USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 319 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 146:sc= 0.00432 (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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -1.04 X(o=-1,f=-0.86) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 MET CE :methyl -142:sc= -0.126 (180deg=-1.14) USER MOD Single : A 38 GLN : amide:sc=-0.00706 X(o=-0.0071,f=-0.0071) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.899 K(o=-0.9,f=-0.33) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 42:sc= 0.635 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -31.162 -21.077 2.317 1.00 0.00 N ATOM 2 CA GLY A 1 -31.632 -21.499 1.011 1.00 0.00 C ATOM 3 C GLY A 1 -30.910 -20.794 -0.120 1.00 0.00 C ATOM 4 O GLY A 1 -30.658 -19.591 -0.051 1.00 0.00 O ATOM 0 H1 GLY A 1 -31.954 -21.085 2.990 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.421 -21.728 2.646 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.773 -20.115 2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.496 -22.576 0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.702 -21.304 0.933 1.00 0.00 H new ATOM 8 N SER A 2 -30.576 -21.545 -1.165 1.00 0.00 N ATOM 9 CA SER A 2 -29.873 -20.986 -2.314 1.00 0.00 C ATOM 10 C SER A 2 -29.976 -21.917 -3.519 1.00 0.00 C ATOM 11 O SER A 2 -30.072 -23.135 -3.370 1.00 0.00 O ATOM 12 CB SER A 2 -28.403 -20.739 -1.970 1.00 0.00 C ATOM 13 OG SER A 2 -27.714 -21.961 -1.770 1.00 0.00 O ATOM 0 H SER A 2 -30.781 -22.541 -1.240 1.00 0.00 H new ATOM 0 HA SER A 2 -30.343 -20.036 -2.569 1.00 0.00 H new ATOM 0 HB2 SER A 2 -27.928 -20.177 -2.774 1.00 0.00 H new ATOM 0 HB3 SER A 2 -28.335 -20.128 -1.070 1.00 0.00 H new ATOM 0 HG SER A 2 -26.776 -21.776 -1.553 1.00 0.00 H new ATOM 19 N SER A 3 -29.954 -21.334 -4.713 1.00 0.00 N ATOM 20 CA SER A 3 -30.048 -22.109 -5.944 1.00 0.00 C ATOM 21 C SER A 3 -29.253 -23.406 -5.831 1.00 0.00 C ATOM 22 O SER A 3 -29.765 -24.488 -6.118 1.00 0.00 O ATOM 23 CB SER A 3 -29.539 -21.287 -7.130 1.00 0.00 C ATOM 24 OG SER A 3 -29.320 -22.109 -8.264 1.00 0.00 O ATOM 0 H SER A 3 -29.872 -20.327 -4.854 1.00 0.00 H new ATOM 0 HA SER A 3 -31.096 -22.359 -6.108 1.00 0.00 H new ATOM 0 HB2 SER A 3 -30.263 -20.509 -7.375 1.00 0.00 H new ATOM 0 HB3 SER A 3 -28.611 -20.784 -6.857 1.00 0.00 H new ATOM 0 HG SER A 3 -28.997 -21.560 -9.009 1.00 0.00 H new ATOM 30 N GLY A 4 -27.997 -23.289 -5.412 1.00 0.00 N ATOM 31 CA GLY A 4 -27.151 -24.459 -5.268 1.00 0.00 C ATOM 32 C GLY A 4 -25.692 -24.098 -5.070 1.00 0.00 C ATOM 33 O GLY A 4 -25.256 -23.838 -3.949 1.00 0.00 O ATOM 0 H GLY A 4 -27.550 -22.405 -5.170 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -27.494 -25.050 -4.419 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -27.250 -25.087 -6.154 1.00 0.00 H new ATOM 37 N SER A 5 -24.934 -24.084 -6.162 1.00 0.00 N ATOM 38 CA SER A 5 -23.514 -23.758 -6.103 1.00 0.00 C ATOM 39 C SER A 5 -23.297 -22.251 -6.208 1.00 0.00 C ATOM 40 O SER A 5 -23.102 -21.716 -7.299 1.00 0.00 O ATOM 41 CB SER A 5 -22.758 -24.473 -7.225 1.00 0.00 C ATOM 42 OG SER A 5 -21.383 -24.605 -6.909 1.00 0.00 O ATOM 0 H SER A 5 -25.280 -24.295 -7.098 1.00 0.00 H new ATOM 0 HA SER A 5 -23.129 -24.097 -5.141 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.193 -25.459 -7.390 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.869 -23.916 -8.155 1.00 0.00 H new ATOM 0 HG SER A 5 -20.922 -25.066 -7.641 1.00 0.00 H new ATOM 48 N SER A 6 -23.334 -21.573 -5.066 1.00 0.00 N ATOM 49 CA SER A 6 -23.146 -20.128 -5.028 1.00 0.00 C ATOM 50 C SER A 6 -21.670 -19.776 -4.874 1.00 0.00 C ATOM 51 O SER A 6 -20.842 -20.638 -4.583 1.00 0.00 O ATOM 52 CB SER A 6 -23.950 -19.517 -3.879 1.00 0.00 C ATOM 53 OG SER A 6 -25.343 -19.619 -4.120 1.00 0.00 O ATOM 0 H SER A 6 -23.493 -22.002 -4.154 1.00 0.00 H new ATOM 0 HA SER A 6 -23.504 -19.716 -5.971 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.701 -20.024 -2.947 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.675 -18.470 -3.755 1.00 0.00 H new ATOM 0 HG SER A 6 -25.835 -19.223 -3.370 1.00 0.00 H new ATOM 59 N GLY A 7 -21.348 -18.501 -5.073 1.00 0.00 N ATOM 60 CA GLY A 7 -19.972 -18.056 -4.952 1.00 0.00 C ATOM 61 C GLY A 7 -19.611 -17.001 -5.979 1.00 0.00 C ATOM 62 O GLY A 7 -20.090 -17.039 -7.113 1.00 0.00 O ATOM 0 H GLY A 7 -22.015 -17.769 -5.316 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -19.810 -17.655 -3.951 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -19.306 -18.911 -5.065 1.00 0.00 H new ATOM 66 N SER A 8 -18.766 -16.055 -5.582 1.00 0.00 N ATOM 67 CA SER A 8 -18.346 -14.982 -6.475 1.00 0.00 C ATOM 68 C SER A 8 -16.825 -14.869 -6.512 1.00 0.00 C ATOM 69 O SER A 8 -16.155 -15.033 -5.493 1.00 0.00 O ATOM 70 CB SER A 8 -18.956 -13.651 -6.030 1.00 0.00 C ATOM 71 OG SER A 8 -20.312 -13.552 -6.431 1.00 0.00 O ATOM 0 H SER A 8 -18.359 -16.010 -4.648 1.00 0.00 H new ATOM 0 HA SER A 8 -18.700 -15.219 -7.478 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.886 -13.560 -4.946 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.386 -12.826 -6.457 1.00 0.00 H new ATOM 0 HG SER A 8 -20.679 -12.694 -6.133 