -0.2923 C( 31 PRO 2) 9.77846659 +1 3.63260945 +1 -4.83514718 +1 -0.0532 H( 32 PRO* 2) 7.51556639 +1 5.65982442 +1 -6.09490881 +1 0.1953 H( 33 PRO 2) 7.88212041 +1 3.28513385 +1 -7.60096869 +1 0.1627 H( 34 PRO 2) 9.04249939 +1 4.61246410 +1 -7.60964250 +1 0.1580 H( 35 PRO 2) 9.21553492 +1 1.95805340 +1 -6.13364270 +1 0.1539 H( 36 PRO 2) 10.52931468 +1 2.93769554 +1 -6.78549318 +1 0.1517 H( 37 PRO 2) 9.77746094 +1 2.86014040 +1 -4.03468878 +1 0.1482 H( 38 PRO 2) 10.73998794 +1 4.18445399 +1 -4.77417688 +1 0.1366 N( 39 TYR* 3) 6.26488607 +1 3.22988260 +1 -4.37991818 +1 -0.5781 C( 40 TYR* 3) 5.07075610 +1 2.43390871 +1 -4.12610484 +1 0.0315 C( 41 TYR* 3) 4.51407925 +1 3.01294565 +1 -2.80975928 +1 0.5893 O( 42 TYR* 3) 5.12389242 +1 2.87436280 +1 -1.76372041 +1 -0.6146 C( 43 TYR 3) 5.43162534 +1 0.95293855 +1 -3.89561283 +1 -0.3263 C( 44 TYR 3) 6.23012418 +1 0.41497600 +1 -5.03704175 +1 -0.0616 C( 45 TYR 3) 5.63586346 +1 0.21760393 +1 -6.28494941 +1 -0.0824 C( 46 TYR 3) 7.58644650 +1 0.12566460 +1 -4.85529606 +1 -0.1083 C( 47 TYR 3) 6.37023455 +1 -0.32182053 +1 -7.33821555 +1 -0.3200 C( 48 TYR 3) 8.33606447 +1 -0.42602714 +1 -5.88596135 +1 -0.2809 C( 49 TYR 3) 7.70586596 +1 -0.65625924 +1 -7.11167634 +1 0.2642 O( 50 TYR 3) 8.46917229 +1 -1.28045089 +1 -8.04580389 +1 -0.4794 H( 51 TYR* 3) 7.02740362 +1 3.09066505 +1 -3.72694966 +1 0.3338 H( 52 TYR* 3) 4.34708312 +1 2.53430045 +1 -4.97917759 +1 0.1821 H( 53 TYR 3) 6.00755641 +1 0.85938867 +1 -2.93906650 +1 0.1953 H( 54 TYR 3) 4.50646294 +1 0.36098463 +1 -3.75104586 +1 0.1561 H( 55 TYR 3) 4.59314552 +1 0.49866476 +1 -6.44382648 +1 0.1646 H( 56 TYR 3) 8.07026943 +1 0.33777982 +1 -3.89363067 +1 0.1923 H( 57 TYR 3) 5.91829172 +1 -0.45617855 +1 -8.31493209 +1 0.1637 H( 58 TYR 3) 9.39604791 +1 -0.65219825 +1 -5.75634826 +1 0.1939 H( 59 TYR 3) 8.06215942 +1 -1.26012609 +1 -8.94497820 +1 0.3318 N( 60 HIS* 4) 3.32626235 +1 3.68857245 +1 -2.86163466 +1 -0.5495 C( 61 HIS* 4) 2.91256514 +1 4.46935371 +1 -1.69930176 +1 -0.0018 C( 62 HIS* 4) 1.41396324 +1 4.26440242 +1 -1.45191574 +1 0.5522 O( 63 HIS* 4) 0.60462793 +1 4.14441006 +1 -2.34718696 +1 -0.5346 C( 64 HIS 4) 3.13286306 +1 5.98998673 +1 -1.92734361 +1 -0.2916 C( 65 HIS 4) 4.18688884 +1 6.46365391 +1 -1.01568787 +1 0.0116 N( 66 HIS 4) 3.93192801 +1 6.87940375 +1 0.29097781 +1 -0.3050 C( 67 HIS 4) 5.57253009 +1 6.52978024 +1 -1.18830921 +1 -0.0840 C( 68 HIS 4) 5.16097000 +1 7.15089601 +1 0.87873263 +1 0.0552 N( 69 HIS 4) 6.16110765 +1 6.94059441 +1 -0.00579430 +1 -0.4517 H( 70 HIS* 4) 2.81703003 +1 3.84688274 +1 -3.72267032 +1 0.3332 H( 71 HIS* 4) 3.51262061 +1 4.12779819 +1 -0.79757242 +1 0.2168 H( 72 HIS 4) 3.41799995 +1 6.19131559 +1 -2.98591934 +1 0.1873 H( 73 HIS 4) 2.18817742 +1 6.56383868 +1 -1.78930113 +1 0.1811 H( 74 HIS 4) 3.04309716 +1 6.82720936 +1 0.75499223 +1 0.3385 H( 75 HIS 4) 6.15080642 +1 6.32183272 +1 -2.07180504 +1 0.2010 H( 76 HIS 4) 5.27642012 +1 7.48534293 +1 1.89375704 +1 0.1842 N( 77 CYS* 5) 1.06235711 +1 4.21816637 +1 -0.11705170 +1 -0.5972 C( 78 CYS* 5) -0.33607408 +1 4.44016118 +1 0.26172551 +1 0.0170 C( 79 CYS* 5) -0.51486267 +1 5.96248223 +1 0.45895323 +1 0.5884 O( 80 CYS* 5) 0.40171519 +1 6.65105823 +1 0.87520519 +1 -0.6116 C( 81 CYS 5) -0.61086762 +1 3.73610632 +1 1.59078795 +1 -0.2760 S( 82 CYS 5) -2.38976777 +1 3.90532486 +1 1.99126594 +1 -0.5993 H( 83 CYS* 5) 1.74916423 +1 4.47398814 +1 0.60085398 +1 0.3470 H( 84 CYS* 5) -1.00388152 +1 4.05179595 +1 -0.55804479 +1 0.1903 H( 85 CYS 5) -0.34357185 +1 2.66591143 +1 1.52263154 +1 0.1555 H( 86 CYS 5) -0.01581921 +1 4.18795824 +1 2.40446606 +1 0.1556 N( 87 SER* 6) -1.70748352 +1 6.48954451 +1 0.03321951 +1 -0.5736 C( 88 SER* 6) -1.98503627 +1 7.91937572 +1 0.14345617 +1 -0.0601 C( 89 SER* 6) -3.11617458 +1 8.25165014 +1 1.12987075 +1 0.5470 O( 90 SER* 6) -3.74670891 +1 9.28269791 +1 1.01818854 +1 -0.5227 C( 91 SER 6) -2.41002821 +1 8.45405301 +1 -1.24819489 +1 -0.0042 O( 92 SER 6) -1.34839634 +1 8.34410005 +1 -2.16292570 +1 -0.5282 H( 93 SER* 6) -2.50022541 +1 5.88973295 +1 -0.17930611 +1 0.3336 H( 94 SER* 6) -1.05304320 +1 8.46645335 +1 0.48044268 +1 0.2139 H( 95 SER 6) -3.29339321 +1 7.92364895 +1 -1.64396607 +1 0.1259 H( 96 SER 6) -2.61602692 +1 9.54428795 +1 -1.20891425 +1 0.1740 H( 97 SER 6) -0.98607639 +1 7.43340363 +1 -2.15720974 +1 0.3164 N( 98 TYR* 7) -3.39057784 +1 7.33699184 +1 2.12025986 +1 -0.5958 C( 99 TYR* 7) -4.38284887 +1 7.65059375 +1 3.14898292 +1 0.0213 C( 100 TYR* 7) -3.57575183 +1 7.79613024 +1 4.45653487 +1 0.5284 O( 101 TYR* 7) -3.36246560 +1 8.86212560 +1 4.98435764 +1 -0.4942 C( 102 TYR 7) -5.46012778 +1 6.55767930 +1 3.27159360 +1 -0.3046 C( 103 TYR 7) -6.31747431 +1 6.48727472 +1 2.04624860 +1 -0.0539 C( 104 TYR 7) -7.23465362 +1 7.50137575 +1 1.77031629 +1 -0.0899 C( 105 TYR 7) -6.20926280 +1 5.38844534 +1 1.18542853 +1 -0.1013 C( 106 TYR 7) -8.05679000 +1 7.42245603 +1 0.64862382 +1 -0.3071 C( 107 TYR 7) -7.03070871 +1 5.27515627 +1 0.07319776 +1 -0.2383 C( 108 TYR 7) -7.94330383 +1 6.30453231 +1 -0.17834658 +1 0.2781 O( 109 TYR 7) -8.71671422 +1 6.13798682 +1 -1.28492522 +1 -0.4776 H( 110 TYR* 7) -2.79520924 +1 6.52358858 +1 2.28177723 +1 0.3486 H( 111 TYR* 7) -4.87166912 +1 8.64441924 +1 2.91754298 +1 0.2093 H( 112 TYR 7) -4.99577317 +1 5.56754247 +1 3.46501914 +1 0.1605 H( 113 TYR 7) -6.08657552 +1 6.76800180 +1 4.16523040 +1 0.1603 H( 114 TYR 7) -7.30713274 +1 8.36647176 +1 2.42917376 +1 0.1538 H( 115 TYR 7) -5.47209272 +1 4.60903552 +1 1.38544037 +1 0.1666 H( 116 TYR 7) -8.76238460 +1 8.21391179 +1 0.42615922 +1 0.1563 H( 117 TYR 7) -6.98067601 +1 4.40809634 +1 -0.58668295 +1 0.1927 H( 118 TYR 7) -9.30606960 +1 6.91118440 +1 -1.44767021 +1 0.3237 N( 119 CYS* 8) -3.03218104 +1 6.61932782 +1 4.97651354 +1 -0.5849 C( 120 CYS* 8) -1.72654262 +1 6.71728046 +1 5.61223723 +1 0.0170 C( 121 CYS* 8) -0.69739713 +1 6.92269555 +1 4.47509706 +1 0.5400 O( 122 CYS* 8) -0.72151685 +1 6.27138313 +1 3.44840062 +1 -0.5637 C( 123 CYS 8) -1.29465537 +1 5.49242347 +1 6.43093314 +1 -0.2724 S( 124 CYS 8) -2.11616503 +1 3.87346486 +1 6.16839481 +1 -0.6370 H( 125 CYS* 8) -3.24061876 +1 5.72608299 +1 4.53346818 +1 0.3266 H( 126 CYS* 8) -1.74322620 +1 7.61954013 +1 6.29295260 +1 0.1788 H( 127 CYS 8) -0.20604798 +1 5.32871666 +1 6.32411672 +1 0.1502 H( 128 CYS 8) -1.48068030 +1 5.69996308 +1 7.50659481 +1 0.1679 N( 129 ASN* 9) 0.26199495 +1 7.89012398 +1 4.67219628 +1 -0.5976 C( 130 ASN* 9) 1.23829004 +1 8.18821868 +1 3.61639560 +1 0.0354 C( 131 ASN* 9) 2.36667900 +1 7.14328827 +1 3.77317028 +1 0.5592 O( 132 ASN* 9) 3.45778492 +1 7.37447828 +1 4.25988015 +1 -0.5825 C( 133 ASN 9) 1.76124901 +1 9.61491838 +1 3.78920649 +1 -0.3866 C( 134 ASN 9) 2.59973702 +1 10.04615216 +1 2.59907879 +1 0.5902 O( 135 ASN 9) 2.15376527 +1 10.67412919 +1 1.66522742 +1 -0.4987 N( 136 ASN 9) 3.94158210 +1 9.72430202 +1 2.66210204 +1 -0.7030 H( 137 ASN* 9) 0.31069026 +1 8.43957011 +1 5.51600973 +1 0.3237 H( 138 ASN* 9) 0.74654521 +1 8.07369156 +1 2.59828753 +1 0.2183 H( 139 ASN 9) 0.90112448 +1 10.32258121 +1 3.87134004 +1 0.1973 H( 140 ASN 9) 2.33935150 +1 9.71813265 +1 4.73091407 +1 0.1771 H( 141 ASN 9) 4.27731293 +1 9.06544099 +1 3.34025836 +1 0.3229 H( 142 ASN 9) 4.55198278 +1 9.96938374 +1 1.90702646 +1 0.3125 N( 143 PHE* 10) 2.03643030 +1 5.88635023 +1 3.32874002 +1 -0.5866 C( 144 PHE* 10) 2.81844333 +1 4.72741226 +1 3.74399477 +1 0.0396 C( 145 PHE* 10) 3.80492158 +1 4.43392052 +1 2.59973924 +1 0.5852 O( 146 PHE* 10) 3.46364251 +1 4.42527772 +1 1.43083232 +1 -0.6030 C( 147 PHE 10) 1.91093669 +1 3.50434768 +1 3.97020942 +1 -0.3316 C( 148 PHE 10) 2.49614052 +1 2.54493960 +1 4.95698615 +1 -0.0066 C( 149 PHE 10) 3.66576413 +1 1.84308573 +1 4.66007555 +1 -0.1818 C( 150 