USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=16 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 Single : A 1 GLY N :NH3+ -118:sc= 0.0877 (180deg=0) USER MOD Single : A 2 SER OG : rot 31:sc= 0.274 USER MOD Single : A 3 SER OG : rot 19:sc= 0.468 USER MOD Single : A 5 SER OG : rot 180:sc= -0.084 USER MOD Single : A 6 SER OG : rot 31:sc= 0.229 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 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0024) USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.00906 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0124 K(o=-0.012,f=-0.9) USER MOD Single : A 30 THR OG1 : rot 77:sc= 1.11 USER MOD Single : A 32 GLN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0658) USER MOD Single : A 41 SER OG : rot 180:sc=-0.00906 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 -22.354 0.897 -26.258 1.00 0.00 N ATOM 2 CA GLY A 1 -21.271 1.768 -25.840 1.00 0.00 C ATOM 3 C GLY A 1 -20.088 0.997 -25.289 1.00 0.00 C ATOM 4 O GLY A 1 -20.147 -0.224 -25.143 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.518 1.012 -27.278 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.101 -0.092 -26.058 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.220 1.145 -25.738 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.945 2.370 -26.688 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.637 2.459 -25.080 1.00 0.00 H new ATOM 8 N SER A 2 -19.009 1.711 -24.982 1.00 0.00 N ATOM 9 CA SER A 2 -17.805 1.085 -24.449 1.00 0.00 C ATOM 10 C SER A 2 -17.021 2.066 -23.582 1.00 0.00 C ATOM 11 O SER A 2 -16.590 3.119 -24.051 1.00 0.00 O ATOM 12 CB SER A 2 -16.921 0.577 -25.590 1.00 0.00 C ATOM 13 OG SER A 2 -16.592 1.625 -26.486 1.00 0.00 O ATOM 0 H SER A 2 -18.944 2.723 -25.093 1.00 0.00 H new ATOM 0 HA SER A 2 -18.108 0.241 -23.830 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.008 0.144 -25.182 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.438 -0.217 -26.129 1.00 0.00 H new ATOM 0 HG SER A 2 -16.547 2.472 -25.996 1.00 0.00 H new ATOM 19 N SER A 3 -16.841 1.711 -22.314 1.00 0.00 N ATOM 20 CA SER A 3 -16.114 2.561 -21.379 1.00 0.00 C ATOM 21 C SER A 3 -15.489 1.730 -20.262 1.00 0.00 C ATOM 22 O SER A 3 -16.180 0.989 -19.564 1.00 0.00 O ATOM 23 CB SER A 3 -17.048 3.616 -20.783 1.00 0.00 C ATOM 24 OG SER A 3 -18.055 3.015 -19.988 1.00 0.00 O ATOM 0 H SER A 3 -17.189 0.841 -21.911 1.00 0.00 H new ATOM 0 HA SER A 3 -15.315 3.061 -21.927 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.472 4.316 -20.178 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.509 4.193 -21.585 1.00 0.00 H new ATOM 0 HG SER A 3 -17.778 2.108 -19.740 1.00 0.00 H new ATOM 30 N GLY A 4 -14.176 1.859 -20.100 1.00 0.00 N ATOM 31 CA GLY A 4 -13.479 1.114 -19.068 1.00 0.00 C ATOM 32 C GLY A 4 -12.016 0.895 -19.399 1.00 0.00 C ATOM 33 O GLY A 4 -11.574 -0.241 -19.567 1.00 0.00 O ATOM 0 H GLY A 4 -13.582 2.466 -20.665 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.558 1.649 -18.122 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.966 0.148 -18.930 1.00 0.00 H new ATOM 37 N SER A 5 -11.262 1.987 -19.494 1.00 0.00 N ATOM 38 CA SER A 5 -9.841 1.909 -19.812 1.00 0.00 C ATOM 39 C SER A 5 -9.012 1.706 -18.548 1.00 0.00 C ATOM 40 O SER A 5 -8.111 0.868 -18.511 1.00 0.00 O ATOM 41 CB SER A 5 -9.389 3.179 -20.534 1.00 0.00 C ATOM 42 OG SER A 5 -9.477 4.309 -19.683 1.00 0.00 O ATOM 0 H SER A 5 -11.612 2.935 -19.355 1.00 0.00 H new ATOM 0 HA SER A 5 -9.687 1.052 -20.468 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.362 3.059 -20.879 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.006 3.337 -21.419 1.00 0.00 H new ATOM 0 HG SER A 5 -9.181 5.108 -20.168 1.00 0.00 H new ATOM 48 N SER A 6 -9.323 2.480 -17.513 1.00 0.00 N ATOM 49 CA SER A 6 -8.604 2.389 -16.248 1.00 0.00 C ATOM 50 C SER A 6 -9.351 1.496 -15.261 1.00 0.00 C ATOM 51 O SER A 6 -10.505 1.757 -14.922 1.00 0.00 O ATOM 52 CB SER A 6 -8.410 3.782 -15.646 1.00 0.00 C ATOM 53 OG SER A 6 -9.652 4.446 -15.485 1.00 0.00 O ATOM 0 H SER A 6 -10.068 3.177 -17.526 1.00 0.00 H new ATOM 0 HA SER A 6 -7.628 1.946 -16.445 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.911 3.698 -14.680 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.759 4.373 -16.291 1.00 0.00 H new ATOM 0 HG SER A 6 -10.356 3.786 -15.313 1.00 0.00 H new ATOM 59 N GLY A 7 -8.684 0.441 -14.805 1.00 0.00 N ATOM 60 CA GLY A 7 -9.299 -0.475 -13.863 1.00 0.00 C ATOM 61 C GLY A 7 -8.921 -1.919 -14.127 1.00 0.00 C ATOM 62 O GLY A 7 -9.789 -2.776 -14.296 1.00 0.00 O ATOM 0 H GLY A 7 -7.728 0.204 -15.071 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.001 -0.204 -12.850 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.383 -0.371 -13.915 1.00 0.00 H new ATOM 66 N THR A 8 -7.620 -2.192 -14.163 1.00 0.00 N ATOM 67 CA THR A 8 -7.128 -3.541 -14.412 1.00 0.00 C ATOM 68 C THR A 8 -5.931 -3.861 -13.524 1.00 0.00 C ATOM 69 O THR A 8 -5.135 -2.982 -13.197 