USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 488 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 5 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Set 1.2: A 73 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 6 GLN : amide:sc= 0.704 K(o=1.3,f=-0.23) USER MOD Set 2.2: A 72 SER OG : rot 160:sc= 0.602 USER MOD Set 3.1: A 56 GLN : amide:sc= 0.0667 K(o=0.017,f=-2.4) USER MOD Set 3.2: A 59 GLN : amide:sc= -0.0501 K(o=0.017,f=-0.74) USER MOD Set 4.1: A 13 ASN : amide:sc= 0.957 K(o=2,f=-5!) USER MOD Set 4.2: A 41 SER OG : rot 125:sc= 1.06 USER MOD Single : A 7 LYS NZ :NH3+ 158:sc= -0.0879 (180deg=-0.457) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.028) USER MOD Single : A 17 LYS NZ :NH3+ -125:sc= -0.0925 (180deg=-0.895) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 171:sc= 0.541 (180deg=-0.139) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 51 LYS NZ :NH3+ 171:sc= 1.1 (180deg=0.94) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -0.0102 X(o=-0.01,f=-0.01) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.473 X(o=-0.47,f=-0.57) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0.0139 USER MOD Single : A 83 SER OG : rot 133:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 4.257 -12.126 -4.895 1.00 0.00 N ATOM 64 CA GLN A 5 5.492 -11.376 -4.916 1.00 0.00 C ATOM 65 C GLN A 5 5.556 -10.468 -3.702 1.00 0.00 C ATOM 66 O GLN A 5 4.766 -9.533 -3.572 1.00 0.00 O ATOM 67 CB GLN A 5 5.612 -10.552 -6.196 1.00 0.00 C ATOM 68 CG GLN A 5 6.990 -9.945 -6.384 1.00 0.00 C ATOM 69 CD GLN A 5 7.073 -9.044 -7.596 1.00 0.00 C ATOM 70 OE1 GLN A 5 6.348 -9.226 -8.574 1.00 0.00 O ATOM 71 NE2 GLN A 5 7.971 -8.074 -7.547 1.00 0.00 N ATOM 0 HA GLN A 5 6.325 -12.079 -4.889 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.380 -11.185 -7.052 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.869 -9.755 -6.179 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.255 -9.374 -5.494 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.724 -10.745 -6.480 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.552 -7.958 -6.717 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.083 -7.442 -8.340 1.00 0.00 H new ATOM 80 N GLN A 6 6.475 -10.766 -2.805 1.00 0.00 N ATOM 81 CA GLN A 6 6.670 -9.953 -1.624 1.00 0.00 C ATOM 82 C GLN A 6 7.819 -8.993 -1.836 1.00 0.00 C ATOM 83 O GLN A 6 8.980 -9.397 -1.919 1.00 0.00 O ATOM 84 CB GLN A 6 6.932 -10.814 -0.393 1.00 0.00 C ATOM 85 CG GLN A 6 5.694 -11.505 0.139 1.00 0.00 C ATOM 86 CD GLN A 6 5.890 -12.019 1.547 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.993 -12.404 1.935 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.828 -12.000 2.332 1.00 0.00 N ATOM 0 H GLN A 6 7.100 -11.569 -2.873 1.00 0.00 H new ATOM 0 HA GLN A 6 5.754 -9.388 -1.453 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.680 -11.567 -0.639 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.355 -10.189 0.393 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.855 -10.809 0.121 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.433 -12.336 -0.517 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.932 -11.673 1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.904 -12.312 3.300 1.00 0.00 H new ATOM 97 N LYS A 7 7.490 -7.725 -1.940 1.00 0.00 N ATOM 98 CA LYS A 7 8.491 -6.693 -2.104 1.00 0.00 C ATOM 99 C LYS A 7 8.247 -5.603 -1.082 1.00 0.00 C ATOM 100 O LYS A 7 7.104 -5.201 -0.871 1.00 0.00 O ATOM 101 CB LYS A 7 8.427 -6.109 -3.518 1.00 0.00 C ATOM 102 CG LYS A 7 9.661 -5.311 -3.908 1.00 0.00 C ATOM 103 CD LYS A 7 9.435 -4.539 -5.197 1.00 0.00 C ATOM 104 CE LYS A 7 10.745 -4.051 -5.792 1.00 0.00 C ATOM 105 NZ LYS A 7 11.607 -5.179 -6.239 1.00 0.00 N ATOM 0 H LYS A 7 6.530 -7.381 -1.914 1.00 0.00 H new ATOM 0 HA LYS A 7 9.481 -7.123 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.291 -6.922 -4.231 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.550 -5.466 -3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.917 -4.618 -3.107 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.509 -5.985 -4.029 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.922 -5.175 -5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.783 -3.687 -5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.537 -3.396 -6.638 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.280 -3.456 -5.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.285 -4.837 -6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.125 -5.565 -5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.014 -5.924 -6.657 1.00 0.00 H new ATOM 119 N GLN A 8 9.297 -5.142 -0.431 1.00 0.00 N ATOM 120 CA GLN A 8 9.163 -4.044 0.505 1.00 0.00 C ATOM 121 C GLN A 8 9.015 -2.731 -0.243 1.00 0.00 C ATOM 122 O GLN A 8 9.776 -2.433 -1.165 1.00 0.00 O ATOM 123 CB GLN A 8 10.346 -3.990 1.470 1.00 0.00 C ATOM 124 CG GLN A 8 10.206 -4.949 2.639 1.00 0.00 C ATOM 125 CD GLN A 8 11.360 -4.860 3.617 1.00 0.00 C ATOM 126 OE1 GLN A 8 12.501 -4.598 3.233 1.00 0.00 O ATOM 127 NE2 GLN A 8 11.063 -5.043 4.892 1.00 0.00 N ATOM 0 H GLN A 8 10.244 -5.507 -0.532 1.00 0.00 H new ATOM 0 HA GLN A 8 8.263 -4.210 1.098 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.262 -4.221 0.926 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.450 -2.974 1.852 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.274 -4.740 3.164 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.136 -5.968 2.260 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.105 -5.258 5.167 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.792 -4.969 5.601 1.00 0.00 H new ATOM 136 N VAL A 9 8.011 -1.971 0.143 1.00 0.00 N ATOM 137 CA VAL A 9 7.716 -0.707 -0.500 1.00 0.00 C ATOM 138 C VAL A 9 7.640 0.410 0.525 1.00 0.00 C ATOM 139 O VAL A 9 7.560 0.162 1.730 1.00 0.00 O ATOM 140 CB VAL A 9 6.389 -0.760 -1.289 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.515 -1.669 -2.502 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.249 -1.222 -0.393 1.00 0.00 C ATOM 0 H VAL A 9 7.379 -2.210 0.907 1.00 0.00 H new ATOM 0 HA VAL A 9 8.528 -0.510 -1.200 1.00 0.00 H new ATOM 0 HB VAL A 9 6.165 0.247 -1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.568 -1.690 -3.041 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.298 -1.292 -3.159 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.769 -2.678 -2.176 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.324 -1.252 -0.968 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.470 -2.217 -0.008 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.136 -0.528 0.439 1.00 0.00 H new ATOM 152 N VAL A 10 7.675 1.634 0.038 1.00 0.00 N ATOM 153 CA VAL A 10 7.550 2.803 0.887 1.00 0.00 C ATOM 154 C VAL A 10 6.143 3.367 0.798 1.00 0.00 C ATOM 155 O VAL A 10 5.672 3.699 -0.290 1.00 0.00 O ATOM 156 CB VAL A 10 8.533 3.913 0.466 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.473 5.088 1.432 1.00 0.00 C ATOM 158 CG2 VAL A 10 9.947 3.373 0.367 1.00 0.00 C ATOM 0 H VAL A 10 7.790 1.847 -0.953 1.00 0.00 H new ATOM 0 HA VAL A 10 7.775 2.486 1.905 1.00 0.00 H new ATOM 0 HB VAL A 10 8.235 4.269 -0.520 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.176 5.858 1.113 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.464 5.500 1.442 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.736 4.749 2.434 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.623 4.175 0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.255 2.981 1.336 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.981 2.575 -0.375 1.00 0.00 