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 6 GLN : amide:sc= 0.169 X(o=-0.2,f=-0.3) USER MOD Set 1.2: A 72 SER OG : rot 160:sc= -0.368 USER MOD Set 2.1: A 5 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Set 2.2: A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.103) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 12 SER OG : rot 162:sc= 0.912 USER MOD Single : A 13 ASN : amide:sc= 0.767 K(o=0.77,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= -0.0563 (180deg=-0.353) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= 0.896 (180deg=0.499) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -121:sc= 0.284 USER MOD Single : A 43 LYS NZ :NH3+ -106:sc= 0.491 (180deg=-0.342) USER MOD Single : A 46 ASN : amide:sc= -0.0463 X(o=-0.046,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 166:sc= -0.0241 (180deg=-0.252) USER MOD Single : A 52 THR OG1 : rot -120:sc= 0.427 USER MOD Single : A 56 GLN : amide:sc= -0.745 X(o=-0.75,f=-0.69) USER MOD Single : A 58 GLN : amide:sc= -0.845 K(o=-0.85,f=0) USER MOD Single : A 59 GLN : amide:sc= 0.567 K(o=0.57,f=-5.4!) USER MOD Single : A 60 TYR OH : rot 180:sc= -0.949 USER MOD Single : A 61 HIS : no HD1:sc= -0.0139 X(o=-0.014,f=-0.015) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.89) 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 USER MOD Single : A 83 SER OG : rot -7:sc= 0.878 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.955 -11.546 -5.052 1.00 0.00 N ATOM 64 CA GLN A 5 5.291 -10.994 -4.945 1.00 0.00 C ATOM 65 C GLN A 5 5.435 -10.217 -3.648 1.00 0.00 C ATOM 66 O GLN A 5 4.601 -9.369 -3.325 1.00 0.00 O ATOM 67 CB GLN A 5 5.599 -10.105 -6.150 1.00 0.00 C ATOM 68 CG GLN A 5 5.508 -10.846 -7.477 1.00 0.00 C ATOM 69 CD GLN A 5 5.884 -9.984 -8.666 1.00 0.00 C ATOM 70 OE1 GLN A 5 5.705 -8.767 -8.651 1.00 0.00 O ATOM 71 NE2 GLN A 5 6.400 -10.611 -9.712 1.00 0.00 N ATOM 0 HA GLN A 5 6.010 -11.813 -4.936 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.905 -9.265 -6.161 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.601 -9.689 -6.041 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.163 -11.717 -7.446 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.491 -11.216 -7.611 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.533 -11.622 -9.686 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.664 -10.083 -10.544 1.00 0.00 H new ATOM 80 N GLN A 6 6.478 -10.533 -2.896 1.00 0.00 N ATOM 81 CA GLN A 6 6.737 -9.879 -1.627 1.00 0.00 C ATOM 82 C GLN A 6 8.049 -9.118 -1.688 1.00 0.00 C ATOM 83 O GLN A 6 9.127 -9.717 -1.732 1.00 0.00 O ATOM 84 CB GLN A 6 6.785 -10.900 -0.489 1.00 0.00 C ATOM 85 CG GLN A 6 5.468 -11.616 -0.249 1.00 0.00 C ATOM 86 CD GLN A 6 5.527 -12.556 0.939 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.575 -13.118 1.252 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.406 -12.710 1.623 1.00 0.00 N ATOM 0 H GLN A 6 7.163 -11.245 -3.148 1.00 0.00 H new ATOM 0 HA GLN A 6 5.924 -9.180 -1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.554 -11.640 -0.710 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.084 -10.393 0.428 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.682 -10.879 -0.086 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.197 -12.180 -1.141 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.558 -12.225 1.329 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.389 -13.314 2.445 1.00 0.00 H new ATOM 97 N LYS A 7 7.954 -7.800 -1.699 1.00 0.00 N ATOM 98 CA LYS A 7 9.131 -6.953 -1.751 1.00 0.00 C ATOM 99 C LYS A 7 8.990 -5.829 -0.733 1.00 0.00 C ATOM 100 O LYS A 7 7.898 -5.587 -0.218 1.00 0.00 O ATOM 101 CB LYS A 7 9.307 -6.373 -3.158 1.00 0.00 C ATOM 102 CG LYS A 7 10.757 -6.106 -3.532 1.00 0.00 C ATOM 103 CD LYS A 7 10.864 -5.323 -4.831 1.00 0.00 C ATOM 104 CE LYS A 7 12.284 -5.323 -5.380 1.00 0.00 C ATOM 105 NZ LYS A 7 13.287 -4.921 -4.359 1.00 0.00 N ATOM 0 H LYS A 7 7.070 -7.292 -1.672 1.00 0.00 H new ATOM 0 HA LYS A 7 10.012 -7.548 -1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.875 -7.063 -3.883 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.745 -5.442 -3.231 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.244 -5.551 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.288 -7.053 -3.632 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.189 -5.753 -5.571 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.540 -4.296 -4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.527 -6.319 -5.751 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.342 -4.643 -6.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.204 -4.756 -4.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.973 -4.048 -3.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.386 -5.678 -3.653 1.00 0.00 H new ATOM 119 N GLN A 8 10.093 -5.155 -0.438 1.00 0.00 N ATOM 120 CA GLN A 8 10.078 -4.045 0.504 1.00 0.00 C ATOM 121 C GLN A 8 9.749 -2.748 -0.223 1.00 0.00 C ATOM 122 O GLN A 8 10.495 -2.313 -1.100 1.00 0.00 O ATOM 123 CB GLN A 8 11.432 -3.920 1.205 1.00 0.00 C ATOM 124 CG GLN A 8 11.891 -5.201 1.879 1.00 0.00 C ATOM 125 CD GLN A 8 13.232 -5.050 2.569 1.00 0.00 C ATOM 126 OE1 GLN A 8 14.066 -4.246 2.163 1.00 0.00 O ATOM 127 NE2 GLN A 8 13.452 -5.827 3.617 1.00 0.00 N ATOM 0 H GLN A 8 11.009 -5.358 -0.837 1.00 0.00 H new ATOM 0 HA GLN A 8 9.312 -4.238 1.255 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.182 -3.615 0.475 1.00 0.00 H new ATOM 0 HB3 GLN A 8 11.373 -3.128 1.952 1.00 0.00 H new ATOM 0 HG2 GLN A 8 11.144 -5.510 2.610 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.957 -5.995 1.135 1.00 0.00 H new ATOM 0 HE21 GLN A 8 12.734 -6.483 3.925 1.00 0.00 H new ATOM 0 HE22 GLN A 8 14.339 -5.770 4.117 1.00 0.00 H new ATOM 136 N VAL A 9 8.630 -2.139 0.127 1.00 0.00 N ATOM 137 CA VAL A 9 8.211 -0.898 -0.507 1.00 0.00 C ATOM 138 C VAL A 9 7.980 0.186 0.532 1.00 0.00 C ATOM 139 O VAL A 9 7.887 -0.092 1.729 1.00 0.00 O ATOM 140 CB VAL A 9 6.925 -1.075 -1.343 1.00 0.00 C ATOM 141 CG1 VAL A 9 7.143 -2.069 -2.474 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.766 -1.507 -0.461 1.00 0.00 C ATOM 0 H VAL A 9 7.994 -2.482 0.847 1.00 0.00 H new ATOM 0 HA VAL A 9 9.019 -0.604 -1.177 1.00 0.00 H new ATOM 0 HB VAL A 9 6.675 -0.111 -1.786 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.222 -2.175 -3.047 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.938 -1.708 -3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.426 -3.036 -2.059 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.870 -1.626 -1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 9 6.007 -2.456 0.018 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.588 -0.750 0.303 1.00 0.00 H new ATOM 152 N VAL A 10 7.905 1.418 0.067 1.00 0.00 N ATOM 153 CA VAL A 10 7.632 2.549 0.934 1.00 0.00 C ATOM 154 C VAL A 10 6.214 3.054 0.717 1.00 0.00 C ATOM 155 O VAL A 10 5.845 3.398 -0.404 1.00 0.00 O ATOM 156 CB VAL A 10 8.597 3.719 0.657 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.429 4.819 1.697 1.00 0.00 C ATOM 158 CG2 VAL A 10 10.038 3.240 0.606 1.00 0.00 C ATOM 0 H VAL A 10 8.030 1.663 -0.915 1.00 0.00 H new ATOM 0 HA VAL A 10 7.764 2.202 1.959 1.00 0.00 H new ATOM 0 HB VAL A 10 8.347 4.134 -0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.120 5.633 1.480 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.406 5.194 1.668 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.640 4.418 2.688 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.696 4.086 0.409 