1.00 0.00 O ATOM 70 CB THR A 8 -6.725 -3.730 -15.886 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.851 -2.672 -16.294 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.953 -3.754 -16.784 1.00 0.00 C ATOM 0 H THR A 8 -6.888 -1.496 -14.023 1.00 0.00 H new ATOM 0 HA THR A 8 -7.945 -4.224 -14.177 1.00 0.00 H new ATOM 0 HB THR A 8 -6.208 -4.685 -15.979 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.598 -2.800 -17.232 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.643 -3.888 -17.820 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.603 -4.578 -16.490 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.494 -2.813 -16.686 1.00 0.00 H new ATOM 80 N GLY A 9 -5.808 -5.128 -13.138 1.00 0.00 N ATOM 81 CA GLY A 9 -4.704 -5.542 -12.292 1.00 0.00 C ATOM 82 C GLY A 9 -5.046 -6.749 -11.442 1.00 0.00 C ATOM 83 O GLY A 9 -4.434 -7.807 -11.581 1.00 0.00 O ATOM 0 H GLY A 9 -6.453 -5.875 -13.396 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.840 -5.773 -12.915 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.417 -4.714 -11.643 1.00 0.00 H new ATOM 87 N GLU A 10 -6.026 -6.590 -10.557 1.00 0.00 N ATOM 88 CA GLU A 10 -6.446 -7.675 -9.679 1.00 0.00 C ATOM 89 C GLU A 10 -5.315 -8.082 -8.738 1.00 0.00 C ATOM 90 O GLU A 10 -5.011 -9.266 -8.589 1.00 0.00 O ATOM 91 CB GLU A 10 -6.896 -8.883 -10.504 1.00 0.00 C ATOM 92 CG GLU A 10 -8.377 -8.869 -10.845 1.00 0.00 C ATOM 93 CD GLU A 10 -8.825 -7.552 -11.447 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.381 -7.231 -12.569 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.620 -6.843 -10.796 1.00 0.00 O ATOM 0 H GLU A 10 -6.543 -5.720 -10.430 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.285 -7.320 -9.080 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.319 -8.916 -11.428 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.667 -9.795 -9.952 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.592 -9.676 -11.545 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.956 -9.067 -9.943 1.00 0.00 H new ATOM 102 N LYS A 11 -4.696 -7.092 -8.105 1.00 0.00 N ATOM 103 CA LYS A 11 -3.599 -7.343 -7.177 1.00 0.00 C ATOM 104 C LYS A 11 -4.129 -7.770 -5.812 1.00 0.00 C ATOM 105 O LYS A 11 -5.162 -7.292 -5.343 1.00 0.00 O ATOM 106 CB LYS A 11 -2.730 -6.092 -7.031 1.00 0.00 C ATOM 107 CG LYS A 11 -1.633 -5.988 -8.076 1.00 0.00 C ATOM 108 CD LYS A 11 -2.182 -5.532 -9.417 1.00 0.00 C ATOM 109 CE LYS A 11 -1.081 -5.417 -10.460 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.246 -4.202 -10.254 1.00 0.00 N ATOM 0 H LYS A 11 -4.935 -6.107 -8.218 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.992 -8.153 -7.581 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.366 -5.209 -7.095 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.277 -6.088 -6.039 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.871 -5.287 -7.736 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.146 -6.956 -8.191 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.938 -6.238 -9.761 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.676 -4.567 -9.300 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.448 -6.304 -10.419 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.525 -5.388 -11.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.493 -4.160 -10.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.845 -3.354 -10.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.199 -4.241 -9.315 1.00 0.00 H new ATOM 124 N PRO A 12 -3.405 -8.690 -5.157 1.00 0.00 N ATOM 125 CA PRO A 12 -3.783 -9.199 -3.835 1.00 0.00 C ATOM 126 C PRO A 12 -3.620 -8.149 -2.741 1.00 0.00 C ATOM 127 O PRO A 12 -4.302 -8.195 -1.717 1.00 0.00 O ATOM 128 CB PRO A 12 -2.810 -10.360 -3.611 1.00 0.00 C ATOM 129 CG PRO A 12 -1.626 -10.030 -4.453 1.00 0.00 C ATOM 130 CD PRO A 12 -2.163 -9.303 -5.655 1.00 0.00 C ATOM 0 HA PRO A 12 -4.833 -9.490 -3.795 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.536 -10.449 -2.560 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.253 -11.311 -3.907 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.918 -9.408 -3.905 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.093 -10.934 -4.749 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.461 -8.552 -6.017 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.356 -9.984 -6.484 1.00 0.00 H new ATOM 138 N TYR A 13 -2.714 -7.205 -2.964 1.00 0.00 N ATOM 139 CA TYR A 13 -2.460 -6.144 -1.996 1.00 0.00 C ATOM 140 C TYR A 13 -2.781 -4.776 -2.591 1.00 0.00 C ATOM 141 O TYR A 13 -2.729 -4.587 -3.806 1.00 0.00 O ATOM 142 CB TYR A 13 -1.002 -6.183 -1.535 1.00 0.00 C ATOM 143 CG TYR A 13 -0.544 -7.555 -1.093 1.00 0.00 C ATOM 144 CD1 TYR A 13 -0.755 -7.993 0.209 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.101 -8.412 -1.976 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.338 -9.244 0.618 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.521 -9.665 -1.576 1.00 0.00 C ATOM 148 CZ TYR A 13 