USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 352 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 44 SER OG : rot 180:sc= 0.925 USER MOD Set 1.2: A 47 THR OG1 : rot -80:sc= -0.0495 USER MOD Set 2.1: A 35 CYS SG : rot 156:sc= 0.903 USER MOD Set 2.2: A 38 CYS SG : rot -48:sc= -1.91! USER MOD Set 2.3: A 51 HIS : no HE2:sc= -0.209 X(o=-1.8,f=-2.3) USER MOD Set 2.4: A 55 HIS : no HD1:sc= -0.62 K(o=-1.8,f=-2.9) USER MOD Set 3.1: A 6 CYS SG : rot -132:sc= 0.279 USER MOD Set 3.2: A 9 CYS SG : rot 138:sc= 0.434 USER MOD Set 3.3: A 22 HIS : no HE2:sc= 0.18 K(o=1.8,f=1.1) USER MOD Set 3.4: A 25 THR OG1 : rot -58:sc= 1.28 USER MOD Set 3.5: A 26 HIS : no HD1:sc= -0.371 K(o=1.8,f=0.76) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.16 X(o=-0.16,f=0) USER MOD Single : A 10 SER OG : rot 2:sc= 0.0169 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.126 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0536 USER MOD Single : A 17 ASN : amide:sc= -0.245 K(o=-0.24,f=-4.3!) USER MOD Single : A 24 GLN : amide:sc= -0.548 X(o=-0.55,f=-0.31) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 163:sc= -0.118 (180deg=-0.58) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -48:sc= 0.404 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.456 15.654 6.421 1.00 0.00 N ATOM 57 CA LYS A 5 -1.204 15.340 7.121 1.00 0.00 C ATOM 58 C LYS A 5 -0.895 13.852 6.939 1.00 0.00 C ATOM 59 O LYS A 5 -1.806 13.027 6.907 1.00 0.00 O ATOM 60 CB LYS A 5 -1.365 15.677 8.632 1.00 0.00 C ATOM 61 CG LYS A 5 -0.189 15.244 9.550 1.00 0.00 C ATOM 62 CD LYS A 5 -0.491 15.426 11.057 1.00 0.00 C ATOM 63 CE LYS A 5 -1.691 14.577 11.527 1.00 0.00 C ATOM 64 NZ LYS A 5 -1.966 14.757 12.965 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.383 15.930 6.713 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.502 16.754 8.732 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.278 15.204 8.995 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.047 14.197 9.357 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.697 15.823 9.291 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.391 15.154 11.636 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.693 16.478 11.259 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.576 14.850 10.952 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.492 13.525 11.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.779 14.169 13.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.131 14.472 13.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.182 15.757 13.155 1.00 0.00 H new ATOM 78 N CYS A 6 0.383 13.515 6.768 1.00 0.00 N ATOM 79 CA CYS A 6 0.854 12.132 6.844 1.00 0.00 C ATOM 80 C CYS A 6 1.097 11.776 8.316 1.00 0.00 C ATOM 81 O CYS A 6 2.034 12.300 8.920 1.00 0.00 O ATOM 82 CB CYS A 6 2.157 11.986 6.041 1.00 0.00 C ATOM 83 SG CYS A 6 2.923 10.344 6.144 1.00 0.00 S ATOM 0 H CYS A 6 1.120 14.192 6.573 1.00 0.00 H new ATOM 0 HA CYS A 6 0.108 11.458 6.424 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.952 12.212 4.995 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.872 12.729 6.394 1.00 0.00 H new ATOM 0 HG CYS A 6 4.191 10.472 6.402 1.00 0.00 H new ATOM 88 N ASN A 7 0.246 10.904 8.884 1.00 0.00 N ATOM 89 CA ASN A 7 0.319 10.503 10.310 1.00 0.00 C ATOM 90 C ASN A 7 1.618 9.704 10.591 1.00 0.00 C ATOM 91 O ASN A 7 2.226 9.857 11.659 1.00 0.00 O ATOM 92 CB ASN A 7 -0.950 9.669 10.677 1.00 0.00 C ATOM 93 CG ASN A 7 -1.275 9.512 12.187 1.00 0.00 C ATOM 94 OD1 ASN A 7 -2.442 9.504 12.566 1.00 0.00 O ATOM 95 ND2 ASN A 7 -0.287 9.322 13.056 1.00 0.00 N ATOM 0 H ASN A 7 -0.513 10.455 8.372 1.00 0.00 H new ATOM 0 HA ASN A 7 0.346 11.396 10.935 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.810 10.129 10.191 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -0.837 8.673 10.249 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.498 9.169 14.042 1.00 0.00 H new ATOM 0 HD22 ASN A 7 0.682 9.329 12.737 1.00 0.00 H new ATOM 102 N VAL A 8 2.047 8.897 9.598 1.00 0.00 N ATOM 103 CA VAL A 8 3.246 8.022 9.702 1.00 0.00 C ATOM 104 C VAL A 8 4.517 8.837 10.030 1.00 0.00 C ATOM 105 O VAL A 8 5.332 8.438 10.867 1.00 0.00 O ATOM 106 CB VAL A 8 3.477 7.210 8.370 1.00 0.00 C ATOM 107 CG1 VAL A 8 4.643 6.202 8.501 1.00 0.00 C ATOM 108 CG2 VAL A 8 2.181 6.499 7.933 1.00 0.00 C ATOM 0 H VAL A 8 1.574 8.830 8.697 1.00 0.00 H new ATOM 0 HA VAL A 8 3.056 7.324 10.518 1.00 0.00 H new ATOM 0 HB VAL A 8 3.756 7.926 7.597 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.767 5.665 7.561 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.562 6.738 8.737 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.422 5.492 9.298 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.363 5.945 7.012 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.863 5.809 8.715 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.399 7.239 7.763 1.00 0.00 H new ATOM 118 N CYS A 9 4.658 9.976 9.340 1.00 0.00 N ATOM 119 CA CYS A 9 5.763 10.942 9.573 1.00 0.00 C ATOM 120 C CYS A 9 5.408 11.957 10.680 1.00 0.00 C ATOM 121 O CYS A 9 6.294 12.465 11.376 1.00 0.00 O ATOM 122 CB CYS A 9 6.060 11.712 8.278 1.00 0.00 C ATOM 123 SG CYS A 9 6.675 10.683 6.913 1.00 0.00 S ATOM 0 H CYS A 9 4.014 10.263 8.602 1.00 0.00 H new ATOM 0 HA CYS A 9 6.636 10.372 9.890 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.150 12.217 7.954 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.796 12.487 8.492 1.00 0.00 H new ATOM 0 HG CYS A 9 6.110 11.053 5.802 1.00 0.00 H new ATOM 128 N SER A 10 4.097 12.254 10.764 1.00 0.00 N