USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 435 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot 70:sc= -0.617 USER MOD Single : A 11 THR OG1 : rot 136:sc= 2.41 USER MOD Single : A 15 TYR OH : rot 30:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.012 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.731 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0435 USER MOD Single : A 36 LYS NZ :NH3+ -174:sc= 1.25 (180deg=1.05) USER MOD Single : A 38 THR OG1 : rot -115:sc= 1.28 USER MOD Single : A 45 LYS NZ :NH3+ 162:sc= 1.21 (180deg=0.644) USER MOD Single : A 49 ASN : amide:sc= 0.0939 K(o=0.094,f=-0.62) USER MOD Single : A 51 LYS NZ :NH3+ 165:sc= -0.0519 (180deg=-0.304) USER MOD Single : A 58 ASN : amide:sc= -0.318 K(o=-0.32,f=-4.9!) USER MOD Single : A 62 GLN : amide:sc= 2.49 K(o=2.5,f=-0.36) USER MOD Single : A 64 SER OG : rot -4:sc= 0.903 USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 7 -9.636 2.367 -2.931 1.00 0.00 N ATOM 77 CA GLU A 7 -9.056 2.505 -1.616 1.00 0.00 C ATOM 78 C GLU A 7 -7.730 3.237 -1.759 1.00 0.00 C ATOM 79 O GLU A 7 -6.837 2.750 -2.445 1.00 0.00 O ATOM 80 CB GLU A 7 -8.764 1.108 -1.052 1.00 0.00 C ATOM 81 CG GLU A 7 -9.935 0.141 -0.964 1.00 0.00 C ATOM 82 CD GLU A 7 -10.985 0.522 0.027 1.00 0.00 C ATOM 83 OE1 GLU A 7 -10.800 0.279 1.237 1.00 0.00 O ATOM 84 OE2 GLU A 7 -12.045 1.012 -0.382 1.00 0.00 O ATOM 0 HA GLU A 7 -9.737 3.046 -0.959 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -7.991 0.649 -1.668 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.347 1.227 -0.052 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.396 0.059 -1.948 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.554 -0.847 -0.707 1.00 0.00 H new ATOM 91 N TYR A 8 -7.591 4.383 -1.169 1.00 0.00 N ATOM 92 CA TYR A 8 -6.330 5.090 -1.260 1.00 0.00 C ATOM 93 C TYR A 8 -5.715 5.324 0.091 1.00 0.00 C ATOM 94 O TYR A 8 -6.378 5.774 1.046 1.00 0.00 O ATOM 95 CB TYR A 8 -6.441 6.406 -2.013 1.00 0.00 C ATOM 96 CG TYR A 8 -6.924 6.271 -3.434 1.00 0.00 C ATOM 97 CD1 TYR A 8 -6.037 6.013 -4.469 1.00 0.00 C ATOM 98 CD2 TYR A 8 -8.258 6.408 -3.740 1.00 0.00 C ATOM 99 CE1 TYR A 8 -6.477 5.893 -5.765 1.00 0.00 C ATOM 100 CE2 TYR A 8 -8.707 6.290 -5.026 1.00 0.00 C ATOM 101 CZ TYR A 8 -7.813 6.033 -6.038 1.00 0.00 C ATOM 102 OH TYR A 8 -8.264 5.917 -7.332 1.00 0.00 O ATOM 0 H TYR A 8 -8.316 4.852 -0.625 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.674 4.435 -1.833 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.121 7.064 -1.472 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.465 6.891 -2.018 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.984 5.905 -4.253 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.964 6.613 -2.949 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.776 5.690 -6.562 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.759 6.398 -5.246 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.236 6.042 -7.352 1.00 0.00 H new ATOM 112 N CYS A 9 -4.458 5.021 0.177 1.00 0.00 N ATOM 113 CA CYS A 9 -3.713 5.192 1.389 1.00 0.00 C ATOM 114 C CYS A 9 -2.503 6.080 1.123 1.00 0.00 C ATOM 115 O CYS A 9 -1.919 6.012 0.045 1.00 0.00 O ATOM 116 CB CYS A 9 -3.256 3.826 1.914 1.00 0.00 C ATOM 117 SG CYS A 9 -4.581 2.616 2.085 1.00 0.00 S ATOM 0 H CYS A 9 -3.913 4.644 -0.598 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.346 5.665 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.499 3.426 1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.778 3.964 2.884 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.994 2.255 0.906 1.00 0.00 H new ATOM 123 N ARG A 10 -2.160 6.922 2.077 1.00 0.00 N ATOM 124 CA ARG A 10 -0.970 7.756 1.975 1.00 0.00 C ATOM 125 C ARG A 10 0.140 7.120 2.764 1.00 0.00 C ATOM 126 O ARG A 10 -0.061 6.741 3.917 1.00 0.00 O ATOM 127 CB ARG A 10 -1.192 9.185 2.517 1.00 0.00 C ATOM 128 CG ARG A 10 0.126 9.964 2.634 1.00 0.00 C ATOM 129 CD ARG A 10 -0.025 11.329 3.260 1.00 0.00 C ATOM 130 NE ARG A 10 1.296 11.898 3.592 1.00 0.00 N ATOM 131 CZ ARG A 10 1.551 13.185 3.850 1.00 0.00 C ATOM 132 NH1 ARG A 10 0.640 14.115 3.612 1.00 0.00 N ATOM 133 NH2 ARG A 10 2.750 13.534 4.279 1.00 0.00 N ATOM 0 H ARG A 10 -2.690 7.050 2.939 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.721 7.835 0.917 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.874 9.722 1.857 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.671 9.132 3.495 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.831 9.380 3.225 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.560 10.077 1.640 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.551 11.993 2.574 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.633 11.256 4.162 1.00 0.00 H new ATOM 0 HE ARG A 10 2.084 11.252 3.628 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.268 13.853 3.228 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.846 15.094 3.813 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.471 12.825 4.411 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.955 14.513 4.479 1.00 0.00 H new ATOM 147 N THR A 11 1.278 7.002 2.161 1.00 0.00 N ATOM 148 CA THR A 11 2.430 6.456 2.807 1.00 0.00 C ATOM 149 C THR A 11 2.948 7.436 3.868 1.00 0.00 C ATOM 150 O THR A 11 3.124 8.629 3.588 1.00 0.00 O ATOM 151 CB THR A 11 3.500 6.181 1.758 1.00 0.00 C ATOM 152 OG1 THR A 11 3.742 7.376 1.011 1.00 0.00 O ATOM 153 CG2 THR A 11 3.019 5.113 0.805 1.00 0.00 C ATOM 0 H THR A 11 1.437 7.285 1.194 1.00 0.00 H new ATOM 0 HA THR A 11 2.170 5.522 3.306 1.00 0.00 H new ATOM 0 HB THR A 11 4.412 5.850 2.256 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.707 7.500 0.897 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.788 4.920 0.057 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.814 4.197 1.359 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.108 5.450 0.311 1.00 0.00 H new ATOM 161 N LEU A 12 3.150 6.951 5.076 1.00 0.00 N ATOM 162 CA LEU A 12 3.592 7.812 6.164 1.00 0.00 C ATOM 163 C LEU A 12 5.074 7.690 6.400 1.00 0.00 C ATOM 164 O LEU A 12 5.687 8.572 7.016 1.00 0.00 O ATOM 165 CB LEU A 12 2.860 7.471 7.455 1.00 0.00 C ATOM 166 CG LEU A 12 1.358 7.693 7.461 1.00 0.00 C ATOM 167 CD1 LEU A 12 0.774 7.232 8.785 1.00 0.00 C ATOM 168 CD2 LEU A 12 1.031 9.163 7.215 1.00 0.00 C ATOM 0 H LEU A 12 3.017 5.973 5.332 1.00 0.00 H new ATOM 0 HA LEU A 12 3.363 8.836 5.870 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.051 6.424 7.689 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.295 8.062 8.261 1.00 0.00 H new ATOM 0 HG LEU A 12 0.913 7.108 6.656 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.304 7.394 8.783 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.981 6.171 8.924 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.225 7.800 9.599 