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.305 2.787 1.561 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.148 2.502 -0.189 1.00 0.00 H new ATOM 168 N VAL A 11 5.416 3.085 1.772 1.00 0.00 N ATOM 169 CA VAL A 11 4.123 3.745 1.703 1.00 0.00 C ATOM 170 C VAL A 11 4.353 5.251 1.727 1.00 0.00 C ATOM 171 O VAL A 11 4.557 5.837 2.788 1.00 0.00 O ATOM 172 CB VAL A 11 3.200 3.339 2.870 1.00 0.00 C ATOM 173 CG1 VAL A 11 1.807 3.921 2.687 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.138 1.825 2.997 1.00 0.00 C ATOM 0 H VAL A 11 5.637 2.666 2.676 1.00 0.00 H new ATOM 0 HA VAL A 11 3.626 3.440 0.782 1.00 0.00 H new ATOM 0 HB VAL A 11 3.616 3.745 3.792 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.175 3.621 3.522 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.869 5.009 2.651 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.378 3.551 1.756 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.482 1.556 3.825 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.749 1.398 2.073 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.138 1.434 3.184 1.00 0.00 H new ATOM 184 N SER A 12 4.355 5.860 0.552 1.00 0.00 N ATOM 185 CA SER A 12 4.798 7.238 0.404 1.00 0.00 C ATOM 186 C SER A 12 3.740 8.241 0.850 1.00 0.00 C ATOM 187 O SER A 12 4.005 9.091 1.703 1.00 0.00 O ATOM 188 CB SER A 12 5.209 7.487 -1.050 1.00 0.00 C ATOM 189 OG SER A 12 4.251 6.950 -1.946 1.00 0.00 O ATOM 0 H SER A 12 4.053 5.420 -0.317 1.00 0.00 H new ATOM 0 HA SER A 12 5.657 7.387 1.058 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.315 8.558 -1.224 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.183 7.035 -1.239 1.00 0.00 H new ATOM 0 HG SER A 12 4.372 7.350 -2.832 1.00 0.00 H new ATOM 195 N ASN A 13 2.548 8.151 0.278 1.00 0.00 N ATOM 196 CA ASN A 13 1.499 9.114 0.578 1.00 0.00 C ATOM 197 C ASN A 13 0.123 8.552 0.274 1.00 0.00 C ATOM 198 O ASN A 13 -0.011 7.499 -0.352 1.00 0.00 O ATOM 199 CB ASN A 13 1.705 10.406 -0.224 1.00 0.00 C ATOM 200 CG ASN A 13 1.645 10.190 -1.729 1.00 0.00 C ATOM 201 OD1 ASN A 13 2.656 9.903 -2.366 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.464 10.342 -2.312 1.00 0.00 N ATOM 0 H ASN A 13 2.285 7.427 -0.391 1.00 0.00 H new ATOM 0 HA ASN A 13 1.559 9.332 1.644 1.00 0.00 H new ATOM 0 HB2 ASN A 13 0.943 11.131 0.064 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.671 10.838 0.037 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.374 10.220 -3.321 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.354 10.580 -1.752 1.00 0.00 H new ATOM 209 N LYS A 14 -0.894 9.270 0.726 1.00 0.00 N ATOM 210 CA LYS A 14 -2.270 8.938 0.413 1.00 0.00 C ATOM 211 C LYS A 14 -2.664 9.599 -0.903 1.00 0.00 C ATOM 212 O LYS A 14 -2.185 10.688 -1.229 1.00 0.00 O ATOM 213 CB LYS A 14 -3.204 9.410 1.534 1.00 0.00 C ATOM 214 CG LYS A 14 -4.655 8.993 1.339 1.00 0.00 C ATOM 215 CD LYS A 14 -5.550 9.502 2.458 1.00 0.00 C ATOM 216 CE LYS A 14 -5.701 11.015 2.417 1.00 0.00 C ATOM 217 NZ LYS A 14 -6.335 11.477 1.153 1.00 0.00 N ATOM 0 H LYS A 14 -0.787 10.094 1.317 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.361 7.856 0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.846 9.013 2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.154 10.497 1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.016 9.374 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.716 7.906 1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.532 9.036 2.378 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.134 9.204 3.420 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.302 11.343 3.265 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.721 11.480 2.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.696 12.444 1.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.631 11.467 0.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.122 10.843 0.908 1.00 0.00 H new ATOM 231 N ARG A 15 -3.524 8.941 -1.654 1.00 0.00 N ATOM 232 CA ARG A 15 -4.011 9.473 -2.915 1.00 0.00 C ATOM 233 C ARG A 15 -5.539 9.449 -2.908 1.00 0.00 C ATOM 234 O ARG A 15 -6.137 8.758 -2.084 1.00 0.00 O ATOM 235 CB ARG A 15 -3.440 8.653 -4.074 1.00 0.00 C ATOM 236 CG ARG A 15 -3.748 9.215 -5.450 1.00 0.00 C ATOM 237 CD ARG A 15 -3.006 8.446 -6.528 1.00 0.00 C ATOM 238 NE ARG A 15 -3.436 8.819 -7.871 1.00 0.00 N ATOM 239 CZ ARG A 15 -3.236 8.064 -8.949 1.00 0.00 C ATOM 240 NH1 ARG A 15 -2.558 6.923 -8.853 1.00 0.00 N ATOM 241 NH2 ARG A 15 -3.703 8.458 -10.123 1.00 0.00 N ATOM 0 H ARG A 15 -3.905 8.027 -1.411 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.683 10.505 -3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.359 8.584 -3.957 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.832 7.638 -4.013 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.821 9.165 -5.636 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.466 10.267 -5.489 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.936 8.627 -6.428 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.164 7.377 -6.382 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.918 9.710 -7.991 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.189 6.623 -7.951 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.407 6.348 -9.682 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.214 9.337 -10.199 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.552 7.882 -10.951 1.00 0.00 H new ATOM 255 N GLU A 16 -6.167 10.214 -3.792 1.00 0.00 N ATOM 256 CA GLU A 16 -7.617 10.316 -3.794 1.00 0.00 C ATOM 257 C GLU A 16 -8.148 10.502 -5.216 1.00 0.00 C ATOM 258 O GLU A 16 -8.043 11.588 -5.789 1.00 0.00 O ATOM 259 CB GLU A 16 -8.037 11.485 -2.899 1.00 0.00 C ATOM 260 CG GLU A 16 -9.529 11.571 -2.634 1.00 0.00 C ATOM 261 CD GLU A 16 -9.856 12.636 -1.606 1.00 0.00 C ATOM 262 OE1 GLU A 16 -10.083 13.799 -2.002 1.00 0.00 O ATOM 263 OE2 GLU A 16 -9.859 12.321 -0.399 1.00 0.00 O ATOM 0 H GLU A 16 -5.699 10.767 -4.510 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.043 9.392 -3.404 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.516 11.401 -1.945 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.709 12.416 -3.361 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.052 11.791 -3.565 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.893 10.605 -2.285 1.00 0.00 H new ATOM 270 N LYS A 17 -8.678 9.431 -5.792 1.00 0.00 N ATOM 271 CA LYS A 17 -9.291 9.494 -7.117 1.00 0.00 C ATOM 272 C LYS A 17 -10.774 9.826 -7.027 1.00 0.00 C ATOM 273 O LYS A 17 -11.518 9.183 -6.280 1.00 0.00 O ATOM 274 CB LYS A 17 -9.140 8.170 -7.868 1.00 0.00 C ATOM 275 CG LYS A 17 -7.717 7.798 -8.235 1.00 0.00 C ATOM 276 CD LYS A 17 -7.699 6.522 -9.057 1.00 0.00 C ATOM 277 CE LYS A 17 -6.288 6.018 -9.287 1.00 0.00 C ATOM 278 NZ LYS A 17 -5.612 5.673 -8.010 1.00 0.00 N ATOM 0 H LYS A 17 -8.697 8.506 -5.363 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.770 10.283 -7.660 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.561 7.373 -7.256 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.734 8.218 -8.781 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.257 8.609 -8.800 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.125 7.664 -7.330 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.280 5.754 -8.547 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.181 6.702 -10.018 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.316 5.140 -9.932 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.710 6.780 -9.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.755 5.118 -8.