ATOM 129 CA SER A 10 3.477 13.325 11.598 1.00 0.00 C ATOM 130 C SER A 10 3.662 14.716 10.948 1.00 0.00 C ATOM 131 O SER A 10 3.340 15.742 11.551 1.00 0.00 O ATOM 132 CB SER A 10 3.962 13.290 13.073 1.00 0.00 C ATOM 133 OG SER A 10 3.644 12.048 13.682 1.00 0.00 O ATOM 0 H SER A 10 3.400 11.734 10.230 1.00 0.00 H new ATOM 0 HA SER A 10 2.406 13.124 11.635 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.039 13.452 13.110 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.498 14.103 13.632 1.00 0.00 H new ATOM 0 HG SER A 10 3.213 11.462 13.025 1.00 0.00 H new ATOM 139 N ARG A 11 4.125 14.722 9.679 1.00 0.00 N ATOM 140 CA ARG A 11 4.372 15.951 8.893 1.00 0.00 C ATOM 141 C ARG A 11 3.347 16.071 7.749 1.00 0.00 C ATOM 142 O ARG A 11 2.452 15.241 7.634 1.00 0.00 O ATOM 143 CB ARG A 11 5.833 15.950 8.355 1.00 0.00 C ATOM 144 CG ARG A 11 6.936 16.024 9.438 1.00 0.00 C ATOM 145 CD ARG A 11 6.828 17.282 10.323 1.00 0.00 C ATOM 146 NE ARG A 11 7.998 17.425 11.217 1.00 0.00 N ATOM 147 CZ ARG A 11 7.979 17.916 12.464 1.00 0.00 C ATOM 148 NH1 ARG A 11 6.841 18.220 13.057 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 9.113 18.086 13.123 1.00 0.00 N ATOM 0 H ARG A 11 4.340 13.866 9.167 1.00 0.00 H new ATOM 0 HA ARG A 11 4.249 16.822 9.537 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.985 15.046 7.766 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.954 16.796 7.678 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.878 15.137 10.069 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.913 16.009 8.955 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.743 18.166 9.690 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.918 17.229 10.921 1.00 0.00 H new ATOM 0 HE ARG A 11 8.901 17.123 10.851 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.957 18.082 12.566 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.844 18.593 14.006 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.000 17.844 12.682 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.100 18.460 14.072 1.00 0.00 H new ATOM 163 N THR A 12 3.525 17.082 6.889 1.00 0.00 N ATOM 164 CA THR A 12 2.577 17.410 5.808 1.00 0.00 C ATOM 165 C THR A 12 3.346 17.819 4.534 1.00 0.00 C ATOM 166 O THR A 12 4.577 17.971 4.564 1.00 0.00 O ATOM 167 CB THR A 12 1.587 18.547 6.249 1.00 0.00 C ATOM 168 OG1 THR A 12 0.609 18.777 5.228 1.00 0.00 O ATOM 169 CG2 THR A 12 2.305 19.874 6.557 1.00 0.00 C ATOM 0 H THR A 12 4.335 17.701 6.921 1.00 0.00 H new ATOM 0 HA THR A 12 1.985 16.521 5.590 1.00 0.00 H new ATOM 0 HB THR A 12 1.109 18.202 7.166 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.003 19.487 5.515 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.572 20.623 6.856 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.020 19.722 7.366 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.832 20.218 5.667 1.00 0.00 H new ATOM 177 N PHE A 13 2.618 17.951 3.418 1.00 0.00 N ATOM 178 CA PHE A 13 3.163 18.419 2.128 1.00 0.00 C ATOM 179 C PHE A 13 2.531 19.786 1.777 1.00 0.00 C ATOM 180 O PHE A 13 1.390 20.064 2.185 1.00 0.00 O ATOM 181 CB PHE A 13 2.849 17.359 1.032 1.00 0.00 C ATOM 182 CG PHE A 13 3.846 17.290 -0.129 1.00 0.00 C ATOM 183 CD1 PHE A 13 3.683 18.063 -1.272 1.00 0.00 C ATOM 184 CD2 PHE A 13 4.937 16.419 -0.078 1.00 0.00 C ATOM 185 CE1 PHE A 13 4.569 17.968 -2.325 1.00 0.00 C ATOM 186 CE2 PHE A 13 5.827 16.331 -1.133 1.00 0.00 C ATOM 187 CZ PHE A 13 5.640 17.103 -2.257 1.00 0.00 C ATOM 0 H PHE A 13 1.622 17.734 3.380 1.00 0.00 H new ATOM 0 HA PHE A 13 4.244 18.545 2.191 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.801 16.378 1.504 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.859 17.566 0.625 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.851 18.748 -1.337 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.088 15.805 0.798 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.423 18.574 -3.207 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.669 15.657 -1.075 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.331 17.031 -3.084 1.00 0.00 H new ATOM 197 N PHE A 14 3.279 20.633 1.029 1.00 0.00 N ATOM 198 CA PHE A 14 2.816 21.967 0.573 1.00 0.00 C ATOM 199 C PHE A 14 1.543 21.862 -0.304 1.00 0.00 C ATOM 200 O PHE A 14 0.658 22.726 -0.244 1.00 0.00 O ATOM 201 CB PHE A 14 3.968 22.680 -0.193 1.00 0.00 C ATOM 202 CG PHE A 14 3.614 24.076 -0.725 1.00 0.00 C ATOM 203 CD1 PHE A 14 3.449 25.153 0.152 1.00 0.00 C ATOM 204 CD2 PHE A 14 3.451 24.311 -2.092 1.00 0.00 C ATOM 205 CE1 PHE A 14 3.133 26.414 -0.323 1.00 0.00 C ATOM 206 CE2 PHE A 14 3.133 25.571 -2.565 1.00 0.00 C ATOM 207 CZ PHE A 14 2.975 26.624 -1.681 1.00 0.00 C ATOM 0 H PHE A 14 4.226 20.409 0.723 1.00 0.00 H new ATOM 0 HA PHE A 14 2.547 22.559 1.448 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.829 22.766 0.470 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.272 22.053 -1.031 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.570 24.999 1.214 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.575 23.496 -2.790 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.010 27.235 0.368 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.008 25.733 -3.625 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.729 27.608 -2.051 1.00 0.00 H new ATOM 217 N SER A 15 1.467 20.791 -1.107 1.00 0.00 N ATOM 218 CA SER A 15 0.269 20.446 -1.889 1.00 0.00 C ATOM 219 C SER A 15 -0.416 19.244 -1.220 1.00 0.00 C ATOM 220 O SER A 15 0.263 18.292 -0.814 1.00 0.00 O ATOM 221 CB SER A 15 0.652 20.129 -3.351 1.00 0.00 C ATOM 222 OG SER A 15 1.661 