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 8 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 41 SER OG : rot -71:sc= 1.16 USER MOD Set 2.2: A 52 THR OG1 : rot 180:sc= 1.02 USER MOD Set 3.1: A 14 LYS NZ :NH3+ -161:sc= 1.57 (180deg=1.13) USER MOD Set 3.2: A 60 TYR OH : rot 180:sc= -0.253 USER MOD Set 4.1: A 7 LYS NZ :NH3+ -145:sc= 0.0289 (180deg=-0.192) USER MOD Set 4.2: A 46 ASN : amide:sc= -0.267 K(o=-0.24,f=-3.2) USER MOD Set 5.1: A 6 GLN : amide:sc= 0.348 K(o=0.46,f=-0.68) USER MOD Set 5.2: A 72 SER OG : rot 160:sc= 0.109 USER MOD Single : A 5 GLN : amide:sc= -0.236 K(o=-0.24,f=-0.8) USER MOD Single : A 12 SER OG : rot -157:sc= -0.348! USER MOD Single : A 13 ASN : amide:sc= -0.141 K(o=-0.14,f=-2.4) USER MOD Single : A 17 LYS NZ :NH3+ 179:sc= 0.975 (180deg=0.897) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -138:sc= 1.11 (180deg=0.755) USER MOD Single : A 51 LYS NZ :NH3+ -172:sc=-0.00705 (180deg=-0.0899) USER MOD Single : A 56 GLN : amide:sc= -0.0191 K(o=-0.019,f=-1) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 61 HIS : no HD1:sc= -0.0691 X(o=-0.069,f=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.459 X(o=-0.46,f=-0.72) USER MOD Single : A 73 TYR OH : 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 89:sc= 0.917 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 4.127 -12.948 -3.742 1.00 0.00 N ATOM 64 CA GLN A 5 5.373 -12.215 -3.837 1.00 0.00 C ATOM 65 C GLN A 5 5.401 -11.100 -2.811 1.00 0.00 C ATOM 66 O GLN A 5 4.621 -10.152 -2.874 1.00 0.00 O ATOM 67 CB GLN A 5 5.563 -11.658 -5.251 1.00 0.00 C ATOM 68 CG GLN A 5 5.937 -12.729 -6.261 1.00 0.00 C ATOM 69 CD GLN A 5 7.265 -13.386 -5.935 1.00 0.00 C ATOM 70 OE1 GLN A 5 8.169 -12.752 -5.390 1.00 0.00 O ATOM 71 NE2 GLN A 5 7.387 -14.666 -6.247 1.00 0.00 N ATOM 0 HA GLN A 5 6.198 -12.897 -3.629 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.643 -11.169 -5.571 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.340 -10.894 -5.234 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.155 -13.488 -6.289 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.987 -12.286 -7.256 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.615 -15.157 -6.698 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.253 -15.162 -6.036 1.00 0.00 H new ATOM 80 N GLN A 6 6.294 -11.246 -1.846 1.00 0.00 N ATOM 81 CA GLN A 6 6.438 -10.267 -0.791 1.00 0.00 C ATOM 82 C GLN A 6 7.712 -9.462 -0.984 1.00 0.00 C ATOM 83 O GLN A 6 8.819 -9.999 -0.911 1.00 0.00 O ATOM 84 CB GLN A 6 6.451 -10.945 0.579 1.00 0.00 C ATOM 85 CG GLN A 6 5.119 -11.568 0.965 1.00 0.00 C ATOM 86 CD GLN A 6 5.127 -12.125 2.376 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.157 -12.579 2.874 1.00 0.00 O ATOM 88 NE2 GLN A 6 3.981 -12.080 3.036 1.00 0.00 N ATOM 0 H GLN A 6 6.932 -12.039 -1.775 1.00 0.00 H new ATOM 0 HA GLN A 6 5.583 -9.592 -0.837 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.219 -11.718 0.585 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.732 -10.212 1.335 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.332 -10.819 0.878 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.878 -12.367 0.264 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.149 -11.696 2.588 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.930 -12.429 3.993 1.00 0.00 H new ATOM 97 N LYS A 7 7.547 -8.181 -1.250 1.00 0.00 N ATOM 98 CA LYS A 7 8.676 -7.283 -1.392 1.00 0.00 C ATOM 99 C LYS A 7 8.409 -6.022 -0.589 1.00 0.00 C ATOM 100 O LYS A 7 7.277 -5.544 -0.546 1.00 0.00 O ATOM 101 CB LYS A 7 8.907 -6.933 -2.864 1.00 0.00 C ATOM 102 CG LYS A 7 10.250 -6.270 -3.124 1.00 0.00 C ATOM 103 CD LYS A 7 10.374 -5.789 -4.558 1.00 0.00 C ATOM 104 CE LYS A 7 11.783 -5.302 -4.864 1.00 0.00 C ATOM 105 NZ LYS A 7 12.264 -4.308 -3.864 1.00 0.00 N ATOM 0 H LYS A 7 6.637 -7.737 -1.373 1.00 0.00 H new ATOM 0 HA LYS A 7 9.574 -7.774 -1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.838 -7.842 -3.461 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.111 -6.269 -3.201 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.376 -5.426 -2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.052 -6.976 -2.907 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.112 -6.599 -5.238 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.663 -4.982 -4.735 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.464 -6.153 -4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.803 -4.854 -5.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.861 -3.600 -4.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.449 -3.835 -3.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.818 -4.794 -3.130 1.00 0.00 H new ATOM 119 N GLN A 8 9.431 -5.494 0.061 1.00 0.00 N ATOM 120 CA GLN A 8 9.263 -4.309 0.882 1.00 0.00 C ATOM 121 C GLN A 8 9.246 -3.054 0.019 1.00 0.00 C ATOM 122 O GLN A 8 10.092 -2.875 -0.860 1.00 0.00 O ATOM 123 CB GLN A 8 10.358 -4.226 1.947 1.00 0.00 C ATOM 124 CG GLN A 8 10.325 -5.396 2.919 1.00 0.00 C ATOM 125 CD GLN A 8 11.275 -5.232 4.087 1.00 0.00 C ATOM 126 OE1 GLN A 8 12.324 -4.599 3.972 1.00 0.00 O ATOM 127 NE2 GLN A 8 10.906 -5.804 5.223 1.00 0.00 N ATOM 0 H GLN A 8 10.381 -5.865 0.037 1.00 0.00 H new ATOM 0 HA GLN A 8 8.303 -4.381 1.392 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.332 -4.193 1.458 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.248 -3.295 2.503 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.310 -5.515 3.299 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.574 -6.312 2.383 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.027 -6.319 5.273 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.501 -5.729 6.048 1.00 0.00 H new ATOM 136 N VAL A 9 8.257 -2.206 0.264 1.00 0.00 N ATOM 137 CA VAL A 9 8.070 -0.984 -0.508 1.00 0.00 C ATOM 138 C VAL A 9 7.959 0.225 0.408 1.00 0.00 C ATOM 139 O VAL A 9 7.949 0.091 1.635 1.00 0.00 O ATOM 140 CB VAL A 9 6.802 -1.052 -1.388 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.989 -2.038 -2.532 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.587 -1.428 -0.551 1.00 0.00 C ATOM 0 H VAL A 9 7.564 -2.344 1.000 1.00 0.00 H new ATOM 0 HA VAL A 9 8.945 -0.884 -1.151 1.00 0.00 H new ATOM 0 HB VAL A 9 6.633 -0.064 -1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.083 -2.069 -3.138 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.829 -1.722 -3.151 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.189 -3.030 -2.128 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.704 -1.471 -1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.750 -2.403 -0.091 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.436 -0.680 0.228 1.00 0.00 H new ATOM 152 N VAL A 10 7.880 1.404 -0.191 1.00 0.00 N ATOM 153 CA VAL A 10 7.705 2.633 0.564 1.00 0.00 C ATOM 154 C VAL A 10 6.272 3.123 0.433 1.00 0.00 C ATOM 155 O VAL A 10 5.766 3.273 -0.676 1.00 0.00 O ATOM 156 CB VAL A 10 8.649 3.750 0.069 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.500 5.004 0.918 1.00 0.00 C ATOM 158 CG2 VAL A 10 10.091 3.277 0.068 1.00 0.00 C ATOM 0 H VAL A 10 7.935 1.534 -1.201 1.00 0.00 H new ATOM 0 HA VAL A 10 7.942 2.409 1.604 1.00 0.00 H new ATOM 0 HB VAL A 10 8.368 3.996 -0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.176 5.776 0.549 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.472 5.363 0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.745 4.773 1.955 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.737 4.081 -0.284 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.382 