USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 284 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 13 SER OG : rot 100:sc= -0.017 USER MOD Set 1.2: A 25 SER OG : rot -1:sc= 0.524 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 13:sc= 0.226! 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 49:sc= 0.68 USER MOD Single : A 12 THR OG1 : rot 92:sc= 1.18 USER MOD Single : A 16 GLN : amide:sc= -1.38 K(o=-1.4,f=-2.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -4.36! C(o=-4.4!,f=-4.9!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.018 USER MOD Single : A 32 GLN : amide:sc= -1.45 K(o=-1.4,f=-2.4!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.791 -19.737 10.348 1.00 0.00 N ATOM 2 CA GLY A 1 -17.766 -20.649 10.822 1.00 0.00 C ATOM 3 C GLY A 1 -16.712 -19.952 11.659 1.00 0.00 C ATOM 4 O GLY A 1 -16.414 -20.378 12.774 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.487 -20.262 9.781 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.267 -19.297 11.161 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.354 -18.998 9.761 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.231 -21.438 11.413 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.288 -21.129 9.968 1.00 0.00 H new ATOM 8 N SER A 2 -16.144 -18.878 11.118 1.00 0.00 N ATOM 9 CA SER A 2 -15.113 -18.124 11.821 1.00 0.00 C ATOM 10 C SER A 2 -15.123 -16.660 11.391 1.00 0.00 C ATOM 11 O SER A 2 -15.388 -16.344 10.232 1.00 0.00 O ATOM 12 CB SER A 2 -13.735 -18.735 11.557 1.00 0.00 C ATOM 13 OG SER A 2 -13.478 -18.831 10.166 1.00 0.00 O ATOM 0 H SER A 2 -16.380 -18.511 10.196 1.00 0.00 H new ATOM 0 HA SER A 2 -15.326 -18.173 12.889 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.966 -18.125 12.031 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.680 -19.725 12.009 1.00 0.00 H new ATOM 0 HG SER A 2 -12.591 -19.223 10.023 1.00 0.00 H new ATOM 19 N SER A 3 -14.831 -15.771 12.336 1.00 0.00 N ATOM 20 CA SER A 3 -14.810 -14.340 12.057 1.00 0.00 C ATOM 21 C SER A 3 -13.960 -14.038 10.827 1.00 0.00 C ATOM 22 O SER A 3 -12.812 -14.470 10.730 1.00 0.00 O ATOM 23 CB SER A 3 -14.269 -13.572 13.265 1.00 0.00 C ATOM 24 OG SER A 3 -12.857 -13.660 13.335 1.00 0.00 O ATOM 0 H SER A 3 -14.606 -16.017 13.300 1.00 0.00 H new ATOM 0 HA SER A 3 -15.832 -14.019 11.858 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.568 -12.526 13.199 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.707 -13.971 14.180 1.00 0.00 H new ATOM 0 HG SER A 3 -12.509 -14.018 12.491 1.00 0.00 H new ATOM 30 N GLY A 4 -14.533 -13.292 9.888 1.00 0.00 N ATOM 31 CA GLY A 4 -13.815 -12.944 8.675 1.00 0.00 C ATOM 32 C GLY A 4 -14.352 -11.684 8.025 1.00 0.00 C ATOM 33 O GLY A 4 -15.072 -11.750 7.029 1.00 0.00 O ATOM 0 H GLY A 4 -15.482 -12.922 9.945 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.759 -12.807 8.908 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.881 -13.771 7.968 1.00 0.00 H new ATOM 37 N SER A 5 -14.002 -10.533 8.590 1.00 0.00 N ATOM 38 CA SER A 5 -14.458 -9.253 8.061 1.00 0.00 C ATOM 39 C SER A 5 -13.544 -8.772 6.938 1.00 0.00 C ATOM 40 O SER A 5 -12.452 -9.305 6.741 1.00 0.00 O ATOM 41 CB SER A 5 -14.508 -8.206 9.176 1.00 0.00 C ATOM 42 OG SER A 5 -15.581 -8.461 10.066 1.00 0.00 O ATOM 0 H SER A 5 -13.405 -10.461 9.414 1.00 0.00 H new ATOM 0 HA SER A 5 -15.460 -9.392 7.656 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.567 -8.210 9.725 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.620 -7.212 8.742 1.00 0.00 H new ATOM 0 HG SER A 5 -15.591 -7.780 10.770 1.00 0.00 H new ATOM 48 N SER A 6 -13.999 -7.762 6.205 1.00 0.00 N ATOM 49 CA SER A 6 -13.226 -7.211 5.098 1.00 0.00 C ATOM 50 C SER A 6 -13.281 -5.686 5.103 1.00 0.00 C ATOM 51 O SER A 6 -14.019 -5.083 5.880 1.00 0.00 O ATOM 52 CB SER A 6 -13.749 -7.748 3.765 1.00 0.00 C ATOM 53 OG SER A 6 -15.143 -7.528 3.638 1.00 0.00 O ATOM 0 H SER A 6 -14.900 -7.308 6.357 1.00 0.00 H new ATOM 0 HA SER A 6 -12.188 -7.520 5.223 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.225 -7.262 2.943 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.538 -8.815 3.691 1.00 0.00 H new ATOM 0 HG SER A 6 -15.452 -7.879 2.777 1.00 0.00 H new ATOM 59 N GLY A 7 -12.494 -5.069 4.227 1.00 0.00 N ATOM 60 CA GLY A 7 -12.468 -3.620 4.145 1.00 0.00 C ATOM 61 C GLY A 7 -13.557 -3.070 3.245 1.00 0.00 C ATOM 62 O GLY A 7 -13.999 -3.741 2.313 1.00 0.00 O ATOM 0 H GLY A 7 -11.874 -5.546 3.573 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.581 -3.201 5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.496 -3.298 3.772 1.00 0.00 H new ATOM 66 N ALA A 8 -13.993 -1.846 3.526 1.00 0.00 N ATOM 67 CA ALA A 8 -15.036 -1.206 2.735 1.00 0.00 C ATOM 68 C ALA A 8 -14.467 -0.073 1.888 1.00 0.00 C ATOM 69 O ALA A 8 -14.616 -0.063 0.667 1.00 0.00 O ATOM 70 CB ALA A 8 -16.142 -0.686 3.642 1.00 0.00 C ATOM 0 H ALA A 8 -13.639 -1.278 4.296 1.00 0.00 H new ATOM 0 HA ALA A 8 -15.455 -1.953 2.060 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -16.914 -0.210 3.038 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -16.577 -1.516 4.199 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -15.728 0.042 4.340 1.00 0.00 H new ATOM 76 N ALA A 9 -13.814 0.880 2.546 1.00 0.00 N ATOM 77 CA ALA A 9 -13.221 2.017 1.853 1.00 0.00 C ATOM 78 C ALA A 9 -12.207 1.557 0.811 1.00 0.00 C ATOM 79 O ALA A 9 -11.096 1.148 1.149 1.00 0.00 O ATOM 80 CB ALA A 9 -12.565 2.959 2.851 1.00 0.00 C ATOM 0 H ALA A 9 -13.683 0.887 3.557 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.018 2.551 1.335 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.126 3.804 2.320 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.314 3.322 3.555 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.784 2.427 3.395 1.00 0.00 H new ATOM 86 N LYS A 10 -12.596 1.626 -0.457 1.00 0.00 N ATOM 87 CA LYS A 10 -11.721 1.217 -1.550 1.00 0.00 C ATOM 88 C LYS A 10 -10.408 1.992 -1.514 1.00 0.00 C ATOM 89 O LYS A 10 -9.329 1.403 -1.438 1.00 0.00 O ATOM 90 CB LYS A 10 -12.416 1.434 -2.896 1.00 0.00 C ATOM 91 CG LYS A 10 -13.222 0.234 -3.364 1.00 0.00 C ATOM 92 CD LYS A 10 -14.431 -0.006 -2.476 1.00 0.00 C ATOM 93 CE LYS A 10 -15.645 0.771 -2.963 1.00 0.00 C ATOM 94 NZ LYS A 10 -16.770 0.711 -1.990 1.00 0.00 N ATOM 0 H LYS A 10 -13.512 1.962 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.501 0.156 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.077 2.298 -2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.665 1.673 -3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.550 0.393 -4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.588 -0.653 -3.365 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -14.663 -1.071 -2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.196 0.288 -1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.366 1.811 -3.132 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.973 0.369 -3.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.577 1.253 -2.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.053 -0.279 -1.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -16.466 1.118 -1.082 1.00 0.00 H new ATOM 108 N THR A 11 -10.505 3.317 -1.568 1.00 0.00 N ATOM 109 CA THR A 11 -9.326 4.172 -1.541 1.00 0.00 C ATOM 110 C THR A 11 -8.637 4.117 -0.182 1.00 0.00 C ATOM 111 O THR A 11 -8.893 4.948 0.690 1.00 0.00 O ATOM 112 CB THR A 11 -9.685 5.635 -1.863 1.00 0.00 C ATOM 113 OG1 THR A 11 -10.687 6.105 -0.954 1.00 0.00 O ATOM 114 CG2 THR A 11 -10.188 5.768 -3.292 1.00 0.00 C ATOM 0 H THR A 11 -11.390 3.821 -1.631 1.00 0.00 H new ATOM 0 HA THR A 11 -8.646 3.796 -2.305 1.00 0.00 H new ATOM 0 HB THR A 11 -8.784 6.239 -1.755 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.424 5.887 -0.036 1.00 0.00 H new ATOM 0 HG21 THR A 11 -10.435 6.810 -3.495 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.413 5.437 -3.983 1.00 0.00 H new ATOM 0 HG23 THR A 11 -11.078 5.152 -3.423 1.00 0.00 H new ATOM 122 N THR A 12 -7.761 3.133 -0.008 1.00 0.00 N ATOM 123 CA THR A 12 -7.035 2.968 1.245 1.00 0.00 C ATOM 124 C THR A 12 -5.672 2.328 1.011 1.00 0.00 C ATOM 125 O THR A 12 -5.452 1.665 -0.003 1.00 0.00 O ATOM 126 CB THR A 12 -7.829 2.108 2.246 1.00 0.00 C ATOM 127 OG1 THR A 12 -9.188 2.556 2.307 1.00 0.00 O ATOM 128 CG2 THR A 12 -7.205 2.174 3.631 1.00 0.00 C ATOM 0 H THR A 12 -7.537 2.438 -0.720 1.00 0.00 H new ATOM 0 HA THR A 12 -6.898 3.965 1.664 1.00 0.00 H new ATOM 0 HB THR A 12 -7.803 1.074 1.903 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.729 2.049 1.666 1.00 0.00 H new ATOM 0 HG21 THR A 12 -7.783 1.559 4.320 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.181 1.804 3.587 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.203 3.206 3.980 1.00 0.00 H new ATOM 136 N SER A 13 -4.758 2.529 1.956 1.00 0.00 N ATOM 137 CA SER A 13 -3.414 1.973 1.851 1.00 0.00 C ATOM 138 C SER A 13 -3.424 0.472 2.125 1.00 0.00 C ATOM 139 O SER A 13 -2.859 0.008 3.114 1.00 0.00 O ATOM 140 CB SER A 13 -2.471 2.676 2.829 1.00 0.00 C ATOM 141 OG SER A 13 -2.645 4.081 2.785 1.00 0.00 O ATOM 0 H SER A 13 -4.924 3.073 2.803 1.00 