0.299 -10.077 -0.278 1.00 0.00 C ATOM 149 OH TYR A 13 0.717 -11.325 0.124 1.00 0.00 O ATOM 0 H TYR A 13 -2.142 -7.152 -3.807 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.110 -6.308 -1.136 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.363 -5.840 -2.349 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.871 -5.482 -0.710 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.254 -7.343 0.913 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.277 -8.093 -2.993 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.510 -9.568 1.634 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.021 -10.319 -2.275 1.00 0.00 H new ATOM 0 HH TYR A 13 1.146 -11.784 -0.628 1.00 0.00 H new ATOM 159 N ARG A 14 -3.111 -3.824 -1.724 1.00 0.00 N ATOM 160 CA ARG A 14 -3.441 -2.473 -2.161 1.00 0.00 C ATOM 161 C ARG A 14 -3.264 -1.474 -1.022 1.00 0.00 C ATOM 162 O ARG A 14 -3.395 -1.825 0.151 1.00 0.00 O ATOM 163 CB ARG A 14 -4.879 -2.419 -2.682 1.00 0.00 C ATOM 164 CG ARG A 14 -5.219 -1.123 -3.398 1.00 0.00 C ATOM 165 CD ARG A 14 -6.714 -0.998 -3.644 1.00 0.00 C ATOM 166 NE ARG A 14 -7.124 -1.669 -4.875 1.00 0.00 N ATOM 167 CZ ARG A 14 -7.405 -2.966 -4.946 1.00 0.00 C ATOM 168 NH1 ARG A 14 -7.322 -3.726 -3.863 1.00 0.00 N ATOM 169 NH2 ARG A 14 -7.772 -3.504 -6.102 1.00 0.00 N ATOM 0 H ARG A 14 -3.157 -3.964 -0.715 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.759 -2.203 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.041 -3.254 -3.364 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.565 -2.553 -1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.875 -0.277 -2.804 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.688 -1.081 -4.349 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.257 -1.424 -2.801 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.986 0.056 -3.698 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.199 -1.112 -5.726 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.042 -3.316 -2.972 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.538 -4.721 -3.921 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.839 -2.922 -6.937 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.987 -4.500 -6.156 1.00 0.00 H new ATOM 183 N CYS A 15 -2.964 -0.229 -1.375 1.00 0.00 N ATOM 184 CA CYS A 15 -2.767 0.821 -0.383 1.00 0.00 C ATOM 185 C CYS A 15 -4.103 1.416 0.052 1.00 0.00 C ATOM 186 O CYS A 15 -4.909 1.833 -0.780 1.00 0.00 O ATOM 187 CB CYS A 15 -1.866 1.922 -0.947 1.00 0.00 C ATOM 188 SG CYS A 15 -1.225 3.075 0.309 1.00 0.00 S ATOM 0 H CYS A 15 -2.852 0.078 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.286 0.377 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.025 1.459 -1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.425 2.488 -1.692 1.00 0.00 H new ATOM 193 N ALA A 16 -4.331 1.452 1.361 1.00 0.00 N ATOM 194 CA ALA A 16 -5.567 1.997 1.907 1.00 0.00 C ATOM 195 C ALA A 16 -5.438 3.493 2.171 1.00 0.00 C ATOM 196 O ALA A 16 -6.072 4.029 3.080 1.00 0.00 O ATOM 197 CB ALA A 16 -5.949 1.264 3.184 1.00 0.00 C ATOM 0 H ALA A 16 -3.675 1.110 2.063 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.356 1.852 1.169 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.874 1.682 3.581 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.093 0.206 2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.154 1.379 3.921 1.00 0.00 H new ATOM 203 N GLU A 17 -4.611 4.162 1.373 1.00 0.00 N ATOM 204 CA GLU A 17 -4.398 5.596 1.524 1.00 0.00 C ATOM 205 C GLU A 17 -4.560 6.314 0.186 1.00 0.00 C ATOM 206 O GLU A 17 -5.296 7.295 0.080 1.00 0.00 O ATOM 207 CB GLU A 17 -3.007 5.870 2.097 1.00 0.00 C ATOM 208 CG GLU A 17 -2.855 5.456 3.551 1.00 0.00 C ATOM 209 CD GLU A 17 -3.217 6.569 4.516 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.173 7.747 4.106 1.00 0.00 O ATOM 211 OE2 GLU A 17 -3.544 6.260 5.681 1.00 0.00 O ATOM 0 H GLU A 17 -4.078 3.734 0.616 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.149 5.978 2.215 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.266 5.341 1.498 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.789 6.934 2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.488 4.591 3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.826 5.145 3.731 1.00 0.00 H new ATOM 218 N CYS A 18 -3.865 5.818 -0.832 1.00 0.00 N ATOM 219 CA CYS A 18 -3.928 6.410 -2.162 1.00 0.00 C ATOM 220 C CYS A 18 -4.685 5.501 -3.127 1.00 0.00 C ATOM 221 O CYS A 18 -5.563 5.951 -3.861 1.00 0.00 O ATOM 222 CB CYS A 18 -2.518 6.675 -2.694 1.00 0.00 C ATOM 223 SG CYS A 18 -1.460 5.194 -2.766 1.00 0.00 S ATOM 0 H CYS A 18 -3.251 5.007 -0.761 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.463 7.356 -2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.593 7.104 -3.693 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.037 7.422 -2.062 1.00 0.00 H new ATOM 228 N GLY A 19 -4.336 4.218 -3.119 1.00 0.00 N ATOM 229 CA GLY A 19 -4.991 3.266 -3.996 1.00 0.00 C ATOM 