USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 442 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 52 CYS SG : rot 126:sc= 0.141 USER MOD Set 1.2: A 54 ASN : amide:sc= -1.72 K(o=0.57,f=-3.9!) USER MOD Set 1.3: A 57 CYS SG : rot 180:sc= 0.442 USER MOD Set 1.4: A 79 CYS SG : rot -67:sc= 0.541 USER MOD Set 1.5: A 82 CYS SG : rot 71:sc= 1.17 USER MOD Set 2.1: A 39 CYS SG : rot 175:sc= -0.0293 USER MOD Set 2.2: A 41 CYS SG : rot -83:sc= -3.08 USER MOD Set 2.3: A 46 TYR OH : rot 54:sc= -0.225! USER MOD Set 2.4: A 63 HIS : no HE2:sc= -1.34! C(o=-4.6!,f=-10!) USER MOD Set 2.5: A 66 CYS SG : rot -170:sc= 0.0956 USER MOD Set 3.1: A 37 THR OG1 : rot 25:sc= 0.34 USER MOD Set 3.2: A 42 HIS : no HD1:sc=-0.00623 X(o=0.33,f=0.23) USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.1 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0739 USER MOD Single : A 5 SER OG : rot 180:sc= -0.133 USER MOD Single : A 6 SER OG : rot 65:sc= 1.25 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.748 K(o=-0.75,f=-2!) USER MOD Single : A 45 SER OG : rot 45:sc= 0.524 USER MOD Single : A 49 MET CE :methyl 167:sc= -0.265 (180deg=-0.292) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 163:sc= -0.217 (180deg=-0.572) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 70.163 -25.960 -27.781 1.00 0.00 N ATOM 2 CA GLY A 1 69.450 -25.726 -26.539 1.00 0.00 C ATOM 3 C GLY A 1 69.404 -24.258 -26.165 1.00 0.00 C ATOM 4 O GLY A 1 70.027 -23.423 -26.821 1.00 0.00 O ATOM 0 H1 GLY A 1 69.512 -26.363 -28.485 1.00 0.00 H new ATOM 0 H2 GLY A 1 70.544 -25.060 -28.137 1.00 0.00 H new ATOM 0 H3 GLY A 1 70.945 -26.625 -27.613 1.00 0.00 H new ATOM 0 HA2 GLY A 1 68.433 -26.107 -26.630 1.00 0.00 H new ATOM 0 HA3 GLY A 1 69.929 -26.287 -25.737 1.00 0.00 H new ATOM 8 N SER A 2 68.662 -23.941 -25.109 1.00 0.00 N ATOM 9 CA SER A 2 68.532 -22.562 -24.652 1.00 0.00 C ATOM 10 C SER A 2 67.730 -22.492 -23.356 1.00 0.00 C ATOM 11 O SER A 2 67.252 -23.509 -22.853 1.00 0.00 O ATOM 12 CB SER A 2 67.860 -21.707 -25.727 1.00 0.00 C ATOM 13 OG SER A 2 68.299 -20.361 -25.658 1.00 0.00 O ATOM 0 H SER A 2 68.142 -24.620 -24.554 1.00 0.00 H new ATOM 0 HA SER A 2 69.532 -22.173 -24.461 1.00 0.00 H new ATOM 0 HB2 SER A 2 68.083 -22.115 -26.713 1.00 0.00 H new ATOM 0 HB3 SER A 2 66.778 -21.746 -25.603 1.00 0.00 H new ATOM 0 HG SER A 2 67.856 -19.836 -26.357 1.00 0.00 H new ATOM 19 N SER A 3 67.588 -21.284 -22.819 1.00 0.00 N ATOM 20 CA SER A 3 66.847 -21.081 -21.580 1.00 0.00 C ATOM 21 C SER A 3 66.660 -19.593 -21.297 1.00 0.00 C ATOM 22 O SER A 3 67.177 -18.743 -22.020 1.00 0.00 O ATOM 23 CB SER A 3 67.575 -21.746 -20.411 1.00 0.00 C ATOM 24 OG SER A 3 66.763 -21.768 -19.250 1.00 0.00 O ATOM 0 H SER A 3 67.976 -20.432 -23.223 1.00 0.00 H new ATOM 0 HA SER A 3 65.864 -21.538 -21.694 1.00 0.00 H new ATOM 0 HB2 SER A 3 67.853 -22.764 -20.684 1.00 0.00 H new ATOM 0 HB3 SER A 3 68.500 -21.209 -20.202 1.00 0.00 H new ATOM 0 HG SER A 3 67.251 -22.200 -18.518 1.00 0.00 H new ATOM 30 N GLY A 4 65.916 -19.288 -20.238 1.00 0.00 N ATOM 31 CA GLY A 4 65.673 -17.903 -19.877 1.00 0.00 C ATOM 32 C GLY A 4 64.877 -17.770 -18.594 1.00 0.00 C ATOM 33 O GLY A 4 64.522 -18.769 -17.969 1.00 0.00 O ATOM 0 H GLY A 4 65.478 -19.974 -19.624 1.00 0.00 H new ATOM 0 HA2 GLY A 4 66.627 -17.387 -19.764 1.00 0.00 H new ATOM 0 HA3 GLY A 4 65.137 -17.408 -20.687 1.00 0.00 H new ATOM 37 N SER A 5 64.596 -16.532 -18.200 1.00 0.00 N ATOM 38 CA SER A 5 63.841 -16.271 -16.980 1.00 0.00 C ATOM 39 C SER A 5 63.552 -14.781 -16.828 1.00 0.00 C ATOM 40 O SER A 5 64.090 -13.955 -17.564 1.00 0.00 O ATOM 41 CB SER A 5 64.611 -16.780 -15.760 1.00 0.00 C ATOM 42 OG SER A 5 63.819 -16.700 -14.587 1.00 0.00 O ATOM 0 H SER A 5 64.880 -15.694 -18.708 1.00 0.00 H new ATOM 0 HA SER A 5 62.892 -16.802 -17.049 1.00 0.00 H new ATOM 0 HB2 SER A 5 64.919 -17.813 -15.925 1.00 0.00 H new ATOM 0 HB3 SER A 5 65.520 -16.193 -15.629 1.00 0.00 H new ATOM 0 HG SER A 5 64.333 -17.033 -13.822 1.00 0.00 H new ATOM 48 N SER A 6 62.698 -14.445 -15.866 1.00 0.00 N ATOM 49 CA SER A 6 62.333 -13.055 -15.619 1.00 0.00 C ATOM 50 C SER A 6 61.458 -12.936 -14.375 1.00 0.00 C ATOM 51 O SER A 6 61.113 -13.936 -13.747 1.00 0.00 O ATOM 52 CB SER A 6 61.600 -12.475 -16.829 1.00 0.00 C ATOM 53 OG SER A 6 62.512 -11.902 -17.751 1.00 0.00 O ATOM 0 H SER A 6 62.246 -15.116 -15.245 1.00 0.00 H new ATOM 0 HA SER A 6 63.249 -12.489 -15.453 1.00 0.00 H new ATOM 0 HB2 SER A 6 61.026 -13.260 -17.321 1.00 0.00 H new ATOM 0 HB3 SER A 6 60.888 -11.718 -16.499 1.00 0.00 H new ATOM 0 HG SER A 6 63.084 -12.604 -18.124 1.00 0.00 H new ATOM 59 N GLY A 7 61.103 -11.704 -14.024 1.00 0.00 N ATOM 60 CA GLY A 7 60.271 -11.475 -12.857 1.00 0.00 C ATOM 61 C GLY A 7 59.250 -10.376 -13.079 1.00 0.00 C ATOM 62 O GLY A 7 58.877 -10.087 -14.215 1.00 0.00 O ATOM 0 H GLY A 7 61.377 -10.860 -14.527 1.00 0.00 H new ATOM 0 HA2 GLY A 7 59.755 -12.399 -12.596 1.00 0.00 H new ATOM 0 HA3 GLY A 7 60.904 -11.213 -12.009 1.00 0.00 H new ATOM 66 N SER A 8 58.797 -9.764 -11.990 1.00 0.00 N ATOM 67 CA SER A 8 57.809 -8.694 -12.070 1.00 0.00 C ATOM 68 C SER A 8 57.558 -8.082 -10.695 1.00 0.00 C ATOM 69 O SER A 8 57.133 -8.755 -9.756 1.00 0.00 O ATOM 70 CB SER A 8 56.497 -9.226 -12.651 1.00 0.00 C ATOM 71 OG SER A 8 55.492 -8.227 -12.638 1.00 0.00 O ATOM 0 H SER A 8 59.098 -9.990 -11.042 1.00 0.00 H new ATOM 0 HA SER A 8 58.202 -7.918 -12.727 1.00 0.00 H new ATOM 0 HB2 SER A 8 56.660 -9.569 -13.673 1.00 0.00 H new ATOM 0 HB3 SER A 8 56.164 -10.089 -12.075 1.00 0.00 H new ATOM 0 HG SER A 8 54.664 -8.591 -13.016 1.00 0.00 H new ATOM 77 N PRO A 9 57.828 -6.774 -10.572 1.00 0.00 N ATOM 78 CA PRO A 9 57.639 -6.041 -9.317 1.00 0.00 C ATOM 79 C PRO A 9 56.166 -5.871 -8.961 1.00 0.00 C ATOM 80 O PRO A 9 55.291 -6.432 -9.619 1.00 0.00 O ATOM 81 CB PRO A 9 58.281 -4.681 -9.600 1.00 0.00 C ATOM 82 CG PRO A 9 58.201 -4.525 -11.080 1.00 0.00 C ATOM 83 CD PRO A 9 58.338 -5.910 -11.650 1.00 0.00 C ATOM 0 HA PRO A 9 58.078 -6.566 -8.469 1.00 0.00 H new ATOM 0 HB2 PRO A 9 57.750 -3.878 -9.088 1.00 0.00 H new ATOM 0 HB3 PRO A 9 59.314 -4.651 -9.254 1.00 0.00 H new ATOM 0 HG2 PRO A 9 57.253 -4.074 -11.374 1.00 0.00 H new ATOM 0 HG3 PRO A 9 58.993 -3.872 -11.447 1.00 0.00 H new ATOM 0 HD2 PRO A 9 57.759 -6.027 -12.566 1.00 0.00 H new ATOM 0 HD3 PRO A 9 59.374 -6.143 -11.896 1.00 0.00 H new ATOM 91 N GLU A 10 55.900 -5.092 -7.917 1.00 0.00 N ATOM 92 CA GLU A 10 54.532 -4.850 -7.475 1.00 0.00 C ATOM 93 C GLU A 10 54.380 -3.432 -6.930 1.00 0.00 C ATOM 94 O GLU A 10 55.356 -2.689 -6.823 1.00 0.00 O ATOM 95 CB GLU A 10 54.131 -5.866 -6.403 1.00 0.00 C ATOM 96 CG GLU A 10 54.063 -7.295 -6.915 1.00 0.00 C ATOM 97 CD GLU A 10 52.834 -7.554 -7.764 1.00 0.00 C ATOM 98 OE1 GLU A 10 52.669 -6.867 -8.794 1.00 0.00 O ATOM 99 OE2 GLU A 10 52.037 -8.443 -7.398 1.00 0.00 O ATOM 0 H GLU A 10 56.613 -4.618 -7.362 1.00 0.00 