USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 252 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 Single : A 1 LYS N :NH3+ 158:sc= -0.16 (180deg=-0.782) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.01 K(o=-1,f=-3.8!) USER MOD Single : A 8 HIS : no HE2:sc= -1.16 X(o=-1.2,f=-1.4) USER MOD Single : A 10 THR OG1 : 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 4:sc= 1.19 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc=-0.00328 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -4.69! C(o=-6.5!,f=-4.7!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.295 5.527 -11.204 1.00 0.00 N ATOM 2 CA LYS A 1 7.038 4.350 -11.646 1.00 0.00 C ATOM 3 C LYS A 1 6.958 3.245 -10.617 1.00 0.00 C ATOM 4 O LYS A 1 7.964 2.687 -10.173 1.00 0.00 O ATOM 5 CB LYS A 1 8.511 4.749 -11.932 1.00 0.00 C ATOM 6 CG LYS A 1 9.241 5.358 -10.708 1.00 0.00 C ATOM 7 CD LYS A 1 10.399 6.301 -11.049 1.00 0.00 C ATOM 8 CE LYS A 1 10.359 6.646 -12.544 1.00 0.00 C ATOM 9 NZ LYS A 1 11.708 6.496 -13.117 1.00 0.00 N ATOM 0 H1 LYS A 1 6.649 6.368 -11.703 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.285 5.399 -11.414 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.422 5.653 -10.180 1.00 0.00 H new ATOM 0 HA LYS A 1 6.593 3.968 -12.565 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.058 3.868 -12.269 1.00 0.00 H new ATOM 0 HB3 LYS A 1 8.531 5.469 -12.751 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.515 5.902 -10.104 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.624 4.545 -10.091 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.328 7.211 -10.453 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.350 5.831 -10.799 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.657 5.991 -13.061 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.004 7.667 -12.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.683 6.729 -14.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.365 7.138 -12.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.029 5.514 -12.996 1.00 0.00 H new ATOM 25 N TYR A 2 5.741 2.903 -10.238 1.00 0.00 N ATOM 26 CA TYR A 2 5.485 1.946 -9.165 1.00 0.00 C ATOM 27 C TYR A 2 5.973 2.478 -7.839 1.00 0.00 C ATOM 28 O TYR A 2 6.967 3.203 -7.743 1.00 0.00 O ATOM 29 CB TYR A 2 6.201 0.587 -9.427 1.00 0.00 C ATOM 30 CG TYR A 2 5.623 -0.628 -8.687 1.00 0.00 C ATOM 31 CD1 TYR A 2 5.652 -0.664 -7.289 1.00 0.00 C ATOM 32 CD2 TYR A 2 5.056 -1.692 -9.393 1.00 0.00 C ATOM 33 CE1 TYR A 2 5.115 -1.751 -6.606 1.00 0.00 C ATOM 34 CE2 TYR A 2 4.519 -2.778 -8.707 1.00 0.00 C ATOM 35 CZ TYR A 2 4.548 -2.806 -7.315 1.00 0.00 C ATOM 36 OH TYR A 2 4.021 -3.874 -6.646 1.00 0.00 O ATOM 0 H TYR A 2 4.895 3.280 -10.665 1.00 0.00 H new ATOM 0 HA TYR A 2 4.406 1.793 -9.137 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.173 0.384 -10.497 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.250 0.692 -9.150 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.092 0.154 -6.738 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.034 -1.672 -10.473 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.138 -1.776 -5.527 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.080 -3.599 -9.254 1.00 0.00 H new ATOM 0 HH TYR A 2 3.665 -4.521 -7.291 1.00 0.00 H new ATOM 46 N TYR A 3 5.264 2.127 -6.781 1.00 0.00 N ATOM 47 CA TYR A 3 5.558 2.656 -5.451 1.00 0.00 C ATOM 48 C TYR A 3 5.288 1.619 -4.388 1.00 0.00 C ATOM 49 O TYR A 3 4.745 0.540 -4.653 1.00 0.00 O ATOM 50 CB TYR A 3 4.698 3.927 -5.170 1.00 0.00 C ATOM 51 CG TYR A 3 5.056 5.164 -6.011 1.00 0.00 C ATOM 52 CD1 TYR A 3 6.404 5.494 -6.195 1.00 0.00 C ATOM 53 CD2 TYR A 3 4.067 5.951 -6.605 1.00 0.00 C ATOM 54 CE1 TYR A 3 6.756 6.595 -6.971 1.00 0.00 C ATOM 55 CE2 TYR A 3 4.423 7.052 -7.381 1.00 0.00 C ATOM 56 CZ TYR A 3 5.765 7.375 -7.559 1.00 0.00 C ATOM 57 OH TYR A 3 6.109 8.459 -8.316 1.00 0.00 O ATOM 0 H TYR A 3 4.478 1.477 -6.812 1.00 0.00 H new ATOM 0 HA TYR A 3 6.615 2.922 -5.422 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.650 