USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 308 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 Set 1.1: A 26 SER OG : rot 180:sc=-0.00875 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.965 K(o=-0.97,f=-1.7) USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.0934 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.122 K(o=-0.12,f=-2.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.36) USER MOD Single : A 25 ASN : amide:sc= -0.439 K(o=-0.44,f=-2!) USER MOD Single : A 36 THR OG1 : rot 42:sc= 0.911 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=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 11.821 -29.354 -7.846 1.00 0.00 N ATOM 2 CA GLY A 1 10.586 -28.860 -7.266 1.00 0.00 C ATOM 3 C GLY A 1 10.770 -27.535 -6.552 1.00 0.00 C ATOM 4 O GLY A 1 11.896 -27.084 -6.347 1.00 0.00 O ATOM 0 H1 GLY A 1 11.723 -29.406 -8.880 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.600 -28.709 -7.604 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.026 -30.302 -7.470 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.840 -28.745 -8.052 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.198 -29.597 -6.563 1.00 0.00 H new ATOM 8 N SER A 2 9.659 -26.910 -6.175 1.00 0.00 N ATOM 9 CA SER A 2 9.702 -25.625 -5.486 1.00 0.00 C ATOM 10 C SER A 2 8.595 -25.532 -4.441 1.00 0.00 C ATOM 11 O SER A 2 7.641 -26.310 -4.460 1.00 0.00 O ATOM 12 CB SER A 2 9.570 -24.479 -6.490 1.00 0.00 C ATOM 13 OG SER A 2 10.619 -24.510 -7.441 1.00 0.00 O ATOM 0 H SER A 2 8.719 -27.272 -6.335 1.00 0.00 H new ATOM 0 HA SER A 2 10.664 -25.544 -4.979 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.610 -24.548 -7.001 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.582 -23.526 -5.962 1.00 0.00 H new ATOM 0 HG SER A 2 10.510 -23.768 -8.072 1.00 0.00 H new ATOM 19 N SER A 3 8.729 -24.575 -3.529 1.00 0.00 N ATOM 20 CA SER A 3 7.742 -24.381 -2.473 1.00 0.00 C ATOM 21 C SER A 3 7.208 -22.952 -2.484 1.00 0.00 C ATOM 22 O SER A 3 7.948 -21.999 -2.245 1.00 0.00 O ATOM 23 CB SER A 3 8.356 -24.697 -1.108 1.00 0.00 C ATOM 24 OG SER A 3 8.842 -26.028 -1.063 1.00 0.00 O ATOM 0 H SER A 3 9.512 -23.921 -3.500 1.00 0.00 H new ATOM 0 HA SER A 3 6.911 -25.062 -2.657 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.170 -24.002 -0.902 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.609 -24.553 -0.327 1.00 0.00 H new ATOM 0 HG SER A 3 9.231 -26.205 -0.181 1.00 0.00 H new ATOM 30 N GLY A 4 5.915 -22.812 -2.765 1.00 0.00 N ATOM 31 CA GLY A 4 5.303 -21.497 -2.803 1.00 0.00 C ATOM 32 C GLY A 4 4.625 -21.136 -1.496 1.00 0.00 C ATOM 33 O GLY A 4 3.662 -21.785 -1.088 1.00 0.00 O ATOM 0 H GLY A 4 5.282 -23.586 -2.967 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.065 -20.752 -3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.571 -21.463 -3.610 1.00 0.00 H new ATOM 37 N SER A 5 5.129 -20.097 -0.837 1.00 0.00 N ATOM 38 CA SER A 5 4.569 -19.654 0.435 1.00 0.00 C ATOM 39 C SER A 5 3.198 -19.017 0.232 1.00 0.00 C ATOM 40 O SER A 5 2.953 -18.350 -0.773 1.00 0.00 O ATOM 41 CB SER A 5 5.512 -18.657 1.111 1.00 0.00 C ATOM 42 OG SER A 5 6.625 -19.317 1.688 1.00 0.00 O ATOM 0 H SER A 5 5.924 -19.547 -1.163 1.00 0.00 H new ATOM 0 HA SER A 5 4.453 -20.527 1.077 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.858 -17.926 0.380 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.972 -18.107 1.882 1.00 0.00 H new ATOM 0 HG SER A 5 7.213 -18.657 2.112 1.00 0.00 H new ATOM 48 N SER A 6 2.306 -19.229 1.194 1.00 0.00 N ATOM 49 CA SER A 6 0.957 -18.680 1.121 1.00 0.00 C ATOM 50 C SER A 6 0.612 -17.913 2.394 1.00 0.00 C ATOM 51 O SER A 6 0.247 -18.505 3.409 1.00 0.00 O ATOM 52 CB SER A 6 -0.061 -19.800 0.895 1.00 0.00 C ATOM 53 OG SER A 6 0.276 -20.574 -0.243 1.00 0.00 O ATOM 0 H SER A 6 2.493 -19.777 2.034 1.00 0.00 H new ATOM 0 HA SER A 6 0.918 -17.988 0.280 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.102 -20.441 1.775 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.055 -19.372 0.766 1.00 0.00 H new ATOM 0 HG SER A 6 -0.389 -21.284 -0.365 1.00 0.00 H new ATOM 59 N GLY A 7 0.732 -16.590 2.331 1.00 0.00 N ATOM 60 CA GLY A 7 0.430 -15.763 3.484 1.00 0.00 C ATOM 61 C GLY A 7 -1.017 -15.312 3.512 1.00 0.00 C ATOM 62 O GLY A 7 -1.776 -15.578 2.579 1.00 0.00 O ATOM 0 H GLY A 7 1.033 -16.077 1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.651 -16.320 4.394 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.080 -14.888 3.480 1.00 0.00 H new ATOM 66 N THR A 8 -1.402 -14.629 4.585 1.00 0.00 N ATOM 67 CA THR A 8 -2.768 -14.143 4.732 1.00 0.00 C ATOM 68 C THR A 8 -2.809 -12.619 4.768 1.00 0.00 C ATOM 69 O THR A 8 -2.490 -12.004 5.784 1.00 0.00 O ATOM 70 CB THR A 8 -3.425 -14.693 6.012 1.00 0.00 C ATOM 71 OG1 THR A 8 -3.279 -16.116 6.065 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.901 -14.328 6.062 1.00 0.00 C ATOM 0 H THR A 8 -0.787 -14.400 5.365 1.00 0.00 H new ATOM 0 HA THR A 8 -3.325 -14.498 3.865 1.00 0.00 H new ATOM 0 HB THR A 8 -2.926 -14.245 6.871 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.698 -16.458 6.883 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.344 -14.727 6.975 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.008 -13.243 6.051 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.410 -14.752 5.196 1.00 0.00 H new ATOM 80 N GLY A 9 -3.204 -12.016 3.651 1.00 0.00 N ATOM 81 CA GLY A 9 -3.279 -10.568 3.577 1.00 0.00 C ATOM 82 C GLY A 9 -3.305 -10.061 2.148 1.00 0.00 C ATOM 83 O GLY A 9 -2.474 -9.242 1.759 1.00 0.00 O ATOM 0 H GLY A 9 -3.473 -12.504 2.797 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.174 -10.227 4.097 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.424 -10.136 4.097 1.00 0.00 H new ATOM 87 N GLU A 10 -4.260 -10.552 1.365 1.00 0.00 N ATOM 88 CA GLU A 10 -4.388 -10.145 -0.029 1.00 0.00 C ATOM 89 C GLU A 10 -5.562 -9.187 -0.211 1.00 0.00 C ATOM 90 O GLU A 10 -6.724 -9.585 -0.115 1.00 0.00 O ATOM 91 CB GLU A 10 -4.571 -11.370 -0.927 1.00 0.00 C ATOM 92 CG GLU A 10 -4.779 -11.026 -2.392 1.00 0.00 C ATOM 93 CD GLU A 10 -5.293 -12.201 -3.201 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.486 -13.096 -3.528 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.504 -12.226 -3.506 1.00 0.00 O ATOM 0 H GLU A 10 -4.956 -11.232 1.672 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.472 -9.628 -0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.695 -12.012 -0.834 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.427 -11.945 -0.573 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.485 -10.199 -2.470 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.837 -10.681 -2.818 1.00 0.00 H new ATOM 102 N LYS A 11 -5.252 -7.923 -0.474 1.00 0.00 N ATOM 103 CA LYS A 11 -6.279 -6.907 -0.671 1.00 0.00 C ATOM 104 C LYS A 11 -5.880 -5.936 -1.778 1.00 0.00 C ATOM 105 O LYS A 11 -4.699 -5.722 -2.052 1.00 0.00 O ATOM 106 CB LYS A 11 -6.522 -6.140 0.631 1.00 0.00 C ATOM 107 CG LYS A 11 -7.183 -6.975 1.714 1.00 0.00 C ATOM 108 CD LYS A 11 -8.645 -7.242 1.398 1.00 0.00 C ATOM 109 CE LYS A 11 -9.452 -7.493 2.663 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.778 -6.226 3.374 1.00 0.00 N ATOM 0 H LYS A 11 -4.296 -7.577 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.200 -7.410 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.570 -5.764 1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.147 -5.272 0.421 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.654 -7.922 1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.105 -6.459 2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.064 -6.391 0.861 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.724 -8.106 0.738 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.375 -8.014 2.408 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.890 -8.148 3.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.328 -6.440 4.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.897 -5.741 3.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.336 -5.611 2.749 1.00 0.00 H new ATOM 124 N PRO A 12 -6.886 -5.333 -2.428 1.00 0.00 N ATOM 125 CA PRO A 12 -6.664 -4.374 -3.514 1.00 0.00 C ATOM 126 C PRO A 12 -6.070 -3.061 -3.016 1.00 0.00 C ATOM 127 O PRO A 12 -5.824 -2.143 -3.798 1.00 0.00 O ATOM 128 CB PRO A 12 -8.069 -4.145 -4.078 1.00 0.00 C ATOM 129 CG PRO A 12 -8.986 -4.451 -2.945 1.00 0.00 C ATOM 130 CD PRO A 12 -8.318 -5.541 -2.154 1.00 0.00 C ATOM 0 HA PRO A 12 -5.951 -4.748 -4.248 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.195 -3.119 -4.423 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.264 -4.794 -4.932 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.153 -3.568 -2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.961 -4.775 -3.309 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.540 -5.459 -1.090 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.649 -6.529 -2.473 1.00 0.00 H new ATOM 138 N TYR A 13 -5.841 -2.979 -1.710 1.00 0.00 N ATOM 139 CA TYR A 13 -5.277 -1.777 -1.107 1.00 0.00 C ATOM 140 C TYR A 13 -3.872 -2.043 -0.574 1.00 0.00 C ATOM 141 O TYR A 13 -3.437 -1.426 0.399 1.00 0.00 O ATOM 142 CB TYR A 13 -6.177 -1.278 0.024 1.00 0.00 C ATOM 143 CG TYR A 13 -7.596 -0.991 -0.413 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.514 -2.020 -0.583 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.019 0.311 -0.656 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.810 -1.761 -0.984 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.314 0.579 -1.055 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.206 -0.461 -1.218 1.00 0.00 C ATOM 149 OH TYR A 13 -11.497 -0.199 -1.616 1.00 0.00 O ATOM 0 H TYR A 13 -6.037 -3.730 -1.049 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.215 -1.009 -1.878 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.194 -2.023 0.819 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.746 -0.371 0.447 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.209 -3.039 -0.398 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.323 1.127 -0.531 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.510 -2.573 -1.114 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.626 1.596 -1.238 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.612 0.767 -1.737 1.00 0.00 H new ATOM 159 N LYS A 14 -3.167 -2.966 -1.219 1.00 0.00 N ATOM 160 CA LYS A 14 -1.810 -3.314 -0.814 1.00 0.00 C ATOM 161 C LYS A 14 -0.789 -2.408 -1.495 1.00 0.00 C ATOM 162 O LYS A 14 -0.799 -2.252 -2.716 1.00 0.00 O ATOM 163 CB LYS A 14 -1.515 -4.777 -1.152 1.00 0.00 C ATOM 164 CG LYS A 14 -0.033 -5.111 -1.164 1.00 0.00 C ATOM 165 CD LYS A 14 0.201 -6.600 -1.360 1.00 0.00 C ATOM 166 CE LYS A 14 1.682 -6.917 -1.505 1.00 0.00 C ATOM 167 NZ LYS A 14 1.906 -8.231 -2.168 1.00 0.00 N ATOM 0 H LYS A 14 -3.513 -3.487 -2.025 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.732 -3.173 0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.017 -5.417 -0.427 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.939 -5.008 -2.129 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.460 -4.556 -1.962 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.421 -4.791 -0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.208 -7.149 -0.512 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.334 -6.940 -2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.167 -6.131 -2.084 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.150 -6.922 -0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.927 -8.410 -2.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.466 -8.985 -1.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.482 -8.218 -3.117 1.00 0.00 H new ATOM 181 N CYS A 15 0.092 -1.813 -0.698 1.00 0.00 N ATOM 182 CA CYS A 15 1.121 -0.924 -1.223 1.00 0.00 C ATOM 183 C CYS A 15 2.102 -1.688 -2.107 1.00 0.00 C ATOM 184 O CYS A 15 2.189 -2.913 -2.039 1.00 0.00 O ATOM 185 CB CYS A 15 1.872 -0.246 -0.076 1.00 0.00 C ATOM 186 SG CYS A 15 3.347 0.686 -0.601 1.00 0.00 S ATOM 0 H CYS A 15 0.114 -1.931 0.315 1.00 0.00 H new ATOM 0 HA CYS A 15 0.632 -0.162 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.191 0.432 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.173 -1.005 0.646 1.00 0.00 H new ATOM 191 N ASN A 16 2.838 -0.955 -2.935 1.00 0.00 N ATOM 192 CA ASN A 16 3.813 -1.564 -3.833 1.00 0.00 C ATOM 193 C ASN A 16 5.237 -1.233 -3.395 1.00 0.00 C ATOM 194 O ASN A 16 6.146 -2.050 -3.538 1.00 0.00 O ATOM 195 CB ASN A 16 3.585 -1.085 -5.268 1.00 0.00 C ATOM 196 CG ASN A 16 2.524 -1.896 -5.986 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.196 -3.010 -5.578 1.00 0.00 O ATOM 198 ND2 ASN A 16 1.981 -1.340 -7.063 1.00 0.00 N ATOM 0 H ASN A 16 2.778 0.061 -3.003 1.00 0.00 H new ATOM 0 HA ASN A 16 3.681 -2.645 -3.793 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.290 -0.036 -5.255 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.522 -1.146 -5.822 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.262 -1.839 -7.587 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.283 -0.414 -7.366 1.00 0.00 H new ATOM 205 N GLU A 17 5.421 -0.029 -2.862 1.00 0.00 N ATOM 206 CA GLU A 17 6.734 0.409 -2.403 1.00 0.00 C ATOM 207 C GLU A 17 7.338 -0.603 -1.434 1.00 0.00 C ATOM 208 O GLU A 17 8.429 -1.126 -1.665 1.00 0.00 O ATOM 209 CB GLU A 17 6.632 1.779 -1.729 1.00 0.00 C ATOM 210 CG GLU A 17 6.647 2.942 -2.707 1.00 0.00 C ATOM 211 CD GLU A 17 8.053 3.369 -3.084 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.947 2.499 -3.124 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.257 4.575 -3.339 1.00 0.00 O ATOM 0 H GLU A 17 4.679 0.659 -2.738 1.00 0.00 H new ATOM 0 HA GLU A 17 7.387 0.487 -3.272 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.713 1.819 -1.144 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.460 1.893 -1.030 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.103 2.661 -3.609 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.120 3.789 -2.267 1.00 0.00 H new ATOM 220 N CYS A 18 6.622 -0.874 -0.348 1.00 0.00 N ATOM 221 CA CYS A 18 7.086 -1.822 0.657 1.00 0.00 C ATOM 222 C CYS A 18 6.330 -3.143 0.549 1.00 0.00 C ATOM 223 O CYS A 18 6.931 -4.216 0.553 1.00 0.00 O ATOM 224 CB CYS A 18 6.913 -1.235 2.060 1.00 0.00 C ATOM 225 SG CYS A 18 5.187 -0.847 2.495 1.00 0.00 S ATOM 0 H CYS A 18 5.718 -0.450 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 18 8.144 -2.014 0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.311 -1.941 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.509 -0.326 2.138 1.00 0.00 H new ATOM 230 N GLY A 19 5.007 -3.055 0.453 1.00 0.00 N ATOM 231 CA GLY A 19 4.190 -4.249 0.345 1.00 0.00 C ATOM 232 C GLY A 19 3.231 -4.403 1.509 1.00 0.00 C ATOM 233 O GLY A 19 2.926 -5.520 1.929 1.00 0.00 O ATOM 0 H GLY A 19 4.486 -2.178 0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.624 -4.215 -0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.837 -5.125 0.293 1.00 0.00 H new ATOM 237 N LYS A 20 2.756 -3.279 2.035 1.00 0.00 N ATOM 238 CA LYS A 20 1.827 -3.293 3.158 1.00 0.00 C ATOM 239 C LYS A 20 0.394 -3.502 2.677 1.00 0.00 C ATOM 240 O LYS A 20 0.104 -3.378 1.488 1.00 0.00 O ATOM 241 CB LYS A 20 1.925 -1.983 3.944 1.00 0.00 C ATOM 242 CG LYS A 20 1.609 -2.135 5.422 1.00 0.00 C ATOM 243 CD LYS A 20 2.242 -1.025 6.244 1.00 0.00 C ATOM 244 CE LYS A 20 1.610 -0.924 7.624 1.00 0.00 C ATOM 245 NZ LYS A 20 2.480 -0.184 8.580 1.00 0.00 N ATOM 0 H LYS A 20 3.000 -2.346 1.701 1.00 0.00 H new ATOM 0 HA LYS A 20 2.098 -4.123 3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.931 -1.579 3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.241 -1.255 3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.529 -2.126 5.567 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.970 -3.101 5.775 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.311 -1.210 6.345 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.131 -0.075 5.721 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.646 -0.421 7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.417 -1.925 8.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.014 -0.137 9.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.391 -0.678 8.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.644 0.780 8.226 1.00 0.00 H new ATOM 259 N VAL A 21 -0.498 -3.820 3.610 1.00 0.00 N ATOM 260 CA VAL A 21 -1.901 -4.044 3.282 1.00 0.00 C ATOM 261 C VAL A 21 -2.812 -3.178 4.143 1.00 0.00 C ATOM 262 O VAL A 21 -2.528 -2.934 5.316 1.00 0.00 O ATOM 263 CB VAL A 21 -2.291 -5.522 3.467 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.750 -5.740 3.096 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.383 -6.420 2.640 1.00 0.00 C ATOM 0 H VAL A 21 -0.274 -3.928 4.599 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.029 -3.770 2.235 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.165 -5.784 4.517 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.007 -6.790 3.233 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.384 -5.125 3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.906 -5.461 2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.673 -7.461 2.783 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.475 -6.159 1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.349 -6.284 2.958 1.00 0.00 H new ATOM 275 N PHE A 22 -3.910 -2.714 3.554 1.00 0.00 N ATOM 276 CA PHE A 22 -4.864 -1.874 4.268 1.00 0.00 C ATOM 277 C PHE A 22 -6.298 -2.255 3.910 1.00 0.00 C ATOM 278 O PHE A 22 -6.531 -3.140 3.086 1.00 0.00 O ATOM 279 CB PHE A 22 -4.620 -0.399 3.942 1.00 0.00 C ATOM 280 CG PHE A 22 -3.231 0.066 4.271 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.931 0.558 5.531 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.224 0.012 3.320 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.653 0.987 5.838 1.00 0.00 C ATOM 284 CE2 PHE A 22 -0.944 0.438 3.622 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.659 0.928 4.881 1.00 0.00 C ATOM 0 H PHE A 22 -4.161 -2.906 2.584 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.721 -2.032 5.337 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.808 -0.234 2.881 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.338 0.210 4.492 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.705 0.607 6.283 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.442 -0.367 2.332 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.432 1.368 6.824 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.167 0.388 2.873 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.340 1.265 5.117 1.00 0.00 H new ATOM 295 N THR A 23 -7.257 -1.581 4.538 1.00 0.00 N ATOM 296 CA THR A 23 -8.667 -1.849 4.289 1.00 0.00 C ATOM 297 C THR A 23 -9.329 -0.683 3.565 1.00 0.00 C ATOM 298 O THR A 23 -10.126 -0.882 2.648 1.00 0.00 O ATOM 299 CB THR A 23 -9.427 -2.122 5.601 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.739 -3.116 6.368 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.848 -2.587 5.317 1.00 0.00 C ATOM 0 H THR A 23 -7.082 -0.846 5.223 1.00 0.00 H new ATOM 0 HA THR A 23 -8.713 -2.737 3.659 1.00 0.00 H new ATOM 0 HB THR A 23 -9.472 -1.193 6.169 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.228 -3.282 7.201 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.365 -2.773 6.258 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.378 -1.816 4.758 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.820 -3.505 4.730 1.00 0.00 H new ATOM 309 N GLN A 24 -8.993 0.534 3.982 1.00 0.00 N ATOM 310 CA GLN A 24 -9.556 1.732 3.372 1.00 0.00 C ATOM 311 C GLN A 24 -8.515 2.449 2.518 1.00 0.00 C ATOM 312 O GLN A 24 -7.330 2.458 2.846 1.00 0.00 O ATOM 313 CB GLN A 24 -10.087 2.678 4.450 1.00 0.00 C ATOM 314 CG GLN A 24 -11.148 3.643 3.945 1.00 0.00 C ATOM 315 CD GLN A 24 -12.278 2.939 