2.995 1.080 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.191 2.415 -0.592 1.00 0.00 H new ATOM 168 N VAL A 11 5.612 3.349 1.552 1.00 0.00 N ATOM 169 CA VAL A 11 4.300 3.969 1.527 1.00 0.00 C ATOM 170 C VAL A 11 4.465 5.467 1.312 1.00 0.00 C ATOM 171 O VAL A 11 4.746 6.209 2.258 1.00 0.00 O ATOM 172 CB VAL A 11 3.516 3.699 2.826 1.00 0.00 C ATOM 173 CG1 VAL A 11 2.109 4.278 2.742 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.470 2.205 3.109 1.00 0.00 C ATOM 0 H VAL A 11 5.958 3.115 2.483 1.00 0.00 H new ATOM 0 HA VAL A 11 3.726 3.534 0.708 1.00 0.00 H new ATOM 0 HB VAL A 11 4.031 4.193 3.650 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.576 4.074 3.671 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.168 5.355 2.586 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.576 3.819 1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.914 2.026 4.029 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.978 1.693 2.282 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.485 1.824 3.219 1.00 0.00 H new ATOM 184 N SER A 12 4.335 5.890 0.056 1.00 0.00 N ATOM 185 CA SER A 12 4.589 7.270 -0.335 1.00 0.00 C ATOM 186 C SER A 12 3.706 8.233 0.438 1.00 0.00 C ATOM 187 O SER A 12 4.204 9.089 1.173 1.00 0.00 O ATOM 188 CB SER A 12 4.349 7.442 -1.836 1.00 0.00 C ATOM 189 OG SER A 12 5.064 6.476 -2.581 1.00 0.00 O ATOM 0 H SER A 12 4.051 5.286 -0.715 1.00 0.00 H new ATOM 0 HA SER A 12 5.629 7.499 -0.103 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.284 7.354 -2.049 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.654 8.442 -2.144 1.00 0.00 H new ATOM 0 HG SER A 12 5.197 6.801 -3.496 1.00 0.00 H new ATOM 195 N ASN A 13 2.399 8.086 0.276 1.00 0.00 N ATOM 196 CA ASN A 13 1.449 8.959 0.938 1.00 0.00 C ATOM 197 C ASN A 13 0.029 8.467 0.706 1.00 0.00 C ATOM 198 O ASN A 13 -0.246 7.756 -0.264 1.00 0.00 O ATOM 199 CB ASN A 13 1.584 10.397 0.417 1.00 0.00 C ATOM 200 CG ASN A 13 0.820 11.401 1.261 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.683 11.236 2.475 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.323 12.450 0.627 1.00 0.00 N ATOM 0 H ASN A 13 1.974 7.367 -0.310 1.00 0.00 H new ATOM 0 HA ASN A 13 1.664 8.947 2.007 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.638 10.674 0.396 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.222 10.442 -0.610 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.196 13.160 1.144 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.459 12.549 -0.379 1.00 0.00 H new ATOM 209 N LYS A 14 -0.853 8.829 1.619 1.00 0.00 N ATOM 210 CA LYS A 14 -2.274 8.592 1.463 1.00 0.00 C ATOM 211 C LYS A 14 -2.874 9.710 0.622 1.00 0.00 C ATOM 212 O LYS A 14 -2.772 10.883 0.979 1.00 0.00 O ATOM 213 CB LYS A 14 -2.950 8.541 2.836 1.00 0.00 C ATOM 214 CG LYS A 14 -2.473 9.635 3.783 1.00 0.00 C ATOM 215 CD LYS A 14 -3.625 10.265 4.545 1.00 0.00 C ATOM 216 CE LYS A 14 -4.599 10.953 3.603 1.00 0.00 C ATOM 217 NZ LYS A 14 -5.739 11.573 4.323 1.00 0.00 N ATOM 0 H LYS A 14 -0.603 9.296 2.490 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.434 7.636 0.964 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.029 8.628 2.706 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.761 7.569 3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.756 9.217 4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.949 10.404 3.215 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.148 9.498 5.116 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.237 10.988 5.262 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.071 11.719 3.035 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.978 10.228 2.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.520 11.741 3.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.060 10.936 5.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.437 12.478 4.737 1.00 0.00 H new ATOM 231 N ARG A 15 -3.488 9.360 -0.493 1.00 0.00 N ATOM 232 CA ARG A 15 -3.995 10.366 -1.409 1.00 0.00 C ATOM 233 C ARG A 15 -5.493 10.217 -1.615 1.00 0.00 C ATOM 234 O ARG A 15 -6.019 9.105 -1.700 1.00 0.00 O ATOM 235 CB ARG A 15 -3.261 10.278 -2.752 1.00 0.00 C ATOM 236 CG ARG A 15 -1.765 10.524 -2.639 1.00 0.00 C ATOM 237 CD ARG A 15 -1.068 10.404 -3.986 1.00 0.00 C ATOM 238 NE ARG A 15 0.375 10.640 -3.874 1.00 0.00 N ATOM 239 CZ ARG A 15 1.300 10.041 -4.632 1.00 0.00 C ATOM 240 NH1 ARG A 15 0.940 9.201 -5.592 1.00 0.00 N ATOM 241 NH2 ARG A 15 2.588 10.280 -4.434 1.00 0.00 N ATOM 0 H ARG A 15 -3.647 8.396 -0.785 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.812 11.346 -0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.428 9.292 -3.185 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.690 11.005 -3.441 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.590 11.518 -2.227 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.331 9.809 -1.940 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.243 9.411 -4.399 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.501 11.120 -4.684 1.00 0.00 H new ATOM 0 HE ARG A 15 0.695 11.306 -3.171 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.048 9.008 -5.757 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.651 8.748 -6.166 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.880 10.925 -3.699 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.288 9.819 -5.016 1.00 0.00 H new ATOM 255 N GLU A 16 -6.182 11.344 -1.669 1.00 0.00 N ATOM 256 CA GLU A 16 -7.598 11.350 -1.987 1.00 0.00 C ATOM 257 C GLU A 16 -7.769 11.465 -3.496 1.00 0.00 C ATOM 258 O GLU A 16 -7.731 12.561 -4.061 1.00 0.00 O ATOM 259 CB GLU A 16 -8.342 12.494 -1.285 1.00 0.00 C ATOM 260 CG GLU A 16 -8.393 12.393 0.237 1.00 0.00 C ATOM 261 CD GLU A 16 -7.112 12.832 0.925 1.00 0.00 C ATOM 262 OE1 GLU A 16 -6.305 13.559 0.298 1.00 0.00 O ATOM 263 OE2 GLU A 16 -6.922 12.480 2.109 1.00 0.00 O ATOM 0 H GLU A 16 -5.783 12.267 -1.497 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.031 10.416 -1.628 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.866 13.437 -1.556 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.363 12.531 -1.666 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.219 13.002 0.605 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.609 11.362 0.516 1.00 0.00 H new ATOM 270 N LYS A 17 -7.915 10.325 -4.143 1.00 0.00 N ATOM 271 CA LYS A 17 -8.033 10.276 -5.589 1.00 0.00 C ATOM 272 C LYS A 17 -9.505 10.345 -5.991 1.00 0.00 C ATOM 273 O LYS A 17 -10.347 9.728 -5.340 1.00 0.00 O ATOM 274 CB LYS A 17 -7.408 8.982 -6.113 1.00 0.00 C ATOM 275 CG LYS A 17 -7.082 9.004 -7.597 1.00 0.00 C ATOM 276 CD LYS A 17 -7.142 7.609 -8.188 1.00 0.00 C ATOM 277 CE LYS A 17 -8.568 7.088 -8.189 1.00 0.00 C ATOM 278 NZ LYS A 17 -8.632 5.631 -8.451 1.00 0.00 N ATOM 0 H LYS A 17 -7.955 9.414 -3.687 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.507 11.127 -6.022 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.494 8.781 -5.555 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.091 8.156 -5.915 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.785 9.654 -8.118 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.088 9.424 -7.748 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.754 7.623 -9.206 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.504 6.937 -7.613 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.032 7.303 -7.226 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.146 7.617 -8.