USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=30 USER MOD reduce.3.24.130724 removed 454 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 Set 1.1: A 42 ASN : amide:sc= -0.359 K(o=-0.36,f=-12!) USER MOD Set 1.2: A 45 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 TYR OH : rot -81:sc= -0.0265 USER MOD Set 2.2: A 40 TYR OH : rot 180:sc= -1.05 USER MOD Set 3.1: A 29 THR OG1 : rot 140:sc= 0.0255 USER MOD Set 3.2: A 58 TYR OH : rot 165:sc= 0 USER MOD Set 4.1: A 23 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.0885 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= 1.03 (180deg=0.718) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.0131 K(o=-0.013,f=-0.85) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.541 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 95:sc= 1.39 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= -0.372 USER MOD Single : A 36 ASN : amide:sc= -1.5! K(o=-1.5!,f=-0.075) USER MOD Single : A 37 SER OG : rot 71:sc= 0.359 USER MOD Single : A 38 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.01) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -1.23 K(o=-1.2,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.87 K(o=-0.87,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -171:sc=-0.00479 (180deg=-0.126) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0558 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.481 -5.834 -5.527 1.00 0.00 N ATOM 2 CA GLY A 1 -28.262 -6.575 -4.262 1.00 0.00 C ATOM 3 C GLY A 1 -26.959 -6.182 -3.591 1.00 0.00 C ATOM 4 O GLY A 1 -26.333 -5.191 -3.970 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.430 -5.409 -5.520 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.766 -5.084 -5.618 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.400 -6.489 -6.331 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.092 -6.384 -3.582 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.256 -7.646 -4.465 1.00 0.00 H new ATOM 10 N ALA A 2 -26.541 -6.961 -2.602 1.00 0.00 N ATOM 11 CA ALA A 2 -25.293 -6.694 -1.894 1.00 0.00 C ATOM 12 C ALA A 2 -24.147 -7.522 -2.466 1.00 0.00 C ATOM 13 O ALA A 2 -23.040 -7.533 -1.919 1.00 0.00 O ATOM 14 CB ALA A 2 -25.456 -6.970 -0.405 1.00 0.00 C ATOM 0 H ALA A 2 -27.047 -7.783 -2.271 1.00 0.00 H new ATOM 0 HA ALA A 2 -25.048 -5.641 -2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -24.516 -6.766 0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -26.238 -6.328 0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -25.731 -8.014 -0.256 1.00 0.00 H new ATOM 20 N MET A 3 -24.412 -8.206 -3.572 1.00 0.00 N ATOM 21 CA MET A 3 -23.401 -9.028 -4.223 1.00 0.00 C ATOM 22 C MET A 3 -22.563 -8.183 -5.173 1.00 0.00 C ATOM 23 O MET A 3 -22.649 -8.322 -6.395 1.00 0.00 O ATOM 24 CB MET A 3 -24.048 -10.185 -4.989 1.00 0.00 C ATOM 25 CG MET A 3 -24.818 -11.148 -4.105 1.00 0.00 C ATOM 26 SD MET A 3 -25.600 -12.472 -5.048 1.00 0.00 S ATOM 27 CE MET A 3 -26.423 -13.370 -3.736 1.00 0.00 C ATOM 0 H MET A 3 -25.320 -8.207 -4.037 1.00 0.00 H new ATOM 0 HA MET A 3 -22.754 -9.443 -3.450 1.00 0.00 H new ATOM 0 HB2 MET A 3 -24.723 -9.778 -5.742 1.00 0.00 H new ATOM 0 HB3 MET A 3 -23.272 -10.736 -5.521 1.00 0.00 H new ATOM 0 HG2 MET A 3 -24.141 -11.581 -3.368 1.00 0.00 H new ATOM 0 HG3 MET A 3 -25.581 -10.599 -3.553 1.00 0.00 H new ATOM 0 HE1 MET A 3 -26.955 -14.223 -4.157 1.00 0.00 H new ATOM 0 HE2 MET A 3 -25.684 -13.722 -3.017 1.00 0.00 H new ATOM 0 HE3 MET A 3 -27.132 -12.712 -3.234 1.00 0.00 H new ATOM 37 N GLY A 4 -21.772 -7.291 -4.601 1.00 0.00 N ATOM 38 CA GLY A 4 -20.906 -6.449 -5.398 1.00 0.00 C ATOM 39 C GLY A 4 -19.642 -6.077 -4.658 1.00 0.00 C ATOM 40 O GLY A 4 -19.080 -5.004 -4.880 1.00 0.00 O ATOM 0 H GLY A 4 -21.714 -7.134 -3.595 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.647 -6.967 -6.322 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.441 -5.542 -5.680 1.00 0.00 H new ATOM 44 N THR A 5 -19.203 -6.960 -3.770 1.00 0.00 N ATOM 45 CA THR A 5 -18.001 -6.723 -2.983 1.00 0.00 C ATOM 46 C THR A 5 -16.763 -6.863 -3.859 1.00 0.00 C ATOM 47 O THR A 5 -16.610 -7.852 -4.581 1.00 0.00 O ATOM 48 CB THR A 5 -17.920 -7.703 -1.802 1.00 0.00 C ATOM 49 OG1 THR A 5 -19.140 -7.648 -1.051 1.00 0.00 O ATOM 50 CG2 THR A 5 -16.739 -7.384 -0.892 1.00 0.00 C ATOM 0 H THR A 5 -19.664 -7.849 -3.577 1.00 0.00 H new ATOM 0 HA THR A 5 -18.047 -5.708 -2.588 1.00 0.00 H new ATOM 0 HB THR A 5 -17.774 -8.707 -2.201 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.090 -8.274 -0.299 1.00 0.00 H new ATOM 0 HG21 THR A 5 -16.712 -8.097 -0.068 1.00 0.00 H new ATOM 0 HG22 THR A 5 -15.812 -7.453 -1.461 1.00 0.00 H new ATOM 0 HG23 THR A 5 -16.847 -6.374 -0.496 1.00 0.00 H new ATOM 58 N LYS A 6 -15.893 -5.867 -3.799 1.00 0.00 N ATOM 59 CA LYS A 6 -14.714 -5.821 -4.653 1.00 0.00 C ATOM 60 C LYS A 6 -13.466 -5.589 -3.813 1.00 0.00 C ATOM 61 O LYS A 6 -12.684 -6.508 -3.568 1.00 0.00 O ATOM 62 CB LYS A 6 -14.852 -4.703 -5.692 1.00 0.00 C ATOM 63 CG LYS A 6 -16.167 -4.737 -6.453 1.00 0.00 C ATOM 64 CD LYS A 6 -16.287 -3.574 -7.423 1.00 0.00 C ATOM 65 CE LYS A 6 -17.693 -3.470 -7.993 1.00 0.00 C ATOM 66 NZ LYS A 6 -18.695 -3.146 -6.942 1.00 0.00 N ATOM 0 H LYS A 6 -15.981 -5.074 -3.164 1.00 0.00 H new ATOM 0 HA LYS A 6 -14.625 -6.776 -5.170 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.757 -3.740 -5.191 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.029 -4.776 -6.403 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -16.246 -5.676 -7.000 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -16.997 -4.708 -5.747 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -16.030 -2.645 -6.914 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.572 -3.701 -8.236 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -17.716 -2.701 -8.765 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -17.961 -4.412 -8.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -19.591 -2.868 -7.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -18.852 -3.981 -6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -18.343 -2.361 -6.357 1.00 0.00 H new ATOM 80 N TYR A 7 -13.304 -4.358 -3.350 1.00 0.00 N ATOM 81 CA TYR A 7 -12.153 -3.988 -2.544 1.00 0.00 C ATOM 82 C TYR A 7 -12.485 -4.095 -1.063 1.00 0.00 C ATOM 83 O TYR A 7 -13.526 -3.613 -0.616 1.00 0.00 O ATOM 84 CB TYR A 7 -11.696 -2.565 -2.879 1.00 0.00 C ATOM 85 CG TYR A 7 -10.985 -2.449 -4.207 1.00 0.00 C ATOM 86 CD1 TYR A 7 -11.680 -2.561 -5.406 1.00 0.00 C ATOM 87 CD2 TYR A 7 -9.614 -2.232 -4.263 1.00 0.00 C ATOM 88 CE1 TYR A 7 -11.027 -2.464 -6.619 1.00 0.00 C ATOM 89 CE2 TYR A 7 -8.955 -2.131 -5.472 1.00 0.00 C ATOM 90 CZ TYR A 7 -9.665 -2.250 -6.645 1.00 0.00 C ATOM 91 OH TYR A 7 -9.011 -2.159 -7.852 1.00 0.00 O ATOM 0 H TYR A 7 -13.960 -3.596 -3.521 1.00 0.00 H new ATOM 0 HA TYR A 7 -11.340 -4.678 -2.772 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -12.564 -1.906 -2.884 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -11.032 -2.212 -2.090 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -12.747 -2.726 -5.388 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.054 -2.141 -3.344 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.580 -2.555 -7.542 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -7.889 -1.960 -5.497 1.00 0.00 H new ATOM 0 HH TYR A 7 -8.056 -2.006 -7.696 1.00 0.00 H new ATOM 101 N ALA A 8 -11.608 -4.749 -0.318 1.00 0.00 N ATOM 102 CA ALA A 8 -11.779 -4.889 1.118 1.00 0.00 C ATOM 103 C ALA A 8 -10.515 -4.447 1.837 1.00 0.00 C ATOM 104 O ALA A 8 -9.526 -4.100 1.190 1.00 0.00 O ATOM 105 CB ALA A 8 -12.129 -6.325 1.476 1.00 0.00 C ATOM 0 H ALA A 8 -10.767 -5.193 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 8 -12.603 -4.251 1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.253 -6.411 2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.058 -6.608 0.980 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -11.327 -6.987 1.149 1.00 0.00 H new ATOM 111 N VAL A 9 -10.547 -4.452 3.164 1.00 0.00 N ATOM 112 CA VAL A 9 -9.384 -4.071 3.950 1.00 0.00 C ATOM 113 C VAL A 9 -8.199 -4.993 3.655 1.00 0.00 C ATOM 114 O VAL A 9 -8.346 -6.215 3.584 1.00 0.00 O ATOM 115 CB VAL A 9 -9.684 -4.072 5.468 1.00 0.00 C ATOM 116 CG1 VAL A 9 -10.749 -3.041 5.799 1.00 0.00 C ATOM 117 CG2 VAL A 9 -10.113 -5.450 5.952 1.00 0.00 C ATOM 0 H VAL A 9 -11.364 -4.715 3.715 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.126 -3.053 3.658 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.763 -3.808 5.988 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.948 -3.055 6.871 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.400 -2.051 5.508 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.665 -3.277 5.257 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.315 -5.413 7.022 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -11.015 -5.757 5.423 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.316 -6.168 5.758 1.00 0.00 H new ATOM 127 N PRO A 10 -7.016 -4.407 3.445 1.00 0.00 N ATOM 128 CA PRO A 10 -5.808 -5.152 3.124 1.00 0.00 C ATOM 129 C PRO A 10 -5.075 -5.657 4.363 1.00 0.00 C ATOM 130 O PRO A 10 -5.187 -5.085 5.449 1.00 0.00 O ATOM 131 CB PRO A 10 -4.953 -4.130 2.371 1.00 0.00 C ATOM 132 CG PRO A 10 -5.485 -2.776 2.736 1.00 0.00 C ATOM 133 CD PRO A 10 -6.771 -2.966 3.503 1.00 0.00 C ATOM 0 HA PRO A 10 -6.030 -6.052 2.551 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.903 -4.222 2.650 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.012 -4.293 1.295 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.759 -2.232 3.340 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.661 -2.182 1.839 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.675 -2.620 4.532 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.590 -2.405 3.053 1.00 0.00 H new ATOM 141 N ASP A 11 -4.344 -6.749 4.193 1.00 0.00 N ATOM 142 CA ASP A 11 -3.531 -7.309 5.264 1.00 0.00 C ATOM 143 C ASP A 11 -2.079 -7.373 4.818 1.00 0.00 C ATOM 144 O ASP A 11 -1.777 -7.937 3.772 1.00 0.00 O ATOM 145 CB ASP A 11 -4.017 -8.706 5.650 1.00 0.00 C ATOM 146 CG ASP A 11 -3.229 -9.282 6.804 1.00 0.00 C ATOM 147 OD1 ASP A 11 -2.126 -9.810 6.567 1.00 0.00 O ATOM 148 OD2 ASP A 11 -3.709 -9.211 7.954 1.00 0.00 O ATOM 0 H ASP A 11 -4.297 -7.269 3.317 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.620 -6.665 6.139 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.072 -8.661 5.919 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.935 -9.369 4.789 1.00 0.00 H new ATOM 153 N THR A 12 -1.181 -6.813 5.613 1.00 0.00 N ATOM 154 CA THR A 12 0.199 -6.634 5.186 1.00 0.00 C ATOM 155 C THR A 12 1.068 -7.865 5.470 1.00 0.00 C ATOM 156 O THR A 12 2.278 -7.848 5.237 1.00 0.00 O ATOM 157 CB THR A 12 0.801 -5.382 5.844 1.00 0.00 C ATOM 158 OG1 THR A 12 0.714 -5.494 7.270 1.00 0.00 O ATOM 159 CG2 THR A 12 0.055 -4.135 5.384 1.00 0.00 C ATOM 0 H THR A 12 -1.381 -6.475 6.554 1.00 0.00 H new ATOM 0 HA THR A 12 0.187 -6.501 4.104 1.00 0.00 H new ATOM 0 HB THR A 12 1.847 -5.299 5.549 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.100 -4.695 7.685 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.491 -3.255 5.857 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.135 -4.042 4.301 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.995 -4.215 5.665 1.00 0.00 H new ATOM 167 N SER A 13 0.444 -8.940 5.941 1.00 0.00 N ATOM 168 CA SER A 13 1.130 -10.219 6.089 1.00 0.00 C ATOM 169 C SER A 13 1.010 -10.942 4.763 1.00 0.00 C ATOM 170 O SER A 13 1.804 -11.815 4.408 1.00 0.00 O ATOM 171 CB SER A 13 0.487 -11.048 7.199 1.00 0.00 C ATOM 172 OG SER A 13 1.255 -12.204 7.501 1.00 0.00 O ATOM 0 H SER A 13 -0.535 -8.951 6.227 1.00 0.00 H new ATOM 0 HA SER A 13 2.175 -10.065 6.358 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.381 -10.437 8.095 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.517 -11.346 6.896 1.00 0.00 H new ATOM 0 HG SER A 13 0.816 -12.711 8.216 1.00 0.00 H new ATOM 178 N THR A 14 -0.016 -10.530 4.050 1.00 0.00 N ATOM 179 CA THR A 14 -0.317 -10.987 2.731 1.00 0.00 C ATOM 180 C THR A 14 0.648 -10.349 1.723 1.00 0.00 C ATOM 181 O THR A 14 0.842 -10.843 0.608 1.00 0.00 O ATOM 182 CB THR A 14 -1.781 -10.591 2.454 1.00 0.00 C ATOM 183 OG1 THR A 14 -2.678 -11.538 3.044 1.00 0.00 O ATOM 184 CG2 THR A 14 -2.068 -10.440 0.990 1.00 0.00 C ATOM 0 H THR A 14 -0.683 -9.840 4.396 1.00 0.00 H new ATOM 0 HA THR A 14 -0.198 -12.066 2.636 1.00 0.00 H new ATOM 0 HB THR A 14 -1.938 -9.615 2.913 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.603 -11.271 2.860 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.112 -10.161 0.851 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.426 -9.665 0.571 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.874 -11.385 0.482 1.00 0.00 H new ATOM 192 N TYR A 15 1.287 -9.268 2.158 1.00 0.00 N ATOM 193 CA TYR A 15 2.192 -8.510 1.308 1.00 0.00 C ATOM 194 C TYR A 15 3.543 -9.201 1.182 1.00 0.00 C ATOM 195 O TYR A 15 3.883 -10.082 1.973 1.00 0.00 O ATOM 196 CB TYR A 15 2.392 -7.098 1.857 1.00 0.00 C ATOM 197 CG TYR A 15 1.206 -6.183 1.653 1.00 0.00 C ATOM 198 CD1 TYR A 15 -0.090 -6.674 1.678 1.00 0.00 C ATOM 199 CD2 TYR A 15 1.387 -4.825 1.439 1.00 0.00 C ATOM 200 CE1 TYR A 15 -1.173 -5.842 1.496 1.00 0.00 C ATOM 201 CE2 TYR A 15 0.307 -3.985 1.256 1.00 0.00 C ATOM 202 CZ TYR A 15 -0.971 -4.500 1.287 1.00 0.00 C ATOM 203 OH TYR A 15 -2.049 -3.674 1.093 1.00 0.00 O ATOM 0 H TYR A 15 1.192 -8.896 3.103 1.00 0.00 H new ATOM 0 HA TYR A 15 1.737 -8.452 0.319 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.609 -7.162 2.923 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.266 -6.654 1.380 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.254 -7.729 1.843 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.387 -4.419 1.415 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.175 -6.243 1.518 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.463 -2.929 1.089 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.341 -3.731 0.159 1.00 0.00 H new ATOM 213 N GLN A 16 4.308 -8.777 0.189 1.00 0.00 N ATOM 214 CA GLN A 16 5.608 -9.367 -0.093 1.00 0.00 C ATOM 215 C GLN A 16 6.706 -8.355 0.210 1.00 0.00 C ATOM 216 O GLN A 16 6.929 -7.428 -0.563 1.00 0.00 O ATOM 217 CB GLN A 16 5.666 -9.787 -1.565 1.00 0.00 C ATOM 218 CG GLN A 16 4.388 -10.455 -2.045 1.00 0.00 C ATOM 219 CD GLN A 16 4.440 -10.876 -3.498 1.00 0.00 C ATOM 220 OE1 GLN A 16 5.166 -10.293 -4.306 1.00 0.00 O ATOM 221 NE2 GLN A 16 3.647 -11.872 -3.848 1.00 0.00 N ATOM 0 H GLN A 16 4.048 -8.019 -0.441 1.00 0.00 H new ATOM 0 HA GLN A 16 5.757 -10.246 0.535 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.863 -8.909 -2.180 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.503 -10.471 -1.709 