H new ATOM 0 HA GLU A 10 53.873 -4.963 -8.336 1.00 0.00 H new ATOM 0 HB2 GLU A 10 54.846 -5.817 -5.582 1.00 0.00 H new ATOM 0 HB3 GLU A 10 53.159 -5.588 -5.996 1.00 0.00 H new ATOM 0 HG2 GLU A 10 54.956 -7.509 -7.501 1.00 0.00 H new ATOM 0 HG3 GLU A 10 54.065 -7.981 -6.068 1.00 0.00 H new ATOM 106 N TYR A 11 53.150 -3.066 -6.586 1.00 0.00 N ATOM 107 CA TYR A 11 52.869 -1.737 -6.055 1.00 0.00 C ATOM 108 C TYR A 11 52.058 -1.827 -4.766 1.00 0.00 C ATOM 109 O TYR A 11 51.678 -2.913 -4.332 1.00 0.00 O ATOM 110 CB TYR A 11 52.114 -0.901 -7.089 1.00 0.00 C ATOM 111 CG TYR A 11 53.012 -0.264 -8.126 1.00 0.00 C ATOM 112 CD1 TYR A 11 54.127 0.474 -7.749 1.00 0.00 C ATOM 113 CD2 TYR A 11 52.745 -0.402 -9.483 1.00 0.00 C ATOM 114 CE1 TYR A 11 54.949 1.058 -8.693 1.00 0.00 C ATOM 115 CE2 TYR A 11 53.563 0.177 -10.434 1.00 0.00 C ATOM 116 CZ TYR A 11 54.663 0.907 -10.034 1.00 0.00 C ATOM 117 OH TYR A 11 55.481 1.486 -10.977 1.00 0.00 O ATOM 0 H TYR A 11 52.332 -3.670 -6.665 1.00 0.00 H new ATOM 0 HA TYR A 11 53.820 -1.253 -5.832 1.00 0.00 H new ATOM 0 HB2 TYR A 11 51.384 -1.534 -7.593 1.00 0.00 H new ATOM 0 HB3 TYR A 11 51.556 -0.119 -6.574 1.00 0.00 H new ATOM 0 HD1 TYR A 11 54.355 0.593 -6.700 1.00 0.00 H new ATOM 0 HD2 TYR A 11 51.884 -0.971 -9.799 1.00 0.00 H new ATOM 0 HE1 TYR A 11 55.811 1.630 -8.383 1.00 0.00 H new ATOM 0 HE2 TYR A 11 53.342 0.059 -11.485 1.00 0.00 H new ATOM 0 HH TYR A 11 55.141 1.284 -11.874 1.00 0.00 H new ATOM 127 N GLY A 12 51.796 -0.673 -4.158 1.00 0.00 N ATOM 128 CA GLY A 12 51.031 -0.642 -2.925 1.00 0.00 C ATOM 129 C GLY A 12 49.580 -0.266 -3.152 1.00 0.00 C ATOM 130 O GLY A 12 49.016 -0.552 -4.208 1.00 0.00 O ATOM 0 H GLY A 12 52.100 0.240 -4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 12 51.079 -1.620 -2.447 1.00 0.00 H new ATOM 0 HA3 GLY A 12 51.485 0.072 -2.237 1.00 0.00 H new ATOM 134 N MET A 13 48.975 0.376 -2.158 1.00 0.00 N ATOM 135 CA MET A 13 47.580 0.791 -2.255 1.00 0.00 C ATOM 136 C MET A 13 47.352 2.106 -1.517 1.00 0.00 C ATOM 137 O MET A 13 48.055 2.441 -0.564 1.00 0.00 O ATOM 138 CB MET A 13 46.662 -0.293 -1.686 1.00 0.00 C ATOM 139 CG MET A 13 46.417 -1.447 -2.645 1.00 0.00 C ATOM 140 SD MET A 13 45.216 -1.041 -3.927 1.00 0.00 S ATOM 141 CE MET A 13 44.716 -2.678 -4.453 1.00 0.00 C ATOM 0 H MET A 13 49.428 0.620 -1.277 1.00 0.00 H new ATOM 0 HA MET A 13 47.344 0.940 -3.309 1.00 0.00 H new ATOM 0 HB2 MET A 13 47.099 -0.682 -0.767 1.00 0.00 H new ATOM 0 HB3 MET A 13 45.705 0.156 -1.419 1.00 0.00 H new ATOM 0 HG2 MET A 13 47.359 -1.732 -3.113 1.00 0.00 H new ATOM 0 HG3 MET A 13 46.065 -2.312 -2.084 1.00 0.00 H new ATOM 0 HE1 MET A 13 43.973 -2.594 -5.246 1.00 0.00 H new ATOM 0 HE2 MET A 13 45.584 -3.221 -4.826 1.00 0.00 H new ATOM 0 HE3 MET A 13 44.286 -3.216 -3.608 1.00 0.00 H new ATOM 151 N PRO A 14 46.345 2.871 -1.965 1.00 0.00 N ATOM 152 CA PRO A 14 46.001 4.161 -1.361 1.00 0.00 C ATOM 153 C PRO A 14 45.394 4.006 0.029 1.00 0.00 C ATOM 154 O PRO A 14 45.392 2.915 0.598 1.00 0.00 O ATOM 155 CB PRO A 14 44.972 4.744 -2.332 1.00 0.00 C ATOM 156 CG PRO A 14 44.368 3.558 -3.002 1.00 0.00 C ATOM 157 CD PRO A 14 45.465 2.534 -3.097 1.00 0.00 C ATOM 0 HA PRO A 14 46.878 4.792 -1.219 1.00 0.00 H new ATOM 0 HB2 PRO A 14 44.217 5.328 -1.805 1.00 0.00 H new ATOM 0 HB3 PRO A 14 45.443 5.410 -3.055 1.00 0.00 H new ATOM 0 HG2 PRO A 14 43.524 3.174 -2.429 1.00 0.00 H new ATOM 0 HG3 PRO A 14 43.990 3.818 -3.991 1.00 0.00 H new ATOM 0 HD2 PRO A 14 45.076 1.519 -3.015 1.00 0.00 H new ATOM 0 HD3 PRO A 14 45.992 2.597 -4.049 1.00 0.00 H new ATOM 165 N SER A 15 44.879 5.106 0.571 1.00 0.00 N ATOM 166 CA SER A 15 44.272 5.093 1.897 1.00 0.00 C ATOM 167 C SER A 15 42.767 4.860 1.803 1.00 0.00 C ATOM 168 O SER A 15 42.209 4.764 0.710 1.00 0.00 O ATOM 169 CB SER A 15 44.552 6.410 2.622 1.00 0.00 C ATOM 170 OG SER A 15 45.942 6.679 2.673 1.00 0.00 O ATOM 0 H SER A 15 44.870 6.017 0.112 1.00 0.00 H new ATOM 0 HA SER A 15 44.714 4.274 2.464 1.00 0.00 H new ATOM 0 HB2 SER A 15 44.039 7.226 2.112 1.00 0.00 H new ATOM 0 HB3 SER A 15 44.150 6.364 3.634 1.00 0.00 H new ATOM 0 HG SER A 15 46.094 7.527 3.140 1.00 0.00 H new ATOM 176 N VAL A 16 42.115 4.771 2.958 1.00 0.00 N ATOM 177 CA VAL A 16 40.675 4.551 3.007 1.00 0.00 C ATOM 178 C VAL A 16 40.024 5.414 4.082 1.00 0.00 C ATOM 179 O VAL A 16 40.626 5.694 5.119 1.00 0.00 O ATOM 180 CB VAL A 16 40.342 3.072 3.281 1.00 0.00 C ATOM 181 CG1 VAL A 16 38.837 2.873 3.380 1.00 0.00 C ATOM 182 CG2 VAL A 16 40.936 2.183 2.199 1.00 0.00 C ATOM 0 H VAL A 16 42.561 4.848 3.872 1.00 0.00 H new ATOM 0 HA VAL A 16 40.279 4.830 2.031 1.00 0.00 H new ATOM 0 HB VAL A 16 40.785 2.788 4.236 1.00 0.00 H new ATOM 0 HG11 VAL A 16 38.621 1.822 3.574 1.00 0.00 H new ATOM 0 HG12 VAL A 16 38.442 3.481 4.194 1.00 0.00 H new ATOM 0 HG13 VAL A 16 38.368 3.173 2.443 1.00 0.00 H new ATOM 0 HG21 VAL A 16 40.691 1.142 2.409 1.00 0.00 H new ATOM 0 HG22 VAL A 16 40.524 2.465 1.230 1.00 0.00 H new ATOM 0 HG23 VAL A 16 42.019 2.305 2.182 1.00 0.00 H new ATOM 192 N THR A 17 38.789 5.835 3.828 1.00 0.00 N ATOM 193 CA THR A 17 38.055 6.668 4.772 1.00 0.00 C ATOM 194 C THR A 17 38.355 6.262 6.211 1.00 0.00 C ATOM 195 O THR A 17 38.526 5.080 6.511 1.00 0.00 O ATOM 196 CB THR A 17 36.536 6.583 4.534 1.00 0.00 C ATOM 197 OG1 THR A 17 36.238 6.871 3.163 1.00 0.00 O ATOM 198 CG2 THR A 17 35.791 7.556 5.435 1.00 0.00 C ATOM 0 H THR A 17 38.276 5.612 2.975 1.00 0.00 H new ATOM 0 HA THR A 17 38.384 7.694 4.610 1.00 0.00 H new ATOM 0 HB THR A 17 36.210 5.570 4.772 1.00 0.00 H new ATOM 0 HG1 THR A 17 35.270 6.813 3.019 1.00 0.00 H new ATOM 0 HG21 THR A 17 34.720 7.477 5.248 1.00 0.00 H new ATOM 0 HG22 THR A 17 35.996 7.316 6.478 1.00 0.00 H new ATOM 0 HG23 THR A 17 36.122 8.573 5.225 1.00 0.00 H new ATOM 464 N PRO A 36 3.742 18.120 -7.524 1.00 0.00 N ATOM 465 CA PRO A 36 2.822 16.994 -7.337 1.00 0.00 C ATOM 466 C PRO A 36 3.548 15.654 -7.291 1.00 0.00 C ATOM 467 O PRO A 36 4.464 15.404 -8.076 1.00 0.00 O ATOM 468 CB PRO A 36 1.915 17.069 -8.568 1.00 0.00 C ATOM 469 CG PRO A 36 2.735 17.762 -9.601 1.00 0.00 C ATOM 470 CD PRO A 36 3.605 18.736 -8.855 1.00 0.00 C ATOM 0 HA PRO A 36 2.285 17.059 -6.391 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.616 16.075 -8.901 1.00 0.00 H new ATOM 0 HB3 PRO A 36 1.000 17.621 -8.353 1.00 0.00 H new ATOM 0 HG2 PRO A 36 3.339 17.049 -10.162 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.100 18.278 -10.321 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.573 18.864 -9.340 1.00 0.00 H new ATOM 0 HD3 PRO A 36 3.145 19.722 -8.796 1.00 0.00 H new ATOM 478 N THR A 37 3.133 14.793 -6.367 1.00 0.00 N ATOM 479 CA THR A 37 3.744 13.478 -6.218 1.00 0.00 C ATOM 480 C THR A 37 2.900 12.401 -6.887 1.00 0.00 C ATOM 481 O THR A 37 1.708 12.270 -6.608 1.00 0.00 O ATOM 482 CB THR A 37 3.939 13.114 -4.734 1.00 0.00 C ATOM 483 OG1 THR A 37 2.671 13.072 -4.069 1.00 0.00 