230 C GLY A 19 -4.030 2.625 -4.978 1.00 0.00 C ATOM 231 O GLY A 19 -4.360 2.437 -6.149 1.00 0.00 O ATOM 0 H GLY A 19 -3.611 3.821 -2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.464 2.489 -3.395 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.785 3.771 -4.546 1.00 0.00 H new ATOM 235 N LYS A 20 -2.836 2.290 -4.501 1.00 0.00 N ATOM 236 CA LYS A 20 -1.822 1.668 -5.344 1.00 0.00 C ATOM 237 C LYS A 20 -1.955 0.148 -5.322 1.00 0.00 C ATOM 238 O LYS A 20 -2.515 -0.422 -4.386 1.00 0.00 O ATOM 239 CB LYS A 20 -0.423 2.075 -4.880 1.00 0.00 C ATOM 240 CG LYS A 20 0.102 3.330 -5.556 1.00 0.00 C ATOM 241 CD LYS A 20 1.497 3.684 -5.071 1.00 0.00 C ATOM 242 CE LYS A 20 1.948 5.035 -5.606 1.00 0.00 C ATOM 243 NZ LYS A 20 2.156 5.007 -7.080 1.00 0.00 N ATOM 0 H LYS A 20 -2.547 2.439 -3.534 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.973 2.014 -6.367 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.439 2.233 -3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.267 1.254 -5.072 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.118 3.183 -6.636 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.575 4.161 -5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.511 3.700 -3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.200 2.913 -5.388 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.202 5.791 -5.359 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.875 5.329 -5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.479 5.941 -7.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.874 4.292 -7.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.261 4.768 -7.552 1.00 0.00 H new ATOM 257 N ALA A 21 -1.433 -0.502 -6.357 1.00 0.00 N ATOM 258 CA ALA A 21 -1.490 -1.955 -6.454 1.00 0.00 C ATOM 259 C ALA A 21 -0.108 -2.572 -6.271 1.00 0.00 C ATOM 260 O ALA A 21 0.877 -2.092 -6.834 1.00 0.00 O ATOM 261 CB ALA A 21 -2.084 -2.372 -7.791 1.00 0.00 C ATOM 0 H ALA A 21 -0.966 -0.045 -7.140 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.132 -2.323 -5.654 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.120 -3.460 -7.850 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.093 -1.970 -7.882 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.465 -1.986 -8.601 1.00 0.00 H new ATOM 267 N PHE A 22 -0.040 -3.638 -5.480 1.00 0.00 N ATOM 268 CA PHE A 22 1.223 -4.319 -5.222 1.00 0.00 C ATOM 269 C PHE A 22 1.079 -5.825 -5.421 1.00 0.00 C ATOM 270 O PHE A 22 -0.027 -6.365 -5.388 1.00 0.00 O ATOM 271 CB PHE A 22 1.704 -4.025 -3.799 1.00 0.00 C ATOM 272 CG PHE A 22 2.111 -2.595 -3.588 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.157 -1.616 -3.357 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.447 -2.229 -3.619 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.529 -0.300 -3.163 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.825 -0.914 -3.425 1.00 0.00 C ATOM 277 CZ PHE A 22 2.865 0.052 -3.196 1.00 0.00 C ATOM 0 H PHE A 22 -0.845 -4.049 -5.007 1.00 0.00 H new ATOM 0 HA PHE A 22 1.961 -3.945 -5.932 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.909 -4.276 -3.096 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.550 -4.673 -3.569 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.111 -1.885 -3.328 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.202 -2.980 -3.797 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.776 0.454 -2.986 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.870 -0.642 -3.452 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.158 1.080 -3.043 1.00 0.00 H new ATOM 287 N THR A 23 2.206 -6.499 -5.628 1.00 0.00 N ATOM 288 CA THR A 23 2.207 -7.942 -5.835 1.00 0.00 C ATOM 289 C THR A 23 2.428 -8.685 -4.522 1.00 0.00 C ATOM 290 O THR A 23 1.776 -9.693 -4.251 1.00 0.00 O ATOM 291 CB THR A 23 3.294 -8.365 -6.841 1.00 0.00 C ATOM 292 OG1 THR A 23 4.588 -8.006 -6.344 1.00 0.00 O ATOM 293 CG2 THR A 23 3.064 -7.708 -8.194 1.00 0.00 C ATOM 0 H THR A 23 3.130 -6.068 -5.657 1.00 0.00 H new ATOM 0 HA THR A 23 1.229 -8.204 -6.238 1.00 0.00 H new ATOM 0 HB THR A 23 3.241 -9.446 -6.966 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.274 -8.280 -6.989 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.844 -8.022 -8.888 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.091 -8.007 -8.583 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.093 -6.624 -8.082 1.00 0.00 H new ATOM 301 N ASP A 24 3.351 -8.181 -3.711 1.00 0.00 N ATOM 302 CA ASP A 24 3.658 -8.796 -2.425 1.00 0.00 C ATOM 303 C ASP A 24 3.321 -7.851 -1.276 1.00 0.00 C ATOM 304 O ASP A 24 3.324 -6.631 -1.442 1.00 0.00 O ATOM 305 CB ASP A 24 5.135 -9.189 -2.362 1.00 0.00 C ATOM 306 CG ASP A 24 5.450 -10.066 -1.167 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.959 -11.213 -1.127 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.188 -9.605 -0.270 1.00 0.00 O ATOM 0 H ASP A 24 3.900 -7.348 -3.921 1.00 0.00 H new ATOM 0 HA ASP A 24 3.047 -9.693 -2.325 