USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 312 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -17:sc= 0.79 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -9:sc= 0.812 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 131:sc= -0.458 (180deg=-1.8!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -144:sc= -0.2 (180deg=-1.53!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.57 X(o=-1.6,f=-1.7) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 163:sc= -0.1 (180deg=-0.363) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.315 -6.775 16.910 1.00 0.00 N ATOM 2 CA GLY A 1 4.455 -7.742 15.837 1.00 0.00 C ATOM 3 C GLY A 1 4.348 -7.106 14.465 1.00 0.00 C ATOM 4 O GLY A 1 3.266 -7.050 13.882 1.00 0.00 O ATOM 0 H1 GLY A 1 4.396 -7.260 17.827 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.064 -6.058 16.831 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.385 -6.314 16.843 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.419 -8.243 15.927 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.686 -8.508 15.940 1.00 0.00 H new ATOM 8 N SER A 2 5.474 -6.623 13.949 1.00 0.00 N ATOM 9 CA SER A 2 5.501 -5.982 12.639 1.00 0.00 C ATOM 10 C SER A 2 6.918 -5.961 12.074 1.00 0.00 C ATOM 11 O SER A 2 7.768 -5.194 12.527 1.00 0.00 O ATOM 12 CB SER A 2 4.957 -4.556 12.735 1.00 0.00 C ATOM 13 OG SER A 2 3.631 -4.548 13.235 1.00 0.00 O ATOM 0 H SER A 2 6.379 -6.663 14.418 1.00 0.00 H new ATOM 0 HA SER A 2 4.868 -6.560 11.965 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.598 -3.962 13.386 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.981 -4.087 11.751 1.00 0.00 H new ATOM 0 HG SER A 2 3.245 -5.445 13.153 1.00 0.00 H new ATOM 19 N SER A 3 7.165 -6.811 11.082 1.00 0.00 N ATOM 20 CA SER A 3 8.480 -6.893 10.456 1.00 0.00 C ATOM 21 C SER A 3 8.564 -5.972 9.243 1.00 0.00 C ATOM 22 O SER A 3 7.604 -5.836 8.486 1.00 0.00 O ATOM 23 CB SER A 3 8.779 -8.334 10.038 1.00 0.00 C ATOM 24 OG SER A 3 7.942 -8.739 8.969 1.00 0.00 O ATOM 0 H SER A 3 6.473 -7.452 10.695 1.00 0.00 H new ATOM 0 HA SER A 3 9.223 -6.571 11.186 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.824 -8.420 9.739 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.635 -9.000 10.889 1.00 0.00 H new ATOM 0 HG SER A 3 8.154 -9.663 8.719 1.00 0.00 H new ATOM 30 N GLY A 4 9.720 -5.339 9.067 1.00 0.00 N ATOM 31 CA GLY A 4 9.909 -4.438 7.945 1.00 0.00 C ATOM 32 C GLY A 4 11.348 -4.397 7.471 1.00 0.00 C ATOM 33 O GLY A 4 11.943 -3.324 7.363 1.00 0.00 O ATOM 0 H GLY A 4 10.529 -5.434 9.681 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.267 -4.749 7.121 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.595 -3.434 8.232 1.00 0.00 H new ATOM 37 N SER A 5 11.910 -5.567 7.187 1.00 0.00 N ATOM 38 CA SER A 5 13.291 -5.661 6.727 1.00 0.00 C ATOM 39 C SER A 5 13.522 -6.963 5.967 1.00 0.00 C ATOM 40 O SER A 5 13.190 -8.045 6.451 1.00 0.00 O ATOM 41 CB SER A 5 14.253 -5.571 7.913 1.00 0.00 C ATOM 42 OG SER A 5 14.116 -4.333 8.588 1.00 0.00 O ATOM 0 H SER A 5 11.430 -6.464 7.267 1.00 0.00 H new ATOM 0 HA SER A 5 13.481 -4.827 6.051 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.059 -6.390 8.606 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.279 -5.686 7.563 1.00 0.00 H new ATOM 0 HG SER A 5 13.534 -3.740 8.069 1.00 0.00 H new ATOM 48 N SER A 6 14.095 -6.850 4.773 1.00 0.00 N ATOM 49 CA SER A 6 14.369 -8.017 3.942 1.00 0.00 C ATOM 50 C SER A 6 15.798 -7.981 3.409 1.00 0.00 C ATOM 51 O SER A 6 16.466 -6.949 3.460 1.00 0.00 O ATOM 52 CB SER A 6 13.379 -8.084 2.777 1.00 0.00 C ATOM 53 OG SER A 6 13.406 -9.358 2.157 1.00 0.00 O ATOM 0 H SER A 6 14.379 -5.962 4.359 1.00 0.00 H new ATOM 0 HA SER A 6 14.253 -8.908 4.560 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.372 -7.873 3.139 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.622 -7.314 2.044 1.00 0.00 H new ATOM 0 HG SER A 6 12.764 -9.375 1.417 1.00 0.00 H new ATOM 59 N GLY A 7 16.260 -9.118 2.896 1.00 0.00 N ATOM 60 CA GLY A 7 17.607 -9.196 2.361 1.00 0.00 C ATOM 61 C GLY A 7 17.642 -9.030 0.855 1.00 0.00 C ATOM 62 O GLY A 7 18.528 -8.364 0.318 1.00 0.00 O ATOM 0 H GLY A 7 15.726 -9.985 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.224 -8.425 2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.046 -10.157 2.628 1.00 0.00 H new ATOM 66 N SER A 8 16.678 -9.637 0.171 1.00 0.00 N ATOM 67 CA SER A 8 16.606 -9.557 -1.283 1.00 0.00 C ATOM 68 C SER A 8 17.068 -8.190 -1.776 1.00 0.00 C ATOM 69 O SER A 8 18.009 -8.086 -2.562 1.00 0.00 O ATOM 70 CB SER A 8 15.177 -9.827 -1.760 1.00 0.00 C ATOM 71 OG SER A 8 15.108 -9.857 -3.175 1.00 0.00 O ATOM 0 H SER A 8 15.936 -10.190 0.600 1.00 0.00 H new ATOM 0 HA SER A 8 17.270 -10.316 -1.697 1.00 0.00 H new ATOM 0 HB2 SER A 8 14.829 -10.778 -1.356 1.00 0.00 H new ATOM 0 HB3 SER A 8 14.510 -9.054 -1.377 1.00 0.00 H new ATOM 0 HG