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.190 -11.331 -1.427 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.553 -9.769 -1.903 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.062 -12.328 -3.148 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.620 -12.185 -4.818 1.00 0.00 H new ATOM 230 N TYR A 17 7.377 -8.520 1.339 1.00 0.00 N ATOM 231 CA TYR A 17 8.364 -7.546 1.782 1.00 0.00 C ATOM 232 C TYR A 17 9.631 -7.605 0.939 1.00 0.00 C ATOM 233 O TYR A 17 10.220 -8.673 0.757 1.00 0.00 O ATOM 234 CB TYR A 17 8.718 -7.765 3.253 1.00 0.00 C ATOM 235 CG TYR A 17 9.769 -6.802 3.762 1.00 0.00 C ATOM 236 CD1 TYR A 17 9.452 -5.476 4.026 1.00 0.00 C ATOM 237 CD2 TYR A 17 11.079 -7.217 3.968 1.00 0.00 C ATOM 238 CE1 TYR A 17 10.409 -4.590 4.480 1.00 0.00 C ATOM 239 CE2 TYR A 17 12.041 -6.339 4.424 1.00 0.00 C ATOM 240 CZ TYR A 17 11.702 -5.026 4.677 1.00 0.00 C ATOM 241 OH TYR A 17 12.660 -4.146 5.127 1.00 0.00 O ATOM 0 H TYR A 17 7.257 -9.317 1.964 1.00 0.00 H new ATOM 0 HA TYR A 17 7.917 -6.559 1.661 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.816 -7.661 3.857 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.075 -8.786 3.386 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.440 -5.132 3.874 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.349 -8.243 3.768 1.00 0.00 H new ATOM 0 HE1 TYR A 17 10.146 -3.562 4.680 1.00 0.00 H new ATOM 0 HE2 TYR A 17 13.054 -6.678 4.582 1.00 0.00 H new ATOM 0 HH TYR A 17 13.518 -4.612 5.214 1.00 0.00 H new ATOM 251 N ASP A 18 10.047 -6.451 0.433 1.00 0.00 N ATOM 252 CA ASP A 18 11.320 -6.343 -0.258 1.00 0.00 C ATOM 253 C ASP A 18 12.310 -5.572 0.589 1.00 0.00 C ATOM 254 O ASP A 18 12.014 -4.483 1.079 1.00 0.00 O ATOM 255 CB ASP A 18 11.183 -5.659 -1.613 1.00 0.00 C ATOM 256 CG ASP A 18 12.536 -5.435 -2.263 1.00 0.00 C ATOM 257 OD1 ASP A 18 13.380 -6.360 -2.233 1.00 0.00 O ATOM 258 OD2 ASP A 18 12.773 -4.331 -2.779 1.00 0.00 O ATOM 0 H ASP A 18 9.520 -5.579 0.489 1.00 0.00 H new ATOM 0 HA ASP A 18 11.679 -7.358 -0.426 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.560 -6.268 -2.268 1.00 0.00 H new ATOM 0 HB3 ASP A 18 10.675 -4.703 -1.489 1.00 0.00 H new ATOM 263 N GLU A 19 13.485 -6.140 0.740 1.00 0.00 N ATOM 264 CA GLU A 19 14.532 -5.558 1.557 1.00 0.00 C ATOM 265 C GLU A 19 15.323 -4.522 0.780 1.00 0.00 C ATOM 266 O GLU A 19 15.926 -3.621 1.357 1.00 0.00 O ATOM 267 CB GLU A 19 15.453 -6.664 2.034 1.00 0.00 C ATOM 268 CG GLU A 19 16.056 -7.478 0.903 1.00 0.00 C ATOM 269 CD GLU A 19 16.887 -8.635 1.401 1.00 0.00 C ATOM 270 OE1 GLU A 19 16.305 -9.675 1.770 1.00 0.00 O ATOM 271 OE2 GLU A 19 18.127 -8.513 1.412 1.00 0.00 O ATOM 0 H GLU A 19 13.745 -7.022 0.299 1.00 0.00 H new ATOM 0 HA GLU A 19 14.076 -5.056 2.410 1.00 0.00 H new ATOM 0 HB2 GLU A 19 16.257 -6.227 2.626 1.00 0.00 H new ATOM 0 HB3 GLU A 19 14.897 -7.330 2.694 1.00 0.00 H new ATOM 0 HG2 GLU A 19 15.256 -7.857 0.266 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.676 -6.830 0.284 1.00 0.00 H new ATOM 278 N SER A 20 15.307 -4.657 -0.532 1.00 0.00 N ATOM 279 CA SER A 20 16.067 -3.777 -1.394 1.00 0.00 C ATOM 280 C SER A 20 15.384 -2.420 -1.501 1.00 0.00 C ATOM 281 O SER A 20 16.027 -1.402 -1.763 1.00 0.00 O ATOM 282 CB SER A 20 16.215 -4.419 -2.772 1.00 0.00 C ATOM 283 OG SER A 20 17.080 -3.664 -3.605 1.00 0.00 O ATOM 0 H SER A 20 14.772 -5.372 -1.025 1.00 0.00 H new ATOM 0 HA SER A 20 17.058 -3.622 -0.968 1.00 0.00 H new ATOM 0 HB2 SER A 20 16.604 -5.431 -2.663 1.00 0.00 H new ATOM 0 HB3 SER A 20 15.236 -4.503 -3.243 1.00 0.00 H new ATOM 0 HG SER A 20 17.156 -4.101 -4.479 1.00 0.00 H new ATOM 289 N SER A 21 14.082 -2.408 -1.277 1.00 0.00 N ATOM 290 CA SER A 21 13.314 -1.181 -1.368 1.00 0.00 C ATOM 291 C SER A 21 12.814 -0.762 0.013 1.00 0.00 C ATOM 292 O SER A 21 12.667 0.428 0.299 1.00 0.00 O ATOM 293 CB SER A 21 12.142 -1.351 -2.341 1.00 0.00 C ATOM 294 OG SER A 21 11.602 -0.101 -2.729 1.00 0.00 O ATOM 0 H SER A 21 13.536 -3.234 -1.031 1.00 0.00 H new ATOM 0 HA SER A 21 13.963 -0.394 -1.751 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.478 -1.893 -3.225 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.364 -1.955 -1.873 1.00 0.00 H new ATOM 0 HG SER A 21 10.858 -0.245 -3.350 1.00 0.00 H new ATOM 300 N GLY A 22 12.576 -1.747 0.877 1.00 0.00 N ATOM 301 CA GLY A 22 12.152 -1.452 2.233 1.00 0.00 C ATOM 302 C GLY A 22 10.656 -1.257 2.327 1.00 0.00 C ATOM 303 O GLY A 22 10.162 -0.591 3.236 1.00 0.00 O ATOM 0 H GLY A 22 12.669 -2.740 0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.454 -2.265 2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.658 -0.553 2.584 1.00 0.00 H new ATOM 307 N TYR A 23 9.938 -1.838 1.378 1.00 0.00 N ATOM 308 CA TYR A 23 8.489 -1.731 1.334 1.00 0.00 C ATOM 309 C TYR A 23 7.857 -3.110 1.281 1.00 0.00 C ATOM 310 O TYR A 23 8.486 -4.078 0.851 1.00 0.00 O ATOM 311 CB TYR A 23 8.037 -0.947 0.101 1.00 0.00 C ATOM 312 CG TYR A 23 8.451 0.502 0.090 1.00 0.00 C ATOM 313 CD1 TYR A 23 9.539 0.924 -0.659 1.00 0.00 C ATOM 314 CD2 TYR A 23 7.743 1.450 0.812 1.00 0.00 C ATOM 315 CE1 TYR A 23 9.912 2.249 -0.692 1.00 0.00 C ATOM 316 CE2 TYR A 23 8.111 2.780 0.789 1.00 0.00 C ATOM 317 CZ TYR A 23 9.198 3.174 0.035 1.00 0.00 C ATOM 318 OH TYR A 23 9.565 4.499 -0.008 1.00 0.00 O ATOM 0 H TYR A 23 10.340 -2.393 0.622 1.00 0.00 H new ATOM 0 HA TYR A 23 8.172 -1.208 2.236 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.438 -1.432 -0.789 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.951 -1.001 0.031 1.00 0.00 H new ATOM 0 HD1 TYR A 23 10.104 0.200 -1.227 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.891 1.144 1.401 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.759 2.560 -1.285 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.552 3.508 1.358 1.00 0.00 H new ATOM 0 HH TYR A 23 8.961 5.024 0.558 1.00 0.00 H new ATOM 328 N TYR A 24 6.621 -3.192 1.732 1.00 0.00 N ATOM 329 CA TYR A 24 5.820 -4.384 1.532 1.00 0.00 C ATOM 330 C TYR A 24 5.088 -4.284 0.205 1.00 0.00 C ATOM 331 O TYR A 24 4.219 -3.435 0.041 1.00 0.00 O ATOM 332 CB TYR A 24 4.810 -4.562 2.666 1.00 0.00 C ATOM 333 CG TYR A 24 5.424 -5.027 3.961 1.00 0.00 C ATOM 334 CD1 TYR A 24 5.615 -6.379 4.208 1.00 0.00 C ATOM 335 CD2 TYR A 24 5.807 -4.119 4.937 1.00 0.00 C ATOM 336 CE1 TYR A 24 6.171 -6.815 5.389 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.367 -4.547 6.123 1.00 0.00 C ATOM 338 CZ TYR A 24 6.546 -5.895 6.345 1.00 0.00 C ATOM 339 OH TYR A 24 7.100 -6.324 7.529 1.00 0.00 O ATOM 0 H TYR A 24 6.148 -2.445 2.241 1.00 0.00 H new ATOM 0 HA TYR A 24 6.482 -5.250 1.525 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.299 -3.614 2.837 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.052 -5.281 2.355 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.322 -7.102 3.461 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.665 -3.062 4.766 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.313 -7.871 5.566 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.664 -3.829 6.873 1.00 0.00 H new ATOM 0 HH TYR A 24 7.309 -5.550 8.092 1.00 0.00 H new ATOM 349 N TYR A 25 5.425 -5.145 -0.735 1.00 0.00 N ATOM 350 CA TYR A 25 4.814 -5.087 -2.048 1.00 0.00 C ATOM 351 C TYR A 25 3.387 -5.602 -1.990 1.00 0.00 C ATOM 352 O TYR A 25 3.113 -6.642 -1.389 1.00 0.00 O ATOM 353 CB TYR A 25 5.622 -5.893 -3.070 1.00 0.00 C ATOM 354 CG TYR A 25 4.951 -5.989 -4.422 1.00 