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.407 -9.715 -3.277 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.746 -8.288 -2.319 1.00 0.00 H new ATOM 313 N ARG A 25 3.029 -8.423 -0.112 1.00 0.00 N ATOM 314 CA ARG A 25 2.687 -7.631 1.063 1.00 0.00 C ATOM 315 C ARG A 25 3.862 -6.755 1.489 1.00 0.00 C ATOM 316 O ARG A 25 3.718 -5.544 1.654 1.00 0.00 O ATOM 317 CB ARG A 25 2.275 -8.546 2.218 1.00 0.00 C ATOM 318 CG ARG A 25 1.446 -7.847 3.283 1.00 0.00 C ATOM 319 CD ARG A 25 0.912 -8.833 4.310 1.00 0.00 C ATOM 320 NE ARG A 25 1.980 -9.618 4.923 1.00 0.00 N ATOM 321 CZ ARG A 25 1.836 -10.297 6.055 1.00 0.00 C ATOM 322 NH1 ARG A 25 0.674 -10.288 6.694 1.00 0.00 N ATOM 323 NH2 ARG A 25 2.855 -10.988 6.550 1.00 0.00 N ATOM 0 H ARG A 25 3.023 -9.431 0.042 1.00 0.00 H new ATOM 0 HA ARG A 25 1.849 -6.984 0.803 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.706 -9.386 1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.171 -8.959 2.680 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.055 -7.093 3.783 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.614 -7.324 2.812 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.370 -8.291 5.085 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.198 -9.504 3.832 1.00 0.00 H new ATOM 0 HE ARG A 25 2.886 -9.646 4.456 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.112 -9.759 6.316 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.566 -10.810 7.563 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.750 -10.998 6.061 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.743 -11.509 7.420 1.00 0.00 H new ATOM 337 N SER A 26 5.024 -7.376 1.665 1.00 0.00 N ATOM 338 CA SER A 26 6.222 -6.654 2.075 1.00 0.00 C ATOM 339 C SER A 26 6.367 -5.352 1.292 1.00 0.00 C ATOM 340 O SER A 26 6.632 -4.297 1.865 1.00 0.00 O ATOM 341 CB SER A 26 7.463 -7.525 1.872 1.00 0.00 C ATOM 342 OG SER A 26 8.624 -6.885 2.374 1.00 0.00 O ATOM 0 H SER A 26 5.161 -8.378 1.530 1.00 0.00 H new ATOM 0 HA SER A 26 6.126 -6.412 3.133 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.325 -8.482 2.375 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.592 -7.738 0.811 1.00 0.00 H new ATOM 0 HG SER A 26 9.403 -7.463 2.233 1.00 0.00 H new ATOM 348 N ASN A 27 6.191 -5.437 -0.023 1.00 0.00 N ATOM 349 CA ASN A 27 6.303 -4.267 -0.886 1.00 0.00 C ATOM 350 C ASN A 27 5.250 -3.224 -0.526 1.00 0.00 C ATOM 351 O ASN A 27 5.539 -2.028 -0.470 1.00 0.00 O ATOM 352 CB ASN A 27 6.153 -4.674 -2.353 1.00 0.00 C ATOM 353 CG ASN A 27 7.261 -5.604 -2.811 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.366 -5.585 -2.269 1.00 0.00 O ATOM 355 ND2 ASN A 27 6.968 -6.424 -3.814 1.00 0.00 N ATOM 0 H ASN A 27 5.970 -6.304 -0.514 1.00 0.00 H new ATOM 0 HA ASN A 27 7.290 -3.828 -0.737 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.190 -5.164 -2.495 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.151 -3.780 -2.977 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.673 -7.073 -4.165 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.038 -6.405 -4.233 1.00 0.00 H new ATOM 362 N LEU A 28 4.027 -3.684 -0.283 1.00 0.00 N ATOM 363 CA LEU A 28 2.930 -2.791 0.072 1.00 0.00 C ATOM 364 C LEU A 28 3.229 -2.052 1.373 1.00 0.00 C ATOM 365 O LEU A 28 3.183 -0.823 1.426 1.00 0.00 O ATOM 366 CB LEU A 28 1.627 -3.581 0.208 1.00 0.00 C ATOM 367 CG LEU A 28 0.456 -2.838 0.851 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.063 -1.632 0.011 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.731 -3.771 1.036 1.00 0.00 C ATOM 0 H LEU A 28 3.771 -4.670 -0.325 1.00 0.00 H new ATOM 0 HA LEU A 28 2.820 -2.055 -0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.321 -3.911 -0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.829 -4.477 0.794 1.00 0.00 H new ATOM 0 HG LEU A 28 0.771 -2.484 1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.772 -1.116 0.484 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.911 -0.952 -0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.232 -1.963 -0.985 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.555 -3.225 1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.046 -4.156 0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.444 -4.602 1.680 1.00 0.00 H new ATOM 381 N PHE A 29 3.536 -2.810 2.421 1.00 0.00 N ATOM 382 CA PHE A 29 3.844 -2.227 3.721 1.00 0.00 C ATOM 383 C PHE A 29 4.918 -1.151 3.595 1.00 0.00 C ATOM 384 O PHE A 29 4.765 -0.041 4.107 1.00 0.00 O ATOM 385 CB PHE A 29 4.307 -3.314 4.694 1.00 0.00 C ATOM 386 CG PHE A 29 3.180 -3.972 5.438 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.257 -4.759 4.769 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.045 -3.804 6.807 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.219 -5.365 5.451 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.009 -4.408 7.494 1.00 0.00 C ATOM 391 CZ PHE A 29 1.095 -5.190 6.816 1.00 0.00 C ATOM 0 H PHE A 29 3.578 -3.829 2.395 1.00 0.00 H new ATOM 0 HA PHE A 29 