O ATOM 484 CG2 THR A 37 4.846 14.122 -4.044 1.00 0.00 C ATOM 0 H THR A 37 2.376 14.983 -5.710 1.00 0.00 H new ATOM 0 HA THR A 37 4.719 13.526 -6.704 1.00 0.00 H new ATOM 0 HB THR A 37 4.409 12.132 -4.682 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.964 12.892 -4.723 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.969 13.844 -2.997 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.820 14.130 -4.534 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.400 15.115 -4.106 1.00 0.00 H new ATOM 492 N TYR A 38 3.524 11.630 -7.771 1.00 0.00 N ATOM 493 CA TYR A 38 2.829 10.564 -8.482 1.00 0.00 C ATOM 494 C TYR A 38 3.284 9.193 -7.989 1.00 0.00 C ATOM 495 O TYR A 38 2.492 8.421 -7.447 1.00 0.00 O ATOM 496 CB TYR A 38 3.072 10.683 -9.987 1.00 0.00 C ATOM 497 CG TYR A 38 2.283 11.794 -10.642 1.00 0.00 C ATOM 498 CD1 TYR A 38 2.656 13.123 -10.486 1.00 0.00 C ATOM 499 CD2 TYR A 38 1.164 11.514 -11.418 1.00 0.00 C ATOM 500 CE1 TYR A 38 1.937 14.141 -11.082 1.00 0.00 C ATOM 501 CE2 TYR A 38 0.440 12.526 -12.018 1.00 0.00 C ATOM 502 CZ TYR A 38 0.830 13.838 -11.847 1.00 0.00 C ATOM 503 OH TYR A 38 0.113 14.849 -12.444 1.00 0.00 O ATOM 0 H TYR A 38 4.511 11.724 -8.012 1.00 0.00 H new ATOM 0 HA TYR A 38 1.762 10.666 -8.284 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.135 10.851 -10.163 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.816 9.737 -10.464 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.523 13.364 -9.889 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.856 10.488 -11.554 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.240 15.169 -10.950 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.427 12.291 -12.618 1.00 0.00 H new ATOM 0 HH TYR A 38 -0.635 14.466 -12.948 1.00 0.00 H new ATOM 513 N CYS A 39 4.565 8.899 -8.180 1.00 0.00 N ATOM 514 CA CYS A 39 5.128 7.623 -7.755 1.00 0.00 C ATOM 515 C CYS A 39 4.457 7.131 -6.476 1.00 0.00 C ATOM 516 O CYS A 39 3.988 7.927 -5.662 1.00 0.00 O ATOM 517 CB CYS A 39 6.636 7.755 -7.535 1.00 0.00 C ATOM 518 SG CYS A 39 7.496 6.166 -7.302 1.00 0.00 S ATOM 0 H CYS A 39 5.233 9.527 -8.626 1.00 0.00 H new ATOM 0 HA CYS A 39 4.945 6.893 -8.544 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.073 8.270 -8.390 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.811 8.382 -6.661 1.00 0.00 H new ATOM 0 HG CYS A 39 8.778 6.372 -7.236 1.00 0.00 H new ATOM 523 N LEU A 40 4.416 5.814 -6.305 1.00 0.00 N ATOM 524 CA LEU A 40 3.803 5.214 -5.125 1.00 0.00 C ATOM 525 C LEU A 40 4.372 5.822 -3.847 1.00 0.00 C ATOM 526 O LEU A 40 3.635 6.116 -2.905 1.00 0.00 O ATOM 527 CB LEU A 40 4.024 3.700 -5.125 1.00 0.00 C ATOM 528 CG LEU A 40 4.037 3.024 -6.496 1.00 0.00 C ATOM 529 CD1 LEU A 40 5.462 2.882 -7.007 1.00 0.00 C ATOM 530 CD2 LEU A 40 3.355 1.665 -6.428 1.00 0.00 C ATOM 0 H LEU A 40 4.800 5.141 -6.969 1.00 0.00 H new ATOM 0 HA LEU A 40 2.733 5.419 -5.158 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.973 3.491 -4.630 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.242 3.239 -4.522 1.00 0.00 H new ATOM 0 HG LEU A 40 3.483 3.651 -7.194 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.452 2.399 -7.984 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.917 3.869 -7.095 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.040 2.277 -6.309 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.374 1.199 -7.413 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.881 1.029 -5.716 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.321 1.792 -6.107 1.00 0.00 H new ATOM 542 N CYS A 41 5.687 6.011 -3.823 1.00 0.00 N ATOM 543 CA CYS A 41 6.356 6.587 -2.662 1.00 0.00 C ATOM 544 C CYS A 41 5.796 7.970 -2.342 1.00 0.00 C ATOM 545 O CYS A 41 6.063 8.528 -1.277 1.00 0.00 O ATOM 546 CB CYS A 41 7.863 6.679 -2.910 1.00 0.00 C ATOM 547 SG CYS A 41 8.345 7.983 -4.087 1.00 0.00 S ATOM 0 H CYS A 41 6.311 5.774 -4.594 1.00 0.00 H new ATOM 0 HA CYS A 41 6.174 5.935 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 41 8.366 6.858 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 41 8.218 5.718 -3.283 1.00 0.00 H new ATOM 0 HG CYS A 41 8.216 7.540 -5.302 1.00 0.00 H new ATOM 552 N HIS A 42 5.019 8.517 -3.271 1.00 0.00 N ATOM 553 CA HIS A 42 4.421 9.835 -3.088 1.00 0.00 C ATOM 554 C HIS A 42 5.497 10.911 -2.985 1.00 0.00 C ATOM 555 O HIS A 42 5.537 11.670 -2.017 1.00 0.00 O ATOM 556 CB HIS A 42 3.545 9.851 -1.834 1.00 0.00 C ATOM 557 CG HIS A 42 2.180 9.274 -2.049 1.00 0.00 C ATOM 558 ND1 HIS A 42 1.191 9.924 -2.756 1.00 0.00 N ATOM 559 CD2 HIS A 42 1.642 8.098 -1.647 1.00 0.00 C ATOM 560 CE1 HIS A 42 0.103 9.175 -2.778 1.00 0.00 C ATOM 561 NE2 HIS A 42 0.351 8.061 -2.113 1.00 0.00 N ATOM 0 H HIS A 42 4.789 8.069 -4.158 1.00 0.00 H new ATOM 0 HA HIS A 42 3.801 10.049 -3.958 1.00 0.00 H new ATOM 0 HB2 HIS A 42 4.046 9.292 -1.044 1.00 0.00 H new ATOM 0 HB3 HIS A 42 3.445 10.878 -1.484 1.00 0.00 H new ATOM 0 HD2 HIS A 42 2.136 7.332 -1.068 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -0.830 9.430 -3.258 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.309 7.297 -1.969 1.00 0.00 H new ATOM 570 N GLN A 43 6.367 10.969 -3.988 1.00 0.00 N ATOM 571 CA GLN A 43 7.444 11.951 -4.009 1.00 0.00 C ATOM 572 C GLN A 43 7.473 12.700 -5.337 1.00 0.00 C ATOM 573 O GLN A 43 6.929 12.232 -6.337 1.00 0.00 O ATOM 574 CB GLN A 43 8.791 11.267 -3.766 1.00 0.00 C ATOM 575 CG GLN A 43 8.932 10.679 -2.372 1.00 0.00 C ATOM 576 CD GLN A 43 8.602 11.678 -1.280 1.00 0.00 C ATOM 577 OE1 GLN A 43 8.711 12.888 -1.477 1.00 0.00 O ATOM 578 NE2 GLN A 43 8.194 11.175 -0.121 1.00 0.00 N ATOM 0 H GLN A 43 6.347 10.348 -4.797 1.00 0.00 H new ATOM 0 HA GLN A 43 7.261 12.671 -3.211 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.924 10.473 -4.501 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.591 11.990 -3.929 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.275 9.814 -2.279 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.952 10.320 -2.235 1.00 0.00 H new ATOM 0 HE21 GLN A 43 8.118 10.165 -0.002 1.00 0.00 H new ATOM 0 HE22 GLN A 43 7.956 11.799 0.650 1.00 0.00 H new ATOM 587 N VAL A 44 8.111 13.866 -5.340 1.00 0.00 N ATOM 588 CA VAL A 44 8.211 14.680 -6.545 1.00 0.00 C ATOM 589 C VAL A 44 8.541 13.822 -7.762 1.00 0.00 C ATOM 590 O VAL A 44 9.343 12.892 -7.679 1.00 0.00 O ATOM 591 CB VAL A 44 9.285 15.774 -6.396 1.00 0.00 C ATOM 592 CG1 VAL A 44 10.615 15.164 -5.980 1.00 0.00 C ATOM 593 CG2 VAL A 44 9.431 16.557 -7.692 1.00 0.00 C ATOM 0 H VAL A 44 8.567 14.268 -4.521 1.00 0.00 H new ATOM 0 HA VAL A 44 7.239 15.152 -6.689 1.00 0.00 H new ATOM 0 HB VAL A 44 8.969 16.465 -5.614 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.361 15.952 -5.880 1.00 0.00 H new ATOM 0 HG12 VAL A 44 10.498 14.652 -5.025 1.00 0.00 H new ATOM 0 HG13 VAL A 44 10.940 14.450 -6.737 1.00 0.00 H new ATOM 0 HG21 VAL A 44 10.194 17.326 -7.569 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.724 