USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 380 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ -145:sc= -0.0809 (180deg=-1.36!) USER MOD Single : A 6 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.014) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.116 X(o=-0.12,f=-0.0067) USER MOD Single : A 11 TYR OH : rot 180:sc= -1.02 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -1.09 K(o=-1.1,f=-1.6) USER MOD Single : A 20 ASN : amide:sc= -0.0102 X(o=-0.01,f=-0.17) USER MOD Single : A 21 GLN : amide:sc= -0.439 X(o=-0.44,f=-0.71) USER MOD Single : A 23 ASN : amide:sc= -1.88 K(o=-1.9,f=-0.7) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.047) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.011) USER MOD Single : A 46 GLN : amide:sc= -1.34 K(o=-1.3,f=-6.8!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 4 -11.107 5.544 2.564 1.00 74.32 N ATOM 24 CA LYS A 4 -10.166 6.261 1.711 1.00 1.34 C ATOM 25 C LYS A 4 -8.937 5.406 1.419 1.00 50.11 C ATOM 26 O LYS A 4 -8.556 4.556 2.222 1.00 70.32 O ATOM 27 CB LYS A 4 -9.742 7.573 2.376 1.00 61.51 C ATOM 28 CG LYS A 4 -9.417 7.428 3.853 1.00 44.42 C ATOM 29 CD LYS A 4 -8.806 8.701 4.415 1.00 34.24 C ATOM 30 CE LYS A 4 -9.878 9.683 4.863 1.00 23.02 C ATOM 31 NZ LYS A 4 -10.407 10.483 3.725 1.00 75.25 N ATOM 0 HA LYS A 4 -10.665 6.483 0.768 1.00 1.34 H new ATOM 0 HB2 LYS A 4 -8.869 7.968 1.857 1.00 61.51 H new ATOM 0 HB3 LYS A 4 -10.541 8.305 2.258 1.00 61.51 H new ATOM 0 HG2 LYS A 4 -10.325 7.184 4.404 1.00 44.42 H new ATOM 0 HG3 LYS A 4 -8.725 6.597 3.995 1.00 44.42 H new ATOM 0 HD2 LYS A 4 -8.161 8.455 5.259 1.00 34.24 H new ATOM 0 HD3 LYS A 4 -8.176 9.169 3.658 1.00 34.24 H new ATOM 0 HE2 LYS A 4 -10.696 9.138 5.335 1.00 23.02 H new ATOM 0 HE3 LYS A 4 -9.465 10.353 5.617 1.00 23.02 H new ATOM 0 HZ1 LYS A 4 -10.631 11.445 4.051 1.00 75.25 H new ATOM 0 HZ2 LYS A 4 -9.692 10.530 2.972 1.00 75.25 H new ATOM 0 HZ3 LYS A 4 -11.269 10.034 3.356 1.00 75.25 H new ATOM 45 N ARG A 5 -8.321 5.639 0.264 1.00 12.54 N ATOM 46 CA ARG A 5 -7.135 4.891 -0.134 1.00 1.34 C ATOM 47 C ARG A 5 -6.181 5.771 -0.937 1.00 73.23 C ATOM 48 O ARG A 5 -6.588 6.780 -1.514 1.00 65.22 O ATOM 49 CB ARG A 5 -7.532 3.666 -0.958 1.00 30.55 C ATOM 50 CG ARG A 5 -8.379 3.997 -2.174 1.00 45.34 C ATOM 51 CD ARG A 5 -7.515 4.363 -3.372 1.00 3.54 C ATOM 52 NE ARG A 5 -8.162 4.031 -4.637 1.00 22.41 N ATOM 53 CZ ARG A 5 -7.638 4.305 -5.826 1.00 63.40 C ATOM 54 NH1 ARG A 5 -6.462 4.913 -5.911 1.00 21.42 N ATOM 55 NH2 ARG A 5 -8.288 3.970 -6.933 1.00 23.44 N ATOM 0 H ARG A 5 -8.624 6.340 -0.412 1.00 12.54 H new ATOM 0 HA ARG A 5 -6.623 4.562 0.770 1.00 1.34 H new ATOM 0 HB2 ARG A 5 -6.629 3.151 -1.285 1.00 30.55 H new ATOM 0 HB3 ARG A 5 -8.082 2.973 -0.321 1.00 30.55 H new ATOM 0 HG2 ARG A 5 -9.007 3.142 -2.425 1.00 45.34 H new ATOM 0 HG3 ARG A 5 -9.047 4.826 -1.939 1.00 45.34 H new ATOM 0 HD2 ARG A 5 -7.295 5.430 -3.347 1.00 3.54 H new ATOM 0 HD3 ARG A 5 -6.562 3.839 -3.304 1.00 3.54 H new ATOM 0 HE ARG A 5 -9.067 3.562 -4.606 1.00 22.41 H new ATOM 0 HH11 ARG A 5 -5.959 5.171 -5.062 1.00 21.42 H new ATOM 0 HH12 ARG A 5 -6.061 5.123 -6.825 1.00 21.42 H new ATOM 0 HH21 ARG A 5 -9.192 3.501 -6.872 1.00 23.44 H new ATOM 0 HH22 ARG A 5 -7.884 4.181 -7.845 1.00 23.44 H new ATOM 69 N LYS A 6 -4.912 5.381 -0.972 1.00 31.45 N ATOM 70 CA LYS A 6 -3.900 6.132 -1.705 1.00 21.02 C ATOM 71 C LYS A 6 -2.703 5.248 -2.040 1.00 72.51 C ATOM 72 O LYS A 6 -2.303 4.399 -1.243 1.00 42.31 O ATOM 73 CB LYS A 6 -3.441 7.342 -0.887 1.00 74.35 C ATOM 74 CG LYS A 6 -2.244 8.061 -1.485 1.00 73.23 C ATOM 75 CD LYS A 6 -2.192 9.515 -1.049 1.00 13.33 C ATOM 76 CE LYS A 6 -3.182 10.367 -1.828 1.00 40.23 C ATOM 77 NZ LYS A 6 -2.693 10.669 -3.202 1.00 65.50 N ATOM 0 H LYS A 6 -4.559 4.548 -0.501 1.00 31.45 H new ATOM 0 HA LYS A 6 -4.345 6.479 -2.637 1.00 21.02 H new ATOM 0 HB2 LYS A 6 -4.269 8.045 -0.798 1.00 74.35 H new ATOM 0 HB3 LYS A 6 -3.191 7.014 0.122 1.00 74.35 H new ATOM 0 HG2 LYS A 6 -1.327 7.556 -1.182 1.00 73.23 H new ATOM 0 HG3 LYS A 6 -2.293 8.008 -2.573 1.00 73.23 H new ATOM 0 HD2 LYS A 6 -2.411 9.584 0.017 1.00 13.33 H new ATOM 0 HD3 LYS A 6 -1.184 9.903 -1.193 1.00 13.33 H new ATOM 0 HE2 LYS A 6 -4.139 9.848 -1.889 1.00 40.23 H new ATOM 0 HE3 LYS A 6 -3.359 11.300 -1.292 1.00 40.23 H new ATOM 0 HZ1 LYS A 6 -3.355 11.320 -3.671 1.00 65.50 H new ATOM 0 HZ2 LYS A 6 -1.753 11.111 -3.147 1.00 65.50 H new ATOM 0 HZ3 LYS A 6 -2.629 9.787 -3.749 1.00 65.50 H new ATOM 91 N VAL A 7 -2.134 5.453 -3.223 1.00 45.45 N ATOM 92 CA VAL A 7 -0.980 4.676 -3.662 1.00 53.33 C ATOM 93 C VAL A 7 0.302 5.496 -3.570 1.00 32.22 C ATOM 94 O VAL A 7 0.316 6.684 -3.894 1.00 21.05 O ATOM 95 CB VAL A 7 -1.156 4.181 -5.110 1.00 61.33 C ATOM 96 CG1 VAL A 7 -1.388 5.353 -6.052 1.00 21.15 C ATOM 97 CG2 VAL A 7 0.054 3.368 -5.545 1.00 42.33 C ATOM 0 H VAL A 7 -2.453 6.151 -3.895 1.00 45.45 H new ATOM 0 HA VAL A 7 -0.906 3.815 -2.997 1.00 53.33 H new ATOM 0 HB VAL A 7 -2.033 3.535 -5.150 1.00 61.33 H new ATOM 0 HG11 VAL A 7 -1.510 4.983 -7.070 1.00 21.15 H new ATOM 0 HG12 VAL A 7 -2.288 5.889 -5.751 1.00 21.15 H new ATOM 0 HG13 VAL A 7 -0.533 6.027 -6.011 1.00 21.15 H new ATOM 0 HG21 VAL A 7 -0.087 3.026 -6.570 1.00 42.33 H new ATOM 0 HG22 VAL A 7 0.948 3.988 -5.489 1.00 42.33 H new ATOM 0 HG23 VAL A 7 0.169 2.506 -4.888 1.00 42.33 H new ATOM 107 N TYR A 8 1.376 4.854 -3.125 1.00 70.41 N ATOM 108 CA TYR A 8 2.664 5.523 -2.987 1.00 13.43 C ATOM 109 C TYR A 8 3.667 4.993 -4.008 1.00 32.35 C ATOM 110 O TYR A 