USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 410 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 41 CYS SG : rot 124:sc= -1.58 USER MOD Set 1.2: A 46 CYS SG : rot -157:sc= -1.04 USER MOD Set 1.3: A 59 HIS : no HE2:sc= -0.908 K(o=-3.4,f=-4.3) USER MOD Set 1.4: A 63 HIS : no HD1:sc= 0.084 K(o=-3.4,f=-4.7) USER MOD Set 2.1: A 26 ASN : amide:sc= 0 X(o=-0.0013,f=-0.015) USER MOD Set 2.2: A 29 LYS NZ :NH3+ 149:sc=-0.00131 (180deg=-0.538) USER MOD Set 3.1: A 10 CYS SG : rot 140:sc= 0.242 USER MOD Set 3.2: A 15 CYS SG : rot -160:sc= -1.67 USER MOD Set 3.3: A 28 HIS : no HE2:sc= -0.574 K(o=-1.9,f=-3.6) USER MOD Set 3.4: A 33 HIS : no HD1:sc= 0.0737 K(o=-1.9,f=-3) USER MOD Set 4.1: A 27 HIS : no HD1:sc= -10.4! C(o=-10!,f=-15!) USER MOD Set 4.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 151:sc= -0.142 (180deg=-1.12) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc=-0.00231 X(o=-0.0023,f=-0.0023) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0377) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 HIS : no HD1:sc= -2.08! C(o=-2.1!,f=-3!) USER MOD Single : A 57 LYS NZ :NH3+ 161:sc= -1.24 (180deg=-1.8) USER MOD Single : A 60 MET CE :methyl -166:sc=-0.00293 (180deg=-0.234) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -25.600 -5.223 -8.050 1.00 0.00 N ATOM 60 CA GLY A 7 -25.131 -4.303 -7.030 1.00 0.00 C ATOM 61 C GLY A 7 -23.949 -3.476 -7.495 1.00 0.00 C ATOM 62 O GLY A 7 -23.308 -3.803 -8.493 1.00 0.00 O ATOM 0 HA2 GLY A 7 -25.945 -3.638 -6.743 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -24.849 -4.865 -6.140 1.00 0.00 H new ATOM 66 N MET A 8 -23.660 -2.400 -6.770 1.00 0.00 N ATOM 67 CA MET A 8 -22.547 -1.523 -7.114 1.00 0.00 C ATOM 68 C MET A 8 -21.488 -1.533 -6.016 1.00 0.00 C ATOM 69 O MET A 8 -21.703 -1.042 -4.908 1.00 0.00 O ATOM 70 CB MET A 8 -23.047 -0.096 -7.344 1.00 0.00 C ATOM 71 CG MET A 8 -23.527 0.159 -8.764 1.00 0.00 C ATOM 72 SD MET A 8 -22.210 0.744 -9.847 1.00 0.00 S ATOM 73 CE MET A 8 -22.200 2.492 -9.454 1.00 0.00 C ATOM 0 H MET A 8 -24.181 -2.115 -5.941 1.00 0.00 H new ATOM 0 HA MET A 8 -22.095 -1.894 -8.034 1.00 0.00 H new ATOM 0 HB2 MET A 8 -23.863 0.110 -6.651 1.00 0.00 H new ATOM 0 HB3 MET A 8 -22.245 0.604 -7.109 1.00 0.00 H new ATOM 0 HG2 MET A 8 -23.946 -0.760 -9.172 1.00 0.00 H new ATOM 0 HG3 MET A 8 -24.331 0.895 -8.745 1.00 0.00 H new ATOM 0 HE1 MET A 8 -21.197 2.892 -9.601 1.00 0.00 H new ATOM 0 HE2 MET A 8 -22.899 3.016 -10.106 1.00 0.00 H new ATOM 0 HE3 MET A 8 -22.498 2.633 -8.415 1.00 0.00 H new ATOM 83 N PRO A 9 -20.316 -2.105 -6.329 1.00 0.00 N ATOM 84 CA PRO A 9 -19.200 -2.192 -5.382 1.00 0.00 C ATOM 85 C PRO A 9 -18.572 -0.831 -5.099 1.00 0.00 C ATOM 86 O PRO A 9 -18.599 0.064 -5.944 1.00 0.00 O ATOM 87 CB PRO A 9 -18.199 -3.104 -6.096 1.00 0.00 C ATOM 88 CG PRO A 9 -18.506 -2.942 -7.545 1.00 0.00 C ATOM 89 CD PRO A 9 -19.989 -2.710 -7.631 1.00 0.00 C ATOM 0 HA PRO A 9 -19.520 -2.566 -4.409 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.172 -2.815 -5.874 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -18.313 -4.141 -5.781 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -17.955 -2.103 -7.969 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -18.217 -3.830 -8.107 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -20.245 -2.047 -8.458 