15.880 -8.495 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.480 17.027 -7.942 1.00 0.00 H new ATOM 603 N SER A 45 7.916 14.141 -8.890 1.00 0.00 N ATOM 604 CA SER A 45 8.140 13.397 -10.125 1.00 0.00 C ATOM 605 C SER A 45 9.314 13.980 -10.905 1.00 0.00 C ATOM 606 O SER A 45 9.165 14.963 -11.631 1.00 0.00 O ATOM 607 CB SER A 45 6.879 13.414 -10.991 1.00 0.00 C ATOM 608 OG SER A 45 6.438 14.740 -11.224 1.00 0.00 O ATOM 0 H SER A 45 7.251 14.909 -8.975 1.00 0.00 H new ATOM 0 HA SER A 45 8.377 12.366 -9.861 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.081 12.922 -11.943 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.089 12.846 -10.500 1.00 0.00 H new ATOM 0 HG SER A 45 7.204 15.302 -11.463 1.00 0.00 H new ATOM 614 N TYR A 46 10.483 13.367 -10.748 1.00 0.00 N ATOM 615 CA TYR A 46 11.684 13.826 -11.435 1.00 0.00 C ATOM 616 C TYR A 46 11.893 13.059 -12.737 1.00 0.00 C ATOM 617 O TYR A 46 11.350 11.972 -12.925 1.00 0.00 O ATOM 618 CB TYR A 46 12.907 13.662 -10.531 1.00 0.00 C ATOM 619 CG TYR A 46 12.803 12.494 -9.576 1.00 0.00 C ATOM 620 CD1 TYR A 46 11.985 12.559 -8.455 1.00 0.00 C ATOM 621 CD2 TYR A 46 13.520 11.325 -9.797 1.00 0.00 C ATOM 622 CE1 TYR A 46 11.887 11.495 -7.579 1.00 0.00 C ATOM 623 CE2 TYR A 46 13.427 10.255 -8.927 1.00 0.00 C ATOM 624 CZ TYR A 46 12.610 10.345 -7.820 1.00 0.00 C ATOM 625 OH TYR A 46 12.514 9.283 -6.951 1.00 0.00 O ATOM 0 H TYR A 46 10.624 12.552 -10.151 1.00 0.00 H new ATOM 0 HA TYR A 46 11.555 14.882 -11.673 1.00 0.00 H new ATOM 0 HB2 TYR A 46 13.793 13.534 -11.153 1.00 0.00 H new ATOM 0 HB3 TYR A 46 13.050 14.578 -9.957 1.00 0.00 H new ATOM 0 HD1 TYR A 46 11.416 13.457 -8.265 1.00 0.00 H new ATOM 0 HD2 TYR A 46 14.161 11.251 -10.663 1.00 0.00 H new ATOM 0 HE1 TYR A 46 11.248 11.563 -6.711 1.00 0.00 H new ATOM 0 HE2 TYR A 46 13.991 9.353 -9.113 1.00 0.00 H new ATOM 0 HH TYR A 46 11.571 9.043 -6.830 1.00 0.00 H new ATOM 635 N GLY A 47 12.688 13.635 -13.635 1.00 0.00 N ATOM 636 CA GLY A 47 12.956 12.993 -14.908 1.00 0.00 C ATOM 637 C GLY A 47 12.909 11.481 -14.816 1.00 0.00 C ATOM 638 O GLY A 47 12.351 10.817 -15.689 1.00 0.00 O ATOM 0 H GLY A 47 13.151 14.534 -13.503 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.226 13.332 -15.643 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.938 13.302 -15.268 1.00 0.00 H new ATOM 642 N GLU A 48 13.498 10.935 -13.757 1.00 0.00 N ATOM 643 CA GLU A 48 13.522 9.491 -13.557 1.00 0.00 C ATOM 644 C GLU A 48 12.107 8.922 -13.526 1.00 0.00 C ATOM 645 O GLU A 48 11.463 8.888 -12.478 1.00 0.00 O ATOM 646 CB GLU A 48 14.250 9.146 -12.256 1.00 0.00 C ATOM 647 CG GLU A 48 15.625 9.784 -12.140 1.00 0.00 C ATOM 648 CD GLU A 48 16.222 9.635 -10.754 1.00 0.00 C ATOM 649 OE1 GLU A 48 16.515 8.489 -10.354 1.00 0.00 O ATOM 650 OE2 GLU A 48 16.397 10.666 -10.071 1.00 0.00 O ATOM 0 H GLU A 48 13.965 11.470 -13.025 1.00 0.00 H new ATOM 0 HA GLU A 48 14.057 9.043 -14.395 1.00 0.00 H new ATOM 0 HB2 GLU A 48 13.638 9.465 -11.412 1.00 0.00 H new ATOM 0 HB3 GLU A 48 14.354 8.063 -12.184 1.00 0.00 H new ATOM 0 HG2 GLU A 48 16.295 9.330 -12.871 1.00 0.00 H new ATOM 0 HG3 GLU A 48 15.552 10.843 -12.388 1.00 0.00 H new ATOM 657 N MET A 49 11.629 8.477 -14.684 1.00 0.00 N ATOM 658 CA MET A 49 10.290 7.908 -14.790 1.00 0.00 C ATOM 659 C MET A 49 10.133 7.126 -16.090 1.00 0.00 C ATOM 660 O MET A 49 10.862 7.356 -17.055 1.00 0.00 O ATOM 661 CB MET A 49 9.236 9.015 -14.716 1.00 0.00 C ATOM 662 CG MET A 49 9.205 9.736 -13.379 1.00 0.00 C ATOM 663 SD MET A 49 7.733 10.757 -13.174 1.00 0.00 S ATOM 664 CE MET A 49 6.904 9.893 -11.842 1.00 0.00 C ATOM 0 H MET A 49 12.149 8.499 -15.561 1.00 0.00 H new ATOM 0 HA MET A 49 10.146 7.222 -13.955 1.00 0.00 H new ATOM 0 HB2 MET A 49 9.427 9.741 -15.506 1.00 0.00 H new ATOM 0 HB3 MET A 49 8.254 8.584 -14.910 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.248 9.002 -12.574 1.00 0.00 H new ATOM 0 HG3 MET A 49 10.092 10.362 -13.288 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.105 10.518 -11.445 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.482 8.961 -12.219 1.00 0.00 H new ATOM 0 HE3 MET A 49 7.620 9.673 -11.050 1.00 0.00 H new ATOM 674 N ILE A 50 9.178 6.202 -16.108 1.00 0.00 N ATOM 675 CA ILE A 50 8.926 5.388 -17.290 1.00 0.00 C ATOM 676 C ILE A 50 7.470 5.495 -17.731 1.00 0.00 C ATOM 677 O ILE A 50 7.162 5.406 -18.918 1.00 0.00 O ATOM 678 CB ILE A 50 9.266 3.907 -17.036 1.00 0.00 C ATOM 679 CG1 ILE A 50 8.088 3.198 -16.366 1.00 0.00 C ATOM 680 CG2 ILE A 50 10.518 3.791 -16.179 1.00 0.00 C ATOM 681 CD1 ILE A 50 7.992 3.458 -14.879 1.00 0.00 C ATOM 0 H ILE A 50 8.566 5.999 -15.317 1.00 0.00 H new ATOM 0 HA ILE A 50 9.572 5.771 -18.080 1.00 0.00 H new ATOM 0 HB ILE A 50 9.459 3.424 -17.994 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.162 3.519 -16.843 1.00 0.00 H new ATOM 0 HG13 ILE A 50 8.177 2.125 -16.534 1.00 0.00 H new ATOM 0 HG21 ILE A 50 10.746 2.739 -16.008 1.00 0.00 H new ATOM 0 HG22 ILE A 50 11.355 4.265 -16.692 1.00 0.00 H new ATOM 0 HG23 ILE A 50 10.351 4.286 -15.222 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.134 2.924 -14.471 1.00 0.00 H new ATOM 0 HD12 ILE A 50 8.902 3.111 -14.389 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.871 4.527 -14.704 1.00 0.00 H new ATOM 693 N GLY A 51 6.577 5.688 -16.765 1.00 0.00 N ATOM 694 CA GLY A 51 5.164 5.806 -17.073 1.00 0.00 C ATOM 695 C GLY A 51 4.554 4.489 -17.510 1.00 0.00 C ATOM 696 O GLY A 51 5.029 3.859 -18.455 1.00 0.00 O ATOM 0 H GLY A 51 6.807 5.765 -15.774 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.634 6.175 -16.195 1.00 0.00 H new ATOM 0 HA3 GLY A 51 5.028 6.546 -17.862 1.00 0.00 H new ATOM 700 N CYS A 52 3.499 4.069 -16.819 1.00 0.00 N ATOM 701 CA CYS A 52 2.824 2.817 -17.139 1.00 0.00 C ATOM 702 C CYS A 52 2.200 2.875 -18.530 1.00 0.00 C ATOM 703 O CYS A 52 1.457 3.804 -18.850 1.00 0.00 O ATOM 704 CB CYS A 52 1.746 2.515 -16.096 1.00 0.00 C ATOM 705 SG CYS A 52 1.127 0.802 -16.142 1.00 0.00 S ATOM 0 H CYS A 52 3.093 4.578 -16.034 1.00 0.00 H new ATOM 0 HA CYS A 52 3.566 2.019 -17.127 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.149 2.718 -15.104 1.00 0.00 H new ATOM 0 HB3 CYS A 52 0.909 3.197 -16.246 1.00 0.00 H new ATOM 0 HG CYS A 52 1.244 0.266 -14.963 1.00 0.00 H new ATOM 710 N ASP A 53 2.507 1.878 -19.352 1.00 0.00 N ATOM 711 CA ASP A 53 1.975 1.814 -20.708 1.00 0.00 C ATOM 712 C ASP A 53 0.451 1.753 -20.692 1.00 0.00 C ATOM 713 O ASP A 53 -0.208 2.211 -21.625 1.00 0.00 O ATOM 714 CB ASP A 53 2.539 0.597 -21.443 1.00 0.00 C ATOM 715 CG ASP A 53 2.094 0.537 -22.891 1.00 0.00 C ATOM 716 OD1 ASP A 53 0.941 0.128 -23.141 1.00 0.00 O ATOM 717 OD2 ASP A 53 2.898 0.900 -23.774 1.00 0.00 O ATOM 0 H ASP A 53 3.122 1.103 -19.103 1.00 0.00 H new ATOM 0 HA ASP A 53 2.279 2.719 -21.234 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.628 0.624 -21.402 