0.00 C ATOM 355 CD1 TYR A 25 4.880 -4.885 -5.262 1.00 0.00 C ATOM 356 CD2 TYR A 25 4.383 -7.180 -4.854 1.00 0.00 C ATOM 357 CE1 TYR A 25 4.260 -4.965 -6.495 1.00 0.00 C ATOM 358 CE2 TYR A 25 3.762 -7.269 -6.085 1.00 0.00 C ATOM 359 CZ TYR A 25 3.703 -6.161 -6.902 1.00 0.00 C ATOM 360 OH TYR A 25 3.083 -6.248 -8.128 1.00 0.00 O ATOM 0 H TYR A 25 6.114 -5.888 -0.616 1.00 0.00 H new ATOM 0 HA TYR A 25 4.804 -4.045 -2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.603 -5.434 -3.191 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.786 -6.898 -2.682 1.00 0.00 H new ATOM 0 HD1 TYR A 25 5.316 -3.949 -4.947 1.00 0.00 H new ATOM 0 HD2 TYR A 25 4.427 -8.051 -4.217 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.212 -4.097 -7.136 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.325 -8.203 -6.406 1.00 0.00 H new ATOM 0 HH TYR A 25 2.746 -7.159 -8.260 1.00 0.00 H new ATOM 370 N ASP A 26 2.492 -4.844 -2.600 1.00 0.00 N ATOM 371 CA ASP A 26 1.079 -5.171 -2.642 1.00 0.00 C ATOM 372 C ASP A 26 0.695 -5.711 -4.011 1.00 0.00 C ATOM 373 O ASP A 26 0.492 -4.941 -4.952 1.00 0.00 O ATOM 374 CB ASP A 26 0.250 -3.924 -2.333 1.00 0.00 C ATOM 375 CG ASP A 26 -1.227 -4.139 -2.555 1.00 0.00 C ATOM 376 OD1 ASP A 26 -1.869 -4.789 -1.710 1.00 0.00 O ATOM 377 OD2 ASP A 26 -1.747 -3.654 -3.579 1.00 0.00 O ATOM 0 H ASP A 26 2.729 -3.978 -3.084 1.00 0.00 H new ATOM 0 HA ASP A 26 0.879 -5.938 -1.894 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.419 -3.628 -1.298 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.592 -3.101 -2.960 1.00 0.00 H new ATOM 382 N PRO A 27 0.630 -7.043 -4.151 1.00 0.00 N ATOM 383 CA PRO A 27 0.143 -7.692 -5.372 1.00 0.00 C ATOM 384 C PRO A 27 -1.369 -7.550 -5.533 1.00 0.00 C ATOM 385 O PRO A 27 -1.921 -7.821 -6.602 1.00 0.00 O ATOM 386 CB PRO A 27 0.520 -9.161 -5.163 1.00 0.00 C ATOM 387 CG PRO A 27 0.574 -9.330 -3.683 1.00 0.00 C ATOM 388 CD PRO A 27 1.072 -8.021 -3.143 1.00 0.00 C ATOM 0 HA PRO A 27 0.572 -7.251 -6.272 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -0.218 -9.827 -5.611 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.480 -9.393 -5.624 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -0.410 -9.571 -3.280 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.241 -10.147 -3.406 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.650 -7.805 -2.162 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.156 -8.020 -3.031 1.00 0.00 H new ATOM 396 N THR A 28 -2.028 -7.123 -4.462 1.00 0.00 N ATOM 397 CA THR A 28 -3.471 -6.964 -4.453 1.00 0.00 C ATOM 398 C THR A 28 -3.905 -5.906 -5.463 1.00 0.00 C ATOM 399 O THR A 28 -4.775 -6.149 -6.303 1.00 0.00 O ATOM 400 CB THR A 28 -3.963 -6.552 -3.055 1.00 0.00 C ATOM 401 OG1 THR A 28 -3.095 -7.101 -2.054 1.00 0.00 O ATOM 402 CG2 THR A 28 -5.384 -7.035 -2.814 1.00 0.00 C ATOM 0 H THR A 28 -1.576 -6.879 -3.581 1.00 0.00 H new ATOM 0 HA THR A 28 -3.910 -7.924 -4.724 1.00 0.00 H new ATOM 0 HB THR A 28 -3.952 -5.464 -2.996 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.416 -6.438 -1.811 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.708 -6.731 -1.819 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.048 -6.599 -3.561 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.417 -8.122 -2.890 1.00 0.00 H new ATOM 410 N THR A 29 -3.290 -4.738 -5.374 1.00 0.00 N ATOM 411 CA THR A 29 -3.600 -3.635 -6.264 1.00 0.00 C ATOM 412 C THR A 29 -2.382 -3.256 -7.110 1.00 0.00 C ATOM 413 O THR A 29 -2.497 -2.992 -8.310 1.00 0.00 O ATOM 414 CB THR A 29 -4.063 -2.407 -5.458 1.00 0.00 C ATOM 415 OG1 THR A 29 -4.933 -2.826 -4.397 1.00 0.00 O ATOM 416 CG2 THR A 29 -4.790 -1.413 -6.349 1.00 0.00 C ATOM 0 H THR A 29 -2.566 -4.530 -4.686 1.00 0.00 H new ATOM 0 HA THR A 29 -4.403 -3.958 -6.926 1.00 0.00 H new ATOM 0 HB THR A 29 -3.182 -1.918 -5.042 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.735 -2.310 -3.588 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.106 -0.555 -5.755 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.121 -1.078 -7.142 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.665 -1.891 -6.790 1.00 0.00 H new ATOM 424 N GLY A 30 -1.215 -3.249 -6.478 1.00 0.00 N ATOM 425 CA GLY A 30 0.005 -2.867 -7.167 1.00 0.00 C ATOM 426 C GLY A 30 0.689 -1.719 -6.467 1.00 0.00 C ATOM 427 O GLY A 30 1.239 -0.816 -7.102 1.00 0.00 O ATOM 0 H GLY A 30 -1.090 -3.502 -5.498 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.681 -3.721 -7.217 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.227 -2.584 -8.194 1.00 0.00 H new ATOM 431 N LEU A 31 0.655 -1.758 -5.146 1.00 0.00 N ATOM 432 CA LEU A 31 1.174 -0.668 -4.333 1.00 0.00 C ATOM 433 C LEU A 31 2.376 -1.118 -3.516 1.00 0.00 C ATOM 434 O LEU A 31 2.771 -2.282 -3.554 1.00 0.00 O ATOM 435 CB LEU A 31 0.077 -0.145 -3.397 1.00 0.00 C ATOM 436 CG LEU A 31 -1.183 0.375 -4.092 1.00 0.00 C ATOM 437 CD1 LEU A 31 -2.205 0.822 -3.060 1.00 0.00 C ATOM 438 CD2 LEU A 31 -0.842 1.521 -5.035 1.00 0.00 C ATOM 0 H LEU A 31 0.272 -2.536 -4.610 1.00 0.00 H new ATOM 0 HA LEU A 31 1.494 0.131 -5.002 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.208 -0.946 -2.715 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.494 0.658 -2.789 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.613 -0.435 -4.681 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.097 1.190 -3.567 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.472 -0.021 -2.423 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.781 1.618 -2.449 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.751 1.877 -5.519 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.390 2.336 -4.469 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.140 1.172 -5.793 1.00 0.00 H new ATOM 450 N TYR A 32 2.977 -0.179 -2.810 1.00 0.00 N ATOM 451 CA TYR A 32 4.022 -0.491 -1.849 1.00 0.00 C ATOM 452 C TYR A 32 3.638 0.045 -0.478 1.00 0.00 C ATOM 453 O TYR A 32 3.344 1.219 -0.328 1.00 0.00 O ATOM 454 CB TYR A 32 5.359 0.114 -2.288 1.00 0.00 C ATOM 455 CG TYR A 32 6.076 -0.672 -3.364 1.00 0.00 C ATOM 456 CD1 TYR A 32 6.885 -1.752 -3.033 1.00 0.00 C ATOM 457 CD2 TYR A 32 5.954 -0.331 -4.706 1.00 0.00 C ATOM 458 CE1 TYR A 32 7.553 -2.471 -4.005 1.00 0.00 C ATOM 459 CE2 TYR A 32 6.618 -1.049 -5.686 1.00 0.00 C ATOM 460 CZ TYR A 32 7.416 -2.117 -5.330 1.00 0.00 C ATOM 461 OH TYR A 32 8.084 -2.831 -6.300 1.00 0.00 O ATOM 0 H TYR A 32 2.758 0.814 -2.884 1.00 0.00 H new ATOM 0 HA TYR A 32 4.133 -1.574 -1.797 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.184 1.127 -2.650 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.011 0.194 -1.418 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.994 -2.035 -1.996 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.332 0.506 -4.988 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.179 -3.306 -3.728 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.512 -0.774 -6.725 1.00 0.00 H new ATOM 0 HH TYR A 32 7.880 -2.455 -7.182 1.00 0.00 H new ATOM 471 N TYR A 33 3.632 -0.815 0.516 1.00 0.00 N ATOM 472 CA TYR A 33 3.277 -0.412 1.862 1.00 0.00 C ATOM 473 C TYR A 33 4.521 -0.034 2.648 1.00 0.00 C ATOM 474 O TYR A 33 5.450 -0.833 2.774 1.00 0.00 O ATOM 475 CB TYR A 33 2.523 -1.544 2.563 1.00 0.00 C ATOM 476 CG TYR A 33 2.262 -1.294 4.028 1.00 0.00 C ATOM 477 CD1 TYR A 33 1.230 -0.462 4.441 1.00 0.00 C ATOM 478 CD2 TYR A 33 3.048 -1.896 5.001 1.00 0.00 C ATOM 479 