USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 302 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 Set 1.1: A 39 LYS NZ :NH3+ -164:sc=-0.00199 (180deg=-0.12) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 24 HIS :FLIP no HD1:sc= -0.397 X(o=-1.9,f=-1.7) USER MOD Set 2.2: A 25 HIS :FLIP no HD1:sc= -1.33! C(o=-4.9!,f=-1.7!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 110:sc= -0.505 USER MOD Single : A 3 SER OG : rot -54:sc= 0.661 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= -0.353 (180deg=-0.374) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 151:sc= -0.148 (180deg=-0.808) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -69:sc= -0.383 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.448 X(o=-0.45,f=-0.63) USER MOD Single : A 32 GLN : amide:sc= -0.066 K(o=-0.066,f=-1.5!) USER MOD Single : A 36 SER OG : rot -111:sc= 0.411 USER MOD Single : A 44 SER OG : rot 58:sc= 0.89 USER MOD Single : A 45 SER OG : rot -93:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.240 -27.263 -2.299 1.00 0.00 N ATOM 2 CA GLY A 1 4.565 -26.765 -0.975 1.00 0.00 C ATOM 3 C GLY A 1 3.734 -25.557 -0.590 1.00 0.00 C ATOM 4 O GLY A 1 4.164 -24.417 -0.768 1.00 0.00 O ATOM 0 H1 GLY A 1 4.835 -28.088 -2.515 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.238 -27.541 -2.329 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.414 -26.517 -3.003 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.409 -27.558 -0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.622 -26.502 -0.939 1.00 0.00 H new ATOM 8 N SER A 2 2.541 -25.806 -0.061 1.00 0.00 N ATOM 9 CA SER A 2 1.645 -24.730 0.345 1.00 0.00 C ATOM 10 C SER A 2 2.353 -23.760 1.285 1.00 0.00 C ATOM 11 O SER A 2 2.273 -22.543 1.116 1.00 0.00 O ATOM 12 CB SER A 2 0.401 -25.303 1.028 1.00 0.00 C ATOM 13 OG SER A 2 -0.380 -24.275 1.611 1.00 0.00 O ATOM 0 H SER A 2 2.172 -26.744 0.097 1.00 0.00 H new ATOM 0 HA SER A 2 1.341 -24.186 -0.550 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.198 -25.850 0.300 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.700 -26.017 1.796 1.00 0.00 H new ATOM 0 HG SER A 2 -1.212 -24.170 1.105 1.00 0.00 H new ATOM 19 N SER A 3 3.047 -24.307 2.278 1.00 0.00 N ATOM 20 CA SER A 3 3.767 -23.491 3.248 1.00 0.00 C ATOM 21 C SER A 3 2.905 -22.327 3.726 1.00 0.00 C ATOM 22 O SER A 3 3.380 -21.201 3.859 1.00 0.00 O ATOM 23 CB SER A 3 5.066 -22.961 2.637 1.00 0.00 C ATOM 24 OG SER A 3 5.831 -22.256 3.599 1.00 0.00 O ATOM 0 H SER A 3 3.126 -25.312 2.432 1.00 0.00 H new ATOM 0 HA SER A 3 4.007 -24.119 4.106 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.650 -23.791 2.240 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.836 -22.304 1.798 1.00 0.00 H new ATOM 0 HG SER A 3 5.280 -21.555 4.006 1.00 0.00 H new ATOM 30 N GLY A 4 1.631 -22.609 3.983 1.00 0.00 N ATOM 31 CA GLY A 4 0.720 -21.577 4.443 1.00 0.00 C ATOM 32 C GLY A 4 -0.711 -21.833 4.015 1.00 0.00 C ATOM 33 O GLY A 4 -1.348 -20.973 3.407 1.00 0.00 O ATOM 0 H GLY A 4 1.214 -23.534 3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.765 -21.515 5.530 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.045 -20.611 4.055 1.00 0.00 H new ATOM 37 N SER A 5 -1.218 -23.021 4.332 1.00 0.00 N ATOM 38 CA SER A 5 -2.582 -23.390 3.972 1.00 0.00 C ATOM 39 C SER A 5 -3.569 -22.935 5.042 1.00 0.00 C ATOM 40 O SER A 5 -4.627 -22.387 4.733 1.00 0.00 O ATOM 41 CB SER A 5 -2.687 -24.904 3.775 1.00 0.00 C ATOM 42 OG SER A 5 -4.015 -25.286 3.459 1.00 0.00 O ATOM 0 H SER A 5 -0.705 -23.743 4.837 1.00 0.00 H new ATOM 0 HA SER A 5 -2.833 -22.890 3.036 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.015 -25.217 2.976 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.364 -25.415 4.682 1.00 0.00 H new ATOM 0 HG SER A 5 -4.056 -26.257 3.336 1.00 0.00 H new ATOM 48 N SER A 6 -3.214 -23.165 6.302 1.00 0.00 N ATOM 49 CA SER A 6 -4.069 -22.783 7.419 1.00 0.00 C ATOM 50 C SER A 6 -3.809 -21.338 7.833 1.00 0.00 C ATOM 51 O SER A 6 -2.670 -20.871 7.817 1.00 0.00 O ATOM 52 CB SER A 6 -3.838 -23.716 8.609 1.00 0.00 C ATOM 53 OG SER A 6 -2.485 -23.678 9.031 1.00 0.00 O ATOM 0 H SER A 6 -2.340 -23.614 6.575 1.00 0.00 H new ATOM 0 HA SER A 6 -5.106 -22.869 7.096 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.488 -23.426 9.434 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.108 -24.736 8.334 1.00 0.00 H new ATOM 0 HG SER A 6 -2.363 -24.281 9.794 1.00 0.00 H new ATOM 59 N GLY A 7 -4.874 -20.633 8.203 1.00 0.00 N ATOM 60 CA GLY A 7 -4.740 -19.248 8.616 1.00 0.00 C ATOM 61 C GLY A 7 -5.584 -18.309 7.777 1.00 0.00 C ATOM 62 O GLY A 7 -5.838 -18.573 6.601 1.00 0.00 O ATOM 0 H GLY A 7 -5.827 -20.996 8.224 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.029 -19.155 9.663 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.694 -18.951 8.547 1.00 0.00 H new ATOM 66 