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.223 -0.312 -20.931 1.00 0.00 H new ATOM 722 N ASN A 54 -0.102 1.183 -19.627 1.00 0.00 N ATOM 723 CA ASN A 54 -1.549 1.061 -19.490 1.00 0.00 C ATOM 724 C ASN A 54 -2.186 2.418 -19.209 1.00 0.00 C ATOM 725 O ASN A 54 -1.889 3.077 -18.212 1.00 0.00 O ATOM 726 CB ASN A 54 -1.895 0.080 -18.368 1.00 0.00 C ATOM 727 CG ASN A 54 -3.388 -0.156 -18.247 1.00 0.00 C ATOM 728 OD1 ASN A 54 -4.136 0.016 -19.210 1.00 0.00 O ATOM 729 ND2 ASN A 54 -3.830 -0.553 -17.059 1.00 0.00 N ATOM 0 H ASN A 54 0.430 0.798 -18.846 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.947 0.681 -20.431 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -1.393 -0.870 -18.552 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.513 0.464 -17.422 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.825 -0.728 -16.917 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -3.175 -0.683 -16.288 1.00 0.00 H new ATOM 736 N PRO A 55 -3.084 2.848 -20.108 1.00 0.00 N ATOM 737 CA PRO A 55 -3.783 4.130 -19.978 1.00 0.00 C ATOM 738 C PRO A 55 -4.786 4.130 -18.831 1.00 0.00 C ATOM 739 O PRO A 55 -5.061 5.171 -18.233 1.00 0.00 O ATOM 740 CB PRO A 55 -4.505 4.278 -21.320 1.00 0.00 C ATOM 741 CG PRO A 55 -4.684 2.883 -21.810 1.00 0.00 C ATOM 742 CD PRO A 55 -3.487 2.115 -21.320 1.00 0.00 C ATOM 0 HA PRO A 55 -3.097 4.947 -19.755 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -5.464 4.781 -21.200 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.919 4.872 -22.021 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -5.608 2.451 -21.427 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -4.746 2.856 -22.898 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -3.738 1.078 -21.097 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -2.689 2.097 -22.063 1.00 0.00 H new ATOM 750 N ASP A 56 -5.330 2.956 -18.527 1.00 0.00 N ATOM 751 CA ASP A 56 -6.303 2.821 -17.449 1.00 0.00 C ATOM 752 C ASP A 56 -5.661 3.118 -16.097 1.00 0.00 C ATOM 753 O ASP A 56 -6.270 3.754 -15.236 1.00 0.00 O ATOM 754 CB ASP A 56 -6.899 1.412 -17.446 1.00 0.00 C ATOM 755 CG ASP A 56 -7.473 1.023 -18.794 1.00 0.00 C ATOM 756 OD1 ASP A 56 -6.710 0.504 -19.635 1.00 0.00 O ATOM 757 OD2 ASP A 56 -8.684 1.238 -19.008 1.00 0.00 O ATOM 0 H ASP A 56 -5.114 2.085 -19.012 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.100 3.545 -17.619 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.128 0.695 -17.162 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -7.682 1.354 -16.690 1.00 0.00 H new ATOM 762 N CYS A 57 -4.430 2.653 -15.918 1.00 0.00 N ATOM 763 CA CYS A 57 -3.705 2.867 -14.671 1.00 0.00 C ATOM 764 C CYS A 57 -3.910 4.291 -14.161 1.00 0.00 C ATOM 765 O CYS A 57 -3.543 5.259 -14.827 1.00 0.00 O ATOM 766 CB CYS A 57 -2.213 2.595 -14.871 1.00 0.00 C ATOM 767 SG CYS A 57 -1.313 2.222 -13.331 1.00 0.00 S ATOM 0 H CYS A 57 -3.913 2.125 -16.621 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.097 2.173 -13.928 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.096 1.758 -15.560 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.756 3.464 -15.345 1.00 0.00 H new ATOM 0 HG CYS A 57 -0.060 2.004 -13.602 1.00 0.00 H new ATOM 772 N SER A 58 -4.498 4.410 -12.975 1.00 0.00 N ATOM 773 CA SER A 58 -4.755 5.714 -12.376 1.00 0.00 C ATOM 774 C SER A 58 -3.447 6.428 -12.048 1.00 0.00 C ATOM 775 O SER A 58 -3.367 7.656 -12.101 1.00 0.00 O ATOM 776 CB SER A 58 -5.597 5.560 -11.108 1.00 0.00 C ATOM 777 OG SER A 58 -4.919 4.783 -10.137 1.00 0.00 O ATOM 0 H SER A 58 -4.805 3.619 -12.410 1.00 0.00 H new ATOM 0 HA SER A 58 -5.306 6.316 -13.098 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.824 6.544 -10.697 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.549 5.090 -11.355 1.00 0.00 H new ATOM 0 HG SER A 58 -5.477 4.701 -9.336 1.00 0.00 H new ATOM 783 N ILE A 59 -2.424 5.650 -11.709 1.00 0.00 N ATOM 784 CA ILE A 59 -1.120 6.207 -11.373 1.00 0.00 C ATOM 785 C ILE A 59 -0.277 6.427 -12.625 1.00 0.00 C ATOM 786 O ILE A 59 0.072 7.559 -12.959 1.00 0.00 O ATOM 787 CB ILE A 59 -0.349 5.292 -10.404 1.00 0.00 C ATOM 788 CG1 ILE A 59 -1.181 5.030 -9.146 1.00 0.00 C ATOM 789 CG2 ILE A 59 0.990 5.914 -10.040 1.00 0.00 C ATOM 790 CD1 ILE A 59 -0.620 3.932 -8.269 1.00 0.00 C ATOM 0 H ILE A 59 -2.474 4.632 -11.660 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.303 7.165 -10.887 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.162 4.339 -10.899 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -1.247 5.950 -8.565 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.197 4.766 -9.440 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.523 5.255 -9.354 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.584 6.054 -10.943 1.00 0.00 H new ATOM 0 HG23 ILE A 59 0.825 6.879 -9.561 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.260 3.801 -7.396 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.580 3.000 -8.833 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.385 4.203 -7.945 1.00 0.00 H new ATOM 802 N GLU A 60 0.044 5.337 -13.315 1.00 0.00 N ATOM 803 CA GLU A 60 0.845 5.411 -14.531 1.00 0.00 C ATOM 804 C GLU A 60 2.017 6.372 -14.352 1.00 0.00 C ATOM 805 O GLU A 60 2.334 7.154 -15.248 1.00 0.00 O ATOM 806 CB GLU A 60 -0.020 5.859 -15.711 1.00 0.00 C ATOM 807 CG GLU A 60 -0.581 7.263 -15.556 1.00 0.00 C ATOM 808 CD GLU A 60 -1.363 7.716 -16.774 1.00 0.00 C ATOM 809 OE1 GLU A 60 -0.908 7.448 -17.906 1.00 0.00 O ATOM 810 OE2 GLU A 60 -2.431 8.339 -16.595 1.00 0.00 O ATOM 0 H GLU A 60 -0.238 4.393 -13.053 1.00 0.00 H new ATOM 0 HA GLU A 60 1.241 4.416 -14.737 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.574 5.813 -16.624 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.846 5.158 -15.832 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -1.228 7.297 -14.680 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.238 7.959 -15.375 1.00 0.00 H new ATOM 817 N TRP A 61 2.656 6.305 -13.190 1.00 0.00 N ATOM 818 CA TRP A 61 3.793 7.169 -12.893 1.00 0.00 C ATOM 819 C TRP A 61 4.591 6.631 -11.711 1.00 0.00 C ATOM 820 O TRP A 61 4.039 6.381 -10.639 1.00 0.00 O ATOM 821 CB TRP A 61 3.316 8.592 -12.596 1.00 0.00 C ATOM 822 CG TRP A 61 3.026 9.390 -13.831 1.00 0.00 C ATOM 823 CD1 TRP A 61 1.804 9.830 -14.255 1.00 0.00 C ATOM 824 CD2 TRP A 61 3.976 9.843 -14.802 1.00 0.00 C ATOM 825 NE1 TRP A 61 1.938 10.528 -15.431 1.00 0.00 N ATOM 826 CE2 TRP A 61 3.260 10.551 -15.787 1.00 0.00 C ATOM 827 CE3 TRP A 61 5.362 9.720 -14.934 1.00 0.00 C ATOM 828 CZ2 TRP A 61 3.885 11.132 -16.887 1.00 0.00 C ATOM 829 CZ3 TRP A 61 5.980 10.297 -16.027 1.00 0.00 C ATOM 830 CH2 TRP A 61 5.243 10.996 -16.991 1.00 0.00 C ATOM 0 H TRP A 61 2.407 5.662 -12.438 1.00 0.00 H new ATOM 0 HA TRP A 61 4.442 7.186 -13.769 1.00 0.00 H new ATOM 0 HB2 TRP A 61 2.416 8.546 -11.982 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.076 9.107 -12.009 1.00 0.00 H new ATOM 0 HD1 TRP A 61 0.870 9.655 -13.741 1.00 0.00 H new ATOM 0 HE1 TRP A 61 1.176 10.959 -15.954 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.939 9.184 -14.