H new ATOM 168 N VAL A 11 5.468 3.458 1.933 1.00 0.00 N ATOM 169 CA VAL A 11 4.183 4.131 1.987 1.00 0.00 C ATOM 170 C VAL A 11 4.409 5.632 1.851 1.00 0.00 C ATOM 171 O VAL A 11 4.748 6.314 2.821 1.00 0.00 O ATOM 172 CB VAL A 11 3.427 3.821 3.295 1.00 0.00 C ATOM 173 CG1 VAL A 11 2.018 4.394 3.253 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.388 2.321 3.546 1.00 0.00 C ATOM 0 H VAL A 11 5.787 3.076 2.823 1.00 0.00 H new ATOM 0 HA VAL A 11 3.565 3.767 1.166 1.00 0.00 H new ATOM 0 HB VAL A 11 3.962 4.294 4.119 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.503 4.163 4.186 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.069 5.475 3.124 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.471 3.955 2.419 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.851 2.121 4.473 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.880 1.827 2.718 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.406 1.939 3.627 1.00 0.00 H new ATOM 184 N SER A 12 4.264 6.124 0.632 1.00 0.00 N ATOM 185 CA SER A 12 4.599 7.501 0.304 1.00 0.00 C ATOM 186 C SER A 12 3.591 8.481 0.895 1.00 0.00 C ATOM 187 O SER A 12 3.966 9.388 1.643 1.00 0.00 O ATOM 188 CB SER A 12 4.680 7.661 -1.220 1.00 0.00 C ATOM 189 OG SER A 12 4.873 9.012 -1.595 1.00 0.00 O ATOM 0 H SER A 12 3.912 5.582 -0.157 1.00 0.00 H new ATOM 0 HA SER A 12 5.569 7.732 0.744 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.500 7.055 -1.606 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.764 7.284 -1.675 1.00 0.00 H new ATOM 0 HG SER A 12 4.921 9.077 -2.572 1.00 0.00 H new ATOM 195 N ASN A 13 2.322 8.295 0.565 1.00 0.00 N ATOM 196 CA ASN A 13 1.269 9.194 1.018 1.00 0.00 C ATOM 197 C ASN A 13 -0.091 8.627 0.661 1.00 0.00 C ATOM 198 O ASN A 13 -0.186 7.515 0.136 1.00 0.00 O ATOM 199 CB ASN A 13 1.423 10.589 0.389 1.00 0.00 C ATOM 200 CG ASN A 13 1.242 10.603 -1.125 1.00 0.00 C ATOM 201 OD1 ASN A 13 1.545 9.630 -1.816 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.741 11.711 -1.651 1.00 0.00 N ATOM 0 H ASN A 13 1.994 7.525 -0.018 1.00 0.00 H new ATOM 0 HA ASN A 13 1.353 9.289 2.101 1.00 0.00 H new ATOM 0 HB2 ASN A 13 0.694 11.263 0.839 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.411 10.980 0.631 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.595 11.777 -2.658 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.501 12.498 -1.049 1.00 0.00 H new ATOM 209 N LYS A 14 -1.137 9.384 0.951 1.00 0.00 N ATOM 210 CA LYS A 14 -2.478 9.000 0.560 1.00 0.00 C ATOM 211 C LYS A 14 -2.879 9.766 -0.692 1.00 0.00 C ATOM 212 O LYS A 14 -2.542 10.942 -0.845 1.00 0.00 O ATOM 213 CB LYS A 14 -3.486 9.269 1.688 1.00 0.00 C ATOM 214 CG LYS A 14 -3.753 10.745 1.948 1.00 0.00 C ATOM 215 CD LYS A 14 -4.862 10.940 2.967 1.00 0.00 C ATOM 216 CE LYS A 14 -5.262 12.404 3.088 1.00 0.00 C ATOM 217 NZ LYS A 14 -4.139 13.260 3.553 1.00 0.00 N ATOM 0 H LYS A 14 -1.080 10.268 1.456 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.485 7.930 0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.428 8.779 1.443 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.118 8.811 2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.841 11.223 2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.025 11.236 1.014 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.730 10.348 2.678 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.533 10.571 3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.613 12.763 2.121 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.096 12.494 3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.481 14.231 3.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.764 12.885 4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.386 13.264 2.836 1.00 0.00 H new ATOM 231 N ARG A 15 -3.576 9.099 -1.591 1.00 0.00 N ATOM 232 CA ARG A 15 -4.064 9.737 -2.801 1.00 0.00 C ATOM 233 C ARG A 15 -5.569 9.538 -2.902 1.00 0.00 C ATOM 234 O ARG A 15 -6.148 8.777 -2.122 1.00 0.00 O ATOM 235 CB ARG A 15 -3.342 9.186 -4.039 1.00 0.00 C ATOM 236 CG ARG A 15 -1.841 9.461 -4.030 1.00 0.00 C ATOM 237 CD ARG A 15 -1.160 8.984 -5.306 1.00 0.00 C ATOM 238 NE ARG A 15 0.298 9.129 -5.238 1.00 0.00 N ATOM 239 CZ ARG A 15 1.121 8.954 -6.276 1.00 0.00 C ATOM 240 NH1 ARG A 15 0.633 8.683 -7.479 1.00 0.00 N ATOM 241 NH2 ARG A 15 2.437 9.053 -6.110 1.00 0.00 N ATOM 0 H ARG A 15 -3.818 8.112 -1.507 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.854 10.806 -2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.508 8.110 -4.100 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.781 9.627 -4.934 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.670 10.531 -3.907 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.388 8.965 -3.171 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.412 7.938 -5.483 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.542 9.552 -6.155 1.00 0.00 H new ATOM 0 HE ARG A 15 0.711 9.380 -4.340 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.375 8.607 -7.615 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.266 8.550 -8.268 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.820 9.263 -5.188 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.063 8.919 -6.904 1.00 0.00 H new ATOM 255 N GLU A 16 -6.210 10.235 -3.826 1.00 0.00 N ATOM 256 CA GLU A 16 -7.657 10.168 -3.942 1.00 0.00 C ATOM 257 C GLU A 16 -8.103 10.313 -5.392 1.00 0.00 C ATOM 258 O GLU A 16 -8.059 11.409 -5.959 1.00 0.00 O ATOM 259 CB GLU A 16 -8.295 11.264 -3.083 1.00 0.00 C ATOM 260 CG GLU A 16 -9.807 11.166 -2.974 1.00 0.00 C ATOM 261 CD GLU A 16 -10.397 12.305 -2.171 1.00 0.00 C ATOM 262 OE1 GLU A 16 -10.153 12.364 -0.947 1.00 0.00 O ATOM 263 OE2 GLU A 16 -11.102 13.151 -2.759 1.00 0.00 O ATOM 0 H GLU A 16 -5.755 10.849 -4.502 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.984 9.191 -3.587 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.866 11.222 -2.082 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.034 12.236 -3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.242 11.164 -3.973 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.075 10.218 -2.508 1.00 0.00 H new ATOM 270 N LYS A 17 -8.502 9.205 -5.998 1.00 0.00 N ATOM 271 CA LYS A 17 -9.084 9.240 -7.334 1.00 0.00 C ATOM 272 C LYS A 17 -10.558 8.866 -7.299 1.00 0.00 C ATOM 273 O LYS A 17 -10.902 7.693 -7.144 1.00 0.00 O ATOM 274 CB LYS A 17 -8.366 8.280 -8.277 1.00 0.00 C ATOM 275 CG LYS A 17 -6.884 8.539 -8.413 1.00 0.00 C ATOM 276 CD LYS A 17 -6.247 7.536 -9.354 1.00 0.00 C ATOM 277 CE LYS A 17 -4.753 7.462 -9.138 1.00 0.00 C ATOM 278 NZ LYS A 17 -4.427 7.046 -7.748 1.00 0.00 N ATOM 0 H LYS A 17 -8.435 8.273 -5.589 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.972 10.261 -7.699 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.514 7.260 -7.922 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.827 8.344 -9.263 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.720 9.550 -8.786 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.408 8.479 -7.434 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.690 6.552 -9.197 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.455 7.818 -10.386 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.316 6.755 -9.843 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.305 8.434 -9.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.797 7.750 -7.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.303 6.975 -7.