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.623 5.317 -8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.229 5.429 -9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.089 5.123 -7.724 1.00 0.00 H new ATOM 580 N ARG A 37 -13.349 6.144 0.796 1.00 0.00 N ATOM 581 CA ARG A 37 -12.405 5.109 0.416 1.00 0.00 C ATOM 582 C ARG A 37 -11.150 5.761 -0.140 1.00 0.00 C ATOM 583 O ARG A 37 -11.115 6.160 -1.303 1.00 0.00 O ATOM 584 CB ARG A 37 -13.011 4.162 -0.624 1.00 0.00 C ATOM 585 CG ARG A 37 -14.271 3.453 -0.154 1.00 0.00 C ATOM 586 CD ARG A 37 -14.817 2.513 -1.220 1.00 0.00 C ATOM 587 NE ARG A 37 -15.022 3.192 -2.499 1.00 0.00 N ATOM 588 CZ ARG A 37 -16.188 3.704 -2.896 1.00 0.00 C ATOM 589 NH1 ARG A 37 -17.270 3.574 -2.136 1.00 0.00 N ATOM 590 NH2 ARG A 37 -16.276 4.321 -4.067 1.00 0.00 N ATOM 0 HA ARG A 37 -12.157 4.519 1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -13.240 4.729 -1.526 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.266 3.415 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.055 2.889 0.753 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.030 4.192 0.104 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.126 1.682 -1.358 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.762 2.089 -0.880 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.223 3.280 -3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.211 3.081 -1.245 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.160 3.967 -2.444 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.452 4.404 -4.663 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.167 4.713 -4.371 1.00 0.00 H new ATOM 604 N TYR A 38 -10.146 5.902 0.708 1.00 0.00 N ATOM 605 CA TYR A 38 -8.898 6.542 0.322 1.00 0.00 C ATOM 606 C TYR A 38 -8.042 5.565 -0.466 1.00 0.00 C ATOM 607 O TYR A 38 -8.296 4.363 -0.448 1.00 0.00 O ATOM 608 CB TYR A 38 -8.129 7.004 1.564 1.00 0.00 C ATOM 609 CG TYR A 38 -8.964 7.789 2.550 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.679 7.141 3.549 1.00 0.00 C ATOM 611 CD2 TYR A 38 -9.040 9.174 2.482 1.00 0.00 C ATOM 612 CE1 TYR A 38 -10.443 7.848 4.454 1.00 0.00 C ATOM 613 CE2 TYR A 38 -9.802 9.889 3.385 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.503 9.220 4.367 1.00 0.00 C ATOM 615 OH TYR A 38 -11.265 9.926 5.269 1.00 0.00 O ATOM 0 H TYR A 38 -10.171 5.580 1.675 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.128 7.409 -0.297 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.716 6.130 2.068 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.286 7.618 1.248 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.636 6.064 3.618 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -8.495 9.700 1.712 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.991 7.328 5.226 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -9.849 10.966 3.323 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.201 10.884 5.073 1.00 0.00 H new ATOM 625 N GLU A 39 -7.035 6.070 -1.152 1.00 0.00 N ATOM 626 CA GLU A 39 -6.108 5.210 -1.863 1.00 0.00 C ATOM 627 C GLU A 39 -4.679 5.585 -1.492 1.00 0.00 C ATOM 628 O GLU A 39 -4.360 6.763 -1.319 1.00 0.00 O ATOM 629 CB GLU A 39 -6.326 5.294 -3.381 1.00 0.00 C ATOM 630 CG GLU A 39 -7.760 5.008 -3.807 1.00 0.00 C ATOM 631 CD GLU A 39 -7.886 4.575 -5.257 1.00 0.00 C ATOM 632 OE1 GLU A 39 -7.163 5.110 -6.122 1.00 0.00 O ATOM 633 OE2 GLU A 39 -8.714 3.682 -5.542 1.00 0.00 O ATOM 0 H GLU A 39 -6.838 7.068 -1.232 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.290 4.176 -1.568 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -6.045 6.289 -3.726 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.661 4.586 -3.875 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.172 4.229 -3.166 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.363 5.902 -3.649 1.00 0.00 H new ATOM 640 N ALA A 40 -3.827 4.587 -1.350 1.00 0.00 N ATOM 641 CA ALA A 40 -2.454 4.824 -0.937 1.00 0.00 C ATOM 642 C ALA A 40 -1.485 4.362 -2.007 1.00 0.00 C ATOM 643 O ALA A 40 -1.643 3.282 -2.578 1.00 0.00 O ATOM 644 CB ALA A 40 -2.162 4.122 0.380 1.00 0.00 C ATOM 0 H ALA A 40 -4.059 3.607 -1.514 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.323 5.897 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.129 4.312 0.672 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.833 4.501 1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.315 3.049 0.262 1.00 0.00 H new ATOM 650 N SER A 41 -0.492 5.185 -2.279 1.00 0.00 N ATOM 651 CA SER A 41 0.492 4.879 -3.295 1.00 0.00 C ATOM 652 C SER A 41 1.717 4.214 -2.680 1.00 0.00 C ATOM 653 O SER A 41 2.276 4.705 -1.694 1.00 0.00 O ATOM 654 CB SER A 41 0.894 6.158 -4.027 1.00 0.00 C ATOM 655 OG SER A 41 -0.249 6.825 -4.542 1.00 0.00 O ATOM 0 H SER A 41 -0.346 6.077 -1.806 1.00 0.00 H new ATOM 0 HA SER A 41 0.051 4.182 -4.008 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.430 6.819 -3.346 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.577 5.917 -4.841 1.00 0.00 H new ATOM 0 HG SER A 41 -0.619 6.311 -5.290 1.00 0.00 H new ATOM 661 N PHE A 42 2.112 3.092 -3.255 1.00 0.00 N ATOM 662 CA PHE A 42 3.310 2.393 -2.835 1.00 0.00 C ATOM 663 C PHE A 42 4.426 2.664 -3.829 1.00 0.00 C ATOM 664 O PHE A 42 4.244 2.517 -5.041 1.00 0.00 O ATOM 665 CB PHE A 42 3.049 0.889 -2.727 1.00 0.00 C ATOM 666 CG PHE A 42 1.995 0.533 -1.717 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.315 0.412 -0.376 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.681 0.324 -2.109 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.349 0.086 0.555 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.290 -0.003 -1.182 1.00 0.00 C ATOM 671 CZ PHE A 42 0.045 -0.121 0.153 1.00 0.00 C ATOM 0 H PHE A 42 1.613 2.643 -4.023 1.00 0.00 H new ATOM 0 HA PHE A 42 3.606 2.756 -1.851 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.748 0.510 -3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.979 0.385 -2.463 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.333 0.575 -0.054 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.414 0.418 -3.151 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.614 -0.007 1.598 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.309 -0.166 -1.501 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.712 -0.375 0.881 1.00 0.00 H new ATOM 681 N LYS A 43 5.574 3.057 -3.311 1.00 0.00 N ATOM 682 CA LYS A 43 6.681 3.495 -4.136 1.00 0.00 C ATOM 683 C LYS A 43 7.644 2.344 -4.399 1.00 0.00 C ATOM 684 O LYS A 43 8.177 1.741 -3.459 1.00 0.00 O ATOM 685 CB LYS A 43 7.421 4.635 -3.439 1.00 0.00 C ATOM 686 CG LYS A 43 8.046 5.634 -4.392 1.00 0.00 C ATOM 687 CD LYS A 43 8.824 6.698 -3.639 1.00 0.00 C ATOM 688 CE LYS A 43 9.060 7.923 -4.502 1.00 0.00 C ATOM 689 NZ LYS A 43 7.804 8.688 -4.726 1.00 0.00 N ATOM 0 H LYS A 43 5.764 3.081 -2.309 1.00 0.00 H new ATOM 0 HA LYS A 43 6.287 3.843 -5.091 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.726 5.159 -2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.202 4.215 -2.805 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.710 5.115 -5.083 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.267 6.105 -4.992 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.277 6.984 -2.740 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.781 6.290 -3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.799 8.567 -4.025 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.476 7.617 -5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.757 8.995 -5.