USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 469 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 43 HIS HD1 : A 43 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= -0.0531 USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.0889 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0045 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -21:sc= 0.491 USER MOD Single : A 6 SER OG : rot 18:sc= 0.242 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 25 SER OG : rot 8:sc= 0.638! USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl -141:sc= -0.499 (180deg=-1.05) USER MOD Single : A 34 ASN : amide:sc= -1.66 X(o=-1.7,f=-2) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0837) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 GLN : amide:sc= -0.423 X(o=-0.42,f=0) USER MOD Single : A 66 SER OG : rot 109:sc= 0.339 USER MOD Single : A 69 SER OG : rot -14:sc= 0.435 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.900 32.100 27.318 1.00 0.00 N ATOM 2 CA GLY A 1 25.545 31.045 26.387 1.00 0.00 C ATOM 3 C GLY A 1 24.686 31.546 25.243 1.00 0.00 C ATOM 4 O GLY A 1 24.519 32.753 25.065 1.00 0.00 O ATOM 0 H1 GLY A 1 26.935 32.183 27.371 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.497 33.001 26.991 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.522 31.873 28.260 1.00 0.00 H new ATOM 0 HA2 GLY A 1 26.454 30.598 25.986 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.011 30.258 26.920 1.00 0.00 H new ATOM 8 N SER A 2 24.140 30.617 24.464 1.00 0.00 N ATOM 9 CA SER A 2 23.298 30.971 23.327 1.00 0.00 C ATOM 10 C SER A 2 22.111 30.020 23.214 1.00 0.00 C ATOM 11 O SER A 2 21.994 29.062 23.978 1.00 0.00 O ATOM 12 CB SER A 2 24.113 30.944 22.033 1.00 0.00 C ATOM 13 OG SER A 2 23.508 31.745 21.032 1.00 0.00 O ATOM 0 H SER A 2 24.266 29.614 24.600 1.00 0.00 H new ATOM 0 HA SER A 2 22.919 31.980 23.487 1.00 0.00 H new ATOM 0 HB2 SER A 2 25.124 31.303 22.229 1.00 0.00 H new ATOM 0 HB3 SER A 2 24.202 29.918 21.677 1.00 0.00 H new ATOM 0 HG SER A 2 24.049 31.712 20.216 1.00 0.00 H new ATOM 19 N SER A 3 21.232 30.291 22.254 1.00 0.00 N ATOM 20 CA SER A 3 20.052 29.463 22.041 1.00 0.00 C ATOM 21 C SER A 3 19.285 29.917 20.803 1.00 0.00 C ATOM 22 O SER A 3 19.027 31.106 20.621 1.00 0.00 O ATOM 23 CB SER A 3 19.139 29.514 23.268 1.00 0.00 C ATOM 24 OG SER A 3 18.683 30.834 23.510 1.00 0.00 O ATOM 0 H SER A 3 21.316 31.079 21.611 1.00 0.00 H new ATOM 0 HA SER A 3 20.383 28.436 21.885 1.00 0.00 H new ATOM 0 HB2 SER A 3 18.286 28.853 23.118 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.677 29.146 24.141 1.00 0.00 H new ATOM 0 HG SER A 3 18.100 30.839 24.298 1.00 0.00 H new ATOM 30 N GLY A 4 18.922 28.960 19.955 1.00 0.00 N ATOM 31 CA GLY A 4 18.188 29.280 18.744 1.00 0.00 C ATOM 32 C GLY A 4 18.083 28.099 17.801 1.00 0.00 C ATOM 33 O GLY A 4 19.094 27.583 17.326 1.00 0.00 O ATOM 0 H GLY A 4 19.123 27.968 20.085 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.187 29.620 19.009 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.680 30.107 18.232 1.00 0.00 H new ATOM 37 N SER A 5 16.855 27.668 17.529 1.00 0.00 N ATOM 38 CA SER A 5 16.621 26.536 16.640 1.00 0.00 C ATOM 39 C SER A 5 15.209 26.580 16.064 1.00 0.00 C ATOM 40 O SER A 5 14.225 26.464 16.794 1.00 0.00 O ATOM 41 CB SER A 5 16.838 25.220 17.388 1.00 0.00 C ATOM 42 OG SER A 5 18.097 25.204 18.039 1.00 0.00 O ATOM 0 H SER A 5 16.007 28.086 17.912 1.00 0.00 H new ATOM 0 HA SER A 5 17.332 26.599 15.817 1.00 0.00 H new ATOM 0 HB2 SER A 5 16.044 25.080 18.122 1.00 0.00 H new ATOM 0 HB3 SER A 5 16.776 24.386 16.689 1.00 0.00 H new ATOM 0 HG SER A 5 18.692 25.857 17.616 1.00 0.00 H new ATOM 48 N SER A 6 15.118 26.750 14.749 1.00 0.00 N ATOM 49 CA SER A 6 13.827 26.814 14.074 1.00 0.00 C ATOM 50 C SER A 6 13.854 26.016 12.774 1.00 0.00 C ATOM 51 O SER A 6 14.755 26.178 11.951 1.00 0.00 O ATOM 52 CB SER A 6 13.450 28.268 13.786 1.00 0.00 C ATOM 53 OG SER A 6 14.352 28.856 12.864 1.00 0.00 O ATOM 0 H SER A 6 15.923 26.846 14.130 1.00 0.00 H new ATOM 0 HA SER A 6 13.078 26.376 14.733 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.437 28.312 13.387 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.451 28.838 14.715 1.00 0.00 H new ATOM 0 HG SER A 6 14.840 28.151 12.389 1.00 0.00 H new ATOM 59 N GLY A 7 12.858 25.153 12.595 1.00 0.00 N ATOM 60 CA GLY A 7 12.786 24.342 11.394 1.00 0.00 C ATOM 61 C GLY A 7 11.591 24.693 10.529 1.00 0.00 C ATOM 62 O GLY A 7 11.122 25.831 10.538 1.00 0.00 O ATOM 0 H GLY A 7 12.100 25.001 13.260 1.00 0.00 H new ATOM 0 HA2 GLY A 7 13.701 24.473 10.815 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.733 23.290 11.672 1.00 0.00 H new ATOM 66 N ASP A 8 11.098 23.713 9.779 1.00 0.00 N ATOM 67 CA ASP A 8 9.950 23.924 8.904 1.00 0.00 C ATOM 68 C ASP A 8 9.497 22.609 8.277 1.00 0.00 C ATOM 69 O ASP A 8 10.319 21.765 7.920 1.00 0.00 O ATOM 70 CB ASP A 8 10.296 24.934 7.809 1.00 0.00 C ATOM 71 CG ASP A 8 9.077 25.685 7.309 1.00 0.00 C ATOM 72 OD1 ASP A 8 8.389 26.318 8.137 1.00 0.00 O ATOM 73 OD2 ASP A 8 8.813 25.641 6.090 1.00 0.00 O ATOM 0 H ASP A 8 11.475 22.765 9.759 1.00 0.00 H new ATOM 0 HA ASP A 8 9.132 24.319 9.506 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.026 25.646 8.193 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.767 24.414 6.975 1.00 0.00 H new ATOM 78 N MET A 9 8.185 22.443 8.145 1.00 0.00 N ATOM 79 CA MET A 9 7.624 21.231 7.560 1.00 0.00 C ATOM 80 C MET A 9 7.238 21.460 6.102 1.00 0.00 C ATOM 81 O MET A 9 6.260 22.140 5.793 1.00 0.00 O ATOM 82 CB MET A 9 6.400 20.774 8.357 1.00 0.00 C ATOM 83 CG MET A 9 6.747 19.926 9.570 1.00 0.00 C ATOM 84 SD MET A 9 7.087 20.917 11.037 1.00 0.00 S ATOM 85 CE MET A 9 6.004 20.135 12.231 1.00 0.00 C ATOM 0 H MET A 9 7.491 23.132 8.435 1.00 0.00 H new ATOM 0 HA MET A 9 8.386 20.452 7.598 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.842 21.651 8.685 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.742 20.204 7.701 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.922 19.245 9.780 1.00 0.00 H new ATOM 0 HG3 MET A 9 7.618 19.312 9.342 1.00 0.00 H new ATOM 0 HE1 MET A 9 6.101 20.637 13.194 1.00 0.00 H new ATOM 0 HE2 MET A 9 4.972 20.205 11.887 1.00 0.00 H new ATOM 0 HE3 MET A 9 6.280 19.086 12.340 1.00 0.00 H new ATOM 95 N PRO A 10 8.024 20.879 5.183 1.00 0.00 N ATOM 96 CA PRO A 10 7.785 21.005 3.743 1.00 0.00 C ATOM 97 C PRO A 10 6.537 20.251 3.295 1.00 0.00 C ATOM 98 O PRO A 10 6.254 20.154 2.100 1.00 0.00 O ATOM 99 CB PRO A 10 9.037 20.384 3.119 1.00 0.00 C ATOM 100 CG PRO A 10 9.545 19.437 4.151 1.00 0.00 C ATOM 101 CD PRO A 10 9.207 20.054 5.481 1.00 0.00 C ATOM 0 HA PRO A 10 7.614 22.040 3.448 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.801 19.867 2.189 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.780 21.145 2.881 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.079 18.458 4.045 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.620 19.290 4.051 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.989 19.295 6.232 1.00 0.00 H new ATOM 0 HD3 PRO A 10 10.030 20.656 5.866 1.00 0.00 H new ATOM 109 N VAL A 11 5.794 19.719 4.260 1.00 0.00 N ATOM 110 CA VAL A 11 4.576 18.975 3.964 1.00 0.00 C ATOM 111 C VAL A 11 3.352 19.882 4.015 1.00 0.00 C ATOM 112 O VAL A 11 3.399 20.974 4.582 1.00 0.00 O ATOM 113 CB VAL A 11 4.378 17.808 4.950 1.00 0.00 C ATOM 114 CG1 VAL A 11 5.601 16.904 4.960 1.00 0.00 C ATOM 115 CG2 VAL A 11 4.082 18.335 6.346 1.00 0.00 C ATOM 0 H VAL A 11 6.014 19.789 5.253 1.00 0.00 H new ATOM 0 HA VAL A 11 4.686 18.575 2.956 1.00 0.00 H new ATOM 0 HB VAL A 11 