2.936 -1.765 4.108 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.859 -4.074 4.141 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.000 -2.876 5.413 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.350 -4.901 3.702 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.757 -3.194 7.343 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.505 -5.975 4.917 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.914 -4.268 8.561 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.285 -5.664 7.351 1.00 0.00 H new ATOM 401 N THR A 30 6.006 -1.487 2.909 1.00 0.00 N ATOM 402 CA THR A 30 7.107 -0.552 2.717 1.00 0.00 C ATOM 403 C THR A 30 6.618 0.752 2.097 1.00 0.00 C ATOM 404 O THR A 30 7.112 1.832 2.426 1.00 0.00 O ATOM 405 CB THR A 30 8.205 -1.153 1.819 1.00 0.00 C ATOM 406 OG1 THR A 30 8.638 -2.410 2.351 1.00 0.00 O ATOM 407 CG2 THR A 30 9.392 -0.208 1.708 1.00 0.00 C ATOM 0 H THR A 30 6.148 -2.400 2.477 1.00 0.00 H new ATOM 0 HA THR A 30 7.525 -0.349 3.703 1.00 0.00 H new ATOM 0 HB THR A 30 7.787 -1.304 0.824 1.00 0.00 H new ATOM 0 HG1 THR A 30 7.969 -3.098 2.151 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.154 -0.654 1.069 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.065 0.738 1.276 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.809 -0.029 2.699 1.00 0.00 H new ATOM 415 N HIS A 31 5.645 0.647 1.198 1.00 0.00 N ATOM 416 CA HIS A 31 5.088 1.819 0.532 1.00 0.00 C ATOM 417 C HIS A 31 4.305 2.682 1.517 1.00 0.00 C ATOM 418 O HIS A 31 4.562 3.879 1.647 1.00 0.00 O ATOM 419 CB HIS A 31 4.182 1.393 -0.623 1.00 0.00 C ATOM 420 CG HIS A 31 3.229 2.462 -1.062 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.628 3.590 -1.748 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.888 2.570 -0.911 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.573 4.346 -1.999 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.505 3.749 -1.501 1.00 0.00 N ATOM 0 H HIS A 31 5.226 -0.238 0.914 1.00 0.00 H new ATOM 0 HA HIS A 31 5.915 2.409 0.136 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.801 1.099 -1.471 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.614 0.512 -0.323 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.587 3.807 -2.019 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.240 1.861 -0.418 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.583 5.291 -2.522 1.00 0.00 H new ATOM 432 N GLN A 32 3.350 2.067 2.206 1.00 0.00 N ATOM 433 CA GLN A 32 2.529 2.780 3.178 1.00 0.00 C ATOM 434 C GLN A 32 3.391 3.666 4.072 1.00 0.00 C ATOM 435 O GLN A 32 2.904 4.632 4.661 1.00 0.00 O ATOM 436 CB GLN A 32 1.737 1.790 4.033 1.00 0.00 C ATOM 437 CG GLN A 32 0.376 1.440 3.454 1.00 0.00 C ATOM 438 CD GLN A 32 -0.401 0.476 4.329 1.00 0.00 C ATOM 439 OE1 GLN A 32 -1.104 0.886 5.253 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.277 -0.815 4.043 1.00 0.00 N ATOM 0 H GLN A 32 3.125 1.077 2.110 1.00 0.00 H new ATOM 0 HA GLN A 32 1.832 3.415 2.631 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.319 0.876 4.149 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.602 2.210 5.030 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.204 2.353 3.322 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.508 1.001 2.465 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.316 -1.111 3.268 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.775 -1.511 4.598 1.00 0.00 H new ATOM 449 N LYS A 33 4.673 3.332 4.169 1.00 0.00 N ATOM 450 CA LYS A 33 5.604 4.097 4.990 1.00 0.00 C ATOM 451 C LYS A 33 5.503 5.587 4.682 1.00 0.00 C ATOM 452 O LYS A 33 5.518 6.420 5.588 1.00 0.00 O ATOM 453 CB LYS A 33 7.037 3.613 4.758 1.00 0.00 C ATOM 454 CG LYS A 33 7.228 2.129 5.022 1.00 0.00 C ATOM 455 CD LYS A 33 7.481 1.853 6.495 1.00 0.00 C ATOM 456 CE LYS A 33 7.671 0.367 6.759 1.00 0.00 C ATOM 457 NZ LYS A 33 7.309 0.001 8.156 1.00 0.00 N ATOM 0 H LYS A 33 5.092 2.536 3.689 1.00 0.00 H new ATOM 0 HA LYS A 33 5.340 3.942 6.036 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.323 3.830 3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.711 4.178 5.402 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.343 1.583 4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.066 1.758 4.432 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.367 2.398 6.821 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.643 2.224 7.085 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.059 -0.207 6.063 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.709 0.094 6.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.452 -1.020 8.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.910 0.529 8.