0.00 H new ATOM 0 HA SER A 13 -3.058 2.136 0.834 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.656 2.315 3.841 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.438 2.427 2.586 1.00 0.00 H new ATOM 0 HG SER A 13 -3.205 4.365 3.537 1.00 0.00 H new ATOM 147 N GLU A 14 -4.072 -0.280 1.241 1.00 0.00 N ATOM 148 CA GLU A 14 -4.156 -1.729 1.388 1.00 0.00 C ATOM 149 C GLU A 14 -2.948 -2.412 0.754 1.00 0.00 C ATOM 150 O GLU A 14 -2.430 -1.959 -0.268 1.00 0.00 O ATOM 151 CB GLU A 14 -5.445 -2.254 0.751 1.00 0.00 C ATOM 152 CG GLU A 14 -5.441 -3.755 0.519 1.00 0.00 C ATOM 153 CD GLU A 14 -6.704 -4.244 -0.162 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.326 -3.450 -0.899 1.00 0.00 O ATOM 155 OE2 GLU A 14 -7.071 -5.420 0.042 1.00 0.00 O ATOM 0 H GLU A 14 -4.546 0.089 0.417 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.164 -1.960 2.453 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.288 -1.996 1.392 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.602 -1.748 -0.202 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.578 -4.022 -0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.327 -4.266 1.475 1.00 0.00 H new ATOM 162 N CYS A 15 -2.503 -3.503 1.367 1.00 0.00 N ATOM 163 CA CYS A 15 -1.356 -4.249 0.865 1.00 0.00 C ATOM 164 C CYS A 15 -1.787 -5.270 -0.184 1.00 0.00 C ATOM 165 O CYS A 15 -2.065 -6.425 0.137 1.00 0.00 O ATOM 166 CB CYS A 15 -0.638 -4.957 2.016 1.00 0.00 C ATOM 167 SG CYS A 15 1.070 -5.459 1.631 1.00 0.00 S ATOM 0 H CYS A 15 -2.920 -3.891 2.213 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.671 -3.541 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.624 -4.296 2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.210 -5.841 2.298 1.00 0.00 H new ATOM 172 N GLN A 16 -1.840 -4.834 -1.439 1.00 0.00 N ATOM 173 CA GLN A 16 -2.238 -5.709 -2.535 1.00 0.00 C ATOM 174 C GLN A 16 -1.482 -7.033 -2.476 1.00 0.00 C ATOM 175 O GLN A 16 -1.917 -8.031 -3.049 1.00 0.00 O ATOM 176 CB GLN A 16 -1.986 -5.024 -3.879 1.00 0.00 C ATOM 177 CG GLN A 16 -0.581 -4.463 -4.023 1.00 0.00 C ATOM 178 CD GLN A 16 -0.472 -3.031 -3.539 1.00 0.00 C ATOM 179 OE1 GLN A 16 -1.387 -2.228 -3.727 1.00 0.00 O ATOM 180 NE2 GLN A 16 0.651 -2.702 -2.911 1.00 0.00 N ATOM 0 H GLN A 16 -1.612 -3.881 -1.721 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.304 -5.915 -2.434 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.166 -5.740 -4.681 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.706 -4.215 -4.006 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.114 -5.086 -3.461 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.279 -4.513 -5.069 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.383 -3.399 -2.777 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.781 -1.752 -2.563 1.00 0.00 H new ATOM 189 N GLU A 17 -0.349 -7.032 -1.780 1.00 0.00 N ATOM 190 CA GLU A 17 0.466 -8.233 -1.649 1.00 0.00 C ATOM 191 C GLU A 17 -0.293 -9.327 -0.903 1.00 0.00 C ATOM 192 O GLU A 17 -0.506 -10.420 -1.430 1.00 0.00 O ATOM 193 CB GLU A 17 1.771 -7.913 -0.916 1.00 0.00 C ATOM 194 CG GLU A 17 2.689 -6.980 -1.688 1.00 0.00 C ATOM 195 CD GLU A 17 3.544 -6.119 -0.779 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.048 -5.071 -0.314 1.00 0.00 O ATOM 197 OE2 GLU A 17 4.710 -6.493 -0.532 1.00 0.00 O ATOM 0 H GLU A 17 0.024 -6.214 -1.299 1.00 0.00 H new ATOM 0 HA GLU A 17 0.699 -8.594 -2.651 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.535 -7.462 0.048 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.301 -8.843 -0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.336 -7.569 -2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.089 -6.337 -2.332 1.00 0.00 H new ATOM 204 N CYS A 18 -0.697 -9.026 0.326 1.00 0.00 N ATOM 205 CA CYS A 18 -1.431 -9.982 1.146 1.00 0.00 C ATOM 206 C CYS A 18 -2.906 -9.599 1.240 1.00 0.00 C ATOM 207 O CYS A 18 -3.785 -10.459 1.199 1.00 0.00 O ATOM 208 CB CYS A 18 -0.823 -10.057 2.548 1.00 0.00 C ATOM 209 SG CYS A 18 -0.670 -8.443 3.379 1.00 0.00 S ATOM 0 H CYS A 18 -0.528 -8.127 0.777 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.357 -10.961 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.437 -10.714 3.164 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.164 -10.514 2.480 1.00 0.00 H new ATOM 214 N GLY A 19 -3.168 -8.302 1.365 1.00 0.00 N ATOM 215 CA GLY A 19 -4.536 -7.827 1.462 1.00 0.00 C ATOM 216 C GLY A 19 -4.856 -7.258 2.830 1.00 0.00 C ATOM 217 O GLY A 19 -5.949 -7.466 3.357 1.00 0.00 O ATOM 0 H GLY A 19 -2.457 -7.571 