3.523 17.218 4.621 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.443 16.086 5.662 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.762 16.499 3.961 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.476 17.479 5.264 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.945 17.497 7.030 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.915 18.949 6.687 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.173 18.937 6.323 1.00 0.00 H new ATOM 125 N ASP A 12 2.256 19.423 3.420 1.00 0.00 N ATOM 126 CA ASP A 12 1.018 20.192 3.399 1.00 0.00 C ATOM 127 C ASP A 12 -0.159 19.317 2.979 1.00 0.00 C ATOM 128 O ASP A 12 0.005 18.285 2.327 1.00 0.00 O ATOM 129 CB ASP A 12 1.149 21.383 2.449 1.00 0.00 C ATOM 130 CG ASP A 12 2.101 21.107 1.302 1.00 0.00 C ATOM 131 OD1 ASP A 12 3.307 20.919 1.565 1.00 0.00 O ATOM 132 OD2 ASP A 12 1.641 21.080 0.141 1.00 0.00 O ATOM 0 H ASP A 12 2.200 18.522 2.946 1.00 0.00 H new ATOM 0 HA ASP A 12 0.831 20.560 4.408 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.167 21.635 2.049 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.499 22.252 3.006 1.00 0.00 H new ATOM 137 N PRO A 13 -1.374 19.735 3.361 1.00 0.00 N ATOM 138 CA PRO A 13 -2.602 19.004 3.035 1.00 0.00 C ATOM 139 C PRO A 13 -2.939 19.069 1.549 1.00 0.00 C ATOM 140 O PRO A 13 -3.497 18.127 0.988 1.00 0.00 O ATOM 141 CB PRO A 13 -3.673 19.724 3.858 1.00 0.00 C ATOM 142 CG PRO A 13 -3.138 21.100 4.054 1.00 0.00 C ATOM 143 CD PRO A 13 -1.644 20.956 4.140 1.00 0.00 C ATOM 0 HA PRO A 13 -2.515 17.941 3.260 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -4.629 19.742 3.335 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.841 19.225 4.812 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.420 21.750 3.226 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.540 21.549 4.962 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.132 21.822 3.720 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.309 20.857 5.172 1.00 0.00 H new ATOM 151 N ASN A 14 -2.595 20.187 0.918 1.00 0.00 N ATOM 152 CA ASN A 14 -2.861 20.375 -0.504 1.00 0.00 C ATOM 153 C ASN A 14 -2.639 19.077 -1.275 1.00 0.00 C ATOM 154 O ASN A 14 -3.545 18.574 -1.937 1.00 0.00 O ATOM 155 CB ASN A 14 -1.966 21.478 -1.070 1.00 0.00 C ATOM 156 CG ASN A 14 -2.465 22.866 -0.718 1.00 0.00 C ATOM 157 OD1 ASN A 14 -2.758 23.156 0.442 1.00 0.00 O ATOM 158 ND2 ASN A 14 -2.564 23.731 -1.720 1.00 0.00 N ATOM 0 H ASN A 14 -2.132 20.976 1.368 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.904 20.670 -0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.953 21.352 -0.688 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.913 21.378 -2.154 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.894 24.680 -1.544 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.310 23.447 -2.666 1.00 0.00 H new ATOM 165 N GLU A 15 -1.426 18.541 -1.183 1.00 0.00 N ATOM 166 CA GLU A 15 -1.084 17.302 -1.872 1.00 0.00 C ATOM 167 C GLU A 15 -2.046 16.182 -1.487 1.00 0.00 C ATOM 168 O GLU A 15 -2.444 16.042 -0.330 1.00 0.00 O ATOM 169 CB GLU A 15 0.353 16.890 -1.545 1.00 0.00 C ATOM 170 CG GLU A 15 1.388 17.505 -2.472 1.00 0.00 C ATOM 171 CD GLU A 15 1.643 18.969 -2.171 1.00 0.00 C ATOM 172 OE1 GLU A 15 0.879 19.820 -2.675 1.00 0.00 O ATOM 173 OE2 GLU A 15 2.606 19.265 -1.433 1.00 0.00 O ATOM 0 H GLU A 15 -0.664 18.945 -0.638 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.169 17.478 -2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.580 17.178 -0.519 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.431 15.804 -1.596 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.323 16.952 -2.385 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.052 17.403 -3.504 1.00 0.00 H new ATOM 180 N PRO A 16 -2.431 15.365 -2.479 1.00 0.00 N ATOM 181 CA PRO A 16 -3.350 14.244 -2.269 1.00 0.00 C ATOM 182 C PRO A 16 -2.718 13.119 -1.457 1.00 0.00 C ATOM 183 O PRO A 16 -1.498 13.064 -1.297 1.00 0.00 O ATOM 184 CB PRO A 16 -3.659 13.768 -3.691 1.00 0.00 C ATOM 185 CG PRO A 16 -2.479 14.189 -4.496 1.00 0.00 C ATOM 186 CD PRO A 16 -1.996 15.474 -3.882 1.00 0.00 C ATOM 0 HA PRO A 16 -4.232 14.542 -1.702 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.797 12.687 -3.726 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.577 14.218 -4.069 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.699 13.428 -4.473 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.751 14.334 -5.541 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.914 15.575 -3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.434 16.343 -4.372 1.00 0.00 H new ATOM 194 N THR A 17 -3.554 12.222 -0.944 1.00 0.00 N ATOM 195 CA THR A 17 -3.077 11.099 -0.147 1.00 0.00 C ATOM 196 C THR A 17 -3.810 9.814 -0.514 1.00 0.00 C ATOM 197 O THR A 17 -5.035 9.800 -0.638 1.00 0.00 O ATOM 198 CB THR A 17 -3.251 11.364 1.360 1.00 0.00 C ATOM 199 OG1 THR A 17 -4.521 11.980 1.605 1.00 0.00 O ATOM 200 CG2 THR A 17 -2.139 12.260 1.884 1.00 0.00 C ATOM 0 H THR A 17 -4.566 12.252 -1.067 1.00 0.00 H new ATOM 0 HA THR A 17 -2.016 10.984 -0.367 1.00 0.00 H new ATOM 0 HB THR A 17 -3.203 10.409 1.882 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.625 12.144 2.566 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.283 12.433 2.950 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.176 11.777 1.722 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.160 13.213 1.356 1.00 0.00 H new ATOM 208 N TYR A 18 -3.054 8.735 -0.685 1.00 0.00 N ATOM 209 CA TYR A 18 -3.633 7.444 -1.039 1.00 0.00 C ATOM 210 C TYR A 18 -3.385 6.416 0.060 1.00 0.00 C ATOM 211 O TYR A 18 -4.315 5.977 0.737 1.00 0.00 O ATOM 212 CB TYR A 18 -3.047 6.945 -2.361 1.00 0.00 C ATOM 213 CG TYR A 18 -3.238 7.909 -3.510 1.00 0.00 C ATOM 214 CD1 TYR A 18 -2.387 8.994 -3.680 1.00 0.00 C ATOM 215 CD2 TYR A 18 -4.269 7.735 -4.425 1.00 0.00 C ATOM 216 CE1 TYR A 18 -2.558 9.878 -4.728 1.00 0.00 C ATOM 217 CE2 TYR A 18 -4.446 8.613 -5.477 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.588 9.683 -5.624 1.00 0.00 C ATOM 219 OH TYR A 18 -3.762 10.561 -6.670 1.00 0.00 O ATOM 0 H TYR A 18 -2.039 8.729 -0.584 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.709 7.575 -1.152 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.981 6.757 -2.229 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.509 5.992 -2.617 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.578 9.149 -2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.944 6.899 -4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.888 10.717 -4.845 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.252 8.462 -6.180 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.531 10.280 -7.208 1.00 0.00 H new ATOM 229 N CYS A 19 -2.123 6.037 0.233 1.00 0.00 N ATOM 230 CA CYS A 19 -1.749 5.061 1.250 1.00 0.00 C ATOM 231 C CYS A 19 -2.529 5.295 2.541 1.00 0.00 C ATOM 232 O CYS A 19 -3.039 6.390 2.781 1.00 0.00 O ATOM 233 CB CYS A 19 -0.247 5.133 1.528 1.00 0.00 C ATOM 234 SG CYS A 19 0.331 3.963 2.799 1.00 0.00 S ATOM 0 H CYS A 19 -1.341 6.391 -0.318 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.994 4.068 0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.293 4.941 0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.006 6.146 1.840 1.00 0.00 H new ATOM 239 N LEU A 20 -2.616 4.260 3.368 1.00 0.00 N ATOM 240 CA LEU A 20 -3.333 4.351 4.635 1.00 0.00 C ATOM 241 C LEU A 20 -2.638 5.323 5.584 1.00 0.00 C ATOM 242 O LEU A 20 -3.285 5.979 6.401 1.00 0.00 O ATOM 243 CB LEU A 20 -3.436 2.971 5.286 1.00 0.00 C ATOM 244 CG LEU A 20 -4.015 1.858 4.412 1.00 0.00 C ATOM 245 CD1 LEU A 20 -2.907 1.141 3.657 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.810 0.874 5.258 1.00 0.00 C ATOM 0 H LEU A 20 -2.199 3.347 3.184 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.336 4.725 4.431 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.440 2.669 5.611 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.051 3.059 6.182 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.690 2.308 3.684 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.338 0.352 3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.381 1.853 3.020 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.206 0.703 4.368 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.215 0.089 4.619 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.157 0.430 6.009 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.629 1.397 5.752 1.00 0.00 H new ATOM 258 N CYS A 21 -1.318 5.412 5.469 1.00 0.00 N ATOM 259 CA CYS A 21 -0.534 6.304 6.315 1.00 0.00 C ATOM 260 C CYS A 21 -0.894 7.763 6.047 1.00 0.00 C ATOM 261 O CYS A 21 -0.404 8.669 6.722 1.00 0.00 O ATOM 262 CB CYS A 21 0.961 6.085 6.078 1.00 0.00 C ATOM 263 SG CYS A 21 1.517 6.511 4.396 1.00 0.00 S ATOM 0 H CYS A 21 -0.768 4.877 4.797 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.767 6.075 7.355 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.523 6.681 6.797 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.200 5.040 6.274 1.00 0.00 H new ATOM 268 N HIS A 22 -1.754 7.982 5.057 1.00 0.00 N ATOM 269 CA HIS A 22 -2.181 9.330 4.700 1.00 0.00 C ATOM 270 C HIS A 22 -0.999 10.162 4.210 1.00 0.00 C ATOM 271 O HIS A 22 -0.761 11.266 4.700 1.00 0.00 O ATOM 272 CB HIS A 22 -2.840 10.014 5.898 1.00 0.00 C ATOM 273 CG HIS A 22 -4.181 9.447 6.248 1.00 0.00 C ATOM 274 ND1 HIS A 22 -5.255 9.465 5.384 1.00 0.00 N ATOM 275 CD2 HIS A 22 -4.619 8.842 7.377 1.00 0.00 C ATOM 276 CE1 HIS A 22 -6.296 8.897 5.966 1.00 0.00 C ATOM 277 NE2 HIS A 22 -5.936 8.510 7.177 1.00 0.00 N ATOM 0 H HIS A 22 -2.168 7.244 4.488 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.908 9.252 3.892 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.182 9.928 6.762 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.949 11.077 5.684 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.040 8.655 8.269 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.275 8.771 5.527 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.539 8.041 7.853 1.00 0.00 H new ATOM 286 N GLN A 23 -0.264 9.625 3.242 1.00 0.00 N ATOM 287 CA GLN A 23 0.893 10.318 2.689 1.00 0.00 C ATOM 288 C GLN A 23 0.696 10.606 1.204 1.00 0.00 C ATOM 289 O GLN A 23 -0.183 10.032 0.561 1.00 0.00 O ATOM 290 CB GLN A 23 2.160 9.485 2.895 1.00 0.00 C ATOM 291 CG GLN A 23 2.725 9.576 4.303 1.00 0.00 C ATOM 292 CD GLN A 23 3.727 10.702 4.459 1.00 0.00 C ATOM 293 OE1 GLN A 23 3.371 11.879 4.390 1.00 0.00 O ATOM 294 NE2 GLN A 23 4.989 10.347 4.670 1.00 0.00 N ATOM 0 H GLN A 23 -0.449 8.713 2.825 1.00 0.00 H new ATOM 0 HA GLN A 23 1.001 11.267 3.214 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.940 8.442 2.667 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.920 9.813 2.186 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.908 9.722 5.009 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.204 8.631 4.560 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.239 9.359 4.720 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.708 11.062 4.782 1.00 0.00 H new ATOM 303 N VAL A 24 1.520 11.499 0.665 1.00 0.00 N ATOM 304 CA VAL A 24 1.437 11.864 -0.744 1.00 0.00 C ATOM 305 C VAL A 24 2.234 10.894 -1.610 1.00 0.00 C ATOM 306 O VAL A 24 2.876 9.975 -1.102 1.00 0.00 O ATOM 307 CB VAL A 24 1.954 13.294 -0.986 1.00 0.00 C ATOM 308 CG1 VAL A 24 1.387 14.249 0.053 1.00 0.00 C ATOM 309 CG2 VAL A 24 3.475 13.320 -0.972 1.00 0.00 C ATOM 0 H VAL A 24 2.253 11.983 1.183 1.00 0.00 H new ATOM 0 HA VAL A 24 0.384 11.815 -1.022 1.00 0.00 H new ATOM 0 HB VAL A 24 1.617 13.622 -1.969 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.763 15.255 -0.134 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.299 14.251 -0.010 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.692 13.926 1.049 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.823 14.338 -1.145 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.836 12.972 -0.004 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.857 12.668 -1.757 1.00 0.00 H new ATOM 319 N SER A 25 2.188 11.106 -2.922 1.00 0.00 N ATOM 320 CA SER A 25 2.903 10.248 -3.860 1.00 0.00 C ATOM 321 C SER A 25 4.403 10.271 -3.581 1.00 0.00 C ATOM 322 O SER A 25 5.026 11.332 -3.562 1.00 0.00 O ATOM 323 CB SER A 25 2.633 10.694 -5.298 1.00 0.00 C ATOM 324 OG SER A 25 3.402 11.837 -5.631 1.00 0.00 O ATOM 0 H SER A 25 1.664 11.864 -3.359 1.00 0.00 H new ATOM 0 HA SER A 25 2.542 9.228 -3.730 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.869 9.881 -5.984 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.573 10.917 -5.420 1.00 0.00 H new ATOM 0 HG SER A 25 4.039 12.024 -4.910 1.00 0.00 H new ATOM 330 N TYR A 26 4.975 9.092 -3.366 1.00 0.00 N ATOM 331 CA TYR A 26 6.401 8.975 -3.086 1.00 0.00 C ATOM 332 C TYR A 26 6.856 7.521 -3.172 1.00 0.00 C ATOM 333 O TYR A 26 6.042 6.600 -3.121 1.00 0.00 O ATOM 334 CB TYR A 26 6.718 9.539 -1.700 1.00 0.00 C ATOM 335 CG TYR A 26 6.501 8.548 -0.579 1.00 0.00 C ATOM 336 CD1 TYR A 26 7.394 7.506 -0.363 1.00 0.00 C ATOM 337 CD2 TYR A 26 5.402 8.653 0.265 1.00 0.00 C ATOM 338 CE1 TYR A 26 7.199 6.597 0.659 1.00 0.00 C ATOM 339 CE2 TYR A 26 5.200 7.750 1.291 1.00 0.00 C ATOM 340 CZ TYR A 26 6.101 6.724 1.484 1.00 0.00 C ATOM 341 OH TYR A 26 5.903 5.822 2.504 1.00 0.00 O ATOM 0 H TYR A 26 4.473 8.204 -3.380 1.00 0.00 H new ATOM 0 HA TYR A 26 6.941 9.551 -3.838 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.755 9.874 -1.682 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.096 10.417 -1.523 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.256 7.405 -1.006 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.693 9.454 0.116 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.902 5.792 0.811 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.341 7.847 1.938 1.00 0.00 H new ATOM 0 HH TYR A 26 5.085 6.053 2.991 1.00 0.00 H new ATOM 351 N GLY A 27 8.164 7.323 -3.302 1.00 0.00 N ATOM 352 CA GLY A 27 8.706 5.980 -3.392 1.00 0.00 C ATOM 353 C GLY A 27 7.955 5.117 -4.387 1.00 0.00 C ATOM 354 O GLY A 27 7.052 5.594 -5.073 1.00 0.00 O ATOM 0 H GLY A 27 8.858 8.069 -3.347 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.755 6.034 -3.682 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.670 5.511 -2.409 1.00 0.00 H new ATOM 358 N GLU A 28 8.331 3.845 -4.467 1.00 0.00 N ATOM 359 CA GLU A 28 7.688 2.915 -5.388 1.00 0.00 C ATOM 360 C GLU A 28 6.268 2.592 -4.932 1.00 0.00 C ATOM 361 O GLU A 28 6.036 2.277 -3.765 1.00 0.00 O ATOM 362 CB GLU A 28 8.504 1.626 -5.500 1.00 0.00 C ATOM 363 CG GLU A 28 9.735 1.761 -6.381 1.00 0.00 C ATOM 364 CD GLU A 28 10.774 2.696 -5.793 1.00 0.00 C ATOM 365 OE1 GLU A 28 10.548 3.924 -5.817 1.00 0.00 O ATOM 366 OE2 GLU A 28 11.813 2.200 -5.310 1.00 0.00 O ATOM 0 H GLU A 28 9.077 3.435 -3.906 1.00 0.00 H new ATOM 0 HA GLU A 28 7.638 3.391 -6.367 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.814 1.314 -4.503 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.867 0.836 -5.898 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.180 0.777 -6.530 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.436 2.128 -7.363 1.00 0.00 H new ATOM 373 N MET A 29 5.321 2.675 -5.861 1.00 0.00 N ATOM 374 CA MET A 29 3.924 2.391 -5.554 