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.050 9.302 7.223 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.481 9.772 7.999 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.429 9.467 6.247 1.00 0.00 H new ATOM 180 N PHE A 13 5.653 6.629 5.913 1.00 0.00 N ATOM 181 CA PHE A 13 7.066 6.376 6.100 1.00 0.00 C ATOM 182 C PHE A 13 7.624 5.803 4.821 1.00 0.00 C ATOM 183 O PHE A 13 6.903 5.101 4.116 1.00 0.00 O ATOM 184 CB PHE A 13 7.307 5.351 7.237 1.00 0.00 C ATOM 185 CG PHE A 13 6.711 5.711 8.572 1.00 0.00 C ATOM 186 CD1 PHE A 13 7.335 6.621 9.405 1.00 0.00 C ATOM 187 CD2 PHE A 13 5.525 5.124 8.994 1.00 0.00 C ATOM 188 CE1 PHE A 13 6.788 6.944 10.630 1.00 0.00 C ATOM 189 CE2 PHE A 13 4.974 5.444 10.217 1.00 0.00 C ATOM 190 CZ PHE A 13 5.607 6.354 11.038 1.00 0.00 C ATOM 0 H PHE A 13 5.166 5.912 5.375 1.00 0.00 H new ATOM 0 HA PHE A 13 7.554 7.314 6.364 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.902 4.388 6.926 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.382 5.220 7.362 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.260 7.084 9.094 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.028 4.408 8.356 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.283 7.659 11.270 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.049 4.983 10.531 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.180 6.605 11.998 1.00 0.00 H new ATOM 200 N PRO A 14 8.878 6.121 4.466 1.00 0.00 N ATOM 201 CA PRO A 14 9.538 5.508 3.320 1.00 0.00 C ATOM 202 C PRO A 14 9.860 4.047 3.625 1.00 0.00 C ATOM 203 O PRO A 14 10.242 3.700 4.753 1.00 0.00 O ATOM 204 CB PRO A 14 10.838 6.316 3.154 1.00 0.00 C ATOM 205 CG PRO A 14 10.671 7.517 4.020 1.00 0.00 C ATOM 206 CD PRO A 14 9.748 7.105 5.125 1.00 0.00 C ATOM 0 HA PRO A 14 8.921 5.520 2.421 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.706 5.731 3.457 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.993 6.601 2.113 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.631 7.848 4.417 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.255 8.351 3.455 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.290 6.669 5.964 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.181 7.950 5.516 1.00 0.00 H new ATOM 214 N TYR A 15 9.702 3.205 2.660 1.00 0.00 N ATOM 215 CA TYR A 15 9.920 1.808 2.852 1.00 0.00 C ATOM 216 C TYR A 15 10.551 1.221 1.620 1.00 0.00 C ATOM 217 O TYR A 15 10.247 1.641 0.494 1.00 0.00 O ATOM 218 CB TYR A 15 8.594 1.120 3.185 1.00 0.00 C ATOM 219 CG TYR A 15 8.680 -0.367 3.406 1.00 0.00 C ATOM 220 CD1 TYR A 15 9.262 -0.877 4.550 1.00 0.00 C ATOM 221 CD2 TYR A 15 8.180 -1.258 2.467 1.00 0.00 C ATOM 222 CE1 TYR A 15 9.345 -2.230 4.757 1.00 0.00 C ATOM 223 CE2 TYR A 15 8.259 -2.614 2.667 1.00 0.00 C ATOM 224 CZ TYR A 15 8.841 -3.095 3.814 1.00 0.00 C ATOM 225 OH TYR A 15 8.926 -4.453 4.024 1.00 0.00 O ATOM 0 H TYR A 15 9.418 3.464 1.715 1.00 0.00 H new ATOM 0 HA TYR A 15 10.601 1.650 3.688 1.00 0.00 H new ATOM 0 HB2 TYR A 15 8.179 1.581 4.082 1.00 0.00 H new ATOM 0 HB3 TYR A 15 7.891 1.310 2.374 1.00 0.00 H new ATOM 0 HD1 TYR A 15 9.658 -0.200 5.293 1.00 0.00 H new ATOM 0 HD2 TYR A 15 7.722 -0.879 1.565 1.00 0.00 H new ATOM 0 HE1 TYR A 15 9.804 -2.614 5.656 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.867 -3.297 1.928 1.00 0.00 H new ATOM 0 HH TYR A 15 8.902 -4.637 4.986 1.00 0.00 H new ATOM 235 N THR A 16 11.444 0.309 1.820 1.00 0.00 N ATOM 236 CA THR A 16 12.117 -0.329 0.748 1.00 0.00 C ATOM 237 C THR A 16 11.613 -1.754 0.605 1.00 0.00 C ATOM 238 O THR A 16 11.718 -2.558 1.549 1.00 0.00 O ATOM 239 CB THR A 16 13.633 -0.317 1.007 1.00 0.00 C ATOM 240 OG1 THR A 16 14.032 1.036 1.323 1.00 0.00 O ATOM 241 CG2 THR A 16 14.399 -0.787 -0.225 1.00 0.00 C ATOM 0 H THR A 16 11.727 -0.015 2.745 1.00 0.00 H new ATOM 0 HA THR A 16 11.917 0.208 -0.179 1.00 0.00 H new ATOM 0 HB THR A 16 13.859 -0.992 1.832 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.997 1.061 1.493 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.469 -0.770 -0.017 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.095 -1.803 -0.477 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.182 -0.125 -1.063 1.00 0.00 H new ATOM 249 N GLY A 17 11.021 -2.046 -0.540 1.00 0.00 N ATOM 250 CA GLY A 17 10.567 -3.367 -0.821 1.00 0.00 C ATOM 251 C GLY A 17 11.750 -4.272 -0.927 1.00 0.00 C ATOM 252 O GLY A 17 12.600 -4.100 -1.802 1.00 0.00 O ATOM 0 H GLY A 17 10.850 -1.371 -1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.898 -3.712 -0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.998 -3.380 -1.750 1.00 0.00 H new ATOM 256 N THR A 18 11.829 -5.215 -0.039 1.00 0.00 N ATOM 257 CA THR A 18 12.919 -6.069 0.063 1.00 0.00 C ATOM 258 C THR A 18 12.736 -7.190 -0.950 1.00 0.00 C ATOM 259 O THR A 18 13.679 -7.846 -1.384 1.00 0.00 O ATOM 260 CB THR A 18 12.903 -6.592 1.473 1.00 0.00 C ATOM 261 OG1 THR A 18 12.568 -5.489 2.361 1.00 0.00 O ATOM 262 CG2 THR A 18 14.240 -7.064 1.831 1.00 0.00 C ATOM 0 H THR A 18 11.098 -5.398 0.648 1.00 0.00 H new ATOM 0 HA THR A 18 13.872 -5.581 -0.143 1.00 0.00 H new ATOM 0 HB THR A 18 12.182 -7.405 1.559 1.00 0.00 H new ATOM 0 HG1 THR A 18 12.550 -5.809 3.287 1.00 0.00 H new ATOM 0 HG21 THR A 18 14.230 -7.443 2.853 1.00 0.00 H new ATOM 0 HG22 THR A 18 14.539 -7.861 1.151 1.00 0.00 H new ATOM 0 HG23 THR A 18 14.949 -6.239 1.757 1.00 0.00 H new ATOM 270 N ASN A 19 11.514 -7.342 -1.344 1.00 0.00 N ATOM 271 CA ASN A 19 11.115 -8.263 -2.345 1.00 0.00 C ATOM 272 C ASN A 19 10.615 -7.418 -3.494 1.00 0.00 C ATOM 273 O ASN A 19 10.198 -6.285 -3.267 1.00 0.00 O ATOM 274 CB ASN A 19 9.981 -9.150 -1.820 1.00 0.00 C ATOM 275 CG ASN A 19 10.361 -10.024 -0.628 1.00 0.00 C ATOM 276 OD1 ASN A 19 11.518 -10.424 -0.461 1.00 0.00 O ATOM 277 ND2 ASN A 19 9.403 -10.320 0.204 1.00 0.00 N ATOM 0 H ASN A 19 10.738 -6.803 -0.958 1.00 0.00 H new ATOM 0 HA ASN A 19 11.934 -8.917 -2.644 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.142 -8.515 -1.536 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.635 -9.792 -2.630 1.00 0.00 H new ATOM 0 HD21 ASN A 19 9.598 -10.898 1.022 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.458 -9.974 0.038 1.00 0.00 H new ATOM 284 N GLU A 20 10.640 -7.933 -4.701 1.00 0.00 N ATOM 285 CA GLU A 20 10.200 -7.155 -5.860 1.00 0.00 C ATOM 286 C GLU A 20 8.688 -7.021 -5.856 1.00 0.00 C ATOM 287 O GLU A 20 8.135 -6.026 -6.311 1.00 0.00 O ATOM 288 CB GLU A 20 10.655 -7.803 -7.149 1.00 0.00 C ATOM 289 CG GLU A 20 12.149 -7.986 -7.260 1.00 0.00 C ATOM 290 CD GLU A 20 12.535 -8.627 -8.558 1.00 0.00 C ATOM 291 OE1 GLU A 20 12.350 -9.850 -8.706 1.00 0.00 O ATOM 292 OE2 GLU A 20 13.036 -7.924 -9.454 1.00 0.00 O ATOM 0 H GLU A 20 10.956 -8.879 -4.916 1.00 0.00 H new ATOM 0 HA GLU A 20 10.649 -6.164 -5.795 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.174 -8.777 -7.242 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.312 -7.197 -7.987 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.642 -7.018 -7.172 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.503 -8.600 -6.432 1.00 0.00 H new ATOM 299 N ASP A 21 8.032 -8.023 -5.299 1.00 0.00 N ATOM 300 CA ASP A 21 6.571 -8.047 -5.168 1.00 0.00 C ATOM 301 C ASP A 21 6.133 -7.302 -3.905 1.00 0.00 C ATOM 302 O ASP A 21 4.956 -7.316 -3.511 1.00 0.00 O ATOM 303 CB ASP A 21 6.045 -9.489 -5.157 1.00 0.00 C ATOM 304 CG ASP A 21 6.611 -10.324 -4.036 1.00 0.00 C ATOM 305 OD1 ASP A 21 6.025 -10.364 -2.944 1.00 0.00 O ATOM 306 OD2 ASP A 21 7.663 -10.975 -4.243 1.00 0.00 O ATOM 0 H ASP A 21 8.492 -8.851 -4.920 1.00 0.00 H new ATOM 0 HA ASP A 21 6.144 -7.539 -6.033 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.958 -9.471 -5.074 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.284 -9.962 -6.109 1.00 0.00 H new ATOM 311 N GLU A 22 7.076 -6.643 -3.298 1.00 0.00 N ATOM 312 CA GLU A 22 6.854 -5.833 -2.146 1.00 0.00 C ATOM 313 C GLU A 22 7.092 -4.403 -2.604 1.00 0.00 C ATOM 314 O GLU A 22 8.068 -4.134 -3.315 1.00 0.00 O ATOM 315 CB GLU A 22 7.828 -6.261 -1.046 1.00 0.00 C ATOM 316 CG GLU A 22 7.650 -5.588 0.295 1.00 0.00 C ATOM 317 CD GLU A 22 8.632 -6.116 1.313 1.00 0.00 C ATOM 318 OE1 GLU A 22 8.385 -7.176 1.911 1.00 0.00 O ATOM 319 OE2 GLU A 22 9.681 -5.496 1.523 1.00 0.00 O ATOM 0 H GLU A 22 8.049 -6.658 -3.604 1.00 0.00 H new ATOM 0 HA GLU A 22 5.850 -5.931 -1.733 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.735 -7.338 -0.905 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.844 -6.071 -1.393 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.783 -4.512 0.184 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.633 -5.748 0.652 1.00 0.00 H new ATOM 326 N LEU A 23 6.208 -3.514 -2.255 1.00 0.00 N ATOM 327 CA LEU A 23 6.274 -2.157 -2.762 1.00 0.00 C ATOM 328 C LEU A 23 7.300 -1.288 -2.066 1.00 0.00 C ATOM 329 O LEU A 23 7.397 -1.262 -0.838 1.00 0.00 O ATOM 330 CB LEU A 23 4.900 -1.474 -2.749 1.00 0.00 C ATOM 331 CG LEU A 23 4.096 -1.487 -4.060 1.00 0.00 C ATOM 332 CD1 LEU A 23 2.716 -0.918 -3.815 1.00 0.00 C ATOM 333 CD2 LEU A 23 4.811 -0.645 -5.116 1.00 0.00 C ATOM 0 H LEU A 23 5.429 -3.696 -1.622 1.00 0.00 H new ATOM 0 HA LEU A 23 6.606 -2.262 -3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.294 -1.948 -1.977 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.042 -0.435 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 23 4.010 -2.514 -4.415 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.148 -0.928 -4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.201 -1.522 -3.068 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.804 0.107 -3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.236 -0.658 -6.042 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.904 0.381 -4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.804 -1.057 -5.299 1.00 0.00 H new ATOM 345 N THR A 24 8.057 -0.593 -2.866 1.00 0.00 N ATOM 346 CA THR A 24 8.990 0.381 -2.392 1.00 0.00 C ATOM 347 C THR A 24 8.321 1.734 -2.518 1.00 0.00 C ATOM 348 O THR A 24 7.918 2.138 -3.617 1.00 0.00 O ATOM 349 CB THR A 24 10.276 0.341 -3.246 1.00 0.00 C ATOM 350 OG1 THR A 24 10.864 -0.956 -3.137 1.00 0.00 O ATOM 351 CG2 THR A 24 11.283 1.391 -2.806 1.00 0.00 C ATOM 0 H THR A 24 8.041 -0.691 -3.881 1.00 0.00 H new ATOM 0 HA THR A 24 9.270 0.182 -1.357 1.00 0.00 H new ATOM 0 HB THR A 24 10.004 0.556 -4.279 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.681 -0.991 -3.678 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.172 1.328 -3.433 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.841 2.382 -2.903 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.559 1.217 -1.766 1.00 0.00 H new ATOM 359 N PHE A 25 8.171 2.411 -1.422 1.00 0.00 N ATOM 360 CA PHE A 25 7.493 3.667 -1.424 1.00 0.00 C ATOM 361 C PHE A 25 8.211 4.726 -0.647 1.00 0.00 C ATOM 362 O PHE A 25 8.994 4.433 0.266 1.00 0.00 O ATOM 363 CB PHE A 25 6.027 3.530 -0.994 1.00 0.00 C ATOM 364 CG PHE A 25 5.781 2.747 0.267 1.00 0.00 C ATOM 365 CD1 PHE A 25 5.798 3.362 1.505 1.00 0.00 C ATOM 366 CD2 PHE A 25 5.493 1.400 0.201 1.00 0.00 C ATOM 367 CE1 PHE A 25 5.531 2.645 2.650 1.00 0.00 C ATOM 368 CE2 PHE A 25 5.236 0.678 1.337 1.00 0.00 C ATOM 369 CZ PHE A 25 5.250 1.298 2.565 1.00 0.00 C ATOM 0 H PHE A 25 8.512 2.111 -0.509 1.00 0.00 H new ATOM 0 HA PHE A 25 7.494 4.006 -2.460 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.612 4.530 -0.864 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.473 3.058 -1.805 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.023 4.416 1.575 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.470 0.907 -0.760 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.542 3.136 3.612 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.022 -0.378 1.268 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.041 0.731 3.460 1.00 0.00 H new ATOM 379 N ARG A 26 7.948 5.935 -1.012 1.00 0.00 N ATOM 380 CA ARG A 26 8.478 7.087 -0.357 1.00 0.00 C ATOM 381 C ARG A 26 7.348 7.747 0.400 1.00 0.00 C ATOM 382 O ARG A 26 6.200 7.363 0.222 1.00 0.00 O ATOM 383 CB ARG A 26 9.125 8.016 -1.383 1.00 0.00 C ATOM 384 CG ARG A 26 10.345 7.382 -2.028 1.00 0.00 C ATOM 385 CD ARG A 26 10.967 8.238 -3.110 1.00 0.00 C ATOM 386 NE ARG A 26 12.209 7.620 -3.614 1.00 0.00 N ATOM 387 CZ ARG A 26 12.873 7.969 -4.723 1.00 0.00 C ATOM 388 NH1 ARG A 26 12.386 8.910 -5.534 1.00 0.00 N ATOM 389 NH2 ARG A 26 14.023 7.351 -5.030 1.00 0.00 N ATOM 0 H ARG A 26 7.339 6.158 -1.799 1.00 0.00 H new ATOM 0 HA ARG A 26 9.261 6.820 0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.397 8.270 -2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.414 8.948 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.091 7.183 -1.259 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.062 6.419 -2.454 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.260 8.367 -3.930 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.183 9.231 -2.716 1.00 0.00 H new ATOM 0 HE ARG A 26 12.599 6.854 -3.065 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.503 9.368 -5.311 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.897 9.171 -6.377 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.387 6.619 -4.420 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.533 7.613 -5.874 1.00 0.00 H new ATOM 403 N GLU A 27 7.652 8.695 1.239 1.00 0.00 N ATOM 404 CA GLU A 27 6.648 9.319 2.083 1.00 0.00 C ATOM 405 C GLU A 27 5.869 10.348 1.263 1.00 0.00 C ATOM 406 O GLU A 27 6.472 11.175 0.551 1.00 0.00 O ATOM 407 CB GLU A 27 7.359 9.965 3.297 1.00 0.00 C ATOM 408 CG GLU A 27 6.481 10.377 4.491 1.00 0.00 C ATOM 409 CD GLU A 27 5.527 11.520 4.233 1.00 0.00 