19.148 -3.427 1.00 0.00 O ATOM 0 H SER A 15 2.238 20.136 -1.233 1.00 0.00 H new ATOM 0 HA SER A 15 -0.421 21.289 -1.911 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.230 19.786 -3.892 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.993 21.040 -3.843 1.00 0.00 H new ATOM 0 HG SER A 15 1.876 18.972 -4.367 1.00 0.00 H new ATOM 228 N GLU A 16 -1.757 19.287 -1.119 1.00 0.00 N ATOM 229 CA GLU A 16 -2.530 18.247 -0.417 1.00 0.00 C ATOM 230 C GLU A 16 -2.609 16.964 -1.270 1.00 0.00 C ATOM 231 O GLU A 16 -2.711 15.858 -0.729 1.00 0.00 O ATOM 232 CB GLU A 16 -3.947 18.757 -0.052 1.00 0.00 C ATOM 233 CG GLU A 16 -4.826 19.177 -1.249 1.00 0.00 C ATOM 234 CD GLU A 16 -6.297 19.383 -0.857 1.00 0.00 C ATOM 235 OE1 GLU A 16 -6.675 20.507 -0.476 1.00 0.00 O ATOM 236 OE2 GLU A 16 -7.076 18.406 -0.909 1.00 0.00 O1- ATOM 0 H GLU A 16 -2.329 20.033 -1.516 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.013 18.009 0.513 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.466 17.974 0.501 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.846 19.609 0.620 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.435 20.100 -1.676 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.764 18.415 -2.026 1.00 0.00 H new ATOM 243 N ASN A 17 -2.539 17.131 -2.613 1.00 0.00 N ATOM 244 CA ASN A 17 -2.495 16.002 -3.570 1.00 0.00 C ATOM 245 C ASN A 17 -1.090 15.370 -3.553 1.00 0.00 C ATOM 246 O ASN A 17 -0.932 14.160 -3.711 1.00 0.00 O ATOM 247 CB ASN A 17 -2.858 16.463 -5.009 1.00 0.00 C ATOM 248 CG ASN A 17 -4.298 16.960 -5.170 1.00 0.00 C ATOM 249 OD1 ASN A 17 -4.916 17.470 -4.238 1.00 0.00 O ATOM 250 ND2 ASN A 17 -4.842 16.835 -6.370 1.00 0.00 N ATOM 0 H ASN A 17 -2.512 18.047 -3.060 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.235 15.262 -3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.176 17.260 -5.305 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.694 15.632 -5.696 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.793 17.165 -6.536 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.311 16.409 -7.129 1.00 0.00 H new ATOM 257 N GLY A 18 -0.073 16.234 -3.375 1.00 0.00 N ATOM 258 CA GLY A 18 1.317 15.807 -3.214 1.00 0.00 C ATOM 259 C GLY A 18 1.522 14.997 -1.943 1.00 0.00 C ATOM 260 O GLY A 18 2.364 14.103 -1.903 1.00 0.00 O ATOM 0 H GLY A 18 -0.199 17.246 -3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.615 15.210 -4.076 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.965 16.683 -3.194 1.00 0.00 H new ATOM 264 N LEU A 19 0.733 15.333 -0.897 1.00 0.00 N ATOM 265 CA LEU A 19 0.670 14.574 0.365 1.00 0.00 C ATOM 266 C LEU A 19 0.097 13.174 0.116 1.00 0.00 C ATOM 267 O LEU A 19 0.595 12.201 0.657 1.00 0.00 O ATOM 268 CB LEU A 19 -0.181 15.366 1.400 1.00 0.00 C ATOM 269 CG LEU A 19 -0.130 14.917 2.910 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.081 13.741 3.220 1.00 0.00 C ATOM 271 CD2 LEU A 19 1.315 14.602 3.370 1.00 0.00 C ATOM 0 H LEU A 19 0.118 16.147 -0.909 1.00 0.00 H new ATOM 0 HA LEU A 19 1.674 14.448 0.770 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.127 16.411 1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.221 15.325 1.076 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.487 15.770 3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.001 13.477 4.275 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.107 14.034 2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.807 12.881 2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.305 14.297 4.416 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.723 13.796 2.760 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.935 15.492 3.258 1.00 0.00 H new ATOM 283 N ARG A 20 -0.974 13.117 -0.688 1.00 0.00 N ATOM 284 CA ARG A 20 -1.619 11.853 -1.117 1.00 0.00 C ATOM 285 C ARG A 20 -0.667 10.957 -1.935 1.00 0.00 C ATOM 286 O ARG A 20 -0.739 9.728 -1.849 1.00 0.00 O ATOM 287 CB ARG A 20 -2.874 12.176 -1.958 1.00 0.00 C ATOM 288 CG ARG A 20 -4.001 12.903 -1.198 1.00 0.00 C ATOM 289 CD ARG A 20 -4.607 12.043 -0.079 1.00 0.00 C ATOM 290 NE ARG A 20 -4.973 10.695 -0.555 1.00 0.00 N ATOM 291 CZ ARG A 20 -5.570 9.744 0.178 1.00 0.00 C ATOM 292 NH1 ARG A 20 -5.925 9.959 1.436 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -5.810 8.570 -0.367 1.00 0.00 N ATOM 0 H ARG A 20 -1.426 13.950 -1.066 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.894 11.302 -0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.575 12.790 -2.807 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.271 11.245 -2.362 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.610 13.826 -0.771 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.785 13.185 -1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.892 11.957 0.740 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.491 12.539 0.321 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.753 10.467 -1.525 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.746 10.865 1.869 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.378 9.219 1.972 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.542 8.393 -1.335 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.263 7.837 0.179 1.00 0.00 H new ATOM 307 N GLU A 21 0.206 11.585 -2.736 1.00 0.00 N ATOM 308 CA GLU A 21 1.238 10.883 -3.507 1.00 0.00 C ATOM 309 C GLU A 21 2.348 10.371 -2.560 1.00 0.00 C ATOM 310 O GLU A 21 2.882 9.268 -2.724 1.00 0.00 O ATOM 311 CB GLU A 21 1.815 11.845 -4.579 1.00 0.00 C ATOM 312 CG GLU A 21 2.839 11.207 -5.541 1.00 0.00 C ATOM 313 CD GLU A 21 3.367 12.198 -6.585 1.00 0.00 C