1.00 0.00 C ATOM 375 C MET A 29 3.353 1.361 -6.525 1.00 0.00 C ATOM 376 O MET A 29 3.977 1.033 -7.534 1.00 0.00 O ATOM 377 CB MET A 29 3.096 3.676 -5.611 1.00 0.00 C ATOM 378 CG MET A 29 3.544 4.732 -4.613 1.00 0.00 C ATOM 379 SD MET A 29 2.577 6.250 -4.727 1.00 0.00 S ATOM 380 CE MET A 29 1.138 5.808 -3.756 1.00 0.00 C ATOM 0 H MET A 29 5.495 2.936 -6.831 1.00 0.00 H new ATOM 0 HA MET A 29 3.875 1.980 -4.546 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.153 4.091 -6.617 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.050 3.433 -5.425 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.463 4.329 -3.603 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.596 4.962 -4.781 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.243 6.216 -4.226 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.056 4.723 -3.700 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.238 6.217 -2.750 1.00 0.00 H new ATOM 390 N ILE A 30 2.164 0.856 -6.212 1.00 0.00 N ATOM 391 CA ILE A 30 1.510 -0.135 -7.057 1.00 0.00 C ATOM 392 C ILE A 30 0.016 0.145 -7.178 1.00 0.00 C ATOM 393 O ILE A 30 -0.567 0.830 -6.339 1.00 0.00 O ATOM 394 CB ILE A 30 1.711 -1.561 -6.511 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.769 -1.818 -5.334 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.159 -1.769 -6.093 1.00 0.00 C ATOM 397 CD1 ILE A 30 1.280 -1.269 -4.020 1.00 0.00 C ATOM 0 H ILE A 30 1.635 1.117 -5.380 1.00 0.00 H new ATOM 0 HA ILE A 30 1.971 -0.063 -8.042 1.00 0.00 H new ATOM 0 HB ILE A 30 1.476 -2.273 -7.302 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.202 -1.372 -5.552 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.611 -2.892 -5.233 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.285 -2.781 -5.709 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.811 -1.624 -6.954 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.420 -1.051 -5.315 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.561 -1.488 -3.230 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.236 -1.733 -3.779 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.411 -0.190 -4.103 1.00 0.00 H new ATOM 409 N GLY A 31 -0.599 -0.392 -8.227 1.00 0.00 N ATOM 410 CA GLY A 31 -2.020 -0.190 -8.438 1.00 0.00 C ATOM 411 C GLY A 31 -2.823 -1.460 -8.233 1.00 0.00 C ATOM 412 O GLY A 31 -2.718 -2.403 -9.018 1.00 0.00 O ATOM 0 H GLY A 31 -0.138 -0.964 -8.935 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.380 0.578 -7.754 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.185 0.181 -9.450 1.00 0.00 H new ATOM 416 N CYS A 32 -3.626 -1.486 -7.175 1.00 0.00 N ATOM 417 CA CYS A 32 -4.448 -2.650 -6.867 1.00 0.00 C ATOM 418 C CYS A 32 -5.145 -3.170 -8.120 1.00 0.00 C ATOM 419 O CYS A 32 -5.297 -2.447 -9.105 1.00 0.00 O ATOM 420 CB CYS A 32 -5.488 -2.298 -5.801 1.00 0.00 C ATOM 421 SG CYS A 32 -6.301 -3.745 -5.049 1.00 0.00 S ATOM 0 H CYS A 32 -3.725 -0.714 -6.516 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.795 -3.434 -6.484 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.005 -1.717 -5.015 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.249 -1.659 -6.248 1.00 0.00 H new ATOM 426 N ASP A 33 -5.567 -4.429 -8.076 1.00 0.00 N ATOM 427 CA ASP A 33 -6.249 -5.047 -9.207 1.00 0.00 C ATOM 428 C ASP A 33 -7.699 -5.369 -8.858 1.00 0.00 C ATOM 429 O ASP A 33 -8.248 -6.373 -9.308 1.00 0.00 O ATOM 430 CB ASP A 33 -5.520 -6.321 -9.636 1.00 0.00 C ATOM 431 CG ASP A 33 -4.211 -6.029 -10.342 1.00 0.00 C ATOM 432 OD1 ASP A 33 -3.582 -4.999 -10.023 1.00 0.00 O ATOM 433 OD2 ASP A 33 -3.816 -6.831 -11.215 1.00 0.00 O ATOM 0 H ASP A 33 -5.449 -5.042 -7.269 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.242 -4.338 -10.035 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.326 -6.938 -8.759 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.165 -6.900 -10.297 1.00 0.00 H new ATOM 438 N ASN A 34 -8.313 -4.510 -8.051 1.00 0.00 N ATOM 439 CA ASN A 34 -9.698 -4.703 -7.639 1.00 0.00 C ATOM 440 C ASN A 34 -10.557 -3.507 -8.038 1.00 0.00 C ATOM 441 O ASN A 34 -10.232 -2.355 -7.750 1.00 0.00 O ATOM 442 CB ASN A 34 -9.777 -4.920 -6.126 1.00 0.00 C ATOM 443 CG ASN A 34 -10.960 -5.781 -5.727 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.208 -6.829 -6.323 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.696 -5.341 -4.713 1.00 0.00 N ATOM 0 H ASN A 34 -7.873 -3.673 -7.669 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.081 -5.588 -8.147 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.856 -5.390 -5.780 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.849 -3.954 -5.626 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.504 -5.878 -4.399 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.453 -4.466 -4.248 1.00 0.00 H new ATOM 452 N PRO A 35 -11.680 -3.785 -8.717 1.00 0.00 N ATOM 453 CA PRO A 35 -12.609 -2.745 -9.169 1.00 0.00 C ATOM 454 C PRO A 35 -13.354 -2.090 -8.012 1.00 0.00 C ATOM 455 O PRO A 35 -13.882 -0.986 -8.146 1.00 0.00 O ATOM 456 CB PRO A 35 -13.583 -3.508 -10.070 1.00 0.00 C ATOM 457 CG PRO A 35 -13.536 -4.912 -9.575 1.00 0.00 C ATOM 458 CD PRO A 35 -12.129 -5.135 -9.095 1.00 0.00 C ATOM 0 HA PRO A 35 -12.093 -1.927 -9.672 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -14.590 -3.097 -10.001 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -13.285 -3.447 -11.117 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -14.253 -5.065 -8.768 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -13.794 -5.614 -10.368 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -12.097 -5.821 -8.248 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -11.501 -5.563 -9.876 1.00 0.00 H new ATOM 466 N ASP A 36 -13.393 -2.777 -6.875 1.00 0.00 N ATOM 467 CA ASP A 36 -14.073 -2.261 -5.693 1.00 0.00 C ATOM 468 C ASP A 36 -13.172 -1.299 -4.925 1.00 0.00 C ATOM 469 O ASP A 36 -13.651 -0.365 -4.280 1.00 0.00 O ATOM 470 CB ASP A 36 -14.503 -3.412 -4.783 1.00 0.00 C ATOM 471 CG ASP A 36 -15.214 -2.929 -3.534 1.00 0.00 C ATOM 472 OD1 ASP A 36 -16.200 -2.174 -3.668 1.00 0.00 O ATOM 473 OD2 ASP A 36 -14.785 -3.305 -2.423 1.00 0.00 O ATOM 0 H ASP A 36 -12.962 -3.692 -6.747 1.00 0.00 H new ATOM 0 HA ASP A 36 -14.959 -1.717 -6.022 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -15.161 -4.082 -5.336 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -13.626 -3.992 -4.497 1.00 0.00 H new ATOM 478 N CYS A 37 -11.867 -1.533 -4.997 1.00 0.00 N ATOM 479 CA CYS A 37 -10.898 -0.689 -4.308 1.00 0.00 C ATOM 480 C CYS A 37 -11.151 0.786 -4.608 1.00 0.00 C ATOM 481 O CYS A 37 -11.581 1.142 -5.705 1.00 0.00 O ATOM 482 CB CYS A 37 -9.475 -1.067 -4.722 1.00 0.00 C ATOM 483 SG CYS A 37 -8.218 -0.743 -3.443 1.00 0.00 S ATOM 0 H CYS A 37 -11.455 -2.301 -5.526 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.012 -0.849 -3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.452 -2.126 -4.979 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.211 -0.514 -5.624 1.00 0.00 H new ATOM 488 N SER A 38 -10.881 1.639 -3.625 1.00 0.00 N ATOM 489 CA SER A 38 -11.083 3.075 -3.782 1.00 0.00 C ATOM 490 C SER A 38 -9.751 3.792 -3.975 1.00 0.00 C ATOM 491 O SER A 38 -9.624 4.669 -4.830 1.00 0.00 O ATOM 492 CB SER A 38 -11.810 3.645 -2.563 1.00 0.00 C ATOM 493 OG SER A 38 -13.104 3.081 -2.431 1.00 0.00 O ATOM 0 H SER A 38 -10.522 1.361 -2.712 1.00 0.00 H new ATOM 0 HA SER A 38 -11.695 3.237 -4.669 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.229 3.445 -1.663 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.890 4.728 -2.657 1.00 0.00 H new ATOM 0 HG SER A 38 -13.547 3.460 -1.644 1.00 0.00 H new ATOM 499 N ILE