PHE 10) 1.84608109 +1 2.32309102 +1 6.17249391 +1 -0.1643 C( 151 PHE 10) 4.18985732 +1 0.93623041 +1 5.57730477 +1 -0.1370 C( 152 PHE 10) 2.36428051 +1 1.40533671 +1 7.08255994 +1 -0.1526 C( 153 PHE 10) 3.53669399 +1 0.71163491 +1 6.78779691 +1 -0.1546 H( 154 PHE* 10) 1.15524635 +1 5.73560900 +1 2.82495663 +1 0.3633 H( 155 PHE* 10) 3.37439328 +1 4.97562899 +1 4.69395011 +1 0.1847 H( 156 PHE 10) 0.90797477 +1 3.84967784 +1 4.32033811 +1 0.1851 H( 157 PHE 10) 1.71572128 +1 2.98121165 +1 3.00679302 +1 0.1776 H( 158 PHE 10) 4.16588975 +1 1.97664590 +1 3.70004304 +1 0.1663 H( 159 PHE 10) 0.93127497 +1 2.86736599 +1 6.41364451 +1 0.1711 H( 160 PHE 10) 5.11145749 +1 0.40425648 +1 5.34351506 +1 0.1559 H( 161 PHE 10) 1.85706999 +1 1.23739501 +1 8.03053815 +1 0.1479 H( 162 PHE 10) 3.94558016 +1 0.00084663 +1 7.50216559 +1 0.1484 N( 163 SER* 11) 5.11708202 +1 4.25468604 +1 2.95609033 +1 -0.5703 C( 164 SER* 11) 6.15502687 +1 4.17500452 +1 1.93719599 +1 -0.0360 C( 165 SER* 11) 6.67159537 +1 2.73390021 +1 1.85472256 +1 0.5636 O( 166 SER* 11) 7.05240329 +1 2.13964229 +1 2.84789920 +1 -0.5799 C( 167 SER 11) 7.33519246 +1 5.08759711 +1 2.37179943 +1 0.0067 O( 168 SER 11) 8.23257043 +1 5.13803777 +1 1.29867667 +1 -0.6033 H( 169 SER* 11) 5.40202156 +1 4.07122839 +1 3.91129722 +1 0.3332 H( 170 SER* 11) 5.75592708 +1 4.52298065 +1 0.93921406 +1 0.2111 H( 171 SER 11) 6.98235425 +1 6.09651989 +1 2.64867495 +1 0.1412 H( 172 SER 11) 7.91080738 +1 4.65124319 +1 3.21136203 +1 0.1504 H( 173 SER 11) 8.05037093 +1 5.91386823 +1 0.70422228 +1 0.3801 N( 174 PHE* 12) 6.73573023 +1 2.16118287 +1 0.60474632 +1 -0.5713 C( 175 PHE* 12) 6.96921462 +1 0.72458074 +1 0.49350520 +1 0.0223 C( 176 PHE* 12) 8.11756374 +1 0.50260402 +1 -0.50382199 +1 0.5549 O( 177 PHE* 12) 8.02241847 +1 0.75872571 +1 -1.68788088 +1 -0.5608 C( 178 PHE 12) 5.74189601 +1 0.00715130 +1 -0.11178554 +1 -0.3202 C( 179 PHE 12) 4.55276531 +1 0.14496631 +1 0.78344055 +1 0.0127 C( 180 PHE 12) 3.58725319 +1 1.11119219 +1 0.50078855 +1 -0.1617 C( 181 PHE 12) 4.39773390 +1 -0.69189621 +1 1.88959011 +1 -0.1742 C( 182 PHE 12) 2.44977522 +1 1.21236404 +1 1.29647963 +1 -0.1436 C( 183 PHE 12) 3.25522328 +1 -0.59364026 +1 2.67935855 +1 -0.1408 C( 184 PHE 12) 2.28034396 +1 0.35677498 +1 2.38137102 +1 -0.1745 H( 185 PHE* 12) 6.28807214 +1 2.59055222 +1 -0.21026287 +1 0.3618 H( 186 PHE* 12) 7.21186368 +1 0.29100364 +1 1.50460206 +1 0.1903 H( 187 PHE 12) 5.52697355 +1 0.44273393 +1 -1.11812283 +1 0.1825 H( 188 PHE 12) 5.97663795 +1 -1.05840032 +1 -0.30406133 +1 0.1539 H( 189 PHE 12) 3.72793974 +1 1.79868711 +1 -0.33662134 +1 0.1781 H( 190 PHE 12) 5.17418462 +1 -1.40750725 +1 2.14562411 +1 0.1462 H( 191 PHE 12) 1.69382900 +1 1.96542929 +1 1.06307773 +1 0.1677 H( 192 PHE 12) 3.13171759 +1 -1.25054246 +1 3.53759372 +1 0.1459 H( 193 PHE 12) 1.39753026 +1 0.44837488 +1 3.01069662 +1 0.1544 N( 194 LYS* 13) 9.21890789 +1 -0.19337381 +1 -0.02441254 +1 -0.6082 C( 195 LYS* 13) 10.31731495 +1 -0.46129864 +1 -0.97157063 +1 0.0095 C( 196 LYS* 13) 9.80461953 +1 -1.08770412 +1 -2.27446416 +1 0.5957 O( 197 LYS* 13) 10.30792155 +1 -0.84910250 +1 -3.35153401 +1 -0.5444 C( 198 LYS 13) 11.30193566 +1 -1.46315382 +1 -0.33595476 +1 -0.2999 C( 199 LYS 13) 12.59174955 +1 -1.54387921 +1 -1.15655622 +1 -0.2779 C( 200 LYS 13) 13.47702227 +1 -2.68815483 +1 -0.65718524 +1 -0.3248 C( 201 LYS 13) 14.74867235 +1 -2.79227411 +1 -1.52532712 +1 -0.0998 N( 202 LYS 13) 15.65295925 +1 -3.88517473 +1 -1.12976676 +1 -0.6393 H( 203 LYS* 13) 9.54532735 +1 -0.03741735 +1 0.94143600 +1 0.3567 H( 204 LYS* 13) 10.85009033 +1 0.49729376 +1 -1.23884969 +1 0.1841 H( 205 LYS 13) 11.53538518 +1 -1.16036392 +1 0.70847927 +1 0.1810 H( 206 LYS 13) 10.83064847 +1 -2.45879873 +1 -0.24055837 +1 0.1459 H( 207 LYS 13) 12.36239923 +1 -1.68191999 +1 -2.23308129 +1 0.1535 H( 208 LYS 13) 13.14096883 +1 -0.58251331 +1 -1.09744837 +1 0.1528 H( 209 LYS 13) 13.75212641 +1 -2.52417709 +1 0.40155860 +1 0.1478 H( 210 LYS 13) 12.92392291 +1 -3.64349089 +1 -0.68335368 +1 0.1319 H( 211 LYS 13) 14.47495491 +1 -2.94404285 +1 -2.59290562 +1 0.1403 H( 212 LYS 13) 15.32192580 +1 -1.83915183 +1 -1.48494344 +1 0.1466 H( 213 LYS 13) 16.01928053 +1 -3.75855505 +1 -0.20098333 +1 0.2491 H( 214 LYS 13) 15.20974116 +1 -4.78593193 +1 -1.18455462 +1 0.2449 N( 215 THR* 14) 8.85020747 +1 -2.09076053 +1 -2.14704073 +1 -0.5862 C( 216 THR* 14) 8.41646536 +1 -2.80735189 +1 -3.33590119 +1 -0.0766 C( 217 THR* 14) 6.89667261 +1 -2.78505044 +1 -3.42040235 +1 0.5829 O( 218 THR* 14) 6.16251011 +1 -2.77573334 +1 -2.44553546 +1 -0.6037 C( 219 THR 14) 8.89036140 +1 -4.29724308 +1 -3.24274824 +1 0.1840 O( 220 THR 14) 8.71022459 +1 -4.75878870 +1 -1.92531341 +1 -0.5815 C( 221 THR 14) 10.34928233 +1 -4.41549881 +1 -3.65677752 +1 -0.5017 H( 222 THR* 14) 8.22020203 +1 -2.12164611 +1 -1.35322500 +1 0.3354 H( 223 THR* 14) 8.87505350 +1 -2.33714971 +1 -4.25906858 +1 0.2092 H( 224 THR 14) 8.23083286 +1 -4.97110308 +1 -3.83162138 +1 0.1323 H( 225 THR 14) 9.31751544 +1 -4.28306619 +1 -1.31274838 +1 0.3383 H( 226 THR 14) 10.98190650 +1 -3.66725860 +1 -3.15691777 +1 0.1717 H( 227 THR 14) 10.74956825 +1 -5.40586837 +1 -3.40061156 +1 0.1682 H( 228 THR 14) 10.48458945 +1 -4.27495187 +1 -4.73641742 +1 0.1679 N( 229 LYS* 15) 6.35103778 +1 -2.94460307 +1 -4.68122550 +1 -0.6085 C( 230 LYS* 15) 4.88328427 +1 -2.97128781 +1 -4.75653372 +1 0.0163 C( 231 LYS* 15) 4.36025232 +1 -4.17876429 +1 -3.96699619 +1 0.5884 O( 232 LYS* 15) 3.31602557 +1 -4.10706533 +1 -3.34530143 +1 -0.6013 C( 233 LYS 15) 4.36153287 +1 -3.05193794 +1 -6.19560121 +1 -0.3030 C( 234 LYS 15) 2.83874091 +1 -2.86863019 +1 -6.17865989 +1 -0.2759 C( 235 LYS 15) 2.24268670 +1 -2.92591104 +1 -7.58558721 +1 -0.3174 C( 236 LYS 15) 0.70433748 +1 -3.01783220 +1 -7.46919724 +1 -0.1042 N( 237 LYS 15) -0.01114472 +1 -2.93467199 +1 -8.75096618 +1 -0.6384 H( 238 LYS* 15) 6.85758691 +1 -2.69808958 +1 -5.52580555 +1 0.3378 H( 239 LYS* 15) 4.47077552 +1 -2.04153609 +1 -4.25566040 +1 0.1860 H( 240 LYS 15) 4.82936419 +1 -2.26340119 +1 -6.82071785 +1 0.1668 H( 241 LYS 15) 4.63181513 +1 -4.01452002 +1 -6.66755657 +1 0.1528 H( 242 LYS 15) 2.36125001 +1 -3.64974354 +1 -5.54246853 +1 0.1744 H( 243 LYS 15) 2.57480080 +1 -1.90420720 +1 -5.69961418 +1 0.1480 H( 244 LYS 15) 2.53438484 +1 -2.03497948 +1 -8.16896830 +1 0.1411 H( 245 LYS 15) 2.62994448 +1 -3.79867177 +1 -8.13991484 +1 0.1369 H( 246 LYS 15) 0.42491136 +1 -3.98123578 +1 -6.98148461 +1 0.1527 H( 247 LYS 15) 0.32219579 +1 -2.20628494 +1 -6.81020971 +1 0.1430 H( 248 LYS 15) 0.14813324 +1 -2.06009412 +1 -9.22268388 +1 0.2490 H( 249 LYS 15) 0.22775043 +1 -3.68868295 +1 -9.37213487 +1 0.2473 N( 250 GLY* 16) 5.08401245 +1 -5.34445789 +1 -3.93967903 +1 -0.5710 C( 251 GLY* 16) 4.57729124 +1 -6.46356153 +1 -3.14555254 +1 -0.1463 C( 252 GLY* 16) 4.01071946 +1 -5.99206521 +1 -1.80008543 +1 0.6096 O( 253 GLY* 16) 2.95954137 +1 -6.42548884 +1 -1.37748177 +1 -0.5521 H( 254 GLY* 16) 5.94615923 +1 -5.46270491 +1 -4.44210144 +1 0.3246 H( 255 GLY* 16) 3.75082810 +1 -6.98370105 +1 -3.69861650 +1 0.1886 H( 256 GLY* 16) 5.38369178 +1 -7.21124358 +1 -2.97096228 +1 0.1713 N( 257 ASN* 17) 4.80745600 +1 -5.14613813 +1 -1.05217375 +1 -0.6041 C( 258 ASN* 17) 4.28198818 +1 -4.61357684 +1 0.20521467 +1 0.0322 C( 259 ASN* 17) 3.15774289 +1 -3.58487353 +1 -0.03317591 +1 0.5602 O( 260 ASN* 17) 2.10800096 +1 -3.69099287 +1 0.57551734 +1 -0.5965 C( 261 ASN 17) 5.39465619 +1 -3.95812769 +1 1.02609855 +1 -0.3886 C( 262 ASN 17) 6.33306511 +1 -5.02703908 +1 1.54790708 +1 0.6057 O( 263 ASN 17) 6.12951176 +1 -5.63252959 +1 2.57794105 +1 -0.5254 N( 264 ASN 17) 7.47964845 +1 -5.25436733 +1 0.80646129 +1 -0.6822 H( 265 ASN* 17) 5.59248901 +1 -4.65461284 +1 -1.46933616 +1 0.3338 H( 266 ASN* 17) 3.82104838 +1 -5.47130185 +1 0.78980514 +1 0.2046 H( 267 ASN 17) 5.92754317 +1 -3.17970937 +1 0.44433719 +1 0.1755 H( 268 ASN 17) 4.94537800 +1 -3.42827864 +1 1.90252649 +1 0.2066 H( 269 ASN 17) 7.54881461 +1 -4.94762579 +1 -0.14132331 +1 0.3076 H( 270 ASN 17) 8.08394063 +1 -6.01194031 +1 1.06397910 +1 0.3066 N( 271 LEU* 18) 3.36837018 +1 -2.55463875 +1 -0.90707463 +1 -0.5732 C( 272 LEU* 18) 2.26628995 +1 -1.60910930 +1 -1.17520560 +1 0.0279 C( 273 LEU* 18) 0.92204950 +1 -2.35149366 +1 -1.25977393 +1 0.6069 O( 274 LEU* 18) -0.02766051 +1 -2.00097611 +1 -0.57659528 +1 -0.6367 C( 275 LEU 18) 2.58313696 +1 -0.82949083 +1 -2.45776841 +1 -0.3259 C( 276 LEU 18) 1.51700897 +1 0.18529665 +1 -2.93010306 +1 -0.0247 C( 277 LEU 18) 0.46787264 +1 -0.48335085 +1 -3.82411739 +1 -0.4646 C( 278 LEU 18) 0.84453194 +1 0.92429798 +1 -1.77772236 +1 -0.4800 H( 279 LEU* 18) 4.15079505 +1 -2.56936147 +1 -1.55371807 +1 0.3390 H( 280 LEU* 18) 2.19580379 +1 -0.90221061 +1 -0.29008872 +1 0.2059 H( 281 LEU 18) 3.53063610 +1 -0.27452822 +1 -2.27537719 +1 0.1505 H( 282 LEU 18) 2.78071086 +1 -1.54548381 +1 -3.28273141 +1 0.1484 H( 283 LEU 18) 2.05468573 +1 0.94811717 +1 -3.55467512 +1 0.1303 H( 284 LEU 18) 0.92029888 +1 -0.98268816 +1 -4.68587330 +1 0.1362 H( 285 LEU 18) -0.11545528 +1 -1.23110180 +1 -3.27819333 +1 0.1453 H( 286 LEU 18) -0.24174019 +1 0.26092007 +1 -4.20942805 +1 0.1555 H( 287 LEU 18) 1.57534256 +1 1.43838483 +1 -1.14443129 +1 0.1547 H( 288 LEU 18) 0.16028270 +1 1.70078354 +1 -2.15590364 +1 0.1743 H( 289 LEU 18) 0.25019946 +1 0.26187745 +1 -1.13927660 +1 0.1563 N( 290 THR* 19) 0.82539396 +1 -3.39860455 +1 -2.13396055 +1 -0.5800 C( 291 THR* 19) -0.42802970 +1 -4.11926314 +1 -2.31342056 +1 -0.0528 C( 292 THR* 19) -0.80058267 +1 -4.91596224 +1 -1.05274932 +1 0.5733 O( 293 THR* 19) -1.94804852 +1 -4.89544063 +1 -0.63708193 +1 -0.6219 C( 294 THR 19) -0.30937389 +1 -5.08852369 +1 -3.52575496 +1 0.1692 O( 295 THR 19) 0.06230346 +1 -4.33138552 +1 -4.65060968 +1 -0.5625 C( 296 THR 19) -1.61763040 +1 -5.82750362 +1 -3.75542863 +1 -0.5015 H( 297 THR* 19) 1.62427786 +1 -3.70383808 +1 -2.68379554 +1 0.3589 H( 298 THR* 19) -1.25735874 +1 -3.37646138 +1 -2.49450456 +1 0.1818 H( 299 THR 19) 0.55963215 +1 -5.77935548 +1 -3.40367854 +1 0.1576 H( 300 THR 19) -0.69674120 +1 -3.83685728 +1 -5.02539325 +1 0.3264 H( 301 THR 19) -2.47113995 +1 -5.14812258 +1 -3.87187092 +1 0.1637 H( 302 THR 19) -1.56250933 +1 -6.44491478 +1 -4.66245965 +1 0.1676 H( 303 THR 19) -1.85730233 +1 -6.50188495 +1 -2.91997216 +1 0.1762 N( 304 LYS* 20) 0.15600849 +1 -5.65474706 +1 -0.42183340 +1 -0.5614 C( 305 LYS* 20) -0.13547505 +1 -6.25507001 +1 0.89219273 +1 0.0314 C( 306 LYS* 20) -0.91385825 +1 -5.28696931 +1 1.81344391 +1 0.5961 O( 307 LYS* 20) -1.80870271 +1 -5.68730168 +1 2.53489483 +1 -0.5978 C( 308 LYS 20) 1.19711584 +1 -6.63140260 +1 1.55913974 +1 -0.3127 C( 309 LYS 20) 0.99644674 +1 -7.27563147 +1 2.93223946 +1 -0.2598 C( 310 LYS 20) 2.35955713 +1 -7.51079295 +1 3.59006447 +1 -0.3266 C( 311 LYS 20) 2.19195717 +1 -7.87351607 +1 5.07826565 +1 -0.1042 N( 312 LYS 20) 3.47451554 +1 -8.10571727 +1 5.77061051 +1 -0.6382 H( 313 LYS* 20) 1.13830310 +1 -5.61080177 +1 -0.69541219 +1 0.3510 H( 314 LYS* 20) -0.78580277 +1 -7.16075386 +1 0.73731212 +1 0.1823 H( 315 LYS 20) 1.76468158 +1 -7.31711505 +1 0.89529537 +1 0.1636 H( 316 LYS 20) 1.82863682 +1 -5.72057567 +1 1.66401769 +1 0.1701 H( 317 LYS 20) 0.36832544 +1 -6.62565182 +1 3.57542120 +1 0.1546 H( 318 LYS 20) 0.44053366 +1 -8.22737512 +1 2.83980037 +1 0.1435 H( 319 LYS 20) 2.90827660 +1 -8.30938021 +1 3.05952219 +1 0.1397 H( 320 LYS 20) 2.99112225 +1 -6.60504197 +1 3.50008778 +1 0.1480 H( 321 LYS 20) 1.66389922 +1 -7.05422587 +1 5.61541641 +1 0.1406 H( 322 LYS 20) 1.55996098 +1 -8.78003364 +1 5.19194768 +1 0.1401 H( 323 LYS 20) 3.92370169 +1 -8.94926008 +1 5.45267952 +1 0.2442 H( 324 LYS 20) 4.11431124 +1 -7.33889791 +1 5.63150906 +1 0.2492 N( 325 HIS* 21) -0.47627523 +1 -3.98972924 +1 1.85074593 +1 -0.5872 C( 326 HIS* 21) -1.15368997 +1 -2.97484615 +1 2.65251543 +1 0.0354 C( 327 HIS* 21) -2.52467551 +1 -2.57347097 +1 2.05759289 +1 0.5501 O( 328 HIS* 21) -3.50101472 +1 -2.46064616 +1 2.77102998 +1 -0.5514 C( 329 HIS 21) -0.22544663 +1 -1.74342941 +1 2.71106763 +1 -0.3192 C( 330 HIS 21) -0.80282071 +1 -0.63119242 +1 3.47714299 +1 0.0318 N( 331 HIS 21) -0.69583657 +1 -0.51509928 +1 4.86794879 +1 -0.3368 C( 332 HIS 21) -1.47843357 +1 0.50792334 +1 3.04044409 +1 -0.0744 C( 333 HIS 21) -1.30157862 +1 0.67752918 +1 5.23827937 +1 0.0976 N( 334 HIS 21) -1.77080621 +1 1.30779066 +1 4.13908424 +1 -0.3038 H( 335 HIS* 21) 0.24283807 +1 -3.66398859 +1 1.20424341 +1 0.3553 H( 336 HIS* 21) -1.35394268 +1 -3.38631435 +1 3.68095032 +1 0.1761 H( 337 HIS 21) 0.76747882 +1 -2.05241937 +1 3.11311967 +1 0.1765 H( 338 HIS 21) 0.00749961 +1 -1.40293168 +1 1.66404967 +1 0.2102 H( 339 HIS 21) -0.26874524 +1 -1.18052719 +1 5.47372587 +1 0.3207 H( 340 HIS 21) -1.77662845 +1 0.77593508 +1 2.03955855 +1 0.2041 H( 341 HIS 21) -1.36823023 +1 1.03031244 +1 6.26131864 +1 0.2160 N( 342 MET* 22) -2.55648469 +1 -2.31969663 +1 0.71511825 +1 -0.5893 C( 343 MET* 22) -3.77713023 +1 -1.89452404 +1 0.03678130 +1 0.0307 C( 344 MET* 22) -4.95122265 +1 -2.88566066 +1 0.22347576 +1 0.5940 O( 345 MET* 22) -6.06550441 +1 -2.45582993 +1 0.47941385 +1 -0.6078 C( 346 MET 22) -3.52625386 +1 -1.81796260 +1 -1.48578206 +1 -0.3011 C( 347 MET 22) -2.62018077 +1 -0.66657547 +1 -1.89089749 +1 -0.3382 S( 348 MET 22) -3.52169952 +1 0.91302355 +1 -2.10593528 +1 -0.0377 C( 349 MET 22) -3.33491791 +1 1.70855137 +1 -0.48421566 +1 -0.4679 H( 350 MET* 22) -1.73654610 +1 -2.48439163 +1 0.13111419 +1 0.3543 H( 351 MET* 22) -4.10918591 +1 -0.90439153 +1 0.45549167 +1 0.1797 H( 352 MET 22) -3.07971764 +1 -2.77927973 +1 -1.82666788 +1 0.1505 H( 353 MET 22) -4.50260680 +1 -1.77098471 +1 -2.02168827 +1 0.1828 H( 354 MET 22) -1.78294217 +1 -0.54144407 +1 -1.17408200 +1 0.1817 H( 355 MET 22) -2.14364572 +1 -0.87927064 +1 -2.86724493 +1 0.1533 H( 356 MET 22) -3.75397641 +1 1.11340187 +1 0.33222188 +1 0.1592 H( 357 MET 22) -2.28655309 +1 1.93108218 +1 -0.26113245 +1 0.1642 H( 358 MET 22) -3.88830583 +1 2.66065738 +1 -0.50890937 +1 0.1904 N( 359 LYS* 23) -4.67731560 +1 -4.19314851 +1 -0.05321969 +1 -0.5826 C( 360 LYS* 23) -5.69611070 +1 -5.23848622 +1 -0.09690734 +1 0.0145 C( 361 LYS* 23) -5.85076298 +1 -5.96496988 +1 1.24955329 +1 0.5921 O( 362 LYS* 23) -6.88060510 +1 -6.55287895 +1 1.52402945 +1 -0.5746 C( 363 LYS 23) -5.31830570 +1 -6.26583914 +1 -1.18192070 +1 -0.2887 C( 364 LYS 23) -6.52301521 +1 -7.14235765 +1 -1.53486179 +1 -0.2705 C( 365 LYS 23) -6.10656740 +1 -8.23842666 +1 -2.51868758 +1 -0.2811 C( 366 LYS 23) -7.31832136 +1 -9.11199606 +1 -2.88834204 +1 -0.1013 N( 367 LYS 23) -6.88740222 +1 -10.13990225 +1 -3.86422936 +1 -0.6575 H( 368 LYS* 23) -3.71943780 +1 -4.48823429 +1 -0.24050961 +1 0.3523 H( 369 LYS* 23) -6.69609980 +1 -4.77201285 +1 -0.33815514 +1 0.1917 H( 370 LYS 23) -4.96151063 +1 -5.73677724 +1 -2.08823978 +1 0.1527 H( 371 LYS 23) -4.46887113 +1 -6.88935250 +1 -0.84005933 +1 0.1541 H( 372 LYS 23) -6.95181166 +1 -7.59421453 +1 -0.61488491 +1 0.1659 H( 373 LYS 23) -7.33161998 +1 -6.52297725 +1 -1.96979723 +1 0.1469 H( 374 LYS 23) -5.67912748 +1 -7.79784142 +1 -3.44037751 +1 0.1494 H( 375 LYS 23) -5.30470741 +1 -8.86294616 +1 -2.08519169 +1 0.1326 H( 376 LYS 23) -7.77023026 +1 -9.54902210 +1 -1.97247179 +1 0.1114 H( 377 LYS 23) -8.10115986 +1 -8.48809813 +1 -3.37472147 +1 0.1430 H( 378 LYS 23) -6.18718509 +1 -10.75177058 +1 -3.48155065 +1 0.2434 H( 379 LYS 23) -7.66074091 +1 -10.69495355 +1 -4.18945479 +1 0.2471 N( 380 SER* 24) -4.76029431 +1 -6.02521364 +1 