USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 494 hydrogens (10 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 27 HIS : no HE2:sc= -6.89! C(o=-4.1!,f=-11!) USER MOD Set 1.2: A 68 ITP O2 : rot -41:sc= 1.2 USER MOD Set 1.3: A 68 ITP O5 : rot 20:sc= 1.58 USER MOD Set 2.1: A 26 HIS : no HD1:sc= -1.73 K(o=-1.3,f=-3.4) USER MOD Set 2.2: A 68 ITP O4 : rot 83:sc= -0.76! USER MOD Set 2.3: A 68 ITP O6 : rot 177:sc= 1.17 USER MOD Single : A 1 ARG N :NH3+ -109:sc= 0.765 (180deg=0.0059) USER MOD Single : A 2 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.508) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -2.07! C(o=-2.1!,f=-2.6!) USER MOD Single : A 11 ASN : amide:sc= -0.367 X(o=-0.37,f=-0.15) USER MOD Single : A 13 MET CE :methyl -145:sc= -2.28! (180deg=-3.3!) USER MOD Single : A 17 LYS NZ :NH3+ -122:sc= 0.501 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= -0.176 USER MOD Single : A 22 THR OG1 : rot -27:sc= 0.123 USER MOD Single : A 30 GLN : amide:sc=-0.00677 X(o=-0.0068,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.353 K(o=-0.35,f=-4.7!) USER MOD Single : A 40 SER OG : rot -49:sc= -0.686 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -4.77! C(o=-4.8!,f=-9.7!) USER MOD Single : A 46 THR OG1 : rot -149:sc= -1.5! USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 38:sc= 0.0164 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 CYS SG : rot -145:sc= -1.81! USER MOD Single : A 61 ASN : amide:sc= -0.821 K(o=-0.82,f=-2.1) USER MOD Single : A 64 GLN : amide:sc=-0.00013 X(o=-0.00013,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.573 -2.820 -0.001 1.00 0.00 N ATOM 2 CA ARG A 1 12.663 -3.760 -0.395 1.00 0.00 C ATOM 3 C ARG A 1 12.097 -5.163 -0.624 1.00 0.00 C ATOM 4 O ARG A 1 10.983 -5.462 -0.243 1.00 0.00 O ATOM 5 CB ARG A 1 13.629 -3.756 0.787 1.00 0.00 C ATOM 6 CG ARG A 1 14.784 -4.717 0.508 1.00 0.00 C ATOM 7 CD ARG A 1 15.774 -4.673 1.673 1.00 0.00 C ATOM 8 NE ARG A 1 16.937 -5.484 1.218 1.00 0.00 N ATOM 9 CZ ARG A 1 17.989 -4.897 0.720 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.872 -3.740 0.126 1.00 0.00 N ATOM 11 NH2 ARG A 1 19.160 -5.467 0.815 1.00 0.00 N ATOM 0 H1 ARG A 1 11.385 -2.159 -0.782 1.00 0.00 H new ATOM 0 H2 ARG A 1 10.709 -3.359 0.211 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.864 -2.286 0.843 1.00 0.00 H new ATOM 0 HA ARG A 1 13.151 -3.463 -1.323 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.012 -2.749 0.953 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.107 -4.053 1.697 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.405 -5.730 0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.285 -4.441 -0.420 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.071 -3.649 1.901 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.335 -5.087 2.581 1.00 0.00 H new ATOM 0 HE ARG A 1 16.910 -6.501 1.296 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.957 -3.295 0.052 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.695 -3.281 -0.263 1.00 0.00 H new ATOM 0 HH21 ARG A 1 19.251 -6.371 1.279 1.00 0.00 H new ATOM 0 HH22 ARG A 1 19.984 -5.008 0.426 1.00 0.00 H new ATOM 27 N LYS A 2 12.855 -6.027 -1.247 1.00 0.00 N ATOM 28 CA LYS A 2 12.355 -7.409 -1.501 1.00 0.00 C ATOM 29 C LYS A 2 10.902 -7.357 -1.969 1.00 0.00 C ATOM 30 O LYS A 2 10.121 -8.250 -1.711 1.00 0.00 O ATOM 31 CB LYS A 2 12.460 -8.127 -0.157 1.00 0.00 C ATOM 32 CG LYS A 2 12.916 -9.569 -0.386 1.00 0.00 C ATOM 33 CD LYS A 2 13.595 -10.095 0.879 1.00 0.00 C ATOM 34 CE LYS A 2 14.742 -11.029 0.488 1.00 0.00 C ATOM 35 NZ LYS A 2 14.097 -12.129 -0.285 1.00 0.00 N ATOM 0 H LYS A 2 13.796 -5.835 -1.590 1.00 0.00 H new ATOM 0 HA LYS A 2 12.925 -7.920 -2.276 1.00 0.00 H new ATOM 0 HB2 LYS A 2 13.167 -7.609 0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.495 -8.115 0.351 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.061 -10.196 -0.641 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.607 -9.614 -1.228 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.974 -9.264 1.474 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.873 -10.627 1.498 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.487 -10.508 -0.113 1.00 0.00 H new ATOM 0 HE3 LYS A 2 15.255 -11.414 1.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 14.709 -12.970 -0.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.178 -12.361 0.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.954 -11.824 -1.269 1.00 0.00 H new ATOM 49 N TRP A 3 10.534 -6.307 -2.651 1.00 0.00 N ATOM 50 CA TRP A 3 9.132 -6.178 -3.136 1.00 0.00 C ATOM 51 C TRP A 3 9.070 -5.126 -4.245 1.00 0.00 C ATOM 52 O TRP A 3 10.081 -4.730 -4.790 1.00 0.00 O ATOM 53 CB TRP A 3 8.339 -5.717 -1.911 1.00 0.00 C ATOM 54 CG TRP A 3 6.932 -6.219 -1.996 1.00 0.00 C ATOM 55 CD1 TRP A 3 5.828 -5.439 -1.968 1.00 0.00 C ATOM 56 CD2 TRP A 3 6.459 -7.593 -2.116 1.00 0.00 C ATOM 57 NE1 TRP A 3 4.708 -6.245 -2.063 1.00 0.00 N ATOM 58 CE2 TRP A 3 5.045 -7.580 -2.157 1.00 0.00 C ATOM 59 CE3 TRP A 3 7.113 -8.837 -2.193 1.00 0.00 C ATOM 60 CZ2 TRP A 3 4.305 -8.758 -2.270 1.00 0.00 C ATOM 61 CZ3 TRP A 3 6.371 -10.024 -2.306 1.00 0.00 C ATOM 62 CH2 TRP A 3 4.970 -9.984 -2.345 1.00 0.00 C ATOM 0 H TRP A 3 11.148 -5.529 -2.894 1.00 0.00 H new ATOM 0 HA TRP A 3 8.738 -7.107 -3.549 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.812 -6.086 -1.001 1.00 0.00 H new ATOM 0 HB3 TRP A 3 8.343 -4.629 -1.853 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.822 -4.362 -1.885 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.750 -5.895 -2.064 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.192 -8.879 -2.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.226 -8.722 -2.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.883 -10.973 -2.363 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.405 -10.900 -2.433 1.00 0.00 H new ATOM 73 N ALA A 4 7.900 -4.662 -4.580 1.00 0.00 N ATOM 74 CA ALA A 4 7.795 -3.629 -5.649 1.00 0.00 C ATOM 75 C ALA A 4 8.489 -2.343 -5.189 1.00 0.00 C ATOM 76 O ALA A 4 9.274 -1.758 -5.909 1.00 0.00 O ATOM 77 CB ALA A 4 6.295 -3.401 -5.834 1.00 0.00 C ATOM 0 H ALA A 4 7.015 -4.951 -4.163 1.00 0.00 H new ATOM 0 HA ALA A 4 8.271 -3.936 -6.580 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.134 -2.650 -6.608 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.819 -4.336 -6.130 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.861 -3.054 -4.896 1.00 0.00 H new ATOM 83 N GLU A 5 8.211 -1.915 -3.986 1.00 0.00 N ATOM 84 CA GLU A 5 8.851 -0.680 -3.448 1.00 0.00 C ATOM 85 C GLU A 5 10.350 -0.920 -3.280 1.00 0.00 C ATOM 86 O GLU A 5 10.877 -0.903 -2.185 1.00 0.00 O ATOM 87 CB GLU A 5 8.184 -0.460 -2.088 1.00 0.00 C ATOM 88 CG GLU A 5 8.358 0.998 -1.657 1.00 0.00 C ATOM 89 CD GLU A 5 9.202 1.054 -0.382 1.00 0.00 C ATOM 90 OE1 GLU A 5 8.710 0.629 0.650 1.00 0.00 O ATOM 91 OE2 GLU A 5 10.327 1.521 -0.458 1.00 0.00 O ATOM 0 H GLU A 5 7.561 -2.373 -3.347 1.00 0.00 H new ATOM 0 HA GLU A 5 8.731 0.183 -4.102 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.124 -0.707 -2.148 1.00 0.00 H new ATOM 0 HB3 GLU A 5 8.625 -1.124 -1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.840 1.568 -2.451 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.384 1.456 -1.482 1.00 0.00 H new ATOM 98 N ASP A 6 11.031 -1.168 -4.360 1.00 0.00 N ATOM 99 CA ASP A 6 12.495 -1.440 -4.280 1.00 0.00 C ATOM 100 C ASP A 6 13.313 -0.148 -4.147 1.00 0.00 C ATOM 101 O ASP A 6 14.414 -0.056 -4.653 1.00 0.00 O ATOM 102 CB ASP A 6 12.832 -2.139 -5.595 1.00 0.00 C ATOM 103 CG ASP A 6 12.494 -1.211 -6.764 1.00 0.00 C ATOM 104 OD1 ASP A 6 11.547 -0.453 -6.637 1.00 0.00 O ATOM 105 OD2 ASP A 6 13.190 -1.272 -7.764 1.00 0.00 O ATOM 0 H ASP A 6 10.637 -1.195 -5.301 1.00 0.00 H new ATOM 0 HA ASP A 6 12.737 -2.040 -3.403 1.00 0.00 H new ATOM 0 HB2 