3.219 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.001 2.133 3.805 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.436 3.242 1.936 1.00 0.00 N ATOM 0 H GLN A 24 -8.334 0.716 4.739 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.381 1.427 2.728 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.504 2.088 5.266 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.255 3.249 4.862 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.555 4.203 4.787 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.686 4.367 3.274 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.813 3.916 1.491 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.180 2.801 1.396 1.00 0.00 H new ATOM 326 N ASN A 25 -8.968 3.048 1.421 1.00 0.00 N ATOM 327 CA ASN A 25 -8.075 3.766 0.519 1.00 0.00 C ATOM 328 C ASN A 25 -7.221 4.772 1.286 1.00 0.00 C ATOM 329 O ASN A 25 -5.992 4.710 1.253 1.00 0.00 O ATOM 330 CB ASN A 25 -8.881 4.486 -0.564 1.00 0.00 C ATOM 331 CG ASN A 25 -8.009 5.348 -1.457 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.497 6.384 -1.031 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.836 4.923 -2.703 1.00 0.00 N ATOM 0 H ASN A 25 -9.947 3.050 1.136 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.414 3.039 0.048 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.404 3.749 -1.174 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.642 5.109 -0.093 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.260 5.461 -3.350 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.279 4.058 -3.013 1.00 0.00 H new ATOM 340 N SER A 26 -7.881 5.696 1.976 1.00 0.00 N ATOM 341 CA SER A 26 -7.183 6.717 2.749 1.00 0.00 C ATOM 342 C SER A 26 -6.040 6.103 3.552 1.00 0.00 C ATOM 343 O SER A 26 -4.904 6.577 3.499 1.00 0.00 O ATOM 344 CB SER A 26 -8.157 7.429 3.689 1.00 0.00 C ATOM 345 OG SER A 26 -8.875 6.499 4.480 1.00 0.00 O ATOM 0 H SER A 26 -8.898 5.759 2.016 1.00 0.00 H new ATOM 0 HA SER A 26 -6.765 7.444 2.052 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.608 8.114 4.336 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.855 8.031 3.107 1.00 0.00 H new ATOM 0 HG SER A 26 -9.489 6.980 5.073 1.00 0.00 H new ATOM 351 N HIS A 27 -6.348 5.045 4.295 1.00 0.00 N ATOM 352 CA HIS A 27 -5.347 4.365 5.109 1.00 0.00 C ATOM 353 C HIS A 27 -4.136 3.976 4.268 1.00 0.00 C ATOM 354 O HIS A 27 -3.000 4.008 4.744 1.00 0.00 O ATOM 355 CB HIS A 27 -5.950 3.121 5.762 1.00 0.00 C ATOM 356 CG HIS A 27 -7.185 3.403 6.561 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.090 2.425 6.918 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.662 4.561 7.075 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.071 2.970 7.615 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.835 4.265 7.725 1.00 0.00 N ATOM 0 H HIS A 27 -7.283 4.640 4.350 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.020 5.053 5.888 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.187 2.393 4.987 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.204 2.664 6.411 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.205 5.536 6.990 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.921 2.446 8.025 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.428 4.936 8.213 1.00 0.00 H new ATOM 368 N LEU A 28 -4.384 3.608 3.016 1.00 0.00 N ATOM 369 CA LEU A 28 -3.313 3.212 2.108 1.00 0.00 C ATOM 370 C LEU A 28 -2.601 4.435 1.540 1.00 0.00 C ATOM 371 O LEU A 28 -1.407 4.631 1.765 1.00 0.00 O ATOM 372 CB LEU A 28 -3.873 2.358 0.969 1.00 0.00 C ATOM 373 CG LEU A 28 -3.055 2.342 -0.322 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.693 1.709 -0.084 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.805 1.600 -1.419 1.00 0.00 C ATOM 0 H LEU A 28 -5.317 3.576 2.606 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.590 2.624 2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.972 1.333 1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.877 2.713 0.735 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.902 3.372 -0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.125 1.707 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.152 2.282 0.670 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.824 0.684 0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.208 1.598 -2.331 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.988 0.573 -1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.756 2.097 -1.609 1.00 0.00 H new ATOM 387 N ALA A 29 -3.342 5.255 0.802 1.00 0.00 N ATOM 388 CA ALA A 29 -2.783 6.461 0.205 1.00 0.00 C ATOM 389 C ALA A 29 -1.893 7.203 1.197 1.00 0.00 C ATOM 390 O ALA A 29 -0.740 7.515 0.898 1.00 0.00 O ATOM 391 CB ALA A 29 -3.898 7.371 -0.290 1.00 0.00 C ATOM 0 H ALA A 29 -4.331 5.106 0.603 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.167 6.164 -0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.466 8.268 -0.734 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.491 