C ATOM 410 OE1 GLU A 27 5.988 12.619 3.917 1.00 0.00 O ATOM 411 OE2 GLU A 27 4.312 11.361 4.427 1.00 0.00 O ATOM 0 H GLU A 27 8.595 9.063 1.365 1.00 0.00 H new ATOM 0 HA GLU A 27 5.934 8.583 2.454 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.113 9.265 3.658 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.888 10.851 2.946 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.903 9.510 4.811 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.132 10.651 5.321 1.00 0.00 H new ATOM 418 N GLY A 28 4.556 10.269 1.332 1.00 0.00 N ATOM 419 CA GLY A 28 3.719 11.211 0.635 1.00 0.00 C ATOM 420 C GLY A 28 3.206 10.681 -0.688 1.00 0.00 C ATOM 421 O GLY A 28 2.867 11.465 -1.594 1.00 0.00 O ATOM 0 H GLY A 28 4.050 9.561 1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.871 11.473 1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.282 12.128 0.459 1.00 0.00 H new ATOM 425 N GLU A 29 3.155 9.376 -0.826 1.00 0.00 N ATOM 426 CA GLU A 29 2.648 8.766 -2.029 1.00 0.00 C ATOM 427 C GLU A 29 1.289 8.149 -1.752 1.00 0.00 C ATOM 428 O GLU A 29 1.070 7.558 -0.686 1.00 0.00 O ATOM 429 CB GLU A 29 3.610 7.700 -2.599 1.00 0.00 C ATOM 430 CG GLU A 29 5.002 8.219 -2.936 1.00 0.00 C ATOM 431 CD GLU A 29 5.809 7.250 -3.788 1.00 0.00 C ATOM 432 OE1 GLU A 29 6.428 6.314 -3.246 1.00 0.00 O ATOM 433 OE2 GLU A 29 5.840 7.435 -5.042 1.00 0.00 O ATOM 0 H GLU A 29 3.461 8.714 -0.113 1.00 0.00 H new ATOM 0 HA GLU A 29 2.556 9.548 -2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.704 6.890 -1.876 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.167 7.274 -3.499 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.912 9.169 -3.463 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.543 8.418 -2.011 1.00 0.00 H new ATOM 440 N ILE A 30 0.377 8.322 -2.671 1.00 0.00 N ATOM 441 CA ILE A 30 -0.942 7.748 -2.553 1.00 0.00 C ATOM 442 C ILE A 30 -0.973 6.407 -3.282 1.00 0.00 C ATOM 443 O ILE A 30 -0.644 6.324 -4.479 1.00 0.00 O ATOM 444 CB ILE A 30 -2.040 8.701 -3.118 1.00 0.00 C ATOM 445 CG1 ILE A 30 -2.107 10.011 -2.309 1.00 0.00 C ATOM 446 CG2 ILE A 30 -3.400 8.023 -3.143 1.00 0.00 C ATOM 447 CD1 ILE A 30 -2.495 9.829 -0.853 1.00 0.00 C ATOM 0 H ILE A 30 0.524 8.864 -3.523 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.160 7.598 -1.495 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.764 8.945 -4.144 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.135 10.502 -2.355 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.825 10.680 -2.783 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.143 8.713 -3.542 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.353 7.136 -3.775 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.681 7.733 -2.130 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.518 10.800 -0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.481 9.368 -0.794 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.765 9.188 -0.359 1.00 0.00 H new ATOM 459 N ILE A 31 -1.366 5.381 -2.575 1.00 0.00 N ATOM 460 CA ILE A 31 -1.388 4.031 -3.102 1.00 0.00 C ATOM 461 C ILE A 31 -2.823 3.614 -3.296 1.00 0.00 C ATOM 462 O ILE A 31 -3.659 3.864 -2.416 1.00 0.00 O ATOM 463 CB ILE A 31 -0.724 3.012 -2.113 1.00 0.00 C ATOM 464 CG1 ILE A 31 0.724 3.402 -1.792 1.00 0.00 C ATOM 465 CG2 ILE A 31 -0.783 1.581 -2.664 1.00 0.00 C ATOM 466 CD1 ILE A 31 1.432 2.432 -0.856 1.00 0.00 C ATOM 0 H ILE A 31 -1.684 5.453 -1.608 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.832 4.026 -4.039 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.297 3.045 -1.186 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.287 3.469 -2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.731 4.395 -1.343 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.314 0.899 -1.955 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.823 1.291 -2.813 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -0.253 1.535 -3.616 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.451 2.777 -0.677 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.894 2.382 0.091 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.459 1.442 -1.311 1.00 0.00 H new ATOM 478 N HIS A 32 -3.118 3.006 -4.421 1.00 0.00 N ATOM 479 CA HIS A 32 -4.426 2.473 -4.637 1.00 0.00 C ATOM 480 C HIS A 32 -4.417 1.043 -4.147 1.00 0.00 C ATOM 481 O HIS A 32 -3.834 0.163 -4.771 1.00 0.00 O ATOM 482 CB HIS A 32 -4.845 2.544 -6.110 1.00 0.00 C ATOM 483 CG HIS A 32 -6.247 2.050 -6.348 1.00 0.00 C ATOM 484 ND1 HIS A 32 -6.576 1.058 -7.235 1.00 0.00 N ATOM 485 CD2 HIS A 32 -7.415 2.453 -5.791 1.00 0.00 C ATOM 486 CE1 HIS A 32 -7.902 0.885 -7.192 1.00 0.00 C ATOM 487 NE2 HIS A 32 -8.457 1.716 -6.325 1.00 0.00 N ATOM 0 H HIS A 32 -2.466 2.872 -5.194 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.157 3.067 -4.089 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -4.766 3.575 -6.455 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.151 1.953 -6.708 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.517 3.229 -5.046 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.446 0.164 -7.785 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.448 1.797 -6.097 1.00 0.00 H new ATOM 495 N LEU A 33 -5.008 0.844 -3.022 1.00 0.00 N ATOM 496 CA LEU A 33 -5.052 -0.423 -2.372 1.00 0.00 C ATOM 497 C LEU A 33 -5.940 -1.374 -3.169 1.00 0.00 C ATOM 498 O LEU A 33 -7.078 -1.054 -3.519 1.00 0.00 O ATOM 499 CB LEU A 33 -5.513 -0.201 -0.910 1.00 0.00 C ATOM 500 CG LEU A 33 -5.640 -1.390 0.055 1.00 0.00 C ATOM 501 CD1 LEU A 33 -5.865 -0.838 1.433 1.00 0.00 C ATOM 502 CD2 LEU A 33 -6.820 -2.281 -0.295 1.00 0.00 C ATOM 0 H LEU A 33 -5.491 1.582 -2.510 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.071 -0.896 -2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.820 0.508 -0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.487 0.287 -0.950 1.00 0.00 H new ATOM 0 HG LEU A 33 -4.731 -1.988 -0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -5.960 -1.660 2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.020 -0.209 1.716 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.779 -0.244 1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.873 -3.109 0.412 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.741 -1.701 -0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.693 -2.673 -1.304 1.00 0.00 H new ATOM 514 N ILE A 34 -5.402 -2.529 -3.444 1.00 0.00 N ATOM 515 CA ILE A 34 -6.051 -3.528 -4.247 1.00 0.00 C ATOM 516 C ILE A 34 -6.684 -4.603 -3.356 1.00 0.00 C ATOM 517 O ILE A 34 -7.763 -5.110 -3.648 1.00 0.00 O ATOM 518 CB ILE A 34 -5.029 -4.185 -5.234 1.00 0.00 C ATOM 519 CG1 ILE A 34 -4.407 -3.134 -6.183 1.00 0.00 C ATOM 520 CG2 ILE A 34 -5.657 -5.323 -6.032 1.00 0.00 C ATOM 521 CD1 ILE A 34 -5.406 -2.402 -7.069 1.00 0.00 C ATOM 0 H ILE A 34 -4.480 -2.809 -3.109 