1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.706 -7.062 0.705 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.219 -8.648 1.245 1.00 0.00 H new ATOM 221 N LYS A 20 -3.901 -6.537 3.407 1.00 0.00 N ATOM 222 CA LYS A 20 -4.085 -5.936 4.723 1.00 0.00 C ATOM 223 C LYS A 20 -4.304 -4.431 4.607 1.00 0.00 C ATOM 224 O LYS A 20 -3.400 -3.691 4.216 1.00 0.00 O ATOM 225 CB LYS A 20 -2.871 -6.218 5.610 1.00 0.00 C ATOM 226 CG LYS A 20 -3.205 -6.303 7.089 1.00 0.00 C ATOM 227 CD LYS A 20 -2.187 -7.141 7.844 1.00 0.00 C ATOM 228 CE LYS A 20 -2.064 -6.696 9.294 1.00 0.00 C ATOM 229 NZ LYS A 20 -0.788 -7.157 9.909 1.00 0.00 N ATOM 0 H LYS A 20 -2.991 -6.354 2.984 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.970 -6.381 5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.412 -7.155 5.295 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.130 -5.433 5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.238 -5.300 7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.198 -6.735 7.214 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.479 -8.190 7.808 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.216 -7.064 7.355 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.120 -5.609 9.346 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.905 -7.087 9.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.742 -6.834 10.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.745 -8.196 9.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.015 -6.764 9.378 1.00 0.00 H new ATOM 243 N ILE A 21 -5.507 -3.984 4.950 1.00 0.00 N ATOM 244 CA ILE A 21 -5.843 -2.567 4.887 1.00 0.00 C ATOM 245 C ILE A 21 -5.212 -1.801 6.044 1.00 0.00 C ATOM 246 O ILE A 21 -5.181 -2.281 7.177 1.00 0.00 O ATOM 247 CB ILE A 21 -7.367 -2.347 4.910 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.020 -3.021 3.701 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.688 -0.860 4.932 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.322 -4.487 3.917 1.00 0.00 C ATOM 0 H ILE A 21 -6.266 -4.583 5.275 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.445 -2.190 3.945 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.771 -2.799 5.816 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.946 -2.499 3.461 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.362 -2.917 2.838 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.769 -0.721 4.948 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.251 -0.406 5.821 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.275 -0.385 4.042 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.783 -4.899 3.020 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.396 -5.022 4.128 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.005 -4.598 4.760 1.00 0.00 H new ATOM 262 N PHE A 22 -4.711 -0.605 5.752 1.00 0.00 N ATOM 263 CA PHE A 22 -4.082 0.230 6.769 1.00 0.00 C ATOM 264 C PHE A 22 -4.669 1.638 6.756 1.00 0.00 C ATOM 265 O PHE A 22 -4.918 2.209 5.695 1.00 0.00 O ATOM 266 CB PHE A 22 -2.570 0.294 6.542 1.00 0.00 C ATOM 267 CG PHE A 22 -1.882 -1.031 6.708 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.462 -1.457 7.957 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.656 -1.851 5.614 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.830 -2.676 8.114 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.024 -3.071 5.764 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.609 -3.483 7.015 1.00 0.00 C ATOM 0 H PHE A 22 -4.728 -0.192 4.819 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.278 -0.217 7.743 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.377 0.671 5.538 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.136 1.010 7.240 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.630 -0.829 8.819 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.977 -1.533 4.633 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.510 -2.997 9.094 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.855 -3.702 4.904 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.112 -4.435 7.134 1.00 0.00 H new ATOM 282 N ARG A 23 -4.889 2.191 7.945 1.00 0.00 N ATOM 283 CA ARG A 23 -5.448 3.532 8.072 1.00 0.00 C ATOM 284 C ARG A 23 -4.719 4.514 7.160 1.00 0.00 C ATOM 285 O ARG A 23 -5.295 5.037 6.206 1.00 0.00 O ATOM 286 CB ARG A 23 -5.364 4.007 9.523 1.00 0.00 C ATOM 287 CG ARG A 23 -6.302 5.160 9.842 1.00 0.00 C ATOM 288 CD ARG A 23 -7.728 4.677 10.052 1.00 0.00 C ATOM 289 NE ARG A 23 -7.835 3.768 11.190 1.00 0.00 N ATOM 290 CZ ARG A 23 -8.959 3.572 11.871 1.00 0.00 C ATOM 291 NH1 