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.986 8.083 -4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.790 9.522 -4.105 1.00 0.00 H new ATOM 703 N PRO A 44 7.860 2.014 -5.681 1.00 0.00 N ATOM 704 CA PRO A 44 8.805 0.978 -6.084 1.00 0.00 C ATOM 705 C PRO A 44 10.246 1.437 -5.913 1.00 0.00 C ATOM 706 O PRO A 44 10.693 2.376 -6.574 1.00 0.00 O ATOM 707 CB PRO A 44 8.493 0.743 -7.572 1.00 0.00 C ATOM 708 CG PRO A 44 7.240 1.507 -7.851 1.00 0.00 C ATOM 709 CD PRO A 44 7.192 2.614 -6.841 1.00 0.00 C ATOM 0 HA PRO A 44 8.704 0.078 -5.478 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.311 1.090 -8.203 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.358 -0.318 -7.780 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.245 1.906 -8.866 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.364 0.864 -7.765 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.711 3.506 -7.192 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.168 2.910 -6.612 1.00 0.00 H new ATOM 717 N LEU A 45 10.965 0.771 -5.016 1.00 0.00 N ATOM 718 CA LEU A 45 12.360 1.102 -4.737 1.00 0.00 C ATOM 719 C LEU A 45 13.224 0.999 -5.989 1.00 0.00 C ATOM 720 O LEU A 45 14.158 1.772 -6.174 1.00 0.00 O ATOM 721 CB LEU A 45 12.914 0.177 -3.652 1.00 0.00 C ATOM 722 CG LEU A 45 12.330 0.384 -2.254 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.833 -0.690 -1.302 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.690 1.767 -1.731 1.00 0.00 C ATOM 0 H LEU A 45 10.602 -0.007 -4.465 1.00 0.00 H new ATOM 0 HA LEU A 45 12.390 2.135 -4.389 1.00 0.00 H new ATOM 0 HB2 LEU A 45 12.736 -0.855 -3.953 1.00 0.00 H new ATOM 0 HB3 LEU A 45 13.994 0.312 -3.600 1.00 0.00 H new ATOM 0 HG LEU A 45 11.245 0.307 -2.317 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.407 -0.527 -0.312 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.533 -1.671 -1.669 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.920 -0.643 -1.242 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.268 1.901 -0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.774 1.866 -1.682 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.286 2.526 -2.401 1.00 0.00 H new ATOM 736 N ASN A 46 12.894 0.057 -6.862 1.00 0.00 N ATOM 737 CA ASN A 46 13.704 -0.192 -8.051 1.00 0.00 C ATOM 738 C ASN A 46 13.220 0.636 -9.228 1.00 0.00 C ATOM 739 O ASN A 46 13.516 0.333 -10.383 1.00 0.00 O ATOM 740 CB ASN A 46 13.681 -1.679 -8.416 1.00 0.00 C ATOM 741 CG ASN A 46 14.074 -2.574 -7.256 1.00 0.00 C ATOM 742 OD1 ASN A 46 13.215 -3.050 -6.511 1.00 0.00 O ATOM 743 ND2 ASN A 46 15.367 -2.790 -7.081 1.00 0.00 N ATOM 0 H ASN A 46 12.076 -0.546 -6.772 1.00 0.00 H new ATOM 0 HA ASN A 46 14.728 0.102 -7.821 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.681 -1.950 -8.756 1.00 0.00 H new ATOM 0 HB3 ASN A 46 14.360 -1.854 -9.251 1.00 0.00 H new ATOM 0 HD21 ASN A 46 15.687 -3.370 -6.305 1.00 0.00 H new ATOM 0 HD22 ASN A 46 16.044 -2.376 -7.722 1.00 0.00 H new ATOM 750 N GLY A 47 12.497 1.696 -8.923 1.00 0.00 N ATOM 751 CA GLY A 47 11.948 2.547 -9.956 1.00 0.00 C ATOM 752 C GLY A 47 10.664 1.989 -10.536 1.00 0.00 C ATOM 753 O GLY A 47 10.498 0.774 -10.653 1.00 0.00 O ATOM 0 H GLY A 47 12.277 1.987 -7.970 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.758 3.538 -9.545 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.682 2.668 -10.753 1.00 0.00 H new ATOM 757 N GLY A 48 9.751 2.876 -10.890 1.00 0.00 N ATOM 758 CA GLY A 48 8.490 2.456 -11.458 1.00 0.00 C ATOM 759 C GLY A 48 7.376 3.416 -11.111 1.00 0.00 C ATOM 760 O GLY A 48 7.610 4.427 -10.445 1.00 0.00 O ATOM 0 H GLY A 48 9.861 3.885 -10.794 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.584 2.384 -12.541 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.240 1.460 -11.093 1.00 0.00 H new ATOM 764 N LEU A 49 6.170 3.110 -11.556 1.00 0.00 N ATOM 765 CA LEU A 49 5.013 3.927 -11.227 1.00 0.00 C ATOM 766 C LEU A 49 4.477 3.537 -9.860 1.00 0.00 C ATOM 767 O LEU A 49 4.434 2.354 -9.519 1.00 0.00 O ATOM 768 CB LEU A 49 3.922 3.773 -12.287 1.00 0.00 C ATOM 769 CG LEU A 49 4.293 4.287 -13.677 1.00 0.00 C ATOM 770 CD1 LEU A 49 3.176 3.997 -14.666 1.00 0.00 C ATOM 771 CD2 LEU A 49 4.591 5.779 -13.632 1.00 0.00 C ATOM 0 H LEU A 49 5.965 2.303 -12.145 1.00 0.00 H new ATOM 0 HA LEU A 49 5.321 4.972 -11.205 1.00 0.00 H new ATOM 0 HB2 LEU A 49 3.659 2.718 -12.365 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.030 4.300 -11.948 1.00 0.00 H new ATOM 0 HG LEU A 49 5.191 3.767 -14.009 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.456 4.370 -15.651 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.007 2.921 -14.719 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.262 4.492 -14.338 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.853 6.128 -14.631 1.00 0.00 H new ATOM 0 HD22 LEU A 49 3.710 6.316 -13.280 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.423 5.963 -12.953 1.00 0.00 H new ATOM 783 N GLU A 50 4.085 4.531 -9.077 1.00 0.00 N ATOM 784 CA GLU A 50 3.588 4.285 -7.730 1.00 0.00 C ATOM 785 C GLU A 50 2.261 3.541 -7.778 1.00 0.00 C ATOM 786 O GLU A 50 1.313 3.969 -8.442 1.00 0.00 O ATOM 787 CB GLU A 50 3.436 5.601 -6.962 1.00 0.00 C ATOM 788 CG GLU A 50 4.709 6.429 -6.935 1.00 0.00 C ATOM 789 CD GLU A 50 4.638 7.589 -5.963 1.00 0.00 C ATOM 790 OE1 GLU A 50 3.833 8.520 -6.190 1.00 0.00 O ATOM 791 OE2 GLU A 50 5.399 7.577 -4.976 1.00 0.00 O ATOM 0 H GLU A 50 4.101 5.514 -9.350 1.00 0.00 H new ATOM 0 HA GLU A 50 4.314 3.663 -7.206 1.00 0.00 H new ATOM 0 HB2 GLU A 50 2.638 6.189 -7.415 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.130 5.384 -5.939 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.548 5.787 -6.666 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.908 6.812 -7.936 1.00 0.00 H new ATOM 798 N LYS A 51 2.204 2.417 -7.076 1.00 0.00 N ATOM 799 CA LYS A 51 1.017 1.580 -7.071 1.00 0.00 C ATOM 800 C LYS A 51 0.006 2.115 -6.068 1.00 0.00 C ATOM 801 O LYS A 51 0.181 1.966 -4.863 1.00 0.00 O ATOM 802 CB LYS A 51 1.380 0.133 -6.715 1.00 0.00 C ATOM 803 CG LYS A 51 2.434 -0.486 -7.620 1.00 0.00 C ATOM 804 CD LYS A 51 2.689 -1.938 -7.243 1.00 0.00 C ATOM 805 CE LYS A 51 3.804 -2.558 -8.072 1.00 0.00 C ATOM 806 NZ LYS A 51 3.515 -2.521 -9.530 1.00 0.00 N ATOM 0 H LYS A 51 2.970 2.065 -6.502 1.00 0.00 H new ATOM 0 HA LYS A 51 0.579 1.597 -8.069 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.738 0.103 -5.686 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.478 -0.477 -6.757 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.107 -0.428 -8.658 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.362 0.081 -7.546 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.948 -1.997 -6.186 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.773 -2.514 -7.380 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.736 -2.028 -7.876 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.953 -3.592 -7.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.234 -3.072 -10.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.575 -2.929 -9.