SER A 8 14.185 -10.033 -3.454 1.00 0.00 H new ATOM 77 N GLY A 9 16.399 -7.141 -1.307 1.00 0.00 N ATOM 78 CA GLY A 9 16.755 -5.793 -1.710 1.00 0.00 C ATOM 79 C GLY A 9 16.309 -4.750 -0.705 1.00 0.00 C ATOM 80 O GLY A 9 15.144 -4.355 -0.686 1.00 0.00 O ATOM 0 H GLY A 9 15.617 -7.201 -0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 9 17.835 -5.729 -1.840 1.00 0.00 H new ATOM 0 HA3 GLY A 9 16.304 -5.576 -2.678 1.00 0.00 H new ATOM 84 N GLU A 10 17.238 -4.304 0.135 1.00 0.00 N ATOM 85 CA GLU A 10 16.933 -3.303 1.150 1.00 0.00 C ATOM 86 C GLU A 10 16.748 -1.926 0.518 1.00 0.00 C ATOM 87 O GLU A 10 17.720 -1.253 0.176 1.00 0.00 O ATOM 88 CB GLU A 10 18.047 -3.250 2.197 1.00 0.00 C ATOM 89 CG GLU A 10 18.020 -4.413 3.175 1.00 0.00 C ATOM 90 CD GLU A 10 18.774 -4.115 4.456 1.00 0.00 C ATOM 91 OE1 GLU A 10 18.412 -3.139 5.145 1.00 0.00 O ATOM 92 OE2 GLU A 10 19.726 -4.860 4.770 1.00 0.00 O ATOM 0 H GLU A 10 18.208 -4.620 0.132 1.00 0.00 H new ATOM 0 HA GLU A 10 16.000 -3.589 1.637 1.00 0.00 H new ATOM 0 HB2 GLU A 10 19.011 -3.236 1.689 1.00 0.00 H new ATOM 0 HB3 GLU A 10 17.967 -2.316 2.754 1.00 0.00 H new ATOM 0 HG2 GLU A 10 16.985 -4.657 3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 10 18.453 -5.293 2.699 1.00 0.00 H new ATOM 99 N ARG A 11 15.493 -1.516 0.365 1.00 0.00 N ATOM 100 CA ARG A 11 15.180 -0.221 -0.228 1.00 0.00 C ATOM 101 C ARG A 11 15.518 0.914 0.734 1.00 0.00 C ATOM 102 O ARG A 11 15.554 0.738 1.953 1.00 0.00 O ATOM 103 CB ARG A 11 13.700 -0.156 -0.610 1.00 0.00 C ATOM 104 CG ARG A 11 13.336 -1.043 -1.789 1.00 0.00 C ATOM 105 CD ARG A 11 13.892 -0.492 -3.093 1.00 0.00 C ATOM 106 NE ARG A 11 13.906 -1.499 -4.151 1.00 0.00 N ATOM 107 CZ ARG A 11 14.726 -1.455 -5.195 1.00 0.00 C ATOM 108 NH1 ARG A 11 15.593 -0.461 -5.321 1.00 0.00 N ATOM 109 NH2 ARG A 11 14.679 -2.409 -6.117 1.00 0.00 N ATOM 0 H ARG A 11 14.677 -2.061 0.643 1.00 0.00 H new ATOM 0 HA ARG A 11 15.786 -0.105 -1.126 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.098 -0.446 0.251 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.440 0.875 -0.848 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.723 -2.048 -1.623 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.252 -1.127 -1.861 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.292 0.360 -3.412 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.905 -0.125 -2.929 1.00 0.00 H new ATOM 0 HE ARG A 11 13.251 -2.278 -4.085 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.632 0.274 -4.615 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.221 -0.431 -6.124 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.013 -3.176 -6.024 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.309 -2.375 -6.919 1.00 0.00 H new ATOM 123 N PRO A 12 15.774 2.106 0.177 1.00 0.00 N ATOM 124 CA PRO A 12 16.114 3.293 0.967 1.00 0.00 C ATOM 125 C PRO A 12 14.928 3.814 1.772 1.00 0.00 C ATOM 126 O PRO A 12 15.042 4.069 2.971 1.00 0.00 O ATOM 127 CB PRO A 12 16.533 4.317 -0.091 1.00 0.00 C ATOM 128 CG PRO A 12 15.826 3.889 -1.331 1.00 0.00 C ATOM 129 CD PRO A 12 15.750 2.389 -1.268 1.00 0.00 C ATOM 0 HA PRO A 12 16.888 3.082 1.705 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.246 5.327 0.200 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.614 4.321 -0.232 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.830 4.328 -1.383 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.366 4.215 -2.220 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.840 2.013 -1.736 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.590 1.922 -1.783 1.00 0.00 H new ATOM 137 N PHE A 13 13.789 3.968 1.105 1.00 0.00 N ATOM 138 CA PHE A 13 12.581 4.459 1.758 1.00 0.00 C ATOM 139 C PHE A 13 11.611 3.315 2.038 1.00 0.00 C ATOM 140 O PHE A 13 11.820 2.185 1.595 1.00 0.00 O ATOM 141 CB PHE A 13 11.900 5.519 0.889 1.00 0.00 C ATOM 142 CG PHE A 13 12.679 6.799 0.785 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.909 6.827 0.148 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.181 7.974 1.325 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.628 8.004 0.050 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.895 9.153 1.230 1.00 0.00 C ATOM 147 CZ PHE A 13 14.121 9.168 0.593 1.00 0.00 C ATOM 0 H PHE A 13 13.677 3.760 0.113 1.00 0.00 H new ATOM 0 HA PHE A 13 12.869 4.909 2.708 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.747 5.114 -0.111 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.914 5.735 1.300 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.311 5.919 -0.277 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.224 7.968 1.826 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.585 8.013 -0.451 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.495 10.062 1.653 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.682 10.088 0.520 1.00 0.00 H new ATOM 157 N LYS A 14 