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.952 6.121 -7.765 1.00 0.00 H new ATOM 580 N ARG A 37 -13.045 5.940 -0.548 1.00 0.00 N ATOM 581 CA ARG A 37 -12.012 5.034 -0.079 1.00 0.00 C ATOM 582 C ARG A 37 -10.643 5.585 -0.449 1.00 0.00 C ATOM 583 O ARG A 37 -10.262 5.591 -1.621 1.00 0.00 O ATOM 584 CB ARG A 37 -12.225 3.644 -0.683 1.00 0.00 C ATOM 585 CG ARG A 37 -13.569 3.034 -0.313 1.00 0.00 C ATOM 586 CD ARG A 37 -13.911 1.847 -1.196 1.00 0.00 C ATOM 587 NE ARG A 37 -15.228 1.286 -0.878 1.00 0.00 N ATOM 588 CZ ARG A 37 -16.279 1.332 -1.699 1.00 0.00 C ATOM 589 NH1 ARG A 37 -16.219 2.022 -2.832 1.00 0.00 N ATOM 590 NH2 ARG A 37 -17.409 0.717 -1.371 1.00 0.00 N ATOM 0 HA ARG A 37 -12.068 4.946 1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.149 3.710 -1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.427 2.982 -0.347 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.550 2.718 0.730 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.349 3.790 -0.403 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.891 2.155 -2.241 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.150 1.076 -1.077 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.348 0.832 0.028 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.365 2.522 -3.080 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.027 2.052 -3.454 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.475 0.208 -0.490 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.211 0.754 -2.000 1.00 0.00 H new ATOM 604 N TYR A 38 -9.927 6.069 0.558 1.00 0.00 N ATOM 605 CA TYR A 38 -8.639 6.721 0.356 1.00 0.00 C ATOM 606 C TYR A 38 -7.614 5.731 -0.177 1.00 0.00 C ATOM 607 O TYR A 38 -7.655 4.554 0.154 1.00 0.00 O ATOM 608 CB TYR A 38 -8.138 7.320 1.673 1.00 0.00 C ATOM 609 CG TYR A 38 -9.201 8.069 2.444 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.607 9.342 2.060 1.00 0.00 C ATOM 611 CD2 TYR A 38 -9.803 7.497 3.558 1.00 0.00 C ATOM 612 CE1 TYR A 38 -10.581 10.021 2.765 1.00 0.00 C ATOM 613 CE2 TYR A 38 -10.778 8.169 4.266 1.00 0.00 C ATOM 614 CZ TYR A 38 -11.164 9.430 3.867 1.00 0.00 C ATOM 615 OH TYR A 38 -12.134 10.100 4.575 1.00 0.00 O ATOM 0 H TYR A 38 -10.221 6.021 1.534 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.771 7.518 -0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.744 6.520 2.299 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.310 7.997 1.462 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.154 9.807 1.197 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.503 6.509 3.875 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.885 11.010 2.455 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -11.236 7.709 5.129 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.440 9.542 5.320 1.00 0.00 H new ATOM 625 N GLU A 39 -6.688 6.219 -0.980 1.00 0.00 N ATOM 626 CA GLU A 39 -5.669 5.373 -1.577 1.00 0.00 C ATOM 627 C GLU A 39 -4.345 5.562 -0.855 1.00 0.00 C ATOM 628 O GLU A 39 -4.103 6.607 -0.253 1.00 0.00 O ATOM 629 CB GLU A 39 -5.462 5.720 -3.051 1.00 0.00 C ATOM 630 CG GLU A 39 -6.704 5.616 -3.917 1.00 0.00 C ATOM 631 CD GLU A 39 -6.409 5.962 -5.363 1.00 0.00 C ATOM 632 OE1 GLU A 39 -6.284 7.164 -5.674 1.00 0.00 O ATOM 633 OE2 GLU A 39 -6.282 5.035 -6.193 1.00 0.00 O ATOM 0 H GLU A 39 -6.619 7.204 -1.236 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.007 4.340 -1.490 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.075 6.737 -3.118 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.697 5.060 -3.460 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.104 4.604 -3.859 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.473 6.285 -3.532 1.00 0.00 H new ATOM 640 N ALA A 40 -3.495 4.555 -0.925 1.00 0.00 N ATOM 641 CA ALA A 40 -2.153 4.654 -0.384 1.00 0.00 C ATOM 642 C ALA A 40 -1.135 4.449 -1.491 1.00 0.00 C ATOM 643 O ALA A 40 -1.323 3.599 -2.367 1.00 0.00 O ATOM 644 CB ALA A 40 -1.942 3.636 0.726 1.00 0.00 C ATOM 0 H ALA A 40 -3.712 3.655 -1.353 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.021 5.649 0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.929 3.729 1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.658 3.818 1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.088 2.631 0.330 1.00 0.00 H new ATOM 650 N SER A 41 -0.069 5.228 -1.464 1.00 0.00 N ATOM 651 CA SER A 41 0.959 5.123 -2.479 1.00 0.00 C ATOM 652 C SER A 41 2.074 4.198 -2.014 1.00 0.00 C ATOM 653 O SER A 41 2.766 4.488 -1.035 1.00 0.00 O ATOM 654 CB SER A 41 1.527 6.505 -2.784 1.00 0.00 C ATOM 655 OG SER A 41 0.490 7.461 -2.897 1.00 0.00 O ATOM 0 H SER A 41 0.106 5.937 -0.752 1.00 0.00 H new ATOM 0 HA SER A 41 0.515 4.707 -3.384 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.217 6.802 -1.994 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.099 6.471 -3.711 1.00 0.00 H new ATOM 0 HG SER A 41 0.661 8.203 -2.281 1.00 0.00 H new ATOM 661 N PHE A 42 2.240 3.088 -2.712 1.00 0.00 N ATOM 662 CA PHE A 42 3.290 2.137 -2.397 1.00 0.00 C ATOM 663 C PHE A 42 4.427 2.298 -3.390 1.00 0.00 C ATOM 664 O PHE A 42 4.317 1.920 -4.559 1.00 0.00 O ATOM 665 CB PHE A 42 2.751 0.705 -2.426 1.00 0.00 C ATOM 666 CG PHE A 42 1.623 0.463 -1.461 1.00 0.00 C ATOM 667 CD1 PHE A 42 1.878 0.218 -0.121 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.307 0.484 -1.894 1.00 0.00 C ATOM 669 CE1 PHE A 42 0.845 -0.001 0.768 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.733 0.264 -1.010 1.00 0.00 C ATOM 671 CZ PHE A 42 -0.464 0.021 0.323 1.00 0.00 C ATOM 0 H PHE A 42 1.657 2.823 -3.506 1.00 0.00 H new ATOM 0 HA PHE A 42 3.659 2.334 -1.391 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.409 0.475 -3.435 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.565 0.016 -2.200 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.898 0.198 0.232 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.091 0.675 -2.935 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.059 -0.189 1.810 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.754 0.282 -1.361 1.00 0.00 H new ATOM 0 HZ PHE A 42 -1.274 -0.151 1.016 1.00 0.00 H new ATOM 681 N LYS A 43 5.508 2.883 -2.913 1.00 0.00 N ATOM 682 CA LYS A 43 6.639 3.219 -3.752 1.00 0.00 C ATOM 683 C LYS A 43 7.692 2.120 -3.689 1.00 0.00 C ATOM 684 O LYS A 43 8.263 1.860 -2.632 1.00 0.00 O ATOM 685 CB LYS A 43 7.229 4.547 -3.281 1.00 0.00 C ATOM 686 CG LYS A 43 8.284 5.125 -4.205 1.00 0.00 C ATOM 687 CD LYS A 43 8.745 6.486 -3.713 1.00 0.00 C ATOM 688 CE LYS A 43 9.547 7.218 -4.771 1.00 0.00 C ATOM 689 NZ LYS A 43 8.774 7.378 -6.031 1.00 0.00 N ATOM 0 H LYS A 43 5.626 3.138 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 43 6.309 3.313 -4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.422 5.271 -3.172 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.666 4.406 -2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.135 4.446 -4.262 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.880 5.215 -5.214 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.879 7.085 -3.433 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.351 6.363 -2.816 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.837 8.199 -4.394 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.467 6.670 -4.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 9.289 8.011 -6.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.650 6.449 -6.