ASP A 6 13.889 -2.402 -5.619 1.00 0.00 H new ATOM 0 HB3 ASP A 6 12.270 -3.069 -5.680 1.00 0.00 H new ATOM 110 N ASN A 7 12.798 0.844 -3.472 1.00 0.00 N ATOM 111 CA ASN A 7 13.562 2.117 -3.313 1.00 0.00 C ATOM 112 C ASN A 7 14.263 2.494 -4.623 1.00 0.00 C ATOM 113 O ASN A 7 15.266 3.179 -4.626 1.00 0.00 O ATOM 114 CB ASN A 7 14.593 1.828 -2.222 1.00 0.00 C ATOM 115 CG ASN A 7 14.626 2.994 -1.231 1.00 0.00 C ATOM 116 OD1 ASN A 7 14.108 2.890 -0.136 1.00 0.00 O ATOM 117 ND2 ASN A 7 15.214 4.108 -1.571 1.00 0.00 N ATOM 0 H ASN A 7 11.882 0.829 -3.024 1.00 0.00 H new ATOM 0 HA ASN A 7 12.911 2.952 -3.053 1.00 0.00 H new ATOM 0 HB2 ASN A 7 14.340 0.903 -1.704 1.00 0.00 H new ATOM 0 HB3 ASN A 7 15.578 1.686 -2.666 1.00 0.00 H new ATOM 0 HD21 ASN A 7 15.239 4.891 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 7 15.649 4.196 -2.490 1.00 0.00 H new ATOM 124 N GLU A 8 13.739 2.059 -5.734 1.00 0.00 N ATOM 125 CA GLU A 8 14.371 2.400 -7.040 1.00 0.00 C ATOM 126 C GLU A 8 13.281 2.694 -8.071 1.00 0.00 C ATOM 127 O GLU A 8 13.533 2.783 -9.257 1.00 0.00 O ATOM 128 CB GLU A 8 15.177 1.162 -7.433 1.00 0.00 C ATOM 129 CG GLU A 8 16.519 1.597 -8.028 1.00 0.00 C ATOM 130 CD GLU A 8 17.567 1.693 -6.917 1.00 0.00 C ATOM 131 OE1 GLU A 8 18.157 0.675 -6.596 1.00 0.00 O ATOM 132 OE2 GLU A 8 17.763 2.785 -6.406 1.00 0.00 O ATOM 0 H GLU A 8 12.900 1.482 -5.795 1.00 0.00 H new ATOM 0 HA GLU A 8 15.007 3.283 -6.982 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.341 0.529 -6.561 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.621 0.567 -8.158 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.841 0.882 -8.785 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.412 2.561 -8.525 1.00 0.00 H new ATOM 139 N VAL A 9 12.069 2.850 -7.617 1.00 0.00 N ATOM 140 CA VAL A 9 10.950 3.146 -8.552 1.00 0.00 C ATOM 141 C VAL A 9 10.238 4.428 -8.111 1.00 0.00 C ATOM 142 O VAL A 9 9.269 4.393 -7.379 1.00 0.00 O ATOM 143 CB VAL A 9 10.014 1.939 -8.441 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.442 1.859 -7.025 1.00 0.00 C ATOM 145 CG2 VAL A 9 8.872 2.087 -9.447 1.00 0.00 C ATOM 0 H VAL A 9 11.805 2.785 -6.634 1.00 0.00 H new ATOM 0 HA VAL A 9 11.286 3.301 -9.577 1.00 0.00 H new ATOM 0 HB VAL A 9 10.572 1.027 -8.655 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.776 0.999 -6.949 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.257 1.751 -6.309 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.885 2.770 -6.806 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.205 1.228 -9.369 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.315 3.000 -9.234 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.281 2.139 -10.456 1.00 0.00 H new ATOM 155 N GLN A 10 10.717 5.563 -8.542 1.00 0.00 N ATOM 156 CA GLN A 10 10.070 6.846 -8.136 1.00 0.00 C ATOM 157 C GLN A 10 8.877 7.169 -9.043 1.00 0.00 C ATOM 158 O GLN A 10 8.587 8.317 -9.313 1.00 0.00 O ATOM 159 CB GLN A 10 11.162 7.905 -8.289 1.00 0.00 C ATOM 160 CG GLN A 10 12.078 7.870 -7.064 1.00 0.00 C ATOM 161 CD GLN A 10 12.610 6.450 -6.870 1.00 0.00 C ATOM 162 OE1 GLN A 10 13.450 5.995 -7.621 1.00 0.00 O ATOM 163 NE2 GLN A 10 12.154 5.723 -5.886 1.00 0.00 N ATOM 0 H GLN A 10 11.526 5.659 -9.156 1.00 0.00 H new ATOM 0 HA GLN A 10 9.680 6.799 -7.119 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.740 7.719 -9.194 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.714 8.893 -8.394 1.00 0.00 H new ATOM 0 HG2 GLN A 10 12.906 8.566 -7.195 1.00 0.00 H new ATOM 0 HG3 GLN A 10 11.531 8.190 -6.177 1.00 0.00 H new ATOM 0 HE21 GLN A 10 11.449 6.104 -5.255 1.00 0.00 H new ATOM 0 HE22 GLN A 10 12.503 4.774 -5.748 1.00 0.00 H new ATOM 172 N ASN A 11 8.177 6.169 -9.508 1.00 0.00 N ATOM 173 CA ASN A 11 7.000 6.432 -10.383 1.00 0.00 C ATOM 174 C ASN A 11 6.200 5.143 -10.596 1.00 0.00 C ATOM 175 O ASN A 11 6.728 4.050 -10.535 1.00 0.00 O ATOM 176 CB ASN A 11 7.585 6.951 -11.699 1.00 0.00 C ATOM 177 CG ASN A 11 8.093 5.781 -12.542 1.00 0.00 C ATOM 178 OD1 ASN A 11 9.077 5.153 -12.205 1.00 0.00 O ATOM 179 ND2 ASN A 11 7.456 5.463 -13.635 1.00 0.00 N ATOM 0 H ASN A 11 8.369 5.185 -9.320 1.00 0.00 H new ATOM 0 HA ASN A 11 6.310 7.153 -9.946 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.826 7.505 -12.251 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.401 7.645 -11.496 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.784 4.686 -14.209 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.630 5.992 -13.916 1.00 0.00 H new ATOM 186 N CYS A 12 4.926 5.267 -10.839 1.00 0.00 N ATOM 187 CA CYS A 12 4.079 4.058 -11.049 1.00 0.00 C ATOM 188 C CYS A 12 4.555 3.282 -12.282 1.00 0.00 C ATOM 189 O CYS A 12 4.645 3.816 -13.365 1.00 0.00 O ATOM 190 CB CYS A 12 2.668 4.620 -11.258 1.00 0.00 C ATOM 191 SG CYS A 12 1.641 3.435 -12.166 1.00 0.00 S ATOM 0 H CYS A 12 4.432 6.157 -10.902 1.00 0.00 H new ATOM 0 HA CYS A 12 4.123 3.358 -10.215 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.212 4.841 -10.293 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.722 5.560 -11.808 1.00 0.00 H new ATOM 197 N MET A 13 4.852 2.021 -12.125 1.00 0.00 N ATOM 198 CA MET A 13 5.315 1.217 -13.291 1.00 0.00 C ATOM 199 C MET A 13 4.240 1.205 -14.383 1.00 0.00 C ATOM 200 O MET A 13 4.539 1.207 -15.562 1.00 0.00 O ATOM 201 CB MET A 13 5.539 -0.191 -12.737 1.00 0.00 C ATOM 202 CG MET A 13 6.918 -0.694 -13.168 1.00 0.00 C ATOM 203 SD MET A 13 7.915 -1.055 -11.701 1.00 0.00 S ATOM 204 CE MET A 13 7.061 -2.571 -11.207 1.00 0.00 C ATOM 0 H MET A 13 4.794 1.514 -11.242 1.00 0.00 H new ATOM 0 HA MET A 13 6.220 1.623 -13.743 1.00 0.00 H new ATOM 0 HB2 MET A 13 5.467 -0.181 -11.649 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.764 -0.865 -13.102 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.815 -1.590 -13.780 1.00 0.00 H new ATOM 0 HG3 MET A 13 7.415 0.057 -13.783 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.037 -2.637 -10.119 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.042 -2.556 -11.592 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.589 -3.434 -11.611 1.00 0.00 H new ATOM 214 N ALA A 14 2.992 1.200 -14.002 1.00 0.00 N ATOM 215 CA ALA A 14 1.901 1.193 -15.021 1.00 0.00 C ATOM 216 C ALA A 14 1.772 2.581 -15.657 1.00 0.00 C ATOM 217 O ALA A 14 2.430 2.885 -16.632 1.00 0.00 O ATOM 218 CB ALA A 14 0.632 0.835 -14.246 1.00 0.00 C ATOM 0 H ALA A 14 2.680 1.200 -13.031 1.00 0.00 H new ATOM 0 HA ALA A 14 2.092 0.487 -15.829 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.217 0.810 -14.929 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.753 -0.144 -13.782 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.454 1.583 -13.474 1.00 0.00 H new ATOM 224 N CYS A 15 0.940 3.425 -15.107 1.00 0.00 N ATOM 225 CA CYS A 15 0.780 4.794 -15.677 1.00 0.00 C ATOM 226 C CYS A 15 2.154 5.354 -16.033 1.00 0.00 C ATOM 227 O CYS A 15 2.322 6.054 -17.012 1.00 0.00 O ATOM 228 CB CYS A 15 0.134 5.619 -14.561 1.00 0.00 C ATOM 229 SG CYS A 15 -1.645 5.284 -14.515 1.00 0.00 S ATOM 0 H CYS A 15 0.365 3.226 -14.288 1.00 0.00 H new ATOM 0 HA CYS A 15 0.175 4.806 -16.584 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.587 5.370 -13.601 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.311 6.681 -14.731 1.00 0.00 H new ATOM 235 N GLY A 16 3.141 5.038 -15.242 1.00 0.00 N ATOM 236 CA GLY A 16 4.516 5.539 -15.531 1.00 0.00 C ATOM 237 C GLY A 16 4.612 7.021 -15.170 1.00 0.00 C ATOM 238 O GLY A 16 5.381 7.761 -15.751 1.00 0.00 O ATOM 0 H GLY A 16 3.057 4.456 -14.409 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.249 4.968 -14.961 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.751 5.396 -16.586 1.00 0.00 H new ATOM 242 N LYS A 17 3.836 7.465 -14.219 1.00 0.00 N ATOM 243 CA LYS A 17 3.891 8.903 -13.835 1.00 0.00 C ATOM 244 C LYS A 17 4.920 9.126 -12.725 1.00 0.00 C ATOM 245 O LYS A 17 4.877 8.499 -11.685 1.00 0.00 O ATOM 246 CB LYS A 17 2.486 9.248 -13.347 1.00 0.00 C ATOM 247 CG LYS A 17 2.042 8.243 -12.285 1.00 0.00 C ATOM 248 CD LYS A 17 1.497 8.993 -11.067 1.00 0.00 C ATOM 249 CE LYS A 17 0.449 10.022 -11.509 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.828 9.261 -11.590 1.00 0.00 N ATOM 0 H LYS A 17 3.170 6.898 -13.694 1.00 0.00 H new ATOM 0 HA LYS A 17 4.193 9.534 -14.671 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.473 10.257 -12.934 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.788 9.237 -14.184 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.276 7.583 -12.692 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.882 7.613 -11.992 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.052 8.288 -10.365 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.312 9.493 -10.544 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.375 10.842 -10.795 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.709 10.461 -12.