ARG A 23 -10.065 4.218 11.530 1.00 0.00 N ATOM 292 NH2 ARG A 23 -8.977 2.728 12.894 1.00 0.00 N ATOM 0 H ARG A 23 -4.689 1.731 8.833 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.495 3.492 7.770 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.592 3.171 10.184 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.340 4.313 9.738 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.956 5.675 10.738 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.279 5.885 9.029 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.382 5.535 10.210 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.076 4.172 9.151 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.001 3.256 11.478 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.054 4.867 10.743 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.927 4.066 12.054 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.128 2.229 13.158 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.840 2.578 13.416 1.00 0.00 H new ATOM 306 N HIS A 24 -3.447 4.761 7.462 1.00 0.00 N ATOM 307 CA HIS A 24 -2.639 5.681 6.670 1.00 0.00 C ATOM 308 C HIS A 24 -1.469 4.951 6.016 1.00 0.00 C ATOM 309 O HIS A 24 -0.882 4.045 6.608 1.00 0.00 O ATOM 310 CB HIS A 24 -2.119 6.820 7.546 1.00 0.00 C ATOM 311 CG HIS A 24 -1.791 6.398 8.945 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.503 6.165 9.379 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.593 6.169 10.012 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.527 5.809 10.651 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.784 5.804 11.059 1.00 0.00 N ATOM 0 H HIS A 24 -2.955 4.337 8.249 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.270 6.096 5.884 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.227 7.244 7.085 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.867 7.612 7.580 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.669 6.257 10.035 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.334 5.564 11.255 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.101 5.567 11.999 1.00 0.00 H new ATOM 323 N SER A 25 -1.136 5.352 4.793 1.00 0.00 N ATOM 324 CA SER A 25 -0.040 4.733 4.058 1.00 0.00 C ATOM 325 C SER A 25 1.082 4.316 5.004 1.00 0.00 C ATOM 326 O SER A 25 1.500 3.158 5.018 1.00 0.00 O ATOM 327 CB SER A 25 0.501 5.697 3.000 1.00 0.00 C ATOM 328 OG SER A 25 -0.420 5.856 1.936 1.00 0.00 O ATOM 0 H SER A 25 -1.610 6.103 4.291 1.00 0.00 H new ATOM 0 HA SER A 25 -0.425 3.841 3.564 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.705 6.666 3.456 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.448 5.322 2.612 1.00 0.00 H new ATOM 0 HG SER A 25 -1.206 5.294 2.097 1.00 0.00 H new ATOM 334 N SER A 26 1.566 5.269 5.795 1.00 0.00 N ATOM 335 CA SER A 26 2.642 5.004 6.742 1.00 0.00 C ATOM 336 C SER A 26 2.523 3.596 7.319 1.00 0.00 C ATOM 337 O SER A 26 3.428 2.774 7.173 1.00 0.00 O ATOM 338 CB SER A 26 2.620 6.034 7.873 1.00 0.00 C ATOM 339 OG SER A 26 2.484 7.349 7.362 1.00 0.00 O ATOM 0 H SER A 26 1.229 6.232 5.798 1.00 0.00 H new ATOM 0 HA SER A 26 3.589 5.081 6.209 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.795 5.817 8.551 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.539 5.960 8.455 1.00 0.00 H new ATOM 0 HG SER A 26 2.471 7.989 8.104 1.00 0.00 H new ATOM 345 N LEU A 27 1.400 3.326 7.975 1.00 0.00 N ATOM 346 CA LEU A 27 1.160 2.018 8.575 1.00 0.00 C ATOM 347 C LEU A 27 1.501 0.899 7.596 1.00 0.00 C ATOM 348 O LEU A 27 2.178 -0.067 7.951 1.00 0.00 O ATOM 349 CB LEU A 27 -0.300 1.897 9.017 1.00 0.00 C ATOM 350 CG LEU A 27 -0.634 2.474 10.393 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.141 2.532 10.595 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.022 1.649 11.490 1.00 0.00 C ATOM 0 H LEU A 27 0.641 3.995 8.105 1.00 0.00 H new ATOM 0 HA LEU A 27 1.806 1.922 9.448 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.926 2.393 8.275 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.574 0.842 9.011 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.241 3.489 10.446 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.361 2.945 11.579 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.587 3.165 9.828 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.557 1.527 10.522 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.226 2.074 12.463 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.341 0.622 11.439 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.104 1.659 11.355 1.00 0.00 H new ATOM 364 N LEU A 28 1.030 1.036 6.361 