3.682 -5.343 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.795 4.185 -4.115 1.00 0.00 H new ATOM 0 HD1 TYR A 3 7.173 4.893 -5.734 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.025 5.706 -6.463 1.00 0.00 H new ATOM 0 HE1 TYR A 3 7.797 6.843 -7.116 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.657 7.655 -7.845 1.00 0.00 H new ATOM 0 HH TYR A 3 5.298 8.893 -8.654 1.00 0.00 H new ATOM 67 N GLY A 4 5.665 1.922 -3.160 1.00 0.00 N ATOM 68 CA GLY A 4 5.611 0.960 -2.067 1.00 0.00 C ATOM 69 C GLY A 4 4.226 0.597 -1.596 1.00 0.00 C ATOM 70 O GLY A 4 4.064 -0.198 -0.655 1.00 0.00 O ATOM 0 H GLY A 4 6.017 2.840 -2.889 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.120 0.049 -2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.170 1.363 -1.222 1.00 0.00 H new ATOM 74 N ASN A 5 3.198 1.140 -2.219 1.00 0.00 N ATOM 75 CA ASN A 5 1.822 0.753 -1.916 1.00 0.00 C ATOM 76 C ASN A 5 1.057 0.457 -3.186 1.00 0.00 C ATOM 77 O ASN A 5 -0.130 0.767 -3.320 1.00 0.00 O ATOM 78 CB ASN A 5 1.124 1.879 -1.099 1.00 0.00 C ATOM 79 CG ASN A 5 1.916 2.497 0.058 1.00 0.00 C ATOM 80 OD1 ASN A 5 2.958 2.010 0.471 1.00 0.00 O ATOM 81 ND2 ASN A 5 1.449 3.571 0.635 1.00 0.00 N ATOM 0 H ASN A 5 3.284 1.854 -2.942 1.00 0.00 H new ATOM 0 HA ASN A 5 1.837 -0.157 -1.316 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.853 2.679 -1.788 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.194 1.477 -0.696 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.952 3.990 1.417 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.581 3.991 0.304 1.00 0.00 H new ATOM 88 N GLY A 6 1.737 -0.165 -4.132 1.00 0.00 N ATOM 89 CA GLY A 6 1.153 -0.500 -5.426 1.00 0.00 C ATOM 90 C GLY A 6 0.451 0.686 -6.042 1.00 0.00 C ATOM 91 O GLY A 6 -0.592 0.562 -6.691 1.00 0.00 O ATOM 0 H GLY A 6 2.710 -0.454 -4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.935 -0.851 -6.099 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.445 -1.320 -5.305 1.00 0.00 H new ATOM 95 N VAL A 7 1.010 1.865 -5.841 1.00 0.00 N ATOM 96 CA VAL A 7 0.453 3.090 -6.411 1.00 0.00 C ATOM 97 C VAL A 7 1.138 3.440 -7.710 1.00 0.00 C ATOM 98 O VAL A 7 2.175 4.108 -7.744 1.00 0.00 O ATOM 99 CB VAL A 7 0.580 4.271 -5.369 1.00 0.00 C ATOM 100 CG1 VAL A 7 0.488 5.680 -6.003 1.00 0.00 C ATOM 101 CG2 VAL A 7 -0.451 4.279 -4.206 1.00 0.00 C ATOM 0 H VAL A 7 1.854 2.006 -5.285 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.603 2.927 -6.629 1.00 0.00 H new ATOM 0 HB VAL A 7 1.574 4.063 -4.972 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.584 6.436 -5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.290 5.805 -6.731 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.475 5.793 -6.502 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.262 5.135 -3.558 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.459 4.348 -4.614 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.355 3.359 -3.629 1.00 0.00 H new ATOM 111 N HIS A 8 0.553 3.001 -8.809 1.00 0.00 N ATOM 112 CA HIS A 8 1.157 3.161 -10.129 1.00 0.00 C ATOM 113 C HIS A 8 0.637 4.399 -10.823 1.00 0.00 C ATOM 114 O HIS A 8 -0.508 4.468 -11.278 1.00 0.00 O ATOM 115 CB HIS A 8 0.787 1.897 -10.924 1.00 0.00 C ATOM 116 CG HIS A 8 0.681 0.686 -10.043 1.00 0.00 C ATOM 117 ND1 HIS A 8 -0.485 -0.029 -9.777 1.00 0.00 N ATOM 118 CD2 HIS A 8 1.773 0.143 -9.381 1.00 0.00 C ATOM 119 CE1 HIS A 8 0.008 -0.972 -8.951 1.00 0.00 C ATOM 120 NE2 HIS A 8 1.338 -0.943 -8.666 1.00 0.00 N ATOM 0 H HIS A 8 -0.349 2.525 -8.818 1.00 0.00 H new ATOM 0 HA HIS A 8 2.237 3.282 -10.051 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -0.162 2.056 -11.436 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.539 1.720 -11.693 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -1.437 0.119 -10.111 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.787 0.511 -9.422 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.634 -1.730 -8.527 1.00 0.00 H new ATOM 129 N CYS A 9 1.490 5.402 -10.923 1.00 0.00 N ATOM 130 CA CYS A 9 1.149 