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.216 9.335 -12.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.651 8.261 -11.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.510 9.655 -10.911 1.00 0.00 H new ATOM 264 N GLY A 18 5.843 10.021 -12.944 1.00 0.00 N ATOM 265 CA GLY A 18 6.882 10.300 -11.911 1.00 0.00 C ATOM 266 C GLY A 18 6.211 10.740 -10.608 1.00 0.00 C ATOM 267 O GLY A 18 5.743 11.855 -10.482 1.00 0.00 O ATOM 0 H GLY A 18 5.923 10.574 -13.797 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.484 9.408 -11.738 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.559 11.078 -12.263 1.00 0.00 H new ATOM 271 N PHE A 19 6.164 9.868 -9.639 1.00 0.00 N ATOM 272 CA PHE A 19 5.529 10.217 -8.336 1.00 0.00 C ATOM 273 C PHE A 19 5.901 11.645 -7.926 1.00 0.00 C ATOM 274 O PHE A 19 6.882 12.196 -8.382 1.00 0.00 O ATOM 275 CB PHE A 19 6.106 9.211 -7.336 1.00 0.00 C ATOM 276 CG PHE A 19 5.435 7.869 -7.516 1.00 0.00 C ATOM 277 CD1 PHE A 19 4.045 7.798 -7.671 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.201 6.696 -7.526 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.423 6.556 -7.833 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.577 5.454 -7.691 1.00 0.00 C ATOM 281 CZ PHE A 19 4.188 5.384 -7.845 1.00 0.00 C ATOM 0 H PHE A 19 6.541 8.922 -9.694 1.00 0.00 H new ATOM 0 HA PHE A 19 4.441 10.174 -8.385 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.181 9.113 -7.484 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.956 9.569 -6.318 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.454 8.702 -7.665 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.273 6.750 -7.406 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.351 6.501 -7.949 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.168 4.550 -7.699 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.706 4.426 -7.973 1.00 0.00 H new ATOM 291 N SER A 20 5.124 12.244 -7.067 1.00 0.00 N ATOM 292 CA SER A 20 5.432 13.634 -6.624 1.00 0.00 C ATOM 293 C SER A 20 4.857 13.875 -5.225 1.00 0.00 C ATOM 294 O SER A 20 4.689 12.957 -4.448 1.00 0.00 O ATOM 295 CB SER A 20 4.751 14.535 -7.654 1.00 0.00 C ATOM 296 OG SER A 20 3.367 14.218 -7.713 1.00 0.00 O ATOM 0 H SER A 20 4.289 11.832 -6.652 1.00 0.00 H new ATOM 0 HA SER A 20 6.503 13.827 -6.564 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.885 15.582 -7.383 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.209 14.398 -8.633 1.00 0.00 H new ATOM 0 HG SER A 20 2.927 14.795 -8.371 1.00 0.00 H new ATOM 302 N VAL A 21 4.558 15.102 -4.896 1.00 0.00 N ATOM 303 CA VAL A 21 3.997 15.396 -3.545 1.00 0.00 C ATOM 304 C VAL A 21 2.481 15.188 -3.542 1.00 0.00 C ATOM 305 O VAL A 21 1.901 14.786 -2.553 1.00 0.00 O ATOM 306 CB VAL A 21 4.335 16.866 -3.291 1.00 0.00 C ATOM 307 CG1 VAL A 21 3.553 17.368 -2.076 1.00 0.00 C ATOM 308 CG2 VAL A 21 5.835 17.005 -3.023 1.00 0.00 C ATOM 0 H VAL A 21 4.677 15.913 -5.503 1.00 0.00 H new ATOM 0 HA VAL A 21 4.407 14.741 -2.776 1.00 0.00 H new ATOM 0 HB VAL A 21 4.065 17.457 -4.166 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.794 18.416 -1.895 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.484 17.269 -2.265 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.823 16.777 -1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.077 18.052 -2.842 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.105 16.414 -2.148 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.394 16.648 -3.888 1.00 0.00 H new ATOM 318 N THR A 22 1.834 15.462 -4.641 1.00 0.00 N ATOM 319 CA THR A 22 0.354 15.283 -4.697 1.00 0.00 C ATOM 320 C THR A 22 0.001 13.875 -5.185 1.00 0.00 C ATOM 321 O THR A 22 -1.141 13.465 -5.143 1.00 0.00 O ATOM 322 CB THR A 22 -0.138 16.333 -5.692 1.00 0.00 C ATOM 323 OG1 THR A 22 -1.546 16.208 -5.851 1.00 0.00 O ATOM 324 CG2 THR A 22 0.552 16.123 -7.042 1.00 0.00 C ATOM 0 H THR A 22 2.264 15.801 -5.501 1.00 0.00 H new ATOM 0 HA THR A 22 -0.108 15.401 -3.717 1.00 0.00 H new ATOM 0 HB THR A 22 0.099 17.329 -5.318 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.815 15.284 -5.668 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.200 16.873 -7.751 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.631 16.219 -6.918 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.317 15.128 -7.420 1.00 0.00 H new ATOM 332 N VAL A 23 0.967 13.133 -5.652 1.00 0.00 N ATOM 333 CA VAL A 23 0.670 11.758 -6.143 1.00 0.00 C ATOM 334 C VAL A 23 1.403 10.719 -5.294 1.00 0.00 C ATOM 335 O VAL A 23 2.612 10.608 -5.335 1.00 0.00 O ATOM 336 CB VAL A 23 1.183 11.729 -7.580 1.00 0.00 C ATOM 337 CG1 VAL A 23 1.108 10.299 -8.113 1.00 0.00 C ATOM 338 CG2 VAL A 23 0.316 12.643 -8.450 1.00 0.00 C ATOM 0 H VAL A 23 1.945 13.417 -5.715 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.393 11.523 -6.084 1.00 0.00 H new ATOM 0 HB VAL A 23 2.216 12.076 -7.607 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.474 10.274 -9.140 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.723 9.647 -7.493 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.074 9.955 -8.088 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.682 12.623 -9.476 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.717 12.295 -8.426 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.365 13.663 -8.068 1.00 0.00 H new ATOM 348 N ARG A 24 0.677 9.951 -4.531 1.00 0.00 N ATOM 349 CA ARG A 24 1.330 8.913 -3.683 1.00 0.00 C ATOM 350 C ARG A 24 1.785 7.738 -4.553 1.00 0.00 C ATOM 351 O ARG A 24 1.652 7.763 -5.761 1.00 0.00 O ATOM 352 CB ARG A 24 0.245 8.463 -2.703 1.00 0.00 C ATOM 353 CG ARG A 24 -0.448 9.689 -2.109 1.00 0.00 C ATOM 354 CD ARG A 24 -0.464 9.576 -0.583 1.00 0.00 C ATOM 355 NE ARG A 24 0.916 9.938 -0.156 1.00 0.00 N ATOM 356 CZ ARG A 24 1.164 11.138 0.292 1.00 0.00 C ATOM 357 NH1 ARG A 24 0.356 12.120 0.007 1.00 0.00 N ATOM 358 NH2 ARG A 24 2.221 11.357 1.026 1.00 0.00 N ATOM 0 H ARG A 24 -0.339 9.996 -4.457 1.00 0.00 H new ATOM 0 HA ARG A 24 2.212 9.292 -3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.483 7.833 -3.214 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.685 7.861 -1.908 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.073 10.597 -2.412 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.467 9.764 -2.490 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.202 10.248 -0.145 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.724 8.566 -0.265 1.00 0.00 H new ATOM 0 HE ARG A 24 1.666 9.249 -0.214 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.470 11.950 -0.566 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.550 13.058 0.357 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.854 10.589 1.250 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.414 12.296 1.376 1.00 0.00 H new ATOM 372 N ARG A 25 2.317 6.711 -3.953 1.00 0.00 N ATOM 373 CA ARG A 25 2.774 