A 39 -8.760 3.414 -3.175 1.00 0.00 N ATOM 500 CA ILE A 39 -7.437 4.020 -3.258 1.00 0.00 C ATOM 501 C ILE A 39 -6.664 3.490 -4.460 1.00 0.00 C ATOM 502 O ILE A 39 -6.266 4.253 -5.339 1.00 0.00 O ATOM 503 CB ILE A 39 -6.618 3.759 -1.980 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.229 4.509 -0.794 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.169 4.175 -2.186 1.00 0.00 C ATOM 506 CD1 ILE A 39 -6.728 4.027 0.549 1.00 0.00 C ATOM 0 H ILE A 39 -8.848 2.690 -2.462 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.588 5.094 -3.371 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.642 2.691 -1.762 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.009 5.572 -0.895 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.313 4.403 -0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.603 3.985 -1.274 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.739 3.601 -3.007 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.126 5.238 -2.425 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.203 4.603 1.343 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.972 2.972 0.671 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.647 4.158 0.603 1.00 0.00 H new ATOM 518 N GLU A 40 -6.458 2.177 -4.493 1.00 0.00 N ATOM 519 CA GLU A 40 -5.733 1.545 -5.589 1.00 0.00 C ATOM 520 C GLU A 40 -4.327 2.123 -5.717 1.00 0.00 C ATOM 521 O GLU A 40 -3.827 2.328 -6.823 1.00 0.00 O ATOM 522 CB GLU A 40 -6.493 1.727 -6.905 1.00 0.00 C ATOM 523 CG GLU A 40 -7.999 1.837 -6.728 1.00 0.00 C ATOM 524 CD GLU A 40 -8.766 1.340 -7.937 1.00 0.00 C ATOM 525 OE1 GLU A 40 -8.153 0.667 -8.792 1.00 0.00 O ATOM 526 OE2 GLU A 40 -9.978 1.624 -8.029 1.00 0.00 O ATOM 0 H GLU A 40 -6.783 1.531 -3.774 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.651 0.481 -5.369 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.128 2.624 -7.405 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.273 0.885 -7.561 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.301 1.265 -5.851 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.264 2.877 -6.537 1.00 0.00 H new ATOM 533 N TRP A 41 -3.696 2.385 -4.578 1.00 0.00 N ATOM 534 CA TRP A 41 -2.348 2.941 -4.562 1.00 0.00 C ATOM 535 C TRP A 41 -1.737 2.848 -3.168 1.00 0.00 C ATOM 536 O TRP A 41 -2.315 3.330 -2.194 1.00 0.00 O ATOM 537 CB TRP A 41 -2.369 4.398 -5.027 1.00 0.00 C ATOM 538 CG TRP A 41 -2.517 4.546 -6.511 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.653 4.879 -7.192 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.495 4.363 -7.497 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.399 4.915 -8.542 1.00 0.00 N ATOM 542 CE2 TRP A 41 -2.082 4.603 -8.755 1.00 0.00 C ATOM 543 CE3 TRP A 41 -0.141 4.023 -7.439 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -1.360 4.511 -9.942 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.573 3.932 -8.619 1.00 0.00 C ATOM 546 CH2 TRP A 41 -0.037 4.176 -9.856 1.00 0.00 C ATOM 0 H TRP A 41 -4.096 2.221 -3.654 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.733 2.357 -5.247 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.190 4.917 -4.534 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.447 4.886 -4.711 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.610 5.084 -6.736 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -4.080 5.138 -9.268 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.339 3.835 -6.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.828 4.698 -10.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.620 3.668 -8.587 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.549 4.098 -10.760 1.00 0.00 H new ATOM 557 N PHE A 42 -0.566 2.226 -3.080 1.00 0.00 N ATOM 558 CA PHE A 42 0.122 2.069 -1.804 1.00 0.00 C ATOM 559 C PHE A 42 1.635 2.136 -1.990 1.00 0.00 C ATOM 560 O PHE A 42 2.136 2.089 -3.114 1.00 0.00 O ATOM 561 CB PHE A 42 -0.265 0.740 -1.151 1.00 0.00 C ATOM 562 CG PHE A 42 -1.748 0.550 -1.011 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.519 0.180 -2.101 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.371 0.743 0.212 1.00 0.00 C ATOM 565 CE1 PHE A 42 -3.884 0.004 -1.975 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.736 0.568 0.344 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.493 0.199 -0.751 1.00 0.00 C ATOM 0 H PHE A 42 -0.074 1.823 -3.877 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.183 2.888 -1.152 1.00 0.00 H new ATOM 0 HB2 PHE A 42 0.144 -0.079 -1.743 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.195 0.681 -0.165 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.048 0.027 -3.061 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.784 1.033 1.071 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.473 -0.286 -2.832 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.210 0.720 1.302 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.560 0.063 -0.650 1.00 0.00 H new ATOM 577 N HIS A 43 2.358 2.247 -0.880 1.00 0.00 N ATOM 578 CA HIS A 43 3.814 2.321 -0.920 1.00 0.00 C ATOM 579 C HIS A 43 4.436 0.977 -0.552 1.00 0.00 C ATOM 580 O HIS A 43 4.118 0.398 0.487 1.00 0.00 O ATOM 581 CB HIS A 43 4.317 3.407 0.032 1.00 0.00 C ATOM 582 CG HIS A 43 3.578 4.703 -0.095 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.802 5.229 0.917 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.500 5.582 -1.122 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.278 6.374 0.517 1.00 0.00 C ATOM 586 NE2 HIS A 43 2.687 6.611 -0.717 1.00 0.00 N ATOM 0 H HIS A 43 1.959 2.288 0.058 1.00 0.00 H new ATOM 0 HA HIS A 43 4.113 2.574 -1.937 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.231 3.048 1.058 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.376 3.582 -0.157 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.987 5.490 -2.082 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.626 7.008 1.099 1.00 0.00 H new ATOM 0 HE2 HIS A 43 2.439 7.426 -1.278 1.00 0.00 H new ATOM 594 N PHE A 44 5.324 0.487 -1.410 1.00 0.00 N ATOM 595 CA PHE A 44 5.989 -0.789 -1.177 1.00 0.00 C ATOM 596 C PHE A 44 6.285 -0.985 0.308 1.00 0.00 C ATOM 597 O PHE A 44 5.666 -1.816 0.971 1.00 0.00 O ATOM 598 CB PHE A 44 7.288 -0.867 -1.981 1.00 0.00 C ATOM 599 CG PHE A 44 7.096 -1.373 -3.382 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.197 -0.758 -4.238 1.00 0.00 C ATOM 601 CD2 PHE A 44 7.815 -2.464 -3.843 1.00 0.00 C ATOM 602 CE1 PHE A 44 6.018 -1.223 -5.527 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.641 -2.933 -5.132 1.00 0.00 C ATOM 604 CZ PHE A 44 6.742 -2.311 -5.975 1.00 0.00 C ATOM 0 H PHE A 44 5.600 0.955 -2.274 1.00 0.00 H new ATOM 0 HA PHE A 44 5.319 -1.584 -1.505 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.742 0.123 -2.020 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.989 -1.519 -1.461 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.630 0.094 -3.894 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.520 -2.954 -3.188 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.312 -0.736 -6.184 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.208 -3.785 -5.479 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.605 -2.674 -6.983 1.00 0.00 H new ATOM 614 N ALA A 45 7.236 -0.212 0.822 1.00 0.00 N ATOM 615 CA ALA A 45 7.614 -0.298 2.227 1.00 0.00 C ATOM 616 C ALA A 45 6.387 -0.474 3.115 1.00 0.00 C ATOM 617 O ALA A 45 6.369 -1.324 4.006 1.00 0.00 O ATOM 618 CB ALA A 45 8.394 0.941 2.641 1.00 0.00 C ATOM 0 H ALA A 45 7.759 0.481 0.286 1.00 0.00 H new ATOM 0 HA ALA A 45 8.251 -1.173 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.670 0.863 3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.296 