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.350 6.546 -7.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.257 5.113 -7.416 1.00 0.00 H new ATOM 580 N ARG A 37 -13.040 6.210 0.447 1.00 0.00 N ATOM 581 CA ARG A 37 -11.910 5.495 -0.114 1.00 0.00 C ATOM 582 C ARG A 37 -10.635 6.309 0.028 1.00 0.00 C ATOM 583 O ARG A 37 -10.525 7.417 -0.497 1.00 0.00 O ATOM 584 CB ARG A 37 -12.164 5.166 -1.588 1.00 0.00 C ATOM 585 CG ARG A 37 -13.469 4.424 -1.822 1.00 0.00 C ATOM 586 CD ARG A 37 -13.491 3.086 -1.102 1.00 0.00 C ATOM 587 NE ARG A 37 -14.848 2.559 -0.988 1.00 0.00 N ATOM 588 CZ ARG A 37 -15.149 1.261 -0.943 1.00 0.00 C ATOM 589 NH1 ARG A 37 -14.198 0.343 -1.067 1.00 0.00 N ATOM 590 NH2 ARG A 37 -16.408 0.879 -0.787 1.00 0.00 N ATOM 0 HA ARG A 37 -11.789 4.563 0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.172 6.092 -2.163 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.338 4.563 -1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.303 5.036 -1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.610 4.265 -2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.867 2.372 -1.640 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.060 3.200 -0.107 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.616 3.228 -0.940 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.228 0.628 -1.198 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.438 -0.648 -1.031 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.146 1.578 -0.701 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.639 -0.114 -0.752 1.00 0.00 H new ATOM 604 N TYR A 38 -9.686 5.757 0.756 1.00 0.00 N ATOM 605 CA TYR A 38 -8.380 6.368 0.896 1.00 0.00 C ATOM 606 C TYR A 38 -7.371 5.506 0.165 1.00 0.00 C ATOM 607 O TYR A 38 -7.333 4.299 0.367 1.00 0.00 O ATOM 608 CB TYR A 38 -7.986 6.482 2.372 1.00 0.00 C ATOM 609 CG TYR A 38 -9.064 7.071 3.256 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.439 8.403 3.142 1.00 0.00 C ATOM 611 CD2 TYR A 38 -9.702 6.287 4.209 1.00 0.00 C ATOM 612 CE1 TYR A 38 -10.423 8.938 3.954 1.00 0.00 C ATOM 613 CE2 TYR A 38 -10.685 6.815 5.022 1.00 0.00 C ATOM 614 CZ TYR A 38 -11.042 8.139 4.891 1.00 0.00 C ATOM 615 OH TYR A 38 -12.020 8.667 5.705 1.00 0.00 O ATOM 0 H TYR A 38 -9.796 4.879 1.264 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.404 7.373 0.474 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.726 5.491 2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.090 7.097 2.451 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.955 9.031 2.408 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.425 5.249 4.316 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.705 9.976 3.854 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -11.172 6.192 5.758 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.355 7.971 6.308 1.00 0.00 H new ATOM 625 N GLU A 39 -6.559 6.103 -0.678 1.00 0.00 N ATOM 626 CA GLU A 39 -5.608 5.328 -1.453 1.00 0.00 C ATOM 627 C GLU A 39 -4.221 5.470 -0.866 1.00 0.00 C ATOM 628 O GLU A 39 -3.872 6.515 -0.326 1.00 0.00 O ATOM 629 CB GLU A 39 -5.574 5.784 -2.908 1.00 0.00 C ATOM 630 CG GLU A 39 -6.890 5.652 -3.651 1.00 0.00 C ATOM 631 CD GLU A 39 -6.709 5.853 -5.142 1.00 0.00 C ATOM 632 OE1 GLU A 39 -6.332 6.969 -5.559 1.00 0.00 O ATOM 633 OE2 GLU A 39 -6.918 4.888 -5.909 1.00 0.00 O ATOM 0 H GLU A 39 -6.535 7.109 -0.846 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.927 4.286 -1.417 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.259 6.827 -2.939 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.816 5.206 -3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.317 4.666 -3.465 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.600 6.384 -3.268 1.00 0.00 H new ATOM 640 N ALA A 40 -3.435 4.421 -0.976 1.00 0.00 N ATOM 641 CA ALA A 40 -2.068 4.450 -0.499 1.00 0.00 C ATOM 642 C ALA A 40 -1.120 4.219 -1.661 1.00 0.00 C ATOM 643 O ALA A 40 -1.323 3.310 -2.466 1.00 0.00 O ATOM 644 CB ALA A 40 -1.857 3.403 0.585 1.00 0.00 C ATOM 0 H ALA A 40 -3.720 3.535 -1.393 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.863 5.428 -0.064 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.824 3.440 0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.527 3.605 1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.069 2.413 0.181 1.00 0.00 H new ATOM 650 N SER A 41 -0.103 5.060 -1.758 1.00 0.00 N ATOM 651 CA SER A 41 0.875 4.931 -2.816 1.00 0.00 C ATOM 652 C SER A 41 2.062 4.124 -2.310 1.00 0.00 C ATOM 653 O SER A 41 2.685 4.472 -1.305 1.00 0.00 O ATOM 654 CB SER A 41 1.328 6.318 -3.289 1.00 0.00 C ATOM 655 OG SER A 41 2.053 6.239 -4.505 1.00 0.00 O ATOM 0 H SER A 41 0.063 5.836 -1.117 1.00 0.00 H new ATOM 0 HA SER A 41 0.427 4.412 -3.663 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.458 6.960 -3.424 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.950 6.780 -2.522 1.00 0.00 H new ATOM 0 HG SER A 41 2.949 6.615 -4.377 1.00 0.00 H new ATOM 661 N PHE A 42 2.342 3.023 -2.984 1.00 0.00 N ATOM 662 CA PHE A 42 3.463 2.176 -2.625 1.00 0.00 C ATOM 663 C PHE A 42 4.612 2.410 -3.579 1.00 0.00 C ATOM 664 O PHE A 42 4.530 2.081 -4.769 1.00 0.00 O ATOM 665 CB PHE A 42 3.052 0.702 -2.626 1.00 0.00 C ATOM 666 CG PHE A 42 1.990 0.371 -1.612 1.00 0.00 C ATOM 667 CD1 PHE A 42 0.647 0.470 -1.935 1.00 0.00 C ATOM 668 CD2 PHE A 42 2.341 -0.035 -0.335 1.00 0.00 C ATOM 669 CE1 PHE A 42 -0.327 0.167 -1.004 1.00 0.00 C ATOM 670 CE2 PHE A 42 1.371 -0.339 0.600 1.00 0.00 C ATOM 671 CZ PHE A 42 0.035 -0.238 0.265 1.00 0.00 C ATOM 0 H PHE A 42 1.805 2.694 -3.787 1.00 0.00 H new ATOM 0 HA PHE A 42 3.786 2.433 -1.616 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.690 0.435 -3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.932 0.088 -2.432 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.358 0.788 -2.926 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.384 -0.115 -0.068 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.371 0.247 -1.269 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.657 -0.655 1.592 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.725 -0.475 0.995 1.00 0.00 H new ATOM 681 N LYS A 43 5.670 2.994 -3.056 1.00 0.00 N ATOM 682 CA LYS A 43 6.826 3.354 -3.845 1.00 0.00 C ATOM 683 C LYS A 43 7.875 2.257 -3.764 1.00 0.00 C ATOM 684 O LYS A 43 8.404 1.972 -2.685 1.00 0.00 O ATOM 685 CB LYS A 43 7.408 4.677 -3.340 1.00 0.00 C ATOM 686 CG LYS A 43 8.406 5.315 -4.288 1.00 0.00 C ATOM 687 CD LYS A 43 9.012 6.570 -3.688 1.00 0.00 C ATOM 688 CE LYS A 43 9.752 7.383 -4.735 1.00 0.00 C ATOM 689 NZ LYS A 43 8.815 8.028 -5.697 1.00 0.00 N ATOM 0 H LYS A 43 5.751 3.233 -2.068 1.00 0.00 H new ATOM 0 HA LYS A 43 6.523 3.473 -4.885 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.592 5.377 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.894 4.505 -2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.197 4.602 -4.520 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.912 5.561 -5.228 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.225 7.178 -3.242 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.697 6.297 -2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.353 8.148 -4.244 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.442 6.736 -5.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.854 7.528 -6.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.847 7.985 -5.