6.846 -1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.537 7.652 0.547 1.00 0.00 H new ATOM 397 N ARG A 30 -2.436 7.484 2.377 1.00 0.00 N ATOM 398 CA ARG A 30 -1.692 8.191 3.411 1.00 0.00 C ATOM 399 C ARG A 30 -0.383 7.473 3.727 1.00 0.00 C ATOM 400 O ARG A 30 0.656 8.107 3.911 1.00 0.00 O ATOM 401 CB ARG A 30 -2.536 8.317 4.681 1.00 0.00 C ATOM 402 CG ARG A 30 -2.653 7.021 5.466 1.00 0.00 C ATOM 403 CD ARG A 30 -3.360 7.236 6.795 1.00 0.00 C ATOM 404 NE ARG A 30 -2.536 7.988 7.738 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.713 7.958 9.054 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.679 7.217 9.580 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.923 8.670 9.847 1.00 0.00 N ATOM 0 H ARG A 30 -3.389 7.233 2.640 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.459 9.188 3.037 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.099 9.082 5.323 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.535 8.660 4.411 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.200 6.285 4.876 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.659 6.611 5.644 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.296 7.769 6.626 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.618 6.270 7.229 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.784 8.568 7.366 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.288 6.668 8.974 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.813 7.196 10.591 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.179 9.241 9.446 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.060 8.646 10.858 1.00 0.00 H new ATOM 421 N HIS A 31 -0.442 6.146 3.788 1.00 0.00 N ATOM 422 CA HIS A 31 0.738 5.341 4.081 1.00 0.00 C ATOM 423 C HIS A 31 1.810 5.540 3.014 1.00 0.00 C ATOM 424 O HIS A 31 2.975 5.784 3.328 1.00 0.00 O ATOM 425 CB HIS A 31 0.363 3.862 4.174 1.00 0.00 C ATOM 426 CG HIS A 31 1.490 2.936 3.837 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.467 2.578 4.742 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.792 2.291 2.685 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.321 1.754 4.161 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.934 1.564 2.913 1.00 0.00 N ATOM 0 H HIS A 31 -1.294 5.606 3.638 1.00 0.00 H new ATOM 0 HA HIS A 31 1.140 5.667 5.040 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.016 3.646 5.185 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.472 3.664 3.502 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.522 2.899 5.709 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.238 2.340 1.759 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.188 1.311 4.628 1.00 0.00 H new ATOM 438 N ARG A 32 1.408 5.433 1.751 1.00 0.00 N ATOM 439 CA ARG A 32 2.335 5.599 0.638 1.00 0.00 C ATOM 440 C ARG A 32 3.148 6.881 0.794 1.00 0.00 C ATOM 441 O ARG A 32 4.232 7.013 0.227 1.00 0.00 O ATOM 442 CB ARG A 32 1.573 5.624 -0.688 1.00 0.00 C ATOM 443 CG ARG A 32 0.958 4.285 -1.062 1.00 0.00 C ATOM 444 CD ARG A 32 -0.009 4.422 -2.228 1.00 0.00 C ATOM 445 NE ARG A 32 0.640 4.968 -3.417 1.00 0.00 N ATOM 446 CZ ARG A 32 0.143 4.855 -4.643 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.004 4.219 -4.841 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.792 5.378 -5.675 1.00 0.00 N ATOM 0 H ARG A 32 0.447 5.232 1.474 1.00 0.00 H new ATOM 0 HA ARG A 32 3.021 4.752 0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.784 6.373 -0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.252 5.937 -1.482 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.748 3.581 -1.324 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.434 3.871 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.434 3.446 -2.463 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.837 5.069 -1.938 1.00 0.00 H new ATOM 0 HE ARG A 32 1.524 5.463 -3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.506 3.815 -4.050 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.384 4.134 -5.784 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.674 5.868 -5.527 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.409 5.290 -6.616 1.00 0.00 H new ATOM 462 N GLY A 33 2.616 7.823 1.567 1.00 0.00 N ATOM 463 CA GLY A 33 3.305 9.082 1.782 1.00 0.00 C ATOM 464 C GLY A 33 4.716 8.889 2.301 1.00 0.00 C ATOM 465 O GLY A 33 5.628 9.627 1.927 1.00 0.00 O ATOM 0 H GLY A 33 1.721 7.737 2.048 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.339 9.639 0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.739 9.686 2.492 1.00 0.00 H new ATOM 469 N ILE A 34 4.897 7.895 3.165 1.00 0.00 N ATOM 470 CA ILE A 34 6.207 7.609 3.736 1.00 0.00 C ATOM 471 C ILE A 34 7.252 7.412 2.643 1.00 0.00 C ATOM 472 O ILE A 34 8.423 7.751 2.820 1.00 0.00 O ATOM 473 CB ILE A 34 6.170 6.353 4.627 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.028 5.095 3.768 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.030 6.448 5.629 