6.678 -11.544 1.00 0.00 C ATOM 131 C CYS A 9 1.691 6.754 -12.952 1.00 0.00 C ATOM 132 O CYS A 9 2.903 6.611 -13.182 1.00 0.00 O ATOM 133 CB CYS A 9 1.689 7.814 -10.651 1.00 0.00 C ATOM 134 SG CYS A 9 0.354 8.907 -10.117 1.00 0.00 S ATOM 0 H CYS A 9 2.447 5.358 -10.574 1.00 0.00 H new ATOM 0 HA CYS A 9 0.067 6.779 -11.627 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.188 7.390 -9.779 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.437 8.388 -11.199 1.00 0.00 H new ATOM 139 N THR A 10 0.827 6.971 -13.925 1.00 0.00 N ATOM 140 CA THR A 10 1.262 7.174 -15.307 1.00 0.00 C ATOM 141 C THR A 10 0.459 8.253 -15.998 1.00 0.00 C ATOM 142 O THR A 10 -0.643 8.620 -15.585 1.00 0.00 O ATOM 143 CB THR A 10 1.173 5.830 -16.106 1.00 0.00 C ATOM 144 OG1 THR A 10 -0.028 5.782 -16.865 1.00 0.00 O ATOM 145 CG2 THR A 10 1.153 4.534 -15.267 1.00 0.00 C ATOM 0 H THR A 10 -0.183 7.013 -13.791 1.00 0.00 H new ATOM 0 HA THR A 10 2.300 7.506 -15.281 1.00 0.00 H new ATOM 0 HB THR A 10 2.087 5.847 -16.699 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.069 4.937 -17.360 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.090 3.672 -15.931 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.066 4.470 -14.675 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.289 4.544 -14.602 1.00 0.00 H new ATOM 153 N LYS A 11 1.023 8.788 -17.067 1.00 0.00 N ATOM 154 CA LYS A 11 0.350 9.746 -17.939 1.00 0.00 C ATOM 155 C LYS A 11 -0.305 10.864 -17.158 1.00 0.00 C ATOM 156 O LYS A 11 -1.453 11.248 -17.393 1.00 0.00 O ATOM 157 CB LYS A 11 -0.700 8.996 -18.807 1.00 0.00 C ATOM 158 CG LYS A 11 -1.980 8.620 -18.013 1.00 0.00 C ATOM 159 CD LYS A 11 -3.280 8.703 -18.817 1.00 0.00 C ATOM 160 CE LYS A 11 -3.488 10.148 -19.290 1.00 0.00 C ATOM 161 NZ LYS A 11 -4.516 10.178 -20.345 1.00 0.00 N ATOM 0 H LYS A 11 1.975 8.569 -17.361 1.00 0.00 H new ATOM 0 HA LYS A 11 1.099 10.208 -18.582 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.976 9.621 -19.656 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.249 8.090 -19.211 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.869 7.605 -17.631 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.061 9.279 -17.148 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.236 8.030 -19.673 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.122 8.383 -18.203 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.793 10.775 -18.453 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.551 10.556 -19.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.656 11.157 -20.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.207 9.592 -21.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.411 9.805 -19.968 1.00 0.00 H new ATOM 175 N SER A 12 0.431 11.394 -16.196 1.00 0.00 N ATOM 176 CA SER A 12 -0.030 12.517 -15.383 1.00 0.00 C ATOM 177 C SER A 12 -1.372 12.198 -14.761 1.00 0.00 C ATOM 178 O SER A 12 -2.434 12.670 -15.171 1.00 0.00 O ATOM 179 CB SER A 12 -0.063 13.838 -16.195 1.00 0.00 C ATOM 180 OG SER A 12 -1.049 13.867 -17.230 1.00 0.00 O ATOM 0 H SER A 12 1.364 11.062 -15.953 1.00 0.00 H new ATOM 0 HA SER A 12 0.686 12.671 -14.575 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.246 14.667 -15.511 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.919 14.002 -16.639 1.00 0.00 H new ATOM 0 HG SER A 12 -1.578 13.042 -17.201 1.00 0.00 H new ATOM 186 N GLY A 13 -1.330 11.357 -13.743 1.00 0.00 N ATOM 187 CA GLY A 13 -2.521 10.821 -13.090 1.00 0.00 C ATOM 188 C GLY A 13 -2.214 9.470 -12.479 1.00 0.00 C ATOM 189 O GLY A 13 -1.223 8.817 -12.837 1.00 0.00 O ATOM 0 H GLY A 13 -0.457 11.020 -13.337 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.863 11.509 -12.317 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.331 10.726 -13.813 1.00 0.00 H new ATOM 193 N CYS A 14 -3.046 9.014 -11.563 1.00 0.00 N ATOM 194 CA CYS A 14 -2.774 7.784 -10.823 1.00 0.00 C ATOM 195 C CYS A 14 -3.902 6.785 -10.958 1.00 0.00 C ATOM 196 O CYS A 14 -5.050 7.110 -11.268 1.00 0.00 O ATOM 197 CB CYS A 14 -2.498 8.154 -9.351 1.00 0.00 C ATOM 198 SG CYS A 14 -0.798 7.750 -8.891 1.00 0.00 S ATOM 0 H CYS A 14 -3.920 9.474 -11.308 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.896 7.292 -11.241 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.676 9.219 -9.200 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.191 7.620 -8.702 1.00 0.00 H new ATOM 203 N SER A 15 -3.570 5.526 -10.730 1.00 0.00 N ATOM 204 CA SER A 15 -4.542 4.438 -10.691 1.00 0.00 C ATOM 205 C SER A 15 -4.116 3.388 -9.689 1.00 0.00 C ATOM 206 O SER A 15 -3.489 2.379 -10.022 1.00 0.00 O ATOM 207 CB SER A 15 -4.760 3.836 -12.102 1.00 0.00 C ATOM 208 OG SER A 15 -6.126 3.491 -12.356 1.00 0.00 O ATOM 0 H SER A 15 -2.610 5.224 -10.565 1.00 0.00 H new ATOM 0 HA SER A 15 -5.501 4.839 -10.364 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.426 4.552 -12.853 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.140 2.947 -12.212 1.00 0.00 H new ATOM 0 HG SER A 15 -6.207 3.118 -13.259 1.00 0.00 H new ATOM 214 N VAL A 16 -4.447 3.626 -8.434 1.00 0.00 N ATOM 215 CA VAL A 16 -3.991 2.791 -7.327 1.00 0.00 C ATOM 216 C VAL A 16 -4.667 1.439 -7.312 1.00 0.00 C ATOM 217 O VAL A 16 -5.841 1.277 -7.655 1.00 0.00 O ATOM 218 CB VAL A 16 -4.248 3.546 -5.958 1.00 0.00 C ATOM 219 CG1 VAL A 16 -3.838 2.731 -4.708 1.00 0.00 C ATOM 220 CG2 VAL A 16 -3.564 4.930 -5.793 1.00 0.00 C ATOM 0 H VAL A 16 -5.041 4.404 -8.148 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.924 2.613 -7.461 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.327 3.685 -6.020 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.044 3.314 -3.810 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.407 1.802 -4.676 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.773 2.502 -4.756 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.815 5.346 -4.817 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.483 4.813 -5.871 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.913 5.604 -6.575 1.00 0.00 H new ATOM 230 N ASN A 17 -3.915 0.436 -6.894 1.00 0.00 N ATOM 231 CA ASN A 17 -4.441 -0.908 -6.674 1.00 0.00 C ATOM 232 C ASN A 17 -4.798 -1.095 -5.217 1.00 0.00 C ATOM 233 O ASN A 17 -3.929 -1.214 -4.346 1.00 0.00 O ATOM 234 CB ASN A 17 -3.394 -1.965 -7.130 1.00 0.00 C ATOM 235 CG ASN A 17 -3.902 -3.117 -8.003 1.00 0.00 C ATOM 236 OD1 ASN A 17 -4.158 -2.974 -9.189 1.00 0.00 O ATOM 237 ND2 ASN A 17 -4.068 -4.293 -7.459 1.00 0.00 N ATOM 0 H ASN A 17 -2.919 0.527 -6.696 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.347 -1.042 -7.265 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.606 -1.447 -7.677 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.934 -2.393 -6.239 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.406 -5.073 -8.023 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.859 -4.432 -6.470 1.00 0.00 H new ATOM 244 N TRP A 18 -6.084 -1.131 -4.927 1.00 0.00 N ATOM 245 CA TRP A 18 -6.570 -1.162 -3.547 1.00 0.00 C ATOM 246 C TRP A 18 -6.431 -2.505 -2.871 1.00 0.00 C ATOM 247 O TRP A 18 -7.005 -2.729 -1.785 1.00 0.00 O ATOM 248 CB TRP A 18 -8.074 -0.745 -3.557 1.00 0.00 C ATOM 249 CG TRP A 18 -8.281 0.776 -3.540 1.00 0.00 C ATOM 250 CD1 TRP A 18 -8.856 1.543 -4.574 1.00 0.00 C ATOM 251 CD2 TRP A 18 -7.859 1.678 -2.586 1.00 0.00 C ATOM 252 NE1 TRP A 18 -8.812 2.921 -4.281 1.00 0.00 N ATOM 253 CE2 TRP A 18 -8.187 2.978 -3.044 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.177 1.495 -1.355 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -7.851 4.106 -2.263 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -6.884 2.622 -0.587 1.00 0.00 C ATOM 257 CH2 TRP A 18 -7.200 3.910 -1.042 1.00 0.00 C ATOM 0 H TRP A 18 -6.823 -1.140 -5.630 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.952 -0.473 -2.972 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -8.553 -1.160 -4.443 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.571 -1.182 -2.691 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.277 1.127 -5.477 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.159 3.696 -4.847 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -6.892 0.508 -1.