8 4.326 3.980 -3.776 1.00 3.45 O ATOM 111 CB TYR A 8 3.212 5.335 -1.572 1.00 35.54 C ATOM 112 CG TYR A 8 3.831 6.585 -0.991 1.00 4.44 C ATOM 113 CD1 TYR A 8 4.811 7.286 -1.684 1.00 53.13 C ATOM 114 CD2 TYR A 8 3.439 7.067 0.253 1.00 74.25 C ATOM 115 CE1 TYR A 8 5.380 8.429 -1.156 1.00 43.13 C ATOM 116 CE2 TYR A 8 4.002 8.209 0.788 1.00 51.11 C ATOM 117 CZ TYR A 8 4.972 8.886 0.080 1.00 71.24 C ATOM 118 OH TYR A 8 5.536 10.025 0.608 1.00 71.14 O ATOM 0 H TYR A 8 1.380 3.871 -2.854 1.00 70.41 H new ATOM 0 HA TYR A 8 2.513 6.586 -3.172 1.00 13.43 H new ATOM 0 HB2 TYR A 8 2.404 5.003 -0.920 1.00 35.54 H new ATOM 0 HB3 TYR A 8 3.959 4.541 -1.583 1.00 35.54 H new ATOM 0 HD1 TYR A 8 5.133 6.931 -2.652 1.00 53.13 H new ATOM 0 HD2 TYR A 8 2.680 6.539 0.811 1.00 74.25 H new ATOM 0 HE1 TYR A 8 6.140 8.962 -1.708 1.00 43.13 H new ATOM 0 HE2 TYR A 8 3.684 8.570 1.755 1.00 51.11 H new ATOM 0 HH TYR A 8 5.138 10.211 1.484 1.00 71.14 H new ATOM 128 N GLU A 9 3.774 5.685 -5.137 1.00 33.32 N ATOM 129 CA GLU A 9 4.696 5.283 -6.194 1.00 10.22 C ATOM 130 C GLU A 9 6.141 5.354 -5.710 1.00 65.32 C ATOM 131 O GLU A 9 6.984 4.559 -6.123 1.00 20.24 O ATOM 132 CB GLU A 9 4.514 6.173 -7.425 1.00 13.53 C ATOM 133 CG GLU A 9 4.796 7.643 -7.161 1.00 75.41 C ATOM 134 CD GLU A 9 4.065 8.559 -8.123 1.00 44.03 C ATOM 135 OE1 GLU A 9 3.503 8.049 -9.115 1.00 41.30 O ATOM 136 OE2 GLU A 9 4.055 9.785 -7.884 1.00 72.34 O ATOM 0 H GLU A 9 3.235 6.526 -5.344 1.00 33.32 H new ATOM 0 HA GLU A 9 4.472 4.251 -6.465 1.00 10.22 H new ATOM 0 HB2 GLU A 9 5.175 5.822 -8.218 1.00 13.53 H new ATOM 0 HB3 GLU A 9 3.493 6.068 -7.791 1.00 13.53 H new ATOM 0 HG2 GLU A 9 4.504 7.887 -6.140 1.00 75.41 H new ATOM 0 HG3 GLU A 9 5.868 7.823 -7.238 1.00 75.41 H new ATOM 143 N ASN A 10 6.419 6.313 -4.833 1.00 62.00 N ATOM 144 CA ASN A 10 7.763 6.489 -4.294 1.00 25.14 C ATOM 145 C ASN A 10 8.231 5.227 -3.575 1.00 21.21 C ATOM 146 O ASN A 10 9.431 4.978 -3.452 1.00 74.12 O ATOM 147 CB ASN A 10 7.798 7.678 -3.332 1.00 14.41 C ATOM 148 CG ASN A 10 9.152 8.360 -3.302 1.00 32.42 C ATOM 149 OD1 ASN A 10 9.792 8.447 -2.255 1.00 24.41 O ATOM 150 ND2 ASN A 10 9.594 8.847 -4.455 1.00 63.05 N ATOM 0 H ASN A 10 5.732 6.980 -4.481 1.00 62.00 H new ATOM 0 HA ASN A 10 8.438 6.683 -5.127 1.00 25.14 H new ATOM 0 HB2 ASN A 10 7.037 8.401 -3.625 1.00 14.41 H new ATOM 0 HB3 ASN A 10 7.544 7.337 -2.328 1.00 14.41 H new ATOM 0 HD21 ASN A 10 10.499 9.316 -4.497 1.00 63.05 H new ATOM 0 HD22 ASN A 10 9.029 8.752 -5.299 1.00 63.05 H new ATOM 157 N TYR A 11 7.276 4.432 -3.103 1.00 51.53 N ATOM 158 CA TYR A 11 7.589 3.197 -2.396 1.00 63.44 C ATOM 159 C TYR A 11 8.129 2.141 -3.356 1.00 41.44 C ATOM 160 O TYR A 11 7.615 1.945 -4.457 1.00 52.32 O ATOM 161 CB TYR A 11 6.346 2.664 -1.682 1.00 10.51 C ATOM 162 CG TYR A 11 6.651 1.973 -0.371 1.00 54.43 C ATOM 163 CD1 TYR A 11 7.166 2.683 0.707 1.00 62.25 C ATOM 164 CD2 TYR A 11 6.423 0.613 -0.212 1.00 33.14 C ATOM 165 CE1 TYR A 11 7.447 2.056 1.906 1.00 52.31 C ATOM 166 CE2 TYR A 11 6.698 -0.022 0.985 1.00 53.43 C ATOM 167 CZ TYR A 11 7.210 0.704 2.040 1.00 53.13 C ATOM 168 OH TYR A 11 7.487 0.075 3.232 1.00 4.34 O ATOM 0 H TYR A 11 6.278 4.622 -3.198 1.00 51.53 H new ATOM 0 HA TYR A 11 8.359 3.417 -1.656 1.00 63.44 H new ATOM 0 HB2 TYR A 11 5.661 3.491 -1.496 1.00 10.51 H new ATOM 0 HB3 TYR A 11 5.831 1.965 -2.340 1.00 10.51 H new ATOM 0 HD1 TYR A 11 7.350 3.742 0.606 1.00 62.25 H new ATOM 0 HD2 TYR A 11 6.024 0.041 -1.037 1.00 33.14 H new ATOM 0 HE1 TYR A 11 7.850 2.621 2.733 1.00 52.31 H new ATOM 0 HE2 TYR A 11 6.513 -1.081 1.093 1.00 53.43 H new ATOM 0 HH TYR A 11 7.262 -0.876 3.160 1.00 4.34 H new ATOM 178 N PRO A 12 9.193 1.444 -2.930 1.00 0.11 N ATOM 179 CA PRO A 12 9.826 0.396 -3.735 1.00 32.51 C ATOM 180 C PRO A 12 8.946 -0.843 -3.871 1.00 53.32 C ATOM 181 O PRO A 12 8.368 -1.317 -2.893 1.00 55.22 O ATOM 182 CB PRO A 12 11.096 0.064 -2.949 1.00 25.55 C ATOM 183 CG PRO A 12 10.782 0.441 -1.543 1.00 30.34 C ATOM 184 CD PRO A 12 9.858 1.624 -1.629 1.00 1.10 C ATOM 0 HA PRO A 12 10.014 0.725 -4.757 1.00 32.51 H new ATOM 0 HB2 PRO A 12 11.345 -0.994 -3.029 1.00 25.55 H new ATOM 0 HB3 PRO A 12 11.952 0.623 -3.327 1.00 25.55 H new ATOM 0 HG2 PRO A 12 10.309 -0.386 -1.013 1.00 30.34 H new ATOM 0 HG3 PRO A 12 11.689 0.693 -0.995 1.00 30.34 H new ATOM 0 HD2 PRO A 12 9.140 1.634 -0.809 1.00 1.10 H new ATOM 0 HD3 PRO A 12 10.405 2.565 -1.584 1.00 1.10 H new ATOM 192 N VAL A 13 8.848 -1.362 -5.091 1.00 51.35 N ATOM 193 CA VAL A 13 8.040 -2.546 -5.356 1.00 53.40 C ATOM 194 C VAL A 13 8.643 -3.782 -4.698 1.00 53.41 C ATOM 195 O VAL A 13 7.978 -4.808 -4.553 1.00 41.34 O ATOM 196 CB VAL A 13 7.896 -2.801 -6.867 1.00 55.35 C ATOM 197 CG1 VAL A 13 6.888 -3.911 -7.129 1.00 22.41 C ATOM 198 CG2 VAL A 13 7.491 -1.524 -7.587 1.00 42.44 C ATOM 0 H VAL A 13 9.319 -0.981 -5.912 1.00 51.35 H new ATOM 0 HA VAL A 13 7.054 -2.357 -4.932 1.00 53.40 H new ATOM 0 HB VAL A 13 8.863 -3.121 -7.256 1.00 55.35 H new ATOM 0 HG11 VAL A 13 6.800 -4.077 -8.203 1.00 22.41 H new ATOM 0 HG12 VAL A 13 7.224 -4.829 -6.647 1.00 22.41 H new ATOM 0 HG13 VAL A 13 5.917 -3.623 -6.726 1.00 22.41 H new ATOM 0 HG21 VAL A 13 7.394 -1.723 -8.654 1.00 42.44 H new ATOM 0 HG22 VAL A 13 6.537 -1.172 -7.195 1.00 42.44 H new ATOM 0 HG23 VAL A 13 8.252 -0.760 -7.428 1.00 42.44 H new ATOM 208 N SER A 14 9.907 -3.676 -4.299 1.00 53.34 N ATOM 209 CA SER A 14 10.602 -4.786 -3.660 1.00 32.42 C ATOM 210 C SER A 14 9.861 -5.240 -2.406 1.00 4.04 C ATOM 211 O SER A 14 9.911 -6.412 -2.030 1.00 62.10 