ATOM 314 OE1 GLU A 21 2.675 12.430 -7.602 1.00 0.00 O ATOM 315 OE2 GLU A 21 4.461 12.766 -6.392 1.00 0.00 O1- ATOM 0 H GLU A 21 0.215 12.597 -2.867 1.00 0.00 H new ATOM 0 HA GLU A 21 0.803 10.019 -4.010 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.990 12.249 -5.166 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.289 12.687 -4.074 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.676 10.812 -4.965 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.376 10.362 -6.050 1.00 0.00 H new ATOM 322 N HIS A 22 2.667 11.208 -1.562 1.00 0.00 N ATOM 323 CA HIS A 22 3.620 10.903 -0.484 1.00 0.00 C ATOM 324 C HIS A 22 3.067 9.774 0.432 1.00 0.00 C ATOM 325 O HIS A 22 3.840 8.998 0.990 1.00 0.00 O ATOM 326 CB HIS A 22 3.921 12.210 0.317 1.00 0.00 C ATOM 327 CG HIS A 22 4.688 11.997 1.589 1.00 0.00 C ATOM 328 ND1 HIS A 22 6.049 11.882 1.657 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.227 11.771 2.841 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.366 11.573 2.920 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.285 11.480 3.685 1.00 0.00 N ATOM 0 H HIS A 22 2.259 12.139 -1.480 1.00 0.00 H new ATOM 0 HA HIS A 22 4.554 10.536 -0.909 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.483 12.891 -0.322 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.977 12.701 0.554 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.704 12.009 0.885 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.189 11.812 3.137 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.375 11.419 3.273 1.00 0.00 H new ATOM 339 N LEU A 23 1.731 9.693 0.562 1.00 0.00 N ATOM 340 CA LEU A 23 1.039 8.687 1.406 1.00 0.00 C ATOM 341 C LEU A 23 1.322 7.241 0.949 1.00 0.00 C ATOM 342 O LEU A 23 1.331 6.307 1.769 1.00 0.00 O ATOM 343 CB LEU A 23 -0.489 8.984 1.429 1.00 0.00 C ATOM 344 CG LEU A 23 -0.952 10.035 2.481 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.470 10.290 2.395 1.00 0.00 C ATOM 346 CD2 LEU A 23 -0.550 9.613 3.909 1.00 0.00 C ATOM 0 H LEU A 23 1.091 10.326 0.083 1.00 0.00 H new ATOM 0 HA LEU A 23 1.434 8.769 2.418 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.789 9.329 0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.020 8.051 1.616 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.442 10.970 2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.758 11.028 3.143 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.721 10.663 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.006 9.359 2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.887 10.367 4.620 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.012 8.656 4.149 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.534 9.518 3.969 1.00 0.00 H new ATOM 358 N GLN A 24 1.611 7.088 -0.349 1.00 0.00 N ATOM 359 CA GLN A 24 1.786 5.788 -1.008 1.00 0.00 C ATOM 360 C GLN A 24 3.172 5.177 -0.701 1.00 0.00 C ATOM 361 O GLN A 24 3.389 3.986 -0.947 1.00 0.00 O ATOM 362 CB GLN A 24 1.576 5.976 -2.525 1.00 0.00 C ATOM 363 CG GLN A 24 0.254 6.703 -2.881 1.00 0.00 C ATOM 364 CD GLN A 24 0.072 6.983 -4.369 1.00 0.00 C ATOM 365 OE1 GLN A 24 0.520 6.217 -5.219 1.00 0.00 O ATOM 366 NE2 GLN A 24 -0.586 8.088 -4.692 1.00 0.00 N ATOM 0 H GLN A 24 1.732 7.879 -0.982 1.00 0.00 H new ATOM 0 HA GLN A 24 1.048 5.084 -0.622 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.414 6.542 -2.932 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.586 4.999 -3.009 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.584 6.100 -2.532 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.215 7.647 -2.338 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.944 8.701 -3.960 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.734 8.325 -5.673 1.00 0.00 H new ATOM 375 N THR A 25 4.103 6.003 -0.152 1.00 0.00 N ATOM 376 CA THR A 25 5.448 5.552 0.259 1.00 0.00 C ATOM 377 C THR A 25 5.394 4.767 1.588 1.00 0.00 C ATOM 378 O THR A 25 6.421 4.283 2.064 1.00 0.00 O ATOM 379 CB THR A 25 6.424 6.768 0.415 1.00 0.00 C ATOM 380 OG1 THR A 25 6.028 7.587 1.529 1.00 0.00 O ATOM 381 CG2 THR A 25 6.465 7.629 -0.860 1.00 0.00 C ATOM 0 H THR A 25 3.937 6.995 0.015 1.00 0.00 H new ATOM 0 HA THR A 25 5.819 4.893 -0.525 1.00 0.00 H new ATOM 0 HB THR A 25 7.421 6.364 0.591 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.110 7.902 1.393 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.152 8.462 -0.714 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.804 7.021 -1.699 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.467 8.014 -1.071 1.00 0.00 H new ATOM 389 N HIS A 26 4.192 4.688 2.204 1.00 0.00 N ATOM 390 CA HIS A 26 3.962 3.926 3.457 1.00 0.00 C ATOM 391 C HIS A 26 2.878 2.849 3.262 1.00 0.00 C ATOM 392 O HIS A 26 2.579 2.097 4.195 1.00 0.00 O ATOM 393 CB HIS A 26 3.529 4.892 4.587 1.00 0.00 C ATOM 394 CG HIS A 26 4.411 6.098 4.724 1.00 0.00 C ATOM 395 ND1 HIS A 26 5.679 6.074 5.249 1.00 0.00 N ATOM 396 CD2 HIS A 26 4.169 7.389 4.406 1.00 0.00 C ATOM 397 CE1 HIS A 26 6.147 7.322 5.235 1.00 0.00 C ATOM 398 NE2 HIS A 26 5.267 8.170 4.739 1.00 0.00 N ATOM 0 H HIS A 26 3.355 5.149 1.849 1.00 0.00 H new ATOM 0 HA HIS A 26 4.895 3.433 3.728 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.507 5.221 4.399 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.521 4.350 5.533 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.257 7.758 3.959 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.128 7.605 5.587 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.371 9.178 4.625 1.00 0.00 H new ATOM 501 N TYR A 33 4.764 -6.672 -10.247 1.00 0.00 N