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.837 -3.044 -4.826 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.232 -4.610 -4.625 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.867 -2.400 -5.585 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.673 -3.629 -6.819 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.913 -5.750 -6.704 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.013 -6.094 -5.348 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.495 -4.940 -6.615 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.878 -1.686 -7.699 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.930 -3.122 -7.698 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.127 -1.873 -6.445 1.00 0.00 H new ATOM 533 N SER A 35 -6.025 -4.963 -2.277 1.00 0.00 N ATOM 534 CA SER A 35 -6.543 -5.999 -1.394 1.00 0.00 C ATOM 535 C SER A 35 -6.130 -5.758 0.060 1.00 0.00 C ATOM 536 O SER A 35 -4.938 -5.657 0.361 1.00 0.00 O ATOM 537 CB SER A 35 -6.046 -7.378 -1.862 1.00 0.00 C ATOM 538 OG SER A 35 -6.410 -7.619 -3.223 1.00 0.00 O ATOM 0 H SER A 35 -5.134 -4.560 -1.986 1.00 0.00 H new ATOM 0 HA SER A 35 -7.632 -5.968 -1.439 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.963 -7.433 -1.756 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.468 -8.156 -1.226 1.00 0.00 H new ATOM 0 HG SER A 35 -6.082 -8.500 -3.498 1.00 0.00 H new ATOM 544 N LYS A 36 -7.123 -5.645 0.949 1.00 0.00 N ATOM 545 CA LYS A 36 -6.874 -5.502 2.391 1.00 0.00 C ATOM 546 C LYS A 36 -6.585 -6.847 3.048 1.00 0.00 C ATOM 547 O LYS A 36 -6.307 -6.932 4.238 1.00 0.00 O ATOM 548 CB LYS A 36 -8.014 -4.738 3.100 1.00 0.00 C ATOM 549 CG LYS A 36 -7.862 -3.227 3.003 1.00 0.00 C ATOM 550 CD LYS A 36 -9.061 -2.432 3.505 1.00 0.00 C ATOM 551 CE LYS A 36 -10.317 -2.751 2.713 1.00 0.00 C ATOM 552 NZ LYS A 36 -11.399 -1.768 2.952 1.00 0.00 N ATOM 0 H LYS A 36 -8.111 -5.650 0.695 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.976 -4.895 2.505 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.968 -5.031 2.663 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.042 -5.029 4.150 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.981 -2.927 3.571 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.677 -2.960 1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.229 -2.653 4.559 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.847 -1.366 3.434 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.077 -2.772 1.650 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.669 -3.747 2.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.266 -2.082 2.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.578 -1.690 3.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.114 -0.840 2.579 1.00 0.00 H new ATOM 566 N GLU A 37 -6.660 -7.886 2.276 1.00 0.00 N ATOM 567 CA GLU A 37 -6.286 -9.185 2.731 1.00 0.00 C ATOM 568 C GLU A 37 -5.468 -9.880 1.668 1.00 0.00 C ATOM 569 O GLU A 37 -5.868 -9.969 0.498 1.00 0.00 O ATOM 570 CB GLU A 37 -7.490 -10.029 3.155 1.00 0.00 C ATOM 571 CG GLU A 37 -8.588 -10.111 2.126 1.00 0.00 C ATOM 572 CD GLU A 37 -9.633 -11.105 2.503 1.00 0.00 C ATOM 573 OE1 GLU A 37 -10.315 -10.920 3.517 1.00 0.00 O ATOM 574 OE2 GLU A 37 -9.798 -12.106 1.776 1.00 0.00 O ATOM 0 H GLU A 37 -6.984 -7.855 1.309 1.00 0.00 H new ATOM 0 HA GLU A 37 -5.676 -9.064 3.626 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -7.148 -11.038 3.384 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -7.902 -9.615 4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.047 -9.130 2.007 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.161 -10.382 1.161 1.00 0.00 H new ATOM 581 N THR A 38 -4.312 -10.302 2.051 1.00 0.00 N ATOM 582 CA THR A 38 -3.409 -11.003 1.175 1.00 0.00 C ATOM 583 C THR A 38 -3.260 -12.437 1.654 1.00 0.00 C ATOM 584 O THR A 38 -2.347 -13.161 1.267 1.00 0.00 O ATOM 585 CB THR A 38 -2.051 -10.302 1.235 1.00 0.00 C ATOM 586 OG1 THR A 38 -1.747 -10.021 2.622 1.00 0.00 O ATOM 587 CG2 THR A 38 -2.079 -9.006 0.443 1.00 0.00 C ATOM 0 H THR A 38 -3.952 -10.172 2.997 1.00 0.00 H new ATOM 0 HA THR A 38 -3.790 -11.004 0.154 1.00 0.00 H new ATOM 0 HB THR A 38 -1.288 -10.947 0.799 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.718 -9.051 2.761 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.103 -8.524 0.499 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.318 -9.221 -0.599 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.836 -8.342 0.859 1.00 0.00 H new ATOM 595 N GLY A 39 -4.193 -12.842 2.486 1.00 0.00 N ATOM 596 CA GLY A 39 -4.079 -14.100 3.180 1.00 0.00 C ATOM 597 C GLY A 39 -3.569 -13.818 4.571 1.00 0.00 C ATOM 598 O GLY A 39 -3.585 -14.664 5.461 1.00 0.00 O ATOM 0 H GLY A 39 -5.040 -12.315 2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.046 -14.601 3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.397 -14.767 2.652 1.00 0.00 H new ATOM 602 N GLU A 40 -3.107 -12.601 4.739 1.00 0.00 N ATOM 603 CA GLU A 40 -2.641 -12.104 5.979 1.00 0.00 C ATOM 604 C GLU A 40 -3.282 -10.753 6.217 1.00 0.00 C ATOM 605 O GLU A 40 -3.618 -10.036 5.257 1.00 0.00 O ATOM 606 CB GLU A 40 -1.101 -11.971 5.973 1.00 0.00 C ATOM 607 CG GLU A 40 -0.509 -11.517 7.301 1.00 0.00 C ATOM 608 CD GLU A 40 -0.866 -12.451 8.436 1.00 0.00 C ATOM 609 OE1 GLU A 40 -2.047 -12.471 8.866 1.00 0.00 O ATOM 610 OE2 GLU A 40 0.031 -13.165 8.936 1.00 0.00 O ATOM 0 H GLU A 40 -3.050 -11.920 3.982 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.910 -12.796 6.777 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.665 -12.933 5.704 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.812 -11.262 5.197 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.576 -11.456 7.211 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.867 -10.514 7.532 1.00 0.00 H new ATOM 617 N ALA A 41 -3.486 -10.433 7.463 1.00 0.00 N ATOM 618 CA ALA A 41 -3.994 -9.157 7.858 1.00 0.00 C ATOM 619 C ALA A 41 -2.842 -8.398 8.465 1.00 0.00 C ATOM 620 O ALA A 41 -2.392 -8.708 9.567 1.00 0.00 O ATOM 621 CB ALA A 41 -5.134 -9.307 8.850 1.00 0.00 C ATOM 0 H ALA A 41 -3.300 -11.064 8.243 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.400 -8.620 7.001 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -5.502 -8.321 9.134 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.942 -9.878 8.392 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.778 -9.830 9.737 1.00 0.00 H new ATOM 627 N GLY A 42 -2.324 -7.470 7.722 1.00 0.00 N ATOM 628 CA GLY A 42 -1.160 -6.734 8.145 1.00 0.00 C ATOM 629 C GLY A 42 -0.360 -6.345 6.947 1.00 0.00 C ATOM 630 O GLY A 42 0.368 -5.358 6.948 1.00 0.00 O ATOM 0 H GLY A 42 -2.689 -7.198 6.809 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.460 -5.845 8.701 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.556 -7.342 8.818 1.00 0.00 H