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.089 9.022 -5.835 1.00 0.00 H new ATOM 703 N PRO A 44 8.169 1.603 -4.892 1.00 0.00 N ATOM 704 CA PRO A 44 9.187 0.561 -4.950 1.00 0.00 C ATOM 705 C PRO A 44 10.591 1.135 -4.807 1.00 0.00 C ATOM 706 O PRO A 44 10.891 2.210 -5.329 1.00 0.00 O ATOM 707 CB PRO A 44 9.000 -0.054 -6.340 1.00 0.00 C ATOM 708 CG PRO A 44 8.358 1.019 -7.153 1.00 0.00 C ATOM 709 CD PRO A 44 7.525 1.830 -6.201 1.00 0.00 C ATOM 0 HA PRO A 44 9.081 -0.161 -4.140 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.955 -0.357 -6.769 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.373 -0.945 -6.297 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.110 1.641 -7.638 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.740 0.591 -7.943 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.525 2.886 -6.469 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.486 1.501 -6.198 1.00 0.00 H new ATOM 717 N LEU A 45 11.447 0.420 -4.089 1.00 0.00 N ATOM 718 CA LEU A 45 12.843 0.816 -3.954 1.00 0.00 C ATOM 719 C LEU A 45 13.577 0.572 -5.264 1.00 0.00 C ATOM 720 O LEU A 45 14.684 1.063 -5.478 1.00 0.00 O ATOM 721 CB LEU A 45 13.505 0.058 -2.804 1.00 0.00 C ATOM 722 CG LEU A 45 12.897 0.335 -1.426 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.493 -0.589 -0.378 1.00 0.00 C ATOM 724 CD2 LEU A 45 13.109 1.790 -1.034 1.00 0.00 C ATOM 0 H LEU A 45 11.200 -0.436 -3.592 1.00 0.00 H new ATOM 0 HA LEU A 45 12.891 1.880 -3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.442 -1.011 -3.007 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.564 0.315 -2.778 1.00 0.00 H new ATOM 0 HG LEU A 45 11.826 0.142 -1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 45 13.046 -0.374 0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.291 -1.625 -0.649 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.570 -0.432 -0.325 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.671 1.970 -0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 45 14.177 2.006 -1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.631 2.438 -1.769 1.00 0.00 H new ATOM 736 N ASN A 46 12.941 -0.199 -6.134 1.00 0.00 N ATOM 737 CA ASN A 46 13.394 -0.343 -7.502 1.00 0.00 C ATOM 738 C ASN A 46 12.653 0.669 -8.362 1.00 0.00 C ATOM 739 O ASN A 46 11.457 0.514 -8.606 1.00 0.00 O ATOM 740 CB ASN A 46 13.148 -1.764 -8.021 1.00 0.00 C ATOM 741 CG ASN A 46 13.665 -1.958 -9.436 1.00 0.00 C ATOM 742 OD1 ASN A 46 14.826 -2.313 -9.640 1.00 0.00 O ATOM 743 ND2 ASN A 46 12.809 -1.727 -10.420 1.00 0.00 N ATOM 0 H ASN A 46 12.104 -0.737 -5.910 1.00 0.00 H new ATOM 0 HA ASN A 46 14.468 -0.162 -7.547 1.00 0.00 H new ATOM 0 HB2 ASN A 46 13.634 -2.480 -7.358 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.080 -1.978 -7.994 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.104 -1.842 -11.390 1.00 0.00 H new ATOM 0 HD22 ASN A 46 11.855 -1.434 -10.208 1.00 0.00 H new ATOM 750 N GLY A 47 13.375 1.708 -8.774 1.00 0.00 N ATOM 751 CA GLY A 47 12.801 2.821 -9.524 1.00 0.00 C ATOM 752 C GLY A 47 11.746 2.413 -10.537 1.00 0.00 C ATOM 753 O GLY A 47 11.998 1.593 -11.426 1.00 0.00 O ATOM 0 H GLY A 47 14.375 1.802 -8.597 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.359 3.528 -8.822 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.603 3.346 -10.043 1.00 0.00 H new ATOM 757 N GLY A 48 10.565 2.993 -10.395 1.00 0.00 N ATOM 758 CA GLY A 48 9.455 2.687 -11.269 1.00 0.00 C ATOM 759 C GLY A 48 8.228 3.477 -10.880 1.00 0.00 C ATOM 760 O GLY A 48 8.342 4.510 -10.219 1.00 0.00 O ATOM 0 H GLY A 48 10.354 3.684 -9.675 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.726 2.913 -12.300 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.235 1.620 -11.224 1.00 0.00 H new ATOM 764 N LEU A 49 7.055 2.998 -11.265 1.00 0.00 N ATOM 765 CA LEU A 49 5.821 3.689 -10.933 1.00 0.00 C ATOM 766 C LEU A 49 5.284 3.240 -9.584 1.00 0.00 C ATOM 767 O LEU A 49 5.245 2.042 -9.277 1.00 0.00 O ATOM 768 CB LEU A 49 4.755 3.470 -12.007 1.00 0.00 C ATOM 769 CG LEU A 49 5.010 4.186 -13.333 1.00 0.00 C ATOM 770 CD1 LEU A 49 3.837 3.982 -14.276 1.00 0.00 C ATOM 771 CD2 LEU A 49 5.255 5.669 -13.099 1.00 0.00 C ATOM 0 H LEU A 49 6.933 2.140 -11.803 1.00 0.00 H new ATOM 0 HA LEU A 49 6.055 4.752 -10.883 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.671 2.401 -12.200 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.793 3.799 -11.614 1.00 0.00 H new ATOM 0 HG LEU A 49 5.902 3.759 -13.792 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.032 4.497 -15.216 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.704 2.917 -14.467 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.931 4.385 -13.823 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.435 6.163 -14.054 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.381 6.111 -12.620 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.125 5.797 -12.455 1.00 0.00 H new ATOM 783 N GLU A 50 4.887 4.216 -8.782 1.00 0.00 N ATOM 784 CA GLU A 50 4.251 3.953 -7.503 1.00 0.00 C ATOM 785 C GLU A 50 2.868 3.363 -7.729 1.00 0.00 C ATOM 786 O GLU A 50 2.078 3.891 -8.512 1.00 0.00 O ATOM 787 CB GLU A 50 4.151 5.241 -6.689 1.00 0.00 C ATOM 788 CG GLU A 50 5.502 5.813 -6.304 1.00 0.00 C ATOM 789 CD GLU A 50 5.398 7.164 -5.629 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.718 7.269 -4.584 1.00 0.00 O ATOM 791 OE2 GLU A 50 6.017 8.125 -6.130 1.00 0.00 O ATOM 0 H GLU A 50 4.996 5.207 -8.999 1.00 0.00 H new ATOM 0 HA GLU A 50 4.855 3.237 -6.945 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.600 5.985 -7.265 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.575 5.047 -5.784 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.009 5.117 -5.636 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.120 5.905 -7.197 1.00 0.00 H new ATOM 798 N LYS A 51 2.581 2.268 -7.054 1.00 0.00 N ATOM 799 CA LYS A 51 1.327 1.571 -7.259 1.00 0.00 C ATOM 800 C LYS A 51 0.313 1.977 -6.201 1.00 0.00 C ATOM 801 O LYS A 51 0.476 1.684 -5.017 1.00 0.00 O ATOM 802 CB LYS A 51 1.561 0.061 -7.269 1.00 0.00 C ATOM 803 CG LYS A 51 2.460 -0.377 -8.417 1.00 0.00 C ATOM 804 CD LYS A 51 2.740 -1.870 -8.398 1.00 0.00 C ATOM 805 CE LYS A 51 3.608 -2.278 -9.581 1.00 0.00 C ATOM 806 NZ LYS A 51 4.928 -1.588 -9.572 1.00 0.00 N ATOM 0 H LYS A 51 3.197 1.843 -6.361 1.00 0.00 H new ATOM 0 HA LYS A 51 0.916 1.852 -8.229 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.010 -0.241 -6.323 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.602 -0.452 -7.345 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.991 -0.110 -9.364 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.403 0.167 -8.364 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.239 -2.138 -7.467 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.800 -2.420 -8.426 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.763 -3.357 -9.561 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.086 -2.048 -10.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.570 -2.058 -10.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.802 -0.595 -9.