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.533 -1.536 -9.863 1.00 0.00 H new ATOM 820 N THR A 52 -1.034 2.756 -6.569 1.00 0.00 N ATOM 821 CA THR A 52 -2.049 3.341 -5.711 1.00 0.00 C ATOM 822 C THR A 52 -3.236 2.394 -5.561 1.00 0.00 C ATOM 823 O THR A 52 -4.010 2.196 -6.500 1.00 0.00 O ATOM 824 CB THR A 52 -2.525 4.690 -6.284 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.385 5.490 -6.637 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.380 5.442 -5.276 1.00 0.00 C ATOM 0 H THR A 52 -1.198 2.885 -7.567 1.00 0.00 H new ATOM 0 HA THR A 52 -1.608 3.509 -4.728 1.00 0.00 H new ATOM 0 HB THR A 52 -3.131 4.493 -7.169 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.688 6.347 -7.003 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.702 6.390 -5.707 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.255 4.843 -5.022 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.797 5.633 -4.375 1.00 0.00 H new ATOM 834 N PHE A 53 -3.363 1.794 -4.385 1.00 0.00 N ATOM 835 CA PHE A 53 -4.443 0.852 -4.119 1.00 0.00 C ATOM 836 C PHE A 53 -5.447 1.452 -3.144 1.00 0.00 C ATOM 837 O PHE A 53 -5.096 2.306 -2.330 1.00 0.00 O ATOM 838 CB PHE A 53 -3.893 -0.465 -3.569 1.00 0.00 C ATOM 839 CG PHE A 53 -2.992 -1.188 -4.529 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.497 -1.725 -5.702 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.641 -1.329 -4.259 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.671 -2.389 -6.589 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.810 -1.993 -5.141 1.00 0.00 C ATOM 844 CZ PHE A 53 -1.327 -2.524 -6.308 1.00 0.00 C ATOM 0 H PHE A 53 -2.731 1.943 -3.599 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.951 0.645 -5.061 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.344 -0.264 -2.649 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.727 -1.116 -3.306 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.549 -1.624 -5.926 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.232 -0.915 -3.349 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -3.077 -2.802 -7.501 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.242 -2.097 -4.919 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.680 -3.044 -6.999 1.00 0.00 H new ATOM 854 N ARG A 54 -6.687 0.995 -3.227 1.00 0.00 N ATOM 855 CA ARG A 54 -7.770 1.569 -2.441 1.00 0.00 C ATOM 856 C ARG A 54 -7.840 0.932 -1.057 1.00 0.00 C ATOM 857 O ARG A 54 -7.587 -0.263 -0.895 1.00 0.00 O ATOM 858 CB ARG A 54 -9.091 1.386 -3.179 1.00 0.00 C ATOM 859 CG ARG A 54 -10.189 2.325 -2.715 1.00 0.00 C ATOM 860 CD ARG A 54 -11.399 2.234 -3.624 1.00 0.00 C ATOM 861 NE ARG A 54 -11.030 2.409 -5.030 1.00 0.00 N ATOM 862 CZ ARG A 54 -11.718 1.895 -6.050 1.00 0.00 C ATOM 863 NH1 ARG A 54 -12.817 1.188 -5.827 1.00 0.00 N ATOM 864 NH2 ARG A 54 -11.293 2.070 -7.296 1.00 0.00 N ATOM 0 H ARG A 54 -6.970 0.225 -3.833 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.577 2.634 -2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.924 1.537 -4.246 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.428 0.357 -3.051 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.477 2.077 -1.693 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.816 3.349 -2.701 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.882 1.266 -3.492 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.126 2.995 -3.340 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.196 2.957 -5.242 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.140 1.035 -4.872 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.340 0.797 -6.611 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.439 2.598 -7.474 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.821 1.676 -8.075 1.00 0.00 H new ATOM 878 N LEU A 55 -8.191 1.738 -0.067 1.00 0.00 N ATOM 879 CA LEU A 55 -8.201 1.298 1.319 1.00 0.00 C ATOM 880 C LEU A 55 -9.520 1.632 2.004 1.00 0.00 C ATOM 881 O LEU A 55 -10.214 2.577 1.626 1.00 0.00 O ATOM 882 CB LEU A 55 -7.070 1.984 2.084 1.00 0.00 C ATOM 883 CG LEU A 55 -5.664 1.743 1.542 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.674 2.636 2.262 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.272 0.281 1.694 1.00 0.00 C ATOM 0 H LEU A 55 -8.475 2.709 -0.200 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.069 0.216 1.322 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -7.258 3.058 2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.102 1.650 3.121 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.652 1.987 0.480 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.672 2.459 1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.945 3.680 2.106 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.691 2.412 3.329 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.266 0.131 1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.295 0.006 2.748 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.974 -0.343 1.141 1.00 0.00 H new ATOM 897 N GLN A 56 -9.854 0.840 3.010 1.00 0.00 N ATOM 898 CA GLN A 56 -10.936 1.168 3.929 1.00 0.00 C ATOM 899 C GLN A 56 -10.349 1.965 5.086 1.00 0.00 C ATOM 900 O GLN A 56 -9.135 1.966 5.262 1.00 0.00 O ATOM 901 CB GLN A 56 -11.592 -0.108 4.463 1.00 0.00 C ATOM 902 CG GLN A 56 -12.226 -0.976 3.390 1.00 0.00 C ATOM 903 CD GLN A 56 -12.682 -2.318 3.931 1.00 0.00 C ATOM 904 OE1 GLN A 56 -12.085 -2.862 4.862 1.00 0.00 O ATOM 905 NE2 GLN A 56 -13.745 -2.859 3.361 1.00 0.00 N ATOM 0 H GLN A 56 -9.387 -0.044 3.213 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.697 1.750 3.409 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.842 -0.695 4.993 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.355 0.166 5.191 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -13.079 -0.452 2.959 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.509 -1.136 2.585 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -14.212 -2.378 2.593 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -14.098 -3.758 3.690 1.00 0.00 H new ATOM 914 N ALA A 57 -11.187 2.633 5.869 1.00 0.00 N ATOM 915 CA ALA A 57 -10.710 3.405 7.017 1.00 0.00 C ATOM 916 C ALA A 57 -9.908 2.524 7.981 1.00 0.00 C ATOM 917 O ALA A 57 -8.880 2.945 8.518 1.00 0.00 O ATOM 918 CB ALA A 57 -11.877 4.061 7.739 1.00 0.00 C ATOM 0 H ALA A 57 -12.198 2.658 5.733 1.00 0.00 H new ATOM 0 HA ALA A 57 -10.047 4.186 6.645 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.504 4.631 8.590 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.399 4.730 7.055 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.566 3.293 8.091 1.00 0.00 H new ATOM 924 N GLN A 58 -10.382 1.298 8.180 1.00 0.00 N ATOM 925 CA GLN A 58 -9.698 0.331 9.034 1.00 0.00 C ATOM 926 C GLN A 58 -8.315 -0.003 8.472 1.00 0.00 C ATOM 927 O GLN A 58 -7.328 -0.040 9.205 1.00 0.00 O ATOM 928 CB GLN A 58 -10.548 -0.937 9.161 1.00 0.00 C ATOM 929 CG GLN A 58 -9.949 -2.002 10.067 1.00 0.00 C ATOM 930 CD GLN A 58 -10.841 -3.223 10.181 1.00 0.00 C ATOM 931 OE1 GLN A 58 -10.741 -4.155 9.383 1.00 0.00 O ATOM 932 NE2 GLN A 58 -11.719 -3.228 11.173 1.00 0.00 N ATOM 0 H GLN A 58 -11.243 0.948 7.759 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.562 0.768 10.023 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.532 -0.664 9.541 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.696 -1.362 8.168 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -8.975 -2.300 9.680 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -9.783 -1.582 11.059 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -11.770 -2.435 11.813 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -12.344 -4.024 11.297 1.00 0.00 H new ATOM 941 N GLN A 59 -8.249 -0.226 7.162 1.00 0.00 N ATOM 942 CA GLN A 59 -6.983 -0.516 6.489 1.00 0.00 C ATOM 943 C GLN A 59 -6.088 0.721 6.512 1.00 0.00 C ATOM 944 O GLN A 59 -4.880 0.632 6.702 1.00 0.00 O ATOM 945 CB GLN A 59 -7.239 -0.939 5.038 1.00 0.00 C ATOM 946 CG GLN A 59 -8.210 -2.103 4.896 1.00 0.00 C ATOM 947 CD GLN A 59 -7.674 -3.396 5.477 1.00 0.00 C ATOM 948 OE1 GLN A 59 -6.469 -3.641 5.474 1.00 0.00 O ATOM 