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.093 5.102 -2.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.406 2.500 0.374 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -6.936 4.766 -0.438 1.00 0.00 H new ATOM 268 N GLY A 19 -5.703 -3.432 -3.458 1.00 0.00 N ATOM 269 CA GLY A 19 -5.395 -4.702 -2.800 1.00 0.00 C ATOM 270 C GLY A 19 -3.987 -4.683 -2.249 1.00 0.00 C ATOM 271 O GLY A 19 -3.726 -5.054 -1.102 1.00 0.00 O ATOM 0 H GLY A 19 -5.308 -3.337 -4.394 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.105 -4.882 -1.993 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.503 -5.522 -3.510 1.00 0.00 H new ATOM 275 N GLU A 20 -3.056 -4.230 -3.069 1.00 0.00 N ATOM 276 CA GLU A 20 -1.670 -4.039 -2.639 1.00 0.00 C ATOM 277 C GLU A 20 -1.540 -2.988 -1.554 1.00 0.00 C ATOM 278 O GLU A 20 -0.629 -3.006 -0.723 1.00 0.00 O ATOM 279 CB GLU A 20 -0.824 -3.656 -3.885 1.00 0.00 C ATOM 280 CG GLU A 20 -0.131 -4.812 -4.680 1.00 0.00 C ATOM 281 CD GLU A 20 -0.919 -6.098 -4.938 1.00 0.00 C ATOM 282 OE1 GLU A 20 -1.189 -6.902 -4.055 1.00 0.00 O ATOM 283 OE2 GLU A 20 -1.287 -6.264 -6.238 1.00 0.00 O ATOM 0 H GLU A 20 -3.230 -3.984 -4.044 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.306 -4.969 -2.202 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.471 -3.116 -4.576 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.050 -2.960 -3.563 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.175 -4.412 -5.647 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.779 -5.083 -4.144 1.00 0.00 H new ATOM 291 N ALA A 21 -2.479 -2.059 -1.557 1.00 0.00 N ATOM 292 CA ALA A 21 -2.535 -0.999 -0.555 1.00 0.00 C ATOM 293 C ALA A 21 -3.117 -1.512 0.740 1.00 0.00 C ATOM 294 O ALA A 21 -2.765 -1.070 1.837 1.00 0.00 O ATOM 295 CB ALA A 21 -3.342 0.166 -1.153 1.00 0.00 C ATOM 0 H ALA A 21 -3.225 -2.014 -2.251 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.535 -0.645 -0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.403 0.977 -0.427 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.849 0.524 -2.057 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.347 -0.176 -1.399 1.00 0.00 H new ATOM 301 N PHE A 22 -4.037 -2.454 0.631 1.00 0.00 N ATOM 302 CA PHE A 22 -4.592 -3.121 1.806 1.00 0.00 C ATOM 303 C PHE A 22 -3.494 -3.758 2.625 1.00 0.00 C ATOM 304 O PHE A 22 -3.303 -3.474 3.810 1.00 0.00 O ATOM 305 CB PHE A 22 -5.602 -4.227 1.374 1.00 0.00 C ATOM 306 CG PHE A 22 -6.365 -4.936 2.504 1.00 0.00 C ATOM 307 CD1 PHE A 22 -5.685 -5.475 3.598 1.00 0.00 C ATOM 308 CD2 PHE A 22 -7.755 -5.073 2.419 1.00 0.00 C ATOM 309 CE1 PHE A 22 -6.389 -6.138 4.600 1.00 0.00 C ATOM 310 CE2 PHE A 22 -8.458 -5.726 3.426 1.00 0.00 C ATOM 311 CZ PHE A 22 -7.775 -6.261 4.515 1.00 0.00 C ATOM 0 H PHE A 22 -4.419 -2.778 -0.258 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.103 -2.369 2.407 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.331 -3.779 0.699 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.060 -4.981 0.803 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.612 -5.378 3.667 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.284 -4.670 1.568 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.861 -6.557 5.444 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -9.532 -5.818 3.363 1.00 0.00 H new ATOM 0 HZ PHE A 22 -8.320 -6.772 5.295 1.00 0.00 H new ATOM 321 N SER A 23 -2.736 -4.632 1.983 1.00 0.00 N ATOM 322 CA SER A 23 -1.618 -5.310 2.631 1.00 0.00 C ATOM 323 C SER A 23 -0.608 -4.317 3.154 1.00 0.00 C ATOM 324 O SER A 23 -0.079 -4.450 4.263 1.00 0.00 O ATOM 325 CB SER A 23 -0.964 -6.336 1.672 1.00 0.00 C ATOM 326 OG SER A 23 0.239 -5.848 1.068 1.00 0.00 O ATOM 0 H SER A 23 -2.874 -4.892 1.006 1.00 0.00 H new ATOM 0 HA SER A 23 -2.007 -5.860 3.488 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.743 -7.250 2.223 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.676 -6.599 0.890 1.00 0.00 H