5.541 -4.757 1.00 0.00 C ATOM 374 C ARG A 25 2.422 4.235 -4.050 1.00 0.00 C ATOM 375 O ARG A 25 2.728 4.043 -2.893 1.00 0.00 O ATOM 376 CB ARG A 25 4.290 5.690 -4.861 1.00 0.00 C ATOM 377 CG ARG A 25 4.933 5.374 -3.513 1.00 0.00 C ATOM 378 CD ARG A 25 6.405 5.787 -3.546 1.00 0.00 C ATOM 379 NE ARG A 25 6.977 5.279 -2.268 1.00 0.00 N ATOM 380 CZ ARG A 25 7.124 6.088 -1.256 1.00 0.00 C ATOM 381 NH1 ARG A 25 6.296 7.082 -1.092 1.00 0.00 N ATOM 382 NH2 ARG A 25 8.100 5.903 -0.407 1.00 0.00 N ATOM 0 H ARG A 25 2.455 6.630 -2.946 1.00 0.00 H new ATOM 0 HA ARG A 25 2.296 5.513 -5.736 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.679 5.019 -5.626 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.545 6.705 -5.167 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.412 5.904 -2.716 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.847 4.309 -3.297 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.917 5.356 -4.406 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.510 6.869 -3.623 1.00 0.00 H new ATOM 0 HE ARG A 25 7.253 4.301 -2.185 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.534 7.226 -1.755 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.410 7.715 -0.301 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.747 5.125 -0.536 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.214 6.536 0.384 1.00 0.00 H new ATOM 396 N HIS A 26 1.791 3.332 -4.744 1.00 0.00 N ATOM 397 CA HIS A 26 1.430 2.029 -4.119 1.00 0.00 C ATOM 398 C HIS A 26 2.029 0.888 -4.941 1.00 0.00 C ATOM 399 O HIS A 26 2.484 1.086 -6.050 1.00 0.00 O ATOM 400 CB HIS A 26 -0.098 1.966 -4.153 1.00 0.00 C ATOM 401 CG HIS A 26 -0.681 3.309 -3.806 1.00 0.00 C ATOM 402 ND1 HIS A 26 -0.973 3.675 -2.500 1.00 0.00 N ATOM 403 CD2 HIS A 26 -1.042 4.381 -4.584 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.486 4.918 -2.534 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.551 5.396 -3.779 1.00 0.00 N ATOM 0 H HIS A 26 1.509 3.439 -5.718 1.00 0.00 H new ATOM 0 HA HIS A 26 1.809 1.938 -3.101 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.435 1.660 -5.144 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.454 1.214 -3.449 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.946 4.429 -5.659 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.807 5.464 -1.659 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.899 6.308 -4.076 1.00 0.00 H new ATOM 413 N HIS A 27 2.041 -0.302 -4.411 1.00 0.00 N ATOM 414 CA HIS A 27 2.619 -1.443 -5.175 1.00 0.00 C ATOM 415 C HIS A 27 1.733 -2.685 -5.036 1.00 0.00 C ATOM 416 O HIS A 27 1.204 -2.969 -3.979 1.00 0.00 O ATOM 417 CB HIS A 27 4.000 -1.692 -4.560 1.00 0.00 C ATOM 418 CG HIS A 27 3.948 -1.498 -3.068 1.00 0.00 C ATOM 419 ND1 HIS A 27 3.087 -2.219 -2.257 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.645 -0.665 -2.227 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.286 -1.810 -0.990 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.225 -0.864 -0.916 1.00 0.00 N ATOM 0 H HIS A 27 1.678 -0.534 -3.487 1.00 0.00 H new ATOM 0 HA HIS A 27 2.688 -1.223 -6.240 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.332 -2.704 -4.791 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.729 -1.010 -4.997 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.423 -2.930 -2.564 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.404 0.038 -2.537 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.751 -2.200 -0.137 1.00 0.00 H new ATOM 430 N CYS A 28 1.569 -3.428 -6.099 1.00 0.00 N ATOM 431 CA CYS A 28 0.719 -4.652 -6.031 1.00 0.00 C ATOM 432 C CYS A 28 1.408 -5.726 -5.187 1.00 0.00 C ATOM 433 O CYS A 28 2.546 -6.081 -5.425 1.00 0.00 O ATOM 434 CB CYS A 28 0.577 -5.118 -7.481 1.00 0.00 C ATOM 435 SG CYS A 28 -0.546 -6.534 -7.552 1.00 0.00 S ATOM 0 H CYS A 28 1.987 -3.240 -7.010 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.249 -4.458 -5.570 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.195 -4.306 -8.099 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.552 -5.393 -7.883 1.00 0.00 H new ATOM 441 N ARG A 29 0.730 -6.240 -4.198 1.00 0.00 N ATOM 442 CA ARG A 29 1.347 -7.286 -3.332 1.00 0.00 C ATOM 443 C ARG A 29 1.234 -8.666 -3.984 1.00 0.00 C ATOM 444 O ARG A 29 1.745 -9.643 -3.475 1.00 0.00 O ATOM 445 CB ARG A 29 0.546 -7.240 -2.030 1.00 0.00 C ATOM 446 CG ARG A 29 0.530 -5.807 -1.497 1.00 0.00 C ATOM 447 CD ARG A 29 0.782 -5.822 0.011 1.00 0.00 C ATOM 448 NE ARG A 29 -0.136 -4.785 0.561 1.00 0.00 N ATOM 449 CZ ARG A 29 -1.182 -5.142 1.255 1.00 0.00 C ATOM 450 NH1 ARG A 29 -1.795 -6.262 0.984 1.00 0.00 N ATOM 451 NH2 ARG A 29 -1.616 -4.375 2.220 1.00 0.00 N ATOM 0 H ARG A 29 -0.225 -5.981 -3.951 1.00 0.00 H new ATOM 0 HA ARG A 29 2.410 -7.107 -3.169 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.473 -7.587 -2.204 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.989 -7.909 -1.293 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.294 -5.212 -1.998 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.430 -5.338 -1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.572 -6.803 0.437 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.822 -5.591 0.240 1.00 0.00 H new ATOM 0 HE ARG A 29 0.053 -3.797 0.395 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.457 -6.859 0.229 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.612 -6.540 1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.137 -3.499 2.430 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.433 -4.652 2.763 1.00 0.00 H new ATOM 465 N GLN A 30 0.572 -8.760 -5.105 1.00 0.00 N ATOM 466 CA GLN A 30 0.442 -10.089 -5.771 1.00 0.00 C ATOM 467 C GLN A 30 1.579 -10.289 -6.777 1.00 0.00 C ATOM 468 O GLN A 30 2.417 -11.153 -6.615 1.00 0.00 O ATOM 469 CB GLN A 30 -0.909 -10.051 -6.484 1.00 0.00 C ATOM 470 CG GLN A 30 -1.903 -10.944 -5.738 1.00 0.00 C ATOM 471 CD GLN A 30 -2.450 -12.007 -6.691 1.00 0.00 C ATOM 472 OE1 GLN A 30 -1.935 -13.106 -6.755 1.00 0.00 O ATOM 473 NE2 GLN A 30 -3.482 -11.724 -7.441 1.00 0.00 N ATOM 0 H GLN A 30 0.119 -7.983 -5.585 1.00 0.00 H new ATOM 0 HA GLN A 30 0.499 -10.913 -5.060 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.282 -9.028 -6.525 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.799 -10.392 -7.514 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.414 -11.420 -4.888 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.720 -10.343 -5.340 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.914 -10.802 -7.387 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.856 -12.426 -8.080 1.00 0.00 H new ATOM 482 N CYS A 31 1.616 -9.495 -7.812 1.00 0.00 N ATOM 483 CA CYS A 31 2.703 -9.641 -8.821 1.00 0.00 C ATOM 484 C CYS A 31 3.972 -8.935 -8.332 1.00 0.00 C ATOM 485 O CYS A 31 5.077 -9.361 -8.607 1.00 0.00 O ATOM 486 CB CYS A 31 2.165 -8.970 -10.086 1.00 0.00 C ATOM 487 SG CYS A 31 1.758 -7.243 -9.728 1.00 0.00 S ATOM 0 H CYS A 31 0.942 -8.753 -8.002 1.00 0.00 H new ATOM 0 HA CYS A 31 2.967 -10.684 -8.998 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.908 -9.022 -10.882 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.280 -9.497 -10.441 1.00 0.00 H new ATOM 493 N GLY A 32 3.823 -7.860 -7.605 1.00 0.00 N ATOM 494 CA GLY A 32 5.018 -7.130 -7.096 1.00 0.00 C ATOM 495 C GLY A 32 5.358 -5.983 -8.048 1.00 0.00 C ATOM 496 O GLY A 32 6.409 -5.962 -8.659 1.00 0.00 O ATOM 0 H GLY A 32 2.924 -7.456 -7.342 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.822 -6.741 -6.097 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.865 -7.811 -7.013 1.00 0.00 H new ATOM 500 N ASN A 33 4.479 -5.029 -8.179 1.00 0.00 N ATOM 501 CA ASN A 33 4.754 -3.885 -9.094 1.00 0.00 C ATOM 502 C ASN A 33 4.533 -2.555 -8.363 1.00 0.00 C ATOM 503 O ASN A 33 4.099 -2.524 -7.228 1.00 0.00 O ATOM 504 CB ASN A 33 3.745 -4.045 -10.235 1.00 0.00 C ATOM 505 CG ASN A 33 