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.842 7.786 -5.817 1.00 0.00 H new ATOM 703 N PRO A 44 7.945 1.445 -4.821 1.00 0.00 N ATOM 704 CA PRO A 44 8.954 0.389 -4.898 1.00 0.00 C ATOM 705 C PRO A 44 10.353 0.931 -4.637 1.00 0.00 C ATOM 706 O PRO A 44 10.743 1.956 -5.198 1.00 0.00 O ATOM 707 CB PRO A 44 8.842 -0.130 -6.338 1.00 0.00 C ATOM 708 CG PRO A 44 7.532 0.372 -6.841 1.00 0.00 C ATOM 709 CD PRO A 44 7.273 1.658 -6.112 1.00 0.00 C ATOM 0 HA PRO A 44 8.791 -0.386 -4.149 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.665 0.236 -6.952 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.882 -1.219 -6.367 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.564 0.534 -7.918 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.738 -0.351 -6.651 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.685 2.515 -6.645 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.206 1.843 -5.986 1.00 0.00 H new ATOM 717 N LEU A 45 11.096 0.247 -3.775 1.00 0.00 N ATOM 718 CA LEU A 45 12.457 0.651 -3.441 1.00 0.00 C ATOM 719 C LEU A 45 13.337 0.638 -4.683 1.00 0.00 C ATOM 720 O LEU A 45 13.884 1.667 -5.081 1.00 0.00 O ATOM 721 CB LEU A 45 13.024 -0.284 -2.374 1.00 0.00 C ATOM 722 CG LEU A 45 12.250 -0.290 -1.057 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.642 -1.488 -0.213 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.490 1.000 -0.291 1.00 0.00 C ATOM 0 H LEU A 45 10.777 -0.593 -3.293 1.00 0.00 H new ATOM 0 HA LEU A 45 12.439 1.668 -3.048 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.045 -1.298 -2.773 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.057 0.000 -2.172 1.00 0.00 H new ATOM 0 HG LEU A 45 11.187 -0.363 -1.286 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.080 -1.475 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.419 -2.405 -0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.709 -1.446 0.005 1.00 0.00 H new ATOM 0 HD21 LEU A 45 11.931 0.977 0.644 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.553 1.103 -0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.158 1.847 -0.892 1.00 0.00 H new ATOM 736 N ASN A 46 13.459 -0.527 -5.296 1.00 0.00 N ATOM 737 CA ASN A 46 14.163 -0.656 -6.560 1.00 0.00 C ATOM 738 C ASN A 46 13.215 -1.213 -7.609 1.00 0.00 C ATOM 739 O ASN A 46 13.194 -2.418 -7.867 1.00 0.00 O ATOM 740 CB ASN A 46 15.391 -1.569 -6.426 1.00 0.00 C ATOM 741 CG ASN A 46 16.440 -1.025 -5.474 1.00 0.00 C ATOM 742 OD1 ASN A 46 16.611 0.186 -5.336 1.00 0.00 O ATOM 743 ND2 ASN A 46 17.144 -1.921 -4.801 1.00 0.00 N ATOM 0 H ASN A 46 13.077 -1.402 -4.936 1.00 0.00 H new ATOM 0 HA ASN A 46 14.513 0.331 -6.862 1.00 0.00 H new ATOM 0 HB2 ASN A 46 15.069 -2.551 -6.079 1.00 0.00 H new ATOM 0 HB3 ASN A 46 15.840 -1.710 -7.409 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.858 -1.616 -4.140 1.00 0.00 H new ATOM 0 HD22 ASN A 46 16.972 -2.916 -4.944 1.00 0.00 H new ATOM 750 N GLY A 47 12.396 -0.343 -8.179 1.00 0.00 N ATOM 751 CA GLY A 47 11.411 -0.789 -9.141 1.00 0.00 C ATOM 752 C GLY A 47 11.039 0.286 -10.138 1.00 0.00 C ATOM 753 O GLY A 47 11.894 0.788 -10.867 1.00 0.00 O ATOM 0 H GLY A 47 12.395 0.660 -7.994 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.798 -1.656 -9.676 1.00 0.00 H new ATOM 0 HA3 GLY A 47 10.515 -1.114 -8.613 1.00 0.00 H new ATOM 757 N GLY A 48 9.768 0.651 -10.154 1.00 0.00 N ATOM 758 CA GLY A 48 9.273 1.589 -11.139 1.00 0.00 C ATOM 759 C GLY A 48 8.103 2.399 -10.626 1.00 0.00 C ATOM 760 O GLY A 48 8.129 2.890 -9.494 1.00 0.00 O ATOM 0 H GLY A 48 9.065 0.312 -9.497 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.078 2.263 -11.432 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.971 1.046 -12.034 1.00 0.00 H new ATOM 764 N LEU A 49 7.091 2.546 -11.479 1.00 0.00 N ATOM 765 CA LEU A 49 5.887 3.314 -11.162 1.00 0.00 C ATOM 766 C LEU A 49 5.304 2.919 -9.805 1.00 0.00 C ATOM 767 O LEU A 49 5.207 1.731 -9.475 1.00 0.00 O ATOM 768 CB LEU A 49 4.835 3.097 -12.257 1.00 0.00 C ATOM 769 CG LEU A 49 3.576 3.963 -12.146 1.00 0.00 C ATOM 770 CD1 LEU A 49 3.904 5.423 -12.412 1.00 0.00 C ATOM 771 CD2 LEU A 49 2.506 3.471 -13.110 1.00 0.00 C ATOM 0 H LEU A 49 7.082 2.135 -12.412 1.00 0.00 H new ATOM 0 HA LEU A 49 6.165 4.367 -11.113 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.300 3.285 -13.225 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.536 2.049 -12.246 1.00 0.00 H new ATOM 0 HG LEU A 49 3.190 3.880 -11.130 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.996 6.021 -12.328 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.636 5.770 -11.683 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.315 5.526 -13.416 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.618 4.097 -13.019 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.884 3.524 -14.131 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.248 2.439 -12.872 1.00 0.00 H new ATOM 783 N GLU A 50 4.917 3.926 -9.030 1.00 0.00 N ATOM 784 CA GLU A 50 4.373 3.718 -7.695 1.00 0.00 C ATOM 785 C GLU A 50 2.969 3.132 -7.780 1.00 0.00 C ATOM 786 O GLU A 50 2.114 3.648 -8.502 1.00 0.00 O ATOM 787 CB GLU A 50 4.340 5.046 -6.940 1.00 0.00 C ATOM 788 CG GLU A 50 5.687 5.749 -6.896 1.00 0.00 C ATOM 789 CD GLU A 50 5.576 7.202 -6.486 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.966 7.991 -7.241 1.00 0.00 O ATOM 791 OE2 GLU A 50 6.112 7.568 -5.418 1.00 0.00 O ATOM 0 H GLU A 50 4.972 4.906 -9.309 1.00 0.00 H new ATOM 0 HA GLU A 50 5.011 3.015 -7.159 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.610 5.705 -7.410 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.998 4.867 -5.920 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.341 5.228 -6.197 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.156 5.688 -7.878 1.00 0.00 H new ATOM 798 N LYS A 51 2.731 2.059 -7.039 1.00 0.00 N ATOM 799 CA LYS A 51 1.432 1.405 -7.055 1.00 0.00 C ATOM 800 C LYS A 51 0.507 2.057 -6.042 1.00 0.00 C ATOM 801 O LYS A 51 0.784 2.059 -4.844 1.00 0.00 O ATOM 802 CB LYS A 51 1.550 -0.095 -6.759 1.00 0.00 C ATOM 803 CG LYS A 51 2.297 -0.892 -7.819 1.00 0.00 C ATOM 804 CD LYS A 51 3.801 -0.842 -7.614 1.00 0.00 C ATOM 805 CE LYS A 51 4.535 -1.619 -8.694 1.00 0.00 C ATOM 806 NZ LYS A 51 4.431 -0.959 -10.023 1.00 0.00 N ATOM 0 H LYS A 51 3.418 1.625 -6.422 1.00 0.00 H new ATOM 0 HA LYS A 51 1.017 1.519 -8.056 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.055 -0.225 -5.802 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.548 -0.510 -6.649 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.962 -1.929 -7.796 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.053 -0.500 -8.806 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.136 0.195 -7.619 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.050 -1.253 -6.636 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.585 -1.718 -8.419 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.126 -2.627 -8.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.066 -1.433 -10.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.452 -1.023 -10.