N THR A 8 -6.023 -17.210 8.382 1.00 0.00 N ATOM 67 CA THR A 8 -6.845 -16.230 7.685 1.00 0.00 C ATOM 68 C THR A 8 -6.227 -14.839 7.760 1.00 0.00 C ATOM 69 O THR A 8 -6.125 -14.251 8.837 1.00 0.00 O ATOM 70 CB THR A 8 -8.271 -16.177 8.266 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.815 -17.499 8.348 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.174 -15.304 7.407 1.00 0.00 C ATOM 0 H THR A 8 -5.822 -16.976 9.354 1.00 0.00 H new ATOM 0 HA THR A 8 -6.896 -16.546 6.643 1.00 0.00 H new ATOM 0 HB THR A 8 -8.217 -15.743 9.265 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.721 -17.458 8.720 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.175 -15.282 7.837 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.773 -14.291 7.370 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.222 -15.712 6.398 1.00 0.00 H new ATOM 80 N GLY A 9 -5.814 -14.316 6.609 1.00 0.00 N ATOM 81 CA GLY A 9 -5.211 -12.997 6.568 1.00 0.00 C ATOM 82 C GLY A 9 -4.725 -12.625 5.181 1.00 0.00 C ATOM 83 O GLY A 9 -3.547 -12.787 4.866 1.00 0.00 O ATOM 0 H GLY A 9 -5.886 -14.782 5.705 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.938 -12.258 6.905 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.374 -12.962 7.265 1.00 0.00 H new ATOM 87 N GLU A 10 -5.635 -12.126 4.351 1.00 0.00 N ATOM 88 CA GLU A 10 -5.293 -11.733 2.989 1.00 0.00 C ATOM 89 C GLU A 10 -6.143 -10.550 2.534 1.00 0.00 C ATOM 90 O GLU A 10 -7.369 -10.644 2.461 1.00 0.00 O ATOM 91 CB GLU A 10 -5.482 -12.911 2.031 1.00 0.00 C ATOM 92 CG GLU A 10 -5.077 -12.602 0.600 1.00 0.00 C ATOM 93 CD GLU A 10 -5.261 -13.789 -0.327 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.878 -14.911 0.063 1.00 0.00 O ATOM 95 OE2 GLU A 10 -5.788 -13.594 -1.442 1.00 0.00 O ATOM 0 H GLU A 10 -6.615 -11.984 4.598 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.246 -11.431 2.978 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.898 -13.758 2.390 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.528 -13.216 2.046 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.668 -11.763 0.232 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.033 -12.289 0.581 1.00 0.00 H new ATOM 102 N LYS A 11 -5.484 -9.438 2.229 1.00 0.00 N ATOM 103 CA LYS A 11 -6.178 -8.236 1.779 1.00 0.00 C ATOM 104 C LYS A 11 -5.681 -7.804 0.404 1.00 0.00 C ATOM 105 O LYS A 11 -4.574 -8.140 -0.017 1.00 0.00 O ATOM 106 CB LYS A 11 -5.977 -7.101 2.786 1.00 0.00 C ATOM 107 CG LYS A 11 -6.980 -7.115 3.927 1.00 0.00 C ATOM 108 CD LYS A 11 -6.651 -8.195 4.944 1.00 0.00 C ATOM 109 CE LYS A 11 -5.541 -7.754 5.886 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.984 -6.658 6.791 1.00 0.00 N ATOM 0 H LYS A 11 -4.470 -9.343 2.285 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.241 -8.465 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.970 -7.166 3.198 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.047 -6.147 2.264 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.988 -6.142 4.418 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.982 -7.280 3.530 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.544 -8.438 5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.349 -9.105 4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.210 -8.605 6.481 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.682 -7.419 5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.216 -6.421 7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.227 -5.819 6.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.819 -6.968 7.328 1.00 0.00 H new ATOM 124 N PRO A 12 -6.517 -7.039 -0.315 1.00 0.00 N ATOM 125 CA PRO A 12 -6.183 -6.543 -1.653 1.00 0.00 C ATOM 126 C PRO A 12 -5.086 -5.485 -1.622 1.00 0.00 C ATOM 127 O PRO A 12 -4.713 -4.932 -2.657 1.00 0.00 O ATOM 128 CB PRO A 12 -7.499 -5.935 -2.144 1.00 0.00 C ATOM 129 CG PRO A 12 -8.234 -5.569 -0.902 1.00 0.00 C ATOM 130 CD PRO A 12 -7.852 -6.600 0.124 1.00 0.00 C ATOM 0 HA PRO A 12 -5.796 -7.334 -2.296 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.322 -5.061 -2.771 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.065 -6.648 -2.743 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.962 -4.567 -0.569 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.311 -5.568 -1.072 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.826 -6.177 1.128 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.561 -7.428 0.145 1.00 0.00 H new ATOM 138 N TYR A 13 -4.572 -5.207 -0.429 1.00 0.00 N ATOM 139 CA TYR A 13 -3.518 -4.213 -0.263 1.00 0.00 C ATOM 140 C TYR A 13 -2.287 -4.829 0.395 1.00 0.00 C ATOM 141 O TYR A 13 -2.399 -5.584 1.361 1.00 0.00 O ATOM 142 CB TYR A 13 -4.024 -3.038 0.575 1.00 0.00 C ATOM 143 CG TYR A 13 -5.290 -2.412 0.037 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.240 -1.421 -0.936 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.538 -2.811 0.502 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.395 -0.846 -1.430 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.698 -2.242 0.012 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.621 -1.259 -0.953 1.00 0.00 C ATOM 149 OH TYR A 13 -8.773 -0.689 -1.443 1.00 0.00 O ATOM 0 H TYR A 13 -4.868 -5.656 0.438 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.236 -3.851 -1.252 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.203 -3.380 1.594 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.245 -2.277 0.626 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.282 -1.095 -1.312 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.602 -3.579 1.259 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.338 -0.077 -2.186 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.660 -2.565 0.382 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.550 -1.093 -1.003 1.00 0.00 H new ATOM 159 N GLU A 14 -1.113 -4.501 -0.135 1.00 0.00 N ATOM 160 CA GLU A 14 0.139 -5.021 0.400 1.00 0.00 C ATOM 161 C GLU A 14 1.327 -4.208 -0.105 1.00 0.00 C ATOM 162 O GLU A 14 1.355 -3.781 -1.260 1.00 0.00 O ATOM 163 CB GLU A 14 0.313 -6.492 0.013 1.00 0.00 C ATOM 164 CG GLU A 14 1.392 -7.207 0.809 1.00 0.00 C ATOM 165 CD GLU A 14 1.758 -8.553 0.216 1.00 0.00 C ATOM 166 OE1 GLU A 14 1.954 -8.627 -1.015 1.00 0.00 O ATOM 167 OE2 GLU A 14 1.849 -9.534 0.984 1.00 0.00 O ATOM 0 H GLU A 14 -1.003 -3.877 -0.935 1.00 0.00 H new ATOM 0 HA GLU A 14 0.101 -4.940 1.486 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.635 -7.011 0.155 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.555 -6.554 -1.048 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.282 -6.579 0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.050 -7.347 1.834 1.00 0.00 H new ATOM 174 N CYS A 15 2.306 -3.996 0.768 1.00 0.00 N ATOM 175 CA CYS A 15 3.496 -3.233 0.413 1.00 0.00 C ATOM 176 C CYS A 15 4.504 -4.110 -0.325 1.00 0.00 C ATOM 177 O CYS A 15 4.915 -5.157 0.176 1.00 0.00 O ATOM 178 CB CYS A 15 4.141 -2.640 1.667 1.00 0.00 C ATOM 179 SG CYS A 15 5.240 -1.225 1.340 1.00 0.00 S ATOM 0 H CYS A 15 2.298 -4.342 1.727 1.00 0.00 H new ATOM 0 HA CYS A 15 3.193 -2.422 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.354 -2.325 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.711 -3.420 2.173 1.00 0.00 H new ATOM 184 N ASP A 16 4.898 -3.674 -1.516 1.00 0.00 N ATOM 185 CA ASP A 16 5.859 -4.418 -2.323 1.00 0.00 C ATOM 186 C ASP A 16 7.288 -4.109 -1.888 1.00 0.00 C ATOM 187 O ASP A 16 8.240 -4.348 -2.631 1.00 0.00 O ATOM 188 CB ASP A 16 5.680 -4.085 -3.804 1.00 0.00 C ATOM 189 CG ASP A 16 6.338 -5.106 -4.711 1.00 0.00 C ATOM 190 OD1 ASP A 16 6.025 -6.308 -4.578 1.00 0.00 O ATOM 191 OD2 ASP A 16 7.166 -4.704 -5.555 1.00 0.00 O ATOM 0 H ASP A 16 4.567 -2.809 -1.944 1.00 0.00 H new ATOM 0 HA ASP A 16 5.675 -5.482 -2.174 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.616 -4.030 -4.035 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.101 -3.100 -4.005 1.00 0.00 H new ATOM 196 N VAL A 17 7.431 -3.574 -0.679 1.00 0.00 N ATOM 197 CA VAL A 17 8.744 -3.232 -0.145 1.00 0.00 C ATOM 198 C VAL A 17 9.044 -4.021 1.124 1.00 0.00 C ATOM 199 O VAL A 17 10.107 -4.629 1.254 1.00 0.00 O ATOM 200 CB VAL A 17 8.849 -1.726 0.164 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.207 -1.398 0.764 1.00 0.00 C ATOM 202 CG2 VAL A 17 8.600 -0.907 -1.094 1.00 0.00 C ATOM 0 H VAL A 17 6.654 -3.368 -0.051 1.00 0.00 H new ATOM 0 HA VAL A 17 9.474 -3.491 -0.912 1.00 0.00 H new ATOM 0 HB VAL A 17 8.084 -1.468 0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.263 -0.330 0.976 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.341 -1.959 1.689 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.992 -1.670 0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.678 0.154 -0.858 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.341 -1.166 -1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.602 -1.122 -1.476 1.00 0.00 H new ATOM 212 N CYS A 18 8.100 -4.009 2.059 1.00 0.00 N ATOM 213 CA CYS A 18 8.262 -4.724 3.320 1.00 0.00 C ATOM 214 C CYS A 18 7.251 -5.861 3.433 1.00 0.00 C ATOM 215 O CYS A 18 7.279 -6.637 4.389 1.00 0.00 O ATOM 216 CB CYS A 18 8.100 -3.763 4.499 1.00 0.00 C ATOM 217 SG CYS A 18 6.536 -2.829 4.489 1.00 0.00 S ATOM 0 H CYS A 18 7.214 -3.512 1.967 1.00 0.00 H new ATOM 0 HA CYS A 18 9.265 -5.150 3.342 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.166 -4.330 5.428 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.931 -3.058 4.496 1.00 0.00 H new ATOM 222 N ARG A 19 6.360 -5.954 2.451 1.00 0.00 N ATOM 223 CA ARG A 19 5.340 -6.996 2.441 1.00 0.00 C ATOM 224 C ARG A 19 4.421 -6.868 3.652 1.00 0.00 C ATOM 225 O ARG A 19 4.236 -7.822 4.409 1.00 0.00 O ATOM 226 CB ARG A 19 5.993 -8.379 2.427 1.00 0.00 C ATOM 227 CG