949 NE2 GLN A 59 -8.568 -4.233 5.978 1.00 0.00 N ATOM 0 H GLN A 59 -9.059 -0.212 6.543 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.486 -1.332 7.014 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.628 -0.085 4.484 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.290 -1.212 4.577 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -9.147 -1.850 5.391 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.438 -2.252 3.841 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -9.559 -3.991 5.961 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.266 -5.120 6.381 1.00 0.00 H new ATOM 958 N TYR A 60 -6.723 1.870 6.330 1.00 0.00 N ATOM 959 CA TYR A 60 -6.071 3.177 6.334 1.00 0.00 C ATOM 960 C TYR A 60 -5.274 3.404 7.620 1.00 0.00 C ATOM 961 O TYR A 60 -4.229 4.052 7.603 1.00 0.00 O ATOM 962 CB TYR A 60 -7.171 4.235 6.159 1.00 0.00 C ATOM 963 CG TYR A 60 -6.758 5.681 6.309 1.00 0.00 C ATOM 964 CD1 TYR A 60 -6.175 6.374 5.257 1.00 0.00 C ATOM 965 CD2 TYR A 60 -7.000 6.366 7.493 1.00 0.00 C ATOM 966 CE1 TYR A 60 -5.837 7.707 5.384 1.00 0.00 C ATOM 967 CE2 TYR A 60 -6.673 7.701 7.626 1.00 0.00 C ATOM 968 CZ TYR A 60 -6.092 8.366 6.571 1.00 0.00 C ATOM 969 OH TYR A 60 -5.779 9.703 6.693 1.00 0.00 O ATOM 0 H TYR A 60 -7.729 1.923 6.172 1.00 0.00 H new ATOM 0 HA TYR A 60 -5.349 3.242 5.520 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.609 4.108 5.169 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -7.958 4.030 6.885 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -5.983 5.863 4.325 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.452 5.845 8.324 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -5.376 8.231 4.560 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -6.872 8.220 8.552 1.00 0.00 H new ATOM 0 HH TYR A 60 -6.022 10.015 7.589 1.00 0.00 H new ATOM 979 N HIS A 61 -5.766 2.855 8.727 1.00 0.00 N ATOM 980 CA HIS A 61 -5.070 2.954 10.010 1.00 0.00 C ATOM 981 C HIS A 61 -3.719 2.232 9.967 1.00 0.00 C ATOM 982 O HIS A 61 -2.775 2.627 10.649 1.00 0.00 O ATOM 983 CB HIS A 61 -5.941 2.373 11.135 1.00 0.00 C ATOM 984 CG HIS A 61 -5.280 2.364 12.486 1.00 0.00 C ATOM 985 ND1 HIS A 61 -5.420 3.384 13.403 1.00 0.00 N ATOM 986 CD2 HIS A 61 -4.474 1.448 13.072 1.00 0.00 C ATOM 987 CE1 HIS A 61 -4.726 3.097 14.488 1.00 0.00 C ATOM 988 NE2 HIS A 61 -4.143 1.927 14.314 1.00 0.00 N ATOM 0 H HIS A 61 -6.644 2.337 8.763 1.00 0.00 H new ATOM 0 HA HIS A 61 -4.885 4.010 10.209 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -6.864 2.949 11.199 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -6.220 1.352 10.873 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -4.151 0.512 12.641 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -4.649 3.716 15.370 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -3.544 1.456 14.992 1.00 0.00 H new ATOM 997 N ALA A 62 -3.630 1.184 9.162 1.00 0.00 N ATOM 998 CA ALA A 62 -2.435 0.350 9.124 1.00 0.00 C ATOM 999 C ALA A 62 -1.421 0.874 8.114 1.00 0.00 C ATOM 1000 O ALA A 62 -0.300 0.371 8.025 1.00 0.00 O ATOM 1001 CB ALA A 62 -2.808 -1.088 8.799 1.00 0.00 C ATOM 0 H ALA A 62 -4.371 0.890 8.525 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.972 0.384 10.110 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.907 -1.701 8.774 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.485 -1.470 9.563 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.300 -1.126 7.827 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.813 1.886 7.357 1.00 0.00 N ATOM 1008 CA LEU A 63 -0.937 2.460 6.351 1.00 0.00 C ATOM 1009 C LEU A 63 -0.176 3.654 6.906 1.00 0.00 C ATOM 1010 O LEU A 63 -0.648 4.790 6.858 1.00 0.00 O ATOM 1011 CB LEU A 63 -1.723 2.860 5.099 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.849 1.772 4.028 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -0.479 1.375 3.516 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -2.585 0.554 4.564 1.00 0.00 C ATOM 0 H LEU A 63 -2.731 2.326 7.421 1.00 0.00 H new ATOM 0 HA LEU A 63 -0.213 1.695 6.069 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -2.724 3.166 5.402 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -1.244 3.732 4.653 1.00 0.00 H new ATOM 0 HG LEU A 63 -2.431 2.180 3.202 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.585 0.601 2.756 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.013 2.245 3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.121 0.993 4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.659 -0.201 3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.039 0.143 5.413 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -3.586 0.845 4.883 1.00 0.00 H new ATOM 1026 N THR A 64 0.996 3.384 7.455 1.00 0.00 N ATOM 1027 CA THR A 64 1.841 4.433 7.992 1.00 0.00 C ATOM 1028 C THR A 64 2.755 4.992 6.904 1.00 0.00 C ATOM 1029 O THR A 64 3.642 4.301 6.404 1.00 0.00 O ATOM 1030 CB THR A 64 2.685 3.909 9.169 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.834 3.250 10.115 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.428 5.045 9.859 1.00 0.00 C ATOM 0 H THR A 64 1.383 2.444 7.540 1.00 0.00 H new ATOM 0 HA THR A 64 1.195 5.232 8.357 1.00 0.00 H new ATOM 0 HB THR A 64 3.419 3.205 8.777 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.373 2.916 10.862 1.00 0.00 H new ATOM 0 HG21 THR A 64 4.016 4.646 10.686 1.00 0.00 H new ATOM 0 HG22 THR A 64 4.091 5.533 9.145 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.710 5.770 10.241 1.00 0.00 H new ATOM 1040 N VAL A 65 2.514 6.238 6.524 1.00 0.00 N ATOM 1041 CA VAL A 65 3.308 6.896 5.497 1.00 0.00 C ATOM 1042 C VAL A 65 4.766 7.029 5.922 1.00 0.00 C ATOM 1043 O VAL A 65 5.074 7.558 6.993 1.00 0.00 O ATOM 1044 CB VAL A 65 2.726 8.280 5.149 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.701 9.099 4.318 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.415 8.108 4.404 1.00 0.00 C ATOM 0 H VAL A 65 1.770 6.817 6.914 1.00 0.00 H new ATOM 0 HA VAL A 65 3.269 6.270 4.606 1.00 0.00 H new ATOM 0 HB VAL A 65 2.548 8.821 6.078 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.259 10.069 4.090 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.625 9.244 4.878 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.919 8.572 3.389 1.00 0.00 H new ATOM 0 HG21 VAL A 65 1.005 9.088 4.159 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.589 7.547 3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.708 7.566 5.032 1.00 0.00 H new ATOM 1056 N GLY A 66 5.655 6.531 5.073 1.00 0.00 N ATOM 1057 CA GLY A 66 7.068 6.551 5.377 1.00 0.00 C ATOM 1058 C GLY A 66 7.537 5.238 5.964 1.00 0.00 C ATOM 1059 O GLY A 66 8.716 4.890 5.869 1.00 0.00 O ATOM 0 H GLY A 66 5.418 6.111 4.174 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.632 6.765 4.469 1.00 0.00 H new ATOM 0 HA3 GLY A 66 7.277 7.358 6.079 1.00 0.00 H new ATOM 1063 N ASP A 67 6.616 4.492 6.556 1.00 0.00 N ATOM 1064 CA ASP A 67 6.970 3.224 7.182 1.00 0.00 C ATOM 1065 C ASP A 67 7.128 2.146 6.123 1.00 0.00 C ATOM 1066 O ASP A 67 6.153 1.526 5.695 1.00 0.00 O ATOM 1067 CB ASP A 67 5.926 2.802 8.224 1.00 0.00 C ATOM 1068 CG ASP A 67 6.326 1.539 8.967 1.00 0.00 C ATOM 1069 OD1 ASP A 67 7.469 1.476 9.468 1.00 0.00 O ATOM 1070 OD2 ASP A 67 5.496 0.607 9.072 1.00 0.00 O ATOM 0 H ASP A 67 5.628 4.738 6.617 1.00 0.00 H new ATOM 0 HA ASP A 67 7.920 3.357 7.700 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.784 3.612 8.940 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.968 2.641 7.730 1.00 0.00 H new ATOM 1075 N GLN A 68 