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.335 -1.629 -8.616 1.00 0.00 H new ATOM 820 N THR A 52 -0.717 2.683 -6.642 1.00 0.00 N ATOM 821 CA THR A 52 -1.748 3.186 -5.753 1.00 0.00 C ATOM 822 C THR A 52 -2.888 2.179 -5.609 1.00 0.00 C ATOM 823 O THR A 52 -3.520 1.804 -6.600 1.00 0.00 O ATOM 824 CB THR A 52 -2.322 4.512 -6.285 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.259 5.417 -6.617 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.237 5.157 -5.261 1.00 0.00 C ATOM 0 H THR A 52 -0.860 2.922 -7.623 1.00 0.00 H new ATOM 0 HA THR A 52 -1.287 3.349 -4.779 1.00 0.00 H new ATOM 0 HB THR A 52 -2.902 4.291 -7.181 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.344 6.232 -6.080 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.629 6.092 -5.661 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.064 4.483 -5.036 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.676 5.360 -4.349 1.00 0.00 H new ATOM 834 N PHE A 53 -3.143 1.744 -4.384 1.00 0.00 N ATOM 835 CA PHE A 53 -4.250 0.838 -4.112 1.00 0.00 C ATOM 836 C PHE A 53 -5.304 1.534 -3.257 1.00 0.00 C ATOM 837 O PHE A 53 -4.972 2.363 -2.408 1.00 0.00 O ATOM 838 CB PHE A 53 -3.757 -0.432 -3.412 1.00 0.00 C ATOM 839 CG PHE A 53 -2.832 -1.266 -4.254 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.313 -1.962 -5.351 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.484 -1.350 -3.952 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.465 -2.729 -6.128 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.631 -2.115 -4.725 1.00 0.00 C ATOM 844 CZ PHE A 53 -1.122 -2.804 -5.815 1.00 0.00 C ATOM 0 H PHE A 53 -2.598 2.004 -3.562 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.698 0.552 -5.064 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.244 -0.153 -2.492 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.618 -1.036 -3.126 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.362 -1.905 -5.602 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.094 -0.811 -3.101 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.852 -3.269 -6.979 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.418 -2.173 -4.476 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.457 -3.401 -6.422 1.00 0.00 H new ATOM 854 N ARG A 54 -6.569 1.202 -3.495 1.00 0.00 N ATOM 855 CA ARG A 54 -7.673 1.818 -2.770 1.00 0.00 C ATOM 856 C ARG A 54 -7.967 1.076 -1.474 1.00 0.00 C ATOM 857 O ARG A 54 -8.222 -0.127 -1.474 1.00 0.00 O ATOM 858 CB ARG A 54 -8.934 1.865 -3.632 1.00 0.00 C ATOM 859 CG ARG A 54 -8.868 2.890 -4.748 1.00 0.00 C ATOM 860 CD ARG A 54 -10.204 3.040 -5.450 1.00 0.00 C ATOM 861 NE ARG A 54 -10.505 1.910 -6.328 1.00 0.00 N ATOM 862 CZ ARG A 54 -11.537 1.086 -6.162 1.00 0.00 C ATOM 863 NH1 ARG A 54 -12.307 1.183 -5.084 1.00 0.00 N ATOM 864 NH2 ARG A 54 -11.782 0.151 -7.069 1.00 0.00 N ATOM 0 H ARG A 54 -6.855 0.508 -4.186 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.371 2.837 -2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.105 0.879 -4.065 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.791 2.087 -2.996 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.561 3.853 -4.340 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.108 2.593 -5.471 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.993 3.137 -4.705 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.202 3.960 -6.035 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.884 1.742 -7.119 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.109 1.892 -4.378 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.096 0.549 -4.962 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -11.181 0.066 -7.889 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.571 -0.483 -6.947 1.00 0.00 H new ATOM 878 N LEU A 55 -7.951 1.817 -0.381 1.00 0.00 N ATOM 879 CA LEU A 55 -8.172 1.261 0.945 1.00 0.00 C ATOM 880 C LEU A 55 -9.400 1.894 1.593 1.00 0.00 C ATOM 881 O LEU A 55 -9.868 2.949 1.161 1.00 0.00 O ATOM 882 CB LEU A 55 -6.944 1.521 1.823 1.00 0.00 C ATOM 883 CG LEU A 55 -5.648 0.842 1.370 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.483 1.304 2.227 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.783 -0.673 1.434 1.00 0.00 C ATOM 0 H LEU A 55 -7.784 2.823 -0.386 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.337 0.188 0.849 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.773 2.597 1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.169 1.192 2.838 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.456 1.126 0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.569 0.813 1.893 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.369 2.384 2.135 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.673 1.047 3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.851 -1.135 1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.000 -0.976 2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.595 -0.994 0.781 1.00 0.00 H new ATOM 897 N GLN A 56 -9.927 1.238 2.615 1.00 0.00 N ATOM 898 CA GLN A 56 -11.012 1.804 3.405 1.00 0.00 C ATOM 899 C GLN A 56 -10.460 2.361 4.715 1.00 0.00 C ATOM 900 O GLN A 56 -9.260 2.257 4.973 1.00 0.00 O ATOM 901 CB GLN A 56 -12.087 0.752 3.686 1.00 0.00 C ATOM 902 CG GLN A 56 -12.694 0.153 2.427 1.00 0.00 C ATOM 903 CD GLN A 56 -13.867 -0.765 2.717 1.00 0.00 C ATOM 904 OE1 GLN A 56 -14.779 -0.899 1.902 1.00 0.00 O ATOM 905 NE2 GLN A 56 -13.856 -1.404 3.877 1.00 0.00 N ATOM 0 H GLN A 56 -9.622 0.313 2.918 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.471 2.613 2.837 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.653 -0.048 4.286 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.880 1.204 4.282 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -13.023 0.958 1.770 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.927 -0.404 1.889 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -13.082 -1.267 4.527 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -14.621 -2.033 4.120 1.00 0.00 H new ATOM 914 N ALA A 57 -11.335 2.931 5.540 1.00 0.00 N ATOM 915 CA ALA A 57 -10.925 3.570 6.796 1.00 0.00 C ATOM 916 C ALA A 57 -10.061 2.652 7.662 1.00 0.00 C ATOM 917 O ALA A 57 -8.918 2.983 7.983 1.00 0.00 O ATOM 918 CB ALA A 57 -12.147 4.023 7.578 1.00 0.00 C ATOM 0 H ALA A 57 -12.339 2.965 5.363 1.00 0.00 H new ATOM 0 HA ALA A 57 -10.317 4.435 6.532 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.830 4.495 8.508 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.715 4.738 6.983 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.774 3.161 7.805 1.00 0.00 H new ATOM 924 N GLN A 58 -10.605 1.495 8.029 1.00 0.00 N ATOM 925 CA GLN A 58 -9.902 0.560 8.909 1.00 0.00 C ATOM 926 C GLN A 58 -8.613 0.052 8.270 1.00 0.00 C ATOM 927 O GLN A 58 -7.646 -0.258 8.967 1.00 0.00 O ATOM 928 CB GLN A 58 -10.795 -0.631 9.261 1.00 0.00 C ATOM 929 CG GLN A 58 -12.076 -0.251 9.983 1.00 0.00 C ATOM 930 CD GLN A 58 -12.874 -1.463 10.428 1.00 0.00 C ATOM 931 OE1 GLN A 58 -13.589 -1.414 11.427 1.00 0.00 O ATOM 932 NE2 GLN A 58 -12.743 -2.564 9.702 1.00 0.00 N ATOM 0 H GLN A 58 -11.529 1.181 7.732 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.650 1.105 9.819 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.051 -1.163 8.345 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.230 -1.324 9.885 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -11.832 0.359 10.853 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -12.691 0.364 9.326 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -12.140 -2.564 8.880 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -13.246 -3.412 9.966 1.00 0.00 H new ATOM 941 N GLN A 59 -8.602 -0.018 6.945 1.00 0.00 N ATOM 942 CA GLN A 59 -7.457 -0.544 6.216 1.00 0.00 C ATOM 943 C GLN A 59 -6.338 0.482 6.151 1.00 0.00 C ATOM 944 O GLN A 59 -5.176 0.158 6.384 1.00 0.00 O ATOM 945 CB GLN A 59 -7.876 -0.962 4.807 1.00 0.00 C ATOM 946 CG GLN A 59 -8.882 -2.099 4.794 1.00 0.00 C ATOM 947 CD GLN A 59 -9.342 -2.455 3.397 1.00 0.00 C ATOM 948 OE1 GLN A 59 -9.410 -1.599 