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.311 0.237 8.329 1.00 0.00 H new ATOM 471 N ILE A 34 5.400 5.916 3.398 1.00 0.00 N ATOM 472 CA ILE A 34 5.294 7.306 2.972 1.00 0.00 C ATOM 473 C ILE A 34 4.041 7.961 3.542 1.00 0.00 C ATOM 474 O ILE A 34 3.977 9.183 3.687 1.00 0.00 O ATOM 475 CB ILE A 34 5.268 7.423 1.437 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.925 6.938 0.889 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.414 6.630 0.826 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.734 7.223 -0.584 1.00 0.00 C ATOM 0 H ILE A 34 5.388 5.239 2.635 1.00 0.00 H new ATOM 0 HA ILE A 34 6.176 7.822 3.353 1.00 0.00 H new ATOM 0 HB ILE A 34 5.392 8.471 1.165 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.840 5.864 1.057 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.120 7.413 1.450 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.382 6.722 -0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.363 7.018 1.196 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.319 5.580 1.104 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.760 6.851 -0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.787 8.298 -0.756 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.517 6.725 -1.155 1.00 0.00 H new ATOM 490 N HIS A 35 3.045 7.142 3.866 1.00 0.00 N ATOM 491 CA HIS A 35 1.794 7.642 4.423 1.00 0.00 C ATOM 492 C HIS A 35 1.853 7.677 5.947 1.00 0.00 C ATOM 493 O HIS A 35 1.539 8.693 6.569 1.00 0.00 O ATOM 494 CB HIS A 35 0.623 6.771 3.966 1.00 0.00 C ATOM 495 CG HIS A 35 0.364 6.840 2.493 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.094 7.978 1.862 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.503 5.905 1.524 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.228 7.738 0.570 1.00 0.00 C ATOM 499 NE2 HIS A 35 0.129 6.488 0.338 1.00 0.00 N ATOM 0 H HIS A 35 3.081 6.129 3.752 1.00 0.00 H new ATOM 0 HA HIS A 35 1.644 8.659 4.059 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.821 5.736 4.244 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.277 7.077 4.499 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.297 8.866 2.321 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.845 4.889 1.659 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.571 8.445 -0.171 1.00 0.00 H new ATOM 507 N THR A 36 2.257 6.560 6.545 1.00 0.00 N ATOM 508 CA THR A 36 2.355 6.462 7.995 1.00 0.00 C ATOM 509 C THR A 36 3.789 6.184 8.432 1.00 0.00 C ATOM 510 O THR A 36 4.466 5.328 7.864 1.00 0.00 O ATOM 511 CB THR A 36 1.439 5.353 8.547 1.00 0.00 C ATOM 512 OG1 THR A 36 1.647 5.201 9.955 1.00 0.00 O ATOM 513 CG2 THR A 36 1.706 4.031 7.844 1.00 0.00 C ATOM 0 H THR A 36 2.522 5.711 6.046 1.00 0.00 H new ATOM 0 HA THR A 36 2.034 7.423 8.398 1.00 0.00 H new ATOM 0 HB THR A 36 0.404 5.642 8.363 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.060 4.495 10.298 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.048 3.263 8.250 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.518 4.142 6.776 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.744 3.739 8.001 1.00 0.00 H new ATOM 521 N GLY A 37 4.247 6.914 9.445 1.00 0.00 N ATOM 522 CA GLY A 37 5.598 6.730 9.940 1.00 0.00 C ATOM 523 C GLY A 37 6.067 7.894 10.791 1.00 0.00 C ATOM 524 O GLY A 37 5.324 8.850 11.008 1.00 0.00 O ATOM 0 H GLY A 37 3.706 7.629 9.931 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.645 5.813 10.527 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.277 6.604 9.097 1.00 0.00 H new ATOM 528 N GLU A 38 7.303 7.811 11.275 1.00 0.00 N ATOM 529 CA GLU A 38 7.867 8.865 12.109 1.00 0.00 C ATOM 530 C GLU A 38 8.947 9.636 11.355 1.00 0.00 C ATOM 531 O GLU A 38 9.855 10.208 11.959 1.00 0.00 O ATOM 532 CB GLU A 38 8.451 8.272 13.393 1.00 0.00 C ATOM 533 CG GLU A 38 9.495 7.196 13.147 1.00 0.00 C ATOM 534 CD GLU A 38 10.224 6.790 14.413 1.00 0.00 C ATOM 535 OE1 GLU A 38 10.152 7.542 15.407 1.00 0.00 O ATOM 536 OE2 GLU A 38 10.866 5.718 14.409 1.00 0.00 O ATOM 0 H GLU A 38 7.931 7.026 11.104 1.00 0.00 H new ATOM 0 HA GLU A 38 7.065 9.556 12.368 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.899 9.073 13.982 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.642 7.851 13.990 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.013 6.320 12.713 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.218 7.557 12.416 1.00 0.00 H new ATOM 543 N LYS A 39 8.843 9.646 10.031 1.00 0.00 N ATOM 544 CA LYS A 39 9.808 10.346 9.192 1.00 0.00 C ATOM 545 C LYS A 39 9.126 10.960 7.973 1.00 0.00 C ATOM 546 O LYS A 39 8.194 10.394 7.403 1.00 0.00 O ATOM 547 CB LYS A 39 10.913 9.388 8.742 1.00 0.00 C ATOM 548 CG LYS A 39 11.779 8.880 9.882 1.00 0.00 C ATOM 549 CD LYS A 39 13.150 8.445 9.390 1.00 0.00 C ATOM 550 CE LYS A 39 13.143 6.993 8.935 1.00 0.00 C ATOM 551 NZ LYS A 39 13.108 6.051 10.087 1.00 0.00 N ATOM 0 H LYS A 39 8.099 9.176 9.515 1.00 0.00 H new ATOM 0 HA LYS A 39 10.249 11.149 9.782 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.460 8.537 8.234 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.546 9.894 8.013 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.892 9.664 10.631 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.284 8.041 10.370 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.462 9.085 8.564 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.882 8.574 10.187 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.278 6.817 8.296 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.030 6.797 8.