10.549 3.615 2.777 1.00 0.00 N ATOM 158 CA LYS A 14 9.545 2.614 3.117 1.00 0.00 C ATOM 159 C LYS A 14 8.208 3.273 3.442 1.00 0.00 C ATOM 160 O LYS A 14 8.164 4.383 3.975 1.00 0.00 O ATOM 161 CB LYS A 14 10.014 1.775 4.307 1.00 0.00 C ATOM 162 CG LYS A 14 9.336 0.419 4.400 1.00 0.00 C ATOM 163 CD LYS A 14 8.077 0.482 5.248 1.00 0.00 C ATOM 164 CE LYS A 14 8.402 0.452 6.734 1.00 0.00 C ATOM 165 NZ LYS A 14 8.522 1.823 7.303 1.00 0.00 N ATOM 0 H LYS A 14 10.361 4.545 3.153 1.00 0.00 H new ATOM 0 HA LYS A 14 9.409 1.964 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.092 1.629 4.235 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.828 2.329 5.227 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.085 0.068 3.399 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.028 -0.306 4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.525 1.392 5.014 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.428 -0.358 5.000 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.623 -0.095 7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.335 -0.089 6.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.954 1.889 8.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.519 2.021 7.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.177 2.518 6.610 1.00 0.00 H new ATOM 179 N CYS A 15 7.119 2.583 3.121 1.00 0.00 N ATOM 180 CA CYS A 15 5.781 3.100 3.379 1.00 0.00 C ATOM 181 C CYS A 15 5.271 2.632 4.739 1.00 0.00 C ATOM 182 O CYS A 15 5.361 1.453 5.076 1.00 0.00 O ATOM 183 CB CYS A 15 4.817 2.651 2.279 1.00 0.00 C ATOM 184 SG CYS A 15 3.068 3.023 2.626 1.00 0.00 S ATOM 0 H CYS A 15 7.137 1.663 2.681 1.00 0.00 H new ATOM 0 HA CYS A 15 5.834 4.189 3.384 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.101 3.132 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.926 1.577 2.131 1.00 0.00 H new ATOM 189 N ASN A 16 4.734 3.567 5.517 1.00 0.00 N ATOM 190 CA ASN A 16 4.209 3.252 6.841 1.00 0.00 C ATOM 191 C ASN A 16 2.751 2.811 6.757 1.00 0.00 C ATOM 192 O ASN A 16 2.234 2.171 7.671 1.00 0.00 O ATOM 193 CB ASN A 16 4.335 4.466 7.764 1.00 0.00 C ATOM 194 CG ASN A 16 5.779 4.811 8.072 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.370 5.682 7.434 1.00 0.00 O ATOM 196 ND2 ASN A 16 6.354 4.128 9.055 1.00 0.00 N ATOM 0 H ASN A 16 4.651 4.549 5.253 1.00 0.00 H new ATOM 0 HA ASN A 16 4.795 2.430 7.251 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.851 5.324 7.299 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.805 4.267 8.696 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.324 4.317 9.308 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.826 3.414 9.557 1.00 0.00 H new ATOM 203 N GLU A 17 2.096 3.158 5.654 1.00 0.00 N ATOM 204 CA GLU A 17 0.698 2.798 5.451 1.00 0.00 C ATOM 205 C GLU A 17 0.531 1.282 5.378 1.00 0.00 C ATOM 206 O GLU A 17 -0.242 0.694 6.134 1.00 0.00 O ATOM 207 CB GLU A 17 0.162 3.443 4.172 1.00 0.00 C ATOM 208 CG GLU A 17 0.489 4.922 4.053 1.00 0.00 C ATOM 209 CD GLU A 17 -0.443 5.793 4.873 1.00 0.00 C ATOM 210 OE1 GLU A 17 -0.876 5.343 5.954 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.738 6.924 4.434 1.00 0.00 O ATOM 0 H GLU A 17 2.511 3.688 4.887 1.00 0.00 H new ATOM 0 HA GLU A 17 0.127 3.169 6.303 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.574 2.918 3.310 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.920 3.315 4.136 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.516 5.090 4.376 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.432 5.220 3.006 1.00 0.00 H new ATOM 218 N CYS A 18 1.263 0.656 4.462 1.00 0.00 N ATOM 219 CA CYS A 18 1.197 -0.789 4.287 1.00 0.00 C ATOM 220 C CYS A 18 2.568 -1.426 4.499 1.00 0.00 C ATOM 221 O CYS A 18 2.693 -2.444 5.178 1.00 0.00 O ATOM 222 CB CYS A 18 0.673 -1.132 2.891 1.00 0.00 C ATOM 223 SG CYS A 18 1.765 -0.595 1.535 1.00 0.00 S ATOM 0 H CYS A 18 1.909 1.128 3.829 1.00 0.00 H new ATOM 0 HA CYS A 18 0.511 -1.189 5.033 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.530 -2.210 2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.306 -0.672 2.759 1.00 0.00 H new ATOM 228 N GLY A 19 3.594 -0.817 3.912 1.00 0.00 N ATOM 229 CA GLY A 19 4.942 -1.337 4.048 1.00 0.00 C ATOM 230 C GLY A 19 5.655 -1.454 2.716 1.00 0.00 C ATOM 231 O GLY A 19 6.651 -2.168 2.597 1.00 0.00 O ATOM 0 H GLY A 19 3.516 0.027 3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.515 -0.685 4.707 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.904 -2.317 4.524 1.00 0.00 H new ATOM 235 N LYS A 20 5.144 -0.753 1.710 1.00 0.00 N ATOM 236 CA LYS A 20 5.738 -0.780 0.378 1.00 0.00 C ATOM 237 C LYS A 20 7.130 -0.155 0.390 1.00 0.00 C ATOM 238 O LYS A 20 7.466 0.616 1.287 1.00 0.00 O ATOM 239 CB LYS A 20 4.843 -0.039 -0.617 1.00 0.00 C ATOM 240 CG LYS A 20 5.331 -0.123 -2.053 1.00 0.00 C ATOM 241 CD LYS A 20 5.187 -1.529 -2.611 1.00 0.00 C ATOM 242 CE