8.357 1.976 5.659 1.00 0.00 N ATOM 1076 CA GLN A 68 8.672 0.945 4.682 1.00 0.00 C ATOM 1077 C GLN A 68 8.346 -0.427 5.253 1.00 0.00 C ATOM 1078 O GLN A 68 8.701 -0.730 6.393 1.00 0.00 O ATOM 1079 CB GLN A 68 10.149 1.007 4.294 1.00 0.00 C ATOM 1080 CG GLN A 68 10.604 2.379 3.824 1.00 0.00 C ATOM 1081 CD GLN A 68 12.074 2.409 3.457 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.876 1.642 3.989 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.445 3.311 2.565 1.00 0.00 N ATOM 0 H GLN A 68 9.156 2.542 5.945 1.00 0.00 H new ATOM 0 HA GLN A 68 8.070 1.117 3.790 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.753 0.708 5.151 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.338 0.281 3.503 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.011 2.679 2.960 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.414 3.110 4.610 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.751 3.929 2.146 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.426 3.389 2.296 1.00 0.00 H new ATOM 1092 N GLY A 69 7.702 -1.259 4.459 1.00 0.00 N ATOM 1093 CA GLY A 69 7.272 -2.549 4.947 1.00 0.00 C ATOM 1094 C GLY A 69 6.972 -3.514 3.828 1.00 0.00 C ATOM 1095 O GLY A 69 7.029 -3.148 2.652 1.00 0.00 O ATOM 0 H GLY A 69 7.468 -1.066 3.485 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.047 -2.969 5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.382 -2.423 5.564 1.00 0.00 H new ATOM 1099 N THR A 70 6.649 -4.740 4.194 1.00 0.00 N ATOM 1100 CA THR A 70 6.474 -5.809 3.233 1.00 0.00 C ATOM 1101 C THR A 70 5.119 -5.712 2.537 1.00 0.00 C ATOM 1102 O THR A 70 4.092 -5.461 3.170 1.00 0.00 O ATOM 1103 CB THR A 70 6.608 -7.176 3.931 1.00 0.00 C ATOM 1104 OG1 THR A 70 7.784 -7.181 4.754 1.00 0.00 O ATOM 1105 CG2 THR A 70 6.700 -8.304 2.914 1.00 0.00 C ATOM 0 H THR A 70 6.501 -5.021 5.163 1.00 0.00 H new ATOM 0 HA THR A 70 7.253 -5.711 2.476 1.00 0.00 H new ATOM 0 HB THR A 70 5.721 -7.335 4.544 1.00 0.00 H new ATOM 0 HG1 THR A 70 7.868 -8.050 5.199 1.00 0.00 H new ATOM 0 HG21 THR A 70 6.794 -9.257 3.435 1.00 0.00 H new ATOM 0 HG22 THR A 70 5.800 -8.314 2.299 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.572 -8.151 2.278 1.00 0.00 H new ATOM 1113 N LEU A 71 5.125 -5.916 1.230 1.00 0.00 N ATOM 1114 CA LEU A 71 3.908 -5.877 0.445 1.00 0.00 C ATOM 1115 C LEU A 71 3.659 -7.242 -0.186 1.00 0.00 C ATOM 1116 O LEU A 71 4.528 -7.791 -0.864 1.00 0.00 O ATOM 1117 CB LEU A 71 4.019 -4.808 -0.646 1.00 0.00 C ATOM 1118 CG LEU A 71 2.755 -4.591 -1.480 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.633 -4.041 -0.617 1.00 0.00 C ATOM 1120 CD2 LEU A 71 3.038 -3.656 -2.644 1.00 0.00 C ATOM 0 H LEU A 71 5.968 -6.112 0.689 1.00 0.00 H new ATOM 0 HA LEU A 71 3.072 -5.626 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.293 -3.862 -0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.834 -5.080 -1.316 1.00 0.00 H new ATOM 0 HG LEU A 71 2.440 -5.554 -1.881 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.743 -3.893 -1.228 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.411 -4.746 0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.939 -3.088 -0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 71 2.127 -3.513 -3.226 1.00 0.00 H new ATOM 0 HD22 LEU A 71 3.379 -2.694 -2.263 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.810 -4.089 -3.279 1.00 0.00 H new ATOM 1132 N SER A 72 2.481 -7.789 0.067 1.00 0.00 N ATOM 1133 CA SER A 72 2.099 -9.085 -0.468 1.00 0.00 C ATOM 1134 C SER A 72 1.178 -8.905 -1.668 1.00 0.00 C ATOM 1135 O SER A 72 0.044 -8.433 -1.530 1.00 0.00 O ATOM 1136 CB SER A 72 1.400 -9.896 0.620 1.00 0.00 C ATOM 1137 OG SER A 72 2.231 -10.022 1.764 1.00 0.00 O ATOM 0 H SER A 72 1.766 -7.349 0.646 1.00 0.00 H new ATOM 0 HA SER A 72 2.991 -9.619 -0.795 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.463 -9.412 0.896 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.147 -10.885 0.238 1.00 0.00 H new ATOM 0 HG SER A 72 1.682 -10.248 2.544 1.00 0.00 H new ATOM 1143 N TYR A 73 1.668 -9.259 -2.846 1.00 0.00 N ATOM 1144 CA TYR A 73 0.885 -9.124 -4.063 1.00 0.00 C ATOM 1145 C TYR A 73 1.022 -10.367 -4.934 1.00 0.00 C ATOM 1146 O TYR A 73 1.982 -11.131 -4.802 1.00 0.00 O ATOM 1147 CB TYR A 73 1.313 -7.873 -4.848 1.00 0.00 C ATOM 1148 CG TYR A 73 2.751 -7.891 -5.329 1.00 0.00 C ATOM 1149 CD1 TYR A 73 3.784 -7.436 -4.516 1.00 0.00 C ATOM 1150 CD2 TYR A 73 3.073 -8.357 -6.599 1.00 0.00 C ATOM 1151 CE1 TYR A 73 5.096 -7.446 -4.957 1.00 0.00 C ATOM 1152 CE2 TYR A 73 4.381 -8.368 -7.045 1.00 0.00 C ATOM 1153 CZ TYR A 73 5.388 -7.913 -6.221 1.00 0.00 C ATOM 1154 OH TYR A 73 6.692 -7.922 -6.664 1.00 0.00 O ATOM 0 H TYR A 73 2.603 -9.642 -2.984 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.162 -9.014 -3.780 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.657 -7.759 -5.711 1.00 0.00 H new ATOM 0 HB3 TYR A 73 1.166 -6.996 -4.217 1.00 0.00 H new ATOM 0 HD1 TYR A 73 3.559 -7.069 -3.525 1.00 0.00 H new ATOM 0 HD2 TYR A 73 2.288 -8.716 -7.248 1.00 0.00 H new ATOM 0 HE1 TYR A 73 5.887 -7.090 -4.314 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.613 -8.732 -8.035 1.00 0.00 H new ATOM 0 HH TYR A 73 6.726 -8.282 -7.575 1.00 0.00 H new ATOM 1164 N LYS A 74 0.047 -10.574 -5.805 1.00 0.00 N ATOM 1165 CA LYS A 74 0.082 -11.674 -6.755 1.00 0.00 C ATOM 1166 C LYS A 74 -0.231 -11.150 -8.145 1.00 0.00 C ATOM 1167 O LYS A 74 -1.296 -10.572 -8.374 1.00 0.00 O ATOM 1168 CB LYS A 74 -0.917 -12.771 -6.369 1.00 0.00 C ATOM 1169 CG LYS A 74 -0.567 -13.486 -5.075 1.00 0.00 C ATOM 1170 CD LYS A 74 -1.525 -14.630 -4.791 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.136 -15.370 -3.523 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.018 -16.535 -3.260 1.00 0.00 N ATOM 0 H LYS A 74 -0.785 -9.989 -5.873 1.00 0.00 H new ATOM 0 HA LYS A 74 1.080 -12.111 -6.743 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -1.909 -12.330 -6.273 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -0.970 -13.502 -7.175 1.00 0.00 H new ATOM 0 HG2 LYS A 74 0.451 -13.870 -5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.592 -12.776 -4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -2.539 -14.243 -4.693 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -1.529 -15.322 -5.633 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.103 -15.709 -3.605 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.180 -14.685 -2.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -1.715 -17.009 -2.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.000 -16.210 -3.