CE1 TYR A 33 0.990 -0.239 5.782 1.00 0.00 C ATOM 480 CE2 TYR A 33 2.816 -1.677 6.342 1.00 0.00 C ATOM 481 CZ TYR A 33 1.786 -0.849 6.727 1.00 0.00 C ATOM 482 OH TYR A 33 1.546 -0.634 8.062 1.00 0.00 O ATOM 0 H TYR A 33 3.870 -1.802 0.419 1.00 0.00 H new ATOM 0 HA TYR A 33 2.628 0.462 1.809 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.571 -1.700 2.057 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.095 -2.466 2.459 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.606 0.018 3.702 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.856 -2.548 4.702 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.183 0.410 6.089 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.438 -2.152 7.086 1.00 0.00 H new ATOM 0 HH TYR A 33 2.195 -1.137 8.596 1.00 0.00 H new ATOM 492 N ASP A 34 4.543 1.187 3.160 1.00 0.00 N ATOM 493 CA ASP A 34 5.640 1.634 4.005 1.00 0.00 C ATOM 494 C ASP A 34 5.367 1.205 5.438 1.00 0.00 C ATOM 495 O ASP A 34 4.438 1.699 6.068 1.00 0.00 O ATOM 496 CB ASP A 34 5.794 3.155 3.942 1.00 0.00 C ATOM 497 CG ASP A 34 7.065 3.634 4.611 1.00 0.00 C ATOM 498 OD1 ASP A 34 8.011 4.012 3.899 1.00 0.00 O ATOM 499 OD2 ASP A 34 7.129 3.633 5.856 1.00 0.00 O ATOM 0 H ASP A 34 3.815 1.885 3.006 1.00 0.00 H new ATOM 0 HA ASP A 34 6.566 1.184 3.648 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.792 3.475 2.900 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.935 3.625 4.421 1.00 0.00 H new ATOM 504 N PRO A 35 6.154 0.263 5.962 1.00 0.00 N ATOM 505 CA PRO A 35 5.933 -0.290 7.301 1.00 0.00 C ATOM 506 C PRO A 35 6.093 0.735 8.417 1.00 0.00 C ATOM 507 O PRO A 35 5.502 0.586 9.492 1.00 0.00 O ATOM 508 CB PRO A 35 6.992 -1.387 7.437 1.00 0.00 C ATOM 509 CG PRO A 35 8.001 -1.123 6.366 1.00 0.00 C ATOM 510 CD PRO A 35 7.305 -0.353 5.281 1.00 0.00 C ATOM 0 HA PRO A 35 4.909 -0.650 7.401 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.455 -1.362 8.423 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.547 -2.375 7.319 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.843 -0.555 6.762 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.403 -2.059 5.977 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.960 0.401 4.844 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.985 -1.007 4.470 1.00 0.00 H new ATOM 518 N ASN A 36 6.880 1.768 8.167 1.00 0.00 N ATOM 519 CA ASN A 36 7.163 2.767 9.189 1.00 0.00 C ATOM 520 C ASN A 36 6.136 3.891 9.163 1.00 0.00 C ATOM 521 O ASN A 36 5.652 4.329 10.206 1.00 0.00 O ATOM 522 CB ASN A 36 8.563 3.343 8.997 1.00 0.00 C ATOM 523 CG ASN A 36 9.082 4.031 10.242 1.00 0.00 C ATOM 524 OD1 ASN A 36 9.800 5.027 10.162 1.00 0.00 O ATOM 525 ND2 ASN A 36 8.750 3.492 11.404 1.00 0.00 N ATOM 0 H ASN A 36 7.334 1.938 7.269 1.00 0.00 H new ATOM 0 HA ASN A 36 7.107 2.273 10.159 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.247 2.542 8.717 1.00 0.00 H new ATOM 0 HB3 ASN A 36 8.550 4.054 8.171 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.092 3.903 12.273 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.152 2.666 11.431 1.00 0.00 H new ATOM 532 N SER A 37 5.804 4.352 7.968 1.00 0.00 N ATOM 533 CA SER A 37 4.878 5.466 7.809 1.00 0.00 C ATOM 534 C SER A 37 3.434 4.970 7.744 1.00 0.00 C ATOM 535 O SER A 37 2.489 5.740 7.937 1.00 0.00 O ATOM 536 CB SER A 37 5.225 6.253 6.544 1.00 0.00 C ATOM 537 OG SER A 37 6.627 6.481 6.461 1.00 0.00 O ATOM 0 H SER A 37 6.162 3.973 7.091 1.00 0.00 H new ATOM 0 HA SER A 37 4.972 6.121 8.675 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.888 5.704 5.665 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.696 7.206 6.546 1.00 0.00 H new ATOM 0 HG SER A 37 7.084 5.639 6.256 1.00 0.00 H new ATOM 543 N GLN A 38 3.288 3.674 7.463 1.00 0.00 N ATOM 544 CA GLN A 38 1.989 3.004 7.393 1.00 0.00 C ATOM 545 C GLN A 38 1.116 3.571 6.278 1.00 0.00 C ATOM 546 O GLN A 38 -0.113 3.483 6.332 1.00 0.00 O ATOM 547 CB GLN A 38 1.267 3.062 8.739 1.00 0.00 C ATOM 548 CG GLN A 38 1.951 2.238 9.816 1.00 0.00 C ATOM 549 CD GLN A 38 1.261 2.332 11.165 1.00 0.00 C ATOM 550 OE1 GLN A 38 1.306 1.395 11.963 1.00 0.00 O ATOM 551 NE2 GLN A 38 0.616 3.457 11.428 1.00 0.00 N ATOM 0 H GLN A 38 4.076 3.054 7.276 1.00 0.00 H new ATOM 0 HA GLN A 38 2.178 1.957 7.155 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.205 4.100 9.067 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.244 2.707 8.612 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.982 1.195 9.502 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.984 2.571 9.919 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.602 4.210 10.740 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.132 3.571 12.319 1.00 0.00 H new ATOM 560 N TYR A 39 1.758 4.134 5.265 1.00 0.00 N ATOM 561 CA TYR A 39 1.059 4.616 4.085 1.00 0.00 C ATOM 562 C TYR A 39 1.332 3.704 2.904 1.00 0.00 C ATOM 563 O TYR A 39 2.225 2.852 2.953 1.00 0.00 O ATOM 564 CB TYR A 39 1.486 6.041 3.723 1.00 0.00 C ATOM 565 CG TYR A 39 0.886 7.113 4.600 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.465 7.098 4.919 1.00 0.00 C ATOM 567 CD2 TYR A 39 1.663 8.156 5.083 1.00 0.00 C ATOM 568 CE1 TYR A 39 -1.025 8.092 5.696 1.00 0.00 C ATOM 569 CE2 TYR A 39 1.112 9.151 5.865 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.234 9.116 6.167 1.00 0.00 C ATOM 571 OH TYR A 39 -0.791 10.114 6.934 1.00 0.00 O ATOM 0 H TYR A 39 2.769 4.268 5.238 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.006 4.618 4.315 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.572 6.107 3.780 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.209 6.238 2.687 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.088 6.295 4.553 1.00 0.00 H new ATOM 0 HD2 TYR A 39 2.716 8.190 4.843 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.078 8.067 5.933 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.731 9.953 6.239 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.097 10.758 7.186 1.00 0.00 H new ATOM 581 N TYR A 40 0.561 3.884 1.848 1.00 0.00 N ATOM 582 CA TYR A 40 0.754 3.131 0.627 1.00 0.00 C ATOM 583 C TYR A 40 1.403 4.001 -0.429 1.00 0.00 C ATOM 584 O TYR A 40 1.089 5.179 -0.563 1.00 0.00 O ATOM 585 CB TYR A 40 -0.573 2.575 0.117 1.00 0.00 C ATOM 586 CG TYR A 40 -1.159 1.526 1.027 1.00 0.00 C ATOM 587 CD1 TYR A 40 -2.131 1.852 1.964 1.00 0.00 C ATOM 588 CD2 TYR A 40 -0.723 0.211 0.959 1.00 0.00 C ATOM 589 CE1 TYR A 40 -2.652 0.892 2.808 1.00 0.00 C ATOM 590 CE2 TYR A 40 -1.242 -0.753 1.796 1.00 0.00 C ATOM 591 CZ TYR A 40 -2.207 -0.408 2.720 1.00 0.00 C ATOM 592 OH TYR A 40 -2.723 -1.366 3.562 1.00 0.00 O ATOM 0 H TYR A 40 -0.210 4.551 1.814 1.00 0.00 H new ATOM 0 HA TYR A 40 1.414 2.291 0.843 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -1.285 3.393 0.008 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.425 2.147 -0.874 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -2.484 2.870 2.033 1.00 0.00 H new ATOM 0 HD2 TYR A 40 0.035 -0.062 0.239 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.405 1.159 3.534 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -0.895 -1.774 1.729 1.00 0.00 H new ATOM 0 HH TYR A 40 -2.304 -2.231 3.370 1.00 0.00 H new ATOM 602 N TYR A 41 2.322 3.413 -1.153 1.00 0.00 N ATOM 603 CA TYR A 41 3.039 4.095 -2.198 1.00 0.00 C ATOM 604 C TYR A 41 2.590 3.569 -3.550 1.00 0.00 C ATOM 605 O TYR A 41 2.787 2.397 -3.870 1.00 0.00 O ATOM 606 CB TYR A 41 4.543 