1.00 0.00 N ATOM 365 CA LEU A 28 1.287 0.038 5.329 1.00 0.00 C ATOM 366 C LEU A 28 2.759 0.032 4.932 1.00 0.00 C ATOM 367 O LEU A 28 3.324 -1.017 4.620 1.00 0.00 O ATOM 368 CB LEU A 28 0.416 0.310 4.101 1.00 0.00 C ATOM 369 CG LEU A 28 0.864 -0.357 2.800 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.687 -1.865 2.885 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.090 0.207 1.617 1.00 0.00 C ATOM 0 H LEU A 28 0.468 1.829 6.050 1.00 0.00 H new ATOM 0 HA LEU A 28 1.036 -0.942 5.735 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.600 -0.016 4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.377 1.387 3.939 1.00 0.00 H new ATOM 0 HG LEU A 28 1.922 -0.144 2.651 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.011 -2.323 1.950 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.286 -2.256 3.707 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.363 -2.099 3.059 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.422 -0.279 0.700 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.975 0.025 1.759 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.268 1.280 1.544 1.00 0.00 H new ATOM 383 N ILE A 29 3.376 1.208 4.948 1.00 0.00 N ATOM 384 CA ILE A 29 4.784 1.338 4.592 1.00 0.00 C ATOM 385 C ILE A 29 5.659 0.469 5.489 1.00 0.00 C ATOM 386 O ILE A 29 6.585 -0.191 5.018 1.00 0.00 O ATOM 387 CB ILE A 29 5.258 2.799 4.692 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.495 3.675 3.696 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.756 2.888 4.445 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.962 5.114 3.675 1.00 0.00 C ATOM 0 H ILE A 29 2.923 2.085 5.204 1.00 0.00 H new ATOM 0 HA ILE A 29 4.881 1.004 3.559 1.00 0.00 H new ATOM 0 HB ILE A 29 5.054 3.164 5.699 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.602 3.252 2.697 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.433 3.650 3.941 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.076 3.927 4.519 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.284 2.292 5.190 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.984 2.508 3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.377 5.676 2.947 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.830 5.554 4.663 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.016 5.150 3.400 1.00 0.00 H new ATOM 402 N GLU A 30 5.357 0.472 6.784 1.00 0.00 N ATOM 403 CA GLU A 30 6.116 -0.317 7.747 1.00 0.00 C ATOM 404 C GLU A 30 5.809 -1.804 7.594 1.00 0.00 C ATOM 405 O GLU A 30 6.686 -2.652 7.765 1.00 0.00 O ATOM 406 CB GLU A 30 5.801 0.136 9.174 1.00 0.00 C ATOM 407 CG GLU A 30 6.406 1.483 9.532 1.00 0.00 C ATOM 408 CD GLU A 30 7.914 1.504 9.379 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.613 1.078 10.321 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.395 1.948 8.315 1.00 0.00 O ATOM 0 H GLU A 30 4.593 1.012 7.190 1.00 0.00 H new ATOM 0 HA GLU A 30 7.177 -0.160 7.550 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.719 0.188 9.299 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.167 -0.615 9.874 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.969 2.254 8.897 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.145 1.732 10.561 1.00 0.00 H new ATOM 417 N HIS A 31 4.557 -2.114 7.272 1.00 0.00 N ATOM 418 CA HIS A 31 4.132 -3.498 7.097 1.00 0.00 C ATOM 419 C HIS A 31 4.795 -4.118 5.870 1.00 0.00 C ATOM 420 O HIS A 31 5.369 -5.204 5.947 1.00 0.00 O ATOM 421 CB HIS A 31 2.611 -3.574 6.962 1.00 0.00 C ATOM 422 CG HIS A 31 2.131 -4.829 6.300 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.802 -5.971 6.999 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.922 -5.116 4.994 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.414 -6.907 6.152 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.477 -6.414 4.929 1.00 0.00 N ATOM 0 H HIS A 31 3.819 -1.425 7.127 1.00 0.00 H new ATOM 0 HA HIS A 31 4.439 -4.061 7.978 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.162 -3.501 7.953 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.262 -2.715 6.390 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.851 -6.076 8.012 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.076 -4.449 4.159 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.099 -7.906 6.415 1.00 0.00 H new ATOM 434 N GLN A 32 4.710 -3.421 4.742 1.00 0.00 N ATOM 435 CA GLN A 32 5.301 -3.905 3.499 1.00 0.00 C ATOM 436 C GLN A 32 6.730 -4.385 3.727 1.00 0.00 C ATOM 437 O GLN A 32 7.157 -5.387 3.155 1.00 0.00 O ATOM 438 CB GLN A 32 5.283 -2.803 2.439 1.00 0.00 