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.308 5.087 9.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.825 6.331 10.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.166 6.076 10.528 1.00 0.00 H new ATOM 565 N PRO A 40 9.602 12.145 7.563 1.00 0.00 N ATOM 566 CA PRO A 40 9.053 12.861 6.407 1.00 0.00 C ATOM 567 C PRO A 40 9.374 12.164 5.089 1.00 0.00 C ATOM 568 O PRO A 40 8.491 11.944 4.261 1.00 0.00 O ATOM 569 CB PRO A 40 9.744 14.225 6.473 1.00 0.00 C ATOM 570 CG PRO A 40 11.015 13.970 7.207 1.00 0.00 C ATOM 571 CD PRO A 40 10.711 12.878 8.195 1.00 0.00 C ATOM 0 HA PRO A 40 7.965 12.918 6.441 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.935 14.621 5.476 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.126 14.957 6.993 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.807 13.667 6.522 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.360 14.871 7.715 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.575 12.234 8.361 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.424 13.283 9.165 1.00 0.00 H new ATOM 579 N SER A 41 10.645 11.821 4.900 1.00 0.00 N ATOM 580 CA SER A 41 11.083 11.152 3.681 1.00 0.00 C ATOM 581 C SER A 41 10.288 11.645 2.475 1.00 0.00 C ATOM 582 O SER A 41 9.865 10.856 1.632 1.00 0.00 O ATOM 583 CB SER A 41 10.930 9.637 3.822 1.00 0.00 C ATOM 584 OG SER A 41 9.564 9.264 3.878 1.00 0.00 O ATOM 0 H SER A 41 11.389 11.996 5.576 1.00 0.00 H new ATOM 0 HA SER A 41 12.135 11.390 3.523 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.411 9.140 2.980 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.439 9.300 4.725 1.00 0.00 H new ATOM 0 HG SER A 41 9.494 8.291 3.967 1.00 0.00 H new ATOM 590 N GLY A 42 10.088 12.958 2.402 1.00 0.00 N ATOM 591 CA GLY A 42 9.344 13.534 1.298 1.00 0.00 C ATOM 592 C GLY A 42 10.234 14.294 0.333 1.00 0.00 C ATOM 593 O GLY A 42 10.370 15.515 0.412 1.00 0.00 O ATOM 0 H GLY A 42 10.428 13.632 3.088 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.825 12.741 0.761 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.581 14.206 1.690 1.00 0.00 H new ATOM 597 N PRO A 43 10.859 13.563 -0.601 1.00 0.00 N ATOM 598 CA PRO A 43 11.752 14.155 -1.602 1.00 0.00 C ATOM 599 C PRO A 43 10.999 14.998 -2.625 1.00 0.00 C ATOM 600 O PRO A 43 9.801 15.243 -2.481 1.00 0.00 O ATOM 601 CB PRO A 43 12.387 12.936 -2.276 1.00 0.00 C ATOM 602 CG PRO A 43 11.399 11.838 -2.080 1.00 0.00 C ATOM 603 CD PRO A 43 10.743 12.103 -0.754 1.00 0.00 C ATOM 0 HA PRO A 43 12.475 14.835 -1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.570 13.120 -3.335 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.348 12.689 -1.824 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.663 11.827 -2.884 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.891 10.865 -2.085 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.702 11.780 -0.749 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.245 11.573 0.056 1.00 0.00 H new ATOM 611 N SER A 44 11.708 15.439 -3.659 1.00 0.00 N ATOM 612 CA SER A 44 11.106 16.257 -4.705 1.00 0.00 C ATOM 613 C SER A 44 10.194 15.418 -5.594 1.00 0.00 C ATOM 614 O SER A 44 10.455 14.239 -5.834 1.00 0.00 O ATOM 615 CB SER A 44 12.194 16.920 -5.553 1.00 0.00 C ATOM 616 OG SER A 44 11.751 18.162 -6.071 1.00 0.00 O ATOM 0 H SER A 44 12.700 15.244 -3.795 1.00 0.00 H new ATOM 0 HA SER A 44 10.506 17.031 -4.226 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.088 17.073 -4.948 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.473 16.259 -6.374 1.00 0.00 H new ATOM 0 HG SER A 44 12.465 18.566 -6.607 1.00 0.00 H new ATOM 622 N SER A 45 9.121 16.035 -6.080 1.00 0.00 N ATOM 623 CA SER A 45 8.166 15.345 -6.940 1.00 0.00 C ATOM 624 C SER A 45 8.880 14.372 -7.873 1.00 0.00 C ATOM 625 O SER A 45 9.994 14.631 -8.325 1.00 0.00 O ATOM 626 CB SER A 45 7.362 16.356 -7.759 1.00 0.00 C ATOM 627 OG SER A 45 6.211 15.754 -8.325 1.00 0.00 O ATOM 0 H SER A 45 8.891 17.011 -5.893 1.00 0.00 H new ATOM 0 HA SER A 45 7.485 14.779 -6.304 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.065 17.190 -7.123 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.988 16.767 -8.551 1.00 0.00 H new ATOM 0 HG SER A 45 5.713 16.421 -8.842 1.00 0.00 H new ATOM 633 N GLY A 46 8.228 13.248 -8.157 1.00 0.00 N ATOM 634 CA GLY A 46 8.815 12.251 -9.034 1.00 0.00 C ATOM 635 C GLY A 46 9.115 12.799 -10.415 1.00 0.00 C ATOM 636 O GLY A 46 10.076 12.354 -11.040 1.00 0.00 O ATOM 0 H GLY A 46 7.304 13.010 -7.796 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.736 11.876 -8.587 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.135 11.404 -9.122 1.00 0.00 H new TER 640 GLY A 46 HETATM 641 ZN ZN A 201 -0.151 4.860 -0.852 1.00 0.00 ZN