O ATOM 212 CB SER A 14 12.033 -4.382 -3.302 1.00 43.42 C ATOM 213 OG SER A 14 12.744 -3.953 -4.451 1.00 22.24 O ATOM 0 H SER A 14 10.470 -2.832 -4.407 1.00 53.34 H new ATOM 0 HA SER A 14 10.633 -5.617 -4.365 1.00 32.42 H new ATOM 0 HB2 SER A 14 12.014 -3.582 -2.562 1.00 43.42 H new ATOM 0 HB3 SER A 14 12.549 -5.226 -2.845 1.00 43.42 H new ATOM 0 HG SER A 14 13.655 -3.699 -4.196 1.00 22.24 H new ATOM 219 N LYS A 15 9.173 -4.304 -1.760 1.00 44.40 N ATOM 220 CA LYS A 15 8.421 -4.605 -0.548 1.00 75.15 C ATOM 221 C LYS A 15 7.078 -5.246 -0.887 1.00 5.12 C ATOM 222 O LYS A 15 6.485 -5.941 -0.062 1.00 64.41 O ATOM 223 CB LYS A 15 8.197 -3.329 0.267 1.00 30.42 C ATOM 224 CG LYS A 15 9.439 -2.466 0.400 1.00 72.01 C ATOM 225 CD LYS A 15 10.515 -3.160 1.219 1.00 44.34 C ATOM 226 CE LYS A 15 10.555 -2.636 2.645 1.00 2.05 C ATOM 227 NZ LYS A 15 11.946 -2.571 3.174 1.00 53.14 N ATOM 0 H LYS A 15 9.121 -3.329 -2.057 1.00 44.40 H new ATOM 0 HA LYS A 15 9.002 -5.311 0.045 1.00 75.15 H new ATOM 0 HB2 LYS A 15 7.406 -2.743 -0.201 1.00 30.42 H new ATOM 0 HB3 LYS A 15 7.845 -3.601 1.262 1.00 30.42 H new ATOM 0 HG2 LYS A 15 9.829 -2.232 -0.591 1.00 72.01 H new ATOM 0 HG3 LYS A 15 9.176 -1.519 0.871 1.00 72.01 H new ATOM 0 HD2 LYS A 15 10.329 -4.234 1.230 1.00 44.34 H new ATOM 0 HD3 LYS A 15 11.486 -3.009 0.748 1.00 44.34 H new ATOM 0 HE2 LYS A 15 10.107 -1.643 2.680 1.00 2.05 H new ATOM 0 HE3 LYS A 15 9.953 -3.280 3.286 1.00 2.05 H new ATOM 0 HZ1 LYS A 15 11.930 -2.209 4.149 1.00 53.14 H new ATOM 0 HZ2 LYS A 15 12.366 -3.523 3.165 1.00 53.14 H new ATOM 0 HZ3 LYS A 15 12.515 -1.936 2.578 1.00 53.14 H new ATOM 241 N CYS A 16 6.606 -5.010 -2.106 1.00 41.42 N ATOM 242 CA CYS A 16 5.335 -5.565 -2.555 1.00 71.10 C ATOM 243 C CYS A 16 5.301 -7.077 -2.355 1.00 60.55 C ATOM 244 O CYS A 16 4.245 -7.656 -2.104 1.00 73.30 O ATOM 245 CB CYS A 16 5.099 -5.229 -4.029 1.00 31.54 C ATOM 246 SG CYS A 16 3.490 -5.790 -4.672 1.00 21.31 S ATOM 0 H CYS A 16 7.085 -4.438 -2.801 1.00 41.42 H new ATOM 0 HA CYS A 16 4.541 -5.119 -1.956 1.00 71.10 H new ATOM 0 HB2 CYS A 16 5.174 -4.150 -4.161 1.00 31.54 H new ATOM 0 HB3 CYS A 16 5.893 -5.679 -4.625 1.00 31.54 H new ATOM 251 N GLN A 17 6.465 -7.710 -2.468 1.00 73.12 N ATOM 252 CA GLN A 17 6.568 -9.154 -2.300 1.00 75.41 C ATOM 253 C GLN A 17 6.049 -9.582 -0.932 1.00 22.45 C ATOM 254 O GLN A 17 5.652 -10.732 -0.737 1.00 11.31 O ATOM 255 CB GLN A 17 8.018 -9.607 -2.474 1.00 63.42 C ATOM 256 CG GLN A 17 8.921 -9.213 -1.315 1.00 51.15 C ATOM 257 CD GLN A 17 10.386 -9.176 -1.703 1.00 61.44 C ATOM 258 OE1 GLN A 17 10.779 -9.710 -2.742 1.00 21.43 O ATOM 259 NE2 GLN A 17 11.205 -8.545 -0.869 1.00 74.40 N ATOM 0 H GLN A 17 7.349 -7.245 -2.675 1.00 73.12 H new ATOM 0 HA GLN A 17 5.953 -9.628 -3.065 1.00 75.41 H new ATOM 0 HB2 GLN A 17 8.040 -10.691 -2.589 1.00 63.42 H new ATOM 0 HB3 GLN A 17 8.415 -9.180 -3.395 1.00 63.42 H new ATOM 0 HG2 GLN A 17 8.623 -8.233 -0.944 1.00 51.15 H new ATOM 0 HG3 GLN A 17 8.784 -9.919 -0.496 1.00 51.15 H new ATOM 0 HE21 GLN A 17 10.837 -8.117 -0.020 1.00 74.40 H new ATOM 0 HE22 GLN A 17 12.202 -8.489 -1.078 1.00 74.40 H new ATOM 268 N LEU A 18 6.056 -8.650 0.016 1.00 42.23 N ATOM 269 CA LEU A 18 5.587 -8.930 1.368 1.00 23.33 C ATOM 270 C LEU A 18 4.244 -8.257 1.628 1.00 31.50 C ATOM 271 O LEU A 18 4.048 -7.090 1.292 1.00 12.53 O ATOM 272 CB LEU A 18 6.616 -8.455 2.395 1.00 10.41 C ATOM 273 CG LEU A 18 8.026 -9.028 2.248 1.00 23.53 C ATOM 274 CD1 LEU A 18 9.034 -8.167 2.994 1.00 74.54 C ATOM 275 CD2 LEU A 18 8.073 -10.463 2.752 1.00 31.32 C ATOM 0 H LEU A 18 6.382 -7.694 -0.128 1.00 42.23 H new ATOM 0 HA LEU A 18 5.457 -10.008 1.465 1.00 23.33 H new ATOM 0 HB2 LEU A 18 6.680 -7.368 2.340 1.00 10.41 H new ATOM 0 HB3 LEU A 18 6.247 -8.702 3.390 1.00 10.41 H new ATOM 0 HG LEU A 18 8.289 -9.025 1.190 1.00 23.53 H new ATOM 0 HD11 LEU A 18 10.031 -8.591 2.878 1.00 74.54 H new ATOM 0 HD12 LEU A 18 9.020 -7.156 2.588 1.00 74.54 H new ATOM 0 HD13 LEU A 18 8.774 -8.137 4.052 1.00 74.54 H new ATOM 0 HD21 LEU A 18 9.084 -10.855 2.640 1.00 31.32 H new ATOM 0 HD22 LEU A 18 7.788 -10.489 3.804 1.00 31.32 H new ATOM 0 HD23 LEU A 18 7.380 -11.075 2.174 1.00 31.32 H new ATOM 287 N ALA A 19 3.322 -9.002 2.231 1.00 1.45 N ATOM 288 CA ALA A 19 1.998 -8.476 2.540 1.00 0.22 C ATOM 289 C ALA A 19 1.964 -7.862 3.936 1.00 14.11 C ATOM 290 O ALA A 19 1.222 -6.913 4.189 1.00 33.32 O ATOM 291 CB ALA A 19 0.952 -9.573 2.418 1.00 34.34 C ATOM 0 H ALA A 19 3.468 -9.971 2.515 1.00 1.45 H new ATOM 0 HA ALA A 19 1.769 -7.690 1.820 1.00 0.22 H new ATOM 0 HB1 ALA A 19 -0.032 -9.165 2.652 1.00 34.34 H new ATOM 0 HB2 ALA A 19 0.951 -9.963 1.400 1.00 34.34 H new ATOM 0 HB3 ALA A 19 1.186 -10.378 3.115 1.00 34.34 H new ATOM 297 N ASN A 20 2.771 -8.410 4.839 1.00 62.34 N ATOM 298 CA ASN A 20 2.831 -7.917 6.210 1.00 44.14 C ATOM 299 C ASN A 20 3.681 -6.653 6.296 1.00 71.04 C ATOM 300 O ASN A 20 3.606 -5.908 7.273 1.00 35.40 O ATOM 301 CB ASN A 20 3.402 -8.993 7.136 1.00 15.41 C ATOM 302 CG ASN A 20 2.981 -8.795 8.580 1.00 75.44 C ATOM 303 OD1 ASN A 20 1.796 -8.635 8.875 1.00 24.32 O ATOM 304 ND2 ASN A 20 3.951 -8.807 9.486 1.00 11.23 N ATOM 0 H ASN A 20 3.392 -9.196 4.646 1.00 62.34 H new ATOM 0 HA ASN A 20 1.817 -7.674 6.528 1.00 44.14 H new ATOM 0 HB2 ASN A 20 3.072 -9.974 6.795 1.00 15.41 H new ATOM 0 HB3 ASN A 20 4.490 -8.983 7.073 1.00 15.41 H new ATOM 0 HD21 ASN A 20 3.728 -8.680 10.473 1.00 11.23 H new ATOM 0 HD22 ASN A 20 4.919 -8.943 9.195 1.00 11.23 H new ATOM 311 N GLN A 21 4.489 -6.418 5.267 