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.702 0.041 -9.936 1.00 0.00 H new ATOM 820 N THR A 52 -0.578 2.625 -6.528 1.00 0.00 N ATOM 821 CA THR A 52 -1.548 3.261 -5.661 1.00 0.00 C ATOM 822 C THR A 52 -2.796 2.393 -5.529 1.00 0.00 C ATOM 823 O THR A 52 -3.565 2.239 -6.481 1.00 0.00 O ATOM 824 CB THR A 52 -1.929 4.647 -6.205 1.00 0.00 C ATOM 825 OG1 THR A 52 -0.737 5.380 -6.519 1.00 0.00 O ATOM 826 CG2 THR A 52 -2.752 5.426 -5.191 1.00 0.00 C ATOM 0 H THR A 52 -0.810 2.659 -7.521 1.00 0.00 H new ATOM 0 HA THR A 52 -1.098 3.382 -4.676 1.00 0.00 H new ATOM 0 HB THR A 52 -2.531 4.511 -7.103 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.979 6.263 -6.868 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.007 6.402 -5.603 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.666 4.877 -4.966 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.173 5.558 -4.277 1.00 0.00 H new ATOM 834 N PHE A 53 -2.979 1.805 -4.358 1.00 0.00 N ATOM 835 CA PHE A 53 -4.132 0.955 -4.105 1.00 0.00 C ATOM 836 C PHE A 53 -5.094 1.647 -3.156 1.00 0.00 C ATOM 837 O PHE A 53 -4.670 2.364 -2.249 1.00 0.00 O ATOM 838 CB PHE A 53 -3.701 -0.392 -3.519 1.00 0.00 C ATOM 839 CG PHE A 53 -2.885 -1.234 -4.461 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.490 -1.907 -5.509 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.515 -1.357 -4.291 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.745 -2.686 -6.373 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.765 -2.134 -5.152 1.00 0.00 C ATOM 844 CZ PHE A 53 -1.380 -2.800 -6.194 1.00 0.00 C ATOM 0 H PHE A 53 -2.343 1.901 -3.566 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.634 0.772 -5.055 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.122 -0.214 -2.612 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.590 -0.950 -3.225 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.557 -1.822 -5.653 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.029 -0.840 -3.477 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -3.229 -3.205 -7.187 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.302 -2.221 -5.010 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.795 -3.409 -6.867 1.00 0.00 H new ATOM 854 N ARG A 54 -6.385 1.438 -3.374 1.00 0.00 N ATOM 855 CA ARG A 54 -7.402 2.033 -2.520 1.00 0.00 C ATOM 856 C ARG A 54 -7.515 1.254 -1.220 1.00 0.00 C ATOM 857 O ARG A 54 -7.442 0.024 -1.210 1.00 0.00 O ATOM 858 CB ARG A 54 -8.760 2.068 -3.222 1.00 0.00 C ATOM 859 CG ARG A 54 -8.733 2.766 -4.569 1.00 0.00 C ATOM 860 CD ARG A 54 -10.135 2.989 -5.105 1.00 0.00 C ATOM 861 NE ARG A 54 -10.935 1.763 -5.087 1.00 0.00 N ATOM 862 CZ ARG A 54 -11.908 1.497 -5.955 1.00 0.00 C ATOM 863 NH1 ARG A 54 -12.155 2.336 -6.953 1.00 0.00 N ATOM 864 NH2 ARG A 54 -12.617 0.385 -5.828 1.00 0.00 N ATOM 0 H ARG A 54 -6.751 0.863 -4.132 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.101 3.058 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.114 1.046 -3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.480 2.571 -2.576 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.222 3.724 -4.474 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.161 2.168 -5.279 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.633 3.754 -4.509 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.076 3.368 -6.125 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.734 1.071 -4.365 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -11.599 3.185 -7.055 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.901 2.132 -7.618 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -12.416 -0.264 -5.067 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -13.364 0.178 -6.491 1.00 0.00 H new ATOM 878 N LEU A 55 -7.691 1.977 -0.134 1.00 0.00 N ATOM 879 CA LEU A 55 -7.746 1.389 1.187 1.00 0.00 C ATOM 880 C LEU A 55 -9.047 1.747 1.892 1.00 0.00 C ATOM 881 O LEU A 55 -9.882 2.477 1.359 1.00 0.00 O ATOM 882 CB LEU A 55 -6.563 1.880 2.023 1.00 0.00 C ATOM 883 CG LEU A 55 -5.202 1.284 1.655 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.141 1.764 2.631 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.262 -0.237 1.643 1.00 0.00 C ATOM 0 H LEU A 55 -7.800 2.991 -0.143 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.697 0.306 1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.502 2.964 1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.765 1.659 3.071 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.938 1.621 0.652 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.177 1.334 2.360 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.077 2.851 2.593 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.407 1.451 3.641 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.283 -0.638 1.379 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.547 -0.598 2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.999 -0.566 0.910 1.00 0.00 H new ATOM 897 N GLN A 56 -9.209 1.216 3.093 1.00 0.00 N ATOM 898 CA GLN A 56 -10.348 1.540 3.935 1.00 0.00 C ATOM 899 C GLN A 56 -9.885 2.423 5.085 1.00 0.00 C ATOM 900 O GLN A 56 -8.683 2.645 5.254 1.00 0.00 O ATOM 901 CB GLN A 56 -10.974 0.263 4.496 1.00 0.00 C ATOM 902 CG GLN A 56 -11.378 -0.751 3.440 1.00 0.00 C ATOM 903 CD GLN A 56 -11.747 -2.091 4.046 1.00 0.00 C ATOM 904 OE1 GLN A 56 -11.218 -2.482 5.088 1.00 0.00 O ATOM 905 NE2 GLN A 56 -12.656 -2.801 3.400 1.00 0.00 N ATOM 0 H GLN A 56 -8.557 0.551 3.510 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.094 2.065 3.338 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.266 -0.205 5.180 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.854 0.530 5.082 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.225 -0.365 2.873 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -10.557 -0.886 2.735 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -13.069 -2.440 2.540 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -12.944 -3.710 3.761 1.00 0.00 H new ATOM 914 N ALA A 57 -10.827 2.902 5.882 1.00 0.00 N ATOM 915 CA ALA A 57 -10.500 3.723 7.042 1.00 0.00 C ATOM 916 C ALA A 57 -9.618 2.950 8.017 1.00 0.00 C ATOM 917 O ALA A 57 -8.579 3.442 8.458 1.00 0.00 O ATOM 918 CB ALA A 57 -11.771 4.197 7.732 1.00 0.00 C ATOM 0 H ALA A 57 -11.825 2.738 5.749 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.946 4.597 6.700 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.510 4.808 8.596 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.365 4.788 7.035 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.350 3.334 8.060 1.00 0.00 H new ATOM 924 N GLN A 58 -10.026 1.721 8.320 1.00 0.00 N ATOM 925 CA GLN A 58 -9.281 0.866 9.237 1.00 0.00 C ATOM 926 C GLN A 58 -7.917 0.499 8.658 1.00 0.00 C ATOM 927 O GLN A 58 -6.947 0.314 9.391 1.00 0.00 O ATOM 928 CB GLN A 58 -10.075 -0.404 9.534 1.00 0.00 C ATOM 929 CG GLN A 58 -11.430 -0.137 10.167 1.00 0.00 C ATOM 930 CD GLN A 58 -12.273 -1.388 10.286 1.00 0.00 C ATOM 931 OE1 GLN A 58 -12.153 -2.312 9.482 1.00 0.00 O ATOM 932 NE2 GLN A 58 -13.142 -1.420 11.280 1.00 0.00 N ATOM 0 H GLN A 58 -10.872 1.294 7.942 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.125 1.419 10.163 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -10.219 -0.958 8.607 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -9.491 -1.041 10.199 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -11.286 0.295 11.157 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -11.966 0.602 9.572 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.209 -0.632 11.924 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -13.746 -2.233 11.403 1.00 0.00 H new ATOM 941 N GLN A 59 -7.845 0.411 7.335 1.00 0.00 N ATOM 942 CA GLN A 59 -6.602 0.055 6.667 1.00 0.00 C ATOM 943 C GLN A 59 -5.592 1.190 6.783 1.00 0.00 C ATOM 944 O GLN A 59 -4.426 0.960 7.096 1.00 0.00 O ATOM 945 CB GLN A 59 -6.843 -0.279 5.194 1.00 0.00 C ATOM 946 CG GLN A 59 -7.799 -1.442 4.967 1.00 0.00 C ATOM 947 CD GLN A 59 -7.350 -2.730 5.634 1.00 0.00 C ATOM 948 OE1 GLN A 59 -6.157 -2.969 5.822 1.00 0.00 O ATOM 949 NE2 GLN A 59 -8.308 -3.573 5.986 1.00 0.00 N ATOM 0 H GLN A 59 -8.630 0.581 6.707 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.201 -0.831 7.159 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.238 0.605 4.692 