LYS A 20 3.794 -1.766 -3.173 1.00 0.00 C ATOM 243 NZ LYS A 20 2.847 -2.240 -2.126 1.00 0.00 N ATOM 0 H LYS A 20 4.319 -0.159 1.791 1.00 0.00 H new ATOM 0 HA LYS A 20 5.829 -1.821 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.834 -0.448 -0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.779 1.009 -0.325 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.766 0.574 -2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.376 0.183 -2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.928 -1.688 -3.394 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.392 -2.256 -1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.417 -0.842 -3.612 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.846 -2.502 -3.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.187 -2.928 -2.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.379 -2.692 -1.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.312 -1.431 -1.750 1.00 0.00 H new ATOM 257 N GLY A 21 7.934 -0.492 -0.614 1.00 0.00 N ATOM 258 CA GLY A 21 9.278 0.047 -0.700 1.00 0.00 C ATOM 259 C GLY A 21 9.632 0.500 -2.103 1.00 0.00 C ATOM 260 O GLY A 21 9.269 -0.150 -3.083 1.00 0.00 O ATOM 0 H GLY A 21 7.678 -1.128 -1.369 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.373 0.889 -0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.991 -0.710 -0.375 1.00 0.00 H new ATOM 264 N PHE A 22 10.342 1.619 -2.200 1.00 0.00 N ATOM 265 CA PHE A 22 10.743 2.161 -3.493 1.00 0.00 C ATOM 266 C PHE A 22 12.204 2.601 -3.469 1.00 0.00 C ATOM 267 O PHE A 22 12.782 2.814 -2.404 1.00 0.00 O ATOM 268 CB PHE A 22 9.849 3.343 -3.874 1.00 0.00 C ATOM 269 CG PHE A 22 8.385 3.006 -3.893 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.697 2.785 -2.711 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.698 2.910 -5.092 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.350 2.474 -2.725 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.351 2.599 -5.113 1.00 0.00 C ATOM 274 CZ PHE A 22 5.676 2.383 -3.928 1.00 0.00 C ATOM 0 H PHE A 22 10.652 2.168 -1.398 1.00 0.00 H new ATOM 0 HA PHE A 22 10.631 1.374 -4.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.017 4.157 -3.169 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.142 3.708 -4.858 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.219 2.856 -1.768 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.221 3.080 -6.022 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.825 2.302 -1.797 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.828 2.525 -6.055 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.623 2.143 -3.941 1.00 0.00 H new ATOM 284 N GLY A 23 12.795 2.734 -4.653 1.00 0.00 N ATOM 285 CA GLY A 23 14.183 3.146 -4.746 1.00 0.00 C ATOM 286 C GLY A 23 14.357 4.641 -4.565 1.00 0.00 C ATOM 287 O GLY A 23 15.272 5.087 -3.873 1.00 0.00 O ATOM 0 H GLY A 23 12.337 2.564 -5.549 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.766 2.621 -3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.582 2.852 -5.717 1.00 0.00 H new ATOM 291 N ARG A 24 13.478 5.417 -5.191 1.00 0.00 N ATOM 292 CA ARG A 24 13.541 6.871 -5.098 1.00 0.00 C ATOM 293 C ARG A 24 12.451 7.404 -4.173 1.00 0.00 C ATOM 294 O ARG A 24 11.410 6.771 -3.994 1.00 0.00 O ATOM 295 CB ARG A 24 13.399 7.499 -6.486 1.00 0.00 C ATOM 296 CG ARG A 24 14.578 7.220 -7.404 1.00 0.00 C ATOM 297 CD ARG A 24 14.385 7.862 -8.769 1.00 0.00 C ATOM 298 NE ARG A 24 15.657 8.228 -9.386 1.00 0.00 N ATOM 299 CZ ARG A 24 15.754 8.905 -10.524 1.00 0.00 C ATOM 300 NH1 ARG A 24 14.659 9.289 -11.166 1.00 0.00 N ATOM 301 NH2 ARG A 24 16.947 9.201 -11.023 1.00 0.00 N ATOM 0 H ARG A 24 12.714 5.064 -5.768 1.00 0.00 H new ATOM 0 HA ARG A 24 14.511 7.142 -4.682 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.489 7.124 -6.954 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.281 8.577 -6.377 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.493 7.599 -6.949 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.703 6.144 -7.521 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.851 7.172 -9.422 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.763 8.751 -8.667 1.00 0.00 H new ATOM 0 HE ARG A 24 16.518 7.948 -8.917 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.740 9.064 -10.786 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.736 9.809 -12.040 1.00 0.00 H new ATOM 0 HH21 ARG A 24 17.792 8.908 -10.532 1.00 0.00 H new ATOM 0 HH22 ARG A 24 17.019 9.721 -11.897 1.00 0.00 H new ATOM 315 N ARG A 25 12.697 8.571 -3.587 1.00 0.00 N ATOM 316 CA ARG A 25 11.738 9.188 -2.680 1.00 0.00 C ATOM 317 C ARG A 25 10.437 9.517 -3.405 1.00 0.00 C ATOM 318 O ARG A 25 9.378 8.981 -3.077 1.00 0.00 O ATOM 319 CB ARG A 25 12.328 10.460 -2.067 1.00 0.00 C ATOM 320 CG ARG A 25 11.286 11.513 -1.728 1.00 0.00 C ATOM 321 CD ARG A 25 10.182 10.942 -0.851 1.00 0.00 C ATOM 322 NE ARG A 