new ATOM 0 HG SER A 23 0.609 -6.535 0.475 1.00 0.00 H new ATOM 332 N ALA A 24 -0.319 -3.303 2.359 1.00 0.00 N ATOM 333 CA ALA A 24 0.636 -2.268 2.747 1.00 0.00 C ATOM 334 C ALA A 24 0.283 -1.688 4.097 1.00 0.00 C ATOM 335 O ALA A 24 1.110 -1.591 5.008 1.00 0.00 O ATOM 336 CB ALA A 24 0.660 -1.209 1.632 1.00 0.00 C ATOM 0 H ALA A 24 -0.731 -3.169 1.436 1.00 0.00 H new ATOM 0 HA ALA A 24 1.637 -2.686 2.859 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.366 -0.421 1.894 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.966 -1.674 0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.335 -0.780 1.516 1.00 0.00 H new ATOM 342 N GLY A 25 -0.971 -1.303 4.247 1.00 0.00 N ATOM 343 CA GLY A 25 -1.435 -0.623 5.451 1.00 0.00 C ATOM 344 C GLY A 25 -1.670 -1.570 6.603 1.00 0.00 C ATOM 345 O GLY A 25 -1.718 -1.151 7.770 1.00 0.00 O ATOM 0 H GLY A 25 -1.696 -1.450 3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.700 0.126 5.746 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.360 -0.091 5.229 1.00 0.00 H new ATOM 349 N VAL A 26 -1.834 -2.848 6.323 1.00 0.00 N ATOM 350 CA VAL A 26 -1.956 -3.866 7.364 1.00 0.00 C ATOM 351 C VAL A 26 -0.655 -4.052 8.106 1.00 0.00 C ATOM 352 O VAL A 26 -0.554 -3.849 9.319 1.00 0.00 O ATOM 353 CB VAL A 26 -2.422 -5.234 6.720 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.549 -6.449 7.678 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.779 -5.153 5.981 1.00 0.00 C ATOM 0 H VAL A 26 -1.887 -3.215 5.373 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.703 -3.532 8.084 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.590 -5.402 6.036 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.875 -7.324 7.115 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.582 -6.653 8.137 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.279 -6.225 8.455 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.027 -6.131 5.568 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.557 -4.846 6.681 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.710 -4.425 5.173 1.00 0.00 H new ATOM 365 N HIS A 27 0.368 -4.468 7.372 1.00 0.00 N ATOM 366 CA HIS A 27 1.701 -4.612 7.957 1.00 0.00 C ATOM 367 C HIS A 27 2.173 -3.290 8.518 1.00 0.00 C ATOM 368 O HIS A 27 2.982 -3.234 9.452 1.00 0.00 O ATOM 369 CB HIS A 27 2.629 -5.113 6.839 1.00 0.00 C ATOM 370 CG HIS A 27 3.138 -4.033 5.932 1.00 0.00 C ATOM 371 ND1 HIS A 27 4.021 -3.048 6.352 1.00 0.00 N flip ATOM 372 CD2 HIS A 27 2.810 -3.882 4.586 1.00 0.00 C flip ATOM 373 CE1 HIS A 27 4.284 -2.229 5.285 1.00 0.00 C flip ATOM 374 NE2 HIS A 27 3.533 -2.784 4.295 1.00 0.00 N flip ATOM 0 H HIS A 27 0.306 -4.710 6.383 1.00 0.00 H new ATOM 0 HA HIS A 27 1.696 -5.321 8.785 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.480 -5.624 7.290 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.094 -5.851 6.242 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.407 -2.951 7.291 1.00 0.00 H new ATOM 0 HD2 HIS A 27 2.162 -4.475 3.957 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.926 -1.361 5.241 1.00 0.00 H new ATOM 383 N ARG A 28 1.670 -2.200 7.970 1.00 0.00 N ATOM 384 CA ARG A 28 1.940 -0.871 8.519 1.00 0.00 C ATOM 385 C ARG A 28 1.185 -0.675 9.815 1.00 0.00 C ATOM 386 O ARG A 28 1.661 -0.051 10.766 1.00 0.00 O ATOM 387 CB ARG A 28 1.559 0.202 7.465 1.00 0.00 C ATOM 388 CG ARG A 28 2.544 1.397 7.358 1.00 0.00 C ATOM 389 CD ARG A 28 1.850 2.751 7.559 1.00 0.00 C ATOM 390 NE ARG A 28 0.599 2.758 6.759 1.00 0.00 N ATOM 391 CZ ARG A 28 -0.517 3.398 7.082 1.00 0.00 C ATOM 392 NH1 ARG A 28 -0.666 4.118 8.154 1.00 0.00 N ATOM 393 NH2 ARG A 28 -1.514 3.294 6.277 1.00 0.00 N ATOM 0 H ARG A 28 1.071 -2.202 7.144 1.00 0.00 H new ATOM 0 HA ARG A 28 3.002 -0.771 8.745 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.487 -0.279 6.489 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.568 0.588 7.704 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.332 1.282 8.103 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.025 1.381 6.380 