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.887 -0.512 4.725 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -8.785 -1.171 5.344 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.903 -1.613 3.896 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -9.285 -3.336 5.812 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.069 -4.459 6.431 1.00 0.00 H new ATOM 958 N TYR A 60 -6.048 2.417 6.557 1.00 0.00 N ATOM 959 CA TYR A 60 -5.174 3.583 6.644 1.00 0.00 C ATOM 960 C TYR A 60 -4.812 3.868 8.103 1.00 0.00 C ATOM 961 O TYR A 60 -3.830 4.549 8.395 1.00 0.00 O ATOM 962 CB TYR A 60 -5.844 4.805 6.006 1.00 0.00 C ATOM 963 CG TYR A 60 -4.911 5.983 5.822 1.00 0.00 C ATOM 964 CD1 TYR A 60 -3.955 5.983 4.814 1.00 0.00 C ATOM 965 CD2 TYR A 60 -4.979 7.089 6.661 1.00 0.00 C ATOM 966 CE1 TYR A 60 -3.094 7.051 4.645 1.00 0.00 C ATOM 967 CE2 TYR A 60 -4.120 8.161 6.500 1.00 0.00 C ATOM 968 CZ TYR A 60 -3.181 8.137 5.490 1.00 0.00 C ATOM 969 OH TYR A 60 -2.320 9.201 5.328 1.00 0.00 O ATOM 0 H TYR A 60 -7.015 2.631 6.313 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.256 3.371 6.095 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.251 4.520 5.036 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.685 5.113 6.627 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.883 5.134 4.151 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -5.715 7.112 7.451 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.357 7.035 3.855 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.184 9.012 7.162 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.514 9.884 6.003 1.00 0.00 H new ATOM 979 N HIS A 61 -5.617 3.331 9.013 1.00 0.00 N ATOM 980 CA HIS A 61 -5.344 3.429 10.443 1.00 0.00 C ATOM 981 C HIS A 61 -4.132 2.568 10.810 1.00 0.00 C ATOM 982 O HIS A 61 -3.480 2.791 11.832 1.00 0.00 O ATOM 983 CB HIS A 61 -6.584 3.003 11.243 1.00 0.00 C ATOM 984 CG HIS A 61 -6.385 2.970 12.731 1.00 0.00 C ATOM 985 ND1 HIS A 61 -6.754 1.897 13.511 1.00 0.00 N ATOM 986 CD2 HIS A 61 -5.851 3.881 13.579 1.00 0.00 C ATOM 987 CE1 HIS A 61 -6.454 2.146 14.771 1.00 0.00 C ATOM 988 NE2 HIS A 61 -5.904 3.344 14.841 1.00 0.00 N ATOM 0 H HIS A 61 -6.470 2.820 8.784 1.00 0.00 H new ATOM 0 HA HIS A 61 -5.112 4.464 10.694 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -7.401 3.687 11.014 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -6.894 2.013 10.909 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.457 4.850 13.312 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.629 1.482 15.605 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -5.573 3.796 15.693 1.00 0.00 H new ATOM 997 N ALA A 62 -3.839 1.586 9.968 1.00 0.00 N ATOM 998 CA ALA A 62 -2.685 0.724 10.172 1.00 0.00 C ATOM 999 C ALA A 62 -1.532 1.150 9.268 1.00 0.00 C ATOM 1000 O ALA A 62 -0.373 1.151 9.680 1.00 0.00 O ATOM 1001 CB ALA A 62 -3.055 -0.729 9.914 1.00 0.00 C ATOM 0 H ALA A 62 -4.387 1.367 9.136 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.362 0.820 11.209 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.181 -1.361 10.071 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.848 -1.030 10.599 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.402 -0.839 8.887 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.863 1.511 8.032 1.00 0.00 N ATOM 1008 CA LEU A 63 -0.870 1.960 7.063 1.00 0.00 C ATOM 1009 C LEU A 63 -0.262 3.294 7.475 1.00 0.00 C ATOM 1010 O LEU A 63 -0.838 4.357 7.237 1.00 0.00 O ATOM 1011 CB LEU A 63 -1.491 2.078 5.666 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.319 0.856 4.757 1.00 0.00 C ATOM 1013 CD1 LEU A 63 0.153 0.618 4.467 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -1.948 -0.383 5.379 1.00 0.00 C ATOM 0 H LEU A 63 -2.819 1.501 7.676 1.00 0.00 H new ATOM 0 HA LEU A 63 -0.076 1.214 7.035 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -2.557 2.278 5.778 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -1.055 2.943 5.167 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.833 1.057 3.817 1.00 0.00 H new ATOM 0 HD11 LEU A 63 0.260 -0.253 3.820 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.572 1.493 3.970 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.684 0.443 5.402 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -1.811 -1.234 4.712 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.471 -0.591 6.337 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -3.013 -0.211 5.534 1.00 0.00 H new ATOM 1026 N THR A 64 0.899 3.231 8.103 1.00 0.00 N ATOM 1027 CA THR A 64 1.596 4.426 8.535 1.00 0.00 C ATOM 1028 C THR A 64 2.510 4.939 7.427 1.00 0.00 C ATOM 1029 O THR A 64 3.369 4.213 6.927 1.00 0.00 O ATOM 1030 CB THR A 64 2.419 4.157 9.809 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.570 3.611 10.829 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.068 5.436 10.321 1.00 0.00 C ATOM 0 H THR A 64 1.380 2.359 8.325 1.00 0.00 H new ATOM 0 HA THR A 64 0.848 5.186 8.761 1.00 0.00 H new ATOM 0 HB THR A 64 3.206 3.444 9.562 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.098 3.440 11.637 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.643 5.217 11.221 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.731 5.839 9.556 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.295 6.168 10.553 1.00 0.00 H new ATOM 1040 N VAL A 65 2.302 6.187 7.031 1.00 0.00 N ATOM 1041 CA VAL A 65 3.113 6.806 5.995 1.00 0.00 C ATOM 1042 C VAL A 65 4.583 6.851 6.401 1.00 0.00 C ATOM 1043 O VAL A 65 4.926 7.291 7.499 1.00 0.00 O ATOM 1044 CB VAL A 65 2.605 8.226 5.669 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.581 8.973 4.772 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.242 8.140 5.009 1.00 0.00 C ATOM 0 H VAL A 65 1.575 6.792 7.414 1.00 0.00 H new ATOM 0 HA VAL A 65 3.024 6.193 5.098 1.00 0.00 H new ATOM 0 HB VAL A 65 2.522 8.784 6.602 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.192 9.969 4.562 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.545 9.058 5.274 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.706 8.428 3.837 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.885 9.144 4.780 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.320 7.563 4.087 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.541 7.651 5.685 1.00 0.00 H new ATOM 1056 N GLY A 66 5.437 6.371 5.510 1.00 0.00 N ATOM 1057 CA GLY A 66 6.857 6.333 5.779 1.00 0.00 C ATOM 1058 C GLY A 66 7.314 4.966 6.237 1.00 0.00 C ATOM 1059 O GLY A 66 8.505 4.649 6.181 1.00 0.00 O ATOM 0 H GLY A 66 5.167 6.004 4.597 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.403 6.614 4.879 1.00 0.00 H new ATOM 0 HA3 GLY A 66 7.100 7.071 6.543 1.00 0.00 H new ATOM 1063 N ASP A 67 6.376 4.141 6.683 1.00 0.00 N ATOM 1064 CA ASP A 67 6.733 2.813 7.163 1.00 0.00 C ATOM 1065 C ASP A 67 6.986 1.880 5.993 1.00 0.00 C ATOM 1066 O ASP A 67 6.056 1.333 5.400 1.00 0.00 O ATOM 1067 CB ASP A 67 5.657 2.230 8.084 1.00 0.00 C ATOM 1068 CG ASP A 67 6.096 0.909 8.699 1.00 0.00 C ATOM 1069 OD1 ASP A 67 7.133 0.898 9.400 1.00 0.00 O ATOM 1070 OD2 ASP A 67 5.412 -0.113 8.489 1.00 0.00 O ATOM 0 H ASP A 67 5.381 4.362 6.723 1.00 0.00 H new ATOM 0 HA ASP A 67 7.648 2.911 7.748 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.432 2.943 8.877 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.737 2.080 7.519 1.00 0.00 H new ATOM 1075 N GLN A 68 8.250 1.765 5.617 1.00 0.00 N ATOM 1076 CA GLN A 68 8.656 0.819 4.590 1.00 0.00 C ATOM 1077 C GLN A 68 8.412 -0.600 5.087 1.00 0.00 C ATOM 1078 O GLN A 68 8.856 -0.964 