25 9.599 11.956 0.023 1.00 0.00 N ATOM 323 CZ ARG A 25 8.804 12.929 -0.408 1.00 0.00 C ATOM 324 NH1 ARG A 25 8.499 13.020 -1.695 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.312 13.814 0.450 1.00 0.00 N ATOM 0 H ARG A 25 13.553 9.108 -3.725 1.00 0.00 H new ATOM 0 HA ARG A 25 11.520 8.476 -1.884 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.874 10.197 -1.161 1.00 0.00 H new ATOM 0 HB3 ARG A 25 13.051 10.887 -2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.764 12.348 -1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.854 11.908 -2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.402 10.515 -1.482 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.583 10.129 -0.246 1.00 0.00 H new ATOM 0 HE ARG A 25 9.814 11.915 1.019 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.875 12.342 -2.357 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.888 13.768 -2.023 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.544 13.747 1.441 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.702 14.561 0.118 1.00 0.00 H new ATOM 339 N SER A 26 10.523 10.402 -4.393 1.00 0.00 N ATOM 340 CA SER A 26 9.352 10.806 -5.163 1.00 0.00 C ATOM 341 C SER A 26 8.584 9.587 -5.663 1.00 0.00 C ATOM 342 O SER A 26 7.365 9.633 -5.832 1.00 0.00 O ATOM 343 CB SER A 26 9.771 11.680 -6.347 1.00 0.00 C ATOM 344 OG SER A 26 8.754 11.725 -7.332 1.00 0.00 O ATOM 0 H SER A 26 11.392 10.853 -4.679 1.00 0.00 H new ATOM 0 HA SER A 26 8.698 11.382 -4.508 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.989 12.690 -5.999 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.689 11.289 -6.785 1.00 0.00 H new ATOM 0 HG SER A 26 9.045 12.291 -8.077 1.00 0.00 H new ATOM 350 N HIS A 27 9.306 8.496 -5.898 1.00 0.00 N ATOM 351 CA HIS A 27 8.693 7.262 -6.379 1.00 0.00 C ATOM 352 C HIS A 27 7.717 6.704 -5.348 1.00 0.00 C ATOM 353 O HIS A 27 6.674 6.151 -5.701 1.00 0.00 O ATOM 354 CB HIS A 27 9.769 6.223 -6.695 1.00 0.00 C ATOM 355 CG HIS A 27 10.385 6.393 -8.050 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.875 5.338 -8.791 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.588 7.502 -8.798 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.354 5.792 -9.936 1.00 0.00 C ATOM 359 NE2 HIS A 27 11.192 7.102 -9.965 1.00 0.00 N ATOM 0 H HIS A 27 10.316 8.441 -5.763 1.00 0.00 H new ATOM 0 HA HIS A 27 8.141 7.490 -7.291 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.552 6.281 -5.939 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.332 5.227 -6.626 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.324 8.514 -8.528 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.802 5.193 -10.715 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.470 7.717 -10.730 1.00 0.00 H new ATOM 367 N LEU A 28 8.061 6.851 -4.074 1.00 0.00 N ATOM 368 CA LEU A 28 7.216 6.360 -2.991 1.00 0.00 C ATOM 369 C LEU A 28 6.138 7.380 -2.637 1.00 0.00 C ATOM 370 O LEU A 28 4.966 7.033 -2.492 1.00 0.00 O ATOM 371 CB LEU A 28 8.064 6.048 -1.757 1.00 0.00 C ATOM 372 CG LEU A 28 7.336 6.096 -0.413 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.534 4.822 -0.195 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.326 6.305 0.723 1.00 0.00 C ATOM 0 H LEU A 28 8.920 7.307 -3.765 1.00 0.00 H new ATOM 0 HA LEU A 28 6.728 5.446 -3.329 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.495 5.054 -1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.894 6.754 -1.723 1.00 0.00 H new ATOM 0 HG LEU A 28 6.645 6.939 -0.426 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.023 4.874 0.766 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.798 4.714 -0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.206 3.963 -0.203 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.790 6.337 1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.042 5.483 0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.857 7.245 0.575 1.00 0.00 H new ATOM 386 N ALA A 29 6.542 8.638 -2.502 1.00 0.00 N ATOM 387 CA ALA A 29 5.611 9.709 -2.170 1.00 0.00 C ATOM 388 C ALA A 29 4.266 9.500 -2.858 1.00 0.00 C ATOM 389 O ALA A 29 3.212 9.697 -2.256 1.00 0.00 O ATOM 390 CB ALA A 29 6.199 11.058 -2.554 1.00 0.00 C ATOM 0 H ALA A 29 7.509 8.941 -2.618 1.00 0.00 H new ATOM 0 HA ALA A 29 5.445 9.692 -1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.493 11.848 -2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.131 11.216 -2.011 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.395 11.077 -3.626 1.00 0.00 H new ATOM 396 N GLY A 30 4.311 9.100 -4.126 1.00 0.00 N ATOM 397 CA GLY A 30 3.090 8.872 -4.875 1.00 0.00 C ATOM 398 C GLY A 30 2.326 7.658 -4.384 1.00 0.00 C ATOM 399 O GLY A 30 1.095 7.650 -4.380 1.00 0.00 O ATOM 0 H GLY A 30 5.171 8.930 -4.647 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.452 9.753 -4.801 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.333 