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.991 3.815 4.572 1.00 0.00 C ATOM 0 H ILE A 34 4.153 7.275 3.484 1.00 0.00 H new ATOM 0 HA ILE A 34 6.480 8.470 4.346 1.00 0.00 H new ATOM 0 HB ILE A 34 7.108 6.289 5.178 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.115 5.170 3.177 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.860 5.049 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.017 5.553 6.251 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.172 7.326 6.259 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.083 6.533 5.096 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.889 2.965 3.898 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.915 3.717 5.143 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.143 3.839 5.256 1.00 0.00 H new ATOM 488 N HIS A 35 6.820 6.865 1.511 1.00 0.00 N ATOM 489 CA HIS A 35 7.718 6.625 0.387 1.00 0.00 C ATOM 490 C HIS A 35 7.886 7.888 -0.454 1.00 0.00 C ATOM 491 O HIS A 35 8.996 8.237 -0.855 1.00 0.00 O ATOM 492 CB HIS A 35 7.187 5.486 -0.484 1.00 0.00 C ATOM 493 CG HIS A 35 6.843 4.251 0.290 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.769 3.542 1.027 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.666 3.600 0.442 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.177 2.508 1.596 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.900 2.520 1.257 1.00 0.00 N ATOM 0 H HIS A 35 5.854 6.580 1.348 1.00 0.00 H new ATOM 0 HA HIS A 35 8.692 6.343 0.787 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.300 5.830 -1.017 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.935 5.237 -1.237 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.757 3.780 1.118 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.719 3.878 0.004 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.655 1.777 2.231 1.00 0.00 H new ATOM 505 N THR A 36 6.775 8.569 -0.717 1.00 0.00 N ATOM 506 CA THR A 36 6.798 9.791 -1.511 1.00 0.00 C ATOM 507 C THR A 36 6.991 11.018 -0.626 1.00 0.00 C ATOM 508 O THR A 36 6.034 11.544 -0.060 1.00 0.00 O ATOM 509 CB THR A 36 5.500 9.958 -2.324 1.00 0.00 C ATOM 510 OG1 THR A 36 4.373 10.004 -1.442 1.00 0.00 O ATOM 511 CG2 THR A 36 5.330 8.814 -3.312 1.00 0.00 C ATOM 0 H THR A 36 5.848 8.295 -0.392 1.00 0.00 H new ATOM 0 HA THR A 36 7.640 9.705 -2.198 1.00 0.00 H new ATOM 0 HB THR A 36 5.564 10.892 -2.881 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.589 10.560 -0.665 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.407 8.953 -3.875 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.175 8.799 -4.000 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.286 7.869 -2.770 1.00 0.00 H new ATOM 519 N GLY A 37 8.237 11.469 -0.512 1.00 0.00 N ATOM 520 CA GLY A 37 8.532 12.632 0.305 1.00 0.00 C ATOM 521 C GLY A 37 9.841 13.292 -0.079 1.00 0.00 C ATOM 522 O GLY A 37 9.866 14.193 -0.918 1.00 0.00 O ATOM 0 H GLY A 37 9.046 11.050 -0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.722 13.355 0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.572 12.335 1.353 1.00 0.00 H new ATOM 526 N GLU A 38 10.931 12.845 0.537 1.00 0.00 N ATOM 527 CA GLU A 38 12.249 13.402 0.256 1.00 0.00 C ATOM 528 C GLU A 38 12.567 13.322 -1.234 1.00 0.00 C ATOM 529 O GLU A 38 12.044 12.465 -1.948 1.00 0.00 O ATOM 530 CB GLU A 38 13.322 12.662 1.058 1.00 0.00 C ATOM 531 CG GLU A 38 13.447 11.192 0.695 1.00 0.00 C ATOM 532 CD GLU A 38 12.395 10.333 1.368 1.00 0.00 C ATOM 533 OE1 GLU A 38 11.996 10.663 2.504 1.00 0.00 O ATOM 534 OE2 GLU A 38 11.971 9.329 0.758 1.00 0.00 O ATOM 0 H GLU A 38 10.927 12.100 1.233 1.00 0.00 H new ATOM 0 HA GLU A 38 12.242 14.451 0.553 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.284 13.150 0.899 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.093 12.747 2.120 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.364 11.080 -0.386 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.437 10.835 0.978 1.00 0.00 H new ATOM 541 N LYS A 39 13.429 14.221 -1.698 1.00 0.00 N ATOM 542 CA LYS A 39 13.819 14.253 -3.103 1.00 0.00 C ATOM 543 C LYS A 39 15.256 13.774 -3.280 1.00 0.00 C ATOM 544 O LYS A 39 16.128 14.029 -2.448 1.00 0.00 O ATOM 545 CB LYS A 39 13.670 15.670 -3.662 1.00 0.00 C ATOM 546 CG LYS A 39 14.470 16.712 -2.901 1.00 0.00 C ATOM 547 CD LYS A 39 14.600 18.003 -3.692 1.00 0.00 C ATOM 548 CE LYS A 39 14.944 19.177 -2.789 1.00 0.00 C ATOM 549 NZ LYS A 39 15.366 20.373 -3.571 1.00 0.00 N ATOM 0 H LYS A 39 13.871 14.937 -1.121 1.00 0.00 H new ATOM 0 HA LYS A 39 13.160 13.580 -3.653 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.984 15.674 -4.706 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.617 15.949 -3.645 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.987 16.917 -1.946 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.462 16.319 -2.679 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.373 17.889 -4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.665 18.206 -4.215 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.078 19.430 -2.177 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.744 18.888 -2.