3.890 -2.010 1.00 0.00 C ATOM 607 CG TYR A 41 5.383 4.434 -3.137 1.00 0.00 C ATOM 608 CD1 TYR A 41 6.170 3.586 -3.903 1.00 0.00 C ATOM 609 CD2 TYR A 41 5.387 5.790 -3.442 1.00 0.00 C ATOM 610 CE1 TYR A 41 6.940 4.071 -4.937 1.00 0.00 C ATOM 611 CE2 TYR A 41 6.154 6.283 -4.477 1.00 0.00 C ATOM 612 CZ TYR A 41 6.930 5.418 -5.223 1.00 0.00 C ATOM 613 OH TYR A 41 7.699 5.899 -6.257 1.00 0.00 O ATOM 0 H TYR A 41 2.595 2.438 -1.031 1.00 0.00 H new ATOM 0 HA TYR A 41 2.827 5.163 -2.152 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.850 4.367 -1.079 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.743 2.824 -1.904 1.00 0.00 H new ATOM 0 HD1 TYR A 41 6.179 2.528 -3.685 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.780 6.468 -2.860 1.00 0.00 H new ATOM 0 HE1 TYR A 41 7.549 3.397 -5.521 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.148 7.339 -4.703 1.00 0.00 H new ATOM 0 HH TYR A 41 7.580 6.869 -6.330 1.00 0.00 H new ATOM 623 N ASN A 42 1.959 4.430 -4.321 1.00 0.00 N ATOM 624 CA ASN A 42 1.489 4.063 -5.646 1.00 0.00 C ATOM 625 C ASN A 42 2.675 3.961 -6.592 1.00 0.00 C ATOM 626 O ASN A 42 3.324 4.959 -6.885 1.00 0.00 O ATOM 627 CB ASN A 42 0.483 5.102 -6.158 1.00 0.00 C ATOM 628 CG ASN A 42 -0.250 4.654 -7.410 1.00 0.00 C ATOM 629 OD1 ASN A 42 0.285 3.906 -8.227 1.00 0.00 O ATOM 630 ND2 ASN A 42 -1.478 5.118 -7.575 1.00 0.00 N ATOM 0 H ASN A 42 1.758 5.394 -4.054 1.00 0.00 H new ATOM 0 HA ASN A 42 0.987 3.097 -5.597 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.244 5.312 -5.374 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.007 6.035 -6.365 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -2.015 4.857 -8.402 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -1.888 5.736 -6.875 1.00 0.00 H new ATOM 637 N SER A 43 2.959 2.755 -7.063 1.00 0.00 N ATOM 638 CA SER A 43 4.115 2.520 -7.920 1.00 0.00 C ATOM 639 C SER A 43 3.881 3.086 -9.323 1.00 0.00 C ATOM 640 O SER A 43 4.824 3.294 -10.089 1.00 0.00 O ATOM 641 CB SER A 43 4.414 1.018 -7.989 1.00 0.00 C ATOM 642 OG SER A 43 5.664 0.762 -8.605 1.00 0.00 O ATOM 0 H SER A 43 2.404 1.922 -6.866 1.00 0.00 H new ATOM 0 HA SER A 43 4.975 3.034 -7.492 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.411 0.599 -6.983 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.624 0.514 -8.546 1.00 0.00 H new ATOM 0 HG SER A 43 5.824 -0.205 -8.631 1.00 0.00 H new ATOM 648 N LEU A 44 2.622 3.350 -9.647 1.00 0.00 N ATOM 649 CA LEU A 44 2.257 3.865 -10.958 1.00 0.00 C ATOM 650 C LEU A 44 2.325 5.391 -10.985 1.00 0.00 C ATOM 651 O LEU A 44 2.965 5.978 -11.857 1.00 0.00 O ATOM 652 CB LEU A 44 0.846 3.394 -11.327 1.00 0.00 C ATOM 653 CG LEU A 44 0.311 3.896 -12.669 1.00 0.00 C ATOM 654 CD1 LEU A 44 1.142 3.351 -13.822 1.00 0.00 C ATOM 655 CD2 LEU A 44 -1.150 3.513 -12.834 1.00 0.00 C ATOM 0 H LEU A 44 1.833 3.215 -9.015 1.00 0.00 H new ATOM 0 HA LEU A 44 2.968 3.481 -11.689 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.837 2.304 -11.338 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.160 3.710 -10.541 1.00 0.00 H new ATOM 0 HG LEU A 44 0.387 4.983 -12.682 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.742 3.722 -14.766 1.00 0.00 H new ATOM 0 HD12 LEU A 44 2.176 3.679 -13.712 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.104 2.262 -13.815 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.516 3.878 -13.794 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.248 2.428 -12.797 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.736 3.958 -12.030 1.00 0.00 H new ATOM 667 N THR A 45 1.676 6.026 -10.022 1.00 0.00 N ATOM 668 CA THR A 45 1.570 7.481 -10.002 1.00 0.00 C ATOM 669 C THR A 45 2.665 8.107 -9.140 1.00 0.00 C ATOM 670 O THR A 45 2.924 9.310 -9.212 1.00 0.00 O ATOM 671 CB THR A 45 0.186 7.914 -9.480 1.00 0.00 C ATOM 672 OG1 THR A 45 -0.824 7.060 -10.036 1.00 0.00 O ATOM 673 CG2 THR A 45 -0.117 9.356 -9.850 1.00 0.00 C ATOM 0 H THR A 45 1.213 5.559 -9.242 1.00 0.00 H new ATOM 0 HA THR A 45 1.695 7.834 -11.026 1.00 0.00 H new ATOM 0 HB THR A 45 0.192 7.832 -8.393 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.704 7.334 -9.703 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.100 9.631 -9.468 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.638 10.010 -9.414 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.107 9.463 -10.935 1.00 0.00 H new ATOM 681 N GLN A 46 3.313 7.256 -8.339 1.00 0.00 N ATOM 682 CA GLN A 46 4.401 7.662 -7.446 1.00 0.00 C ATOM 683 C GLN A 46 3.908 8.650 -6.391 1.00 0.00 C ATOM 684 O GLN A 46 4.537 9.673 -6.131 1.00 0.00 O ATOM 685 CB GLN A 46 5.565 8.243 -8.251 1.00 0.00 C ATOM 686 CG GLN A 46 6.084 7.292 -9.316 1.00 0.00 C ATOM 687 CD GLN A 46 7.193 7.899 -10.157 1.00 0.00 C ATOM 688 OE1 GLN A 46 8.068 7.191 -10.658 1.00 0.00 O ATOM 689 NE2 GLN A 46 7.167 9.213 -10.317 1.00 0.00 N ATOM 0 H GLN A 46 3.096 6.260 -8.292 1.00 0.00 H new ATOM 0 HA GLN A 46 4.761 6.777 -6.921 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.244 9.171 -8.725 1.00 0.00 H new ATOM 0 HB3 GLN A 46 6.378 8.497 -7.571 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.452 6.384 -8.838 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.260 6.998 -9.967 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.425 9.765 -9.886 1.00 0.00 H new ATOM 0 HE22 GLN A 46 7.889 9.674 -10.872 1.00 0.00 H new ATOM 698 N GLN A 47 2.782 8.315 -5.778 1.00 0.00 N ATOM 699 CA GLN A 47 2.174 9.158 -4.756 1.00 0.00 C ATOM 700 C GLN A 47 1.856 8.327 -3.519 1.00 0.00 C ATOM 701 O GLN A 47 1.831 7.096 -3.585 1.00 0.00 O ATOM 702 CB GLN A 47 0.899 9.807 -5.297 1.00 0.00 C ATOM 703 CG GLN A 47 -0.209 8.815 -5.616 1.00 0.00 C ATOM 704 CD GLN A 47 -1.460 9.480 -6.164 1.00 0.00 C ATOM 705 OE1 GLN A 47 -2.181 8.893 -6.969 1.00 0.00 O ATOM 706 NE2 GLN A 47 -1.734 10.704 -5.729 1.00 0.00 N ATOM 0 H GLN A 47 2.266 7.457 -5.973 1.00 0.00 H new ATOM 0 HA GLN A 47 2.877 9.945 -4.483 1.00 0.00 H new ATOM 0 HB2 GLN A 47 0.530 10.526 -4.565 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.143 10.367 -6.200 1.00 0.00 H new ATOM 0 HG2 GLN A 47 0.158 8.090 -6.342 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.464 8.261 -4.713 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.112 11.159 -5.061 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.567 11.189 -6.063 1.00 0.00 H new ATOM 715 N TYR A 48 1.611 8.997 -2.402 1.00 0.00 N ATOM 716 CA TYR A 48 1.309 8.309 -1.156 1.00 0.00 C ATOM 717 C TYR A 48 -0.186 8.279 -0.896 1.00 0.00 C ATOM 718 O TYR A 48 -0.893 9.267 -1.106 1.00 0.00 O ATOM 719 CB TYR A 48 2.045 8.948 0.019 1.00 0.00 C ATOM 720 CG TYR A 48 3.470 8.468 0.148 1.00 0.00 C ATOM 721 CD1 TYR A 48 3.848 7.650 1.204 1.00 0.00 C ATOM 722 CD2 TYR A 48 4.435 8.818 -0.788 1.00 0.00 C ATOM 723 CE1 TYR A 48 5.144 7.195 1.326 1.00 0.00 C ATOM 724 CE2 TYR A 48 5.735 8.366 -0.673 1.00 0.00 C ATOM 725 CZ TYR A 48 6.085 7.557 0.384 1.00 0.00 C ATOM 726 OH TYR A 48 7.382 7.105 0.500 1.00 0.00 O ATOM 0 H TYR A 48 1.615 10.015 -2.333 1.00 0.00 H new ATOM 0 HA TYR A 48 1.657 7.281 -1.256 1.00 0.00 H new ATOM 0 HB2 TYR A 48 2.041 10.031 -0.102 1.00 0.00 H new ATOM 0 HB3 TYR A 48 1.508 8.728 0.941 1.00 0.00 H new ATOM 0 HD1 TYR A 48 3.114 7.365 1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 48 4.165 9.453 -1.618 1.00 0.00 H new ATOM 0 HE1 TYR A 48 5.421 6.559 2.154 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.474 