6.177 1.00 0.00 O ATOM 1079 CB GLN A 68 10.135 1.005 4.238 1.00 0.00 C ATOM 1080 CG GLN A 68 10.513 2.447 3.934 1.00 0.00 C ATOM 1081 CD GLN A 68 11.964 2.602 3.515 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.828 1.816 3.904 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.242 3.628 2.728 1.00 0.00 N ATOM 0 H GLN A 68 9.014 2.316 6.009 1.00 0.00 H new ATOM 0 HA GLN A 68 8.067 0.998 3.691 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.745 0.645 5.067 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.375 0.386 3.374 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.869 2.827 3.141 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.327 3.060 4.816 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.497 4.257 2.427 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.201 3.790 2.422 1.00 0.00 H new ATOM 1092 N GLY A 69 7.725 -1.400 4.293 1.00 0.00 N ATOM 1093 CA GLY A 69 7.359 -2.726 4.738 1.00 0.00 C ATOM 1094 C GLY A 69 6.993 -3.643 3.596 1.00 0.00 C ATOM 1095 O GLY A 69 6.954 -3.219 2.439 1.00 0.00 O ATOM 0 H GLY A 69 7.415 -1.158 3.352 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.189 -3.160 5.295 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.516 -2.654 5.426 1.00 0.00 H new ATOM 1099 N THR A 70 6.718 -4.892 3.924 1.00 0.00 N ATOM 1100 CA THR A 70 6.512 -5.928 2.930 1.00 0.00 C ATOM 1101 C THR A 70 5.130 -5.830 2.292 1.00 0.00 C ATOM 1102 O THR A 70 4.120 -5.679 2.981 1.00 0.00 O ATOM 1103 CB THR A 70 6.678 -7.315 3.572 1.00 0.00 C ATOM 1104 OG1 THR A 70 7.793 -7.295 4.473 1.00 0.00 O ATOM 1105 CG2 THR A 70 6.899 -8.384 2.513 1.00 0.00 C ATOM 0 H THR A 70 6.631 -5.216 4.887 1.00 0.00 H new ATOM 0 HA THR A 70 7.260 -5.787 2.150 1.00 0.00 H new ATOM 0 HB THR A 70 5.764 -7.554 4.116 1.00 0.00 H new ATOM 0 HG1 THR A 70 7.898 -8.179 4.884 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.013 -9.355 2.995 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.042 -8.412 1.840 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.800 -8.153 1.945 1.00 0.00 H new ATOM 1113 N LEU A 71 5.090 -5.922 0.974 1.00 0.00 N ATOM 1114 CA LEU A 71 3.836 -5.908 0.249 1.00 0.00 C ATOM 1115 C LEU A 71 3.646 -7.227 -0.489 1.00 0.00 C ATOM 1116 O LEU A 71 4.463 -7.605 -1.328 1.00 0.00 O ATOM 1117 CB LEU A 71 3.802 -4.736 -0.738 1.00 0.00 C ATOM 1118 CG LEU A 71 2.499 -4.584 -1.526 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.329 -4.361 -0.583 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.609 -3.436 -2.520 1.00 0.00 C ATOM 0 H LEU A 71 5.917 -6.008 0.384 1.00 0.00 H new ATOM 0 HA LEU A 71 3.021 -5.782 0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.984 -3.813 -0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.623 -4.853 -1.445 1.00 0.00 H new ATOM 0 HG LEU A 71 2.322 -5.505 -2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.411 -4.255 -1.161 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.237 -5.213 0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.498 -3.455 -0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.674 -3.342 -3.072 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.809 -2.508 -1.984 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.423 -3.635 -3.217 1.00 0.00 H new ATOM 1132 N SER A 72 2.580 -7.929 -0.144 1.00 0.00 N ATOM 1133 CA SER A 72 2.237 -9.188 -0.782 1.00 0.00 C ATOM 1134 C SER A 72 1.169 -8.948 -1.844 1.00 0.00 C ATOM 1135 O SER A 72 0.020 -8.624 -1.525 1.00 0.00 O ATOM 1136 CB SER A 72 1.732 -10.174 0.273 1.00 0.00 C ATOM 1137 OG SER A 72 2.687 -10.342 1.310 1.00 0.00 O ATOM 0 H SER A 72 1.928 -7.642 0.586 1.00 0.00 H new ATOM 0 HA SER A 72 3.120 -9.610 -1.263 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.793 -9.813 0.693 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.523 -11.137 -0.194 1.00 0.00 H new ATOM 0 HG SER A 72 2.244 -10.701 2.107 1.00 0.00 H new ATOM 1143 N TYR A 73 1.554 -9.070 -3.104 1.00 0.00 N ATOM 1144 CA TYR A 73 0.627 -8.855 -4.204 1.00 0.00 C ATOM 1145 C TYR A 73 0.864 -9.871 -5.314 1.00 0.00 C ATOM 1146 O TYR A 73 1.957 -10.427 -5.441 1.00 0.00 O ATOM 1147 CB TYR A 73 0.752 -7.422 -4.748 1.00 0.00 C ATOM 1148 CG TYR A 73 2.138 -7.049 -5.241 1.00 0.00 C ATOM 1149 CD1 TYR A 73 3.149 -6.715 -4.345 1.00 0.00 C ATOM 1150 CD2 TYR A 73 2.433 -7.020 -6.599 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.411 -6.371 -4.788 1.00 0.00 C ATOM 1152 CE2 TYR A 73 3.693 -6.677 -7.047 1.00 0.00 C ATOM 1153 CZ TYR A 73 4.677 -6.352 -6.139 1.00 0.00 C ATOM 1154 OH TYR A 73 5.934 -6.012 -6.585 1.00 0.00 O ATOM 0 H TYR A 73 2.501 -9.317 -3.391 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.386 -8.991 -3.826 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.044 -7.296 -5.567 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.460 -6.724 -3.964 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.943 -6.725 -3.285 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.664 -7.270 -7.315 1.00 0.00 H new ATOM 0 HE1 TYR A 73 5.185 -6.118 -4.079 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.907 -6.663 -8.106 1.00 0.00 H new ATOM 0 HH TYR A 73 5.955 -6.049 -7.564 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.172 -10.125 -6.096 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.078 -11.039 -7.223 1.00 0.00 C ATOM 1166 C LYS A 74 -0.537 -10.336 -8.491 1.00 0.00 C ATOM 1167 O LYS A 74 -1.735 -10.268 -8.777 1.00 0.00 O ATOM 1168 CB LYS A 74 -0.921 -12.293 -6.987 1.00 0.00 C ATOM 1169 CG LYS A 74 -0.500 -13.101 -5.772 1.00 0.00 C ATOM 1170 CD LYS A 74 -1.241 -14.424 -5.710 1.00 0.00 C ATOM 1171 CE LYS A 74 -0.764 -15.279 -4.548 1.00 0.00 C ATOM 1172 NZ LYS A 74 -1.310 -16.659 -4.620 1.00 0.00 N ATOM 0 H LYS A 74 -1.094 -9.708 -5.970 1.00 0.00 H new ATOM 0 HA LYS A 74 0.962 -11.346 -7.331 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -1.965 -12.000 -6.872 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -0.864 -12.928 -7.871 1.00 0.00 H new ATOM 0 HG2 LYS A 74 0.574 -13.284 -5.808 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.696 -12.528 -4.865 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -2.310 -14.238 -5.611 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -1.097 -14.966 -6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 74 0.325 -15.318 -4.548 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.066 -14.817 -3.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -0.963 -17.212 -3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -2.349 -16.623 -4.