ATOM 502 CA TYR A 33 4.656 -6.651 -11.708 1.00 0.00 C ATOM 503 C TYR A 33 3.219 -7.041 -12.088 1.00 0.00 C ATOM 504 O TYR A 33 2.661 -7.989 -11.520 1.00 0.00 O ATOM 505 CB TYR A 33 5.688 -7.618 -12.353 1.00 0.00 C ATOM 506 CG TYR A 33 5.999 -7.338 -13.850 1.00 0.00 C ATOM 507 CD1 TYR A 33 5.093 -7.664 -14.871 1.00 0.00 C ATOM 508 CD2 TYR A 33 7.205 -6.749 -14.238 1.00 0.00 C ATOM 509 CE1 TYR A 33 5.385 -7.424 -16.200 1.00 0.00 C ATOM 510 CE2 TYR A 33 7.495 -6.513 -15.571 1.00 0.00 C ATOM 511 CZ TYR A 33 6.583 -6.851 -16.540 1.00 0.00 C ATOM 512 OH TYR A 33 6.872 -6.617 -17.867 1.00 0.00 O ATOM 0 HA TYR A 33 4.878 -5.652 -12.084 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.618 -7.564 -11.787 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.317 -8.638 -12.259 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.146 -8.113 -14.612 1.00 0.00 H new ATOM 0 HD2 TYR A 33 7.926 -6.472 -13.483 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.672 -7.687 -16.968 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.437 -6.064 -15.848 1.00 0.00 H new ATOM 0 HH TYR A 33 7.758 -6.206 -17.941 1.00 0.00 H new ATOM 522 N MET A 34 2.628 -6.297 -13.035 1.00 0.00 N ATOM 523 CA MET A 34 1.266 -6.552 -13.521 1.00 0.00 C ATOM 524 C MET A 34 1.380 -7.452 -14.744 1.00 0.00 C ATOM 525 O MET A 34 1.942 -7.044 -15.770 1.00 0.00 O ATOM 526 CB MET A 34 0.547 -5.224 -13.877 1.00 0.00 C ATOM 527 CG MET A 34 -0.880 -5.404 -14.450 1.00 0.00 C ATOM 528 SD MET A 34 -1.695 -3.839 -14.859 1.00 0.00 S ATOM 529 CE MET A 34 -0.561 -3.135 -16.057 1.00 0.00 C ATOM 0 H MET A 34 3.082 -5.502 -13.485 1.00 0.00 H new ATOM 0 HA MET A 34 0.671 -7.036 -12.747 1.00 0.00 H new ATOM 0 HB2 MET A 34 0.491 -4.604 -12.982 1.00 0.00 H new ATOM 0 HB3 MET A 34 1.151 -4.681 -14.604 1.00 0.00 H new ATOM 0 HG2 MET A 34 -0.828 -6.023 -15.346 1.00 0.00 H new ATOM 0 HG3 MET A 34 -1.489 -5.943 -13.725 1.00 0.00 H new ATOM 0 HE1 MET A 34 -1.063 -2.342 -16.611 1.00 0.00 H new ATOM 0 HE2 MET A 34 0.306 -2.724 -15.540 1.00 0.00 H new ATOM 0 HE3 MET A 34 -0.236 -3.911 -16.750 1.00 0.00 H new ATOM 539 N CYS A 35 0.882 -8.683 -14.614 1.00 0.00 N ATOM 540 CA CYS A 35 1.039 -9.714 -15.644 1.00 0.00 C ATOM 541 C CYS A 35 0.410 -9.274 -16.991 1.00 0.00 C ATOM 542 O CYS A 35 -0.756 -8.866 -17.000 1.00 0.00 O ATOM 543 CB CYS A 35 0.386 -11.011 -15.181 1.00 0.00 C ATOM 544 SG CYS A 35 0.817 -12.422 -16.226 1.00 0.00 S ATOM 0 H CYS A 35 0.360 -8.994 -13.795 1.00 0.00 H new ATOM 0 HA CYS A 35 2.107 -9.868 -15.800 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.688 -11.219 -14.155 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.697 -10.886 -15.175 1.00 0.00 H new ATOM 0 HG CYS A 35 0.675 -13.523 -15.549 1.00 0.00 H new ATOM 549 N PRO A 36 1.171 -9.332 -18.130 1.00 0.00 N ATOM 550 CA PRO A 36 0.667 -8.949 -19.482 1.00 0.00 C ATOM 551 C PRO A 36 -0.713 -9.561 -19.856 1.00 0.00 C ATOM 552 O PRO A 36 -1.608 -8.825 -20.291 1.00 0.00 O ATOM 553 CB PRO A 36 1.792 -9.440 -20.423 1.00 0.00 C ATOM 554 CG PRO A 36 3.033 -9.333 -19.587 1.00 0.00 C ATOM 555 CD PRO A 36 2.610 -9.728 -18.189 1.00 0.00 C ATOM 0 HA PRO A 36 0.470 -7.879 -19.545 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.619 -10.465 -20.752 1.00 0.00 H new ATOM 0 HB3 PRO A 36 1.860 -8.824 -21.320 1.00 0.00 H new ATOM 0 HG2 PRO A 36 3.817 -9.991 -19.961 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.433 -8.319 -19.605 1.00 0.00 H new ATOM 0 HD2 PRO A 36 2.739 -10.797 -18.019 1.00 0.00 H new ATOM 0 HD3 PRO A 36 3.199 -9.211 -17.431 1.00 0.00 H new ATOM 563 N ILE A 37 -0.891 -10.890 -19.658 1.00 0.00 N ATOM 564 CA ILE A 37 -2.143 -11.575 -20.019 1.00 0.00 C ATOM 565 C ILE A 37 -3.220 -11.474 -18.906 1.00 0.00 C ATOM 566 O ILE A 37 -4.338 -11.015 -19.162 1.00 0.00 O ATOM 567 CB ILE A 37 -1.861 -13.101 -20.289 1.00 0.00 C ATOM 568 CG1 ILE A 37 -0.804 -13.292 -21.419 1.00 0.00 C ATOM 569 CG2 ILE A 37 -3.169 -13.871 -20.622 1.00 0.00 C ATOM 570 CD1 ILE A 37 -0.399 -14.739 -21.667 1.00 0.00 C ATOM 0 H ILE A 37 -0.183 -11.501 -19.252 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.522 -11.080 -20.913 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.451 -13.521 -19.370 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.201 -12.875 -22.345 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.087 -12.717 -21.167 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.937 -14.921 -20.803 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.862 -13.791 -19.784 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.627 -13.442 -21.513 1.00 0.00 H new ATOM 0 HD11 ILE A 37 0.339 -14.778 -22.468 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.031 -15.157 -20.757 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.277 -15.319 -21.953 1.00 0.00 H new ATOM 582 N CYS A 38 -2.881 -11.898 -17.666 1.00 0.00 N ATOM 583 CA CYS A 38 -3.903 -12.115 -16.614 1.00 0.00 C ATOM 584 C CYS A 38 -3.872 -11.079 -15.472 1.00 0.00 C ATOM 585 O CYS A 38 -4.755 -11.092 -14.612 1.00 0.00 O ATOM 586 CB CYS A 38 -3.779 -13.549 -16.055 1.00 0.00 C ATOM 587 SG CYS A 38 -2.420 -13.824 -14.874 1.00 0.00 S ATOM 0 H CYS A 38 -1.924 -12.094 -17.372 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.871 -11.979 -17.096 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.718 -13.811 -15.567 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.652 -14.235 -16.892 1.00 0.00 H new ATOM 0 HG CYS A 38 -1.322 -13.317 -15.350 1.00 0.00 H new ATOM 592 N GLY A 39 -2.854 -10.194 -15.462 1.00 0.00 N ATOM 593 CA GLY A 39 -2.764 -9.060 -14.521 