ARG A 19 6.653 -8.727 1.103 1.00 0.00 C ATOM 228 CD ARG A 19 8.049 -8.132 1.002 1.00 0.00 C ATOM 229 NE ARG A 19 9.043 -8.946 1.695 1.00 0.00 N ATOM 230 CZ ARG A 19 9.527 -10.084 1.211 1.00 0.00 C ATOM 231 NH1 ARG A 19 9.111 -10.540 0.037 1.00 0.00 N ATOM 232 NH2 ARG A 19 10.430 -10.769 1.901 1.00 0.00 N ATOM 0 H ARG A 19 6.324 -5.321 1.652 1.00 0.00 H new ATOM 0 HA ARG A 19 4.742 -6.875 1.538 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.740 -8.427 3.219 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.237 -9.131 2.655 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.710 -9.810 0.997 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.039 -8.358 0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.327 -8.036 -0.048 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.046 -7.127 1.424 1.00 0.00 H new ATOM 0 HE ARG A 19 9.384 -8.623 2.600 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.417 -10.016 -0.497 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.485 -11.414 -0.332 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.753 -10.422 2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.801 -11.643 1.528 1.00 0.00 H new ATOM 246 N LYS A 20 3.847 -5.683 3.831 1.00 0.00 N ATOM 247 CA LYS A 20 2.946 -5.429 4.949 1.00 0.00 C ATOM 248 C LYS A 20 1.490 -5.476 4.496 1.00 0.00 C ATOM 249 O LYS A 20 1.145 -4.964 3.432 1.00 0.00 O ATOM 250 CB LYS A 20 3.252 -4.068 5.578 1.00 0.00 C ATOM 251 CG LYS A 20 2.805 -3.952 7.025 1.00 0.00 C ATOM 252 CD LYS A 20 3.619 -2.914 7.779 1.00 0.00 C ATOM 253 CE LYS A 20 3.653 -3.209 9.271 1.00 0.00 C ATOM 254 NZ LYS A 20 4.288 -4.524 9.562 1.00 0.00 N ATOM 0 H LYS A 20 3.990 -4.882 3.215 1.00 0.00 H new ATOM 0 HA LYS A 20 3.102 -6.210 5.693 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.325 -3.884 5.522 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.764 -3.289 4.992 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.749 -3.683 7.060 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.904 -4.920 7.516 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.636 -2.893 7.388 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.193 -1.925 7.612 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.201 -2.419 9.785 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.637 -3.201 9.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.734 -4.494 10.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.564 -5.270 9.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.010 -4.728 8.842 1.00 0.00 H new ATOM 268 N ALA A 21 0.641 -6.093 5.312 1.00 0.00 N ATOM 269 CA ALA A 21 -0.777 -6.204 4.996 1.00 0.00 C ATOM 270 C ALA A 21 -1.598 -5.199 5.798 1.00 0.00 C ATOM 271 O ALA A 21 -1.323 -4.956 6.973 1.00 0.00 O ATOM 272 CB ALA A 21 -1.268 -7.619 5.260 1.00 0.00 C ATOM 0 H ALA A 21 0.911 -6.523 6.196 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.907 -5.978 3.938 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.329 -7.687 5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.710 -8.320 4.639 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.118 -7.866 6.311 1.00 0.00 H new ATOM 278 N PHE A 22 -2.606 -4.618 5.155 1.00 0.00 N ATOM 279 CA PHE A 22 -3.465 -3.638 5.809 1.00 0.00 C ATOM 280 C PHE A 22 -4.931 -3.881 5.459 1.00 0.00 C ATOM 281 O PHE A 22 -5.256 -4.800 4.707 1.00 0.00 O ATOM 282 CB PHE A 22 -3.060 -2.220 5.401 1.00 0.00 C ATOM 283 CG PHE A 22 -1.584 -1.965 5.505 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.719 -2.410 4.518 1.00 0.00 C ATOM 285 CD2 PHE A 22 -1.060 -1.281 6.590 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.640 -2.177 4.610 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.298 -1.044 6.687 1.00 0.00 C ATOM 288 CZ PHE A 22 1.149 -1.493 5.697 1.00 0.00 C ATOM 0 H PHE A 22 -2.848 -4.809 4.183 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.344 -3.747 6.887 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.380 -2.040 4.375 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.589 -1.504 6.030 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.112 -2.946 3.666 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.720 -0.929 7.369 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.303 -2.529 3.834 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.693 -0.508 7.537 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.211 -1.310 5.772 1.00 0.00 H new ATOM 298 N SER A 23 -5.810 -3.051 6.011 1.00 0.00 N ATOM 299 CA SER A 23 -7.241 -3.178 5.762 1.00 0.00 C ATOM 300 C SER A 23 -7.672 -2.286 4.602 1.00 0.00 C ATOM 301 O SER A 23 -8.202 -2.765 3.599 1.00 0.00 O ATOM 302 CB SER A 23 -8.033 -2.815 7.020 1.00 0.00 C ATOM 303 OG SER A 23 -7.688 -3.662 8.102 1.00 0.00 O ATOM 0 H SER A 23 -5.556 -2.284 6.633 1.00 0.00 H new ATOM 0 HA SER A 23 -7.448 -4.215 5.497 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.837 -1.777 7.290 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.101 -2.896 6.817 1.00 0.00 H new ATOM 0 HG SER A 23 -8.206 -3.408 8.894 1.00 0.00 H new ATOM 309 N HIS A 24 -7.439 -0.985 4.746 1.00 0.00 N ATOM 310 CA HIS A 24 -7.802 -0.024 3.710 1.00 0.00 C ATOM 311 C HIS A 24 -6.576 0.393 2.903 1.00 0.00 C ATOM 312 O HIS A 24 -5.454 -0.014 3.204 1.00 0.00 O ATOM 313 CB HIS A 24 -8.459 1.207 4.334 1.00 0.00 C ATOM 314 CG HIS A 24 -9.447 1.881 3.431 1.00 0.00 C ATOM 315 ND1 HIS A 24 -10.222 1.384 2.439 1.00 0.00 N flip ATOM 316 CD2 HIS A 24 -9.725 3.230 3.494 1.00 0.00 C flip ATOM 317 CE1 HIS A 24 -10.948 2.431 1.927 1.00 0.00 C flip ATOM 318 NE2 HIS A 24 -10.629 3.534 2.581 1.00 0.00 N flip ATOM 0 H HIS A 24 -7.001 -0.572 5.569 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.513 -0.504 3.037 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.963 0.913 5.255 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.684 1.922 4.609 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.274 3.929 4.183 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.663 2.364 1.121 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.015 4.462 2.410 1.00 0.00 H new ATOM 326 N HIS A 25 -6.799 1.207 1.876 1.00 0.00 N ATOM 327 CA HIS A 25 -5.712 1.680 1.025 1.00 0.00 C ATOM 328 C HIS A 25 -4.928 2.793 1.714 1.00 0.00 C ATOM 329 O HIS A 25 -3.706 2.718 1.838 1.00 0.00 O ATOM 330 CB HIS A 25 -6.262 2.179 -0.311 1.00 0.00 C ATOM 331 CG HIS A 25 -7.052 3.447 -0.197 1.00 0.00 C ATOM 332 ND1 HIS A 25 -8.222 3.708 0.432 1.00 0.00 N flip ATOM 333 CD2 HIS A 25 -6.657 4.634 -0.776 1.00 0.00 C flip ATOM 334 CE1 HIS A 25 -8.508 5.034 0.225 1.00 0.00 C flip ATOM 335 NE2 HIS A 25 -7.548 5.571 -0.507 1.00 0.00 N flip ATOM 0 H HIS A 25 -7.722 1.553 1.613 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.037 0.844 0.841 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -5.432 2.338 -1.000 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -6.894 1.405 -0.747 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.759 4.776 -1.359 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -9.377 5.554 0.600 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -7.503 6.543 -0.812 1.00 0.00 H new ATOM 343 N ALA A 26 -5.639 3.824 2.158 1.00 0.00 N ATOM 344 CA ALA A 26 -5.010 4.951 2.835 1.00 0.00 C ATOM 345 C ALA A 26 -3.873 4.484 3.738 1.00 0.00 C ATOM 346 O ALA A 26 -2.826 5.126 3.815 1.00 0.00 O ATOM 347 CB ALA A 26 -6.042 5.726 3.640 1.00 0.00 C ATOM 0 H ALA A 26 -6.651 3.902 2.061 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.589 5.610 2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.558 6.565 4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.818 6.100 2.972 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.490 5.069 4.385 1.00 0.00 H new ATOM 353 N SER A 27 -4.088 3.364 4.420 1.00 0.00 N ATOM 354 CA SER A 27 -3.082 2.814 5.322 1.00 0.00 C ATOM 355 C SER A 27 -1.804 2.468 4.564 1.00 0.00 C ATOM 356 O SER A 27 -0.707 2.865 4.960 1.00 0.00 O ATOM 357 CB SER A 27 -3.625 1.568 6.025 1.00 0.00 C ATOM 358 OG SER A 27 -3.841 0.515 5.102 1.00 0.00 O ATOM 0 H SER A 27 -4.949 2.820 4.366 1.00 0.00 H new ATOM 0 HA SER A 27 -2.846 3.571 6.070 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.922 1.244 6.793 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.560 1.810 6.530 1.00 0.00 H new ATOM 0 HG SER A 27 -4.593 0.742 4.517 1.00 0.00 H new ATOM 364 N LEU A 28 -1.953 1.726 3.473 1.00 0.00 N ATOM 365 CA LEU A 28 -0.811 1.325 2.658 1.00 0.00 C ATOM 366 C LEU A 28 -0.198 2.530 1.950 1.00 0.00 C ATOM 367 O LEU A 28 1.023 2.684 1.908 1.00 0.00 O ATOM 368 CB LEU A 28 -1.237 0.277 1.629 1.00 0.00 C ATOM 369 CG LEU A 28 -0.245 0.006 0.497 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.077 -0.499 1.054 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.825 -0.994 -0.493 1.00 0.00 C ATOM 0 H LEU A 28 -2.853 1.389 3.132 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.059 0.893 3.318 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.426 -0.661 2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.183 0.593 1.189 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.060 0.943 -0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.770 -0.686 0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.500 0.251 1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.910 -1.424 1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.105 -1.175 -1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.040 -1.931 0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.745 -0.593 -0.918 1.00 0.00 H new ATOM 383 N THR A 29 -1.054 3.382 1.395 1.00 0.00 N ATOM 384 CA THR A 29 -0.598 4.573 0.690 1.00 0.00 C ATOM 385 C THR A 29 0.195 5.490 1.615 1.00 0.00 C ATOM 386 O THR A 29 1.310 5.897 1.292 1.00 0.00 O ATOM 