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.627 2.910 8.614 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.505 3.564 7.246 1.00 0.00 H new ATOM 0 HE ARG A 28 0.598 2.226 5.889 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.107 4.219 8.812 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.556 4.582 8.337 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.428 2.735 5.428 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.391 3.770 6.487 1.00 0.00 H new ATOM 407 N LEU A 29 -0.024 -1.208 9.856 1.00 0.00 N ATOM 408 CA LEU A 29 -0.835 -1.215 11.072 1.00 0.00 C ATOM 409 C LEU A 29 -0.107 -1.928 12.189 1.00 0.00 C ATOM 410 O LEU A 29 -0.160 -1.532 13.357 1.00 0.00 O ATOM 411 CB LEU A 29 -2.230 -1.845 10.798 1.00 0.00 C ATOM 412 CG LEU A 29 -2.736 -3.065 11.616 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.635 -2.809 13.123 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.200 -3.425 11.263 1.00 0.00 C ATOM 0 H LEU A 29 -0.474 -1.648 9.053 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.999 -0.185 11.390 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.967 -1.052 10.921 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.247 -2.137 9.748 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.092 -3.903 11.349 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.997 -3.682 13.665 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.595 -2.621 13.391 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.241 -1.942 13.386 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.517 -4.283 11.856 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.846 -2.575 11.481 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.269 -3.671 10.203 1.00 0.00 H new ATOM 426 N ALA A 30 0.600 -2.986 11.840 1.00 0.00 N ATOM 427 CA ALA A 30 1.329 -3.787 12.820 1.00 0.00 C ATOM 428 C ALA A 30 2.820 -3.582 12.685 1.00 0.00 C ATOM 429 O ALA A 30 3.623 -4.517 12.736 1.00 0.00 O ATOM 430 CB ALA A 30 0.909 -5.254 12.627 1.00 0.00 C ATOM 0 H ALA A 30 0.689 -3.317 10.879 1.00 0.00 H new ATOM 0 HA ALA A 30 1.083 -3.478 13.836 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.437 -5.881 13.346 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.166 -5.348 12.783 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.158 -5.574 11.615 1.00 0.00 H new ATOM 436 N ASN A 31 3.204 -2.330 12.495 1.00 0.00 N ATOM 437 CA ASN A 31 4.608 -1.955 12.361 1.00 0.00 C ATOM 438 C ASN A 31 5.274 -1.850 13.713 1.00 0.00 C ATOM 439 O ASN A 31 6.401 -2.311 13.922 1.00 0.00 O ATOM 440 CB ASN A 31 4.714 -0.607 11.589 1.00 0.00 C ATOM 441 CG ASN A 31 5.984 0.222 11.806 1.00 0.00 C ATOM 442 OD1 ASN A 31 6.134 0.944 12.781 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.937 0.155 10.916 1.00 0.00 N ATOM 0 H ASN A 31 2.556 -1.545 12.429 1.00 0.00 H new ATOM 0 HA ASN A 31 5.127 -2.732 11.799 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.626 -0.819 10.523 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.857 0.008 11.863 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.790 0.700 11.040 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.828 -0.442 10.096 1.00 0.00 H new ATOM 450 N GLY A 32 4.589 -1.228 14.654 1.00 0.00 N ATOM 451 CA GLY A 32 5.154 -0.959 15.973 1.00 0.00 C ATOM 452 C GLY A 32 5.236 -2.222 16.796 1.00 0.00 C ATOM 453 O GLY A 32 6.188 -2.453 17.546 1.00 0.00 O ATOM 0 H GLY A 32 3.632 -0.895 14.533 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.149 -0.526 15.865 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.541 -0.222 16.492 1.00 0.00 H new ATOM 457 N GLY A 33 4.223 -3.060 16.672 1.00 0.00 N ATOM 458 CA GLY A 33 4.176 -4.334 17.381 1.00 0.00 C ATOM 459 C GLY A 33 3.224 -4.263 18.555 1.00 0.00 C ATOM 460 O GLY A 33 3.507 -3.685 19.606 1.00 0.00 O ATOM 0 H GLY A 33 3.411 -2.882 16.081 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.860 -5.123 16.699 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.174 -4.597 17.732 1.00 0.00 H new ATOM 464 N ASN A 34 2.066 -4.880 