2.517 1.00 0.00 O ATOM 949 NE2 GLN A 59 -9.660 -3.721 3.185 1.00 0.00 N ATOM 0 H GLN A 59 -9.376 0.284 6.353 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.085 -1.419 6.748 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -8.303 -0.102 4.292 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.991 -1.262 4.246 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -8.437 -2.978 5.261 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.746 -1.821 5.397 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -9.589 -4.399 3.944 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -9.976 -4.020 2.262 1.00 0.00 H new ATOM 958 N TYR A 60 -6.694 1.726 5.850 1.00 0.00 N ATOM 959 CA TYR A 60 -5.717 2.804 5.790 1.00 0.00 C ATOM 960 C TYR A 60 -5.150 3.072 7.180 1.00 0.00 C ATOM 961 O TYR A 60 -4.003 3.484 7.330 1.00 0.00 O ATOM 962 CB TYR A 60 -6.352 4.074 5.215 1.00 0.00 C ATOM 963 CG TYR A 60 -5.377 5.218 5.052 1.00 0.00 C ATOM 964 CD1 TYR A 60 -4.460 5.230 4.008 1.00 0.00 C ATOM 965 CD2 TYR A 60 -5.366 6.281 5.947 1.00 0.00 C ATOM 966 CE1 TYR A 60 -3.562 6.269 3.861 1.00 0.00 C ATOM 967 CE2 TYR A 60 -4.471 7.323 5.806 1.00 0.00 C ATOM 968 CZ TYR A 60 -3.571 7.312 4.762 1.00 0.00 C ATOM 969 OH TYR A 60 -2.678 8.349 4.618 1.00 0.00 O ATOM 0 H TYR A 60 -7.651 2.012 5.644 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.903 2.502 5.131 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.793 3.843 4.245 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -7.165 4.391 5.868 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -4.449 4.414 3.300 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.069 6.292 6.767 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.856 6.264 3.044 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.476 8.142 6.510 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.817 9.003 5.335 1.00 0.00 H new ATOM 979 N HIS A 61 -5.965 2.809 8.196 1.00 0.00 N ATOM 980 CA HIS A 61 -5.541 2.953 9.583 1.00 0.00 C ATOM 981 C HIS A 61 -4.465 1.920 9.928 1.00 0.00 C ATOM 982 O HIS A 61 -3.727 2.078 10.900 1.00 0.00 O ATOM 983 CB HIS A 61 -6.749 2.798 10.519 1.00 0.00 C ATOM 984 CG HIS A 61 -6.423 2.960 11.973 1.00 0.00 C ATOM 985 ND1 HIS A 61 -6.467 1.919 12.876 1.00 0.00 N ATOM 986 CD2 HIS A 61 -6.057 4.054 12.682 1.00 0.00 C ATOM 987 CE1 HIS A 61 -6.142 2.366 14.076 1.00 0.00 C ATOM 988 NE2 HIS A 61 -5.888 3.656 13.983 1.00 0.00 N ATOM 0 H HIS A 61 -6.928 2.493 8.083 1.00 0.00 H new ATOM 0 HA HIS A 61 -5.115 3.947 9.716 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -7.505 3.533 10.243 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -7.191 1.813 10.364 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.923 5.053 12.295 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.093 1.775 14.979 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -5.610 4.261 14.755 1.00 0.00 H new ATOM 997 N ALA A 62 -4.379 0.869 9.121 1.00 0.00 N ATOM 998 CA ALA A 62 -3.399 -0.187 9.333 1.00 0.00 C ATOM 999 C ALA A 62 -2.214 -0.025 8.383 1.00 0.00 C ATOM 1000 O ALA A 62 -1.315 -0.868 8.339 1.00 0.00 O ATOM 1001 CB ALA A 62 -4.049 -1.550 9.148 1.00 0.00 C ATOM 0 H ALA A 62 -4.980 0.726 8.310 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.026 -0.113 10.355 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.307 -2.332 9.309 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.861 -1.667 9.866 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.446 -1.629 8.136 1.00 0.00 H new ATOM 1007 N LEU A 63 -2.221 1.059 7.619 1.00 0.00 N ATOM 1008 CA LEU A 63 -1.145 1.349 6.686 1.00 0.00 C ATOM 1009 C LEU A 63 -0.314 2.524 7.180 1.00 0.00 C ATOM 1010 O LEU A 63 -0.734 3.677 7.101 1.00 0.00 O ATOM 1011 CB LEU A 63 -1.702 1.645 5.288 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.592 0.496 4.279 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -0.133 0.183 3.993 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -2.309 -0.746 4.788 1.00 0.00 C ATOM 0 H LEU A 63 -2.966 1.755 7.629 1.00 0.00 H new ATOM 0 HA LEU A 63 -0.505 0.469 6.623 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -2.752 1.922 5.385 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -1.180 2.512 4.884 1.00 0.00 H new ATOM 0 HG LEU A 63 -2.073 0.810 3.353 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.070 -0.635 3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.355 1.066 3.580 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.365 -0.107 4.918 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.216 -1.546 4.054 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.862 -1.064 5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -3.363 -0.519 4.945 1.00 0.00 H new ATOM 1026 N THR A 64 0.862 2.224 7.704 1.00 0.00 N ATOM 1027 CA THR A 64 1.737 3.251 8.237 1.00 0.00 C ATOM 1028 C THR A 64 2.519 3.939 7.116 1.00 0.00 C ATOM 1029 O THR A 64 3.427 3.355 6.529 1.00 0.00 O ATOM 1030 CB THR A 64 2.717 2.651 9.266 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.988 1.876 10.230 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.499 3.745 9.981 1.00 0.00 C ATOM 0 H THR A 64 1.232 1.276 7.771 1.00 0.00 H new ATOM 0 HA THR A 64 1.113 3.994 8.734 1.00 0.00 H new ATOM 0 HB THR A 64 3.424 2.014 8.734 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.612 1.494 10.882 1.00 0.00 H new ATOM 0 HG21 THR A 64 4.182 3.293 10.700 1.00 0.00 H new ATOM 0 HG22 THR A 64 4.069 4.321 9.252 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.807 4.405 10.503 1.00 0.00 H new ATOM 1040 N VAL A 65 2.138 5.172 6.804 1.00 0.00 N ATOM 1041 CA VAL A 65 2.850 5.965 5.809 1.00 0.00 C ATOM 1042 C VAL A 65 4.273 6.256 6.275 1.00 0.00 C ATOM 1043 O VAL A 65 4.488 6.757 7.381 1.00 0.00 O ATOM 1044 CB VAL A 65 2.109 7.287 5.502 1.00 0.00 C ATOM 1045 CG1 VAL A 65 2.983 8.238 4.698 1.00 0.00 C ATOM 1046 CG2 VAL A 65 0.823 7.000 4.747 1.00 0.00 C ATOM 0 H VAL A 65 1.339 5.645 7.226 1.00 0.00 H new ATOM 0 HA VAL A 65 2.890 5.381 4.890 1.00 0.00 H new ATOM 0 HB VAL A 65 1.872 7.768 6.451 1.00 0.00 H new ATOM 0 HG11 VAL A 65 2.433 9.158 4.499 1.00 0.00 H new ATOM 0 HG12 VAL A 65 3.885 8.470 5.265 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.259 7.768 3.754 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.308 7.937 4.535 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.056 6.495 3.810 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.180 6.362 5.353 1.00 0.00 H new ATOM 1056 N GLY A 66 5.234 5.926 5.424 1.00 0.00 N ATOM 1057 CA GLY A 66 6.631 6.082 5.766 1.00 0.00 C ATOM 1058 C GLY A 66 7.252 4.774 6.203 1.00 0.00 C ATOM 1059 O GLY A 66 8.477 4.627 6.213 1.00 0.00 O ATOM 0 H GLY A 66 5.066 5.548 4.491 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.174 6.473 4.906 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.730 6.816 6.566 1.00 0.00 H new ATOM 1063 N ASP A 67 6.410 3.812 6.550 1.00 0.00 N ATOM 1064 CA ASP A 67 6.898 2.523 7.012 1.00 0.00 C ATOM 1065 C ASP A 67 7.352 1.683 5.832 1.00 0.00 C ATOM 1066 O ASP A 67 6.544 1.062 5.139 1.00 0.00 O ATOM 1067 CB ASP A 67 5.829 1.772 7.806 1.00 0.00 C ATOM 1068 CG ASP A 67 6.394 0.574 8.544 1.00 0.00 C ATOM 1069 OD1 ASP A 67 6.490 -0.514 7.945 1.00 0.00 O ATOM 1070 OD2 ASP A 67 6.738 0.720 9.736 1.00 0.00 O ATOM 0 H ASP A 67 5.394 3.899 6.521 1.00 0.00 H new ATOM 0 HA ASP A 67 7.744 2.705 7.674 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.367 2.452 8.522 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.042 1.440 7.128 1.00 0.00 H