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -20.533 -3.641 -7.789 1.00 0.00 H new ATOM 97 N CYS A 10 -18.007 -0.682 -3.906 1.00 0.00 N ATOM 98 CA CYS A 10 -17.373 0.569 -3.511 1.00 0.00 C ATOM 99 C CYS A 10 -16.051 0.765 -4.248 1.00 0.00 C ATOM 100 O CYS A 10 -15.525 -0.165 -4.859 1.00 0.00 O ATOM 101 CB CYS A 10 -17.134 0.590 -2.000 1.00 0.00 C ATOM 102 SG CYS A 10 -16.726 2.236 -1.333 1.00 0.00 S ATOM 0 H CYS A 10 -17.975 -1.413 -3.195 1.00 0.00 H new ATOM 0 HA CYS A 10 -18.043 1.386 -3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -18.026 0.217 -1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -16.323 -0.098 -1.762 1.00 0.00 H new ATOM 0 HG CYS A 10 -17.331 2.405 -0.195 1.00 0.00 H new ATOM 107 N ASP A 11 -15.520 1.981 -4.185 1.00 0.00 N ATOM 108 CA ASP A 11 -14.259 2.300 -4.846 1.00 0.00 C ATOM 109 C ASP A 11 -13.076 1.766 -4.044 1.00 0.00 C ATOM 110 O ASP A 11 -12.184 1.119 -4.592 1.00 0.00 O ATOM 111 CB ASP A 11 -14.124 3.812 -5.032 1.00 0.00 C ATOM 112 CG ASP A 11 -14.880 4.315 -6.246 1.00 0.00 C ATOM 113 OD1 ASP A 11 -15.903 3.698 -6.606 1.00 0.00 O ATOM 114 OD2 ASP A 11 -14.446 5.327 -6.838 1.00 0.00 O ATOM 0 H ASP A 11 -15.943 2.762 -3.683 1.00 0.00 H new ATOM 0 HA ASP A 11 -14.258 1.820 -5.825 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -14.494 4.319 -4.141 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -13.070 4.070 -5.131 1.00 0.00 H new ATOM 119 N PHE A 12 -13.075 2.043 -2.744 1.00 0.00 N ATOM 120 CA PHE A 12 -12.001 1.593 -1.867 1.00 0.00 C ATOM 121 C PHE A 12 -11.818 0.081 -1.963 1.00 0.00 C ATOM 122 O PHE A 12 -12.781 -0.685 -1.992 1.00 0.00 O ATOM 123 CB PHE A 12 -12.294 1.992 -0.420 1.00 0.00 C ATOM 124 CG PHE A 12 -11.697 3.314 -0.029 1.00 0.00 C ATOM 125 CD1 PHE A 12 -10.359 3.408 0.320 1.00 0.00 C ATOM 126 CD2 PHE A 12 -12.473 4.461 -0.011 1.00 0.00 C ATOM 127 CE1 PHE A 12 -9.807 4.623 0.680 1.00 0.00 C ATOM 128 CE2 PHE A 12 -11.926 5.679 0.348 1.00 0.00 C ATOM 129 CZ PHE A 12 -10.591 5.760 0.693 1.00 0.00 C ATOM 0 H PHE A 12 -13.806 2.577 -2.275 1.00 0.00 H new ATOM 0 HA PHE A 12 -11.077 2.074 -2.189 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -13.373 2.033 -0.274 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -11.912 1.219 0.246 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.741 2.522 0.311 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -13.517 4.403 -0.280 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.763 4.683 0.951 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.542 6.566 0.359 1.00 0.00 H new ATOM 0 HZ PHE A 12 -10.161 6.711 0.972 1.00 0.00 H new ATOM 139 N PRO A 13 -10.552 -0.359 -2.014 1.00 0.00 N ATOM 140 CA PRO A 13 -10.213 -1.782 -2.107 1.00 0.00 C ATOM 141 C PRO A 13 -10.527 -2.539 -0.822 1.00 0.00 C ATOM 142 O PRO A 13 -11.190 -3.575 -0.846 1.00 0.00 O ATOM 143 CB PRO A 13 -8.704 -1.770 -2.365 1.00 0.00 C ATOM 144 CG PRO A 13 -8.231 -0.481 -1.787 1.00 0.00 C ATOM 145 CD PRO A 13 -9.355 0.498 -1.984 1.00 0.00 C ATOM 0 HA PRO A 13 -10.789 -2.288 -2.882 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.214 -2.620 -1.890 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.484 -1.830 -3.431 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.991 -0.592 -0.730 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.324 -0.139 -2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -9.401 1.225 -1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -9.240 1.061 -2.910 1.00 0.00 H new ATOM 153 N GLY A 14 -10.048 -2.014 0.302 1.00 0.00 N ATOM 154 CA GLY A 14 -10.290 -2.653 1.582 1.00 0.00 C ATOM 155 C GLY A 14 -11.758 -2.663 1.957 1.00 0.00 C ATOM 156 O GLY A 14 -12.271 -3.662 2.461 1.00 0.00 O ATOM 0 H GLY A 14 -9.497 -1.157 0.349 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.920 -3.678 1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.724 -2.135 2.356 1.00 0.00 H new ATOM 160 N CYS A 15 -12.437 -1.546 1.714 1.00 0.00 N ATOM 161 CA CYS A 15 -13.855 -1.428 2.031 1.00 0.00 C ATOM 162 C CYS A 15 -14.613 -2.684 1.610 1.00 0.00 C ATOM 163 O CYS A 15 -15.107 -3.435 2.450 1.00 0.00 O ATOM 164 CB CYS A 15 -14.453 -0.202 1.340 1.00 0.00 C ATOM 165 SG CYS A 15 -16.243 0.004 1.608 1.00 0.00 S ATOM 0 H CYS A 15 -12.027 -0.710 1.298 1.00 0.00 H new ATOM 0 HA CYS A 15 -13.952 -1.311 3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -13.938 0.690 1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -14.263 -0.273 0.269 1.00 0.00 H new ATOM 0 HG CYS A 15 -16.733 0.781 0.688 1.00 0.00 H new ATOM 170 N GLY A 16 -14.700 -2.905 0.302 1.00 0.00 N ATOM 171 CA GLY A 16 -15.399 -4.069 -0.209 1.00 0.00 C ATOM 172 C GLY A 16 -16.886 -4.029 0.085 1.00 0.00 C ATOM 173 O GLY A 16 -17.464 -5.019 0.533 1.00 0.00 O ATOM 0 H GLY A 16 -14.299 -2.298 -0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -15.247 -4.136 -1.286 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.969 -4.969 0.231 1.00 0.00 H new ATOM 177 N ARG A 17 -17.506 -2.880 -0.166 1.00 0.00 N ATOM 178 CA ARG A 17 -18.933 -2.714 0.077 1.00 0.00 C ATOM 179 C ARG A 17 -19.713 -2.725 -1.235 1.00 0.00 C ATOM 180 O ARG A 17 -19.174 -2.397 -2.292 1.00 0.00 O ATOM 181 CB ARG A 17 -19.195 -1.406 0.827 1.00 0.00 C ATOM 182 CG ARG A 17 -19.062 -1.533 2.336 1.00 0.00 C ATOM 183 CD ARG A 17 -20.387 -1.907 2.983 1.00 0.00 C ATOM 184 NE ARG A 17 -21.028 -3.032 2.306 1.00 0.00 N ATOM 185 CZ ARG A 17 -20.744 -4.303 2.564 1.00 0.00 C ATOM 186 NH1 ARG A 17 -19.836 -4.611 3.480 1.00 0.00 N ATOM 187 NH2 ARG A 17 -21.371 -5.271 1.907 1.00 0.00 N ATOM 0 H ARG A 17 -17.042 -2.051 -0.537 1.00 0.00 H new ATOM 0 HA ARG A 17 -19.272 -3.550 0.688 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -18.498 -0.647 0.472 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -20.198 -1.054 0.587 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -18.314 -2.289 2.574 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -18.706 -0.590 2.752 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -20.220 -2.161 4.030 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -21.055 -1.046 2.966 1.00 0.00 H new ATOM 0 HE ARG A 17 -21.732 -2.830 1.596 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -19.353 -3.870 3.989 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -19.620 -5.589 3.676 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -22.072 -5.039 1.203 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -21.152 -6.247 2.106 1.00 0.00 H new ATOM 201 N ILE A 18 -20.984 -3.104 -1.158 1.00 0.00 N ATOM 202 CA ILE A 18 -21.838 -3.158 -2.338 1.00 0.00 C ATOM 203 C ILE A 18 -23.214 -2.567 -2.049 1.00 0.00 C ATOM 204 O ILE A 18 -23.800 -2.818 -0.996 1.00 