1.00 0.00 C ATOM 594 C GLY A 39 -2.692 -9.415 -13.037 1.00 0.00 C ATOM 595 O GLY A 39 -3.089 -8.615 -12.194 1.00 0.00 O ATOM 0 H GLY A 39 -2.068 -10.247 -16.110 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.881 -8.474 -14.776 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.630 -8.417 -14.677 1.00 0.00 H new ATOM 599 N GLU A 40 -2.204 -10.629 -12.732 1.00 0.00 N ATOM 600 CA GLU A 40 -1.855 -11.051 -11.360 1.00 0.00 C ATOM 601 C GLU A 40 -0.616 -10.289 -10.834 1.00 0.00 C ATOM 602 O GLU A 40 0.260 -9.894 -11.623 1.00 0.00 O ATOM 603 CB GLU A 40 -1.611 -12.580 -11.345 1.00 0.00 C ATOM 604 CG GLU A 40 -2.851 -13.429 -11.701 1.00 0.00 C ATOM 605 CD GLU A 40 -3.935 -13.412 -10.606 1.00 0.00 C ATOM 606 OE1 GLU A 40 -3.863 -14.247 -9.683 1.00 0.00 O ATOM 607 OE2 GLU A 40 -4.850 -12.563 -10.655 1.00 0.00 O1- ATOM 0 H GLU A 40 -2.039 -11.351 -13.433 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.685 -10.811 -10.695 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.812 -12.815 -12.048 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.260 -12.870 -10.355 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.280 -13.061 -12.633 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.539 -14.458 -11.878 1.00 0.00 H new ATOM 614 N ARG A 41 -0.569 -10.085 -9.499 1.00 0.00 N ATOM 615 CA ARG A 41 0.505 -9.333 -8.817 1.00 0.00 C ATOM 616 C ARG A 41 1.594 -10.307 -8.344 1.00 0.00 C ATOM 617 O ARG A 41 1.284 -11.271 -7.630 1.00 0.00 O ATOM 618 CB ARG A 41 -0.067 -8.596 -7.572 1.00 0.00 C ATOM 619 CG ARG A 41 -1.376 -7.819 -7.813 1.00 0.00 C ATOM 620 CD ARG A 41 -2.020 -7.342 -6.501 1.00 0.00 C ATOM 621 NE ARG A 41 -3.406 -6.875 -6.687 1.00 0.00 N ATOM 622 CZ ARG A 41 -4.497 -7.388 -6.081 1.00 0.00 C ATOM 623 NH1 ARG A 41 -4.392 -8.432 -5.258 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 -5.688 -6.836 -6.298 1.00 0.00 N ATOM 0 H ARG A 41 -1.281 -10.441 -8.861 1.00 0.00 H new ATOM 0 HA ARG A 41 0.922 -8.609 -9.517 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.238 -9.328 -6.783 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.687 -7.900 -7.203 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.173 -6.958 -8.450 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.080 -8.454 -8.351 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.009 -8.157 -5.778 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.422 -6.534 -6.080 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.553 -6.097 -7.330 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.479 -8.852 -5.081 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.224 -8.811 -4.806 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.772 -6.031 -6.919 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.518 -7.218 -5.844 1.00 0.00 H new ATOM 638 N PHE A 42 2.854 -10.076 -8.750 1.00 0.00 N ATOM 639 CA PHE A 42 4.016 -10.864 -8.278 1.00 0.00 C ATOM 640 C PHE A 42 5.057 -9.929 -7.650 1.00 0.00 C ATOM 641 O PHE A 42 5.329 -8.875 -8.218 1.00 0.00 O ATOM 642 CB PHE A 42 4.627 -11.695 -9.441 1.00 0.00 C ATOM 643 CG PHE A 42 3.765 -12.913 -9.804 1.00 0.00 C ATOM 644 CD1 PHE A 42 2.574 -12.767 -10.514 1.00 0.00 C ATOM 645 CD2 PHE A 42 4.126 -14.195 -9.386 1.00 0.00 C ATOM 646 CE1 PHE A 42 1.776 -13.856 -10.794 1.00 0.00 C ATOM 647 CE2 PHE A 42 3.330 -15.285 -9.676 1.00 0.00 C ATOM 648 CZ PHE A 42 2.154 -15.113 -10.378 1.00 0.00 C ATOM 0 H PHE A 42 3.100 -9.341 -9.413 1.00 0.00 H new ATOM 0 HA PHE A 42 3.683 -11.568 -7.516 1.00 0.00 H new ATOM 0 HB2 PHE A 42 4.740 -11.059 -10.319 1.00 0.00 H new ATOM 0 HB3 PHE A 42 5.625 -12.030 -9.159 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.272 -11.786 -10.850 1.00 0.00 H new ATOM 0 HD2 PHE A 42 5.040 -14.336 -8.828 1.00 0.00 H new ATOM 0 HE1 PHE A 42 0.854 -13.723 -11.340 1.00 0.00 H new ATOM 0 HE2 PHE A 42 3.627 -16.272 -9.354 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.530 -15.965 -10.601 1.00 0.00 H new ATOM 658 N PRO A 43 5.709 -10.346 -6.503 1.00 0.00 N ATOM 659 CA PRO A 43 6.605 -9.471 -5.687 1.00 0.00 C ATOM 660 C PRO A 43 7.906 -9.062 -6.400 1.00 0.00 C ATOM 661 O PRO A 43 8.700 -8.292 -5.842 1.00 0.00 O ATOM 662 CB PRO A 43 6.908 -10.344 -4.439 1.00 0.00 C ATOM 663 CG PRO A 43 6.786 -11.748 -4.934 1.00 0.00 C ATOM 664 CD PRO A 43 5.641 -11.714 -5.919 1.00 0.00 C ATOM 0 HA PRO A 43 6.128 -8.517 -5.465 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.906 -10.145 -4.047 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.203 -10.144 -3.632 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.708 -12.080 -5.411 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.583 -12.439 -4.116 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.751 -12.481 -6.685 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.685 -11.891 -5.426 1.00 0.00 H new ATOM 672 N SER A 44 8.123 -9.593 -7.611 1.00 0.00 N ATOM 673 CA SER A 44 9.289 -9.258 -8.425 1.00 0.00 C ATOM 674 C SER A 44 8.993 -9.443 -9.913 1.00 0.00 C ATOM 675 O SER A 44 8.031 -10.117 -10.311 1.00 0.00 O ATOM 676 CB SER A 44 10.503 -10.128 -8.010 1.00 0.00 C ATOM 677 OG SER A 44 10.197 -11.512 -8.037 1.00 0.00 O ATOM 0 H SER A 44 7.494 -10.265 -8.049 1.00 0.00 H new ATOM 0 HA SER A 44 9.529 -8.209 -8.254 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.339 -9.928 -8.681 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.825 -9.847 -7.007 1.00 0.00 H new ATOM 0 HG SER A 44 10.987 -12.027 -7.771 1.00 0.00 H new ATOM 683 N LEU A 45 9.877 -8.857 -10.719 1.00 0.00 N ATOM 684 CA LEU A 45 9.933 -9.049 -12.184 1.00 0.00 C