1.00 0.00 H new ATOM 77 N ARG A 9 -16.287 -14.589 -7.695 1.00 0.00 N ATOM 78 CA ARG A 9 -14.846 -14.456 -7.866 1.00 0.00 C ATOM 79 C ARG A 9 -14.332 -13.191 -7.186 1.00 0.00 C ATOM 80 O ARG A 9 -15.034 -12.183 -7.118 1.00 0.00 O ATOM 81 CB ARG A 9 -14.488 -14.429 -9.353 1.00 0.00 C ATOM 82 CG ARG A 9 -14.334 -15.811 -9.968 1.00 0.00 C ATOM 83 CD ARG A 9 -15.669 -16.363 -10.440 1.00 0.00 C ATOM 84 NE ARG A 9 -15.510 -17.578 -11.234 1.00 0.00 N ATOM 85 CZ ARG A 9 -16.481 -18.109 -11.969 1.00 0.00 C ATOM 86 NH1 ARG A 9 -17.675 -17.534 -12.011 1.00 0.00 N ATOM 87 NH2 ARG A 9 -16.258 -19.217 -12.664 1.00 0.00 N ATOM 0 H ARG A 9 -16.828 -14.450 -8.549 1.00 0.00 H new ATOM 0 HA ARG A 9 -14.369 -15.318 -7.399 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -15.261 -13.884 -9.894 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.558 -13.877 -9.484 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.642 -15.761 -10.809 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.897 -16.490 -9.235 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -16.299 -16.575 -9.576 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -16.184 -15.607 -11.033 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.603 -18.045 -11.224 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -17.850 -16.682 -11.478 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -18.419 -17.944 -12.576 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.341 -19.662 -12.634 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.004 -19.624 -13.228 1.00 0.00 H new ATOM 101 N GLU A 10 -13.103 -13.253 -6.683 1.00 0.00 N ATOM 102 CA GLU A 10 -12.496 -12.113 -6.006 1.00 0.00 C ATOM 103 C GLU A 10 -11.112 -11.815 -6.576 1.00 0.00 C ATOM 104 O GLU A 10 -10.497 -12.665 -7.220 1.00 0.00 O ATOM 105 CB GLU A 10 -12.394 -12.378 -4.503 1.00 0.00 C ATOM 106 CG GLU A 10 -12.473 -11.119 -3.655 1.00 0.00 C ATOM 107 CD GLU A 10 -11.114 -10.492 -3.415 1.00 0.00 C ATOM 108 OE1 GLU A 10 -10.147 -11.245 -3.179 1.00 0.00 O ATOM 109 OE2 GLU A 10 -11.018 -9.248 -3.462 1.00 0.00 O ATOM 0 H GLU A 10 -12.508 -14.080 -6.732 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.133 -11.244 -6.172 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.195 -13.056 -4.207 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.453 -12.887 -4.296 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.122 -10.394 -4.147 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.933 -11.359 -2.696 1.00 0.00 H new ATOM 116 N LYS A 11 -10.628 -10.601 -6.335 1.00 0.00 N ATOM 117 CA LYS A 11 -9.317 -10.189 -6.822 1.00 0.00 C ATOM 118 C LYS A 11 -8.564 -9.400 -5.756 1.00 0.00 C ATOM 119 O LYS A 11 -9.031 -8.359 -5.295 1.00 0.00 O ATOM 120 CB LYS A 11 -9.464 -9.343 -8.089 1.00 0.00 C ATOM 121 CG LYS A 11 -9.991 -7.942 -7.828 1.00 0.00 C ATOM 122 CD LYS A 11 -10.340 -7.228 -9.122 1.00 0.00 C ATOM 123 CE LYS A 11 -9.122 -6.550 -9.731 1.00 0.00 C ATOM 124 NZ LYS A 11 -9.284 -6.329 -11.195 1.00 0.00 N ATOM 0 H LYS A 11 -11.125 -9.885 -5.805 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.745 -11.087 -7.056 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.495 -9.271 -8.582 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.136 -9.852 -8.780 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.875 -7.997 -7.192 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.242 -7.366 -7.284 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.753 -7.943 -9.833 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.114 -6.485 -8.931 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.953 -5.594 -9.236 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.238 -7.162 -9.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.433 -5.865 -11.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.420 -7.244 -11.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.113 -5.724 -11.365 1.00 0.00 H new ATOM 138 N SER A 12 -7.395 -9.902 -5.370 1.00 0.00 N ATOM 139 CA SER A 12 -6.578 -9.245 -4.356 1.00 0.00 C ATOM 140 C SER A 12 -5.769 -8.104 -4.967 1.00 0.00 C ATOM 141 O SER A 12 -5.500 -8.092 -6.168 1.00 0.00 O ATOM 142 CB SER A 12 -5.639 -10.255 -3.695 1.00 0.00 C ATOM 143 OG SER A 12 -6.352 -11.389 -3.234 1.00 0.00 O ATOM 0 H SER A 12 -6.993 -10.761 -5.744 1.00 0.00 H new ATOM 0 HA SER A 12 -7.244 -8.830 -3.599 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.875 -10.567 -4.408 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.122 -9.783 -2.860 1.00 0.00 H new ATOM 0 HG SER A 12 -5.729 -12.020 -2.817 1.00 0.00 H new ATOM 149 N HIS A 13 -5.384 -7.146 -4.129 1.00 0.00 N ATOM 150 CA HIS A 13 -4.605 -6.001 -4.585 1.00 0.00 C ATOM 151 C HIS A 13 -3.360 -5.813 -3.723 1.00 0.00 C ATOM 152 O HIS A 13 -3.368 -5.038 -2.766 1.00 0.00 O ATOM 153 CB HIS A 13 -5.457 -4.732 -4.553 1.00 0.00 C ATOM 154 CG HIS A 13 -6.463 -4.658 -5.661 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.112 -4.558 -6.990 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.816 -4.672 -5.630 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.206 -4.512 -7.730 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.253 -4.580 -6.929 1.00 0.00 N ATOM 0 H HIS A 13 -5.599 -7.140 -3.132 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.290 -6.193 -5.611 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.977 -4.677 -3.597 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.802 -3.863 -4.609 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.436 -4.742 -4.749 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.238 -4.432 -8.807 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.229 -4.566 -7.226 1.00 0.00 H new ATOM 166 N GLN A 14 -2.294 -6.527 -4.068 1.00 0.00 N ATOM 167 CA GLN A 14 -1.043 -6.439 -3.324 1.00 0.00 C ATOM 168 C GLN A 14 -0.291 -5.158 -3.671 1.00 0.00 C ATOM 169 O GLN A 14 -0.543 -4.540 -4.706 1.00 0.00 O ATOM 170 CB GLN A 14 -0.163 -7.656 -3.618 1.00 0.00 C ATOM 171 CG GLN A 14 0.922 -7.888 -2.580 1.00 0.00 C ATOM 172 CD GLN A 14 1.718 -9.152 -2.839 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.253 -9.350 -3.930 1.00 0.00 O ATOM 174 NE2 GLN A 14 1.799 -10.017 -1.835 1.00 0.00 N ATOM 0 H GLN A 14 -2.271 -7.173 -4.857 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.283 -6.421 -2.261 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.793 -8.543 -3.677 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.302 -7.530 -4.596 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.598 -7.033 -2.570 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.467 -7.946 -1.591 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.340 -9.813 -0.947 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.320 -10.886 -1.951 1.00 0.00 H new ATOM 183 N CYS A 15 0.631 -4.765 -2.800 1.00 0.00 N ATOM 184 CA CYS A 15 1.419 -3.557 -3.013 1.00 0.00 C ATOM 185 C CYS A 15 2.869 -3.904 -3.340 1.00 0.00 C ATOM 186 O CYS A 15 3.747 -3.819 -2.482 1.00 0.00 O ATOM 187 CB CYS A 15 1.365 -2.662 -1.773 1.00 0.00 C ATOM 188 SG CYS A 15 2.366 -1.146 -1.906 1.00 0.00 S ATOM 0 H CYS A 15 0.851 -5.266 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 15 0.992 -3.020 -3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.328 -2.384 -1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.705 -3.234 -0.910 1.00 0.00 H new ATOM 193 N ARG A 16 3.111 -4.293 -4.588 1.00 0.00 N ATOM 194 CA ARG A 16 4.453 -4.654 -5.029 1.00 0.00 C ATOM 195 C ARG A 16 5.475 -3.622 -4.559 1.00 0.00 C ATOM 196 O ARG A 16 6.561 -3.975 -4.101 1.00 0.00 O ATOM 197 CB ARG A 16 4.497 -4.773 -6.553 1.00 0.00 C ATOM 198 CG ARG A 16 4.085 -3.501 -7.276 1.00 0.00 C ATOM 199 CD ARG A 16 4.339 -3.603 -8.772 1.00 0.00 C ATOM 200 NE ARG A 16 3.209 -4.198 -9.480 1.00 0.00 N ATOM 201 CZ ARG A 16 3.249 -4.556 -10.759 1.00 0.00 C ATOM 202 NH1 ARG A 16 4.357 -4.381 -11.465 1.00 0.00 N ATOM 203 NH2 ARG A 16 2.179 -5.091 -11.333 1.00 0.00 N ATOM 0 H ARG A 16 2.395 -4.366 -5.311 1.00 0.00 H new ATOM 0 HA ARG A 16 4.706 -5.618 -4.589 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.508 -5.043 -6.859 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.842 -5.586 -6.864 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.027 -3.306 -7.098 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.638 -2.654 -6.869 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.536 -2.610 -9.175 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.233 -4.202 -8.948 1.00 0.00 H new ATOM 0 HE ARG A 16 2.342 -4.347 -8.965 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.182 -3.971 -11.027 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.385 -4.657 -12.447 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.325 -5.228 -10.792 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.211 -5.366 -12.315 1.00 0.00 H new ATOM 217 N GLU A 17 5.118 -2.347 -4.678 1.00 0.00 N ATOM 218 CA GLU A 17 6.005 -1.265 -4.267 1.00 0.00 C ATOM 219 C GLU A 17 6.825 -1.669 -3.044 1.00 0.00 C ATOM 220 O GLU A 17 8.031 -1.426 -2.983 1.00 0.00 O ATOM 221 CB GLU A 17 5.198 -0.003 -3.959 1.00 0.00 C ATOM 222 CG GLU A 17 4.683 0.708 -5.200 1.00 0.00 C ATOM 223 CD GLU A 17 5.780 0.985 -6.210 1.00 0.00 C ATOM 224 OE1 GLU A 17 6.748 1.690 -5.856 1.00 0.00 O ATOM 225 OE2 GLU A 17 5.670 0.497 -7.354 1.00 0.00 O ATOM 0 H GLU A 17 4.222 -2.038 -5.055 1.00 0.00 H new ATOM 0 HA GLU A 17 6.689 -1.058 -5.090 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.352 -0.269 -3.325 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.820 0.686 -3.388 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.909 0.100 -5.668 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.217 1.649 -4.908 1.00 0.00 H new ATOM 232 N CYS A 18 6.162 -2.285 -2.072 1.00 0.00 N ATOM 233 CA CYS A 18 6.826 -2.722 -0.850 1.00 0.00 C ATOM 234 C CYS A 18 6.482 -4.175 -0.533 1.00 0.00 C ATOM 235 O CYS A 18 7.361 -4.979 -0.226 1.00 0.00 O ATOM 236 CB CYS A 18 6.425 -1.825 0.322 1.00 0.00 C ATOM 237 SG CYS A 18 4.656 -1.907 0.751 1.00 0.00 S ATOM 0 H CYS A 18 5.164 -2.493 -2.107 1.00 0.00 H new ATOM 0 HA CYS A 18 7.902 -2.647 -1.005 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.013 -2.104 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.682 -0.794 0.081 1.00 0.00 H new ATOM 242 N GLY A 19 5.196 -4.503 -0.611 1.00 