1.00 52.42 N ATOM 312 CA GLN A 21 5.353 -5.244 5.227 1.00 1.24 C ATOM 313 C GLN A 21 4.583 -4.018 4.747 1.00 50.44 C ATOM 314 O GLN A 21 4.751 -2.920 5.278 1.00 42.34 O ATOM 315 CB GLN A 21 6.553 -5.498 4.313 1.00 55.12 C ATOM 316 CG GLN A 21 7.525 -4.332 4.247 1.00 20.12 C ATOM 317 CD GLN A 21 8.628 -4.433 5.282 1.00 13.22 C ATOM 318 OE1 GLN A 21 9.351 -5.427 5.341 1.00 3.42 O ATOM 319 NE2 GLN A 21 8.761 -3.400 6.107 1.00 24.31 N ATOM 0 H GLN A 21 4.563 -7.025 4.450 1.00 52.42 H new ATOM 0 HA GLN A 21 5.711 -5.053 6.239 1.00 1.24 H new ATOM 0 HB2 GLN A 21 7.084 -6.384 4.662 1.00 55.12 H new ATOM 0 HB3 GLN A 21 6.193 -5.718 3.308 1.00 55.12 H new ATOM 0 HG2 GLN A 21 7.968 -4.289 3.252 1.00 20.12 H new ATOM 0 HG3 GLN A 21 6.979 -3.400 4.393 1.00 20.12 H new ATOM 0 HE21 GLN A 21 8.139 -2.596 6.022 1.00 24.31 H new ATOM 0 HE22 GLN A 21 9.485 -3.411 6.825 1.00 24.31 H new ATOM 328 N CYS A 22 3.740 -4.212 3.738 1.00 32.02 N ATOM 329 CA CYS A 22 2.944 -3.123 3.185 1.00 3.11 C ATOM 330 C CYS A 22 2.009 -2.542 4.241 1.00 2.52 C ATOM 331 O CYS A 22 2.105 -1.366 4.591 1.00 22.34 O ATOM 332 CB CYS A 22 2.134 -3.615 1.985 1.00 13.31 C ATOM 333 SG CYS A 22 1.706 -2.307 0.791 1.00 71.24 S ATOM 0 H CYS A 22 3.591 -5.114 3.286 1.00 32.02 H new ATOM 0 HA CYS A 22 3.625 -2.338 2.858 1.00 3.11 H new ATOM 0 HB2 CYS A 22 2.701 -4.391 1.470 1.00 13.31 H new ATOM 0 HB3 CYS A 22 1.215 -4.078 2.345 1.00 13.31 H new ATOM 338 N ASN A 23 1.103 -3.375 4.745 1.00 0.52 N ATOM 339 CA ASN A 23 0.150 -2.943 5.761 1.00 61.41 C ATOM 340 C ASN A 23 0.872 -2.386 6.984 1.00 62.43 C ATOM 341 O ASN A 23 0.355 -1.512 7.678 1.00 11.30 O ATOM 342 CB ASN A 23 -0.750 -4.110 6.173 1.00 24.44 C ATOM 343 CG ASN A 23 -0.225 -4.843 7.392 1.00 4.11 C ATOM 344 OD1 ASN A 23 -0.813 -4.777 8.471 1.00 21.02 O ATOM 345 ND2 ASN A 23 0.890 -5.545 7.225 1.00 3.25 N ATOM 0 H ASN A 23 1.009 -4.352 4.466 1.00 0.52 H new ATOM 0 HA ASN A 23 -0.465 -2.151 5.334 1.00 61.41 H new ATOM 0 HB2 ASN A 23 -1.752 -3.736 6.381 1.00 24.44 H new ATOM 0 HB3 ASN A 23 -0.837 -4.809 5.341 1.00 24.44 H new ATOM 0 HD21 ASN A 23 1.292 -6.058 8.010 1.00 3.25 H new ATOM 0 HD22 ASN A 23 1.344 -5.571 6.312 1.00 3.25 H new ATOM 352 N TYR A 24 2.071 -2.899 7.240 1.00 74.30 N ATOM 353 CA TYR A 24 2.864 -2.455 8.380 1.00 70.23 C ATOM 354 C TYR A 24 3.321 -1.011 8.196 1.00 11.13 C ATOM 355 O TYR A 24 3.227 -0.196 9.114 1.00 73.22 O ATOM 356 CB TYR A 24 4.078 -3.366 8.568 1.00 3.22 C ATOM 357 CG TYR A 24 5.089 -2.830 9.557 1.00 63.12 C ATOM 358 CD1 TYR A 24 4.724 -2.540 10.866 1.00 72.44 C ATOM 359 CD2 TYR A 24 6.409 -2.612 9.182 1.00 21.42 C ATOM 360 CE1 TYR A 24 5.644 -2.050 11.772 1.00 33.24 C ATOM 361 CE2 TYR A 24 7.336 -2.124 10.083 1.00 71.15 C ATOM 362 CZ TYR A 24 6.949 -1.844 11.376 1.00 71.42 C ATOM 363 OH TYR A 24 7.869 -1.356 12.275 1.00 12.54 O ATOM 0 H TYR A 24 2.514 -3.622 6.674 1.00 74.30 H new ATOM 0 HA TYR A 24 2.237 -2.508 9.270 1.00 70.23 H new ATOM 0 HB2 TYR A 24 3.738 -4.346 8.903 1.00 3.22 H new ATOM 0 HB3 TYR A 24 4.566 -3.511 7.604 1.00 3.22 H new ATOM 0 HD1 TYR A 24 3.703 -2.701 11.180 1.00 72.44 H new ATOM 0 HD2 TYR A 24 6.716 -2.828 8.169 1.00 21.42 H new ATOM 0 HE1 TYR A 24 5.343 -1.829 12.785 1.00 33.24 H new ATOM 0 HE2 TYR A 24 8.359 -1.963 9.776 1.00 71.15 H new ATOM 0 HH TYR A 24 8.741 -1.270 11.836 1.00 12.54 H new ATOM 373 N ASP A 25 3.817 -0.702 7.003 1.00 54.22 N ATOM 374 CA ASP A 25 4.287 0.644 6.695 1.00 12.42 C ATOM 375 C ASP A 25 3.113 1.589 6.457 1.00 63.44 C ATOM 376 O ASP A 25 3.217 2.794 6.685 1.00 12.21 O ATOM 377 CB ASP A 25 5.198 0.620 5.467 1.00 40.42 C ATOM 378 CG ASP A 25 6.668 0.681 5.835 1.00 73.45 C ATOM 379 OD1 ASP A 25 7.257 -0.388 6.100 1.00 54.23 O ATOM 380 OD2 ASP A 25 7.228 1.797 5.858 1.00 23.33 O ATOM 0 H ASP A 25 3.904 -1.365 6.233 1.00 54.22 H new ATOM 0 HA ASP A 25 4.855 1.009 7.551 1.00 12.42 H new ATOM 0 HB2 ASP A 25 5.007 -0.288 4.894 1.00 40.42 H new ATOM 0 HB3 ASP A 25 4.953 1.462 4.820 1.00 40.42 H new ATOM 385 N CYS A 26 1.999 1.034 5.993 1.00 72.22 N ATOM 386 CA CYS A 26 0.806 1.826 5.721 1.00 31.30 C ATOM 387 C CYS A 26 0.080 2.180 7.016 1.00 44.54 C ATOM 388 O CYS A 26 -0.234 3.345 7.266 1.00 22.24 O ATOM 389 CB CYS A 26 -0.137 1.062 4.789 1.00 72.34 C ATOM 390 SG CYS A 26 0.431 0.980 3.060 1.00 4.10 S ATOM 0 H CYS A 26 1.897 0.038 5.797 1.00 72.22 H new ATOM 0 HA CYS A 26 1.118 2.751 5.235 1.00 31.30 H new ATOM 0 HB2 CYS A 26 -0.262 0.048 5.168 1.00 72.34 H new ATOM 0 HB3 CYS A 26 -1.119 1.535 4.816 1.00 72.34 H new ATOM 395 N LYS A 27 -0.182 1.169 7.837 1.00 61.44 N ATOM 396 CA LYS A 27 -0.867 1.372 9.107 1.00 31.20 C ATOM 397 C LYS A 27 0.016 2.138 10.086 1.00 42.30 C ATOM 398 O LYS A 27 -0.451 2.605 11.126 1.00 62.51 O ATOM 399 CB LYS A 27 -1.271 0.027 9.713 1.00 22.41 C ATOM 400 CG LYS A 27 -2.330 -0.709 8.911 1.00 71.43 C ATOM 401 CD LYS A 27 -3.313 -1.433 9.815 1.00 31.30 C ATOM 402 CE LYS A 27 -2.610 -2.450 10.700 1.00 31.54 C ATOM 403 NZ LYS A 27 -3.574 -3.387 11.342 1.00 72.01 N ATOM 0 H LYS A 27 0.070 0.200 7.645 1.00 61.44 H new ATOM 0 HA LYS A 27 -1.764 1.962 8.917 1.00 31.20 H new ATOM 0 HB2 LYS A 27 -0.387 -0.605 9.796 1.00 22.41 H new ATOM 0 HB3 LYS A 27 -1.642 0.191 10.725 1.00 22.41 H new ATOM 0 HG2 LYS A 27 -2.868 -0.001 8.281 1.00 71.43 H new ATOM 0 HG3 LYS A 27 -1.850 -1.427 8.246 1.00 71.43 H new ATOM 0 HD2 LYS A 27 -3.838 -0.709 10.438 1.00 31.30 H new ATOM 0 HD3 LYS A 27 -4.065 -1.936 9.207 1.00 31.30 H new ATOM 0 HE2 LYS A 27 -1.895 -3.017 10.104 1.00 31.54 H new ATOM 0 HE3 LYS A 27 -2.041 -1.929 11.471 1.00 31.54 H new ATOM 0 HZ1 LYS A 27 -3.056 -4.065 11.937 1.00 72.01 H new ATOM 0 HZ2 LYS A 27 -4.241 -2.849 11.931 1.00 72.01 H new ATOM 0 HZ3 LYS A 27 -4.099 -3.903 10.607 1.00 72.01 H new ATOM 417 N LEU A 28 1.294 2.265 9.747 1.00 24.33 N ATOM 418 CA LEU A 28 2.244 2.976 10.597 1.00 41.22 C ATOM 419 C LEU A 28 2.107 4.485 10.422 1.00 72.22 C ATOM 420 O LEU A 28 1.777 5.202 11.366 1.00 14.10 O ATOM 421 CB LEU A 28 3.675 2.541 10.271 1.00 52.41 C ATOM 422 CG LEU A 28 4.790 3.389 10.884 1.00 33.23 C ATOM 423 CD1 LEU A 28 4.719 3.344 12.404 1.00 41.44 C ATOM 424 CD2 LEU A 28 6.150 2.913 10.397 1.00 23.33 C ATOM 0 H LEU A 28 1.697 1.885 8.890 1.00 24.33 H new ATOM 0 HA LEU A 28 2.023 2.727 11.635 1.00 41.22 H new ATOM 0 HB2 LEU A 28 3.805 1.511 10.603 1.00 52.41 H new ATOM 0 HB3 LEU A 28 3.797 2.545 9.188 1.00 52.41 H new ATOM 0 HG LEU A 28 4.654 4.422 10.565 1.00 33.23 H new ATOM 0 HD11 LEU A 28 5.520 3.953 12.824 1.00 41.44 H new ATOM 0 HD12 LEU A 28 3.756 3.733 12.735 1.00 41.44 H new ATOM 0 HD13 LEU A 28 4.830 2.314 12.743 1.00 41.44 H new ATOM 0 HD21 LEU A 28 6.932 3.528 10.843 1.00 23.33 H new ATOM 0 HD22 LEU A 28 6.297 1.873 10.687 1.00 23.33 H new ATOM 0 HD23 LEU A 28 6.198 2.997 9.311 1.00 23.33 H new ATOM 436 N ASP A 29 2.361 4.960 9.207 1.00 61.32 N ATOM 437 CA ASP A 29 2.263 6.384 8.907 1.00 63.12 C ATOM 438 C ASP A 29 0.887 6.727 8.347 1.00 55.31 C ATOM 439 O ASP A 29 0.223 7.649 8.822 1.00 12.01 O ATOM 440 CB ASP A 29 3.349 6.793 7.911 1.00 64.03 C ATOM 441 CG ASP A 29 4.635 7.212 8.595 1.00 14.44 C ATOM 442 OD1 ASP A 29 4.675 8.332 9.147 1.00 43.13 O ATOM 443 OD2 ASP A 29 5.601 6.421 8.580 1.00 15.20 O ATOM 0 H ASP A 29 2.636 4.380 8.414 1.00 61.32 H new ATOM 0 HA ASP A 29 2.406 6.937 9.836 1.00 63.12 H new ATOM 0 HB2 ASP A 29 3.554 5.960 7.239 1.00 64.03 H new ATOM 0 HB3 ASP A 29 2.983 7.616 7.297 1.00 64.03 H new ATOM 448 N LYS A 30 0.462 5.980 7.333 1.00 45.14 N ATOM 449 CA LYS A 30 -0.835 6.205 6.707 1.00 54.13 C ATOM 450 C LYS A 30 -1.968 5.790 7.641 1.00 60.22 C ATOM 451 O LYS A 30 -3.137 6.076 7.379 1.00 4.24 O ATOM 452 CB LYS A 30 -0.932 5.427 5.393 1.00 72.43 C ATOM 453 CG LYS A 30 -0.733 6.290 4.159 1.00 64.53 C ATOM 454 CD LYS A 30 -2.043 6.893 3.683 1.00 63.23 C ATOM 455 CE LYS A 30 -2.295 8.252 4.319 1.00 75.43 C ATOM 456 NZ LYS A 30 -3.196 9.095 3.486 1.00 33.21 N ATOM 0 H LYS A 30 0.998 5.213 6.927 1.00 45.14 H new ATOM 0 HA LYS A 30 -0.931 7.271 6.499 1.00 54.13 H new ATOM 0 HB2 LYS A 30 -0.186 4.633 5.395 1.00 72.43 H new ATOM 0 HB3 LYS A 30 -1.909 4.946 5.336 1.00 72.43 H new ATOM 0 HG2 LYS A 30 -0.024 7.087 4.382 1.00 64.53 H new ATOM 0 HG3 LYS A 30 -0.296 5.690 3.361 1.00 64.53 H new ATOM 0 HD2 LYS A 30 -2.024 6.996 2.598 1.00 63.23 H new ATOM 0 HD3 LYS A 30 -2.864 6.219 3.925 1.00 63.23 H new ATOM 0 HE2 LYS A 30 -2.736 8.115 5.306 1.00 75.43 H new ATOM 0 HE3 LYS A 30 -1.345 8.767 4.463 1.00 75.43 H new ATOM 0 HZ1 LYS A 30 -3.343 10.012 3.953 1.00 33.21 H new ATOM 0 HZ2 LYS A 30 -2.764 9.247 2.552 1.00 33.21 H new ATOM 0 HZ3 LYS A 30 -4.111 8.615 3.370 1.00 33.21 H new ATOM 470 N HIS A 31 -1.614 5.115 8.730 1.00 55.02 N ATOM 471 CA HIS A 31 -2.602 4.662 9.703 1.00 52.33 C ATOM 472 C HIS A 31 -3.728 3.894 9.018 1.00 44.03 C ATOM 473 O HIS A 31 -4.850 3.841 9.518 1.00 14.11 O ATOM 474 CB HIS A 31 -3.176 5.854 10.470 1.00 34.53 C ATOM 475 CG HIS A 31 -3.556 5.530 11.882 1.00 13.03 C ATOM 476 ND1 HIS A 31 -4.649 6.086 12.513 1.00 0.30 N ATOM 477 CD2 HIS A 31 -2.984 4.701 12.785 1.00 4.11 C ATOM 478 CE1 HIS A 31 -4.731 5.613 13.745 1.00 52.41 C ATOM 479 NE2 HIS A 31 -3.732 4.771 13.935 1.00 63.13 N ATOM 0 H HIS A 31 -0.651 4.870 8.961 1.00 55.02 H new ATOM 0 HA HIS A 31 -2.104 3.993 10.404 1.00 52.33 H new ATOM 0 HB2 HIS A 31 -2.442 6.660 10.476 1.00 34.53 H new ATOM 0 HB3 HIS A 31 -4.054 6.227 9.942 1.00 34.53 H new ATOM 0 HD2 HIS A 31 -2.103 4.096 12.630 1.00 4.11 H new ATOM 0 HE1 HIS A 31 -5.487 5.871 14.472 1.00 52.41 H new ATOM 0 HE2 HIS A 31 -3.546 4.256 14.796 1.00 63.13 H new ATOM 487 N ALA A 32 -3.419 3.300 7.870 1.00 62.33 N ATOM 488 CA ALA A 32 -4.403 2.533 7.116 1.00 11.31 C ATOM 489 C ALA A 32 -4.915 1.349 7.929 1.00 34.13 C ATOM 490 O ALA A 32 -4.724 1.288 9.143 1.00 25.33 O ATOM 491 CB ALA A 32 -3.807 2.054 5.801 1.00 4.41 C ATOM 0 H ALA A 32 -2.494 3.335 7.442 1.00 62.33 H new ATOM 0 HA ALA A 32 -5.248 3.187 6.901 1.00 11.31 H new ATOM 0 HB1 ALA A 32 -4.554 1.483 5.250 1.00 4.41 H new ATOM 0 HB2 ALA A 32 -3.497 2.914 5.207 1.00 4.41 H new ATOM 0 HB3 ALA A 32 -2.943 1.421 6.002 1.00 4.41 H new ATOM 497 N ARG A 33 -5.568 0.410 7.252 1.00 54.13 N ATOM 498 CA ARG A 33 -6.111 -0.771 7.911 1.00 5.12 C ATOM 499 C ARG A 33 -5.762 -2.037 7.132 1.00 13.54 C ATOM 500 O ARG A 33 -5.426 -3.065 7.719 1.00 63.13 O ATOM 501 CB ARG A 33 -7.628 -0.650 8.057 1.00 12.12 C ATOM 502 CG ARG A 33 -8.209 -1.537 9.146 1.00 3.33 C ATOM 503 CD ARG A 33 -9.726 -1.587 9.074 1.00 13.12 C ATOM 504 NE ARG A 33 -10.349 -0.561 9.905 1.00 43.20 N ATOM 505 CZ ARG A 33 -10.326 -0.578 11.233 1.00 12.42 C ATOM 506 NH1 ARG A 33 -9.714 -1.562 11.877 1.00 15.42 N ATOM 507 NH2 ARG A 33 -10.915 0.393 11.920 1.00 20.21 N ATOM 0 H ARG A 33 -5.734 0.445 6.246 1.00 54.13 H new ATOM 0 HA ARG A 33 -5.664 -0.840 8.903 1.00 5.12 H new ATOM 0 HB2 ARG A 33 -7.882 0.388 8.272 1.00 12.12 H new ATOM 0 HB3 ARG A 33 -8.097 -0.903 7.106 1.00 12.12 H new ATOM 0 HG2 ARG A 33 -7.806 -2.545 9.049 1.00 3.33 H new ATOM 0 HG3 ARG A 33 -7.902 -1.164 10.123 1.00 3.33 H new ATOM 0 HD2 ARG A 