387 CB THR A 29 -1.780 5.362 0.096 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.241 4.725 -1.101 1.00 0.00 O ATOM 389 CG2 THR A 29 -1.375 6.796 -0.211 1.00 0.00 C ATOM 0 H THR A 29 -2.067 3.269 1.420 1.00 0.00 H new ATOM 0 HA THR A 29 0.046 4.232 -0.120 1.00 0.00 H new ATOM 0 HB THR A 29 -2.584 5.378 0.832 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.994 5.231 -1.472 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.226 7.333 -0.629 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.052 7.287 0.707 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.556 6.797 -0.931 1.00 0.00 H new ATOM 397 N GLN A 30 -0.387 5.809 2.766 1.00 0.00 N ATOM 398 CA GLN A 30 0.267 6.677 3.738 1.00 0.00 C ATOM 399 C GLN A 30 1.519 6.016 4.303 1.00 0.00 C ATOM 400 O GLN A 30 2.495 6.691 4.634 1.00 0.00 O ATOM 401 CB GLN A 30 -0.697 7.025 4.873 1.00 0.00 C ATOM 402 CG GLN A 30 -1.571 8.234 4.581 1.00 0.00 C ATOM 403 CD GLN A 30 -0.772 9.428 4.098 1.00 0.00 C ATOM 404 OE1 GLN A 30 -0.690 9.691 2.898 1.00 0.00 O ATOM 405 NE2 GLN A 30 -0.178 10.160 5.033 1.00 0.00 N ATOM 0 H GLN A 30 -1.310 5.480 3.048 1.00 0.00 H new ATOM 0 HA GLN A 30 0.562 7.594 3.228 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.336 6.165 5.072 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.123 7.213 5.781 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.312 7.968 3.827 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.118 8.508 5.483 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.272 9.906 6.016 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.373 10.977 4.768 1.00 0.00 H new ATOM 414 N HIS A 31 1.486 4.691 4.412 1.00 0.00 N ATOM 415 CA HIS A 31 2.619 3.938 4.937 1.00 0.00 C ATOM 416 C HIS A 31 3.838 4.090 4.033 1.00 0.00 C ATOM 417 O HIS A 31 4.909 4.495 4.484 1.00 0.00 O ATOM 418 CB HIS A 31 2.255 2.460 5.078 1.00 0.00 C ATOM 419 CG HIS A 31 3.434 1.541 4.989 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.176 1.161 6.087 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.999 0.925 3.924 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.147 0.352 5.702 1.00 0.00 C ATOM 423 NE2 HIS A 31 5.061 0.192 4.393 1.00 0.00 N ATOM 0 H HIS A 31 0.687 4.117 4.144 1.00 0.00 H new ATOM 0 HA HIS A 31 2.866 4.339 5.920 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.757 2.307 6.035 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.539 2.195 4.300 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.002 1.458 7.047 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.675 0.997 2.896 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.885 -0.101 6.347 1.00 0.00 H new ATOM 431 N GLN A 32 3.667 3.762 2.757 1.00 0.00 N ATOM 432 CA GLN A 32 4.755 3.861 1.791 1.00 0.00 C ATOM 433 C GLN A 32 5.615 5.091 2.064 1.00 0.00 C ATOM 434 O GLN A 32 6.826 5.074 1.845 1.00 0.00 O ATOM 435 CB GLN A 32 4.198 3.919 0.368 1.00 0.00 C ATOM 436 CG GLN A 32 3.560 2.618 -0.090 1.00 0.00 C ATOM 437 CD GLN A 32 3.404 2.542 -1.596 1.00 0.00 C ATOM 438 OE1 GLN A 32 4.137 3.192 -2.341 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.445 1.745 -2.052 1.00 0.00 N ATOM 0 H GLN A 32 2.786 3.426 2.368 1.00 0.00 H new ATOM 0 HA GLN A 32 5.380 2.974 1.893 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.458 4.717 0.309 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.004 4.180 -0.318 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.168 1.780 0.251 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.581 2.513 0.378 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.861 1.224 -1.398 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.293 1.653 -3.056 1.00 0.00 H new ATOM 448 N ARG A 33 4.981 6.156 2.542 1.00 0.00 N ATOM 449 CA ARG A 33 5.688 7.395 2.843 1.00 0.00 C ATOM 450 C ARG A 33 7.032 7.107 3.505 1.00 0.00 C ATOM 451 O ARG A 33 8.050 7.702 3.152 1.00 0.00 O ATOM 452 CB ARG A 33 4.838 8.284 3.754 1.00 0.00 C ATOM 453 CG ARG A 33 3.472 8.616 3.178 1.00 0.00 C ATOM 454 CD ARG A 33 3.520 9.869 2.317 1.00 0.00 C ATOM 455 NE ARG A 33 2.524 9.838 1.249 1.00 0.00 N ATOM 456 CZ ARG A 33 2.384 10.803 0.347 1.00 0.00 C ATOM 457 NH1 ARG A 33 3.171 11.869 0.383 1.00 0.00 N ATOM 458 NH2 ARG A 33 1.454 10.703 -0.594 1.00 0.00 N ATOM 0 H ARG A 33 3.979 6.186 2.729 1.00 0.00 H new ATOM 0 HA ARG A 33 5.870 7.918 1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.707 7.785 4.714 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.377 9.212 3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.114 7.777 2.582 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.758 8.758 3.990 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.353 10.746 2.943 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.514 9.972 1.882 1.00 0.00 H new ATOM 0 HE ARG A 33 1.902 9.031 1.193 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.887 