0.00 N ATOM 243 CA GLY A 19 4.759 -5.858 -0.330 1.00 0.00 C ATOM 244 C GLY A 19 3.749 -5.919 0.799 1.00 0.00 C ATOM 245 O GLY A 19 4.032 -6.466 1.864 1.00 0.00 O ATOM 0 H GLY A 19 4.450 -3.855 -0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.320 -6.289 -1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.624 -6.470 -0.073 1.00 0.00 H new ATOM 249 N GLU A 20 2.568 -5.354 0.566 1.00 0.00 N ATOM 250 CA GLU A 20 1.514 -5.345 1.573 1.00 0.00 C ATOM 251 C GLU A 20 0.160 -5.663 0.947 1.00 0.00 C ATOM 252 O GLU A 20 -0.054 -5.435 -0.245 1.00 0.00 O ATOM 253 CB GLU A 20 1.458 -3.985 2.272 1.00 0.00 C ATOM 254 CG GLU A 20 0.598 -3.980 3.525 1.00 0.00 C ATOM 255 CD GLU A 20 1.292 -4.617 4.713 1.00 0.00 C ATOM 256 OE1 GLU A 20 2.052 -5.586 4.507 1.00 0.00 O ATOM 257 OE2 GLU A 20 1.074 -4.146 5.849 1.00 0.00 O ATOM 0 H GLU A 20 2.318 -4.897 -0.311 1.00 0.00 H new ATOM 0 HA GLU A 20 1.744 -6.115 2.309 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.471 -3.679 2.535 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.072 -3.242 1.574 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.331 -2.953 3.773 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.332 -4.512 3.325 1.00 0.00 H new ATOM 264 N ILE A 21 -0.751 -6.191 1.757 1.00 0.00 N ATOM 265 CA ILE A 21 -2.085 -6.540 1.283 1.00 0.00 C ATOM 266 C ILE A 21 -3.156 -5.747 2.024 1.00 0.00 C ATOM 267 O ILE A 21 -3.062 -5.534 3.233 1.00 0.00 O ATOM 268 CB ILE A 21 -2.366 -8.044 1.452 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.290 -8.869 0.744 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.746 -8.389 0.911 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.218 -10.304 1.219 1.00 0.00 C ATOM 0 H ILE A 21 -0.590 -6.387 2.745 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.119 -6.289 0.223 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.342 -8.286 2.515 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.483 -8.859 -0.329 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.321 -8.395 0.897 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.930 -9.456 1.038 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.502 -7.823 1.455 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.796 -8.135 -0.148 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.434 -10.829 0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.994 -10.323 2.286 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.175 -10.795 1.040 1.00 0.00 H new ATOM 283 N PHE A 22 -4.177 -5.314 1.291 1.00 0.00 N ATOM 284 CA PHE A 22 -5.268 -4.545 1.879 1.00 0.00 C ATOM 285 C PHE A 22 -6.620 -5.142 1.499 1.00 0.00 C ATOM 286 O PHE A 22 -6.768 -5.745 0.436 1.00 0.00 O ATOM 287 CB PHE A 22 -5.196 -3.087 1.423 1.00 0.00 C ATOM 288 CG PHE A 22 -3.868 -2.439 1.693 1.00 0.00 C ATOM 289 CD1 PHE A 22 -2.763 -2.742 0.913 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.724 -1.528 2.727 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.540 -2.147 1.158 1.00 0.00 C ATOM 292 CE2 PHE A 22 -2.503 -0.931 2.977 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.409 -1.241 2.192 1.00 0.00 C ATOM 0 H PHE A 22 -4.272 -5.482 0.289 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.164 -4.585 2.963 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.404 -3.038 0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.978 -2.518 1.926 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.859 -3.451 0.104 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.575 -1.282 3.344 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.687 -2.390 0.541 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.404 -0.222 3.786 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.454 -0.776 2.387 1.00 0.00 H new ATOM 303 N PHE A 23 -7.603 -4.971 2.376 1.00 0.00 N ATOM 304 CA PHE A 23 -8.943 -5.493 2.135 1.00 0.00 C ATOM 305 C PHE A 23 -9.695 -4.621 1.134 1.00 0.00 C ATOM 306 O PHE A 23 -10.130 -5.096 0.086 1.00 0.00 O ATOM 307 CB PHE A 23 -9.726 -5.575 3.447 1.00 0.00 C ATOM 308 CG PHE A 23 -8.926 -6.133 4.589 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.420 -7.422 4.532 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.680 -5.370 5.719 1.00 0.00 C ATOM 311 CE1 PHE A 23 -7.684 -7.939 5.582 1.00 0.00 C ATOM 312 CE2 PHE A 23 -7.944 -5.881 6.771 1.00 0.00 C ATOM 313 CZ PHE A 23 -7.445 -7.167 6.702 1.00 0.00 C ATOM 0 H PHE A 23 -7.497 -4.475 3.261 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.845 -6.494 1.716 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.078 -4.578 3.713 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.609 -6.195 3.295 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.603 -8.029 3.658 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -9.068 -4.364 5.778 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.296 -8.946 5.526 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.759 -5.276 7.646 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.869 -7.568 7.523 1.00 0.00 H new ATOM 323 N GLN A 24 -9.844 -3.343 1.467 1.00 0.00 N ATOM 324 CA GLN A 24 -10.544 -2.404 0.598 1.00 0.00 C ATOM 325 C GLN A 24 -9.573 -1.716 -0.355 