8.742 -5.930 1.00 0.00 H new ATOM 403 N HIS A 31 3.057 6.628 -3.970 1.00 0.00 N ATOM 404 CA HIS A 31 2.441 5.402 -3.475 1.00 0.00 C ATOM 405 C HIS A 31 1.531 5.694 -2.286 1.00 0.00 C ATOM 406 O HIS A 31 0.628 4.915 -1.976 1.00 0.00 O ATOM 407 CB HIS A 31 3.516 4.392 -3.074 1.00 0.00 C ATOM 408 CG HIS A 31 2.973 3.189 -2.366 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.379 2.133 -3.024 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.937 2.878 -1.049 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.000 1.224 -2.142 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.328 1.652 -0.936 1.00 0.00 N ATOM 0 H HIS A 31 4.077 6.618 -3.967 1.00 0.00 H new ATOM 0 HA HIS A 31 1.837 4.978 -4.277 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.049 4.068 -3.967 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.244 4.885 -2.430 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.252 2.064 -4.034 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.317 3.482 -0.238 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.506 0.291 -2.369 1.00 0.00 H new ATOM 420 N LEU A 32 1.774 6.819 -1.622 1.00 0.00 N ATOM 421 CA LEU A 32 0.977 7.213 -0.466 1.00 0.00 C ATOM 422 C LEU A 32 -0.219 8.058 -0.892 1.00 0.00 C ATOM 423 O LEU A 32 -1.275 8.021 -0.259 1.00 0.00 O ATOM 424 CB LEU A 32 1.837 7.992 0.530 1.00 0.00 C ATOM 425 CG LEU A 32 3.044 7.246 1.102 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.776 5.750 1.145 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.291 7.543 0.282 1.00 0.00 C ATOM 0 H LEU A 32 2.517 7.474 -1.865 1.00 0.00 H new ATOM 0 HA LEU A 32 0.606 6.307 0.014 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.194 8.898 0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.203 8.306 1.359 1.00 0.00 H new ATOM 0 HG LEU A 32 3.212 7.593 2.122 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.646 5.236 1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.908 5.554 1.775 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.582 5.386 0.136 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.140 7.004 0.703 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.133 7.224 -0.748 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.494 8.614 0.303 1.00 0.00 H new ATOM 439 N ARG A 33 -0.047 8.817 -1.969 1.00 0.00 N ATOM 440 CA ARG A 33 -1.113 9.671 -2.480 1.00 0.00 C ATOM 441 C ARG A 33 -2.424 8.899 -2.586 1.00 0.00 C ATOM 442 O ARG A 33 -3.500 9.442 -2.330 1.00 0.00 O ATOM 443 CB ARG A 33 -0.729 10.237 -3.848 1.00 0.00 C ATOM 444 CG ARG A 33 0.029 11.552 -3.773 1.00 0.00 C ATOM 445 CD ARG A 33 0.031 12.272 -5.113 1.00 0.00 C ATOM 446 NE ARG A 33 -1.121 13.157 -5.260 1.00 0.00 N ATOM 447 CZ ARG A 33 -1.190 14.369 -4.720 1.00 0.00 C ATOM 448 NH1 ARG A 33 -0.180 14.837 -4.001 1.00 0.00 N ATOM 449 NH2 ARG A 33 -2.273 15.115 -4.899 1.00 0.00 N ATOM 0 H ARG A 33 0.820 8.858 -2.505 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.253 10.495 -1.780 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.118 9.505 -4.376 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.634 10.382 -4.438 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.424 12.192 -3.016 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.056 11.364 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.949 12.852 -5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.030 11.538 -5.919 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.916 12.827 -5.807 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.654 14.266 -3.861 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.236 15.768 -3.588 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.053 14.758 -5.451 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.326 16.045 -4.484 1.00 0.00 H new ATOM 463 N LEU A 34 -2.328 7.629 -2.966 1.00 0.00 N ATOM 464 CA LEU A 34 -3.507 6.781 -3.107 1.00 0.00 C ATOM 465 C LEU A 34 -4.035 6.352 -1.742 1.00 0.00 C ATOM 466 O LEU A 34 -5.236 6.139 -1.568 1.00 0.00 O ATOM 467 CB LEU A 34 -3.174 5.548 -3.949 1.00 0.00 C ATOM 468 CG LEU A 34 -2.020 4.682 -3.444 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.489 3.769 -2.321 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.426 3.867 -4.583 1.00 0.00 C ATOM 0 H LEU A 34 -1.446 7.164 -3.182 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.282 7.359 -3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.067 4.926 -4.015 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.939 5.877 -4.961 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.244 5.339 -3.051 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.654 3.160 -1.974 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.866 4.372 -1.495 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.284 3.120 -2.688 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.606 3.257 -4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.194 