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.318 11.671 -17.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 7.050 10.207 -16.140 1.00 0.00 H new ATOM 0 HH2 TRP A 61 5.756 11.436 -17.833 1.00 0.00 H new ATOM 841 N PHE A 62 5.893 6.454 -11.912 1.00 0.00 N ATOM 842 CA PHE A 62 6.767 5.944 -10.862 1.00 0.00 C ATOM 843 C PHE A 62 8.223 6.302 -11.145 1.00 0.00 C ATOM 844 O PHE A 62 8.529 6.972 -12.132 1.00 0.00 O ATOM 845 CB PHE A 62 6.617 4.427 -10.737 1.00 0.00 C ATOM 846 CG PHE A 62 5.192 3.957 -10.803 1.00 0.00 C ATOM 847 CD1 PHE A 62 4.367 4.048 -9.694 1.00 0.00 C ATOM 848 CD2 PHE A 62 4.678 3.426 -11.975 1.00 0.00 C ATOM 849 CE1 PHE A 62 3.055 3.616 -9.753 1.00 0.00 C ATOM 850 CE2 PHE A 62 3.367 2.992 -12.040 1.00 0.00 C ATOM 851 CZ PHE A 62 2.555 3.089 -10.927 1.00 0.00 C ATOM 0 H PHE A 62 6.366 6.656 -12.793 1.00 0.00 H new ATOM 0 HA PHE A 62 6.474 6.409 -9.921 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.186 3.947 -11.533 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.054 4.103 -9.792 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.753 4.461 -8.774 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.309 3.350 -12.848 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.422 3.691 -8.881 1.00 0.00 H new ATOM 0 HE2 PHE A 62 2.979 2.578 -12.959 1.00 0.00 H new ATOM 0 HZ PHE A 62 1.530 2.753 -10.975 1.00 0.00 H new ATOM 861 N HIS A 63 9.118 5.850 -10.272 1.00 0.00 N ATOM 862 CA HIS A 63 10.542 6.121 -10.427 1.00 0.00 C ATOM 863 C HIS A 63 11.305 4.845 -10.769 1.00 0.00 C ATOM 864 O HIS A 63 10.705 3.793 -10.993 1.00 0.00 O ATOM 865 CB HIS A 63 11.107 6.740 -9.148 1.00 0.00 C ATOM 866 CG HIS A 63 10.399 7.989 -8.723 1.00 0.00 C ATOM 867 ND1 HIS A 63 10.080 8.263 -7.410 1.00 0.00 N ATOM 868 CD2 HIS A 63 9.949 9.041 -9.446 1.00 0.00 C ATOM 869 CE1 HIS A 63 9.463 9.430 -7.344 1.00 0.00 C ATOM 870 NE2 HIS A 63 9.371 9.922 -8.566 1.00 0.00 N ATOM 0 H HIS A 63 8.882 5.294 -9.450 1.00 0.00 H new ATOM 0 HA HIS A 63 10.665 6.827 -11.248 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.048 6.007 -8.343 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.163 6.964 -9.299 1.00 0.00 H new ATOM 0 HD1 HIS A 63 10.288 7.660 -6.614 1.00 0.00 H new ATOM 0 HD2 HIS A 63 10.030 9.164 -10.516 1.00 0.00 H new ATOM 0 HE1 HIS A 63 9.096 9.901 -6.444 1.00 0.00 H new ATOM 878 N PHE A 64 12.629 4.944 -10.808 1.00 0.00 N ATOM 879 CA PHE A 64 13.473 3.798 -11.124 1.00 0.00 C ATOM 880 C PHE A 64 13.968 3.119 -9.850 1.00 0.00 C ATOM 881 O PHE A 64 13.965 1.893 -9.746 1.00 0.00 O ATOM 882 CB PHE A 64 14.665 4.236 -11.978 1.00 0.00 C ATOM 883 CG PHE A 64 14.272 5.017 -13.199 1.00 0.00 C ATOM 884 CD1 PHE A 64 12.971 4.979 -13.674 1.00 0.00 C ATOM 885 CD2 PHE A 64 15.205 5.791 -13.872 1.00 0.00 C ATOM 886 CE1 PHE A 64 12.607 5.697 -14.797 1.00 0.00 C ATOM 887 CE2 PHE A 64 14.846 6.511 -14.996 1.00 0.00 C ATOM 888 CZ PHE A 64 13.546 6.463 -15.460 1.00 0.00 C ATOM 0 H PHE A 64 13.141 5.807 -10.625 1.00 0.00 H new ATOM 0 HA PHE A 64 12.875 3.082 -11.687 1.00 0.00 H new ATOM 0 HB2 PHE A 64 15.335 4.842 -11.369 1.00 0.00 H new ATOM 0 HB3 PHE A 64 15.225 3.353 -12.286 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.233 4.381 -13.160 1.00 0.00 H new ATOM 0 HD2 PHE A 64 16.223 5.832 -13.514 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.589 5.659 -15.156 1.00 0.00 H new ATOM 0 HE2 PHE A 64 15.582 7.111 -15.511 1.00 0.00 H new ATOM 0 HZ PHE A 64 13.264 7.023 -16.339 1.00 0.00 H new ATOM 898 N ALA A 65 14.394 3.926 -8.884 1.00 0.00 N ATOM 899 CA ALA A 65 14.891 3.405 -7.617 1.00 0.00 C ATOM 900 C ALA A 65 13.740 3.038 -6.685 1.00 0.00 C ATOM 901 O ALA A 65 13.912 2.966 -5.468 1.00 0.00 O ATOM 902 CB ALA A 65 15.808 4.420 -6.951 1.00 0.00 C ATOM 0 H ALA A 65 14.405 4.943 -8.955 1.00 0.00 H new ATOM 0 HA ALA A 65 15.460 2.499 -7.824 1.00 0.00 H new ATOM 0 HB1 ALA A 65 16.171 4.017 -6.006 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.654 4.630 -7.605 1.00 0.00 H new ATOM 0 HB3 ALA A 65 15.256 5.341 -6.764 1.00 0.00 H new ATOM 908 N CYS A 66 12.567 2.809 -7.264 1.00 0.00 N ATOM 909 CA CYS A 66 11.387 2.451 -6.486 1.00 0.00 C ATOM 910 C CYS A 66 10.842 1.092 -6.918 1.00 0.00 C ATOM 911 O CYS A 66 10.203 0.390 -6.135 1.00 0.00 O ATOM 912 CB CYS A 66 10.304 3.520 -6.642 1.00 0.00 C ATOM 913 SG CYS A 66 10.359 4.825 -5.373 1.00 0.00 S ATOM 0 H CYS A 66 12.408 2.865 -8.270 1.00 0.00 H new ATOM 0 HA CYS A 66 11.679 2.389 -5.438 1.00 0.00 H new ATOM 0 HB2 CYS A 66 10.402 3.980 -7.625 1.00 0.00 H new ATOM 0 HB3 CYS A 66 9.326 3.039 -6.611 1.00 0.00 H new ATOM 0 HG CYS A 66 9.294 5.565 -5.465 1.00 0.00 H new ATOM 918 N VAL A 67 11.099 0.729 -8.171 1.00 0.00 N ATOM 919 CA VAL A 67 10.637 -0.546 -8.707 1.00 0.00 C ATOM 920 C VAL A 67 11.794 -1.350 -9.289 1.00 0.00 C ATOM 921 O VAL A 67 11.806 -2.578 -9.222 1.00 0.00 O ATOM 922 CB VAL A 67 9.569 -0.340 -9.799 1.00 0.00 C ATOM 923 CG1 VAL A 67 8.303 0.256 -9.202 1.00 0.00 C ATOM 924 CG2 VAL A 67 10.110 0.542 -10.913 1.00 0.00 C ATOM 0 H VAL A 67 11.624 1.300 -8.833 1.00 0.00 H new ATOM 0 HA VAL A 67 10.197 -1.098 -7.877 1.00 0.00 H new ATOM 0 HB VAL A 67 9.318 -1.311 -10.226 1.00 0.00 H new ATOM 0 HG11 VAL A 67 7.560 0.394 -9.988 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.907 -0.418 -8.443 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.534 1.219 -8.747 1.00 0.00 H new ATOM 0 HG21 VAL A 67 9.343 0.677 -11.675 1.00 0.00 H new ATOM 0 HG22 VAL A 67 10.390 1.513 -10.505 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.985 0.069 -11.359 1.00 0.00 H new ATOM 934 N GLY A 68 12.768 -0.647 -9.861 1.00 0.00 N ATOM 935 CA GLY A 68 13.917 -1.312 -10.446 1.00 0.00 C ATOM 936 C GLY A 68 14.046 -1.046 -11.932 1.00 0.00 C ATOM 937 O GLY A 68 13.809 -1.933 -12.753 1.00 0.00 O ATOM 0 H GLY A 68 12.781 0.371 -9.929 1.00 0.00 H new ATOM 0 HA2 GLY A 68 14.823 -0.978 -9.940 1.00 0.00 H new ATOM 0 HA3 GLY A 68 13.836 -2.386 -10.278 1.00 0.00 H new ATOM 941 N LEU A 69 14.423 0.180 -12.281 1.00 0.00 N ATOM 942 CA LEU A 69 14.582 0.562 -13.680 1.00 0.00 C ATOM 943 C LEU A 69 15.889 1.319 -13.893 1.00 0.00 C ATOM 944 O LEU A 69 15.886 2.514 -14.190 1.00 0.00 O ATOM 945 CB LEU A 69 13.401 1.423 -14.132 1.00 0.00 C ATOM 946 CG LEU A 69 12.033 0.740 -14.128 1.00 0.00 C ATOM 947 CD1 LEU A 69 10.925 1.766 -13.948 1.00 0.00 C ATOM 948 CD2 LEU A 69 11.827 -0.049 -15.413 1.00 0.00 C ATOM 0 H LEU A 69 14.624 0.926 -11.615 1.00 0.00 H new ATOM 0 HA LEU A 69 14.610 -0.349 -14.278 1.00 0.00 H new ATOM 0 HB2 LEU A 69 13.349 2.300 -13.487 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.603 1.781 -15.141 1.00 0.00 H new ATOM 0 HG LEU A 69 11.998 0.045 -13.289 1.00 0.00 H new ATOM 0 HD11 LEU A 69 9.959 