new ATOM 1075 N GLN A 68 8.644 1.741 5.563 1.00 0.00 N ATOM 1076 CA GLN A 68 9.256 0.891 4.556 1.00 0.00 C ATOM 1077 C GLN A 68 9.189 -0.560 5.017 1.00 0.00 C ATOM 1078 O GLN A 68 9.849 -0.934 5.988 1.00 0.00 O ATOM 1079 CB GLN A 68 10.715 1.300 4.345 1.00 0.00 C ATOM 1080 CG GLN A 68 10.912 2.801 4.205 1.00 0.00 C ATOM 1081 CD GLN A 68 12.373 3.189 4.118 1.00 0.00 C ATOM 1082 OE1 GLN A 68 13.241 2.511 4.667 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.658 4.286 3.433 1.00 0.00 N ATOM 0 H GLN A 68 9.294 2.372 6.031 1.00 0.00 H new ATOM 0 HA GLN A 68 8.719 1.001 3.614 1.00 0.00 H new ATOM 0 HB2 GLN A 68 11.309 0.941 5.185 1.00 0.00 H new ATOM 0 HB3 GLN A 68 11.096 0.807 3.451 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.393 3.151 3.313 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.456 3.305 5.057 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.910 4.821 2.992 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.626 4.596 3.346 1.00 0.00 H new ATOM 1092 N GLY A 69 8.435 -1.386 4.308 1.00 0.00 N ATOM 1093 CA GLY A 69 8.188 -2.729 4.786 1.00 0.00 C ATOM 1094 C GLY A 69 7.715 -3.665 3.700 1.00 0.00 C ATOM 1095 O GLY A 69 7.736 -3.319 2.518 1.00 0.00 O ATOM 0 H GLY A 69 7.994 -1.153 3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 69 9.103 -3.126 5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 69 7.441 -2.695 5.579 1.00 0.00 H new ATOM 1099 N THR A 70 7.292 -4.853 4.101 1.00 0.00 N ATOM 1100 CA THR A 70 6.995 -5.916 3.156 1.00 0.00 C ATOM 1101 C THR A 70 5.595 -5.764 2.566 1.00 0.00 C ATOM 1102 O THR A 70 4.614 -5.614 3.292 1.00 0.00 O ATOM 1103 CB THR A 70 7.120 -7.300 3.828 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.401 -7.425 4.465 1.00 0.00 O ATOM 1105 CG2 THR A 70 6.955 -8.417 2.809 1.00 0.00 C ATOM 0 H THR A 70 7.146 -5.105 5.078 1.00 0.00 H new ATOM 0 HA THR A 70 7.724 -5.840 2.349 1.00 0.00 H new ATOM 0 HB THR A 70 6.329 -7.385 4.573 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.471 -8.305 4.890 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.047 -9.382 3.308 1.00 0.00 H new ATOM 0 HG22 THR A 70 5.972 -8.342 2.343 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.727 -8.329 2.044 1.00 0.00 H new ATOM 1113 N LEU A 71 5.511 -5.819 1.246 1.00 0.00 N ATOM 1114 CA LEU A 71 4.233 -5.748 0.561 1.00 0.00 C ATOM 1115 C LEU A 71 3.984 -7.036 -0.202 1.00 0.00 C ATOM 1116 O LEU A 71 4.827 -7.477 -0.982 1.00 0.00 O ATOM 1117 CB LEU A 71 4.200 -4.562 -0.409 1.00 0.00 C ATOM 1118 CG LEU A 71 2.919 -4.429 -1.237 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.718 -4.183 -0.338 1.00 0.00 C ATOM 1120 CD2 LEU A 71 3.059 -3.312 -2.260 1.00 0.00 C ATOM 0 H LEU A 71 6.316 -5.913 0.627 1.00 0.00 H new ATOM 0 HA LEU A 71 3.451 -5.609 1.308 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.341 -3.644 0.161 1.00 0.00 H new ATOM 0 HB3 LEU A 71 5.046 -4.648 -1.091 1.00 0.00 H new ATOM 0 HG LEU A 71 2.758 -5.366 -1.769 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.819 -4.092 -0.948 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.604 -5.018 0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.868 -3.263 0.226 1.00 0.00 H new ATOM 0 HD21 LEU A 71 2.139 -3.232 -2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 71 3.247 -2.369 -1.746 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.891 -3.533 -2.929 1.00 0.00 H new ATOM 1132 N SER A 72 2.839 -7.646 0.053 1.00 0.00 N ATOM 1133 CA SER A 72 2.445 -8.856 -0.639 1.00 0.00 C ATOM 1134 C SER A 72 1.303 -8.550 -1.599 1.00 0.00 C ATOM 1135 O SER A 72 0.253 -8.045 -1.188 1.00 0.00 O ATOM 1136 CB SER A 72 2.016 -9.917 0.373 1.00 0.00 C ATOM 1137 OG SER A 72 3.021 -10.115 1.351 1.00 0.00 O ATOM 0 H SER A 72 2.162 -7.317 0.741 1.00 0.00 H new ATOM 0 HA SER A 72 3.292 -9.238 -1.208 1.00 0.00 H new ATOM 0 HB2 SER A 72 1.088 -9.611 0.856 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.813 -10.856 -0.142 1.00 0.00 H new ATOM 0 HG SER A 72 2.627 -10.534 2.145 1.00 0.00 H new ATOM 1143 N TYR A 73 1.508 -8.837 -2.872 1.00 0.00 N ATOM 1144 CA TYR A 73 0.497 -8.568 -3.879 1.00 0.00 C ATOM 1145 C TYR A 73 0.564 -9.598 -4.993 1.00 0.00 C ATOM 1146 O TYR A 73 1.644 -10.045 -5.379 1.00 0.00 O ATOM 1147 CB TYR A 73 0.638 -7.143 -4.440 1.00 0.00 C ATOM 1148 CG TYR A 73 1.992 -6.821 -5.046 1.00 0.00 C ATOM 1149 CD1 TYR A 73 3.075 -6.482 -4.242 1.00 0.00 C ATOM 1150 CD2 TYR A 73 2.180 -6.834 -6.425 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.304 -6.169 -4.792 1.00 0.00 C ATOM 1152 CE2 TYR A 73 3.407 -6.525 -6.981 1.00 0.00 C ATOM 1153 CZ TYR A 73 4.465 -6.193 -6.161 1.00 0.00 C ATOM 1154 OH TYR A 73 5.688 -5.873 -6.711 1.00 0.00 O ATOM 0 H TYR A 73 2.365 -9.256 -3.233 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.481 -8.642 -3.403 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -0.128 -6.991 -5.200 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.438 -6.432 -3.638 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.954 -6.463 -3.169 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.353 -7.090 -7.071 1.00 0.00 H new ATOM 0 HE1 TYR A 73 5.134 -5.907 -4.152 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.537 -6.543 -8.053 1.00 0.00 H new ATOM 0 HH TYR A 73 5.635 -5.939 -7.687 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.597 -9.986 -5.490 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.684 -10.977 -6.545 1.00 0.00 C ATOM 1166 C LYS A 74 -1.281 -10.332 -7.786 1.00 0.00 C ATOM 1167 O LYS A 74 -2.479 -10.047 -7.836 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.527 -12.169 -6.083 1.00 0.00 C ATOM 1169 CG LYS A 74 -1.465 -13.370 -7.015 1.00 0.00 C ATOM 1170 CD LYS A 74 -2.144 -14.588 -6.402 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.464 -15.004 -5.106 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.109 -16.187 -4.480 1.00 0.00 N ATOM 0 H LYS A 74 -1.498 -9.626 -5.176 1.00 0.00 H new ATOM 0 HA LYS A 74 0.312 -11.348 -6.785 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -1.193 -12.474 -5.091 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -2.565 -11.851 -5.986 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -1.945 -13.122 -7.962 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.424 -13.606 -7.238 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.193 -14.364 -6.209 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -2.120 -15.416 -7.110 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.416 -15.228 -5.305 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.484 -14.170 -4.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -1.609 -16.430 -3.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.102 -15.967 -4.