C ATOM 439 CG GLN A 32 3.891 -2.484 1.916 1.00 0.00 C ATOM 440 CD GLN A 32 3.905 -1.998 0.480 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.933 -2.047 -0.195 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.759 -1.524 0.005 1.00 0.00 N ATOM 0 H GLN A 32 4.238 -2.520 4.662 1.00 0.00 H new ATOM 0 HA GLN A 32 4.706 -4.748 3.147 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.720 -1.898 2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.916 -3.103 1.604 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.267 -3.375 1.988 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.435 -1.723 2.549 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.931 -1.502 0.600 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.707 -1.182 -0.955 1.00 0.00 H new ATOM 451 N ALA A 33 7.466 -3.662 4.565 1.00 0.00 N ATOM 452 CA ALA A 33 8.847 -4.015 4.870 1.00 0.00 C ATOM 453 C ALA A 33 8.969 -5.490 5.235 1.00 0.00 C ATOM 454 O ALA A 33 9.923 -6.161 4.841 1.00 0.00 O ATOM 455 CB ALA A 33 9.378 -3.144 5.999 1.00 0.00 C ATOM 0 H ALA A 33 7.128 -2.828 5.045 1.00 0.00 H new ATOM 0 HA ALA A 33 9.446 -3.838 3.977 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.410 -3.419 6.216 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.336 -2.096 5.701 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.768 -3.292 6.890 1.00 0.00 H new ATOM 461 N LEU A 34 7.997 -5.990 5.990 1.00 0.00 N ATOM 462 CA LEU A 34 7.995 -7.387 6.410 1.00 0.00 C ATOM 463 C LEU A 34 8.096 -8.317 5.205 1.00 0.00 C ATOM 464 O LEU A 34 8.793 -9.332 5.248 1.00 0.00 O ATOM 465 CB LEU A 34 6.727 -7.700 7.205 1.00 0.00 C ATOM 466 CG LEU A 34 5.506 -8.119 6.385 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.536 -9.615 6.110 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.222 -7.733 7.103 1.00 0.00 C ATOM 0 H LEU A 34 7.200 -5.449 6.324 1.00 0.00 H new ATOM 0 HA LEU A 34 8.864 -7.551 7.047 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.954 -8.496 7.914 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.462 -6.819 7.789 1.00 0.00 H new ATOM 0 HG LEU A 34 5.536 -7.594 5.430 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.660 -9.895 5.526 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.439 -9.864 5.553 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.531 -10.159 7.055 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.364 -8.039 6.504 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.184 -8.230 8.072 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.197 -6.653 7.248 1.00 0.00 H new ATOM 480 N HIS A 35 7.399 -7.963 4.131 1.00 0.00 N ATOM 481 CA HIS A 35 7.412 -8.765 2.912 1.00 0.00 C ATOM 482 C HIS A 35 8.820 -8.844 2.329 1.00 0.00 C ATOM 483 O HIS A 35 9.218 -9.871 1.781 1.00 0.00 O ATOM 484 CB HIS A 35 6.451 -8.177 1.878 1.00 0.00 C ATOM 485 CG HIS A 35 5.008 -8.416 2.198 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.509 -9.654 2.546 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.954 -7.567 2.223 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.210 -9.556 2.769 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.849 -8.299 2.580 1.00 0.00 N ATOM 0 H HIS A 35 6.818 -7.126 4.079 1.00 0.00 H new ATOM 0 HA HIS A 35 7.086 -9.773 3.167 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.625 -7.104 1.802 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.674 -8.606 0.901 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.057 -10.511 2.620 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.978 -6.510 2.003 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.555 -10.365 3.057 1.00 0.00 H new ATOM 497 N ALA A 36 9.567 -7.752 2.451 1.00 0.00 N ATOM 498 CA ALA A 36 10.930 -7.698 1.937 1.00 0.00 C ATOM 499 C ALA A 36 11.920 -8.269 2.947 1.00 0.00 C ATOM 500 O ALA A 36 12.949 -7.659 3.235 1.00 0.00 O ATOM 501 CB ALA A 36 11.304 -6.267 1.580 1.00 0.00 C ATOM 0 H ALA A 36 9.251 -6.893 2.901 1.00 0.00 H new ATOM 0 HA ALA A 36 10.976 -8.309 1.036 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.324 -6.242 1.198 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.621 -5.892 0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 36 11.234 -5.640 2.469 1.00 0.00 H new ATOM 507 N GLY A 37 11.602 -9.443 3.482 1.00 0.00 N ATOM 508 CA GLY A 37 12.474 -10.076 4.455 1.00 0.00 C ATOM 509 C GLY A 37 12.709 -11.543 4.155 1.00 0.00 C ATOM 510 O GLY A 37 12.446 -12.404 4.994 1.00 0.00 O ATOM 0 H GLY A 37 10.756 -9.968 3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.431 -9.554 4.474 