8.646 -1.409 1.00 0.00 H new ATOM 0 HH TYR A 48 7.917 7.450 -0.245 1.00 0.00 H new ATOM 736 N LEU A 49 -0.653 7.142 -0.416 1.00 0.00 N ATOM 737 CA LEU A 49 -2.078 6.868 -0.310 1.00 0.00 C ATOM 738 C LEU A 49 -2.401 6.198 1.019 1.00 0.00 C ATOM 739 O LEU A 49 -1.502 5.758 1.737 1.00 0.00 O ATOM 740 CB LEU A 49 -2.510 5.944 -1.453 1.00 0.00 C ATOM 741 CG LEU A 49 -2.244 6.472 -2.863 1.00 0.00 C ATOM 742 CD1 LEU A 49 -2.186 5.329 -3.858 1.00 0.00 C ATOM 743 CD2 LEU A 49 -3.325 7.455 -3.266 1.00 0.00 C ATOM 0 H LEU A 49 -0.058 6.381 -0.088 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.615 7.814 -0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.997 4.989 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.577 5.746 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.281 6.983 -2.863 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.996 5.724 -4.856 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.384 4.645 -3.580 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.136 4.795 -3.854 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.125 7.824 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.294 6.957 -3.249 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -3.334 8.292 -2.568 1.00 0.00 H new ATOM 755 N TYR A 50 -3.684 6.122 1.335 1.00 0.00 N ATOM 756 CA TYR A 50 -4.146 5.393 2.504 1.00 0.00 C ATOM 757 C TYR A 50 -5.482 4.728 2.192 1.00 0.00 C ATOM 758 O TYR A 50 -6.250 5.223 1.363 1.00 0.00 O ATOM 759 CB TYR A 50 -4.267 6.317 3.729 1.00 0.00 C ATOM 760 CG TYR A 50 -5.386 7.341 3.666 1.00 0.00 C ATOM 761 CD1 TYR A 50 -6.597 7.111 4.310 1.00 0.00 C ATOM 762 CD2 TYR A 50 -5.226 8.542 2.987 1.00 0.00 C ATOM 763 CE1 TYR A 50 -7.614 8.045 4.278 1.00 0.00 C ATOM 764 CE2 TYR A 50 -6.239 9.481 2.947 1.00 0.00 C ATOM 765 CZ TYR A 50 -7.429 9.229 3.596 1.00 0.00 C ATOM 766 OH TYR A 50 -8.438 10.165 3.564 1.00 0.00 O ATOM 0 H TYR A 50 -4.429 6.560 0.793 1.00 0.00 H new ATOM 0 HA TYR A 50 -3.412 4.626 2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.412 5.699 4.615 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.322 6.844 3.859 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.745 6.185 4.845 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.294 8.746 2.481 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.548 7.849 4.784 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.099 10.408 2.410 1.00 0.00 H new ATOM 0 HH TYR A 50 -8.147 10.942 3.043 1.00 0.00 H new ATOM 776 N TRP A 51 -5.740 3.597 2.833 1.00 0.00 N ATOM 777 CA TRP A 51 -6.980 2.868 2.620 1.00 0.00 C ATOM 778 C TRP A 51 -8.120 3.504 3.402 1.00 0.00 C ATOM 779 O TRP A 51 -8.077 3.570 4.631 1.00 0.00 O ATOM 780 CB TRP A 51 -6.822 1.397 3.035 1.00 0.00 C ATOM 781 CG TRP A 51 -8.121 0.638 3.039 1.00 0.00 C ATOM 782 CD1 TRP A 51 -8.866 0.292 4.132 1.00 0.00 C ATOM 783 CD2 TRP A 51 -8.828 0.136 1.900 1.00 0.00 C ATOM 784 NE1 TRP A 51 -9.994 -0.386 3.738 1.00 0.00 N ATOM 785 CE2 TRP A 51 -9.992 -0.497 2.377 1.00 0.00 C ATOM 786 CE3 TRP A 51 -8.591 0.159 0.525 1.00 0.00 C ATOM 787 CZ2 TRP A 51 -10.914 -1.098 1.527 1.00 0.00 C ATOM 788 CZ3 TRP A 51 -9.507 -0.438 -0.319 1.00 0.00 C ATOM 789 CH2 TRP A 51 -10.656 -1.058 0.184 1.00 0.00 C ATOM 0 H TRP A 51 -5.106 3.165 3.505 1.00 0.00 H new ATOM 0 HA TRP A 51 -7.216 2.911 1.557 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -6.125 0.907 2.355 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -6.380 1.353 4.030 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -8.606 0.519 5.155 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -10.716 -0.748 4.361 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -7.707 0.635 0.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -11.801 -1.579 1.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -9.333 -0.426 -1.385 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -11.354 -1.515 -0.502 1.00 0.00 H new ATOM 800 N ASP A 52 -9.128 3.981 2.688 1.00 0.00 N ATOM 801 CA ASP A 52 -10.342 4.466 3.328 1.00 0.00 C ATOM 802 C ASP A 52 -11.447 3.433 3.188 1.00 0.00 C ATOM 803 O ASP A 52 -11.779 3.012 2.078 1.00 0.00 O ATOM 804 CB ASP A 52 -10.803 5.801 2.740 1.00 0.00 C ATOM 805 CG ASP A 52 -12.156 6.214 3.286 1.00 0.00 C ATOM 806 OD1 ASP A 52 -12.320 6.261 4.521 1.00 0.00 O ATOM 807 OD2 ASP A 52 -13.062 6.485 2.486 1.00 0.00 O ATOM 0 H ASP A 52 -9.130 4.043 1.670 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.118 4.628 4.382 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -10.067 6.573 2.967 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.857 5.722 1.654 1.00 0.00 H new ATOM 812 N GLY A 53 -12.010 3.035 4.318 1.00 0.00 N ATOM 813 CA GLY A 53 -13.033 2.012 4.322 1.00 0.00 C ATOM 814 C GLY A 53 -14.385 2.541 3.903 1.00 0.00 C ATOM 815 O GLY A 53 -15.307 1.766 3.645 1.00 0.00 O ATOM 0 H GLY A 53 -11.774 3.406 5.239 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -12.738 1.206 3.650 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -13.109 1.583 5.321 1.00 0.00 H new ATOM 819 N GLU A 54 -14.517 3.860 3.835 1.00 0.00 N ATOM 820 CA GLU A 54 -15.771 4.459 3.416 1.00 0.00 C ATOM 821 C GLU A 54 -15.875 4.435 1.892 1.00 0.00 C ATOM 822 O GLU A 54 -16.860 3.951 1.330 1.00 0.00 O ATOM 823 CB GLU A 54 -15.877 5.893 3.935 1.00 0.00 C ATOM 824 CG GLU A 54 -17.276 6.476 3.839 1.00 0.00 C ATOM 825 CD GLU A 54 -18.263 5.745 4.724 1.00 0.00 C ATOM 826 OE1 GLU A 54 -18.848 4.741 4.272 1.00 0.00 O ATOM 827 OE2 GLU A 54 -18.458 6.171 5.882 1.00 0.00 O ATOM 0 H GLU A 54 -13.779 4.526 4.062 1.00 0.00 H new ATOM 0 HA GLU A 54 -16.595 3.881 3.835 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -15.553 5.918 4.976 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -15.190 6.525 3.372 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -17.249 7.529 4.120 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -17.616 6.431 2.804 1.00 0.00 H new ATOM 834 N LYS A 55 -14.841 4.944 1.230 1.00 0.00 N ATOM 835 CA LYS A 55 -14.796 4.971 -0.229 1.00 0.00 C ATOM 836 C LYS A 55 -14.448 3.597 -0.799 1.00 0.00 C ATOM 837 O LYS A 55 -14.690 3.326 -1.980 1.00 0.00 O ATOM 838 CB LYS A 55 -13.756 5.980 -0.721 1.00 0.00 C ATOM 839 CG LYS A 55 -13.949 7.390 -0.196 1.00 0.00 C ATOM 840 CD LYS A 55 -12.824 8.299 -0.654 1.00 0.00 C ATOM 841 CE LYS A 55 -12.972 9.708 -0.105 1.00 0.00 C ATOM 842 NZ LYS A 55 -14.220 10.363 -0.577 1.00 0.00 N ATOM 0 H LYS A 55 -14.019 5.345 1.682 1.00 0.00 H new ATOM 0 HA LYS A 55 -15.788 5.264 -0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -12.765 5.631 -0.432 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -13.780 6.005 -1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -14.904 7.784 -0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.988 7.374 0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.869 7.883 -0.333 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.807 8.334 -1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.970 9.674 0.984 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.112 10.306 -0.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.209 11.367 -0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.284 10.284 -1.