4.283 -5.046 -11.261 1.00 0.00 C ATOM 506 OD1 ASN A 33 4.755 -6.107 -10.905 1.00 0.00 O ATOM 507 ND2 ASN A 33 4.232 -4.751 -12.533 1.00 0.00 N ATOM 0 H ASN A 33 3.583 -4.991 -7.693 1.00 0.00 H new ATOM 0 HA ASN A 33 5.783 -3.880 -9.454 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.789 -4.390 -9.842 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.565 -3.082 -10.712 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.588 -5.411 -13.224 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.836 -3.861 -12.835 1.00 0.00 H new ATOM 514 N ILE A 34 4.819 -1.458 -9.012 1.00 0.00 N ATOM 515 CA ILE A 34 4.620 -0.127 -8.367 1.00 0.00 C ATOM 516 C ILE A 34 3.533 0.639 -9.123 1.00 0.00 C ATOM 517 O ILE A 34 3.688 0.957 -10.284 1.00 0.00 O ATOM 518 CB ILE A 34 5.961 0.594 -8.507 1.00 0.00 C ATOM 519 CG1 ILE A 34 7.049 -0.168 -7.726 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.827 2.030 -7.989 1.00 0.00 C ATOM 521 CD1 ILE A 34 7.093 0.283 -6.258 1.00 0.00 C ATOM 0 H ILE A 34 5.183 -1.426 -9.964 1.00 0.00 H new ATOM 0 HA ILE A 34 4.313 -0.209 -7.324 1.00 0.00 H new ATOM 0 HB ILE A 34 6.251 0.627 -9.557 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.854 -1.239 -7.775 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.020 0.000 -8.191 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.783 2.544 -8.089 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.070 2.557 -8.569 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.533 2.012 -6.940 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.869 -0.271 -5.730 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.313 1.350 -6.211 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.128 0.091 -5.789 1.00 0.00 H new ATOM 533 N PHE A 35 2.433 0.930 -8.491 1.00 0.00 N ATOM 534 CA PHE A 35 1.353 1.667 -9.205 1.00 0.00 C ATOM 535 C PHE A 35 0.981 2.942 -8.447 1.00 0.00 C ATOM 536 O PHE A 35 1.172 3.042 -7.250 1.00 0.00 O ATOM 537 CB PHE A 35 0.182 0.686 -9.249 1.00 0.00 C ATOM 538 CG PHE A 35 0.594 -0.530 -10.042 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.196 -0.374 -11.297 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.383 -1.812 -9.522 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.587 -1.500 -12.031 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.775 -2.938 -10.256 1.00 0.00 C ATOM 543 CZ PHE A 35 1.376 -2.782 -11.511 1.00 0.00 C ATOM 0 H PHE A 35 2.234 0.693 -7.519 1.00 0.00 H new ATOM 0 HA PHE A 35 1.653 1.986 -10.203 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.106 0.397 -8.238 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.688 1.157 -9.706 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.359 0.615 -11.699 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.082 -1.933 -8.555 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.051 -1.379 -12.999 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.614 -3.927 -9.854 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.677 -3.651 -12.078 1.00 0.00 H new ATOM 553 N CYS A 36 0.457 3.922 -9.132 1.00 0.00 N ATOM 554 CA CYS A 36 0.084 5.188 -8.439 1.00 0.00 C ATOM 555 C CYS A 36 -1.347 5.095 -7.905 1.00 0.00 C ATOM 556 O CYS A 36 -2.049 4.133 -8.146 1.00 0.00 O ATOM 557 CB CYS A 36 0.197 6.277 -9.507 1.00 0.00 C ATOM 558 SG CYS A 36 -0.906 5.891 -10.888 1.00 0.00 S ATOM 0 H CYS A 36 0.272 3.902 -10.135 1.00 0.00 H new ATOM 0 HA CYS A 36 0.726 5.396 -7.583 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.063 7.246 -9.081 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.226 6.349 -9.860 1.00 0.00 H new ATOM 564 N ALA A 37 -1.783 6.085 -7.177 1.00 0.00 N ATOM 565 CA ALA A 37 -3.167 6.053 -6.622 1.00 0.00 C ATOM 566 C ALA A 37 -4.175 5.704 -7.722 1.00 0.00 C ATOM 567 O ALA A 37 -5.272 5.258 -7.452 1.00 0.00 O ATOM 568 CB ALA A 37 -3.413 7.468 -6.098 1.00 0.00 C ATOM 0 H ALA A 37 -1.241 6.916 -6.942 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.281 5.301 -5.841 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.414 7.529 -5.671 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.676 7.705 -5.330 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.324 8.180 -6.918 1.00 0.00 H new ATOM 574 N GLU A 38 -3.813 5.908 -8.958 1.00 0.00 N ATOM 575 CA GLU A 38 -4.752 5.594 -10.073 1.00 0.00 C ATOM 576 C GLU A 38 -4.680 4.107 -10.437 1.00 0.00 C ATOM 577 O GLU A 38 -5.683 3.423 -10.490 1.00 0.00 O ATOM 578 CB GLU A 38 -4.270 6.453 -11.241 1.00 0.00 C ATOM 579 CG GLU A 38 -5.477 7.030 -11.985 1.00 0.00 C ATOM 580 CD GLU A 38 -5.984 8.272 -11.251 1.00 0.00 C ATOM 581 OE1 GLU A 38 -5.234 9.229 -11.159 1.00 0.00 O ATOM 582 OE2 GLU A 38 -7.113 8.245 -10.791 1.00 0.00 O ATOM 0 H GLU A 38 -2.907 6.279 -9.245 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.789 5.800 -9.807 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.636 7.260 -10.875 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.663 5.854 -11.920 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.199 7.287 -13.007 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.269 6.284 -12.049 1.00 0.00 H new ATOM 589 N CYS A 39 -3.505 3.601 -10.698 1.00 0.00 N ATOM 590 CA CYS A 39 -3.378 2.161 -11.067 1.00 0.00 C ATOM 591 C CYS A 39 -3.612 1.273 -9.843 1.00 0.00 C ATOM 592 O CYS A 39 -4.189 0.207 -9.940 1.00 0.00 O ATOM 593 CB CYS A 39 -1.947 2.007 -11.580 1.00 0.00 C ATOM 594 SG CYS A 39 -1.926 2.224 -13.377 1.00 0.00 S ATOM 0 H CYS A 39 -2.628 4.122 -10.672 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.112 1.862 -11.815 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.298 2.743 -11.106 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.558 1.023 -11.317 1.00 0.00 H new ATOM 600 N SER A 40 -3.166 1.700 -8.694 1.00 0.00 N ATOM 601 CA SER A 40 -3.363 0.875 -7.466 1.00 0.00 C ATOM 602 C SER A 40 -4.695 1.222 -6.797 1.00 0.00 C ATOM 603 O SER A 40 -4.894 0.968 -5.626 1.00 0.00 O ATOM 604 CB SER A 40 -2.195 1.243 -6.557 1.00 0.00 C ATOM 605 OG SER A 40 -2.046 0.244 -5.557 1.00 0.00 O ATOM 0 H SER A 40 -2.675 2.582 -8.551 1.00 0.00 H new ATOM 0 HA SER A 40 -3.392 -0.192 -7.686 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.278 1.330 -7.140 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.371 2.214 -6.094 1.00 0.00 H new ATOM 0 HG SER A 40 -2.915 0.067 -5.140 1.00 0.00 H new ATOM 611 N ALA A 41 -5.606 1.798 -7.530 1.00 0.00 N ATOM 612 CA ALA A 41 -6.925 2.160 -6.935 1.00 0.00 C ATOM 613 C ALA A 41 -7.823 0.922 -6.849 1.00 0.00 C ATOM 614 O ALA A 41 -8.972 1.002 -6.463 1.00 0.00 O ATOM 615 CB ALA A 41 -7.522 3.188 -7.894 1.00 0.00 C ATOM 0 H ALA A 41 -5.495 2.034 -8.516 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.828 2.554 -5.923 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.497 3.506 -7.526 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.860 4.051 -7.960 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.635 2.741 -8.882 1.00 0.00 H new ATOM 621 N LYS A 42 -7.308 -0.223 -7.207 1.00 0.00 N ATOM 622 CA LYS A 42 -8.136 -1.463 -7.149 1.00 0.00 C ATOM 623 C LYS A 42 -7.746 -2.309 -5.933 1.00 0.00 C ATOM 624 O LYS A 42 -6.619 -2.735 -5.794 1.00 0.00 O ATOM 625 CB LYS A 42 -7.818 -2.210 -8.443 1.00 0.00 C ATOM 626 CG LYS A 42 -8.177 -1.330 -9.642 1.00 0.00 C ATOM 627 CD LYS A 42 -9.437 -1.873 -10.316 1.00 0.00 C ATOM 628 CE LYS A 42 -10.601 -0.901 -10.093 1.00 0.00 C ATOM 629 NZ LYS A 42 -11.087 -0.554 -11.458 1.00 0.00 N ATOM 0 H LYS A 42 -6.352 -0.354 -7.537 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.199 -1.243 -7.053 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.760 -2.471 -8.474 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.378 -3.144 -8.483 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.340 -0.303 -9.316 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.351 -1.312 -10.353 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.261 -2.007 -11.383 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.686 -2.853 -9.909 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.390 -1.362 -9.499 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.274 -0.012 -9.