11.950 1.105 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.061 12.608 -0.311 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.846 9.885 -0.625 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.347 11.444 -1.286 1.00 0.00 H new ATOM 472 N VAL A 34 7.027 6.191 4.468 1.00 0.00 N ATOM 473 CA VAL A 34 8.246 5.823 5.179 1.00 0.00 C ATOM 474 C VAL A 34 9.374 5.500 4.206 1.00 0.00 C ATOM 475 O VAL A 34 10.504 5.957 4.375 1.00 0.00 O ATOM 476 CB VAL A 34 8.014 4.610 6.100 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.886 4.892 7.081 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.717 3.366 5.277 1.00 0.00 C ATOM 0 H VAL A 34 6.193 5.690 4.774 1.00 0.00 H new ATOM 0 HA VAL A 34 8.530 6.682 5.787 1.00 0.00 H new ATOM 0 HB VAL A 34 8.924 4.431 6.672 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.737 4.024 7.723 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.144 5.756 7.693 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.968 5.098 6.531 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.556 2.519 5.944 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.822 3.532 4.677 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.560 3.155 4.619 1.00 0.00 H new ATOM 488 N HIS A 35 9.059 4.708 3.185 1.00 0.00 N ATOM 489 CA HIS A 35 10.047 4.324 2.183 1.00 0.00 C ATOM 490 C HIS A 35 10.327 5.479 1.226 1.00 0.00 C ATOM 491 O HIS A 35 9.624 6.489 1.234 1.00 0.00 O ATOM 492 CB HIS A 35 9.562 3.104 1.400 1.00 0.00 C ATOM 493 CG HIS A 35 9.077 1.987 2.272 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.837 1.436 3.282 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.900 1.319 2.282 1.00 0.00 C ATOM 496 CE1 HIS A 35 9.149 0.476 3.874 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.970 0.385 3.286 1.00 0.00 N ATOM 0 H HIS A 35 8.128 4.320 3.030 1.00 0.00 H new ATOM 0 HA HIS A 35 10.973 4.070 2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.757 3.408 0.732 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.375 2.738 0.773 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.783 1.725 3.533 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.062 1.489 1.623 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.492 -0.131 4.699 1.00 0.00 H new ATOM 505 N SER A 36 11.359 5.323 0.404 1.00 0.00 N ATOM 506 CA SER A 36 11.735 6.354 -0.556 1.00 0.00 C ATOM 507 C SER A 36 12.022 5.744 -1.925 1.00 0.00 C ATOM 508 O SER A 36 12.676 4.707 -2.031 1.00 0.00 O ATOM 509 CB SER A 36 12.963 7.119 -0.059 1.00 0.00 C ATOM 510 OG SER A 36 13.250 8.224 -0.899 1.00 0.00 O ATOM 0 H SER A 36 11.950 4.492 0.383 1.00 0.00 H new ATOM 0 HA SER A 36 10.899 7.046 -0.654 1.00 0.00 H new ATOM 0 HB2 SER A 36 12.791 7.467 0.959 1.00 0.00 H new ATOM 0 HB3 SER A 36 13.823 6.450 -0.026 1.00 0.00 H new ATOM 0 HG SER A 36 14.081 8.054 -1.390 1.00 0.00 H new ATOM 516 N GLY A 37 11.526 6.396 -2.972 1.00 0.00 N ATOM 517 CA GLY A 37 11.738 5.904 -4.321 1.00 0.00 C ATOM 518 C GLY A 37 13.186 6.011 -4.756 1.00 0.00 C ATOM 519 O GLY A 37 13.746 5.064 -5.307 1.00 0.00 O ATOM 0 H GLY A 37 10.981 7.256 -2.910 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.420 4.863 -4.379 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.111 6.467 -5.013 1.00 0.00 H new ATOM 523 N GLU A 38 13.794 7.167 -4.508 1.00 0.00 N ATOM 524 CA GLU A 38 15.185 7.394 -4.881 1.00 0.00 C ATOM 525 C GLU A 38 16.054 7.593 -3.643 1.00 0.00 C ATOM 526 O GLU A 38 15.652 8.257 -2.687 1.00 0.00 O ATOM 527 CB GLU A 38 15.299 8.613 -5.799 1.00 0.00 C ATOM 528 CG GLU A 38 14.722 8.386 -7.186 1.00 0.00 C ATOM 529 CD GLU A 38 15.745 7.832 -8.159 1.00 0.00 C ATOM 530 OE1 GLU A 38 16.053 6.625 -8.072 1.00 0.00 O ATOM 531 OE2 GLU A 38 16.237 8.605 -9.007 1.00 0.00 O ATOM 0 H GLU A 38 13.345 7.960 -4.051 1.00 0.00 H new ATOM 0 HA GLU A 38 15.539 6.512 -5.415 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.787 9.456 -5.335 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.349 8.890 -5.892 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.881 7.696 -7.117 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.332 9.328 -7.572 1.00 0.00 H new ATOM 538 N LYS A 39 17.249 7.011 -3.666 1.00 0.00 N ATOM 539 CA LYS A 39 18.177 7.124 -2.547 1.00 0.00 C ATOM 540 C LYS A 39 19.467 7.816 -2.978 1.00 0.00 C ATOM 541 O LYS A 39 20.046 7.510 -4.020 1.00 0.00 O ATOM 542 CB LYS A 39 18.495 5.739 -1.980 1.00 0.00 C ATOM 543 CG LYS A 39 19.719 5.715 -1.082 1.00 0.00 C ATOM 544 CD LYS A 39 19.971 4.327 -0.518 1.00 0.00 C ATOM 545 CE LYS A 39 21.439 4.121 -0.177 1.00 0.00 C ATOM 546 NZ LYS A 39 22.275 3.964 -1.399 1.00 0.00 N ATOM 0 H LYS A 39 17.597 6.456 -4.448 1.00 0.00 H new ATOM 0 HA LYS A 39 17.702 7.727 -1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.634 5.380 -1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.647 5.044 -2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.592 6.043 -1.647 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.585 6.422 -0.264 1.00 0.00 H new ATOM 0 HD2 LYS A 39 19.365 4.181 0.376 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.656 3.576 -1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 39 21.800 4.970 0.403 1.00 0.00 H new ATOM 0 HE3 LYS A 39 21.545 3.237 0.