1.023 2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.776 1.826 2.493 1.00 0.00 H new ATOM 624 N CYS A 46 5.363 0.336 2.868 1.00 0.00 N ATOM 625 CA CYS A 46 4.131 0.271 3.646 1.00 0.00 C ATOM 626 C CYS A 46 3.466 -1.094 3.499 1.00 0.00 C ATOM 627 O CYS A 46 3.165 -1.761 4.489 1.00 0.00 O ATOM 628 CB CYS A 46 3.165 1.372 3.203 1.00 0.00 C ATOM 629 SG CYS A 46 3.312 2.917 4.157 1.00 0.00 S ATOM 0 H CYS A 46 5.362 1.045 2.135 1.00 0.00 H new ATOM 0 HA CYS A 46 4.385 0.420 4.695 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.338 1.590 2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.144 1.001 3.288 1.00 0.00 H new ATOM 634 N VAL A 47 3.239 -1.505 2.255 1.00 0.00 N ATOM 635 CA VAL A 47 2.610 -2.791 1.977 1.00 0.00 C ATOM 636 C VAL A 47 3.636 -3.918 1.995 1.00 0.00 C ATOM 637 O VAL A 47 3.463 -4.939 1.330 1.00 0.00 O ATOM 638 CB VAL A 47 1.896 -2.783 0.612 1.00 0.00 C ATOM 639 CG1 VAL A 47 0.669 -1.885 0.657 1.00 0.00 C ATOM 640 CG2 VAL A 47 2.851 -2.340 -0.486 1.00 0.00 C ATOM 0 H VAL A 47 3.481 -0.966 1.424 1.00 0.00 H new ATOM 0 HA VAL A 47 1.874 -2.961 2.762 1.00 0.00 H new ATOM 0 HB VAL A 47 1.566 -3.797 0.388 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.177 -1.892 -0.316 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -0.023 -2.252 1.416 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.972 -0.867 0.904 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.330 -2.340 -1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.213 -1.335 -0.270 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.696 -3.027 -0.533 1.00 0.00 H new ATOM 650 N GLY A 48 4.705 -3.727 2.761 1.00 0.00 N ATOM 651 CA GLY A 48 5.743 -4.737 2.852 1.00 0.00 C ATOM 652 C GLY A 48 5.944 -5.481 1.547 1.00 0.00 C ATOM 653 O GLY A 48 5.729 -6.692 1.474 1.00 0.00 O ATOM 0 H GLY A 48 4.871 -2.891 3.321 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.680 -4.265 3.145 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.485 -5.449 3.636 1.00 0.00 H new ATOM 657 N LEU A 49 6.356 -4.756 0.512 1.00 0.00 N ATOM 658 CA LEU A 49 6.584 -5.355 -0.798 1.00 0.00 C ATOM 659 C LEU A 49 8.076 -5.445 -1.103 1.00 0.00 C ATOM 660 O LEU A 49 8.648 -4.553 -1.729 1.00 0.00 O ATOM 661 CB LEU A 49 5.879 -4.539 -1.883 1.00 0.00 C ATOM 662 CG LEU A 49 4.445 -4.958 -2.212 1.00 0.00 C ATOM 663 CD1 LEU A 49 3.896 -4.125 -3.360 1.00 0.00 C ATOM 664 CD2 LEU A 49 4.387 -6.441 -2.551 1.00 0.00 C ATOM 0 H LEU A 49 6.539 -3.753 0.555 1.00 0.00 H new ATOM 0 HA LEU A 49 6.173 -6.364 -0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.869 -3.494 -1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.472 -4.597 -2.796 1.00 0.00 H new ATOM 0 HG LEU A 49 3.825 -4.782 -1.333 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.875 -4.437 -3.580 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.901 -3.072 -3.080 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.518 -4.269 -4.244 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.359 -6.721 -2.782 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.021 -6.642 -3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.739 -7.023 -1.699 1.00 0.00 H new ATOM 676 N THR A 50 8.701 -6.531 -0.658 1.00 0.00 N ATOM 677 CA THR A 50 10.126 -6.738 -0.883 1.00 0.00 C ATOM 678 C THR A 50 10.480 -6.568 -2.356 1.00 0.00 C ATOM 679 O THR A 50 11.517 -5.997 -2.695 1.00 0.00 O ATOM 680 CB THR A 50 10.570 -8.138 -0.419 1.00 0.00 C ATOM 681 OG1 THR A 50 9.759 -9.141 -1.042 1.00 0.00 O ATOM 682 CG2 THR A 50 10.468 -8.264 1.094 1.00 0.00 C ATOM 0 H THR A 50 8.242 -7.280 -0.140 1.00 0.00 H new ATOM 0 HA THR A 50 10.652 -5.985 -0.296 1.00 0.00 H new ATOM 0 HB THR A 50 11.611 -8.280 -0.711 1.00 0.00 H new ATOM 0 HG1 THR A 50 10.049 -10.028 -0.743 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.787 -9.261 1.398 1.00 0.00 H new ATOM 0 HG22 THR A 50 11.109 -7.519 1.565 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.435 -8.103 1.404 1.00 0.00 H new ATOM 690 N THR A 51 9.611 -7.067 -3.231 1.00 0.00 N ATOM 691 CA THR A 51 9.832 -6.971 -4.668 1.00 0.00 C ATOM 692 C THR A 51 8.515 -6.810 -5.417 1.00 0.00 C ATOM 693 O THR A 51 7.496 -7.387 -5.035 1.00 0.00 O ATOM 694 CB THR A 51 10.569 -8.211 -5.207 1.00 0.00 C ATOM 695 OG1 THR A 51 11.586 -8.617 -4.284 1.00 0.00 O ATOM 696 CG2 THR A 51 11.194 -7.922 -6.564 1.00 0.00 C ATOM 0 H THR A 51 8.747 -7.542 -2.968 1.00 0.00 H new ATOM 0 HA THR A 51 10.451 -6.089 -4.835 1.00 0.00 H new ATOM 0 HB THR A 51 9.843 -9.016 -5.323 1.00 0.00 H new ATOM 0 HG1 THR A 51 12.049 -9.407 -4.634 1.00 0.00 H new ATOM 0 HG21 THR A 51 11.709 -8.812 -6.924 1.00 0.00 H new ATOM 0 HG22 THR A 51 10.414 -7.643 -7.272 1.00 0.00 H new ATOM 0 HG23 THR A 51 11.908 -7.104 -6.469 1.00 0.00 H new ATOM 704 N LYS A 52 8.540 -6.023 -6.487 1.00 0.00 N ATOM 705 CA LYS A 52 7.348 -5.788 -7.293 1.00 0.00 C ATOM 706 C LYS A 52 6.638 -7.100 -7.611 1.00 0.00 C ATOM 707 O LYS A 52 7.210 -8.016 -8.202 1.00 0.00 O ATOM 708 CB LYS A 52 7.719 -5.069 -8.593 1.00 0.00 C ATOM 709 CG LYS A 52 6.530 -4.448 -9.305 1.00 0.00 C ATOM 710 CD LYS A 52 6.966 -3.361 -10.273 1.00 0.00 C ATOM 711 CE LYS A 52 5.800 -2.860 -11.111 1.00 0.00 C ATOM 712 NZ LYS A 52 5.473 -3.796 -12.222 1.00 0.00 N ATOM 0 H LYS A 52 9.374 -5.537 -6.816 1.00 0.00 H new ATOM 0 HA LYS A 52 6.670 -5.158 -6.717 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.447 -4.289 -8.372 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.205 -5.777 -9.264 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.984 -5.221 -9.846 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.843 -4.028 -8.570 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.399 -2.530 -9.717 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.747 -3.748 -10.928 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.924 -2.731 -10.475 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.042 -1.880 -11.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.673 -3.419 -12.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.300 -3.899 -12.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.217 -4.724 -11.830 1.00 0.00 H new ATOM 726 N PRO A 53 5.361 -7.194 -7.211 1.00 0.00 N ATOM 727 CA PRO A 53 4.545 -8.389 -7.444 1.00 0.00 C ATOM 728 C PRO A 53 4.200 -8.578 -8.918 1.00 0.00 C ATOM 729 O PRO A 53 3.177 -8.086 -9.393 1.00 0.00 O ATOM 730 CB PRO A 53 3.278 -8.118 -6.629 1.00 0.00 C ATOM 731 CG PRO A 53 3.195 -6.634 -6.540 1.00 0.00 C ATOM 732 CD PRO A 53 4.615 -6.141 -6.501 1.00 0.00 C ATOM 0 HA PRO A 53 5.067 -9.301 -7.155 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.397 -8.535 -7.117 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.339 -8.571 -5.640 1.00 0.00 H new ATOM 0 HG2 PRO A 53 2.662 -6.221 -7.396 1.00 0.00 H new ATOM 0 HG3 PRO A 53 2.651 -6.327 -5.647 1.00 0.00 H new ATOM 0 HD2 PRO A 53 4.718 -5.174 -6.993 1.00 0.00 H new ATOM 0 HD3 PRO A 53 4.970 -6.018 -5.478 1.00 0.00 H new ATOM 740 N ARG A 54 5.061 -9.293 -9.635 1.00 0.00 N ATOM 741 CA ARG A 54 4.847 -9.545 -11.055 1.00 0.00 C ATOM 742 C ARG A 54 3.462 -10.139 -11.299 1.00 0.00 C ATOM 743 O ARG A 54 2.977 -10.952 -10.515 1.00 0.00 O ATOM 744 CB ARG A 54 5.921 -10.492 -11.594 1.00 0.00 C ATOM 745 CG ARG A 54 6.497 -11.423 -10.540 1.00 0.00 C ATOM 746 CD ARG A 54 7.116 -12.661 -11.169 1.00 0.00 C ATOM 747 NE ARG A 54 7.089 -13.807 -10.264 1.00 0.00 N ATOM 748 CZ ARG A 54 7.436 -15.038 -10.625 1.00 0.00 C ATOM 749 NH1 ARG A 54 7.834 -15.280 -11.866 1.00 0.00 N ATOM 750 NH2 ARG A 54 7.385 -16.028 -9.744 1.00 0.00 N ATOM 0 H ARG A 54 5.912 -9.708 -9.256 1.00 0.00 H new ATOM 0 