new ATOM 634 N TRP A 43 -0.481 -7.138 5.926 1.00 0.00 N ATOM 635 CA TRP A 43 0.108 -6.834 4.668 1.00 0.00 C ATOM 636 C TRP A 43 -0.989 -6.578 3.688 1.00 0.00 C ATOM 637 O TRP A 43 -1.866 -7.430 3.479 1.00 0.00 O ATOM 638 CB TRP A 43 1.038 -7.950 4.183 1.00 0.00 C ATOM 639 CG TRP A 43 2.312 -8.045 4.966 1.00 0.00 C ATOM 640 CD1 TRP A 43 2.517 -8.732 6.123 1.00 0.00 C ATOM 641 CD2 TRP A 43 3.565 -7.424 4.637 1.00 0.00 C ATOM 642 NE1 TRP A 43 3.817 -8.571 6.539 1.00 0.00 N ATOM 643 CE2 TRP A 43 4.480 -7.778 5.640 1.00 0.00 C ATOM 644 CE3 TRP A 43 3.998 -6.603 3.589 1.00 0.00 C ATOM 645 CZ2 TRP A 43 5.804 -7.341 5.632 1.00 0.00 C ATOM 646 CZ3 TRP A 43 5.308 -6.173 3.578 1.00 0.00 C ATOM 647 CH2 TRP A 43 6.198 -6.542 4.593 1.00 0.00 C ATOM 0 H TRP A 43 -0.995 -8.019 5.948 1.00 0.00 H new ATOM 0 HA TRP A 43 0.732 -5.946 4.770 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.512 -8.903 4.242 1.00 0.00 H new ATOM 0 HB3 TRP A 43 1.277 -7.783 3.133 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.769 -9.317 6.638 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.223 -8.977 7.382 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.318 -6.311 2.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.492 -7.622 6.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.653 -5.541 2.773 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.218 -6.189 4.556 1.00 0.00 H new ATOM 658 N TRP A 44 -0.969 -5.428 3.126 1.00 0.00 N ATOM 659 CA TRP A 44 -1.955 -5.028 2.179 1.00 0.00 C ATOM 660 C TRP A 44 -1.344 -5.005 0.827 1.00 0.00 C ATOM 661 O TRP A 44 -0.156 -4.747 0.685 1.00 0.00 O ATOM 662 CB TRP A 44 -2.492 -3.638 2.499 1.00 0.00 C ATOM 663 CG TRP A 44 -3.477 -3.564 3.621 1.00 0.00 C ATOM 664 CD1 TRP A 44 -4.103 -4.593 4.253 1.00 0.00 C ATOM 665 CD2 TRP A 44 -3.991 -2.368 4.200 1.00 0.00 C ATOM 666 NE1 TRP A 44 -4.990 -4.103 5.177 1.00 0.00 N ATOM 667 CE2 TRP A 44 -4.933 -2.742 5.168 1.00 0.00 C ATOM 668 CE3 TRP A 44 -3.744 -1.012 3.987 1.00 0.00 C ATOM 669 CZ2 TRP A 44 -5.635 -1.813 5.920 1.00 0.00 C ATOM 670 CZ3 TRP A 44 -4.439 -0.089 4.728 1.00 0.00 C ATOM 671 CH2 TRP A 44 -5.378 -0.495 5.685 1.00 0.00 C ATOM 0 H TRP A 44 -0.257 -4.721 3.310 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.781 -5.738 2.219 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.649 -2.989 2.737 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.961 -3.235 1.602 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.928 -5.640 4.056 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.595 -4.667 5.775 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.019 -0.694 3.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -6.357 -2.121 6.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -4.260 0.964 4.571 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -5.911 0.255 6.251 1.00 0.00 H new ATOM 682 N LYS A 45 -2.127 -5.299 -0.157 1.00 0.00 N ATOM 683 CA LYS A 45 -1.657 -5.255 -1.499 1.00 0.00 C ATOM 684 C LYS A 45 -2.234 -4.036 -2.156 1.00 0.00 C ATOM 685 O LYS A 45 -3.443 -3.797 -2.076 1.00 0.00 O ATOM 686 CB LYS A 45 -2.038 -6.522 -2.279 1.00 0.00 C ATOM 687 CG LYS A 45 -1.547 -6.508 -3.718 1.00 0.00 C ATOM 688 CD LYS A 45 -1.891 -7.776 -4.472 1.00 0.00 C ATOM 689 CE LYS A 45 -1.412 -7.660 -5.901 1.00 0.00 C ATOM 690 NZ LYS A 45 -1.709 -8.846 -6.716 1.00 0.00 N ATOM 0 H LYS A 45 -3.104 -5.575 -0.054 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.568 -5.206 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.626 -7.393 -1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.122 -6.633 -2.273 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.982 -5.654 -4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.466 -6.369 -3.726 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.425 -8.636 -3.990 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.968 -7.943 -4.451 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.875 -6.787 -6.361 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.336 -7.488 -5.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.641 -8.600 -7.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.025 -9.598 -6.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.671 -9.180 -6.505 1.00 0.00 H new ATOM 704 N GLY A 46 -1.400 -3.273 -2.776 1.00 0.00 N ATOM 705 CA GLY A 46 -1.828 -2.084 -3.418 1.00 0.00 C ATOM 706 C GLY A 46 -1.011 -1.821 -4.627 1.00 0.00 C ATOM 707 O GLY A 46 0.050 -2.418 -4.797 1.00 0.00 O ATOM 0 H GLY A 46 -0.400 -3.459 -2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.879 -2.171 -3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.749 -1.243 -2.729 1.00 0.00 H new ATOM 711 N GLU A 47 -1.495 -0.971 -5.459 1.00 0.00 N ATOM 712 CA GLU A 47 -0.825 -0.603 -6.646 1.00 0.00 C ATOM 713 C GLU A 47 -0.334 0.815 -6.500 1.00 0.00 C ATOM 714 O GLU A 47 -1.106 1.738 -6.175 1.00 0.00 O ATOM 715 CB GLU A 47 -1.761 -0.811 -7.859 1.00 0.00 C ATOM 716 CG GLU A 47 -1.178 -0.496 -9.238 1.00 0.00 C ATOM 717 CD GLU A 47 -1.229 0.973 -9.589 1.00 0.00 C ATOM 718 OE1 GLU A 47 -2.333 1.469 -9.903 1.00 0.00 O ATOM 719 OE2 GLU A 47 -0.182 1.651 -9.589 1.00 0.00 O ATOM 0 H GLU A 47 -2.391 -0.502 -5.327 1.00 0.00 H new ATOM 0 HA GLU A 47 0.047 -1.233 -6.823 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.093 -1.849 -7.859 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.647 -0.193 -7.715 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.143 -0.835 -9.273 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.724 -1.062 -9.993 1.00 0.00 H new ATOM 726 N LEU A 48 0.937 0.964 -6.668 1.00 0.00 N ATOM 727 CA LEU A 48 1.581 2.226 -6.606 1.00 0.00 C ATOM 728 C LEU A 48 2.565 2.315 -7.727 1.00 0.00 C ATOM 729 O LEU A 48 3.444 1.446 -7.864 1.00 0.00 O ATOM 730 CB LEU A 48 2.313 2.406 -5.273 1.00 0.00 C ATOM 731 CG LEU A 48 3.132 3.698 -5.123 1.00 0.00 C ATOM 732 CD1 LEU A 48 2.244 4.930 -5.130 1.00 0.00 C ATOM 733 CD2 LEU A 48 3.987 3.652 -3.876 1.00 0.00 C ATOM 0 H LEU A 48 1.571 0.188 -6.857 1.00 0.00 H new ATOM 0 HA LEU A 48 0.829 3.011 -6.690 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.577 2.370 -4.470 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.982 1.557 -5.131 1.00 0.00 H new ATOM 0 HG LEU A 48 3.793 3.769 -5.987 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.860 5.823 -5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.697 4.979 -6.071 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.537 4.874 -4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.557 4.577 -3.792 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.348 3.539 -3.000 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.673 2.807 -3.936 1.00 0.00 H new ATOM 745 N ASN A 49 2.372 3.313 -8.569 1.00 0.00 N ATOM 746 CA ASN A 49 3.284 3.641 -9.663 1.00 0.00 C ATOM 747 C ASN A 49 3.353 