18.376 1.00 0.00 N ATOM 465 CA ASN A 34 1.023 -4.897 19.396 1.00 0.00 C ATOM 466 C ASN A 34 0.723 -6.308 19.841 1.00 0.00 C ATOM 467 O ASN A 34 0.520 -6.590 21.026 1.00 0.00 O ATOM 468 CB ASN A 34 -0.259 -4.211 18.839 1.00 0.00 C ATOM 469 CG ASN A 34 -1.058 -3.334 19.809 1.00 0.00 C ATOM 470 OD1 ASN A 34 -1.890 -3.798 20.575 1.00 0.00 O ATOM 471 ND2 ASN A 34 -0.859 -2.044 19.800 1.00 0.00 N ATOM 0 H ASN A 34 1.821 -5.382 17.523 1.00 0.00 H new ATOM 0 HA ASN A 34 1.374 -4.345 20.268 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.029 -3.596 17.986 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -0.922 -4.989 18.461 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.394 -1.441 20.425 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.169 -1.639 19.168 1.00 0.00 H new ATOM 478 N GLY A 35 0.687 -7.222 18.889 1.00 0.00 N ATOM 479 CA GLY A 35 0.467 -8.636 19.180 1.00 0.00 C ATOM 480 C GLY A 35 -1.006 -8.952 19.280 1.00 0.00 C ATOM 481 O GLY A 35 -1.682 -8.606 20.255 1.00 0.00 O ATOM 0 H GLY A 35 0.808 -7.013 17.898 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.920 -9.245 18.398 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.962 -8.898 20.115 1.00 0.00 H new ATOM 485 N PHE A 36 -1.530 -9.629 18.276 1.00 0.00 N ATOM 486 CA PHE A 36 -2.957 -9.938 18.216 1.00 0.00 C ATOM 487 C PHE A 36 -3.253 -11.265 18.874 1.00 0.00 C ATOM 488 O PHE A 36 -2.373 -12.106 19.073 1.00 0.00 O ATOM 489 CB PHE A 36 -3.423 -9.995 16.730 1.00 0.00 C ATOM 490 CG PHE A 36 -4.918 -9.779 16.447 1.00 0.00 C ATOM 491 CD1 PHE A 36 -5.679 -8.951 17.278 1.00 0.00 C ATOM 492 CD2 PHE A 36 -5.531 -10.413 15.361 1.00 0.00 C ATOM 493 CE1 PHE A 36 -7.027 -8.737 17.014 1.00 0.00 C ATOM 494 CE2 PHE A 36 -6.883 -10.203 15.100 1.00 0.00 C ATOM 495 CZ PHE A 36 -7.628 -9.356 15.919 1.00 0.00 C ATOM 0 H PHE A 36 -0.991 -9.980 17.484 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.494 -9.153 18.748 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -2.863 -9.244 16.173 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.141 -10.967 16.326 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.217 -8.475 18.130 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.955 -11.067 14.723 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -7.608 -8.092 17.656 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.354 -10.697 14.263 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.672 -9.179 15.705 1.00 0.00 H new ATOM 505 N TRP A 37 -4.511 -11.472 19.214 1.00 0.00 N ATOM 506 CA TRP A 37 -4.971 -12.700 19.856 1.00 0.00 C ATOM 507 C TRP A 37 -4.469 -12.794 21.277 1.00 0.00 C ATOM 508 O TRP A 37 -5.304 -12.590 22.359 1.00 0.00 O ATOM 509 CB TRP A 37 -4.476 -13.929 19.042 1.00 0.00 C ATOM 510 CG TRP A 37 -5.474 -15.090 18.969 1.00 0.00 C ATOM 511 CD1 TRP A 37 -6.775 -15.023 18.429 1.00 0.00 C ATOM 512 CD2 TRP A 37 -5.329 -16.375 19.449 1.00 0.00 C ATOM 513 NE1 TRP A 37 -7.454 -16.250 18.558 1.00 0.00 N ATOM 514 CE2 TRP A 37 -6.536 -17.072 19.194 1.00 0.00 C ATOM 515 CE3 TRP A 37 -4.239 -17.026 20.082 1.00 0.00 C ATOM 516 CZ2 TRP A 37 -6.664 -18.425 19.576 1.00 0.00 C ATOM 517 CZ3 TRP A 37 -4.394 -18.360 20.461 1.00 0.00 C ATOM 518 CH2 TRP A 37 -5.579 -19.057 20.190 1.00 0.00 C ATOM 519 OXT TRP A 37 -3.277 -13.063 21.418 1.00 0.00 O ATOM 0 H TRP A 37 -5.253 -10.790 19.053 1.00 0.00 H new ATOM 0 HA TRP A 37 -6.061 -12.687 19.881 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.240 -13.606 18.028 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.548 -14.292 19.485 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -7.198 -14.140 17.973 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -8.400 -16.480 18.254 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.313 -16.502 20.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -7.584 -18.962 19.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -3.587 -18.864 20.972 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -5.655 -20.100 20.460 1.00 0.00 H new TER 531 TRP A 37