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.037 -9.977 5.449 1.00 0.00 H new ATOM 514 N GLU A 38 13.205 -11.828 2.955 1.00 0.00 N ATOM 515 CA GLU A 38 13.473 -13.202 2.547 1.00 0.00 C ATOM 516 C GLU A 38 14.926 -13.367 2.110 1.00 0.00 C ATOM 517 O GLU A 38 15.641 -12.384 1.913 1.00 0.00 O ATOM 518 CB GLU A 38 12.537 -13.611 1.407 1.00 0.00 C ATOM 519 CG GLU A 38 12.612 -12.692 0.199 1.00 0.00 C ATOM 520 CD GLU A 38 13.675 -13.121 -0.795 1.00 0.00 C ATOM 521 OE1 GLU A 38 14.612 -13.838 -0.387 1.00 0.00 O ATOM 522 OE2 GLU A 38 13.569 -12.739 -1.979 1.00 0.00 O ATOM 0 H GLU A 38 13.429 -11.127 2.249 1.00 0.00 H new ATOM 0 HA GLU A 38 13.294 -13.850 3.405 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.780 -14.627 1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.512 -13.627 1.778 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.642 -12.671 -0.298 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.821 -11.676 0.533 1.00 0.00 H new ATOM 529 N SER A 39 15.355 -14.616 1.963 1.00 0.00 N ATOM 530 CA SER A 39 16.724 -14.910 1.554 1.00 0.00 C ATOM 531 C SER A 39 16.743 -15.692 0.244 1.00 0.00 C ATOM 532 O SER A 39 15.861 -16.508 -0.018 1.00 0.00 O ATOM 533 CB SER A 39 17.445 -15.704 2.646 1.00 0.00 C ATOM 534 OG SER A 39 18.851 -15.598 2.508 1.00 0.00 O ATOM 0 H SER A 39 14.775 -15.440 2.121 1.00 0.00 H new ATOM 0 HA SER A 39 17.243 -13.964 1.400 1.00 0.00 H new ATOM 0 HB2 SER A 39 17.144 -15.336 3.627 1.00 0.00 H new ATOM 0 HB3 SER A 39 17.149 -16.752 2.594 1.00 0.00 H new ATOM 0 HG SER A 39 19.289 -16.112 3.218 1.00 0.00 H new ATOM 540 N GLY A 40 17.758 -15.436 -0.576 1.00 0.00 N ATOM 541 CA GLY A 40 17.875 -16.123 -1.848 1.00 0.00 C ATOM 542 C GLY A 40 18.110 -15.169 -3.003 1.00 0.00 C ATOM 543 O GLY A 40 18.395 -13.986 -2.811 1.00 0.00 O ATOM 0 H GLY A 40 18.501 -14.765 -0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 40 18.697 -16.837 -1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 40 16.966 -16.696 -2.033 1.00 0.00 H new ATOM 547 N PRO A 41 17.992 -15.685 -4.235 1.00 0.00 N ATOM 548 CA PRO A 41 18.191 -14.887 -5.449 1.00 0.00 C ATOM 549 C PRO A 41 17.077 -13.869 -5.663 1.00 0.00 C ATOM 550 O PRO A 41 16.046 -14.178 -6.261 1.00 0.00 O ATOM 551 CB PRO A 41 18.181 -15.934 -6.566 1.00 0.00 C ATOM 552 CG PRO A 41 17.383 -17.066 -6.017 1.00 0.00 C ATOM 553 CD PRO A 41 17.656 -17.086 -4.539 1.00 0.00 C ATOM 0 HA PRO A 41 19.108 -14.299 -5.405 1.00 0.00 H new ATOM 0 HB2 PRO A 41 17.731 -15.537 -7.476 1.00 0.00 H new ATOM 0 HB3 PRO A 41 19.192 -16.250 -6.822 1.00 0.00 H new ATOM 0 HG2 PRO A 41 16.320 -16.927 -6.216 1.00 0.00 H new ATOM 0 HG3 PRO A 41 17.673 -18.009 -6.480 1.00 0.00 H new ATOM 0 HD2 PRO A 41 16.786 -17.422 -3.974 1.00 0.00 H new ATOM 0 HD3 PRO A 41 18.477 -17.759 -4.291 1.00 0.00 H new ATOM 561 N SER A 42 17.290 -12.653 -5.171 1.00 0.00 N ATOM 562 CA SER A 42 16.302 -11.589 -5.305 1.00 0.00 C ATOM 563 C SER A 42 16.241 -11.083 -6.743 1.00 0.00 C ATOM 564 O SER A 42 17.094 -10.308 -7.177 1.00 0.00 O ATOM 565 CB SER A 42 16.633 -10.433 -4.359 1.00 0.00 C ATOM 566 OG SER A 42 16.504 -10.830 -3.005 1.00 0.00 O ATOM 0 H SER A 42 18.139 -12.380 -4.676 1.00 0.00 H new ATOM 0 HA SER A 42 15.327 -11.997 -5.040 1.00 0.00 H new ATOM 0 HB2 SER A 42 17.650 -10.087 -4.545 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.968 -9.593 -4.560 1.00 0.00 H new ATOM 0 HG SER A 42 16.722 -10.074 -2.420 1.00 0.00 H new ATOM 572 N SER A 43 15.225 -11.526 -7.477 1.00 0.00 N ATOM 573 CA SER A 43 15.054 -11.121 -8.868 1.00 0.00 C ATOM 574 C SER A 43 14.107 -9.930 -8.974 1.00 0.00 C ATOM 575 O SER A 43 14.410 -8.938 -9.636 1.00 0.00 O ATOM 576 CB SER A 43 14.518 -12.289 -9.698 1.00 0.00 C ATOM 577 OG SER A 43 15.571 -13.132 -10.132 1.00 0.00 O ATOM 0 H SER A 43 14.508 -12.165 -7.132 1.00 0.00 H new ATOM 0 HA SER A 43 16.028 -10.824 -9.257 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.808 -12.865 -9.105 1.00 0.00 H new ATOM 0 HB3 SER A 43 13.975 -11.906 -10.562 1.00 0.00 H new ATOM 0 HG SER A 43 15.202 -13.871 -10.659 1.00 0.00 H new ATOM 583 N GLY A 44 12.956 -10.036 -8.317 1.00 0.00 N ATOM 584 CA GLY A 44 11.981 -8.962 -8.350 1.00 0.00 C ATOM 585 C GLY A 44 12.427 -7.749 -7.557 1.00 0.00 C ATOM 586 O GLY A 44 12.781 -7.895 -6.389 1.00 0.00 O ATOM 0 H GLY A 44 12.682 -10.847 -7.762 1.00 0.00 H new ATOM 0 HA2 GLY A 44 11.802 -8.670 -9.385 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.033 -9.324 -7.952 1.00 0.00 H new TER 590 GLY A 44 HETATM 591 ZN ZN A 201 1.304 -7.324 3.107 1.00 0.00 ZN