3.220 -5.007 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.052 4.539 -5.355 1.00 0.00 H new ATOM 482 N HIS A 35 -3.131 6.229 -0.775 1.00 0.00 N ATOM 483 CA HIS A 35 -3.507 5.828 0.576 1.00 0.00 C ATOM 484 C HIS A 35 -4.413 6.873 1.220 1.00 0.00 C ATOM 485 O HIS A 35 -5.106 6.590 2.198 1.00 0.00 O ATOM 486 CB HIS A 35 -2.259 5.620 1.434 1.00 0.00 C ATOM 487 CG HIS A 35 -1.728 4.220 1.389 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.450 3.127 1.821 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.539 3.738 0.958 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.727 2.033 1.659 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.563 2.376 1.136 1.00 0.00 N ATOM 0 H HIS A 35 -2.134 6.401 -0.902 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.055 4.888 0.511 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.480 6.306 1.101 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.491 5.879 2.467 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.394 3.158 2.205 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.277 4.316 0.550 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.035 1.029 1.911 1.00 0.00 H new ATOM 499 N SER A 36 -4.402 8.081 0.667 1.00 0.00 N ATOM 500 CA SER A 36 -5.220 9.170 1.191 1.00 0.00 C ATOM 501 C SER A 36 -6.545 9.263 0.441 1.00 0.00 C ATOM 502 O SER A 36 -7.605 9.416 1.048 1.00 0.00 O ATOM 503 CB SER A 36 -4.467 10.497 1.086 1.00 0.00 C ATOM 504 OG SER A 36 -5.298 11.585 1.452 1.00 0.00 O ATOM 0 H SER A 36 -3.836 8.331 -0.144 1.00 0.00 H new ATOM 0 HA SER A 36 -5.430 8.962 2.240 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.589 10.473 1.732 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.109 10.636 0.066 1.00 0.00 H new ATOM 0 HG SER A 36 -4.793 12.422 1.378 1.00 0.00 H new ATOM 510 N ARG A 37 -6.477 9.169 -0.883 1.00 0.00 N ATOM 511 CA ARG A 37 -7.670 9.244 -1.717 1.00 0.00 C ATOM 512 C ARG A 37 -8.870 8.625 -1.006 1.00 0.00 C ATOM 513 O ARG A 37 -8.756 7.573 -0.378 1.00 0.00 O ATOM 514 CB ARG A 37 -7.432 8.533 -3.051 1.00 0.00 C ATOM 515 CG ARG A 37 -7.854 7.073 -3.046 1.00 0.00 C ATOM 516 CD ARG A 37 -7.667 6.435 -4.414 1.00 0.00 C ATOM 517 NE ARG A 37 -8.632 6.937 -5.388 1.00 0.00 N ATOM 518 CZ ARG A 37 -9.936 6.694 -5.324 1.00 0.00 C ATOM 519 NH1 ARG A 37 -10.429 5.960 -4.336 1.00 0.00 N ATOM 520 NH2 ARG A 37 -10.750 7.186 -6.248 1.00 0.00 N ATOM 0 H ARG A 37 -5.608 9.041 -1.401 1.00 0.00 H new ATOM 0 HA ARG A 37 -7.884 10.296 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -7.978 9.058 -3.835 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.373 8.596 -3.303 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.270 6.527 -2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.899 6.996 -2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.656 6.632 -4.771 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.769 5.353 -4.327 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.285 7.506 -6.160 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.806 5.581 -3.623 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.431 5.775 -4.289 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -10.375 7.752 -7.009 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.751 6.999 -6.198 1.00 0.00 H new ATOM 534 N GLU A 38 -10.018 9.287 -1.110 1.00 0.00 N ATOM 535 CA GLU A 38 -11.239 8.802 -0.475 1.00 0.00 C ATOM 536 C GLU A 38 -11.011 8.539 1.011 1.00 0.00 C ATOM 537 O GLU A 38 -11.506 7.556 1.562 1.00 0.00 O ATOM 538 CB GLU A 38 -11.724 7.524 -1.162 1.00 0.00 C ATOM 539 CG GLU A 38 -13.231 7.336 -1.103 1.00 0.00 C ATOM 540 CD GLU A 38 -13.682 6.643 0.168 1.00 0.00 C ATOM 541 OE1 GLU A 38 -13.485 5.415 0.278 1.00 0.00 O ATOM 542 OE2 GLU A 38 -14.234 7.330 1.054 1.00 0.00 O ATOM 0 H GLU A 38 -10.129 10.159 -1.627 1.00 0.00 H new ATOM 0 HA GLU A 38 -12.003 9.573 -0.577 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -11.409 7.540 -2.205 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -11.241 6.665 -0.696 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -13.718 8.309 -1.175 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -13.555 6.753 -1.965 1.00 0.00 H new ATOM 549 N LYS A 39 -10.259 9.426 1.654 1.00 0.00 N ATOM 550 CA LYS A 39 -9.965 9.292 3.076 1.00 0.00 C ATOM 551 C LYS A 39 -11.245 9.348 3.904 1.00 0.00 C ATOM 552 O LYS A 39 -12.197 10.042 3.546 1.00 0.00 O ATOM 553 CB LYS A 39 -9.006 10.396 3.526 1.00 0.00 C ATOM 554 CG LYS A 39 -8.140 10.005 4.710 1.00 0.00 C ATOM 555 CD LYS A 39 -7.118 11.082 5.035 1.00 0.00 C ATOM 556 CE LYS A 39 -7.760 12.259 5.754 1.00 0.00 C ATOM 557 NZ LYS A 39 -8.188 11.900 7.134 1.00 0.00 N ATOM 0 H LYS A 39 -9.842 10.246 1.213 1.00 0.00 H new ATOM 0 HA LYS A 39 -9.493 8.322 3.234 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -8.362 10.669 2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -9.583 11.283 3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.771 9.827 5.580 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.626 9.069 4.492 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.329 10.660 5.657 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.648 11.429 4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.053 13.088 5.797 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.623 12.605 5.