1.00 0.00 C ATOM 326 O GLN A 24 -8.444 -1.396 0.017 1.00 0.00 O ATOM 327 CB GLN A 24 -11.285 -1.358 1.434 1.00 0.00 C ATOM 328 CG GLN A 24 -12.543 -0.827 0.767 1.00 0.00 C ATOM 329 CD GLN A 24 -13.481 -0.149 1.747 1.00 0.00 C ATOM 330 OE1 GLN A 24 -14.544 -0.677 2.073 1.00 0.00 O ATOM 331 NE2 GLN A 24 -13.090 1.028 2.222 1.00 0.00 N ATOM 0 H GLN A 24 -9.490 -2.934 2.332 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.267 -2.965 0.007 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.551 -1.796 2.396 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.612 -0.525 1.638 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.265 -0.119 -0.013 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -13.066 -1.650 0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.200 1.428 1.924 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.679 1.532 2.885 1.00 0.00 H new ATOM 340 N TYR A 25 -10.019 -1.492 -1.586 1.00 0.00 N ATOM 341 CA TYR A 25 -9.188 -0.844 -2.594 1.00 0.00 C ATOM 342 C TYR A 25 -8.785 0.558 -2.149 1.00 0.00 C ATOM 343 O TYR A 25 -7.698 1.037 -2.472 1.00 0.00 O ATOM 344 CB TYR A 25 -9.931 -0.774 -3.929 1.00 0.00 C ATOM 345 CG TYR A 25 -9.070 -0.298 -5.077 1.00 0.00 C ATOM 346 CD1 TYR A 25 -7.983 -1.046 -5.512 1.00 0.00 C ATOM 347 CD2 TYR A 25 -9.342 0.900 -5.726 1.00 0.00 C ATOM 348 CE1 TYR A 25 -7.193 -0.615 -6.560 1.00 0.00 C ATOM 349 CE2 TYR A 25 -8.558 1.338 -6.776 1.00 0.00 C ATOM 350 CZ TYR A 25 -7.484 0.577 -7.189 1.00 0.00 C ATOM 351 OH TYR A 25 -6.700 1.011 -8.233 1.00 0.00 O ATOM 0 H TYR A 25 -10.951 -1.750 -1.910 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.283 -1.439 -2.720 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.326 -1.761 -4.167 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -10.785 -0.105 -3.825 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.752 -1.980 -5.022 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.181 1.499 -5.404 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.352 -1.209 -6.885 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.785 2.271 -7.271 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.042 1.867 -8.565 1.00 0.00 H new ATOM 361 N VAL A 26 -9.670 1.213 -1.403 1.00 0.00 N ATOM 362 CA VAL A 26 -9.408 2.559 -0.910 1.00 0.00 C ATOM 363 C VAL A 26 -8.276 2.561 0.110 1.00 0.00 C ATOM 364 O VAL A 26 -7.659 3.595 0.367 1.00 0.00 O ATOM 365 CB VAL A 26 -10.665 3.177 -0.268 1.00 0.00 C ATOM 366 CG1 VAL A 26 -10.400 4.616 0.147 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.845 3.097 -1.223 1.00 0.00 C ATOM 0 H VAL A 26 -10.575 0.832 -1.127 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.117 3.160 -1.772 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.913 2.606 0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.299 5.036 0.598 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.585 4.642 0.870 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.126 5.203 -0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.724 3.538 -0.753 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.611 3.642 -2.137 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.048 2.054 -1.464 1.00 0.00 H new ATOM 377 N SER A 27 -8.007 1.395 0.689 1.00 0.00 N ATOM 378 CA SER A 27 -6.950 1.261 1.685 1.00 0.00 C ATOM 379 C SER A 27 -5.581 1.179 1.017 1.00 0.00 C ATOM 380 O SER A 27 -4.560 1.502 1.625 1.00 0.00 O ATOM 381 CB SER A 27 -7.186 0.019 2.546 1.00 0.00 C ATOM 382 OG SER A 27 -8.405 0.118 3.262 1.00 0.00 O ATOM 0 H SER A 27 -8.507 0.529 0.485 1.00 0.00 H new ATOM 0 HA SER A 27 -6.971 2.145 2.322 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.204 -0.868 1.913 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.359 -0.105 3.245 1.00 0.00 H new ATOM 0 HG SER A 27 -8.533 -0.689 3.803 1.00 0.00 H new ATOM 388 N LEU A 28 -5.568 0.744 -0.239 1.00 0.00 N ATOM 389 CA LEU A 28 -4.325 0.619 -0.992 1.00 0.00 C ATOM 390 C LEU A 28 -3.985 1.925 -1.702 1.00 0.00 C ATOM 391 O LEU A 28 -2.907 2.487 -1.505 1.00 0.00 O ATOM 392 CB LEU A 28 -4.436 -0.516 -2.012 1.00 0.00 C ATOM 393 CG LEU A 28 -3.240 -0.698 -2.947 1.00 0.00 C ATOM 394 CD1 LEU A 28 -1.996 -1.069 -2.156 1.00 0.00 C ATOM 395 CD2 LEU A 28 -3.541 -1.755 -3.999 1.00 0.00 C ATOM 0 H LEU A 28 -6.404 0.472 -0.757 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.524 0.390 -0.289 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.594 -1.449 -1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.324 -0.345 -2.620 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.053 0.248 -3.455 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.155 -1.194 -2.838 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.769 -0.277 -1.442 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.171 -2.002 -1.620 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.679 -1.871 -4.655 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.755 -2.705 -3.509 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.406 -1.447 -4.587 1.00 0.00 H new ATOM 407 N ILE A 29 -4.910 2.402 -2.527 1.00 0.00 N ATOM 408 CA ILE A 29 -4.709 3.644 -3.264 1.00 0.00 C ATOM 409 C ILE A 29 -4.127 