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.592 21.152 -2.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.207 20.139 -4.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.594 20.664 -4.204 1.00 0.00 H new ATOM 563 N PRO A 40 15.513 13.065 -4.389 1.00 0.00 N ATOM 564 CA PRO A 40 16.844 12.538 -4.702 1.00 0.00 C ATOM 565 C PRO A 40 17.835 13.641 -5.059 1.00 0.00 C ATOM 566 O PRO A 40 17.677 14.327 -6.069 1.00 0.00 O ATOM 567 CB PRO A 40 16.593 11.633 -5.910 1.00 0.00 C ATOM 568 CG PRO A 40 15.364 12.184 -6.547 1.00 0.00 C ATOM 569 CD PRO A 40 14.523 12.724 -5.424 1.00 0.00 C ATOM 0 HA PRO A 40 17.288 12.022 -3.851 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.437 11.649 -6.599 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.450 10.596 -5.605 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.613 12.969 -7.261 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.829 11.410 -7.098 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.950 13.598 -5.735 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.807 11.984 -5.067 1.00 0.00 H new ATOM 577 N SER A 41 18.857 13.805 -4.225 1.00 0.00 N ATOM 578 CA SER A 41 19.872 14.827 -4.452 1.00 0.00 C ATOM 579 C SER A 41 20.389 14.770 -5.886 1.00 0.00 C ATOM 580 O SER A 41 20.290 13.742 -6.553 1.00 0.00 O ATOM 581 CB SER A 41 21.033 14.650 -3.471 1.00 0.00 C ATOM 582 OG SER A 41 21.680 13.404 -3.667 1.00 0.00 O ATOM 0 H SER A 41 19.004 13.243 -3.386 1.00 0.00 H new ATOM 0 HA SER A 41 19.413 15.802 -4.288 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.750 15.460 -3.601 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.662 14.714 -2.448 1.00 0.00 H new ATOM 0 HG SER A 41 22.419 13.315 -3.030 1.00 0.00 H new ATOM 588 N GLY A 42 20.942 15.886 -6.354 1.00 0.00 N ATOM 589 CA GLY A 42 21.467 15.943 -7.706 1.00 0.00 C ATOM 590 C GLY A 42 20.377 16.120 -8.744 1.00 0.00 C ATOM 591 O GLY A 42 19.198 15.882 -8.483 1.00 0.00 O ATOM 0 H GLY A 42 21.035 16.751 -5.821 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.175 16.768 -7.783 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.020 15.028 -7.917 1.00 0.00 H new ATOM 595 N PRO A 43 20.770 16.549 -9.953 1.00 0.00 N ATOM 596 CA PRO A 43 19.832 16.769 -11.058 1.00 0.00 C ATOM 597 C PRO A 43 19.258 15.464 -11.599 1.00 0.00 C ATOM 598 O PRO A 43 18.492 15.464 -12.563 1.00 0.00 O ATOM 599 CB PRO A 43 20.692 17.456 -12.121 1.00 0.00 C ATOM 600 CG PRO A 43 22.084 17.014 -11.827 1.00 0.00 C ATOM 601 CD PRO A 43 22.160 16.852 -10.334 1.00 0.00 C ATOM 0 HA PRO A 43 18.966 17.353 -10.748 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.388 17.163 -13.126 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.601 18.541 -12.064 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.311 16.076 -12.333 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.809 17.749 -12.177 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.839 16.047 -10.051 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.521 17.759 -9.849 1.00 0.00 H new ATOM 609 N SER A 44 19.632 14.353 -10.972 1.00 0.00 N ATOM 610 CA SER A 44 19.157 13.040 -11.394 1.00 0.00 C ATOM 611 C SER A 44 17.720 13.120 -11.900 1.00 0.00 C ATOM 612 O SER A 44 17.376 12.524 -12.921 1.00 0.00 O ATOM 613 CB SER A 44 19.247 12.046 -10.235 1.00 0.00 C ATOM 614 OG SER A 44 19.466 10.728 -10.709 1.00 0.00 O ATOM 0 H SER A 44 20.262 14.336 -10.170 1.00 0.00 H new ATOM 0 HA SER A 44 19.793 12.695 -12.210 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.058 12.335 -9.566 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.327 12.078 -9.652 1.00 0.00 H new ATOM 0 HG SER A 44 19.521 10.112 -9.949 1.00 0.00 H new ATOM 620 N SER A 45 16.885 13.861 -11.178 1.00 0.00 N ATOM 621 CA SER A 45 15.484 14.016 -11.551 1.00 0.00 C ATOM 622 C SER A 45 15.147 15.483 -11.800 1.00 0.00 C ATOM 623 O SER A 45 14.886 15.889 -12.931 1.00 0.00 O ATOM 624 CB SER A 45 14.577 13.452 -10.456 1.00 0.00 C ATOM 625 OG SER A 45 14.374 12.060 -10.628 1.00 0.00 O ATOM 0 H SER A 45 17.154 14.363 -10.332 1.00 0.00 H new ATOM 0 HA SER A 45 15.316 13.461 -12.474 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.022 13.640 -9.479 1.00 0.00 H new ATOM 0 HB3 SER A 45 13.617 13.968 -10.474 1.00 0.00 H new ATOM 0 HG SER A 45 13.792 11.724 -9.915 1.00 0.00 H new ATOM 631 N GLY A 46 15.155 16.275 -10.731 1.00 0.00 N ATOM 632 CA GLY A 46 14.850 17.689 -10.853 1.00 0.00 C ATOM 633 C GLY A 46 13.459 17.935 -11.403 1.00 0.00 C ATOM 634 O GLY A 46 13.304 18.033 -12.619 1.00 0.00 O ATOM 0 H GLY A 46 15.367 15.963 -9.784 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.940 18.163 -9.876 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.584 18.161 -11.505 1.00 0.00 H new TER 638 GLY A 46 HETATM 639 ZN ZN A 201 4.401 1.119 1.486 1.00 0.00 ZN