33 -10.044 -1.457 8.039 1.00 13.12 H new ATOM 0 HD3 ARG A 33 -10.071 -2.570 9.393 1.00 13.12 H new ATOM 0 HE ARG A 33 -10.828 0.211 9.441 1.00 43.20 H new ATOM 0 HH11 ARG A 33 -9.259 -2.309 11.353 1.00 15.42 H new ATOM 0 HH12 ARG A 33 -9.698 -1.572 12.897 1.00 15.42 H new ATOM 0 HH21 ARG A 33 -11.386 1.153 11.428 1.00 20.21 H new ATOM 0 HH22 ARG A 33 -10.897 0.379 12.940 1.00 20.21 H new ATOM 521 N SER A 34 -5.848 -1.952 5.809 1.00 25.52 N ATOM 522 CA SER A 34 -5.547 -3.091 4.949 1.00 22.44 C ATOM 523 C SER A 34 -4.505 -2.719 3.899 1.00 45.53 C ATOM 524 O SER A 34 -4.587 -3.147 2.748 1.00 4.43 O ATOM 525 CB SER A 34 -6.821 -3.592 4.266 1.00 65.12 C ATOM 526 OG SER A 34 -7.864 -3.780 5.207 1.00 21.31 O ATOM 0 H SER A 34 -6.123 -1.107 5.309 1.00 25.52 H new ATOM 0 HA SER A 34 -5.140 -3.888 5.572 1.00 22.44 H new ATOM 0 HB2 SER A 34 -7.136 -2.876 3.507 1.00 65.12 H new ATOM 0 HB3 SER A 34 -6.617 -4.531 3.752 1.00 65.12 H new ATOM 0 HG SER A 34 -8.668 -4.099 4.745 1.00 21.31 H new ATOM 532 N GLY A 35 -3.524 -1.917 4.304 1.00 15.43 N ATOM 533 CA GLY A 35 -2.481 -1.499 3.387 1.00 45.41 C ATOM 534 C GLY A 35 -1.843 -2.668 2.663 1.00 31.00 C ATOM 535 O GLY A 35 -1.261 -3.551 3.292 1.00 21.11 O ATOM 0 H GLY A 35 -3.434 -1.550 5.251 1.00 15.43 H new ATOM 0 HA2 GLY A 35 -2.900 -0.808 2.656 1.00 45.41 H new ATOM 0 HA3 GLY A 35 -1.714 -0.954 3.938 1.00 45.41 H new ATOM 539 N GLU A 36 -1.953 -2.674 1.339 1.00 55.05 N ATOM 540 CA GLU A 36 -1.384 -3.746 0.530 1.00 72.31 C ATOM 541 C GLU A 36 -0.997 -3.235 -0.854 1.00 63.52 C ATOM 542 O GLU A 36 -1.370 -2.130 -1.249 1.00 11.14 O ATOM 543 CB GLU A 36 -2.380 -4.900 0.399 1.00 21.52 C ATOM 544 CG GLU A 36 -1.725 -6.238 0.100 1.00 72.22 C ATOM 545 CD GLU A 36 -2.662 -7.410 0.323 1.00 13.33 C ATOM 546 OE1 GLU A 36 -3.673 -7.234 1.035 1.00 61.40 O ATOM 547 OE2 GLU A 36 -2.384 -8.502 -0.213 1.00 41.25 O ATOM 0 H GLU A 36 -2.431 -1.949 0.803 1.00 55.05 H new ATOM 0 HA GLU A 36 -0.485 -4.106 1.030 1.00 72.31 H new ATOM 0 HB2 GLU A 36 -2.951 -4.983 1.324 1.00 21.52 H new ATOM 0 HB3 GLU A 36 -3.090 -4.667 -0.394 1.00 21.52 H new ATOM 0 HG2 GLU A 36 -1.379 -6.246 -0.934 1.00 72.22 H new ATOM 0 HG3 GLU A 36 -0.845 -6.356 0.732 1.00 72.22 H new ATOM 554 N CYS A 37 -0.244 -4.047 -1.589 1.00 65.22 N ATOM 555 CA CYS A 37 0.198 -3.680 -2.929 1.00 14.43 C ATOM 556 C CYS A 37 -0.617 -4.414 -3.990 1.00 24.12 C ATOM 557 O CYS A 37 -1.125 -5.510 -3.750 1.00 75.40 O ATOM 558 CB CYS A 37 1.685 -3.994 -3.103 1.00 15.31 C ATOM 559 SG CYS A 37 2.053 -5.768 -3.294 1.00 12.04 S ATOM 0 H CYS A 37 0.073 -4.965 -1.278 1.00 65.22 H new ATOM 0 HA CYS A 37 0.044 -2.608 -3.055 1.00 14.43 H new ATOM 0 HB2 CYS A 37 2.058 -3.460 -3.977 1.00 15.31 H new ATOM 0 HB3 CYS A 37 2.230 -3.612 -2.240 1.00 15.31 H new ATOM 564 N PHE A 38 -0.736 -3.804 -5.164 1.00 50.05 N ATOM 565 CA PHE A 38 -1.489 -4.399 -6.262 1.00 63.02 C ATOM 566 C PHE A 38 -1.228 -3.652 -7.567 1.00 64.54 C ATOM 567 O PHE A 38 -0.782 -2.505 -7.561 1.00 42.15 O ATOM 568 CB PHE A 38 -2.985 -4.388 -5.947 1.00 75.42 C ATOM 569 CG PHE A 38 -3.684 -5.667 -6.311 1.00 63.33 C ATOM 570 CD1 PHE A 38 -3.242 -6.880 -5.810 1.00 33.21 C ATOM 571 CD2 PHE A 38 -4.783 -5.655 -7.156 1.00 22.40 C ATOM 572 CE1 PHE A 38 -3.882 -8.059 -6.145 1.00 33.23 C ATOM 573 CE2 PHE A 38 -5.427 -6.831 -7.494 1.00 32.41 C ATOM 574 CZ PHE A 38 -4.977 -8.034 -6.987 1.00 13.35 C ATOM 0 H PHE A 38 -0.321 -2.898 -5.380 1.00 50.05 H new ATOM 0 HA PHE A 38 -1.157 -5.430 -6.380 1.00 63.02 H new ATOM 0 HB2 PHE A 38 -3.123 -4.198 -4.882 1.00 75.42 H new ATOM 0 HB3 PHE A 38 -3.455 -3.562 -6.481 1.00 75.42 H new ATOM 0 HD1 PHE A 38 -2.388 -6.905 -5.150 1.00 33.21 H new ATOM 0 HD2 PHE A 38 -5.140 -4.717 -7.555 1.00 22.40 H new ATOM 0 HE1 PHE A 38 -3.526 -8.999 -5.749 1.00 33.23 H new ATOM 0 HE2 PHE A 38 -6.281 -6.809 -8.154 1.00 32.41 H new ATOM 0 HZ PHE A 38 -5.480 -8.953 -7.248 1.00 13.35 H new ATOM 584 N TYR A 39 -1.507 -4.313 -8.686 1.00 31.24 N ATOM 585 CA TYR A 39 -1.299 -3.715 -10.000 1.00 31.24 C ATOM 586 C TYR A 39 -2.226 -2.522 -10.207 1.00 30.15 C ATOM 587 O TYR A 39 -3.390 -2.549 -9.807 1.00 74.33 O ATOM 588 CB TYR A 39 -1.532 -4.754 -11.098 1.00 73.13 C ATOM 589 CG TYR A 39 -2.977 -5.182 -11.230 1.00 23.13 C ATOM 590 CD1 TYR A 39 -3.860 -4.477 -12.039 1.00 24.51 C ATOM 591 CD2 TYR A 39 -3.459 -6.291 -10.545 1.00 45.44 C ATOM 592 CE1 TYR A 39 -5.180 -4.864 -12.162 1.00 41.12 C ATOM 593 CE2 TYR A 39 -4.777 -6.685 -10.664 1.00 23.13 C ATOM 594 CZ TYR A 39 -5.633 -5.969 -11.473 1.00 75.12 C ATOM 595 OH TYR A 39 -6.948 -6.358 -11.593 1.00 23.13 O ATOM 0 H TYR A 39 -1.878 -5.263 -8.709 1.00 31.24 H new ATOM 0 HA TYR A 39 -0.268 -3.365 -10.054 1.00 31.24 H new ATOM 0 HB2 TYR A 39 -1.194 -4.346 -12.051 1.00 73.13 H new ATOM 0 HB3 TYR A 39 -0.919 -5.632 -10.892 1.00 73.13 H new ATOM 0 HD1 TYR A 39 -3.508 -3.612 -12.581 1.00 24.51 H new ATOM 0 HD2 TYR A 39 -2.792 -6.854 -9.909 1.00 45.44 H new ATOM 0 HE1 TYR A 39 -5.853 -4.304 -12.794 1.00 41.12 H new ATOM 0 HE2 TYR A 39 -5.135 -7.550 -10.126 1.00 23.13 H new ATOM 0 HH TYR A 39 -7.105 -7.155 -11.044 1.00 23.13 H new ATOM 605 N ASP A 40 -1.701 -1.476 -10.834 1.00 52.22 N ATOM 606 CA ASP A 40 -2.481 -0.272 -11.098 1.00 44.44 C ATOM 607 C ASP A 40 -2.922 -0.218 -12.557 1.00 42.05 C ATOM 608 O ASP A 40 -2.656 -1.138 -13.329 1.00 74.42 O ATOM 609 CB ASP A 40 -1.664 0.975 -10.753 1.00 15.12 C ATOM 610 CG ASP A 40 -0.270 0.937 -11.347 1.00 3.23 C ATOM 611 OD1 ASP A 40 -0.155 0.835 -12.585 1.00 74.43 O ATOM 612 OD2 ASP A 40 0.707 