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.068 -16.993 -5.136 1.00 0.00 H new ATOM 1186 N GLY A 75 -0.434 -10.071 -8.770 1.00 0.00 N ATOM 1187 CA GLY A 75 -0.877 -9.355 -9.945 1.00 0.00 C ATOM 1188 C GLY A 75 -1.092 -7.890 -9.637 1.00 0.00 C ATOM 1189 O GLY A 75 -0.147 -7.170 -9.322 1.00 0.00 O ATOM 0 H GLY A 75 0.549 -10.342 -8.775 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -0.137 -9.459 -10.739 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -1.804 -9.793 -10.314 1.00 0.00 H new ATOM 1193 N THR A 76 -2.336 -7.451 -9.719 1.00 0.00 N ATOM 1194 CA THR A 76 -2.682 -6.083 -9.376 1.00 0.00 C ATOM 1195 C THR A 76 -3.582 -6.051 -8.143 1.00 0.00 C ATOM 1196 O THR A 76 -4.179 -5.025 -7.819 1.00 0.00 O ATOM 1197 CB THR A 76 -3.386 -5.378 -10.551 1.00 0.00 C ATOM 1198 OG1 THR A 76 -4.435 -6.209 -11.070 1.00 0.00 O ATOM 1199 CG2 THR A 76 -2.393 -5.053 -11.656 1.00 0.00 C ATOM 0 H THR A 76 -3.124 -8.023 -10.021 1.00 0.00 H new ATOM 0 HA THR A 76 -1.756 -5.552 -9.157 1.00 0.00 H new ATOM 0 HB THR A 76 -3.815 -4.446 -10.182 1.00 0.00 H new ATOM 0 HG1 THR A 76 -4.877 -5.751 -11.815 1.00 0.00 H new ATOM 0 HG21 THR A 76 -2.911 -4.556 -12.476 1.00 0.00 H new ATOM 0 HG22 THR A 76 -1.616 -4.395 -11.265 1.00 0.00 H new ATOM 0 HG23 THR A 76 -1.939 -5.975 -12.020 1.00 0.00 H new ATOM 1207 N ARG A 77 -3.669 -7.180 -7.451 1.00 0.00 N ATOM 1208 CA ARG A 77 -4.524 -7.281 -6.280 1.00 0.00 C ATOM 1209 C ARG A 77 -3.711 -7.203 -4.994 1.00 0.00 C ATOM 1210 O ARG A 77 -2.749 -7.951 -4.800 1.00 0.00 O ATOM 1211 CB ARG A 77 -5.341 -8.574 -6.317 1.00 0.00 C ATOM 1212 CG ARG A 77 -6.203 -8.786 -5.082 1.00 0.00 C ATOM 1213 CD ARG A 77 -7.171 -9.940 -5.271 1.00 0.00 C ATOM 1214 NE ARG A 77 -8.204 -9.630 -6.259 1.00 0.00 N ATOM 1215 CZ ARG A 77 -8.625 -10.478 -7.193 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -8.054 -11.671 -7.322 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -9.613 -10.123 -8.008 1.00 0.00 N ATOM 0 H ARG A 77 -3.160 -8.034 -7.680 1.00 0.00 H new ATOM 0 HA ARG A 77 -5.211 -6.435 -6.297 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -5.981 -8.564 -7.199 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.662 -9.420 -6.425 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.565 -8.983 -4.221 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -6.760 -7.874 -4.865 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -6.621 -10.827 -5.587 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -7.641 -10.179 -4.317 1.00 0.00 H new ATOM 0 HE ARG A 77 -8.629 -8.703 -6.230 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -7.289 -11.940 -6.703 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -8.381 -12.318 -8.040 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -10.045 -9.204 -7.916 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -9.939 -10.770 -8.726 1.00 0.00 H new ATOM 1231 N PHE A 78 -4.110 -6.283 -4.128 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.481 -6.099 -2.831 1.00 0.00 C ATOM 1233 C PHE A 78 -3.798 -7.279 -1.913 1.00 0.00 C ATOM 1234 O PHE A 78 -4.960 -7.538 -1.595 1.00 0.00 O ATOM 1235 CB PHE A 78 -3.971 -4.785 -2.212 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.399 -4.477 -0.854 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.151 -3.890 -0.729 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.119 -4.763 0.296 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -1.630 -3.598 0.519 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -3.603 -4.472 1.543 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.358 -3.887 1.655 1.00 0.00 C ATOM 0 H PHE A 78 -4.882 -5.641 -4.307 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.399 -6.052 -2.957 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.725 -3.967 -2.889 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.058 -4.819 -2.134 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.578 -3.658 -1.615 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.095 -5.219 0.215 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -0.654 -3.144 0.604 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.173 -4.702 2.431 1.00 0.00 H new ATOM 0 HZ PHE A 78 -1.954 -3.656 2.630 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.765 -7.999 -1.506 1.00 0.00 N ATOM 1252 CA VAL A 79 -2.938 -9.128 -0.601 1.00 0.00 C ATOM 1253 C VAL A 79 -2.785 -8.673 0.844 1.00 0.00 C ATOM 1254 O VAL A 79 -3.639 -8.948 1.689 1.00 0.00 O ATOM 1255 CB VAL A 79 -1.931 -10.260 -0.903 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.099 -11.415 0.073 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.092 -10.747 -2.335 1.00 0.00 C ATOM 0 H VAL A 79 -1.800 -7.824 -1.786 1.00 0.00 H new ATOM 0 HA VAL A 79 -3.943 -9.521 -0.754 1.00 0.00 H new ATOM 0 HB VAL A 79 -0.925 -9.858 -0.782 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -1.378 -12.198 -0.162 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -1.930 -11.060 1.090 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.109 -11.816 -0.008 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.375 -11.544 -2.531 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.104 -11.126 -2.479 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -1.912 -9.921 -3.023 1.00 0.00 H new ATOM 1267 N GLY A 80 -1.700 -7.963 1.121 1.00 0.00 N ATOM 1268 CA GLY A 80 -1.473 -7.453 2.456 1.00 0.00 C ATOM 1269 C GLY A 80 -0.137 -6.756 2.581 1.00 0.00 C ATOM 1270 O GLY A 80 0.814 -7.096 1.876 1.00 0.00 O ATOM 0 H GLY A 80 -0.973 -7.732 0.444 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.270 -6.757 2.718 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -1.520 -8.275 3.170 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.066 -5.776 3.465 1.00 0.00 N ATOM 1275 CA PHE A 81 1.172 -5.056 3.705 1.00 0.00 C ATOM 1276 C PHE A 81 1.623 -5.260 5.144 1.00 0.00 C ATOM 1277 O PHE A 81 0.875 -4.983 6.085 1.00 0.00 O ATOM 1278 CB PHE A 81 0.997 -3.562 3.414 1.00 0.00 C ATOM 1279 CG PHE A 81 2.260 -2.766 3.593 1.00 0.00 C ATOM 1280 CD1 PHE A 81 3.216 -2.726 2.590 1.00 0.00 C ATOM 1281 CD2 PHE A 81 2.495 -2.062 4.762 1.00 0.00 C ATOM 1282 CE1 PHE A 81 4.379 -2.001 2.752 1.00 0.00 C ATOM 1283 CE2 PHE A 81 3.656 -1.334 4.929 1.00 0.00 C ATOM 1284 CZ PHE A 81 4.600 -1.304 3.922 1.00 0.00 C ATOM 0 H PHE A 81 -0.854 -5.460 4.030 1.00 0.00 H new ATOM 0 HA PHE A 81 1.935 -5.449 3.033 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.640 -3.438 2.392 1.00 0.00 H new ATOM 0 HB3 PHE A 81 0.226 -3.159 4.071 1.00 0.00 H new ATOM 0 HD1 PHE A 81 3.049 -3.268 1.671 1.00 0.00 H new ATOM 0 HD2 PHE A 81 1.760 -2.083 5.553 1.00 0.00 H new ATOM 0 HE1 PHE A 81 5.116 -1.979 1.963 1.00 0.00 H new ATOM 0 HE2 PHE A 81 3.826 -0.789 5.846 1.00 0.00 H new ATOM 0 HZ PHE A 81 5.510 -0.736 4.050 1.00 0.00 H new ATOM 1294 N VAL A 82 2.841 -5.744 5.309 1.00 0.00 N ATOM 1295 CA VAL A 82 3.383 -6.013 6.627 1.00 0.00 C ATOM 1296 C VAL A 82 4.307 -4.882 7.053 1.00 0.00 C ATOM 1297 O VAL A 82 5.475 -4.829 6.650 1.00 0.00 O ATOM 1298 CB VAL A 82 4.154 -7.351 6.672 1.00 0.00 C ATOM 1299 CG1 VAL A 82 4.631 -7.657 8.086 1.00 0.00 C ATOM 1300 CG2 VAL A 82 3.293 -8.487 6.140 1.00 0.00 C ATOM 0 H VAL A 82 3.476 -5.960 4.541 1.00 0.00 H new ATOM 0 HA VAL A 82 2.541 -6.085 7.316 1.00 0.00 H new ATOM 0 HB VAL A 82 5.031 -7.256 6.031 1.00 0.00 H new ATOM 0 HG11 VAL A 82 5.171 -8.604 8.091 1.00 0.00 H new ATOM 0 HG12 VAL A 82 5.292 -6.861 8.427 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.772 -7.726 8.753 1.00 0.00 H new ATOM 0 HG21 VAL A 82 3.856 -9.420 6.181 1.00 0.00 H new ATOM 0 HG22 VAL A 82 2.394 -8.578 6.750 1.00 0.00 H new ATOM 0 HG23 VAL A 82 3.012 -8.278 5.108 1.00 0.00 H new ATOM 1310 N SER A 83 3.764 -3.962 7.835 1.00 0.00 N ATOM 1311 CA SER A 83 4.536 -2.854 8.362 1.00 0.00 C ATOM 1312 C SER A 83 5.515 -3.347 9.419 1.00 0.00 C ATOM 1313 O SER A 83 5.256 -4.346 10.101 1.00 0.00 O ATOM 1314 CB SER A 83 3.600 -1.797 8.952 1.00 0.00 C ATOM 1315 OG SER A 83 2.709 -1.304 7.965 1.00 0.00 O ATOM 0 H SER A 83 2.784 -3.964 8.119 1.00 0.00 H new ATOM 0 HA SER A 83 5.105 -2.403 7.549 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.033 -2.227 9.777 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.186 -0.975 9.362 1.00 0.00 H new ATOM 0 HG SER A 83 2.956 -1.669 7.090 1.00 0.00 H new