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -1.957 -17.203 -4.055 1.00 0.00 H new ATOM 1186 N GLY A 75 0.702 -11.330 -9.067 1.00 0.00 N ATOM 1187 CA GLY A 75 0.516 -10.809 -10.400 1.00 0.00 C ATOM 1188 C GLY A 75 0.576 -9.297 -10.413 1.00 0.00 C ATOM 1189 O GLY A 75 1.625 -8.709 -10.144 1.00 0.00 O ATOM 0 H GLY A 75 1.580 -11.826 -8.915 1.00 0.00 H new ATOM 0 HA2 GLY A 75 1.284 -11.211 -11.060 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.446 -11.140 -10.791 1.00 0.00 H new ATOM 1193 N THR A 76 -0.541 -8.668 -10.728 1.00 0.00 N ATOM 1194 CA THR A 76 -0.619 -7.219 -10.735 1.00 0.00 C ATOM 1195 C THR A 76 -1.597 -6.730 -9.664 1.00 0.00 C ATOM 1196 O THR A 76 -1.841 -5.532 -9.528 1.00 0.00 O ATOM 1197 CB THR A 76 -1.072 -6.702 -12.115 1.00 0.00 C ATOM 1198 OG1 THR A 76 -0.550 -7.552 -13.146 1.00 0.00 O ATOM 1199 CG2 THR A 76 -0.595 -5.277 -12.352 1.00 0.00 C ATOM 0 H THR A 76 -1.409 -9.139 -10.983 1.00 0.00 H new ATOM 0 HA THR A 76 0.376 -6.830 -10.519 1.00 0.00 H new ATOM 0 HB THR A 76 -2.162 -6.712 -12.138 1.00 0.00 H new ATOM 0 HG1 THR A 76 -0.841 -7.221 -14.021 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.930 -4.940 -13.333 1.00 0.00 H new ATOM 0 HG22 THR A 76 -1.007 -4.623 -11.583 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.494 -5.246 -12.310 1.00 0.00 H new ATOM 1207 N ARG A 77 -2.139 -7.664 -8.885 1.00 0.00 N ATOM 1208 CA ARG A 77 -3.188 -7.328 -7.932 1.00 0.00 C ATOM 1209 C ARG A 77 -2.667 -7.317 -6.497 1.00 0.00 C ATOM 1210 O ARG A 77 -1.842 -8.149 -6.107 1.00 0.00 O ATOM 1211 CB ARG A 77 -4.366 -8.298 -8.065 1.00 0.00 C ATOM 1212 CG ARG A 77 -5.524 -7.979 -7.131 1.00 0.00 C ATOM 1213 CD ARG A 77 -6.764 -8.784 -7.475 1.00 0.00 C ATOM 1214 NE ARG A 77 -7.870 -8.501 -6.560 1.00 0.00 N ATOM 1215 CZ ARG A 77 -8.732 -7.495 -6.712 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -8.622 -6.671 -7.748 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -9.712 -7.320 -5.836 1.00 0.00 N ATOM 0 H ARG A 77 -1.871 -8.648 -8.896 1.00 0.00 H new ATOM 0 HA ARG A 77 -3.532 -6.320 -8.166 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -4.725 -8.282 -9.094 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.017 -9.311 -7.865 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.229 -8.187 -6.102 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -5.754 -6.915 -7.188 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -7.071 -8.559 -8.496 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -6.527 -9.847 -7.441 1.00 0.00 H new ATOM 0 HE ARG A 77 -7.990 -9.113 -5.753 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -7.876 -6.807 -8.431 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -9.283 -5.903 -7.861 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -9.808 -7.956 -5.044 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -10.370 -6.550 -5.954 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.161 -6.353 -5.731 1.00 0.00 N ATOM 1232 CA PHE A 78 -2.821 -6.203 -4.323 1.00 0.00 C ATOM 1233 C PHE A 78 -3.541 -7.252 -3.479 1.00 0.00 C ATOM 1234 O PHE A 78 -4.739 -7.482 -3.651 1.00 0.00 O ATOM 1235 CB PHE A 78 -3.212 -4.790 -3.870 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.102 -4.537 -2.391 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -1.881 -4.239 -1.813 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.229 -4.579 -1.585 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -1.784 -3.992 -0.457 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -4.138 -4.331 -0.230 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.915 -4.037 0.335 1.00 0.00 C ATOM 0 H PHE A 78 -3.814 -5.648 -6.073 1.00 0.00 H new ATOM 0 HA PHE A 78 -1.749 -6.349 -4.190 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -2.582 -4.071 -4.393 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -4.239 -4.598 -4.180 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -0.994 -4.199 -2.428 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.190 -4.808 -2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -0.825 -3.764 -0.017 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -5.024 -4.367 0.387 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.841 -3.842 1.395 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.806 -7.895 -2.582 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.392 -8.876 -1.680 1.00 0.00 C ATOM 1253 C VAL A 79 -3.458 -8.321 -0.259 1.00 0.00 C ATOM 1254 O VAL A 79 -4.526 -8.276 0.354 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.597 -10.200 -1.683 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -3.240 -11.220 -0.753 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.491 -10.757 -3.095 1.00 0.00 C ATOM 0 H VAL A 79 -1.803 -7.755 -2.460 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.401 -9.084 -2.037 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.591 -9.993 -1.317 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -2.663 -12.144 -0.772 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -3.259 -10.825 0.263 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -4.259 -11.422 -1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.928 -11.690 -3.077 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.490 -10.944 -3.488 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -1.979 -10.036 -3.733 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.315 -7.887 0.260 1.00 0.00 N ATOM 1268 CA GLY A 80 -2.277 -7.335 1.597 1.00 0.00 C ATOM 1269 C GLY A 80 -0.964 -6.643 1.902 1.00 0.00 C ATOM 1270 O GLY A 80 0.066 -6.956 1.302 1.00 0.00 O ATOM 0 H GLY A 80 -1.416 -7.908 -0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -3.095 -6.624 1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.440 -8.133 2.321 1.00 0.00 H new ATOM 1274 N PHE A 81 -1.002 -5.694 2.823 1.00 0.00 N ATOM 1275 CA PHE A 81 0.198 -4.991 3.248 1.00 0.00 C ATOM 1276 C PHE A 81 0.594 -5.453 4.643 1.00 0.00 C ATOM 1277 O PHE A 81 -0.258 -5.593 5.522 1.00 0.00 O ATOM 1278 CB PHE A 81 -0.029 -3.474 3.232 1.00 0.00 C ATOM 1279 CG PHE A 81 1.164 -2.679 3.691 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.291 -2.569 2.890 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.159 -2.045 4.924 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.389 -1.843 3.311 1.00 0.00 C ATOM 1283 CE2 PHE A 81 2.253 -1.317 5.349 1.00 0.00 C ATOM 1284 CZ PHE A 81 3.370 -1.216 4.542 1.00 0.00 C ATOM 0 H PHE A 81 -1.855 -5.391 3.293 1.00 0.00 H new ATOM 0 HA PHE A 81 1.006 -5.220 2.553 1.00 0.00 H new ATOM 0 HB2 PHE A 81 -0.293 -3.166 2.220 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.880 -3.236 3.870 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.311 -3.056 1.926 1.00 0.00 H new ATOM 0 HD2 PHE A 81 0.289 -2.121 5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.261 -1.766 2.678 1.00 0.00 H new ATOM 0 HE2 PHE A 81 2.235 -0.827 6.311 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.227 -0.648 4.873 1.00 0.00 H new ATOM 1294 N VAL A 82 1.880 -5.700 4.841 1.00 0.00 N ATOM 1295 CA VAL A 82 2.369 -6.195 6.117 1.00 0.00 C ATOM 1296 C VAL A 82 3.471 -5.293 6.660 1.00 0.00 C ATOM 1297 O VAL A 82 4.610 -5.339 6.197 1.00 0.00 O ATOM 1298 CB VAL A 82 2.909 -7.640 5.998 1.00 0.00 C ATOM 1299 CG1 VAL A 82 3.343 -8.169 7.357 1.00 0.00 C ATOM 1300 CG2 VAL A 82 1.869 -8.561 5.373 1.00 0.00 C ATOM 0 H VAL A 82 2.603 -5.566 4.134 1.00 0.00 H new ATOM 0 HA VAL A 82 1.524 -6.193 6.805 1.00 0.00 H new ATOM 0 HB VAL A 82 3.781 -7.619 5.344 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.719 -9.186 7.248 1.00 0.00 H new ATOM 0 HG12 VAL A 82 4.130 -7.532 7.761 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.491 -8.168 8.037 1.00 0.00 H new ATOM 0 HG21 VAL A 82 2.274 -9.571 5.301 1.00 0.00 H new ATOM 0 HG22 VAL A 82 0.973 -8.573 5.994 1.00 0.00 H new ATOM 0 HG23 VAL A 82 1.615 -8.200 4.376 1.00 0.00 H new ATOM 1310 N SER A 83 3.121 -4.454 7.626 1.00 0.00 N ATOM 1311 CA SER A 83 4.105 -3.626 8.304 1.00 0.00 C ATOM 1312 C SER A 83 5.033 -4.514 9.129 1.00 0.00 C ATOM 1313 O SER A 83 4.664 -5.632 9.506 1.00 0.00 O ATOM 1314 CB SER A 83 3.408 -2.590 9.197 1.00 0.00 C ATOM 1315 OG SER A 83 4.346 -1.780 9.889 1.00 0.00 O ATOM 0 H SER A 83 2.164 -4.330 7.956 1.00 0.00 H new ATOM 0 HA SER A 83 4.696 -3.088 7.563 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.762 -1.959 8.587 1.00 0.00 H new ATOM 0 HB3 SER A 83 2.768 -3.101 9.916 1.00 0.00 H new ATOM 0 HG SER A 83 4.568 -0.997 9.343 1.00 0.00 H new