2.10716934 +1 -0.5546 C( 381 SER* 24) -5.08656084 +1 -6.26830857 +1 3.51387990 +1 -0.0044 C( 382 SER* 24) -6.13263961 +1 -5.22245694 +1 3.94134061 +1 0.5509 O( 383 SER* 24) -6.54749745 +1 -4.39112282 +1 3.14871147 +1 -0.5809 C( 384 SER 24) -3.81658465 +1 -6.18213548 +1 4.37781089 +1 -0.0019 O( 385 SER 24) -4.24907365 +1 -6.58378970 +1 5.67250166 +1 -0.5906 H( 386 SER* 24) -3.93586935 +1 -5.45174557 +1 1.93723865 +1 0.3346 H( 387 SER* 24) -5.54966418 +1 -7.29282941 +1 3.61096174 +1 0.1924 H( 388 SER 24) -3.04078962 +1 -6.89109927 +1 4.02638069 +1 0.1610 H( 389 SER 24) -3.40148341 +1 -5.15879039 +1 4.41718301 +1 0.1421 H( 390 SER 24) -3.53816142 +1 -6.44678660 +1 6.32556582 +1 0.3314 N( 391 LYS* 25) -6.63450519 +1 -5.29660518 +1 5.21219643 +1 -0.5788 C( 392 LYS* 25) -7.75431960 +1 -4.43935606 +1 5.59906136 +1 0.0030 C( 393 LYS* 25) -7.24285598 +1 -3.03759906 +1 5.99333028 +1 0.5487 O( 394 LYS* 25) -7.25466354 +1 -2.62456765 +1 7.13172930 +1 -0.5271 C( 395 LYS 25) -8.53463561 +1 -5.06267096 +1 6.76333774 +1 -0.2828 C( 396 LYS 25) -9.26696697 +1 -6.33495673 +1 6.32110162 +1 -0.2690 C( 397 LYS 25) -10.44403520 +1 -6.04701055 +1 5.37496181 +1 -0.2827 C( 398 LYS 25) -10.34253725 +1 -6.82496126 +1 4.04917575 +1 -0.1045 N( 399 LYS 25) -9.55290218 +1 -6.06008870 +1 3.05625557 +1 -0.6573 H( 400 LYS* 25) -6.18331763 +1 -5.86221536 +1 5.92201505 +1 0.3429 H( 401 LYS* 25) -8.44729583 +1 -4.30921832 +1 4.71205514 +1 0.1892 H( 402 LYS 25) -7.85565268 +1 -5.27790104 +1 7.61192976 +1 0.1532 H( 403 LYS 25) -9.25307302 +1 -4.31775709 +1 7.16593560 +1 0.1702 H( 404 LYS 25) -8.54897912 +1 -7.02980623 +1 5.84380720 +1 0.1446 H( 405 LYS 25) -9.63328673 +1 -6.87261950 +1 7.21634061 +1 0.1347 H( 406 LYS 25) -11.39605357 +1 -6.30369188 +1 5.87417586 +1 0.1348 H( 407 LYS 25) -10.52477480 +1 -4.96376545 +1 5.15374686 +1 0.1597 H( 408 LYS 25) -9.94219841 +1 -7.84417382 +1 4.22611968 +1 0.1070 H( 409 LYS 25) -11.35962863 +1 -6.95499462 +1 3.61399420 +1 0.1333 H( 410 LYS 25) -8.69880144 +1 -5.69364987 +1 3.44903960 +1 0.2562 H( 411 LYS 25) -9.27995629 +1 -6.63406152 +1 2.26847035 +1 0.2584 N( 412 ALA* 26) -6.86371260 +1 -2.25979202 +1 4.91631083 +1 -0.6022 C( 413 ALA* 26) -6.41146190 +1 -0.89153202 +1 5.13879562 +1 0.0232 C( 414 ALA* 26) -7.36641012 +1 0.03219104 +1 4.35970979 +1 0.5811 O( 415 ALA* 26) -8.14114290 +1 0.76589020 +1 4.94640821 +1 -0.5892 C( 416 ALA 26) -4.96469218 +1 -0.68037468 +1 4.70261097 +1 -0.4859 H( 417 ALA* 26) -6.58049895 +1 -2.70208237 +1 4.03625475 +1 0.3558 H( 418 ALA* 26) -6.52240973 +1 -0.62898875 +1 6.23526375 +1 0.1959 H( 419 ALA 26) -4.79369960 +1 -0.94997641 +1 3.64926964 +1 0.1837 H( 420 ALA 26) -4.64545985 +1 0.35946901 +1 4.83414591 +1 0.1606 H( 421 ALA 26) -4.28385610 +1 -1.31750688 +1 5.28217954 +1 0.1644 N( 422 HIS* 27) -7.31518589 +1 0.01829449 +1 2.98263248 +1 -0.5922 C( 423 HIS* 27) -8.10104557 +1 1.00357560 +1 2.23494461 +1 0.0348 C( 424 HIS* 27) -7.68553833 +1 1.02629630 +1 0.74699773 +1 0.5540 O( 425 HIS* 27) -7.12194873 +1 1.97242355 +1 0.23885467 +1 -0.5331 C( 426 HIS 27) -8.00433989 +1 2.44978092 +1 2.79270818 +1 -0.3021 C( 427 HIS 27) -6.73954527 +1 2.71357886 +1 3.49920604 +1 0.0733 N( 428 HIS 27) -6.70009397 +1 3.04254564 +1 4.85883454 +1 -0.3132 C( 429 HIS 27) -5.41495518 +1 2.69154704 +1 3.06403884 +1 -0.1005 C( 430 HIS 27) -5.37252043 +1 3.19020779 +1 5.22145577 +1 0.0682 N( 431 HIS 27) -4.58366978 +1 2.98974261 +1 4.13918794 +1 -0.3377 H( 432 HIS* 27) -6.65351640 +1 -0.55525877 +1 2.47464826 +1 0.3378 H( 433 HIS* 27) -9.18816851 +1 0.69314988 +1 2.29449427 +1 0.1789 H( 434 HIS 27) -8.12881506 +1 3.18415108 +1 1.95583622 +1 0.1968 H( 435 HIS 27) -8.87766066 +1 2.62339558 +1 3.46387687 +1 0.1744 H( 436 HIS 27) -7.49126856 +1 2.99838474 +1 5.47576206 +1 0.3391 H( 437 HIS 27) -5.04138409 +1 2.47803991 +1 2.07494648 +1 0.2077 H( 438 HIS 27) -5.03809404 +1 3.44783287 +1 6.21989592 +1 0.2176 N( 439 SER* 28) -8.13112055 +1 -0.05023478 +1 0.02076770 +1 -0.5867 C( 440 SER* 28) -8.14014380 +1 0.00288666 +1 -1.43610289 +1 -0.0340 C( 441 SER* 28) -9.45880514 +1 -0.53503050 +1 -2.01580009 +1 0.5783 O( 442 SER* 28) -9.80956280 +1 -0.18243495 +1 -3.13163994 +1 -0.5991 C( 443 SER 28) -7.00489568 +1 -0.82447367 +1 -2.07691446 +1 -0.0180 O( 444 SER 28) -7.24584292 +1 -2.19976162 +1 -1.92987071 +1 -0.5850 H( 445 SER* 28) -8.29291977 +1 -0.95621040 +1 0.46593132 +1 0.3552 H( 446 SER* 28) -8.03117462 +1 1.07939582 +1 -1.77075044 +1 0.2033 H( 447 SER 28) -6.98075807 +1 -0.67523246 +1 -3.17437954 +1 0.1548 H( 448 SER 28) -6.03123739 +1 -0.55357252 +1 -1.63124689 +1 0.1415 H( 449 SER 28) -7.07090839 +1 -2.48407686 +1 -0.99881239 +1 0.3456 N( 450 LYS* 29) -10.22866100 +1 -1.37521382 +1 -1.25670277 +1 -0.5794 C( 451 LYS* 29) -11.31886549 +1 -2.13854669 +1 -1.87226938 +1 0.0078 C( 452 LYS* 29) -12.59200574 +1 -1.26537656 +1 -1.82003271 +1 0.5584 O( 453 LYS* 29) -13.50133643 +1 -1.45148930 +1 -1.04212768 +1 -0.5332 C( 454 LYS 29) -11.55201448 +1 -3.43546276 +1 -1.08234721 +1 -0.2912 C( 455 LYS 29) -10.34050902 +1 -4.37519508 +1 -1.16900300 +1 -0.2703 C( 456 LYS 29) -9.80196031 +1 -4.78059957 +1 0.20903065 +1 -0.2932 C( 457 LYS 29) -8.75121355 +1 -3.81575233 +1 0.77746019 +1 -0.1120 N( 458 LYS 29) -9.32894980 +1 -2.62855427 +1 1.46570270 +1 -0.6752 H( 459 LYS* 29) -9.90921752 +1 -1.72896710 +1 -0.34702923 +1 0.3614 H( 460 LYS* 29) -11.07452020 +1 -2.37451628 +1 -2.94538395 +1 0.1715 H( 461 LYS 29) -11.79582966 +1 -3.19070339 +1 -0.02721108 +1 0.1701 H( 462 LYS 29) -12.46396441 +1 -3.93566551 +1 -1.46211475 +1 0.1559 H( 463 LYS 29) -10.62252007 +1 -5.28447736 +1 -1.73321993 +1 0.1330 H( 464 LYS 29) -9.52561048 +1 -3.91272750 +1 -1.76354166 +1 0.1527 H( 465 LYS 29) -10.62873906 +1 -4.91449647 +1 0.93538142 +1 0.1648 H( 466 LYS 29) -9.33423552 +1 -5.78475999 +1 0.13122292 +1 0.1434 H( 467 LYS 29) -8.07877801 +1 -4.37726449 +1 1.47023093 +1 0.1593 H( 468 LYS 29) -8.10647102 +1 -3.42291450 +1 -0.04246307 +1 0.1342 H( 469 LYS 29) -10.25087603 +1 -2.83008708 +1 1.82983005 +1 0.2590 H( 470 LYS 29) -8.74263136 +1 -2.36295002 +1 2.24716818 +1 0.2577 N( 471 LYS* 30) -12.62791782 +1 -0.27515210 +1 -2.78226599 +1 -0.5965 C( 472 LYS* 30) -13.64848494 +1 0.76330243 +1 -2.73236933 +1 0.0259 C( 473 LYS* 30) -14.34740048 +1 0.77812723 +1 -4.08807679 +1 0.6139 O( 474 LYS* 30) -13.88319624 +1 0.67564694 +1 -5.18811788 +1 -0.4861 C( 475 LYS 30) -13.00537049 +1 2.14697025 +1 -2.50497848 +1 -0.3106 C( 476 LYS 30) -14.06914310 +1 3.21065321 +1 -2.22812560 +1 -0.2691 C( 477 LYS 30) -13.47406772 +1 4.61724385 +1 -2.35396942 +1 -0.3200 C( 478 LYS 30) -14.58248854 +1 5.68930846 +1 -2.36037567 +1 -0.1063 N( 479 LYS 30) -15.34100446 +1 5.76408132 +1 -3.62507033 +1 -0.6344 O( 480 LYS 30) -15.68156887 +1 0.98073921 +1 -3.91014085 +1 -0.5743 H( 481 LYS* 30) -11.78076569 +1 -0.06820555 +1 -3.32405349 +1 0.3560 H( 482 LYS* 30) -14.39788425 +1 0.53294851 +1 -1.91763685 +1 0.2050 H( 483 LYS 30) -12.29569548 +1 2.08702833 +1 -1.65442218 +1 0.1651 H( 484 LYS 30) -12.38554205 +1 2.42599953 +1 -3.38170086 +1 0.1624 H( 485 LYS 30) -14.92336727 +1 3.09109283 +1 -2.92434319 +1 0.1485 H( 486 LYS 30) -14.49901017 +1 3.06785478 +1 -1.21741565 +1 0.1451 H( 487 LYS 30) -12.77306887 +1 4.80640142 +1 -1.52007633 +1 0.1443 H( 488 LYS 30) -12.86641224 +1 4.70072438 +1 -3.27447277 +1 0.1444 H( 489 LYS 30) -15.31006186 +1 5.49784315 +1 -1.54076713 +1 0.1439 H( 490 LYS 30) -14.14711376 +1 6.69167559 +1 -2.15932055 +1 0.1340 H( 491 LYS 30) -14.76319403 +1 6.07928364 +1 -4.38766208 +1 0.2430 H( 492 LYS 30) -15.72617715 +1 4.86620733 +1 -3.87407471 +1 0.2474 Zn( 493 Zn ) -2.59176457 +1 3.14561633 +1 4.08217759 +1 0.8178 H( 494 LYS 30) -16.20373451 +1 0.96540884 +1 -4.74699775 +1 0.3525