ATOM 685 C LEU A 45 10.841 -10.261 -12.511 1.00 0.00 C ATOM 686 O LEU A 45 11.621 -10.247 -13.468 1.00 0.00 O ATOM 687 CB LEU A 45 10.407 -7.719 -12.876 1.00 0.00 C ATOM 688 CG LEU A 45 11.455 -6.835 -12.104 1.00 0.00 C ATOM 689 CD1 LEU A 45 12.826 -7.526 -11.931 1.00 0.00 C ATOM 690 CD2 LEU A 45 11.614 -5.451 -12.765 1.00 0.00 C ATOM 0 H LEU A 45 10.594 -8.220 -10.373 1.00 0.00 H new ATOM 0 HA LEU A 45 8.943 -9.274 -12.580 1.00 0.00 H new ATOM 0 HB2 LEU A 45 10.833 -7.977 -13.846 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.526 -7.107 -13.068 1.00 0.00 H new ATOM 0 HG LEU A 45 11.052 -6.696 -11.101 1.00 0.00 H new ATOM 0 HD11 LEU A 45 13.502 -6.863 -11.391 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.699 -8.451 -11.369 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.246 -7.752 -12.911 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.345 -4.864 -12.209 1.00 0.00 H new ATOM 0 HD22 LEU A 45 11.955 -5.576 -13.793 1.00 0.00 H new ATOM 0 HD23 LEU A 45 10.655 -4.934 -12.762 1.00 0.00 H new ATOM 702 N LEU A 46 10.664 -11.330 -11.714 1.00 0.00 N ATOM 703 CA LEU A 46 11.528 -12.523 -11.692 1.00 0.00 C ATOM 704 C LEU A 46 10.626 -13.733 -11.416 1.00 0.00 C ATOM 705 O LEU A 46 10.668 -14.729 -12.141 1.00 0.00 O ATOM 706 CB LEU A 46 12.633 -12.397 -10.603 1.00 0.00 C ATOM 707 CG LEU A 46 13.691 -11.257 -10.795 1.00 0.00 C ATOM 708 CD1 LEU A 46 14.667 -11.177 -9.596 1.00 0.00 C ATOM 709 CD2 LEU A 46 14.462 -11.428 -12.128 1.00 0.00 C ATOM 0 H LEU A 46 9.893 -11.389 -11.048 1.00 0.00 H new ATOM 0 HA LEU A 46 12.041 -12.636 -12.647 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.145 -12.248 -9.640 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.164 -13.347 -10.547 1.00 0.00 H new ATOM 0 HG LEU A 46 13.147 -10.313 -10.839 1.00 0.00 H new ATOM 0 HD11 LEU A 46 15.386 -10.375 -9.765 1.00 0.00 H new ATOM 0 HD12 LEU A 46 14.106 -10.975 -8.683 1.00 0.00 H new ATOM 0 HD13 LEU A 46 15.197 -12.124 -9.494 1.00 0.00 H new ATOM 0 HD21 LEU A 46 15.189 -10.623 -12.234 1.00 0.00 H new ATOM 0 HD22 LEU A 46 14.980 -12.387 -12.128 1.00 0.00 H new ATOM 0 HD23 LEU A 46 13.760 -11.395 -12.961 1.00 0.00 H new ATOM 721 N THR A 47 9.812 -13.612 -10.344 1.00 0.00 N ATOM 722 CA THR A 47 8.696 -14.538 -10.067 1.00 0.00 C ATOM 723 C THR A 47 7.651 -14.484 -11.195 1.00 0.00 C ATOM 724 O THR A 47 7.097 -15.519 -11.585 1.00 0.00 O ATOM 725 CB THR A 47 8.009 -14.204 -8.698 1.00 0.00 C ATOM 726 OG1 THR A 47 7.687 -12.803 -8.640 1.00 0.00 O ATOM 727 CG2 THR A 47 8.906 -14.566 -7.507 1.00 0.00 C ATOM 0 H THR A 47 9.911 -12.871 -9.650 1.00 0.00 H new ATOM 0 HA THR A 47 9.112 -15.544 -10.012 1.00 0.00 H new ATOM 0 HB THR A 47 7.100 -14.801 -8.633 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.490 -12.292 -8.404 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.393 -14.319 -6.577 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.125 -15.633 -7.528 1.00 0.00 H new ATOM 0 HG23 THR A 47 9.837 -14.003 -7.569 1.00 0.00 H new ATOM 735 N LEU A 48 7.401 -13.256 -11.713 1.00 0.00 N ATOM 736 CA LEU A 48 6.512 -13.037 -12.866 1.00 0.00 C ATOM 737 C LEU A 48 7.120 -13.682 -14.130 1.00 0.00 C ATOM 738 O LEU A 48 6.393 -14.234 -14.947 1.00 0.00 O ATOM 739 CB LEU A 48 6.251 -11.505 -13.059 1.00 0.00 C ATOM 740 CG LEU A 48 5.093 -11.058 -14.042 1.00 0.00 C ATOM 741 CD1 LEU A 48 5.476 -11.166 -15.542 1.00 0.00 C ATOM 742 CD2 LEU A 48 3.780 -11.808 -13.745 1.00 0.00 C ATOM 0 H LEU A 48 7.810 -12.399 -11.341 1.00 0.00 H new ATOM 0 HA LEU A 48 5.549 -13.514 -12.682 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.038 -11.078 -12.079 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.178 -11.052 -13.410 1.00 0.00 H new ATOM 0 HG LEU A 48 4.933 -9.997 -13.848 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.635 -10.844 -16.156 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.338 -10.530 -15.744 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.724 -12.200 -15.781 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.007 -11.477 -14.438 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.938 -12.880 -13.864 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.465 -11.599 -12.723 1.00 0.00 H new ATOM 754 N THR A 49 8.457 -13.607 -14.262 1.00 0.00 N ATOM 755 CA THR A 49 9.194 -14.164 -15.418 1.00 0.00 C ATOM 756 C THR A 49 9.054 -15.705 -15.472 1.00 0.00 C ATOM 757 O THR A 49 8.866 -16.298 -16.544 1.00 0.00 O ATOM 758 CB THR A 49 10.699 -13.746 -15.357 1.00 0.00 C ATOM 759 OG1 THR A 49 10.778 -12.325 -15.183 1.00 0.00 O ATOM 760 CG2 THR A 49 11.484 -14.159 -16.618 1.00 0.00 C ATOM 0 H THR A 49 9.060 -13.159 -13.572 1.00 0.00 H new ATOM 0 HA THR A 49 8.759 -13.756 -16.330 1.00 0.00 H new ATOM 0 HB THR A 49 11.155 -14.267 -14.515 1.00 0.00 H new ATOM 0 HG1 THR A 49 11.718 -12.052 -15.142 1.00 0.00 H new ATOM 0 HG21 THR A 49 12.523 -13.843 -16.520 1.00 0.00 H new ATOM 0 HG22 THR A 49 11.444 -15.242 -16.733 1.00 0.00 H new ATOM 0 HG23 THR A 49 11.042 -13.684 -17.494 1.00 0.00 H new ATOM 768 N GLU A 50 9.139 -16.327 -14.290 1.00 0.00 N ATOM 769 CA GLU A 50 8.902 -17.770 -14.112 1.00 0.00 C ATOM 770 C GLU A 50 7.429 -18.132 -14.435 1.00 0.00 C ATOM 771 O GLU A 50 7.168 -19.116 -15.121 1.00 0.00 O ATOM 772 CB GLU A 50 9.271 -18.203 -12.668 1.00 0.00 C ATOM 773 CG GLU A 50 10.756 -17.986 -12.298 1.00 0.00 C ATOM 774 CD GLU A 50 11.064 -18.313 -10.825 1.00 0.00 C ATOM 775 OE1 GLU A 50 11.364 -19.486 -10.509 1.00 0.00 O ATOM 776 OE2 GLU A 50 10.972 -17.405 -9.964 1.00 0.00 O1- ATOM 0 H GLU A 50 9.375 -15.843 -13.424 1.00 