1.009 -10.571 1.00 52.35 O ATOM 0 H ASP A 40 -0.738 -1.437 -11.169 1.00 52.22 H new ATOM 0 HA ASP A 40 -3.371 -0.300 -10.470 1.00 44.44 H new ATOM 0 HB2 ASP A 40 -2.186 1.860 -11.116 1.00 15.12 H new ATOM 0 HB3 ASP A 40 -1.592 1.070 -9.670 1.00 15.12 H new ATOM 617 N GLU A 41 -3.598 0.866 -12.927 1.00 63.33 N ATOM 618 CA GLU A 41 -4.077 1.037 -14.293 1.00 73.43 C ATOM 619 C GLU A 41 -2.911 1.093 -15.276 1.00 10.14 C ATOM 620 O GLU A 41 -3.079 0.852 -16.471 1.00 72.45 O ATOM 621 CB GLU A 41 -4.916 2.311 -14.407 1.00 63.11 C ATOM 622 CG GLU A 41 -4.115 3.587 -14.211 1.00 11.41 C ATOM 623 CD GLU A 41 -4.963 4.737 -13.703 1.00 64.21 C ATOM 624 OE1 GLU A 41 -5.208 4.797 -12.479 1.00 62.04 O ATOM 625 OE2 GLU A 41 -5.382 5.575 -14.528 1.00 35.21 O ATOM 0 H GLU A 41 -3.826 1.638 -12.300 1.00 63.33 H new ATOM 0 HA GLU A 41 -4.699 0.177 -14.543 1.00 73.43 H new ATOM 0 HB2 GLU A 41 -5.390 2.337 -15.388 1.00 63.11 H new ATOM 0 HB3 GLU A 41 -5.716 2.277 -13.667 1.00 63.11 H new ATOM 0 HG2 GLU A 41 -3.306 3.398 -13.506 1.00 11.41 H new ATOM 0 HG3 GLU A 41 -3.654 3.871 -15.157 1.00 11.41 H new ATOM 632 N LYS A 42 -1.728 1.414 -14.763 1.00 41.34 N ATOM 633 CA LYS A 42 -0.532 1.502 -15.593 1.00 75.23 C ATOM 634 C LYS A 42 0.248 0.192 -15.564 1.00 3.34 C ATOM 635 O LYS A 42 1.451 0.169 -15.828 1.00 1.12 O ATOM 636 CB LYS A 42 0.361 2.651 -15.117 1.00 74.52 C ATOM 637 CG LYS A 42 -0.298 4.015 -15.221 1.00 12.21 C ATOM 638 CD LYS A 42 0.679 5.132 -14.892 1.00 14.22 C ATOM 639 CE LYS A 42 1.433 5.596 -16.129 1.00 72.43 C ATOM 640 NZ LYS A 42 2.040 6.941 -15.937 1.00 2.25 N ATOM 0 H LYS A 42 -1.572 1.618 -13.776 1.00 41.34 H new ATOM 0 HA LYS A 42 -0.845 1.695 -16.619 1.00 75.23 H new ATOM 0 HB2 LYS A 42 0.647 2.473 -14.080 1.00 74.52 H new ATOM 0 HB3 LYS A 42 1.279 2.654 -15.705 1.00 74.52 H new ATOM 0 HG2 LYS A 42 -0.688 4.156 -16.229 1.00 12.21 H new ATOM 0 HG3 LYS A 42 -1.149 4.062 -14.541 1.00 12.21 H new ATOM 0 HD2 LYS A 42 0.139 5.973 -14.457 1.00 14.22 H new ATOM 0 HD3 LYS A 42 1.389 4.786 -14.140 1.00 14.22 H new ATOM 0 HE2 LYS A 42 2.215 4.876 -16.369 1.00 72.43 H new ATOM 0 HE3 LYS A 42 0.753 5.623 -16.980 1.00 72.43 H new ATOM 0 HZ1 LYS A 42 2.545 7.221 -16.802 1.00 2.25 H new ATOM 0 HZ2 LYS A 42 1.292 7.634 -15.733 1.00 2.25 H new ATOM 0 HZ3 LYS A 42 2.709 6.910 -15.141 1.00 2.25 H new ATOM 654 N ARG A 43 -0.443 -0.896 -15.242 1.00 43.14 N ATOM 655 CA ARG A 43 0.186 -2.210 -15.178 1.00 62.24 C ATOM 656 C ARG A 43 1.436 -2.173 -14.304 1.00 33.23 C ATOM 657 O ARG A 43 2.385 -2.924 -14.527 1.00 54.32 O ATOM 658 CB ARG A 43 0.549 -2.693 -16.584 1.00 61.21 C ATOM 659 CG ARG A 43 -0.650 -3.138 -17.404 1.00 74.43 C ATOM 660 CD ARG A 43 -1.306 -1.964 -18.115 1.00 22.41 C ATOM 661 NE ARG A 43 -2.454 -2.381 -18.916 1.00 21.14 N ATOM 662 CZ ARG A 43 -3.037 -1.606 -19.823 1.00 22.24 C ATOM 663 NH1 ARG A 43 -2.583 -0.381 -20.043 1.00 45.34 N ATOM 664 NH2 ARG A 43 -4.078 -2.057 -20.512 1.00 73.01 N ATOM 0 H ARG A 43 -1.439 -0.894 -15.021 1.00 43.14 H new ATOM 0 HA ARG A 43 -0.527 -2.905 -14.734 1.00 62.24 H new ATOM 0 HB2 ARG A 43 1.063 -1.890 -17.113 1.00 61.21 H new ATOM 0 HB3 ARG A 43 1.252 -3.523 -16.504 1.00 61.21 H new ATOM 0 HG2 ARG A 43 -0.335 -3.879 -18.138 1.00 74.43 H new ATOM 0 HG3 ARG A 43 -1.377 -3.623 -16.753 1.00 74.43 H new ATOM 0 HD2 ARG A 43 -1.626 -1.227 -17.378 1.00 22.41 H new ATOM 0 HD3 ARG A 43 -0.574 -1.475 -18.758 1.00 22.41 H new ATOM 0 HE ARG A 43 -2.828 -3.319 -18.771 1.00 21.14 H new ATOM 0 HH11 ARG A 43 -1.784 -0.031 -19.515 1.00 45.34 H new ATOM 0 HH12 ARG A 43 -3.033 0.212 -20.740 1.00 45.34 H new ATOM 0 HH21 ARG A 43 -4.431 -2.999 -20.345 1.00 73.01 H new ATOM 0 HH22 ARG A 43 -4.525 -1.461 -21.209 1.00 73.01 H new ATOM 678 N ASN A 44 1.427 -1.294 -13.306 1.00 22.22 N ATOM 679 CA ASN A 44 2.560 -1.159 -12.398 1.00 34.04 C ATOM 680 C ASN A 44 2.199 -1.656 -11.001 1.00 24.03 C ATOM 681 O ASN A 44 1.047 -1.568 -10.577 1.00 32.11 O ATOM 682 CB ASN A 44 3.013 0.301 -12.329 1.00 61.45 C ATOM 683 CG ASN A 44 4.014 0.647 -13.416 1.00 24.12 C ATOM 684 OD1 ASN A 44 5.138 0.144 -13.422 1.00 74.32 O ATOM 685 ND2 ASN A 44 3.609 1.509 -14.341 1.00 1.23 N ATOM 0 H ASN A 44 0.649 -0.666 -13.106 1.00 22.22 H new ATOM 0 HA ASN A 44 3.377 -1.769 -12.783 1.00 34.04 H new ATOM 0 HB2 ASN A 44 2.144 0.953 -12.418 1.00 61.45 H new ATOM 0 HB3 ASN A 44 3.458 0.495 -11.353 1.00 61.45 H new ATOM 0 HD21 ASN A 44 4.239 1.780 -15.097 1.00 1.23 H new ATOM 0 HD22 ASN A 44 2.668 1.901 -14.296 1.00 1.23 H new ATOM 692 N LEU A 45 3.193 -2.180 -10.291 1.00 40.13 N ATOM 693 CA LEU A 45 2.982 -2.691 -8.941 1.00 52.01 C ATOM 694 C LEU A 45 3.455 -1.685 -7.898 1.00 13.04 C ATOM 695 O LEU A 45 4.618 -1.284 -7.892 1.00 5.23 O ATOM 696 CB LEU A 45 3.718 -4.019 -8.757 1.00 70.55 C ATOM 697 CG LEU A 45 3.545 -5.044 -9.878 1.00 75.22 C ATOM 698 CD1 LEU A 45 4.596 -6.138 -9.770 1.00 72.30 C ATOM 699 CD2 LEU A 45 2.146 -5.642 -9.843 1.00 53.31 C ATOM 0 H LEU A 45 4.152 -2.262 -10.628 1.00 40.13 H new ATOM 0 HA LEU A 45 1.913 -2.853 -8.803 1.00 52.01 H new ATOM 0 HB2 LEU A 45 4.782 -3.809 -8.645 1.00 70.55 H new ATOM 0 HB3 LEU A 45 3.382 -4.471 -7.824 1.00 70.55 H new ATOM 0 HG LEU A 45 3.678 -4.534 -10.832 1.00 75.22 H new ATOM 0 HD11 LEU A 45 4.456 -6.858 -10.577 1.00 72.30 H new ATOM 0 HD12 LEU A 45 5.590 -5.697 -9.846 1.00 72.30 H new ATOM 0 HD13 LEU A 45 4.496 -6.645 -8.810 1.00 72.30 H new ATOM 0 HD21 LEU A 45 2.041 -6.369 -10.648 1.00 53.31 H new ATOM 0 HD22 LEU A 45 1.985 -6.136 -8.885 1.00 53.31 H new ATOM 0 HD23 LEU