4.729 -2.365 1.00 0.00 C ATOM 410 O ILE A 29 -3.238 5.475 -2.772 1.00 0.00 O ATOM 411 CB ILE A 29 -6.026 4.154 -3.878 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.741 5.223 -4.935 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.939 4.703 -2.793 1.00 0.00 C ATOM 414 CD1 ILE A 29 -6.940 5.559 -5.794 1.00 0.00 C ATOM 0 H ILE A 29 -5.806 1.948 -2.702 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.005 3.424 -4.066 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.532 3.318 -4.361 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.394 6.130 -4.439 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.929 4.880 -5.577 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.866 5.059 -3.243 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.164 3.915 -2.074 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.442 5.528 -2.283 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.664 6.323 -6.520 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.274 4.664 -6.318 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.747 5.932 -5.163 1.00 0.00 H new ATOM 426 N GLU A 30 -4.635 4.809 -1.139 1.00 0.00 N ATOM 427 CA GLU A 30 -4.164 5.803 -0.181 1.00 0.00 C ATOM 428 C GLU A 30 -2.770 5.450 0.328 1.00 0.00 C ATOM 429 O GLU A 30 -1.894 6.311 0.421 1.00 0.00 O ATOM 430 CB GLU A 30 -5.137 5.910 0.996 1.00 0.00 C ATOM 431 CG GLU A 30 -6.346 6.784 0.708 1.00 0.00 C ATOM 432 CD GLU A 30 -6.027 8.265 0.789 1.00 0.00 C ATOM 433 OE1 GLU A 30 -4.920 8.658 0.368 1.00 0.00 O ATOM 434 OE2 GLU A 30 -6.887 9.030 1.274 1.00 0.00 O ATOM 0 H GLU A 30 -5.372 4.198 -0.786 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.113 6.766 -0.690 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.478 4.911 1.267 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.607 6.311 1.860 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.729 6.552 -0.286 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.138 6.547 1.418 1.00 0.00 H new ATOM 441 N HIS A 31 -2.571 4.177 0.657 1.00 0.00 N ATOM 442 CA HIS A 31 -1.283 3.709 1.157 1.00 0.00 C ATOM 443 C HIS A 31 -0.161 4.069 0.187 1.00 0.00 C ATOM 444 O HIS A 31 0.919 4.489 0.602 1.00 0.00 O ATOM 445 CB HIS A 31 -1.317 2.197 1.377 1.00 0.00 C ATOM 446 CG HIS A 31 0.042 1.567 1.421 1.00 0.00 C ATOM 447 ND1 HIS A 31 0.725 1.333 2.595 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.843 1.121 0.426 1.00 0.00 C ATOM 449 CE1 HIS A 31 1.889 0.771 2.320 1.00 0.00 C ATOM 450 NE2 HIS A 31 1.985 0.631 1.011 1.00 0.00 N ATOM 0 H HIS A 31 -3.285 3.452 0.586 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.089 4.203 2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.837 1.986 2.312 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.897 1.735 0.578 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.385 1.558 3.530 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.625 1.146 -0.631 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.635 0.476 3.043 1.00 0.00 H new ATOM 458 N GLN A 32 -0.424 3.899 -1.104 1.00 0.00 N ATOM 459 CA GLN A 32 0.565 4.204 -2.132 1.00 0.00 C ATOM 460 C GLN A 32 1.342 5.469 -1.781 1.00 0.00 C ATOM 461 O GLN A 32 2.569 5.501 -1.870 1.00 0.00 O ATOM 462 CB GLN A 32 -0.116 4.371 -3.491 1.00 0.00 C ATOM 463 CG GLN A 32 -0.273 3.067 -4.257 1.00 0.00 C ATOM 464 CD GLN A 32 -0.381 3.278 -5.754 1.00 0.00 C ATOM 465 OE1 GLN A 32 0.477 2.837 -6.518 1.00 0.00 O ATOM 466 NE2 GLN A 32 -1.440 3.957 -6.182 1.00 0.00 N ATOM 0 H GLN A 32 -1.313 3.552 -1.464 1.00 0.00 H new ATOM 0 HA GLN A 32 1.266 3.371 -2.185 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.100 4.816 -3.343 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.463 5.070 -4.095 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.579 2.421 -4.046 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.163 2.547 -3.902 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.127 4.305 -5.513 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.566 4.131 -7.179 1.00 0.00 H new ATOM 475 N VAL A 33 0.618 6.510 -1.381 1.00 0.00 N ATOM 476 CA VAL A 33 1.240 7.778 -1.016 1.00 0.00 C ATOM 477 C VAL A 33 2.568 7.553 -0.302 1.00 0.00 C ATOM 478 O VAL A 33 3.561 8.223 -0.588 1.00 0.00 O ATOM 479 CB VAL A 33 0.317 8.615 -0.110 1.00 0.00 C ATOM 480 CG1 VAL A 33 1.094 9.748 0.542 1.00 0.00 C ATOM 481 CG2 VAL A 33 -0.863 9.153 -0.904 1.00 0.00 C ATOM 0 H VAL A 33 -0.399 6.500 -1.302 1.00 0.00 H new ATOM 0 HA VAL A 33 1.418 8.323 -1.943 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.070 7.971 0.680 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.426 10.328 1.178 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.902 9.335 1.146 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.512 10.394 -0.230 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.505 9.742 -0.248 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.499 9.782 -1.716 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.433 8.321 -1.318 1.00 0.00 H new ATOM 491 N LEU A 34 2.579 6.605 0.629 1.00 0.00 N ATOM 492 CA LEU A 34 3.787 6.290 1.385 1.00 0.00 C ATOM 493 C LEU A 34 5.012 6.283 0.477 1.00 0.00 