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -1.001 -17.109 -5.505 1.00 0.00 H new ATOM 1186 N GLY A 75 0.413 -9.800 -9.239 1.00 0.00 N ATOM 1187 CA GLY A 75 0.071 -9.010 -10.399 1.00 0.00 C ATOM 1188 C GLY A 75 -0.597 -7.711 -10.002 1.00 0.00 C ATOM 1189 O GLY A 75 0.025 -6.856 -9.371 1.00 0.00 O ATOM 0 H GLY A 75 1.413 -9.898 -9.063 1.00 0.00 H new ATOM 0 HA2 GLY A 75 0.972 -8.797 -10.975 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.594 -9.580 -11.047 1.00 0.00 H new ATOM 1193 N THR A 76 -1.861 -7.564 -10.359 1.00 0.00 N ATOM 1194 CA THR A 76 -2.633 -6.398 -9.975 1.00 0.00 C ATOM 1195 C THR A 76 -3.454 -6.680 -8.719 1.00 0.00 C ATOM 1196 O THR A 76 -4.084 -5.784 -8.157 1.00 0.00 O ATOM 1197 CB THR A 76 -3.568 -5.965 -11.116 1.00 0.00 C ATOM 1198 OG1 THR A 76 -4.230 -7.116 -11.661 1.00 0.00 O ATOM 1199 CG2 THR A 76 -2.796 -5.248 -12.213 1.00 0.00 C ATOM 0 H THR A 76 -2.376 -8.244 -10.918 1.00 0.00 H new ATOM 0 HA THR A 76 -1.932 -5.590 -9.764 1.00 0.00 H new ATOM 0 HB THR A 76 -4.307 -5.274 -10.711 1.00 0.00 H new ATOM 0 HG1 THR A 76 -4.827 -6.837 -12.387 1.00 0.00 H new ATOM 0 HG21 THR A 76 -3.482 -4.953 -13.007 1.00 0.00 H new ATOM 0 HG22 THR A 76 -2.316 -4.361 -11.800 1.00 0.00 H new ATOM 0 HG23 THR A 76 -2.036 -5.916 -12.619 1.00 0.00 H new ATOM 1207 N ARG A 77 -3.433 -7.932 -8.277 1.00 0.00 N ATOM 1208 CA ARG A 77 -4.192 -8.342 -7.105 1.00 0.00 C ATOM 1209 C ARG A 77 -3.466 -7.957 -5.821 1.00 0.00 C ATOM 1210 O ARG A 77 -2.439 -8.544 -5.471 1.00 0.00 O ATOM 1211 CB ARG A 77 -4.450 -9.854 -7.127 1.00 0.00 C ATOM 1212 CG ARG A 77 -4.971 -10.404 -5.806 1.00 0.00 C ATOM 1213 CD ARG A 77 -5.099 -11.918 -5.834 1.00 0.00 C ATOM 1214 NE ARG A 77 -6.341 -12.362 -6.464 1.00 0.00 N ATOM 1215 CZ ARG A 77 -6.465 -13.501 -7.147 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -5.400 -14.248 -7.407 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -7.654 -13.885 -7.588 1.00 0.00 N ATOM 0 H ARG A 77 -2.897 -8.681 -8.715 1.00 0.00 H new ATOM 0 HA ARG A 77 -5.149 -7.821 -7.131 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -5.170 -10.080 -7.914 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -3.524 -10.368 -7.385 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -4.298 -10.111 -5.000 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -5.943 -9.961 -5.586 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -4.251 -12.341 -6.372 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -5.054 -12.302 -4.815 1.00 0.00 H new ATOM 0 HE ARG A 77 -7.163 -11.764 -6.376 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -4.479 -13.953 -7.084 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -5.502 -15.118 -7.930 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -8.476 -13.309 -7.405 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -7.747 -14.756 -8.110 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.997 -6.956 -5.138 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.502 -6.573 -3.826 1.00 0.00 C ATOM 1233 C PHE A 78 -3.934 -7.620 -2.803 1.00 0.00 C ATOM 1234 O PHE A 78 -5.127 -7.798 -2.562 1.00 0.00 O ATOM 1235 CB PHE A 78 -4.048 -5.191 -3.444 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.637 -4.716 -2.075 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.414 -4.096 -1.880 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.481 -4.882 -0.987 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -2.040 -3.651 -0.626 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -4.111 -4.440 0.269 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.888 -3.824 0.450 1.00 0.00 C ATOM 0 H PHE A 78 -4.777 -6.390 -5.474 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.414 -6.519 -3.845 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.712 -4.464 -4.183 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.137 -5.217 -3.494 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.745 -3.959 -2.717 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.439 -5.362 -1.123 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -1.084 -3.168 -0.488 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.777 -4.576 1.108 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.596 -3.479 1.431 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.971 -8.328 -2.233 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.279 -9.368 -1.263 1.00 0.00 C ATOM 1253 C VAL A 79 -3.210 -8.817 0.156 1.00 0.00 C ATOM 1254 O VAL A 79 -4.126 -9.018 0.952 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.330 -10.578 -1.405 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.681 -11.667 -0.401 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.376 -11.123 -2.825 1.00 0.00 C ATOM 0 H VAL A 79 -1.977 -8.203 -2.423 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.294 -9.709 -1.464 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.315 -10.242 -1.194 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -1.998 -12.508 -0.522 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -2.593 -11.271 0.611 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.704 -12.003 -0.572 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.702 -11.975 -2.910 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.392 -11.439 -3.061 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.067 -10.345 -3.523 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.129 -8.115 0.471 1.00 0.00 N ATOM 1268 CA GLY A 80 -2.009 -7.512 1.782 1.00 0.00 C ATOM 1269 C GLY A 80 -0.651 -6.888 2.029 1.00 0.00 C ATOM 1270 O GLY A 80 0.363 -7.353 1.505 1.00 0.00 O ATOM 0 H GLY A 80 -1.339 -7.954 -0.154 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.779 -6.749 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.197 -8.270 2.542 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.639 -5.825 2.819 1.00 0.00 N ATOM 1275 CA PHE A 81 0.597 -5.177 3.229 1.00 0.00 C ATOM 1276 C PHE A 81 0.940 -5.610 4.647 1.00 0.00 C ATOM 1277 O PHE A 81 0.095 -5.545 5.540 1.00 0.00 O ATOM 1278 CB PHE A 81 0.446 -3.653 3.157 1.00 0.00 C ATOM 1279 CG PHE A 81 1.692 -2.891 3.520 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.648 -2.603 2.559 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.903 -2.456 4.820 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.789 -1.898 2.888 1.00 0.00 C ATOM 1283 CE2 PHE A 81 3.043 -1.751 5.153 1.00 0.00 C ATOM 1284 CZ PHE A 81 3.987 -1.471 4.186 1.00 0.00 C ATOM 0 H PHE A 81 -1.482 -5.389 3.192 1.00 0.00 H new ATOM 0 HA PHE A 81 1.403 -5.471 2.557 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.146 -3.376 2.146 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.360 -3.347 3.824 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.499 -2.934 1.542 1.00 0.00 H new ATOM 0 HD2 PHE A 81 1.167 -2.671 5.581 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.527 -1.681 2.130 1.00 0.00 H new ATOM 0 HE2 PHE A 81 3.196 -1.419 6.169 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.879 -0.919 4.444 1.00 0.00 H new ATOM 1294 N VAL A 82 2.167 -6.060 4.853 1.00 0.00 N ATOM 1295 CA VAL A 82 2.572 -6.581 6.148 1.00 0.00 C ATOM 1296 C VAL A 82 3.832 -5.882 6.646 1.00 0.00 C ATOM 1297 O VAL A 82 4.900 -5.998 6.044 1.00 0.00 O ATOM 1298 CB VAL A 82 2.826 -8.106 6.096 1.00 0.00 C ATOM 1299 CG1 VAL A 82 3.117 -8.648 7.488 1.00 0.00 C ATOM 1300 CG2 VAL A 82 1.644 -8.836 5.475 1.00 0.00 C ATOM 0 H VAL A 82 2.898 -6.075 4.142 1.00 0.00 H new ATOM 0 HA VAL A 82 1.751 -6.386 6.838 1.00 0.00 H new ATOM 0 HB VAL A 82 3.699 -8.281 5.467 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.293 -9.722 7.431 1.00 0.00 H new ATOM 0 HG12 VAL A 82 4.002 -8.156 7.892 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.265 -8.454 8.139 1.00 0.00 H new ATOM 0 HG21 VAL A 82 1.849 -9.906 5.451 1.00 0.00 H new ATOM 0 HG22 VAL A 82 0.749 -8.651 6.070 1.00 0.00 H new ATOM 0 HG23 VAL A 82 1.486 -8.474 4.459 1.00 0.00 H new ATOM 1310 N SER A 83 3.695 -5.142 7.732 1.00 0.00 N ATOM 1311 CA SER A 83 4.837 -4.513 8.370 1.00 0.00 C ATOM 1312 C SER A 83 5.528 -5.537 9.269 1.00 0.00 C ATOM 1313 O SER A 83 4.872 -6.425 9.820 1.00 0.00 O ATOM 1314 CB SER A 83 4.379 -3.291 9.179 1.00 0.00 C ATOM 1315 OG SER A 83 5.479 -2.511 9.613 1.00 0.00 O ATOM 0 H SER A 83 2.802 -4.962 8.191 1.00 0.00 H new ATOM 0 HA SER A 83 5.544 -4.169 7.615 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.716 -2.678 8.569 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.803 -3.621 10.043 1.00 0.00 H new ATOM 0 HG SER A 83 5.307 -1.566 9.417 1.00 0.00 H new