A 45 1.408 -4.850 -9.971 1.00 53.31 H new ATOM 711 N GLN A 46 2.546 -1.284 -7.015 1.00 11.25 N ATOM 712 CA GLN A 46 2.872 -0.326 -5.965 1.00 40.30 C ATOM 713 C GLN A 46 2.142 -0.667 -4.670 1.00 74.43 C ATOM 714 O GLN A 46 1.209 -1.471 -4.665 1.00 61.51 O ATOM 715 CB GLN A 46 2.509 1.093 -6.409 1.00 64.32 C ATOM 716 CG GLN A 46 2.945 1.415 -7.830 1.00 5.03 C ATOM 717 CD GLN A 46 2.900 2.899 -8.132 1.00 11.13 C ATOM 718 OE1 GLN A 46 1.984 3.604 -7.705 1.00 62.13 O ATOM 719 NE2 GLN A 46 3.892 3.385 -8.870 1.00 35.52 N ATOM 0 H GLN A 46 1.579 -1.607 -7.006 1.00 11.25 H new ATOM 0 HA GLN A 46 3.945 -0.379 -5.781 1.00 40.30 H new ATOM 0 HB2 GLN A 46 1.430 1.225 -6.330 1.00 64.32 H new ATOM 0 HB3 GLN A 46 2.968 1.807 -5.726 1.00 64.32 H new ATOM 0 HG2 GLN A 46 3.959 1.047 -7.987 1.00 5.03 H new ATOM 0 HG3 GLN A 46 2.301 0.886 -8.532 1.00 5.03 H new ATOM 0 HE21 GLN A 46 4.631 2.765 -9.203 1.00 35.52 H new ATOM 0 HE22 GLN A 46 3.915 4.378 -9.103 1.00 35.52 H new ATOM 728 N CYS A 47 2.572 -0.053 -3.574 1.00 2.32 N ATOM 729 CA CYS A 47 1.960 -0.291 -2.273 1.00 22.30 C ATOM 730 C CYS A 47 0.886 0.751 -1.977 1.00 62.21 C ATOM 731 O CYS A 47 1.188 1.925 -1.759 1.00 21.14 O ATOM 732 CB CYS A 47 3.025 -0.268 -1.174 1.00 31.23 C ATOM 733 SG CYS A 47 3.271 -1.872 -0.343 1.00 41.42 S ATOM 0 H CYS A 47 3.343 0.614 -3.561 1.00 2.32 H new ATOM 0 HA CYS A 47 1.490 -1.274 -2.295 1.00 22.30 H new ATOM 0 HB2 CYS A 47 3.972 0.054 -1.607 1.00 31.23 H new ATOM 0 HB3 CYS A 47 2.746 0.477 -0.428 1.00 31.23 H new ATOM 738 N ILE A 48 -0.369 0.313 -1.970 1.00 42.44 N ATOM 739 CA ILE A 48 -1.488 1.208 -1.701 1.00 4.32 C ATOM 740 C ILE A 48 -1.985 1.048 -0.268 1.00 51.53 C ATOM 741 O ILE A 48 -2.102 -0.067 0.240 1.00 53.30 O ATOM 742 CB ILE A 48 -2.657 0.955 -2.670 1.00 15.33 C ATOM 743 CG1 ILE A 48 -2.172 1.023 -4.119 1.00 1.24 C ATOM 744 CG2 ILE A 48 -3.771 1.963 -2.430 1.00 53.34 C ATOM 745 CD1 ILE A 48 -1.894 -0.333 -4.728 1.00 21.52 C ATOM 0 H ILE A 48 -0.636 -0.655 -2.147 1.00 42.44 H new ATOM 0 HA ILE A 48 -1.122 2.225 -1.846 1.00 4.32 H new ATOM 0 HB ILE A 48 -3.052 -0.044 -2.486 1.00 15.33 H new ATOM 0 HG12 ILE A 48 -2.922 1.536 -4.721 1.00 1.24 H new ATOM 0 HG13 ILE A 48 -1.264 1.624 -4.162 1.00 1.24 H new ATOM 0 HG21 ILE A 48 -4.591 1.771 -3.123 1.00 53.34 H new ATOM 0 HG22 ILE A 48 -4.132 1.869 -1.406 1.00 53.34 H new ATOM 0 HG23 ILE A 48 -3.390 2.972 -2.589 1.00 53.34 H new ATOM 0 HD11 ILE A 48 -1.554 -0.207 -5.756 1.00 21.52 H new ATOM 0 HD12 ILE A 48 -1.122 -0.840 -4.150 1.00 21.52 H new ATOM 0 HD13 ILE A 48 -2.806 -0.930 -4.718 1.00 21.52 H new ATOM 757 N CYS A 49 -2.278 2.172 0.380 1.00 75.34 N ATOM 758 CA CYS A 49 -2.765 2.159 1.753 1.00 24.51 C ATOM 759 C CYS A 49 -4.217 2.621 1.821 1.00 55.22 C ATOM 760 O CYS A 49 -4.581 3.646 1.242 1.00 33.10 O ATOM 761 CB CYS A 49 -1.892 3.055 2.634 1.00 24.12 C ATOM 762 SG CYS A 49 -0.102 2.824 2.385 1.00 11.24 S ATOM 0 H CYS A 49 -2.186 3.103 -0.025 1.00 75.34 H new ATOM 0 HA CYS A 49 -2.711 1.134 2.121 1.00 24.51 H new ATOM 0 HB2 CYS A 49 -2.144 4.097 2.437 1.00 24.12 H new ATOM 0 HB3 CYS A 49 -2.131 2.862 3.680 1.00 24.12 H new ATOM 767 N ASP A 50 -5.043 1.859 2.530 1.00 24.20 N ATOM 768 CA ASP A 50 -6.456 2.190 2.674 1.00 3.10 C ATOM 769 C ASP A 50 -6.821 2.386 4.142 1.00 3.02 C ATOM 770 O ASP A 50 -6.637 1.487 4.963 1.00 75.03 O ATOM 771 CB ASP A 50 -7.325 1.091 2.062 1.00 21.21 C ATOM 772 CG ASP A 50 -8.779 1.502 1.942 1.00 30.31 C ATOM 773 OD1 ASP A 50 -9.338 2.001 2.940 1.00 3.22 O ATOM 774 OD2 ASP A 50 -9.359 1.322 0.850 1.00 43.45 O ATOM 0 H ASP A 50 -4.758 1.008 3.014 1.00 24.20 H new ATOM 0 HA ASP A 50 -6.640 3.125 2.144 1.00 3.10 H new ATOM 0 HB2 ASP A 50 -6.940 0.835 1.075 1.00 21.21 H new ATOM 0 HB3 ASP A 50 -7.254 0.192 2.675 1.00 21.21 H new ATOM 779 N TYR A 51 -7.336 3.567 4.466 1.00 53.15 N ATOM 780 CA TYR A 51 -7.723 3.881 5.835 1.00 10.52 C ATOM 781 C TYR A 51 -9.234 4.062 5.947 1.00 60.31 C ATOM 782 O TYR A 51 -9.802 5.005 5.397 1.00 4.10 O ATOM 783 CB TYR A 51 -7.012 5.150 6.310 1.00 21.03 C ATOM 784 CG TYR A 51 -7.416 5.587 7.701 1.00 70.43 C ATOM 785 CD1 TYR A 51 -7.522 4.666 8.736 1.00 63.04 C ATOM 786 CD2 TYR A 51 -7.692 6.919 7.979 1.00 41.14 C ATOM 787 CE1 TYR A 51 -7.891 5.060 10.007 1.00 51.13 C ATOM 788 CE2 TYR A 51 -8.061 7.323 9.247 1.00 45.42 C ATOM 789 CZ TYR A 51 -8.159 6.390 10.258 1.00 31.34 C ATOM 790 OH TYR A 51 -8.528 6.787 11.523 1.00 45.12 O ATOM 0 H TYR A 51 -7.495 4.322 3.799 1.00 53.15 H new ATOM 0 HA TYR A 51 -7.426 3.045 6.469 1.00 10.52 H new ATOM 0 HB2 TYR A 51 -5.935 4.982 6.290 1.00 21.03 H new ATOM 0 HB3 TYR A 51 -7.222 5.958 5.609 1.00 21.03 H new ATOM 0 HD1 TYR A 51 -7.312 3.624 8.543 1.00 63.04 H new ATOM 0 HD2 TYR A 51 -7.617 7.652 7.190 1.00 41.14 H new ATOM 0 HE1 TYR A 51 -7.969 4.331 10.800 1.00 51.13 H new ATOM 0 HE2 TYR A 51 -8.272 8.363 9.446 1.00 45.42 H new ATOM 0 HH TYR A 51 -8.679 7.755 11.531 1.00 45.12 H new ATOM 800 N CYS A 52 -9.881 3.148 6.664 1.00 1.24 N ATOM 801 CA CYS A 52 -11.326 3.203 6.850 1.00 40.13 C ATOM 802 C CYS A 52 -11.681 3.279 8.332 1.00 20.51 C ATOM 803 O CYS A 52 -11.046 2.634 9.166 1.00 34.21 O ATOM 804 CB CYS A 52 -11.989 1.978 6.217 1.00 11.13 C ATOM 805 SG CYS A 52 -13.784 2.156 5.957 1.00 24.14 S ATOM 0 H CYS A 52 -9.427 2.360 7.126 1.00 1.24 H new ATOM 0 HA CYS A 52 -11.697 4.103 6.359 1.00 40.13 H new ATOM 0 HB2 CYS A 52 -11.512 1.775 5.258 1.00 11.13 H new ATOM 0 HB3 CYS A 52 -11.809 1.111 6.853 1.00 11.13 H new ATOM 0 HG CYS A 52 -14.254 1.071 5.416 1.00 24.14 H new