C ATOM 494 O LEU A 34 6.028 6.907 0.783 1.00 0.00 O ATOM 495 CB LEU A 34 3.640 4.933 2.075 1.00 0.00 C ATOM 496 CG LEU A 34 2.819 4.921 3.365 1.00 0.00 C ATOM 497 CD1 LEU A 34 2.550 3.492 3.813 1.00 0.00 C ATOM 498 CD2 LEU A 34 3.533 5.699 4.460 1.00 0.00 C ATOM 0 H LEU A 34 1.766 6.042 0.878 1.00 0.00 H new ATOM 0 HA LEU A 34 3.925 7.062 2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.183 4.238 1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.636 4.552 2.299 1.00 0.00 H new ATOM 0 HG LEU A 34 1.862 5.405 3.168 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.965 3.503 4.732 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.996 2.965 3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.497 2.982 3.992 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.934 5.679 5.370 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.504 5.244 4.655 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.673 6.732 4.140 1.00 0.00 H new ATOM 510 N HIS A 35 4.907 5.574 -0.643 1.00 0.00 N ATOM 511 CA HIS A 35 6.006 5.487 -1.598 1.00 0.00 C ATOM 512 C HIS A 35 5.985 6.671 -2.560 1.00 0.00 C ATOM 513 O HIS A 35 6.350 6.541 -3.728 1.00 0.00 O ATOM 514 CB HIS A 35 5.927 4.177 -2.382 1.00 0.00 C ATOM 515 CG HIS A 35 5.532 3.000 -1.543 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.294 2.537 -0.491 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.448 2.192 -1.605 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.696 1.494 0.057 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.573 1.265 -0.600 1.00 0.00 N ATOM 0 H HIS A 35 4.073 5.052 -0.911 1.00 0.00 H new ATOM 0 HA HIS A 35 6.942 5.511 -1.040 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.209 4.292 -3.194 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.896 3.978 -2.840 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.181 2.937 -0.184 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.636 2.263 -2.313 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.063 0.925 0.899 1.00 0.00 H new ATOM 527 N MET A 36 5.554 7.825 -2.061 1.00 0.00 N ATOM 528 CA MET A 36 5.485 9.032 -2.877 1.00 0.00 C ATOM 529 C MET A 36 5.896 10.258 -2.069 1.00 0.00 C ATOM 530 O MET A 36 5.199 10.664 -1.140 1.00 0.00 O ATOM 531 CB MET A 36 4.070 9.221 -3.428 1.00 0.00 C ATOM 532 CG MET A 36 3.756 8.327 -4.616 1.00 0.00 C ATOM 533 SD MET A 36 2.392 8.952 -5.615 1.00 0.00 S ATOM 534 CE MET A 36 1.016 8.041 -4.917 1.00 0.00 C ATOM 0 H MET A 36 5.247 7.950 -1.096 1.00 0.00 H new ATOM 0 HA MET A 36 6.179 8.918 -3.710 1.00 0.00 H new ATOM 0 HB2 MET A 36 3.350 9.022 -2.634 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.940 10.262 -3.723 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.645 8.233 -5.240 1.00 0.00 H new ATOM 0 HG3 MET A 36 3.511 7.327 -4.258 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.327 7.757 -5.712 1.00 0.00 H new ATOM 0 HE2 MET A 36 1.387 7.144 -4.421 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.495 8.667 -4.192 1.00 0.00 H new ATOM 544 N GLY A 37 7.034 10.845 -2.429 1.00 0.00 N ATOM 545 CA GLY A 37 7.519 12.019 -1.727 1.00 0.00 C ATOM 546 C GLY A 37 8.407 12.888 -2.595 1.00 0.00 C ATOM 547 O GLY A 37 8.106 13.119 -3.765 1.00 0.00 O ATOM 0 H GLY A 37 7.629 10.528 -3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.670 12.607 -1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.074 11.706 -0.843 1.00 0.00 H new ATOM 551 N GLN A 38 9.502 13.373 -2.019 1.00 0.00 N ATOM 552 CA GLN A 38 10.435 14.224 -2.748 1.00 0.00 C ATOM 553 C GLN A 38 11.658 13.431 -3.197 1.00 0.00 C ATOM 554 O GLN A 38 12.692 13.432 -2.529 1.00 0.00 O ATOM 555 CB GLN A 38 10.869 15.404 -1.877 1.00 0.00 C ATOM 556 CG GLN A 38 9.837 16.518 -1.803 1.00 0.00 C ATOM 557 CD GLN A 38 9.816 17.378 -3.051 1.00 0.00 C ATOM 558 OE1 GLN A 38 10.696 18.213 -3.259 1.00 0.00 O ATOM 559 NE2 GLN A 38 8.807 17.177 -3.891 1.00 0.00 N ATOM 0 H GLN A 38 9.765 13.191 -1.050 1.00 0.00 H new ATOM 0 HA GLN A 38 9.926 14.604 -3.634 1.00 0.00 H new ATOM 0 HB2 GLN A 38 11.076 15.044 -0.869 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.802 15.810 -2.268 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.849 16.083 -1.649 1.00 0.00 H new ATOM 0 HG3 GLN A 38 10.047 17.146 -0.937 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.099 16.474 -3.679 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.740 17.726 -4.748 1.00 0.00 H new ATOM 568 N LYS A 39 11.533 12.755 -4.334 1.00 0.00 N ATOM 569 CA LYS A 39 12.628 11.958 -4.875 1.00 0.00 C ATOM 570 C LYS A 39 13.073 12.494 -6.232 1.00 0.00 C ATOM 571 O LYS A 39 14.252 12.773 -6.444 1.00 0.00 O ATOM 572 CB LYS A 39 12.204 10.494 -5.007 1.00 0.00 C ATOM 573 CG LYS A 39 13.365 9.543 -5.240 1.00 0.00 C ATOM 574 CD LYS A 39 12.885 8.185 -5.725 1.00 0.00 C ATOM 575 CE LYS A 39 14.016 7.386 -6.353 1.00 0.00 C ATOM 576 NZ LYS A 39 13.719 5.927 -6.374 1.00 0.00 N ATOM 0 H LYS A 39 10.684 12.743 -4.899 1.00 0.00 H new ATOM 0 HA LYS A 39 13.469 12.025 -4.184 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.676 10.194 -4.102 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.498 10.402 -5.833 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.047 9.972 -5.974 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.928 9.422 -4.315 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.464 7.627 -4.889 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.085 8.319 -6.453 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.187 7.737 -7.371 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.937 7.561 -5.