1.262 -13.948 1.00 0.00 H new ATOM 0 HD12 LEU A 69 11.062 2.288 -13.001 1.00 0.00 H new ATOM 0 HD13 LEU A 69 10.959 2.485 -14.766 1.00 0.00 H new ATOM 0 HD21 LEU A 69 10.848 -0.528 -15.393 1.00 0.00 H new ATOM 0 HD22 LEU A 69 11.883 0.626 -16.267 1.00 0.00 H new ATOM 0 HD23 LEU A 69 12.602 -0.810 -15.501 1.00 0.00 H new ATOM 960 N THR A 70 17.007 0.616 -13.740 1.00 0.00 N ATOM 961 CA THR A 70 18.321 1.221 -13.915 1.00 0.00 C ATOM 962 C THR A 70 18.267 2.373 -14.912 1.00 0.00 C ATOM 963 O THR A 70 18.895 3.413 -14.710 1.00 0.00 O ATOM 964 CB THR A 70 19.355 0.187 -14.399 1.00 0.00 C ATOM 965 OG1 THR A 70 19.454 -0.886 -13.455 1.00 0.00 O ATOM 966 CG2 THR A 70 20.720 0.833 -14.585 1.00 0.00 C ATOM 0 H THR A 70 17.028 -0.374 -13.495 1.00 0.00 H new ATOM 0 HA THR A 70 18.627 1.601 -12.940 1.00 0.00 H new ATOM 0 HB THR A 70 19.022 -0.205 -15.360 1.00 0.00 H new ATOM 0 HG1 THR A 70 20.112 -1.540 -13.771 1.00 0.00 H new ATOM 0 HG21 THR A 70 21.434 0.084 -14.927 1.00 0.00 H new ATOM 0 HG22 THR A 70 20.648 1.630 -15.325 1.00 0.00 H new ATOM 0 HG23 THR A 70 21.058 1.249 -13.636 1.00 0.00 H new ATOM 974 N THR A 71 17.511 2.182 -15.990 1.00 0.00 N ATOM 975 CA THR A 71 17.376 3.206 -17.018 1.00 0.00 C ATOM 976 C THR A 71 16.052 3.066 -17.762 1.00 0.00 C ATOM 977 O THR A 71 15.550 1.958 -17.955 1.00 0.00 O ATOM 978 CB THR A 71 18.532 3.138 -18.034 1.00 0.00 C ATOM 979 OG1 THR A 71 18.529 1.867 -18.695 1.00 0.00 O ATOM 980 CG2 THR A 71 19.871 3.354 -17.346 1.00 0.00 C ATOM 0 H THR A 71 16.984 1.328 -16.173 1.00 0.00 H new ATOM 0 HA THR A 71 17.405 4.170 -16.510 1.00 0.00 H new ATOM 0 HB THR A 71 18.387 3.930 -18.769 1.00 0.00 H new ATOM 0 HG1 THR A 71 19.266 1.832 -19.340 1.00 0.00 H new ATOM 0 HG21 THR A 71 20.672 3.302 -18.084 1.00 0.00 H new ATOM 0 HG22 THR A 71 19.881 4.334 -16.869 1.00 0.00 H new ATOM 0 HG23 THR A 71 20.021 2.582 -16.592 1.00 0.00 H new ATOM 988 N LYS A 72 15.491 4.196 -18.178 1.00 0.00 N ATOM 989 CA LYS A 72 14.225 4.200 -18.903 1.00 0.00 C ATOM 990 C LYS A 72 14.182 3.072 -19.929 1.00 0.00 C ATOM 991 O LYS A 72 14.860 3.109 -20.956 1.00 0.00 O ATOM 992 CB LYS A 72 14.018 5.547 -19.600 1.00 0.00 C ATOM 993 CG LYS A 72 12.557 5.917 -19.785 1.00 0.00 C ATOM 994 CD LYS A 72 12.371 7.423 -19.875 1.00 0.00 C ATOM 995 CE LYS A 72 10.912 7.791 -20.098 1.00 0.00 C ATOM 996 NZ LYS A 72 10.730 9.260 -20.266 1.00 0.00 N ATOM 0 H LYS A 72 15.893 5.121 -18.026 1.00 0.00 H new ATOM 0 HA LYS A 72 13.422 4.043 -18.183 1.00 0.00 H new ATOM 0 HB2 LYS A 72 14.511 6.327 -19.019 1.00 0.00 H new ATOM 0 HB3 LYS A 72 14.504 5.521 -20.575 1.00 0.00 H new ATOM 0 HG2 LYS A 72 12.173 5.447 -20.691 1.00 0.00 H new ATOM 0 HG3 LYS A 72 11.973 5.526 -18.951 1.00 0.00 H new ATOM 0 HD2 LYS A 72 12.729 7.891 -18.958 1.00 0.00 H new ATOM 0 HD3 LYS A 72 12.976 7.817 -20.691 1.00 0.00 H new ATOM 0 HE2 LYS A 72 10.538 7.275 -20.983 1.00 0.00 H new ATOM 0 HE3 LYS A 72 10.317 7.446 -19.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 9.801 9.448 -20.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 10.784 9.725 -19.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 11.478 9.634 -20.884 1.00 0.00 H new ATOM 1010 N PRO A 73 13.365 2.046 -19.647 1.00 0.00 N ATOM 1011 CA PRO A 73 13.213 0.890 -20.535 1.00 0.00 C ATOM 1012 C PRO A 73 12.484 1.243 -21.827 1.00 0.00 C ATOM 1013 O PRO A 73 12.814 0.729 -22.896 1.00 0.00 O ATOM 1014 CB PRO A 73 12.381 -0.089 -19.702 1.00 0.00 C ATOM 1015 CG PRO A 73 11.628 0.771 -18.747 1.00 0.00 C ATOM 1016 CD PRO A 73 12.527 1.937 -18.441 1.00 0.00 C ATOM 0 HA PRO A 73 14.176 0.490 -20.853 1.00 0.00 H new ATOM 0 HB2 PRO A 73 11.705 -0.668 -20.331 1.00 0.00 H new ATOM 0 HB3 PRO A 73 13.017 -0.801 -19.176 1.00 0.00 H new ATOM 0 HG2 PRO A 73 10.687 1.108 -19.183 1.00 0.00 H new ATOM 0 HG3 PRO A 73 11.380 0.221 -17.839 1.00 0.00 H new ATOM 0 HD2 PRO A 73 11.957 2.849 -18.264 1.00 0.00 H new ATOM 0 HD3 PRO A 73 13.127 1.758 -17.549 1.00 0.00 H new ATOM 1024 N ARG A 74 11.493 2.122 -21.721 1.00 0.00 N ATOM 1025 CA ARG A 74 10.718 2.543 -22.882 1.00 0.00 C ATOM 1026 C ARG A 74 10.409 1.355 -23.789 1.00 0.00 C ATOM 1027 O ARG A 74 10.411 1.479 -25.013 1.00 0.00 O ATOM 1028 CB ARG A 74 11.476 3.614 -23.667 1.00 0.00 C ATOM 1029 CG ARG A 74 10.659 4.244 -24.783 1.00 0.00 C ATOM 1030 CD ARG A 74 11.253 5.572 -25.228 1.00 0.00 C ATOM 1031 NE ARG A 74 11.271 6.552 -24.146 1.00 0.00 N ATOM 1032 CZ ARG A 74 11.289 7.866 -24.344 1.00 0.00 C ATOM 1033 NH1 ARG A 74 11.292 8.353 -25.577 1.00 0.00 N ATOM 1034 NH2 ARG A 74 11.305 8.694 -23.308 1.00 0.00 N ATOM 0 H ARG A 74 11.208 2.556 -20.843 1.00 0.00 H new ATOM 0 HA ARG A 74 9.776 2.962 -22.527 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.800 4.395 -22.979 1.00 0.00 H new ATOM 0 HB3 ARG A 74 12.376 3.171 -24.093 1.00 0.00 H new ATOM 0 HG2 ARG A 74 10.614 3.562 -25.632 1.00 0.00 H new ATOM 0 HG3 ARG A 74 9.635 4.398 -24.443 1.00 0.00 H new ATOM 0 HD2 ARG A 74 12.269 5.412 -25.589 1.00 0.00 H new ATOM 0 HD3 ARG A 74 10.675 5.966 -26.064 1.00 0.00 H new ATOM 0 HE ARG A 74 11.270 6.209 -23.185 1.00 0.00 H new ATOM 0 HH11 ARG A 74 11.280 7.719 -26.376 1.00 0.00 H new ATOM 0 HH12 ARG A 74 11.306 9.362 -25.727 1.00 0.00 H new ATOM 0 HH21 ARG A 74 11.304 8.322 -22.358 1.00 0.00 H new ATOM 0 HH22 ARG A 74 11.319 9.702 -23.461 1.00 0.00 H new ATOM 1048 N GLY A 75 10.144 0.204 -23.178 1.00 0.00 N ATOM 1049 CA GLY A 75 9.838 -0.989 -23.946 1.00 0.00 C ATOM 1050 C GLY A 75 8.620 -1.721 -23.418 1.00 0.00 C ATOM 1051 O GLY A 75 8.688 -2.910 -23.105 1.00 0.00 O ATOM 0 H GLY A 75 10.136 0.077 -22.166 1.00 0.00 H new ATOM 0 HA2 GLY A 75 9.670 -0.714 -24.987 1.00 0.00 H new ATOM 0 HA3 GLY A 75 10.697 -1.659 -23.928 1.00 0.00 H new ATOM 1055 N LYS A 76 7.502 -1.010 -23.316 1.00 0.00 N ATOM 1056 CA LYS A 76 6.263 -1.599 -22.822 1.00 0.00 C ATOM 1057 C LYS A 76 6.407 -2.025 -21.364 1.00 0.00 C ATOM 1058 O LYS A 76 6.081 -3.156 -21.004 1.00 0.00 O ATOM 1059 CB LYS A 76 5.868 -2.803 -23.680 1.00 0.00 C ATOM 1060 CG LYS A 76 4.955 -2.449 -24.841 1.00 0.00 C ATOM 1061 CD LYS A 76 3.490 -2.545 -24.447 1.00 0.00 C ATOM 1062 CE LYS A 76 2.645 -1.521 -25.191 1.00 0.00 C ATOM 1063 NZ LYS A 76 2.214 -2.022 -26.525 1.00 0.00 N ATOM 0 H LYS A 76 7.429 -0.025 -23.569 1.00 0.00 H new ATOM 0 HA LYS A 76 5.480 -0.843 -22.886 1.00 0.00 H new ATOM 0 HB2 LYS A 76 6.771 -3.273 -24.069 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.371 -3.540 -23.050 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.175 -1.438 -25.183 1.00 0.00 H new ATOM 0 HG3 LYS A 76 5.152 -3.119 -25.678 1.00 0.00 H new ATOM 0 HD2 LYS A 76 3.120 -3.548 -24.660 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.390 -2.390 -23.373 1.00 0.00 H new ATOM 0 HE2 LYS A 76 1.767 -1.273 -24.595 1.00 0.00 H new ATOM 0 HE3 LYS A 76 3.216 -0.601 -25.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.641 -1.296 -27.