0.00 H new ATOM 0 HA GLU A 50 9.541 -18.312 -14.809 1.00 0.00 H new ATOM 0 HB2 GLU A 50 8.649 -17.649 -11.965 1.00 0.00 H new ATOM 0 HB3 GLU A 50 9.029 -19.259 -12.545 1.00 0.00 H new ATOM 0 HG2 GLU A 50 11.379 -18.608 -12.940 1.00 0.00 H new ATOM 0 HG3 GLU A 50 11.027 -16.949 -12.498 1.00 0.00 H new ATOM 783 N HIS A 51 6.493 -17.296 -13.960 1.00 0.00 N ATOM 784 CA HIS A 51 5.028 -17.495 -14.121 1.00 0.00 C ATOM 785 C HIS A 51 4.576 -17.410 -15.598 1.00 0.00 C ATOM 786 O HIS A 51 3.776 -18.233 -16.057 1.00 0.00 O ATOM 787 CB HIS A 51 4.271 -16.447 -13.242 1.00 0.00 C ATOM 788 CG HIS A 51 2.818 -16.199 -13.593 1.00 0.00 C ATOM 789 ND1 HIS A 51 1.793 -17.077 -13.341 1.00 0.00 N ATOM 790 CD2 HIS A 51 2.236 -15.116 -14.174 1.00 0.00 C ATOM 791 CE1 HIS A 51 0.651 -16.513 -13.764 1.00 0.00 C ATOM 792 NE2 HIS A 51 0.865 -15.311 -14.280 1.00 0.00 N ATOM 0 H HIS A 51 6.727 -16.448 -13.444 1.00 0.00 H new ATOM 0 HA HIS A 51 4.783 -18.503 -13.787 1.00 0.00 H new ATOM 0 HB2 HIS A 51 4.321 -16.772 -12.203 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.805 -15.499 -13.305 1.00 0.00 H new ATOM 0 HD1 HIS A 51 1.884 -17.996 -12.908 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.763 -14.233 -14.505 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.320 -16.980 -13.693 1.00 0.00 H new ATOM 800 N LYS A 52 5.089 -16.405 -16.319 1.00 0.00 N ATOM 801 CA LYS A 52 4.626 -16.061 -17.676 1.00 0.00 C ATOM 802 C LYS A 52 4.942 -17.169 -18.704 1.00 0.00 C ATOM 803 O LYS A 52 4.166 -17.377 -19.634 1.00 0.00 O ATOM 804 CB LYS A 52 5.192 -14.680 -18.116 1.00 0.00 C ATOM 805 CG LYS A 52 6.719 -14.630 -18.355 1.00 0.00 C ATOM 806 CD LYS A 52 7.286 -13.184 -18.431 1.00 0.00 C ATOM 807 CE LYS A 52 6.624 -12.304 -19.508 1.00 0.00 C ATOM 808 NZ LYS A 52 6.814 -12.837 -20.872 1.00 0.00 N1+ ATOM 0 H LYS A 52 5.840 -15.804 -15.979 1.00 0.00 H new ATOM 0 HA LYS A 52 3.539 -15.983 -17.641 1.00 0.00 H new ATOM 0 HB2 LYS A 52 4.688 -14.377 -19.034 1.00 0.00 H new ATOM 0 HB3 LYS A 52 4.937 -13.943 -17.354 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.223 -15.168 -17.552 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.951 -15.152 -19.283 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.162 -12.705 -17.460 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.357 -13.235 -18.627 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.557 -12.222 -19.299 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.038 -11.297 -19.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.350 -12.208 -21.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.831 -12.892 -21.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.396 -13.787 -20.935 1.00 0.00 H new ATOM 822 N VAL A 53 6.074 -17.876 -18.538 1.00 0.00 N ATOM 823 CA VAL A 53 6.470 -18.967 -19.448 1.00 0.00 C ATOM 824 C VAL A 53 5.642 -20.259 -19.196 1.00 0.00 C ATOM 825 O VAL A 53 5.399 -21.032 -20.125 1.00 0.00 O ATOM 826 CB VAL A 53 8.012 -19.267 -19.350 1.00 0.00 C ATOM 827 CG1 VAL A 53 8.848 -18.008 -19.691 1.00 0.00 C ATOM 828 CG2 VAL A 53 8.411 -19.839 -17.969 1.00 0.00 C ATOM 0 H VAL A 53 6.734 -17.710 -17.778 1.00 0.00 H new ATOM 0 HA VAL A 53 6.255 -18.628 -20.461 1.00 0.00 H new ATOM 0 HB VAL A 53 8.233 -20.036 -20.090 1.00 0.00 H new ATOM 0 HG11 VAL A 53 9.909 -18.244 -19.615 1.00 0.00 H new ATOM 0 HG12 VAL A 53 8.620 -17.684 -20.706 1.00 0.00 H new ATOM 0 HG13 VAL A 53 8.604 -17.209 -18.992 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.484 -20.030 -17.950 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.157 -19.120 -17.190 1.00 0.00 H new ATOM 0 HG23 VAL A 53 7.874 -20.771 -17.792 1.00 0.00 H new ATOM 838 N THR A 54 5.217 -20.462 -17.934 1.00 0.00 N ATOM 839 CA THR A 54 4.441 -21.650 -17.498 1.00 0.00 C ATOM 840 C THR A 54 2.939 -21.291 -17.337 1.00 0.00 C ATOM 841 O THR A 54 2.234 -21.863 -16.491 1.00 0.00 O ATOM 842 CB THR A 54 5.054 -22.246 -16.173 1.00 0.00 C ATOM 843 OG1 THR A 54 4.429 -23.499 -15.842 1.00 0.00 O ATOM 844 CG2 THR A 54 4.912 -21.285 -14.992 1.00 0.00 C ATOM 0 H THR A 54 5.402 -19.803 -17.178 1.00 0.00 H new ATOM 0 HA THR A 54 4.507 -22.421 -18.265 1.00 0.00 H new ATOM 0 HB THR A 54 6.116 -22.403 -16.361 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.455 -23.406 -15.905 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.348 -21.737 -14.101 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.431 -20.353 -15.217 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.856 -21.079 -14.815 1.00 0.00 H new ATOM 852 N HIS A 55 2.450 -20.380 -18.210 1.00 0.00 N ATOM 853 CA HIS A 55 1.180 -19.651 -17.992 1.00 0.00 C ATOM 854 C HIS A 55 -0.035 -20.625 -18.000 1.00 0.00 C ATOM 855 O HIS A 55 -0.558 -20.963 -16.922 1.00 0.00 O ATOM 856 CB HIS A 55 0.992 -18.517 -19.059 1.00 0.00 C ATOM 857 CG HIS A 55 0.203 -17.346 -18.536 1.00 0.00 C ATOM 858 ND1 HIS A 55 -1.167 -17.233 -18.572 1.00 0.00 N ATOM 859 CD2 HIS A 55 0.642 -16.261 -17.876 1.00 0.00 C ATOM 860 CE1 HIS A 55 -1.498 -16.109 -17.923 1.00 0.00 C ATOM 861 NE2 HIS A 55 -0.423 -15.481 -17.471 1.00 0.00 N ATOM 862 OXT HIS A 55 -0.429 -21.088 -19.078 1.00 0.00 O ATOM 0 H HIS A 55 2.921 -20.131 -19.080 1.00 0.00 H new ATOM 0 HA HIS A 55 1.230 -19.185 -17.008 1.00 0.00 H new ATOM 0 HB2 HIS A 55 1.971 -18.170 -19.390 1.00 0.00 H new ATOM 0 HB3 HIS A 55 0.487 -18.928 -19.933 1.00 0.00 H new ATOM 0 HD2 HIS A 55 1.681 -16.032 -17.689 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -2.511 -15.760 -17.786 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -0.389 -14.611 -16.940 1.00 0.00 H new