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.885 0.109 -11.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.317 -0.110 -11.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.399 -1.418 -11.946 1.00 0.00 H new ATOM 643 N ASN A 43 -8.673 -2.557 -5.051 1.00 0.00 N ATOM 644 CA ASN A 43 -8.357 -3.378 -3.847 1.00 0.00 C ATOM 645 C ASN A 43 -9.399 -4.488 -3.693 1.00 0.00 C ATOM 646 O ASN A 43 -10.585 -4.258 -3.821 1.00 0.00 O ATOM 647 CB ASN A 43 -8.427 -2.402 -2.670 1.00 0.00 C ATOM 648 CG ASN A 43 -7.567 -1.174 -2.977 1.00 0.00 C ATOM 649 OD1 ASN A 43 -7.676 -0.589 -4.035 1.00 0.00 O ATOM 650 ND2 ASN A 43 -6.712 -0.753 -2.086 1.00 0.00 N ATOM 0 H ASN A 43 -9.636 -2.227 -5.111 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.381 -3.859 -3.912 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.460 -2.102 -2.493 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.076 -2.887 -1.759 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.136 0.067 -2.279 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -6.619 -1.243 -1.196 1.00 0.00 H new ATOM 657 N ALA A 44 -8.972 -5.692 -3.425 1.00 0.00 N ATOM 658 CA ALA A 44 -9.952 -6.803 -3.272 1.00 0.00 C ATOM 659 C ALA A 44 -9.571 -7.698 -2.093 1.00 0.00 C ATOM 660 O ALA A 44 -8.409 -7.890 -1.794 1.00 0.00 O ATOM 661 CB ALA A 44 -9.877 -7.585 -4.584 1.00 0.00 C ATOM 0 H ALA A 44 -7.993 -5.953 -3.306 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.958 -6.434 -3.073 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.573 -8.423 -4.548 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -10.140 -6.929 -5.414 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.864 -7.961 -4.726 1.00 0.00 H new ATOM 667 N LEU A 45 -10.547 -8.245 -1.425 1.00 0.00 N ATOM 668 CA LEU A 45 -10.256 -9.130 -0.264 1.00 0.00 C ATOM 669 C LEU A 45 -10.322 -10.598 -0.702 1.00 0.00 C ATOM 670 O LEU A 45 -11.149 -10.980 -1.508 1.00 0.00 O ATOM 671 CB LEU A 45 -11.357 -8.805 0.750 1.00 0.00 C ATOM 672 CG LEU A 45 -11.524 -9.966 1.731 1.00 0.00 C ATOM 673 CD1 LEU A 45 -11.884 -9.414 3.111 1.00 0.00 C ATOM 674 CD2 LEU A 45 -12.643 -10.885 1.237 1.00 0.00 C ATOM 0 H LEU A 45 -11.537 -8.117 -1.634 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.262 -8.974 0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.106 -7.893 1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.297 -8.619 0.231 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.594 -10.530 1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.004 -10.239 3.813 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.088 -8.755 3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.817 -8.854 3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -12.766 -11.715 1.933 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -13.575 -10.323 1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.386 -11.273 0.251 1.00 0.00 H new ATOM 686 N THR A 46 -9.457 -11.424 -0.180 1.00 0.00 N ATOM 687 CA THR A 46 -9.471 -12.865 -0.572 1.00 0.00 C ATOM 688 C THR A 46 -9.857 -13.730 0.630 1.00 0.00 C ATOM 689 O THR A 46 -9.908 -13.254 1.746 1.00 0.00 O ATOM 690 CB THR A 46 -8.038 -13.182 -1.021 1.00 0.00 C ATOM 691 OG1 THR A 46 -7.245 -13.489 0.116 1.00 0.00 O ATOM 692 CG2 THR A 46 -7.435 -11.978 -1.753 1.00 0.00 C ATOM 0 H THR A 46 -8.742 -11.166 0.500 1.00 0.00 H new ATOM 0 HA THR A 46 -10.194 -13.067 -1.362 1.00 0.00 H new ATOM 0 HB THR A 46 -8.058 -14.036 -1.698 1.00 0.00 H new ATOM 0 HG1 THR A 46 -6.318 -13.215 -0.048 1.00 0.00 H new ATOM 0 HG21 THR A 46 -6.418 -12.215 -2.067 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.040 -11.744 -2.629 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.417 -11.117 -1.084 1.00 0.00 H new ATOM 700 N PRO A 47 -10.112 -14.982 0.356 1.00 0.00 N ATOM 701 CA PRO A 47 -10.492 -15.933 1.427 1.00 0.00 C ATOM 702 C PRO A 47 -9.256 -16.357 2.227 1.00 0.00 C ATOM 703 O PRO A 47 -9.332 -17.186 3.111 1.00 0.00 O ATOM 704 CB PRO A 47 -11.071 -17.119 0.660 1.00 0.00 C ATOM 705 CG PRO A 47 -10.443 -17.056 -0.697 1.00 0.00 C ATOM 706 CD PRO A 47 -10.074 -15.618 -0.964 1.00 0.00 C ATOM 0 HA PRO A 47 -11.193 -15.511 2.147 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -10.839 -18.061 1.158 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -12.157 -17.053 0.594 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -9.559 -17.692 -0.739 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.135 -17.421 -1.456 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.085 -15.539 -1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.777 -15.148 -1.652 1.00 0.00 H new ATOM 714 N SER A 48 -8.118 -15.795 1.918 1.00 0.00 N ATOM 715 CA SER A 48 -6.874 -16.162 2.654 1.00 0.00 C ATOM 716 C SER A 48 -6.912 -15.606 4.080 1.00 0.00 C ATOM 717 O SER A 48 -6.501 -16.256 5.020 1.00 0.00 O ATOM 718 CB SER A 48 -5.740 -15.514 1.857 1.00 0.00 C ATOM 719 OG SER A 48 -4.595 -15.384 2.689 1.00 0.00 O ATOM 0 H SER A 48 -7.996 -15.096 1.186 1.00 0.00 H new ATOM 0 HA SER A 48 -6.751 -17.242 2.741 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.502 -16.120 0.983 1.00 0.00 H new ATOM 0 HB3 SER A 48 -6.051 -14.535 1.491 1.00 0.00 H new ATOM 0 HG SER A 48 -3.866 -14.971 2.181 1.00 0.00 H new ATOM 725 N SER A 49 -7.402 -14.407 4.251 1.00 0.00 N ATOM 726 CA SER A 49 -7.459 -13.818 5.621 1.00 0.00 C ATOM 727 C SER A 49 -8.653 -12.867 5.746 1.00 0.00 C ATOM 728 O SER A 49 -8.630 -11.925 6.514 1.00 0.00 O ATOM 729 CB SER A 49 -6.147 -13.052 5.776 1.00 0.00 C ATOM 730 OG SER A 49 -5.258 -13.802 6.593 1.00 0.00 O ATOM 0 H SER A 49 -7.764 -13.812 3.505 1.00 0.00 H new ATOM 0 HA SER A 49 -7.582 -14.580 6.390 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.699 -12.875 4.798 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.333 -12.075 6.223 1.00 0.00 H new ATOM 0 HG SER A 49 -5.349 -14.755 6.385 1.00 0.00 H new ATOM 736 N LYS A 50 -9.696 -13.103 4.998 1.00 0.00 N ATOM 737 CA LYS A 50 -10.886 -12.209 5.081 1.00 0.00 C ATOM 738 C LYS A 50 -10.447 -10.744 5.133 1.00 0.00 C ATOM 739 O LYS A 50 -11.126 -9.902 5.688 1.00 0.00 O ATOM 740 CB LYS A 50 -11.586 -12.601 6.382 1.00 0.00 C ATOM 741 CG LYS A 50 -13.095 -12.693 6.145 1.00 0.00 C ATOM 742 CD LYS A 50 -13.753 -11.364 6.522 1.00 0.00 C ATOM 743 CE LYS A 50 -14.666 -11.573 7.733 1.00 0.00 C ATOM 744 NZ LYS A 50 -14.589 -10.297 8.499 1.00 0.00 N ATOM 0 H LYS A 50 -9.776 -13.874 4.335 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.540 -12.315 4.216 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.205 -13.558 6.738 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.374 -11.865 7.157 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.296 -12.927 5.100 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.519 -13.502 6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.990 -10.620 6.752 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.329 -10.979 5.680 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.689 -11.786 7.424 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.333 -12.417 8.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.190 -10.363 9.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.605 -10.123 8.