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 3.052 -2.235 -27.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 1.648 -2.886 -26.405 1.00 0.00 H new ATOM 1077 N TRP A 77 6.894 -1.113 -20.531 1.00 0.00 N ATOM 1078 CA TRP A 77 7.079 -1.395 -19.112 1.00 0.00 C ATOM 1079 C TRP A 77 5.769 -1.229 -18.349 1.00 0.00 C ATOM 1080 O TRP A 77 5.203 -0.137 -18.298 1.00 0.00 O ATOM 1081 CB TRP A 77 8.147 -0.472 -18.523 1.00 0.00 C ATOM 1082 CG TRP A 77 8.490 -0.794 -17.100 1.00 0.00 C ATOM 1083 CD1 TRP A 77 9.513 -1.587 -16.663 1.00 0.00 C ATOM 1084 CD2 TRP A 77 7.809 -0.333 -15.928 1.00 0.00 C ATOM 1085 NE1 TRP A 77 9.508 -1.646 -15.290 1.00 0.00 N ATOM 1086 CE2 TRP A 77 8.474 -0.884 -14.816 1.00 0.00 C ATOM 1087 CE3 TRP A 77 6.704 0.494 -15.711 1.00 0.00 C ATOM 1088 CZ2 TRP A 77 8.067 -0.635 -13.508 1.00 0.00 C ATOM 1089 CZ3 TRP A 77 6.301 0.740 -14.412 1.00 0.00 C ATOM 1090 CH2 TRP A 77 6.982 0.178 -13.324 1.00 0.00 C ATOM 0 H TRP A 77 7.168 -0.172 -20.813 1.00 0.00 H new ATOM 0 HA TRP A 77 7.407 -2.430 -19.012 1.00 0.00 H new ATOM 0 HB2 TRP A 77 9.049 -0.538 -19.131 1.00 0.00 H new ATOM 0 HB3 TRP A 77 7.798 0.559 -18.581 1.00 0.00 H new ATOM 0 HD1 TRP A 77 10.221 -2.093 -17.302 1.00 0.00 H new ATOM 0 HE1 TRP A 77 10.168 -2.172 -14.717 1.00 0.00 H new ATOM 0 HE3 TRP A 77 6.174 0.933 -16.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 8.589 -1.068 -12.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 5.447 1.376 -14.233 1.00 0.00 H new ATOM 0 HH2 TRP A 77 6.644 0.391 -12.321 1.00 0.00 H new ATOM 1101 N PHE A 78 5.292 -2.319 -17.757 1.00 0.00 N ATOM 1102 CA PHE A 78 4.048 -2.293 -16.997 1.00 0.00 C ATOM 1103 C PHE A 78 4.327 -2.284 -15.497 1.00 0.00 C ATOM 1104 O PHE A 78 5.095 -3.103 -14.992 1.00 0.00 O ATOM 1105 CB PHE A 78 3.180 -3.501 -17.358 1.00 0.00 C ATOM 1106 CG PHE A 78 2.216 -3.233 -18.479 1.00 0.00 C ATOM 1107 CD1 PHE A 78 2.676 -2.854 -19.729 1.00 0.00 C ATOM 1108 CD2 PHE A 78 0.851 -3.359 -18.281 1.00 0.00 C ATOM 1109 CE1 PHE A 78 1.792 -2.607 -20.763 1.00 0.00 C ATOM 1110 CE2 PHE A 78 -0.038 -3.114 -19.310 1.00 0.00 C ATOM 1111 CZ PHE A 78 0.433 -2.736 -20.553 1.00 0.00 C ATOM 0 H PHE A 78 5.748 -3.231 -17.789 1.00 0.00 H new ATOM 0 HA PHE A 78 3.513 -1.379 -17.255 1.00 0.00 H new ATOM 0 HB2 PHE A 78 3.827 -4.333 -17.637 1.00 0.00 H new ATOM 0 HB3 PHE A 78 2.621 -3.813 -16.476 1.00 0.00 H new ATOM 0 HD1 PHE A 78 3.738 -2.750 -19.898 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.477 -3.652 -17.311 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.164 -2.314 -21.734 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -1.100 -3.218 -19.143 1.00 0.00 H new ATOM 0 HZ PHE A 78 -0.260 -2.542 -21.358 1.00 0.00 H new ATOM 1121 N CYS A 79 3.698 -1.351 -14.790 1.00 0.00 N ATOM 1122 CA CYS A 79 3.878 -1.233 -13.348 1.00 0.00 C ATOM 1123 C CYS A 79 3.658 -2.577 -12.660 1.00 0.00 C ATOM 1124 O CYS A 79 2.946 -3.449 -13.158 1.00 0.00 O ATOM 1125 CB CYS A 79 2.914 -0.191 -12.776 1.00 0.00 C ATOM 1126 SG CYS A 79 1.207 -0.793 -12.569 1.00 0.00 S ATOM 0 H CYS A 79 3.059 -0.665 -15.193 1.00 0.00 H new ATOM 0 HA CYS A 79 4.903 -0.912 -13.160 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.290 0.144 -11.809 1.00 0.00 H new ATOM 0 HB3 CYS A 79 2.904 0.679 -13.433 1.00 0.00 H new ATOM 0 HG CYS A 79 0.685 -1.027 -13.736 1.00 0.00 H new ATOM 1131 N PRO A 80 4.284 -2.750 -11.486 1.00 0.00 N ATOM 1132 CA PRO A 80 4.172 -3.985 -10.704 1.00 0.00 C ATOM 1133 C PRO A 80 2.783 -4.165 -10.101 1.00 0.00 C ATOM 1134 O PRO A 80 2.536 -5.117 -9.361 1.00 0.00 O ATOM 1135 CB PRO A 80 5.215 -3.801 -9.599 1.00 0.00 C ATOM 1136 CG PRO A 80 5.360 -2.325 -9.457 1.00 0.00 C ATOM 1137 CD PRO A 80 5.149 -1.754 -10.833 1.00 0.00 C ATOM 0 HA PRO A 80 4.333 -4.872 -11.317 1.00 0.00 H new ATOM 0 HB2 PRO A 80 4.887 -4.258 -8.665 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.163 -4.268 -9.867 1.00 0.00 H new ATOM 0 HG2 PRO A 80 4.629 -1.927 -8.753 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.347 -2.065 -9.074 1.00 0.00 H new ATOM 0 HD2 PRO A 80 4.674 -0.774 -10.793 1.00 0.00 H new ATOM 0 HD3 PRO A 80 6.092 -1.630 -11.366 1.00 0.00 H new ATOM 1145 N ARG A 81 1.880 -3.245 -10.423 1.00 0.00 N ATOM 1146 CA ARG A 81 0.515 -3.302 -9.912 1.00 0.00 C ATOM 1147 C ARG A 81 -0.449 -3.787 -10.991 1.00 0.00 C ATOM 1148 O ARG A 81 -1.534 -4.287 -10.690 1.00 0.00 O ATOM 1149 CB ARG A 81 0.080 -1.927 -9.404 1.00 0.00 C ATOM 1150 CG ARG A 81 0.364 -1.704 -7.928 1.00 0.00 C ATOM 1151 CD ARG A 81 -0.642 -0.750 -7.304 1.00 0.00 C ATOM 1152 NE ARG A 81 -1.898 -1.417 -6.976 1.00 0.00 N ATOM 1153 CZ ARG A 81 -2.749 -0.971 -6.058 1.00 0.00 C ATOM 1154 NH1 ARG A 81 -2.479 0.137 -5.382 1.00 0.00 N ATOM 1155 NH2 ARG A 81 -3.873 -1.634 -5.816 1.00 0.00 N ATOM 0 H ARG A 81 2.068 -2.451 -11.035 1.00 0.00 H new ATOM 0 HA ARG A 81 0.493 -4.011 -9.084 1.00 0.00 H new ATOM 0 HB2 ARG A 81 0.590 -1.157 -9.983 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -0.988 -1.805 -9.582 1.00 0.00 H new ATOM 0 HG2 ARG A 81 0.336 -2.659 -7.403 1.00 0.00 H new ATOM 0 HG3 ARG A 81 1.370 -1.303 -7.807 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -0.216 -0.314 -6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -0.837 0.072 -7.993 1.00 0.00 H new ATOM 0 HE ARG A 81 -2.136 -2.272 -7.479 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -1.616 0.649 -5.566 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -3.134 0.477 -4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -4.084 -2.486 -6.335 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -4.526 -1.291 -5.111 1.00 0.00 H new ATOM 1169 N CYS A 82 -0.047 -3.635 -12.248 1.00 0.00 N ATOM 1170 CA CYS A 82 -0.875 -4.055 -13.372 1.00 0.00 C ATOM 1171 C CYS A 82 -0.499 -5.462 -13.829 1.00 0.00 C ATOM 1172 O CYS A 82 -1.366 -6.306 -14.051 1.00 0.00 O ATOM 1173 CB CYS A 82 -0.728 -3.073 -14.536 1.00 0.00 C ATOM 1174 SG CYS A 82 -1.589 -1.487 -14.284 1.00 0.00 S ATOM 0 H CYS A 82 0.848 -3.224 -12.514 1.00 0.00 H new ATOM 0 HA CYS A 82 -1.914 -4.064 -13.042 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.332 -2.877 -14.700 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -1.110 -3.541 -15.443 1.00 0.00 H new ATOM 0 HG CYS A 82 -0.974 -0.800 -13.367 1.00 0.00 H new ATOM 1179 N SER A 83 0.801 -5.706 -13.966 1.00 0.00 N ATOM 1180 CA SER A 83 1.292 -7.008 -14.399 1.00 0.00 C ATOM 1181 C SER A 83 0.661 -8.128 -13.577 1.00 0.00 C ATOM 1182 O SER A 83 0.237 -9.147 -14.121 1.00 0.00 O ATOM 1183 CB SER A 83 2.816 -7.068 -14.277 1.00 0.00 C ATOM 1184 OG SER A 83 3.336 -8.209 -14.937 1.00 0.00 O ATOM 0 H SER A 83 1.532 -5.019 -13.783 1.00 0.00 H new ATOM 0 HA SER A 83 1.012 -7.145 -15.443 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.254 -6.166 -14.704 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.099 -7.092 -13.225 1.00 0.00 H new ATOM 0 HG SER A 83 4.312 -8.223 -14.846 1.00 0.00 H new