HA ARG A 54 4.914 -8.593 -11.581 1.00 0.00 H new ATOM 0 HB2 ARG A 54 5.495 -11.089 -12.400 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.729 -9.902 -12.027 1.00 0.00 H new ATOM 0 HG2 ARG A 54 7.251 -10.893 -9.958 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.710 -11.720 -9.847 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.579 -12.909 -12.084 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.147 -12.447 -11.452 1.00 0.00 H new ATOM 0 HE ARG A 54 6.787 -13.654 -9.302 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.874 -14.521 -12.546 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.100 -16.226 -12.141 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.079 -15.845 -8.788 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.652 -16.972 -10.022 1.00 0.00 H new ATOM 764 N GLY A 55 2.831 -9.724 -12.394 1.00 0.00 N ATOM 765 CA GLY A 55 1.509 -10.224 -12.722 1.00 0.00 C ATOM 766 C GLY A 55 0.404 -9.367 -12.136 1.00 0.00 C ATOM 767 O GLY A 55 0.261 -8.197 -12.491 1.00 0.00 O ATOM 0 H GLY A 55 3.212 -9.051 -13.059 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.398 -10.264 -13.806 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.408 -11.245 -12.353 1.00 0.00 H new ATOM 771 N LYS A 56 -0.382 -9.951 -11.238 1.00 0.00 N ATOM 772 CA LYS A 56 -1.481 -9.234 -10.602 1.00 0.00 C ATOM 773 C LYS A 56 -1.247 -9.100 -9.101 1.00 0.00 C ATOM 774 O LYS A 56 -0.779 -10.035 -8.451 1.00 0.00 O ATOM 775 CB LYS A 56 -2.806 -9.957 -10.860 1.00 0.00 C ATOM 776 CG LYS A 56 -2.767 -11.437 -10.521 1.00 0.00 C ATOM 777 CD LYS A 56 -4.087 -12.117 -10.841 1.00 0.00 C ATOM 778 CE LYS A 56 -3.918 -13.622 -10.987 1.00 0.00 C ATOM 779 NZ LYS A 56 -3.231 -14.220 -9.809 1.00 0.00 N ATOM 0 H LYS A 56 -0.278 -10.919 -10.934 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.529 -8.235 -11.035 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.591 -9.479 -10.274 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.076 -9.840 -11.910 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.964 -11.918 -11.079 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.539 -11.563 -9.463 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.807 -11.906 -10.051 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.496 -11.705 -11.763 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -4.896 -14.087 -11.112 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.345 -13.837 -11.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.314 -15.256 -9.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.226 -13.953 -9.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.672 -13.870 -8.935 1.00 0.00 H new ATOM 793 N TRP A 57 -1.577 -7.935 -8.557 1.00 0.00 N ATOM 794 CA TRP A 57 -1.403 -7.680 -7.131 1.00 0.00 C ATOM 795 C TRP A 57 -2.687 -7.134 -6.515 1.00 0.00 C ATOM 796 O TRP A 57 -3.483 -6.484 -7.192 1.00 0.00 O ATOM 797 CB TRP A 57 -0.255 -6.695 -6.904 1.00 0.00 C ATOM 798 CG TRP A 57 -0.107 -6.275 -5.473 1.00 0.00 C ATOM 799 CD1 TRP A 57 0.564 -6.942 -4.488 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.644 -5.095 -4.867 1.00 0.00 C ATOM 801 NE1 TRP A 57 0.477 -6.247 -3.306 1.00 0.00 N ATOM 802 CE2 TRP A 57 -0.258 -5.110 -3.512 1.00 0.00 C ATOM 803 CE3 TRP A 57 -1.412 -4.026 -5.336 1.00 0.00 C ATOM 804 CZ2 TRP A 57 -0.616 -4.098 -2.625 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.766 -3.022 -4.455 1.00 0.00 C ATOM 806 CH2 TRP A 57 -1.368 -3.063 -3.112 1.00 0.00 C ATOM 0 H TRP A 57 -1.967 -7.151 -9.081 1.00 0.00 H new ATOM 0 HA TRP A 57 -1.162 -8.626 -6.645 1.00 0.00 H new ATOM 0 HB2 TRP A 57 0.677 -7.150 -7.240 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -0.418 -5.810 -7.520 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.086 -7.878 -4.619 1.00 0.00 H new ATOM 0 HE1 TRP A 57 0.892 -6.532 -2.419 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.724 -3.985 -6.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -0.311 -4.129 -1.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.360 -2.191 -4.808 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -1.660 -2.263 -2.448 1.00 0.00 H new ATOM 817 N PHE A 58 -2.881 -7.403 -5.229 1.00 0.00 N ATOM 818 CA PHE A 58 -4.069 -6.938 -4.522 1.00 0.00 C ATOM 819 C PHE A 58 -3.708 -6.419 -3.133 1.00 0.00 C ATOM 820 O PHE A 58 -3.137 -7.141 -2.317 1.00 0.00 O ATOM 821 CB PHE A 58 -5.093 -8.069 -4.405 1.00 0.00 C ATOM 822 CG PHE A 58 -5.496 -8.653 -5.729 1.00 0.00 C ATOM 823 CD1 PHE A 58 -6.549 -8.112 -6.448 1.00 0.00 C ATOM 824 CD2 PHE A 58 -4.820 -9.743 -6.254 1.00 0.00 C ATOM 825 CE1 PHE A 58 -6.922 -8.648 -7.666 1.00 0.00 C ATOM 826 CE2 PHE A 58 -5.188 -10.283 -7.472 1.00 0.00 C ATOM 827 CZ PHE A 58 -6.240 -9.734 -8.180 1.00 0.00 C ATOM 0 H PHE A 58 -2.231 -7.940 -4.655 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.505 -6.119 -5.095 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.679 -8.860 -3.779 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.981 -7.693 -3.897 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -7.085 -7.262 -6.052 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.996 -10.175 -5.705 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.746 -8.218 -8.216 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -4.654 -11.133 -7.870 1.00 0.00 H new ATOM 0 HZ PHE A 58 -6.528 -10.153 -9.133 1.00 0.00 H new ATOM 837 N CYS A 59 -4.045 -5.160 -2.874 1.00 0.00 N ATOM 838 CA CYS A 59 -3.756 -4.541 -1.586 1.00 0.00 C ATOM 839 C CYS A 59 -4.180 -5.452 -0.437 1.00 0.00 C ATOM 840 O CYS A 59 -5.063 -6.298 -0.576 1.00 0.00 O ATOM 841 CB CYS A 59 -4.471 -3.193 -1.472 1.00 0.00 C ATOM 842 SG CYS A 59 -6.249 -3.323 -1.101 1.00 0.00 S ATOM 0 H CYS A 59 -4.518 -4.549 -3.539 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.680 -4.381 -1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.990 -2.604 -0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.345 -2.647 -2.407 1.00 0.00 H new ATOM 847 N PRO A 60 -3.536 -5.275 0.726 1.00 0.00 N ATOM 848 CA PRO A 60 -3.829 -6.071 1.922 1.00 0.00 C ATOM 849 C PRO A 60 -5.195 -5.743 2.516 1.00 0.00 C ATOM 850 O PRO A 60 -5.546 -6.226 3.592 1.00 0.00 O ATOM 851 CB PRO A 60 -2.714 -5.676 2.893 1.00 0.00 C ATOM 852 CG PRO A 60 -2.297 -4.314 2.457 1.00 0.00 C ATOM 853 CD PRO A 60 -2.472 -4.285 0.964 1.00 0.00 C ATOM 0 HA PRO A 60 -3.863 -7.138 1.703 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.070 -5.670 3.923 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.882 -6.378 2.847 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.906 -3.547 2.936 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.261 -4.116 2.732 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.759 -3.294 0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.551 -4.553 0.446 1.00 0.00 H new ATOM 861 N ARG A 61 -5.961 -4.920 1.808 1.00 0.00 N ATOM 862 CA ARG A 61 -7.288 -4.527 2.266 1.00 0.00 C ATOM 863 C ARG A 61 -8.372 -5.172 1.408 1.00 0.00 C ATOM 864 O ARG A 61 -9.520 -5.304 1.834 1.00 0.00 O ATOM 865 CB ARG A 61 -7.433 -3.005 2.230 1.00 0.00 C ATOM 866 CG ARG A 61 -6.286 -2.268 2.903 1.00 0.00 C ATOM 867 CD ARG A 61 -6.371 -0.768 2.664 1.00 0.00 C ATOM 868 NE ARG A 61 -7.726 -0.259 2.855 1.00 0.00 N ATOM 869 CZ ARG A 61 -8.307 -0.144 4.044 1.00 0.00 C ATOM 870 NH1 ARG A 61 -7.655 -0.500 5.141 1.00 0.00 N ATOM 871 NH2 ARG A 61 -9.544 0.328 4.136 1.00 0.00 N ATOM 0 H ARG A 61 -5.685 -4.512 0.915 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.408 -4.872 3.293 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.504 -2.680 1.192 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.368 -2.726 2.716 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.302 -2.468 3.974 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.337 -2.645 2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.692 -0.254 3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.039 -0.543 1.650 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.255 0.024 2.030 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.704 -0.863 5.074 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.104 -0.411 6.053 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.049 0.603 3.293 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -9.990 0.416 5.049 1.00 0.00 H new ATOM 885 N CYS A 62 -8.001 -5.572 0.196 1.00 0.00 N ATOM 886 CA CYS A 62 -8.941 -6.202 -0.723 1.00 0.00 C ATOM 887 C CYS A 62 -8.747 -7.716 -0.745 1.00 0.00 C ATOM 888 O CYS A 62 -9.697 -8.470 -0.955 1.00 0.00 O ATOM 889 CB CYS A 62 -8.767 -5.634 -2.133 1.00 0.00 C ATOM 890 SG CYS A 62 -9.188 -3.868 -2.280 1.00 0.00 S ATOM 0 H CYS A 62 -7.055 -5.471 -0.172 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.951 -5.987 -0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.733 -5.777 -2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.390 -6.204 -2.822 1.00 0.00 H new ATOM 895 N SER A 63 -7.511 -8.152 -0.527 1.00 0.00 N ATOM 896 CA SER A 63 -7.191 -9.575 -0.526 1.00 0.00 C ATOM 897 C SER A 63 -7.405 -10.178 0.859 1.00 0.00 C ATOM 898 O SER A 63 -6.813 -11.202 1.199 1.00 0.00 O ATOM 899 CB SER A 63 -5.745 -9.795 -0.973 1.00 0.00 C ATOM 900 OG SER A 63 -5.589 -11.062 -1.589 1.00 0.00 O ATOM 0 H SER A 63 -6.714 -7.541 -0.349 1.00 0.00 H new ATOM 0 HA SER A 63 -7.860 -10.073 -1.228 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.453 -9.010 -1.670 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.080 -9.721 -0.113 1.00 0.00 H new ATOM 0 HG SER A 63 -4.656 -11.178 -1.867 1.00 0.00 H new ATOM 906 N GLN A 64 -8.255 -9.535 1.653 1.00 0.00 N ATOM 907 CA GLN A 64 -8.546 -10.007 3.002 1.00 0.00 C ATOM 908 C GLN A 64 -9.475 -11.216 2.966 1.00 0.00 C ATOM 909 O GLN A 64 -10.473 -11.265 3.683 1.00 0.00 O ATOM 910 CB GLN A 64 -9.178 -8.888 3.831 1.00 0.00 C ATOM 911 CG GLN A 64 -8.163 -8.034 4.574 1.00 0.00 C ATOM 912 CD GLN A 64 -8.814 -7.054 5.530 1.00 0.00 C ATOM 913 OE1 GLN A 64 -8.999 -7.349 6.711 1.00 0.00 O ATOM 914 NE2 GLN A 64 -9.166 -5.878 5.023 1.00 0.00 N ATOM 0 H GLN A 64 -8.754 -8.686 1.386 1.00 0.00 H new ATOM 0 HA GLN A 64 -7.606 -10.307 3.466 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.767 -8.248 3.174 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -9.868 -9.326 4.552 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.486 -8.682 5.130 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.558 -7.485 3.852 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -8.994 -5.675 4.038 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -9.608 -5.178 5.618 1.00 0.00 H new ATOM 923 N GLU A 65 -9.138 -12.191 2.127 1.00 0.00 N ATOM 924 CA GLU A 65 -9.943 -13.399 1.997 1.00 0.00 C ATOM 925 C GLU A 65 -11.389 -13.055 1.653 1.00 0.00 C ATOM 926 O GLU A 65 -12.325 -13.596 2.243 1.00 0.00 O ATOM 927 CB GLU A 65 -9.895 -14.211 3.293 1.00 0.00 C ATOM 928 CG GLU A 65 -10.325 -15.659 3.121 1.00 0.00 C ATOM 929 CD GLU A 65 -10.086 -16.490 4.366 1.00 0.00 C ATOM 930 OE1 GLU A 65 -10.779 -16.257 5.378 1.00 0.00 O ATOM 931 OE2 GLU A 65 -9.206 -17.375 4.328 1.00 0.00 O ATOM 0 H GLU A 65 -8.313 -12.167 1.528 1.00 0.00 H new ATOM 0 HA GLU A 65 -9.527 -13.997 1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -8.880 -14.187 3.689 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.538 -13.735 4.034 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -11.384 -15.692 2.865 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -9.781 -16.099 2.285 1.00 0.00 H new ATOM 938 N SER A 66 -11.564 -12.152 0.693 1.00 0.00 N ATOM 939 CA SER A 66 -12.895 -11.732 0.272 1.00 0.00 C ATOM 940 C SER A 66 -13.729 -12.931 -0.170 1.00 0.00 C ATOM 941 O SER A 66 -13.210 -14.033 -0.340 1.00 0.00 O ATOM 942 CB SER A 66 -12.796 -10.717 -0.868 1.00 0.00 C ATOM 943 OG SER A 66 -12.549 -9.413 -0.370 1.00 0.00 O ATOM 0 H SER A 66 -10.800 -11.697 0.192 1.00 0.00 H new ATOM 0 HA SER A 66 -13.387 -11.263 1.124 1.00 0.00 H new ATOM 0 HB2 SER A 66 -11.996 -11.007 -1.549 1.00 0.00 H new ATOM 0 HB3 SER A 66 -13.722 -10.721 -1.444 1.00 0.00 H new ATOM 0 HG SER A 66 -11.632 -9.147 -0.591 1.00 0.00 H new ATOM 949 N GLY A 67 -15.026 -12.706 -0.355 1.00 0.00 N ATOM 950 CA GLY A 67 -15.912 -13.776 -0.776 1.00 0.00 C ATOM 951 C GLY A 67 -15.247 -14.731 -1.747 1.00 0.00 C ATOM 952 O GLY A 67 -14.797 -14.341 -2.825 1.00 0.00 O ATOM 0 H GLY A 67 -15.479 -11.802 -0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -16.249 -14.330 0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -16.799 -13.347 -1.243 1.00 0.00 H new ATOM 956 N PRO A 68 -15.176 -16.015 -1.365 1.00 0.00 N ATOM 957 CA PRO A 68 -14.562 -17.055 -2.196 1.00 0.00 C ATOM 958 C PRO A 68 -15.387 -17.368 -3.439 1.00 0.00 C ATOM 959 O PRO A 68 -16.446 -16.778 -3.657 1.00 0.00 O ATOM 960 CB PRO A 68 -14.514 -18.270 -1.265 1.00 0.00 C ATOM 961 CG PRO A 68 -15.613 -18.040 -0.286 1.00 0.00 C ATOM 962 CD PRO A 68 -15.692 -16.550 -0.094 1.00 0.00 C ATOM 0 HA PRO A 68 -13.586 -16.751 -2.574 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -14.663 -19.198 -1.817 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -13.548 -18.348 -0.765 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -16.557 -18.436 -0.659 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -15.407 -18.545 0.658 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -16.715 -16.223 0.094 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -15.091 -16.222 0.754 1.00 0.00 H new ATOM 970 N SER A 69 -14.897 -18.299 -4.250 1.00 0.00 N ATOM 971 CA SER A 69 -15.588 -18.688 -5.474 1.00 0.00 C ATOM 972 C SER A 69 -16.193 -17.470 -6.167 1.00 0.00 C ATOM 973 O SER A 69 -17.326 -17.513 -6.644 1.00 0.00 O ATOM 974 CB SER A 69 -16.685 -19.708 -5.163 1.00 0.00 C ATOM 975 OG SER A 69 -17.737 -19.116 -4.421 1.00 0.00 O ATOM 0 H SER A 69 -14.024 -18.799 -4.082 1.00 0.00 H new ATOM 0 HA SER A 69 -14.859 -19.142 -6.145 1.00 0.00 H new ATOM 0 HB2 SER A 69 -17.078 -20.119 -6.093 1.00 0.00 H new ATOM 0 HB3 SER A 69 -16.263 -20.541 -4.600 1.00 0.00 H new ATOM 0 HG SER A 69 -17.446 -18.245 -4.079 1.00 0.00 H new ATOM 981 N SER A 70 -15.427 -16.385 -6.217 1.00 0.00 N ATOM 982 CA SER A 70 -15.887 -15.153 -6.847 1.00 0.00 C ATOM 983 C SER A 70 -16.537 -15.444 -8.197 1.00 0.00 C ATOM 984 O SER A 70 -16.268 -16.470 -8.820 1.00 0.00 O ATOM 985 CB SER A 70 -14.719 -14.182 -7.030 1.00 0.00 C ATOM 986 OG SER A 70 -13.738 -14.721 -7.899 1.00 0.00 O ATOM 0 H SER A 70 -14.485 -16.334 -5.829 1.00 0.00 H new ATOM 0 HA SER A 70 -16.631 -14.696 -6.195 1.00 0.00 H new ATOM 0 HB2 SER A 70 -15.087 -13.238 -7.433 1.00 0.00 H new ATOM 0 HB3 SER A 70 -14.270 -13.962 -6.061 1.00 0.00 H new ATOM 0 HG SER A 70 -13.003 -14.080 -8.001 1.00 0.00 H new ATOM 992 N GLY A 71 -17.395 -14.531 -8.642 1.00 0.00 N ATOM 993 CA GLY A 71 -18.071 -14.706 -9.914 1.00 0.00 C ATOM 994 C GLY A 71 -17.102 -14.863 -11.069 1.00 0.00 C ATOM 995 O GLY A 71 -17.178 -14.091 -12.024 1.00 0.00 O ATOM 0 H GLY A 71 -17.634 -13.673 -8.144 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -18.715 -15.584 -9.862 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -18.717 -13.848 -10.100 1.00 0.00 H new TER 999 GLY A 71 HETATM 1000 ZN ZN A 201 2.515 4.830 3.179 1.00 0.00 ZN HETATM 1001 ZN ZN A 401 -7.274 -2.849 -3.134 1.00 0.00 ZN