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 23.198 3.562 -1.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.796 3.327 -2.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 22.415 4.893 -1.846 1.00 0.00 H new ATOM 560 N PRO A 40 19.929 8.771 -2.157 1.00 0.00 N ATOM 561 CA PRO A 40 21.156 9.525 -2.432 1.00 0.00 C ATOM 562 C PRO A 40 22.407 8.665 -2.295 1.00 0.00 C ATOM 563 O PRO A 40 23.042 8.639 -1.241 1.00 0.00 O ATOM 564 CB PRO A 40 21.143 10.624 -1.366 1.00 0.00 C ATOM 565 CG PRO A 40 20.330 10.062 -0.252 1.00 0.00 C ATOM 566 CD PRO A 40 19.289 9.189 -0.898 1.00 0.00 C ATOM 0 HA PRO A 40 21.182 9.904 -3.454 1.00 0.00 H new ATOM 0 HB2 PRO A 40 22.153 10.867 -1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 40 20.704 11.544 -1.751 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.952 9.486 0.433 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.865 10.857 0.331 1.00 0.00 H new ATOM 0 HD2 PRO A 40 19.037 8.333 -0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 40 18.363 9.735 -1.080 1.00 0.00 H new ATOM 574 N SER A 41 22.757 7.962 -3.368 1.00 0.00 N ATOM 575 CA SER A 41 23.931 7.098 -3.366 1.00 0.00 C ATOM 576 C SER A 41 25.213 7.924 -3.325 1.00 0.00 C ATOM 577 O SER A 41 25.764 8.289 -4.363 1.00 0.00 O ATOM 578 CB SER A 41 23.930 6.198 -4.603 1.00 0.00 C ATOM 579 OG SER A 41 22.719 5.469 -4.702 1.00 0.00 O ATOM 0 H SER A 41 22.244 7.974 -4.249 1.00 0.00 H new ATOM 0 HA SER A 41 23.892 6.475 -2.472 1.00 0.00 H new ATOM 0 HB2 SER A 41 24.067 6.805 -5.498 1.00 0.00 H new ATOM 0 HB3 SER A 41 24.771 5.507 -4.554 1.00 0.00 H new ATOM 0 HG SER A 41 22.742 4.903 -5.502 1.00 0.00 H new ATOM 585 N GLY A 42 25.684 8.215 -2.116 1.00 0.00 N ATOM 586 CA GLY A 42 26.898 8.996 -1.960 1.00 0.00 C ATOM 587 C GLY A 42 27.749 8.519 -0.800 1.00 0.00 C ATOM 588 O GLY A 42 27.350 7.649 -0.026 1.00 0.00 O ATOM 0 H GLY A 42 25.247 7.924 -1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.481 8.944 -2.880 1.00 0.00 H new ATOM 0 HA3 GLY A 42 26.636 10.043 -1.808 1.00 0.00 H new ATOM 592 N PRO A 43 28.953 9.096 -0.669 1.00 0.00 N ATOM 593 CA PRO A 43 29.889 8.740 0.402 1.00 0.00 C ATOM 594 C PRO A 43 29.407 9.206 1.771 1.00 0.00 C ATOM 595 O PRO A 43 29.651 8.548 2.783 1.00 0.00 O ATOM 596 CB PRO A 43 31.174 9.473 0.008 1.00 0.00 C ATOM 597 CG PRO A 43 30.715 10.621 -0.823 1.00 0.00 C ATOM 598 CD PRO A 43 29.493 10.140 -1.555 1.00 0.00 C ATOM 0 HA PRO A 43 30.010 7.661 0.496 1.00 0.00 H new ATOM 0 HB2 PRO A 43 31.721 9.814 0.887 1.00 0.00 H new ATOM 0 HB3 PRO A 43 31.845 8.822 -0.552 1.00 0.00 H new ATOM 0 HG2 PRO A 43 30.482 11.485 -0.200 1.00 0.00 H new ATOM 0 HG3 PRO A 43 31.491 10.932 -1.522 1.00 0.00 H new ATOM 0 HD2 PRO A 43 28.775 10.945 -1.711 1.00 0.00 H new ATOM 0 HD3 PRO A 43 29.744 9.742 -2.538 1.00 0.00 H new ATOM 606 N SER A 44 28.721 10.344 1.796 1.00 0.00 N ATOM 607 CA SER A 44 28.208 10.900 3.043 1.00 0.00 C ATOM 608 C SER A 44 26.912 10.208 3.453 1.00 0.00 C ATOM 609 O SER A 44 25.931 10.863 3.806 1.00 0.00 O ATOM 610 CB SER A 44 27.972 12.405 2.896 1.00 0.00 C ATOM 611 OG SER A 44 26.768 12.666 2.196 1.00 0.00 O ATOM 0 H SER A 44 28.508 10.899 0.967 1.00 0.00 H new ATOM 0 HA SER A 44 28.952 10.731 3.821 1.00 0.00 H new ATOM 0 HB2 SER A 44 27.931 12.868 3.882 1.00 0.00 H new ATOM 0 HB3 SER A 44 28.810 12.858 2.366 1.00 0.00 H new ATOM 0 HG SER A 44 26.019 12.242 2.665 1.00 0.00 H new ATOM 617 N SER A 45 26.916 8.880 3.405 1.00 0.00 N ATOM 618 CA SER A 45 25.740 8.098 3.767 1.00 0.00 C ATOM 619 C SER A 45 26.135 6.871 4.583 1.00 0.00 C ATOM 620 O SER A 45 26.964 6.068 4.157 1.00 0.00 O ATOM 621 CB SER A 45 24.981 7.667 2.511 1.00 0.00 C ATOM 622 OG SER A 45 25.618 6.568 1.882 1.00 0.00 O ATOM 0 H SER A 45 27.721 8.323 3.119 1.00 0.00 H new ATOM 0 HA SER A 45 25.090 8.725 4.377 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.959 7.396 2.775 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.920 8.503 1.814 1.00 0.00 H new ATOM 0 HG SER A 45 26.239 6.897 1.199 1.00 0.00 H new ATOM 628 N GLY A 46 25.534 6.733 5.761 1.00 0.00 N ATOM 629 CA GLY A 46 25.835 5.602 6.620 1.00 0.00 C ATOM 630 C GLY A 46 24.588 4.856 7.054 1.00 0.00 C ATOM 631 O GLY A 46 23.920 4.263 6.209 1.00 0.00 O ATOM 0 H GLY A 46 24.844 7.384 6.136 1.00 0.00 H new ATOM 0 HA2 GLY A 46 26.500 4.917 6.094 1.00 0.00 H new ATOM 0 HA3 GLY A 46 26.371 5.952 7.502 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 181 6.465 -0.881 3.357 1.00 0.00 ZN