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -14.919 -9.513 7.901 1.00 0.00 H new ATOM 758 N LYS A 51 -9.316 -10.432 4.561 1.00 0.00 N ATOM 759 CA LYS A 51 -8.832 -9.021 4.579 1.00 0.00 C ATOM 760 C LYS A 51 -8.685 -8.501 3.147 1.00 0.00 C ATOM 761 O LYS A 51 -8.345 -9.248 2.249 1.00 0.00 O ATOM 762 CB LYS A 51 -7.471 -9.086 5.277 1.00 0.00 C ATOM 763 CG LYS A 51 -6.915 -7.671 5.457 1.00 0.00 C ATOM 764 CD LYS A 51 -5.427 -7.746 5.805 1.00 0.00 C ATOM 765 CE LYS A 51 -5.258 -8.272 7.232 1.00 0.00 C ATOM 766 NZ LYS A 51 -4.195 -9.309 7.133 1.00 0.00 N ATOM 0 H LYS A 51 -8.705 -11.093 4.081 1.00 0.00 H new ATOM 0 HA LYS A 51 -9.519 -8.347 5.090 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.572 -9.574 6.247 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.778 -9.687 4.688 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.057 -7.094 4.543 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.458 -7.153 6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.912 -8.401 5.102 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -4.972 -6.760 5.714 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -4.969 -7.474 7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -6.189 -8.695 7.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.021 -9.718 8.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.501 -10.059 6.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.319 -8.876 6.776 1.00 0.00 H new ATOM 780 N PRO A 52 -8.948 -7.232 2.977 1.00 0.00 N ATOM 781 CA PRO A 52 -8.842 -6.612 1.633 1.00 0.00 C ATOM 782 C PRO A 52 -7.375 -6.499 1.214 1.00 0.00 C ATOM 783 O PRO A 52 -6.591 -5.811 1.838 1.00 0.00 O ATOM 784 CB PRO A 52 -9.474 -5.235 1.822 1.00 0.00 C ATOM 785 CG PRO A 52 -9.329 -4.941 3.281 1.00 0.00 C ATOM 786 CD PRO A 52 -9.360 -6.265 4.001 1.00 0.00 C ATOM 0 HA PRO A 52 -9.333 -7.190 0.850 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -8.970 -4.483 1.216 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.522 -5.237 1.522 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.394 -4.416 3.478 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.136 -4.295 3.627 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -8.681 -6.272 4.854 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.356 -6.488 4.384 1.00 0.00 H new ATOM 794 N VAL A 53 -6.997 -7.178 0.166 1.00 0.00 N ATOM 795 CA VAL A 53 -5.578 -7.120 -0.292 1.00 0.00 C ATOM 796 C VAL A 53 -5.389 -5.982 -1.302 1.00 0.00 C ATOM 797 O VAL A 53 -6.290 -5.637 -2.040 1.00 0.00 O ATOM 798 CB VAL A 53 -5.319 -8.484 -0.942 1.00 0.00 C ATOM 799 CG1 VAL A 53 -4.116 -8.396 -1.884 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.032 -9.518 0.150 1.00 0.00 C ATOM 0 H VAL A 53 -7.609 -7.771 -0.394 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.884 -6.924 0.525 1.00 0.00 H new ATOM 0 HB VAL A 53 -6.199 -8.781 -1.513 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.940 -9.370 -2.341 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.317 -7.661 -2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.233 -8.095 -1.320 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.847 -10.490 -0.308 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.154 -9.212 0.719 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.890 -9.589 0.818 1.00 0.00 H new ATOM 810 N ARG A 54 -4.222 -5.395 -1.335 1.00 0.00 N ATOM 811 CA ARG A 54 -3.977 -4.277 -2.292 1.00 0.00 C ATOM 812 C ARG A 54 -3.372 -4.809 -3.594 1.00 0.00 C ATOM 813 O ARG A 54 -2.413 -5.554 -3.586 1.00 0.00 O ATOM 814 CB ARG A 54 -2.984 -3.357 -1.581 1.00 0.00 C ATOM 815 CG ARG A 54 -3.628 -1.988 -1.366 1.00 0.00 C ATOM 816 CD ARG A 54 -4.424 -2.002 -0.061 1.00 0.00 C ATOM 817 NE ARG A 54 -4.344 -0.606 0.449 1.00 0.00 N ATOM 818 CZ ARG A 54 -4.808 -0.316 1.633 1.00 0.00 C ATOM 819 NH1 ARG A 54 -5.858 -0.940 2.093 1.00 0.00 N ATOM 820 NH2 ARG A 54 -4.222 0.598 2.357 1.00 0.00 N ATOM 0 H ARG A 54 -3.429 -5.641 -0.742 1.00 0.00 H new ATOM 0 HA ARG A 54 -4.898 -3.759 -2.560 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.692 -3.789 -0.624 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.076 -3.255 -2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -2.861 -1.215 -1.329 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.284 -1.747 -2.203 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.458 -2.302 -0.232 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.001 -2.709 0.653 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.926 0.124 -0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -6.316 -1.654 1.527 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.221 -0.713 3.019 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.401 1.085 1.997 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -4.585 0.825 3.283 1.00 0.00 H new ATOM 834 N VAL A 55 -3.929 -4.429 -4.710 1.00 0.00 N ATOM 835 CA VAL A 55 -3.388 -4.910 -6.015 1.00 0.00 C ATOM 836 C VAL A 55 -3.815 -3.973 -7.146 1.00 0.00 C ATOM 837 O VAL A 55 -4.684 -3.143 -6.983 1.00 0.00 O ATOM 838 CB VAL A 55 -4.006 -6.294 -6.212 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.326 -7.293 -5.276 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.503 -6.234 -5.895 1.00 0.00 C ATOM 0 H VAL A 55 -4.735 -3.807 -4.776 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.298 -4.941 -6.021 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.866 -6.611 -7.245 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.766 -8.280 -5.416 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.260 -7.336 -5.501 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.466 -6.976 -4.242 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.944 -7.221 -6.035 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.644 -5.917 -4.862 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.988 -5.521 -6.562 1.00 0.00 H new ATOM 850 N CYS A 56 -3.210 -4.100 -8.295 1.00 0.00 N ATOM 851 CA CYS A 56 -3.591 -3.213 -9.432 1.00 0.00 C ATOM 852 C CYS A 56 -4.886 -3.714 -10.083 1.00 0.00 C ATOM 853 O CYS A 56 -5.388 -4.771 -9.756 1.00 0.00 O ATOM 854 CB CYS A 56 -2.420 -3.298 -10.409 1.00 0.00 C ATOM 855 SG CYS A 56 -2.408 -4.920 -11.212 1.00 0.00 S ATOM 0 H CYS A 56 -2.472 -4.775 -8.496 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.778 -2.187 -9.115 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.502 -2.511 -11.159 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.481 -3.137 -9.880 1.00 0.00 H new ATOM 0 HG CYS A 56 -1.180 -5.297 -11.410 1.00 0.00 H new ATOM 861 N ASP A 57 -5.430 -2.959 -10.997 1.00 0.00 N ATOM 862 CA ASP A 57 -6.696 -3.383 -11.666 1.00 0.00 C ATOM 863 C ASP A 57 -6.590 -4.829 -12.165 1.00 0.00 C ATOM 864 O ASP A 57 -7.514 -5.607 -12.040 1.00 0.00 O ATOM 865 CB ASP A 57 -6.858 -2.421 -12.844 1.00 0.00 C ATOM 866 CG ASP A 57 -8.119 -2.782 -13.633 1.00 0.00 C ATOM 867 OD1 ASP A 57 -8.071 -3.746 -14.378 1.00 0.00 O ATOM 868 OD2 ASP A 57 -9.109 -2.087 -13.477 1.00 0.00 O ATOM 0 H ASP A 57 -5.053 -2.065 -11.311 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.547 -3.351 -10.986 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.925 -1.395 -12.482 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.984 -2.474 -13.493 1.00 0.00 H new ATOM 873 N ALA A 58 -5.473 -5.194 -12.735 1.00 0.00 N ATOM 874 CA ALA A 58 -5.317 -6.588 -13.245 1.00 0.00 C ATOM 875 C ALA A 58 -5.476 -7.598 -12.104 1.00 0.00 C ATOM 876 O ALA A 58 -6.417 -8.365 -12.067 1.00 0.00 O ATOM 877 CB ALA A 58 -3.900 -6.644 -13.818 1.00 0.00 C ATOM 0 H ALA A 58 -4.663 -4.589 -12.870 1.00 0.00 H new ATOM 0 HA ALA A 58 -6.071 -6.838 -13.992 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.707 -7.641 -14.215 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.802 -5.910 -14.618 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.180 -6.421 -13.031 1.00 0.00 H new ATOM 883 N CYS A 59 -4.559 -7.604 -11.175 1.00 0.00 N ATOM 884 CA CYS A 59 -4.650 -8.563 -10.037 1.00 0.00 C ATOM 885 C CYS A 59 -6.041 -8.500 -9.398 1.00 0.00 C ATOM 886 O CYS A 59 -6.684 -9.508 -9.188 1.00 0.00 O ATOM 887 CB CYS A 59 -3.583 -8.100 -9.046 1.00 0.00 C ATOM 888 SG CYS A 59 -2.025 -8.954 -9.394 1.00 0.00 S ATOM 0 H CYS A 59 -3.749 -6.985 -11.155 