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -15.042 9.897 -0.143 1.00 0.00 H new ATOM 856 N GLU A 56 -13.880 2.744 0.058 1.00 0.00 N ATOM 857 CA GLU A 56 -13.406 1.416 -0.337 1.00 0.00 C ATOM 858 C GLU A 56 -12.298 1.535 -1.379 1.00 0.00 C ATOM 859 O GLU A 56 -12.267 0.798 -2.366 1.00 0.00 O ATOM 860 CB GLU A 56 -14.559 0.566 -0.881 1.00 0.00 C ATOM 861 CG GLU A 56 -15.620 0.229 0.154 1.00 0.00 C ATOM 862 CD GLU A 56 -16.872 -0.329 -0.481 1.00 0.00 C ATOM 863 OE1 GLU A 56 -17.029 -1.570 -0.520 1.00 0.00 O ATOM 864 OE2 GLU A 56 -17.706 0.471 -0.953 1.00 0.00 O ATOM 0 H GLU A 56 -13.736 2.955 1.045 1.00 0.00 H new ATOM 0 HA GLU A 56 -13.003 0.921 0.547 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -15.029 1.097 -1.709 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -14.154 -0.361 -1.286 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -15.219 -0.496 0.862 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -15.870 1.125 0.722 1.00 0.00 H new ATOM 871 N THR A 57 -11.376 2.459 -1.150 1.00 0.00 N ATOM 872 CA THR A 57 -10.309 2.706 -2.101 1.00 0.00 C ATOM 873 C THR A 57 -9.118 3.383 -1.424 1.00 0.00 C ATOM 874 O THR A 57 -9.195 3.788 -0.260 1.00 0.00 O ATOM 875 CB THR A 57 -10.811 3.573 -3.283 1.00 0.00 C ATOM 876 OG1 THR A 57 -9.852 3.560 -4.350 1.00 0.00 O ATOM 877 CG2 THR A 57 -11.073 5.009 -2.843 1.00 0.00 C ATOM 0 H THR A 57 -11.347 3.046 -0.317 1.00 0.00 H new ATOM 0 HA THR A 57 -9.984 1.741 -2.490 1.00 0.00 H new ATOM 0 HB THR A 57 -11.750 3.146 -3.635 1.00 0.00 H new ATOM 0 HG1 THR A 57 -10.181 4.110 -5.092 1.00 0.00 H new ATOM 0 HG21 THR A 57 -11.424 5.592 -3.694 1.00 0.00 H new ATOM 0 HG22 THR A 57 -11.831 5.017 -2.060 1.00 0.00 H new ATOM 0 HG23 THR A 57 -10.151 5.446 -2.459 1.00 0.00 H new ATOM 885 N TYR A 58 -8.017 3.484 -2.159 1.00 0.00 N ATOM 886 CA TYR A 58 -6.810 4.125 -1.665 1.00 0.00 C ATOM 887 C TYR A 58 -6.763 5.566 -2.145 1.00 0.00 C ATOM 888 O TYR A 58 -6.639 5.831 -3.342 1.00 0.00 O ATOM 889 CB TYR A 58 -5.564 3.371 -2.142 1.00 0.00 C ATOM 890 CG TYR A 58 -5.587 1.889 -1.826 1.00 0.00 C ATOM 891 CD1 TYR A 58 -6.145 0.974 -2.714 1.00 0.00 C ATOM 892 CD2 TYR A 58 -5.047 1.403 -0.640 1.00 0.00 C ATOM 893 CE1 TYR A 58 -6.168 -0.378 -2.427 1.00 0.00 C ATOM 894 CE2 TYR A 58 -5.066 0.052 -0.347 1.00 0.00 C ATOM 895 CZ TYR A 58 -5.628 -0.835 -1.244 1.00 0.00 C ATOM 896 OH TYR A 58 -5.649 -2.181 -0.957 1.00 0.00 O ATOM 0 H TYR A 58 -7.938 3.125 -3.110 1.00 0.00 H new ATOM 0 HA TYR A 58 -6.825 4.108 -0.575 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -5.462 3.502 -3.219 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -4.682 3.817 -1.682 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -6.567 1.326 -3.643 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -4.605 2.093 0.064 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.607 -1.073 -3.127 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -4.643 -0.308 0.579 1.00 0.00 H new ATOM 0 HH TYR A 58 -5.030 -2.368 -0.220 1.00 0.00 H new ATOM 906 N VAL A 59 -6.882 6.486 -1.208 1.00 0.00 N ATOM 907 CA VAL A 59 -6.916 7.904 -1.522 1.00 0.00 C ATOM 908 C VAL A 59 -5.635 8.591 -1.065 1.00 0.00 C ATOM 909 O VAL A 59 -4.978 8.125 -0.134 1.00 0.00 O ATOM 910 CB VAL A 59 -8.140 8.590 -0.878 1.00 0.00 C ATOM 911 CG1 VAL A 59 -9.380 8.374 -1.731 1.00 0.00 C ATOM 912 CG2 VAL A 59 -8.375 8.068 0.531 1.00 0.00 C ATOM 0 H VAL A 59 -6.958 6.275 -0.213 1.00 0.00 H new ATOM 0 HA VAL A 59 -6.999 7.998 -2.605 1.00 0.00 H new ATOM 0 HB VAL A 59 -7.936 9.659 -0.819 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -10.234 8.864 -1.263 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -9.218 8.797 -2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -9.579 7.306 -1.820 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -9.243 8.566 0.964 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -8.554 6.993 0.496 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -7.497 8.270 1.145 1.00 0.00 H new ATOM 922 N PRO A 60 -5.258 9.697 -1.734 1.00 0.00 N ATOM 923 CA PRO A 60 -4.021 10.433 -1.440 1.00 0.00 C ATOM 924 C PRO A 60 -3.929 10.868 0.017 1.00 0.00 C ATOM 925 O PRO A 60 -4.851 11.482 0.554 1.00 0.00 O ATOM 926 CB PRO A 60 -4.088 11.659 -2.360 1.00 0.00 C ATOM 927 CG PRO A 60 -5.504 11.730 -2.828 1.00 0.00 C ATOM 928 CD PRO A 60 -6.007 10.319 -2.835 1.00 0.00 C ATOM 0 HA PRO A 60 -3.142 9.811 -1.607 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.805 12.566 -1.826 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -3.402 11.557 -3.201 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -6.103 12.355 -2.166 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -5.565 12.171 -3.823 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.083 10.273 -2.668 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -5.811 9.825 -3.787 1.00 0.00 H new ATOM 936 N ALA A 61 -2.808 10.547 0.647 1.00 0.00 N ATOM 937 CA ALA A 61 -2.603 10.846 2.058 1.00 0.00 C ATOM 938 C ALA A 61 -1.784 12.117 2.244 1.00 0.00 C ATOM 939 O ALA A 61 -1.497 12.526 3.374 1.00 0.00 O ATOM 940 CB ALA A 61 -1.922 9.675 2.744 1.00 0.00 C ATOM 0 H ALA A 61 -2.021 10.076 0.200 1.00 0.00 H new ATOM 0 HA ALA A 61 -3.579 11.010 2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.773 9.908 3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -2.547 8.787 2.653 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.957 9.489 2.273 1.00 0.00 H new ATOM 946 N ALA A 62 -1.412 12.736 1.134 1.00 0.00 N ATOM 947 CA ALA A 62 -0.610 13.948 1.168 1.00 0.00 C ATOM 948 C ALA A 62 -1.049 14.920 0.077 1.00 0.00 C ATOM 949 O ALA A 62 -0.441 14.989 -0.992 1.00 0.00 O ATOM 950 CB ALA A 62 0.865 13.606 1.022 1.00 0.00 C ATOM 0 H ALA A 62 -1.654 12.417 0.196 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.760 14.435 2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 62 1.455 14.522 1.049 1.00 0.00 H new ATOM 0 HB2 ALA A 62 1.170 12.954 1.840 1.00 0.00 H new ATOM 0 HB3 ALA A 62 1.028 13.097 0.072 1.00 0.00 H new ATOM 956 N GLU A 63 -2.117 15.659 0.349 1.00 0.00 N ATOM 957 CA GLU A 63 -2.603 16.667 -0.582 1.00 0.00 C ATOM 958 C GLU A 63 -2.133 18.046 -0.134 1.00 0.00 C ATOM 959 O GLU A 63 -1.798 18.905 -0.955 1.00 0.00 O ATOM 960 CB GLU A 63 -4.132 16.621 -0.676 1.00 0.00 C ATOM 961 CG GLU A 63 -4.710 17.582 -1.702 1.00 0.00 C ATOM 962 CD GLU A 63 -6.208 17.439 -1.856 1.00 0.00 C ATOM 963 OE1 GLU A 63 -6.649 16.607 -2.677 1.00 0.00 O ATOM 964 OE2 GLU A 63 -6.955 18.168 -1.168 1.00 0.00 O ATOM 0 H GLU A 63 -2.663 15.579 1.207 1.00 0.00 H new ATOM 0 HA GLU A 63 -2.199 16.460 -1.573 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -4.441 15.606 -0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -4.554 16.851 0.302 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -4.475 18.605 -1.408 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -4.232 17.409 -2.666 1.00 0.00 H new ATOM 971 N SER A 64 -2.103 18.243 1.176 1.00 0.00 N ATOM 972 CA SER A 64 -1.593 19.471 1.755 1.00 0.00 C ATOM 973 C SER A 64 -0.102 19.332 2.035 1.00 0.00 C ATOM 974 O SER A 64 0.702 19.724 1.166 1.00 0.00 O ATOM 975 CB SER A 64 -2.351 19.800 3.041 1.00 0.00 C ATOM 976 OG SER A 64 -3.740 19.955 2.786 1.00 0.00 O ATOM 977 OXT SER A 64 0.255 18.799 3.104 1.00 0.00 O ATOM 0 H SER A 64 -2.429 17.561 1.860 1.00 0.00 H new ATOM 0 HA SER A 64 -1.741 20.287 1.048 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.198 19.006 3.771 1.00 0.00 H new ATOM 0 HB3 SER A 64 -1.953 20.716 3.478 1.00 0.00 H new ATOM 0 HG SER A 64 -4.205 20.163 3.623 1.00 0.00 H new TER 983 SER A 64