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.514 5.417 -6.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.581 5.587 -5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.854 5.757 -6.926 1.00 0.00 H new ATOM 590 N ASN A 40 12.120 12.638 -7.148 1.00 0.00 N ATOM 591 CA ASN A 40 12.414 13.141 -8.484 1.00 0.00 C ATOM 592 C ASN A 40 12.304 14.662 -8.529 1.00 0.00 C ATOM 593 O ASN A 40 11.276 15.232 -8.162 1.00 0.00 O ATOM 594 CB ASN A 40 11.461 12.520 -9.507 1.00 0.00 C ATOM 595 CG ASN A 40 10.042 13.035 -9.364 1.00 0.00 C ATOM 596 OD1 ASN A 40 9.617 13.928 -10.097 1.00 0.00 O ATOM 597 ND2 ASN A 40 9.302 12.473 -8.415 1.00 0.00 N ATOM 0 H ASN A 40 11.138 12.413 -6.989 1.00 0.00 H new ATOM 0 HA ASN A 40 13.437 12.860 -8.733 1.00 0.00 H new ATOM 0 HB2 ASN A 40 11.822 12.734 -10.513 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.464 11.436 -9.391 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.340 12.779 -8.271 1.00 0.00 H new ATOM 0 HD22 ASN A 40 9.696 11.736 -7.831 1.00 0.00 H new ATOM 604 N SER A 41 13.370 15.315 -8.981 1.00 0.00 N ATOM 605 CA SER A 41 13.395 16.770 -9.071 1.00 0.00 C ATOM 606 C SER A 41 12.947 17.237 -10.453 1.00 0.00 C ATOM 607 O SER A 41 13.769 17.486 -11.333 1.00 0.00 O ATOM 608 CB SER A 41 14.800 17.296 -8.773 1.00 0.00 C ATOM 609 OG SER A 41 15.287 16.783 -7.546 1.00 0.00 O ATOM 0 H SER A 41 14.228 14.859 -9.291 1.00 0.00 H new ATOM 0 HA SER A 41 12.701 17.167 -8.330 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.475 17.016 -9.581 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.783 18.385 -8.734 1.00 0.00 H new ATOM 0 HG SER A 41 16.187 17.133 -7.379 1.00 0.00 H new ATOM 615 N GLY A 42 11.635 17.353 -10.635 1.00 0.00 N ATOM 616 CA GLY A 42 11.099 17.789 -11.911 1.00 0.00 C ATOM 617 C GLY A 42 10.394 19.127 -11.817 1.00 0.00 C ATOM 618 O GLY A 42 11.013 20.187 -11.908 1.00 0.00 O ATOM 0 H GLY A 42 10.934 17.153 -9.922 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.909 17.859 -12.637 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.401 17.039 -12.284 1.00 0.00 H new ATOM 622 N PRO A 43 9.066 19.089 -11.632 1.00 0.00 N ATOM 623 CA PRO A 43 8.247 20.300 -11.523 1.00 0.00 C ATOM 624 C PRO A 43 8.504 21.059 -10.226 1.00 0.00 C ATOM 625 O PRO A 43 7.959 22.141 -10.010 1.00 0.00 O ATOM 626 CB PRO A 43 6.814 19.763 -11.553 1.00 0.00 C ATOM 627 CG PRO A 43 6.923 18.364 -11.051 1.00 0.00 C ATOM 628 CD PRO A 43 8.262 17.861 -11.515 1.00 0.00 C ATOM 0 HA PRO A 43 8.466 21.013 -12.318 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.154 20.359 -10.923 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.402 19.791 -12.562 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.850 18.333 -9.964 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.116 17.745 -11.443 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.698 17.162 -10.801 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.186 17.338 -12.468 1.00 0.00 H new ATOM 636 N SER A 44 9.339 20.485 -9.365 1.00 0.00 N ATOM 637 CA SER A 44 9.666 21.106 -8.087 1.00 0.00 C ATOM 638 C SER A 44 9.713 22.625 -8.218 1.00 0.00 C ATOM 639 O SER A 44 10.698 23.188 -8.696 1.00 0.00 O ATOM 640 CB SER A 44 11.009 20.585 -7.572 1.00 0.00 C ATOM 641 OG SER A 44 12.039 20.804 -8.520 1.00 0.00 O ATOM 0 H SER A 44 9.801 19.591 -9.530 1.00 0.00 H new ATOM 0 HA SER A 44 8.885 20.844 -7.373 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.261 21.083 -6.636 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.930 19.520 -7.356 1.00 0.00 H new ATOM 0 HG SER A 44 11.938 21.696 -8.912 1.00 0.00 H new ATOM 647 N SER A 45 8.640 23.283 -7.789 1.00 0.00 N ATOM 648 CA SER A 45 8.556 24.737 -7.862 1.00 0.00 C ATOM 649 C SER A 45 7.981 25.313 -6.571 1.00 0.00 C ATOM 650 O SER A 45 7.365 24.600 -5.781 1.00 0.00 O ATOM 651 CB SER A 45 7.693 25.161 -9.051 1.00 0.00 C ATOM 652 OG SER A 45 6.356 24.719 -8.894 1.00 0.00 O ATOM 0 H SER A 45 7.818 22.832 -7.388 1.00 0.00 H new ATOM 0 HA SER A 45 9.565 25.128 -7.997 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.711 26.246 -9.149 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.109 24.751 -9.971 1.00 0.00 H new ATOM 0 HG SER A 45 5.824 25.004 -9.666 1.00 0.00 H new ATOM 658 N GLY A 46 8.189 26.610 -6.364 1.00 0.00 N ATOM 659 CA GLY A 46 7.686 27.261 -5.169 1.00 0.00 C ATOM 660 C GLY A 46 6.648 28.321 -5.479 1.00 0.00 C ATOM 661 O GLY A 46 5.919 28.177 -6.459 1.00 0.00 O ATOM 0 H GLY A 46 8.697 27.221 -7.003 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.250 26.512 -4.508 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.517 27.717 -4.630 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 181 3.333 -0.251 -0.149 1.00 0.00 ZN