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.349 12.768 7.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.069 11.348 7.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.446 11.333 7.591 1.00 0.00 H new ATOM 571 N SER A 40 -11.260 8.615 5.012 1.00 0.00 N ATOM 572 CA SER A 40 -12.425 8.579 5.890 1.00 0.00 C ATOM 573 C SER A 40 -13.041 9.968 6.030 1.00 0.00 C ATOM 574 O SER A 40 -14.251 10.140 5.883 1.00 0.00 O ATOM 575 CB SER A 40 -12.035 8.040 7.267 1.00 0.00 C ATOM 576 OG SER A 40 -11.652 6.678 7.192 1.00 0.00 O ATOM 0 H SER A 40 -10.479 8.038 5.324 1.00 0.00 H new ATOM 0 HA SER A 40 -13.166 7.915 5.445 1.00 0.00 H new ATOM 0 HB2 SER A 40 -11.213 8.630 7.673 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.874 8.148 7.954 1.00 0.00 H new ATOM 0 HG SER A 40 -11.406 6.358 8.085 1.00 0.00 H new ATOM 582 N SER A 41 -12.199 10.956 6.316 1.00 0.00 N ATOM 583 CA SER A 41 -12.660 12.329 6.481 1.00 0.00 C ATOM 584 C SER A 41 -13.623 12.717 5.362 1.00 0.00 C ATOM 585 O SER A 41 -13.234 12.809 4.198 1.00 0.00 O ATOM 586 CB SER A 41 -11.470 13.290 6.501 1.00 0.00 C ATOM 587 OG SER A 41 -11.826 14.531 7.087 1.00 0.00 O ATOM 0 H SER A 41 -11.194 10.831 6.438 1.00 0.00 H new ATOM 0 HA SER A 41 -13.189 12.397 7.432 1.00 0.00 H new ATOM 0 HB2 SER A 41 -10.647 12.843 7.059 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.113 13.453 5.484 1.00 0.00 H new ATOM 0 HG SER A 41 -11.048 15.127 7.089 1.00 0.00 H new ATOM 593 N GLY A 42 -14.881 12.944 5.725 1.00 0.00 N ATOM 594 CA GLY A 42 -15.881 13.320 4.741 1.00 0.00 C ATOM 595 C GLY A 42 -17.189 12.579 4.933 1.00 0.00 C ATOM 596 O GLY A 42 -17.530 12.151 6.036 1.00 0.00 O ATOM 0 H GLY A 42 -15.226 12.875 6.682 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -16.062 14.393 4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -15.496 13.119 3.741 1.00 0.00 H new ATOM 600 N PRO A 43 -17.949 12.420 3.839 1.00 0.00 N ATOM 601 CA PRO A 43 -19.241 11.727 3.866 1.00 0.00 C ATOM 602 C PRO A 43 -19.089 10.228 4.099 1.00 0.00 C ATOM 603 O PRO A 43 -18.081 9.631 3.723 1.00 0.00 O ATOM 604 CB PRO A 43 -19.818 11.997 2.474 1.00 0.00 C ATOM 605 CG PRO A 43 -18.628 12.239 1.611 1.00 0.00 C ATOM 606 CD PRO A 43 -17.606 12.904 2.491 1.00 0.00 C ATOM 0 HA PRO A 43 -19.875 12.078 4.680 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -20.401 11.148 2.116 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -20.483 12.860 2.482 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -18.244 11.303 1.205 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -18.884 12.873 0.762 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -16.591 12.624 2.210 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -17.666 13.990 2.427 1.00 0.00 H new ATOM 614 N SER A 44 -20.099 9.625 4.719 1.00 0.00 N ATOM 615 CA SER A 44 -20.076 8.195 5.004 1.00 0.00 C ATOM 616 C SER A 44 -20.887 7.422 3.969 1.00 0.00 C ATOM 617 O SER A 44 -22.040 7.755 3.692 1.00 0.00 O ATOM 618 CB SER A 44 -20.625 7.924 6.406 1.00 0.00 C ATOM 619 OG SER A 44 -20.294 6.616 6.840 1.00 0.00 O ATOM 0 H SER A 44 -20.943 10.104 5.033 1.00 0.00 H new ATOM 0 HA SER A 44 -19.041 7.856 4.956 1.00 0.00 H new ATOM 0 HB2 SER A 44 -20.221 8.656 7.106 1.00 0.00 H new ATOM 0 HB3 SER A 44 -21.708 8.047 6.406 1.00 0.00 H new ATOM 0 HG SER A 44 -20.655 6.469 7.739 1.00 0.00 H new ATOM 625 N SER A 45 -20.277 6.387 3.401 1.00 0.00 N ATOM 626 CA SER A 45 -20.941 5.567 2.394 1.00 0.00 C ATOM 627 C SER A 45 -20.294 4.188 2.304 1.00 0.00 C ATOM 628 O SER A 45 -19.071 4.063 2.294 1.00 0.00 O ATOM 629 CB SER A 45 -20.889 6.257 1.029 1.00 0.00 C ATOM 630 OG SER A 45 -19.550 6.489 0.626 1.00 0.00 O ATOM 0 H SER A 45 -19.324 6.096 3.621 1.00 0.00 H new ATOM 0 HA SER A 45 -21.982 5.442 2.691 1.00 0.00 H new ATOM 0 HB2 SER A 45 -21.394 5.639 0.286 1.00 0.00 H new ATOM 0 HB3 SER A 45 -21.427 7.204 1.076 1.00 0.00 H new ATOM 0 HG SER A 45 -19.543 6.929 -0.250 1.00 0.00 H new ATOM 636 N GLY A 46 -21.128 3.154 2.238 1.00 0.00 N ATOM 637 CA GLY A 46 -20.621 1.797 2.150 1.00 0.00 C ATOM 638 C GLY A 46 -20.277 1.217 3.508 1.00 0.00 C ATOM 639 O GLY A 46 -19.213 0.617 3.651 1.00 0.00 O ATOM 0 H GLY A 46 -22.145 3.232 2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -21.366 1.165 1.667 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -19.733 1.784 1.518 1.00 0.00 H new TER 643 GLY A 46 HETATM 644 ZN ZN A 201 1.668 1.721 1.295 1.00 0.00 ZN