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.495 -9.595 -10.353 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.444 -7.022 -9.122 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.904 -8.308 -8.025 1.00 0.00 H new ATOM 894 N PHE A 60 -6.508 -7.321 -9.087 1.00 0.00 N ATOM 895 CA PHE A 60 -7.856 -7.198 -8.461 1.00 0.00 C ATOM 896 C PHE A 60 -8.853 -8.115 -9.173 1.00 0.00 C ATOM 897 O PHE A 60 -9.691 -8.737 -8.552 1.00 0.00 O ATOM 898 CB PHE A 60 -8.251 -5.731 -8.647 1.00 0.00 C ATOM 899 CG PHE A 60 -9.677 -5.537 -8.192 1.00 0.00 C ATOM 900 CD1 PHE A 60 -9.982 -5.529 -6.827 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.696 -5.365 -9.137 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.305 -5.351 -6.405 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.019 -5.187 -8.716 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.324 -5.180 -7.350 1.00 0.00 C ATOM 0 H PHE A 60 -6.016 -6.440 -9.239 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.850 -7.487 -7.410 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.584 -5.087 -8.074 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.149 -5.445 -9.694 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.196 -5.660 -6.098 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.461 -5.370 -10.191 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -11.540 -5.346 -5.351 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -12.805 -5.055 -9.445 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.345 -5.043 -7.025 1.00 0.00 H new ATOM 914 N ASN A 61 -8.766 -8.209 -10.472 1.00 0.00 N ATOM 915 CA ASN A 61 -9.707 -9.091 -11.220 1.00 0.00 C ATOM 916 C ASN A 61 -9.375 -10.560 -10.950 1.00 0.00 C ATOM 917 O ASN A 61 -10.221 -11.334 -10.548 1.00 0.00 O ATOM 918 CB ASN A 61 -9.486 -8.748 -12.694 1.00 0.00 C ATOM 919 CG ASN A 61 -9.741 -7.256 -12.915 1.00 0.00 C ATOM 920 OD1 ASN A 61 -10.431 -6.625 -12.140 1.00 0.00 O ATOM 921 ND2 ASN A 61 -9.208 -6.661 -13.946 1.00 0.00 N ATOM 0 H ASN A 61 -8.085 -7.714 -11.047 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.744 -8.940 -10.922 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.467 -9.001 -12.988 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -10.155 -9.339 -13.320 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -9.371 -5.666 -14.101 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.628 -7.191 -14.597 1.00 0.00 H new ATOM 928 N ASP A 62 -8.147 -10.948 -11.161 1.00 0.00 N ATOM 929 CA ASP A 62 -7.759 -12.366 -10.911 1.00 0.00 C ATOM 930 C ASP A 62 -8.134 -12.766 -9.482 1.00 0.00 C ATOM 931 O ASP A 62 -8.490 -13.898 -9.215 1.00 0.00 O ATOM 932 CB ASP A 62 -6.242 -12.398 -11.100 1.00 0.00 C ATOM 933 CG ASP A 62 -5.695 -13.746 -10.624 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.495 -14.607 -10.298 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.485 -13.892 -10.594 1.00 0.00 O ATOM 0 H ASP A 62 -7.396 -10.345 -11.496 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.266 -13.062 -11.580 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.993 -12.243 -12.150 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.778 -11.587 -10.539 1.00 0.00 H new ATOM 940 N LEU A 63 -8.061 -11.843 -8.561 1.00 0.00 N ATOM 941 CA LEU A 63 -8.418 -12.166 -7.150 1.00 0.00 C ATOM 942 C LEU A 63 -9.913 -12.479 -7.048 1.00 0.00 C ATOM 943 O LEU A 63 -10.312 -13.467 -6.465 1.00 0.00 O ATOM 944 CB LEU A 63 -8.080 -10.904 -6.358 1.00 0.00 C ATOM 945 CG LEU A 63 -6.567 -10.814 -6.163 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.194 -9.405 -5.698 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.129 -11.832 -5.106 1.00 0.00 C ATOM 0 H LEU A 63 -7.770 -10.879 -8.725 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.882 -13.037 -6.774 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.442 -10.022 -6.887 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.581 -10.924 -5.390 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.066 -11.029 -7.107 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.115 -9.341 -5.559 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.507 -8.679 -6.449 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.695 -9.189 -4.754 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.050 -11.769 -4.966 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.631 -11.616 -4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.394 -12.836 -5.436 1.00 0.00 H new ATOM 959 N GLN A 64 -10.743 -11.646 -7.616 1.00 0.00 N ATOM 960 CA GLN A 64 -12.209 -11.900 -7.556 1.00 0.00 C ATOM 961 C GLN A 64 -12.495 -13.375 -7.845 1.00 0.00 C ATOM 962 O GLN A 64 -13.439 -13.947 -7.338 1.00 0.00 O ATOM 963 CB GLN A 64 -12.808 -11.014 -8.650 1.00 0.00 C ATOM 964 CG GLN A 64 -13.961 -10.192 -8.069 1.00 0.00 C ATOM 965 CD GLN A 64 -14.802 -9.616 -9.209 1.00 0.00 C ATOM 966 OE1 GLN A 64 -15.255 -10.341 -10.072 1.00 0.00 O ATOM 967 NE2 GLN A 64 -15.028 -8.332 -9.252 1.00 0.00 N ATOM 0 H GLN A 64 -10.468 -10.802 -8.118 1.00 0.00 H new ATOM 0 HA GLN A 64 -12.631 -11.677 -6.576 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.043 -10.351 -9.055 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -13.166 -11.629 -9.475 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -14.580 -10.818 -7.426 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -13.570 -9.386 -7.448 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -14.648 -7.723 -8.528 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.585 -7.937 -10.010 1.00 0.00 H new ATOM 976 N GLY A 65 -11.681 -13.994 -8.655 1.00 0.00 N ATOM 977 CA GLY A 65 -11.900 -15.432 -8.979 1.00 0.00 C ATOM 978 C GLY A 65 -12.334 -15.570 -10.439 1.00 0.00 C ATOM 979 O GLY A 65 -12.942 -14.642 -10.945 1.00 0.00 O ATOM 980 OXT GLY A 65 -12.050 -16.601 -11.026 1.00 0.00 O ATOM 0 H GLY A 65 -10.873 -13.566 -9.107 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -10.984 -15.997 -8.807 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -12.662 -15.851 -8.322 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 -0.796 4.163 -12.552 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -0.941 -6.895 -9.963 1.00 0.00 ZN HETATM 987 C1 ITP A 68 2.022 3.100 1.464 1.00 20.00 C HETATM 988 O1 ITP A 68 2.477 4.267 2.301 1.00 20.00 O HETATM 989 C2 ITP A 68 2.413 1.690 1.878 1.00 20.00 C HETATM 990 O2 ITP A 68 3.847 1.451 1.871 1.00 20.00 O HETATM 991 C3 ITP A 68 1.681 0.772 0.935 1.00 20.00 C HETATM 992 O3 ITP A 68 1.889 -0.555 1.342 1.00 20.00 O HETATM 993 C4 ITP A 68 2.072 0.989 -0.616 1.00 20.00 C HETATM 994 O4 ITP A 68 0.863 1.176 -1.333 1.00 20.00 O HETATM 995 C5 ITP A 68 2.875 2.236 -0.857 1.00 20.00 C HETATM 996 O5 ITP A 68 4.254 1.956 -0.424 1.00 20.00 O HETATM 997 C6 ITP A 68 2.347 3.444 -0.040 1.00 20.00 C HETATM 998 O6 ITP A 68 1.146 3.807 -0.622 1.00 20.00 O HETATM 999 P1 ITP A 68 3.628 5.383 1.892 1.00 20.00 P HETATM 1000 OP1 ITP A 68 4.675 4.730 1.102 1.00 20.00 O HETATM 1001 OP2 ITP A 68 4.198 5.953 3.143 1.00 20.00 O HETATM 1002 OP3 ITP A 68 2.653 6.288 1.199 1.00 20.00 O HETATM 1003 P3 ITP A 68 0.759 -1.424 1.925 1.00 20.00 P HETATM 1004 O10 ITP A 68 0.566 -0.746 3.139 1.00 20.00 O HETATM 1005 O11 ITP A 68 -0.203 -1.323 0.846 1.00 20.00 O HETATM 1006 O12 ITP A 68 1.327 -2.734 2.025 1.00 20.00 O HETATM 0 HO6 ITP A 68 1.302 4.079 -1.550 1.00 20.00 H new HETATM 0 HO5 ITP A 68 4.399 0.987 -0.400 1.00 20.00 H new HETATM 0 HO4 ITP A 68 0.581 2.112 -1.260 1.00 20.00 H new HETATM 0 HO2 ITP A 68 4.246 1.878 1.084 1.00 20.00 H new HETATM 0 H6 ITP A 68 3.117 4.215 -0.047 1.00 20.00 H new HETATM 0 H5 ITP A 68 2.808 2.496 -1.914 1.00 20.00 H new HETATM 0 H4 ITP A 68 2.658 0.123 -0.924 1.00 20.00 H new HETATM 0 H3 ITP A 68 0.620 1.016 0.989 1.00 20.00 H new HETATM 0 H2 ITP A 68 2.133 1.514 2.917 1.00 20.00 H new HETATM 0 H1 ITP A 68 0.950 3.008 1.641 1.00 20.00 H new