2.517 -10.685 1.00 0.00 C ATOM 748 O ASN A 49 4.318 2.404 -11.439 1.00 0.00 O ATOM 749 CB ASN A 49 4.698 3.989 -9.122 1.00 0.00 C ATOM 750 CG ASN A 49 4.700 5.198 -8.190 1.00 0.00 C ATOM 751 OD1 ASN A 49 3.879 6.110 -8.326 1.00 0.00 O ATOM 752 ND2 ASN A 49 5.602 5.212 -7.231 1.00 0.00 N ATOM 0 H ASN A 49 1.564 3.933 -8.516 1.00 0.00 H new ATOM 0 HA ASN A 49 2.889 4.522 -10.169 1.00 0.00 H new ATOM 0 HB2 ASN A 49 5.100 3.127 -8.590 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.364 4.184 -9.962 1.00 0.00 H new ATOM 0 HD21 ASN A 49 5.636 5.992 -6.574 1.00 0.00 H new ATOM 0 HD22 ASN A 49 6.267 4.443 -7.145 1.00 0.00 H new ATOM 759 N GLY A 50 2.322 1.701 -10.725 1.00 0.00 N ATOM 760 CA GLY A 50 2.270 0.637 -11.675 1.00 0.00 C ATOM 761 C GLY A 50 2.512 -0.712 -11.052 1.00 0.00 C ATOM 762 O GLY A 50 2.141 -1.736 -11.625 1.00 0.00 O ATOM 0 H GLY A 50 1.514 1.763 -10.106 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.295 0.638 -12.162 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.014 0.812 -12.452 1.00 0.00 H new ATOM 766 N LYS A 51 3.116 -0.747 -9.880 1.00 0.00 N ATOM 767 CA LYS A 51 3.406 -2.007 -9.257 1.00 0.00 C ATOM 768 C LYS A 51 2.401 -2.332 -8.204 1.00 0.00 C ATOM 769 O LYS A 51 2.139 -1.529 -7.308 1.00 0.00 O ATOM 770 CB LYS A 51 4.827 -2.082 -8.673 1.00 0.00 C ATOM 771 CG LYS A 51 5.947 -2.331 -9.684 1.00 0.00 C ATOM 772 CD LYS A 51 6.190 -1.156 -10.624 1.00 0.00 C ATOM 773 CE LYS A 51 7.291 -1.478 -11.631 1.00 0.00 C ATOM 774 NZ LYS A 51 6.935 -2.620 -12.498 1.00 0.00 N ATOM 0 H LYS A 51 3.409 0.075 -9.352 1.00 0.00 H new ATOM 0 HA LYS A 51 3.348 -2.752 -10.051 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.035 -1.148 -8.151 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.852 -2.877 -7.927 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.869 -2.552 -9.146 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.703 -3.214 -10.275 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.269 -0.913 -11.153 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.468 -0.275 -10.046 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.484 -0.601 -12.249 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.215 -1.702 -11.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.576 -2.647 -13.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.024 -3.505 -11.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.955 -2.513 -12.829 1.00 0.00 H new ATOM 788 N GLU A 52 1.829 -3.488 -8.322 1.00 0.00 N ATOM 789 CA GLU A 52 0.916 -3.969 -7.341 1.00 0.00 C ATOM 790 C GLU A 52 1.620 -4.978 -6.468 1.00 0.00 C ATOM 791 O GLU A 52 1.842 -6.132 -6.853 1.00 0.00 O ATOM 792 CB GLU A 52 -0.393 -4.514 -7.940 1.00 0.00 C ATOM 793 CG GLU A 52 -0.224 -5.544 -9.054 1.00 0.00 C ATOM 794 CD GLU A 52 -1.520 -6.233 -9.408 1.00 0.00 C ATOM 795 OE1 GLU A 52 -2.334 -5.666 -10.163 1.00 0.00 O ATOM 796 OE2 GLU A 52 -1.752 -7.356 -8.933 1.00 0.00 O ATOM 0 H GLU A 52 1.984 -4.125 -9.104 1.00 0.00 H new ATOM 0 HA GLU A 52 0.599 -3.126 -6.727 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.980 -4.963 -7.139 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -0.972 -3.676 -8.328 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.176 -5.052 -9.941 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.508 -6.291 -8.746 1.00 0.00 H new ATOM 803 N GLY A 53 2.007 -4.524 -5.329 1.00 0.00 N ATOM 804 CA GLY A 53 2.742 -5.329 -4.413 1.00 0.00 C ATOM 805 C GLY A 53 2.152 -5.242 -3.046 1.00 0.00 C ATOM 806 O GLY A 53 1.035 -4.747 -2.890 1.00 0.00 O ATOM 0 H GLY A 53 1.822 -3.576 -5.002 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.741 -6.366 -4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 53 3.782 -5.003 -4.387 1.00 0.00 H new ATOM 810 N VAL A 54 2.890 -5.655 -2.061 1.00 0.00 N ATOM 811 CA VAL A 54 2.399 -5.643 -0.706 1.00 0.00 C ATOM 812 C VAL A 54 3.183 -4.669 0.140 1.00 0.00 C ATOM 813 O VAL A 54 4.355 -4.371 -0.154 1.00 0.00 O ATOM 814 CB VAL A 54 2.408 -7.057 -0.048 1.00 0.00 C ATOM 815 CG1 VAL A 54 1.427 -7.981 -0.749 1.00 0.00 C ATOM 816 CG2 VAL A 54 3.807 -7.666 -0.064 1.00 0.00 C ATOM 0 H VAL A 54 3.841 -6.008 -2.166 1.00 0.00 H new ATOM 0 HA VAL A 54 1.359 -5.319 -0.757 1.00 0.00 H new ATOM 0 HB VAL A 54 2.100 -6.940 0.991 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.449 -8.962 -0.275 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.422 -7.566 -0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.706 -8.079 -1.798 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.780 -8.651 0.402 1.00 0.00 H new ATOM 0 HG22 VAL A 54 4.151 -7.761 -1.094 1.00 0.00 H new ATOM 0 HG23 VAL A 54 4.491 -7.022 0.489 1.00 0.00 H new ATOM 826 N PHE A 55 2.521 -4.138 1.134 1.00 0.00 N ATOM 827 CA PHE A 55 3.091 -3.172 2.026 1.00 0.00 C ATOM 828 C PHE A 55 2.480 -3.343 3.421 1.00 0.00 C ATOM 829 O PHE A 55 1.378 -3.902 3.543 1.00 0.00 O ATOM 830 CB PHE A 55 2.842 -1.740 1.478 1.00 0.00 C ATOM 831 CG PHE A 55 1.389 -1.315 1.349 1.00 0.00 C ATOM 832 CD1 PHE A 55 0.668 -1.592 0.198 1.00 0.00 C ATOM 833 CD2 PHE A 55 0.760 -0.621 2.372 1.00 0.00 C ATOM 834 CE1 PHE A 55 -0.649 -1.192 0.075 1.00 0.00 C ATOM 835 CE2 PHE A 55 -0.554 -0.217 2.250 1.00 0.00 C ATOM 836 CZ PHE A 55 -1.259 -0.504 1.102 1.00 0.00 C ATOM 0 H PHE A 55 1.551 -4.372 1.348 1.00 0.00 H new ATOM 0 HA PHE A 55 4.168 -3.325 2.099 1.00 0.00 H new ATOM 0 HB2 PHE A 55 3.350 -1.030 2.131 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.310 -1.662 0.497 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.141 -2.127 -0.612 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.306 -0.394 3.276 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -1.200 -1.418 -0.826 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.029 0.324 3.055 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.288 -0.190 1.007 1.00 0.00 H new ATOM 846 N PRO A 56 3.194 -2.923 4.497 1.00 0.00 N ATOM 847 CA PRO A 56 2.659 -2.982 5.858 1.00 0.00 C ATOM 848 C PRO A 56 1.460 -2.065 6.007 1.00 0.00 C ATOM 849 O PRO A 56 1.508 -0.886 5.614 1.00 0.00 O ATOM 850 CB PRO A 56 3.800 -2.473 6.744 1.00 0.00 C ATOM 851 CG PRO A 56 5.025 -2.570 5.895 1.00 0.00 C ATOM 852 CD PRO A 56 4.565 -2.383 4.478 1.00 0.00 C ATOM 0 HA PRO A 56 2.330 -3.988 6.119 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.623 -1.446 7.064 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.897 -3.076 7.647 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.753 -1.807 6.172 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.512 -3.537 6.022 1.00 0.00 H new ATOM 0 HD2 PRO A 56 4.581 -1.333 4.184 1.00 0.00 H new ATOM 0 HD3 PRO A 56 5.200 -2.920 3.774 1.00 0.00 H new ATOM 860 N ASP A 57 0.424 -2.587 6.615 1.00 0.00 N ATOM 861 CA ASP A 57 -0.860 -1.903 6.791 1.00 0.00 C ATOM 862 C ASP A 57 -0.746 -0.631 7.645 1.00 0.00 C ATOM 863 O ASP A 57 -1.661 0.194 7.659 1.00 0.00 O ATOM 864 CB ASP A 57 -1.888 -2.864 7.426 1.00 0.00 C ATOM 865 CG ASP A 57 -1.643 -3.150 8.908 1.00 0.00 C ATOM 866 OD1 ASP A 57 -0.622 -3.795 9.262 1.00 0.00 O ATOM 867 OD2 ASP A 57 -2.495 -2.764 9.744 1.00 0.00 O ATOM 0 H ASP A 57 0.438 -3.524 7.017 1.00 0.00 H new ATOM 0 HA ASP A 57 -1.193 -1.597 5.799 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.886 -2.441 7.309 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.875 -3.806 6.878 1.00 0.00 H new ATOM 872 N ASN A 58 0.357 -0.478 8.348 1.00 0.00 N ATOM 873 CA ASN A 58 0.563 0.671 9.216 1.00 0.00 C ATOM 874 C ASN A 58 1.482 1.720 8.580 1.00 0.00 C ATOM 875 O ASN A 58 1.551 2.851 9.053 1.00 0.00 O ATOM 876 CB ASN A 58 1.129 0.250 10.580 1.00 0.00 C ATOM 877 CG ASN A 58 2.539 -0.310 10.523 1.00 0.00 C ATOM 878 OD1 ASN A 58 2.926 -0.969 9.556 1.00 0.00 O ATOM 879 ND2 ASN A 58 3.318 -0.029 11.538 1.00 0.00 N ATOM 0 H ASN A 58 1.133 -1.140 8.337 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.419 1.122 9.363 1.00 0.00 H new ATOM 0 HB2 ASN A 58 1.119 1.112 11.247 1.00 0.00 H new ATOM 0 HB3 ASN A 58 0.470 -0.499 11.019 1.00 0.00 H new ATOM 0 HD21 ASN A 58 4.283 -0.359 11.547 1.00 0.00 H new ATOM 0 HD22 ASN A 58 2.959 0.520 12.320 1.00 0.00 H new ATOM 886 N PHE A 59 2.168 1.360 7.502 1.00 0.00 N ATOM 887 CA PHE A 59 3.095 2.293 6.843 1.00 0.00 C ATOM 888 C PHE A 59 2.371 3.263 5.934 1.00 0.00 C ATOM 889 O PHE A 59 2.964 4.214 5.410 1.00 0.00 O ATOM 890 CB PHE A 59 4.211 1.561 6.088 1.00 0.00 C ATOM 891 CG PHE A 59 5.432 1.254 6.919 1.00 0.00 C ATOM 892 CD1 PHE A 59 5.352 0.463 8.050 1.00 0.00 C ATOM 893 CD2 PHE A 59 6.669 1.760 6.551 1.00 0.00 C ATOM 894 CE1 PHE A 59 6.478 0.180 8.800 1.00 0.00 C ATOM 895 CE2 PHE A 59 7.799 1.482 7.296 1.00 0.00 C ATOM 896 CZ PHE A 59 7.704 0.691 8.423 1.00 0.00 C ATOM 0 H PHE A 59 2.107 0.441 7.064 1.00 0.00 H new ATOM 0 HA PHE A 59 3.564 2.873 7.638 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.812 0.627 5.692 1.00 0.00 H new ATOM 0 HB3 PHE A 59 4.512 2.167 5.233 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.396 0.061 8.352 1.00 0.00 H new ATOM 0 HD2 PHE A 59 6.751 2.380 5.670 1.00 0.00 H new ATOM 0 HE1 PHE A 59 6.399 -0.440 9.680 1.00 0.00 H new ATOM 0 HE2 PHE A 59 8.756 1.883 6.997 1.00 0.00 H new ATOM 0 HZ PHE A 59 8.585 0.473 9.008 1.00 0.00 H new ATOM 906 N ALA A 60 1.109 3.031 5.761 1.00 0.00 N ATOM 907 CA ALA A 60 0.278 3.873 4.971 1.00 0.00 C ATOM 908 C ALA A 60 -1.026 4.076 5.702 1.00 0.00 C ATOM 909 O ALA A 60 -1.534 3.147 6.319 1.00 0.00 O ATOM 910 CB ALA A 60 0.044 3.260 3.598 1.00 0.00 C ATOM 0 H ALA A 60 0.621 2.236 6.174 1.00 0.00 H new ATOM 0 HA ALA A 60 0.764 4.836 4.817 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.594 3.919 3.009 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.000 3.130 3.090 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.442 2.291 3.710 1.00 0.00 H new ATOM 916 N VAL A 61 -1.537 5.270 5.672 1.00 0.00 N ATOM 917 CA VAL A 61 -2.786 5.579 6.321 1.00 0.00 C ATOM 918 C VAL A 61 -3.889 5.670 5.278 1.00 0.00 C ATOM 919 O VAL A 61 -3.753 6.380 4.267 1.00 0.00 O ATOM 920 CB VAL A 61 -2.702 6.894 7.167 1.00 0.00 C ATOM 921 CG1 VAL A 61 -2.330 8.105 6.317 1.00 0.00 C ATOM 922 CG2 VAL A 61 -3.997 7.144 7.924 1.00 0.00 C ATOM 0 H VAL A 61 -1.103 6.062 5.198 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.015 4.775 7.020 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.901 6.751 7.893 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.284 8.992 6.948 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.358 7.939 5.853 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.082 8.250 5.541 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.909 8.064 8.502 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -4.820 7.238 7.216 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.192 6.309 8.597 1.00 0.00 H new ATOM 932 N GLN A 62 -4.935 4.919 5.467 1.00 0.00 N ATOM 933 CA GLN A 62 -6.029 4.957 4.550 1.00 0.00 C ATOM 934 C GLN A 62 -6.893 6.169 4.788 1.00 0.00 C ATOM 935 O GLN A 62 -7.523 6.314 5.840 1.00 0.00 O ATOM 936 CB GLN A 62 -6.851 3.672 4.574 1.00 0.00 C ATOM 937 CG GLN A 62 -8.065 3.746 3.671 1.00 0.00 C ATOM 938 CD GLN A 62 -8.733 2.424 3.448 1.00 0.00 C ATOM 939 OE1 GLN A 62 -8.689 1.525 4.292 1.00 0.00 O ATOM 940 NE2 GLN A 62 -9.392 2.314 2.339 1.00 0.00 N ATOM 0 H GLN A 62 -5.051 4.274 6.249 1.00 0.00 H new ATOM 0 HA GLN A 62 -5.605 5.037 3.549 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -6.223 2.836 4.266 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.173 3.469 5.595 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -8.787 4.439 4.104 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -7.765 4.158 2.708 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -9.399 3.085 1.671 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -9.904 1.456 2.133 1.00 0.00 H new ATOM 949 N ILE A 63 -6.897 7.047 3.819 1.00 0.00 N ATOM 950 CA ILE A 63 -7.703 8.229 3.892 1.00 0.00 C ATOM 951 C ILE A 63 -9.107 7.903 3.391 1.00 0.00 C ATOM 952 O ILE A 63 -10.105 8.198 4.048 1.00 0.00 O ATOM 953 CB ILE A 63 -7.068 9.442 3.114 1.00 0.00 C ATOM 954 CG1 ILE A 63 -6.772 9.095 1.633 1.00 0.00 C ATOM 955 CG2 ILE A 63 -5.794 9.904 3.819 1.00 0.00 C ATOM 956 CD1 ILE A 63 -6.224 10.250 0.813 1.00 0.00 C ATOM 0 H ILE A 63 -6.345 6.961 2.965 1.00 0.00 H new ATOM 0 HA ILE A 63 -7.758 8.549 4.933 1.00 0.00 H new ATOM 0 HB ILE A 63 -7.797 10.253 3.114 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -6.057 8.272 1.602 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -7.690 8.738 1.166 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -5.361 10.743 3.275 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -6.033 10.216 4.836 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -5.077 9.083 3.850 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -6.046 9.918 -0.210 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -6.945 11.067 0.809 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -5.287 10.595 1.251 1.00 0.00 H new ATOM 968 N SER A 64 -9.166 7.254 2.252 1.00 0.00 N ATOM 969 CA SER A 64 -10.349 6.825 1.621 1.00 0.00 C ATOM 970 C SER A 64 -9.937 5.807 0.566 1.00 0.00 C ATOM 971 O SER A 64 -9.664 6.211 -0.568 1.00 0.00 O ATOM 972 CB SER A 64 -11.042 8.006 0.954 1.00 0.00 C ATOM 973 OG SER A 64 -11.493 8.989 1.890 1.00 0.00 O ATOM 974 OXT SER A 64 -9.805 4.611 0.896 1.00 0.00 O ATOM 0 H SER A 64 -8.328 7.006 1.726 1.00 0.00 H new ATOM 0 HA SER A 64 -11.042 6.390 2.342 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.355 8.472 0.248 1.00 0.00 H new ATOM 0 HB3 SER A 64 -11.893 7.643 0.378 1.00 0.00 H new ATOM 0 HG SER A 64 -11.322 8.675 2.802 1.00 0.00 H new