0.00 O ATOM 205 CB ILE A 18 -22.008 -4.602 -2.845 1.00 0.00 C ATOM 206 CG1 ILE A 18 -20.650 -5.194 -3.229 1.00 0.00 C ATOM 207 CG2 ILE A 18 -22.962 -4.639 -4.030 1.00 0.00 C ATOM 208 CD1 ILE A 18 -20.728 -6.633 -3.690 1.00 0.00 C ATOM 0 H ILE A 18 -21.445 -3.378 -0.291 1.00 0.00 H new ATOM 0 HA ILE A 18 -21.346 -2.566 -3.110 1.00 0.00 H new ATOM 0 HB ILE A 18 -22.433 -5.205 -2.043 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -20.210 -4.590 -4.023 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -19.980 -5.131 -2.372 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -23.072 -5.667 -4.377 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -23.935 -4.253 -3.726 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -22.564 -4.024 -4.837 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -19.730 -6.988 -3.946 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -21.138 -7.250 -2.890 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -21.373 -6.700 -4.566 1.00 0.00 H new ATOM 220 N PHE A 19 -23.724 -1.781 -2.992 1.00 0.00 N ATOM 221 CA PHE A 19 -25.032 -1.154 -2.839 1.00 0.00 C ATOM 222 C PHE A 19 -25.796 -1.162 -4.160 1.00 0.00 C ATOM 223 O PHE A 19 -25.295 -0.695 -5.182 1.00 0.00 O ATOM 224 CB PHE A 19 -24.877 0.282 -2.335 1.00 0.00 C ATOM 225 CG PHE A 19 -23.733 0.462 -1.379 1.00 0.00 C ATOM 226 CD1 PHE A 19 -22.438 0.615 -1.848 1.00 0.00 C ATOM 227 CD2 PHE A 19 -23.952 0.478 -0.011 1.00 0.00 C ATOM 228 CE1 PHE A 19 -21.383 0.779 -0.970 1.00 0.00 C ATOM 229 CE2 PHE A 19 -22.901 0.643 0.872 1.00 0.00 C ATOM 230 CZ PHE A 19 -21.615 0.795 0.391 1.00 0.00 C ATOM 0 H PHE A 19 -23.252 -1.563 -3.869 1.00 0.00 H new ATOM 0 HA PHE A 19 -25.600 -1.729 -2.107 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -24.734 0.945 -3.189 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -25.801 0.588 -1.845 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -22.251 0.606 -2.912 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -24.956 0.360 0.370 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -20.378 0.895 -1.348 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -23.085 0.653 1.936 1.00 0.00 H new ATOM 0 HZ PHE A 19 -20.792 0.926 1.078 1.00 0.00 H new ATOM 240 N SER A 20 -27.012 -1.698 -4.129 1.00 0.00 N ATOM 241 CA SER A 20 -27.845 -1.772 -5.324 1.00 0.00 C ATOM 242 C SER A 20 -28.004 -0.394 -5.961 1.00 0.00 C ATOM 243 O SER A 20 -27.558 -0.163 -7.084 1.00 0.00 O ATOM 244 CB SER A 20 -29.220 -2.348 -4.979 1.00 0.00 C ATOM 245 OG SER A 20 -30.052 -2.402 -6.124 1.00 0.00 O ATOM 0 H SER A 20 -27.442 -2.087 -3.290 1.00 0.00 H new ATOM 0 HA SER A 20 -27.353 -2.430 -6.040 1.00 0.00 H new ATOM 0 HB2 SER A 20 -29.104 -3.348 -4.562 1.00 0.00 H new ATOM 0 HB3 SER A 20 -29.692 -1.735 -4.211 1.00 0.00 H new ATOM 0 HG SER A 20 -30.924 -2.775 -5.877 1.00 0.00 H new ATOM 251 N ASN A 21 -28.643 0.517 -5.235 1.00 0.00 N ATOM 252 CA ASN A 21 -28.862 1.872 -5.728 1.00 0.00 C ATOM 253 C ASN A 21 -27.602 2.718 -5.572 1.00 0.00 C ATOM 254 O ASN A 21 -26.878 2.594 -4.584 1.00 0.00 O ATOM 255 CB ASN A 21 -30.025 2.527 -4.982 1.00 0.00 C ATOM 256 CG ASN A 21 -31.305 1.718 -5.081 1.00 0.00 C ATOM 257 OD1 ASN A 21 -31.786 1.173 -4.088 1.00 0.00 O ATOM 258 ND2 ASN A 21 -31.861 1.637 -6.284 1.00 0.00 N ATOM 0 H ASN A 21 -29.018 0.342 -4.303 1.00 0.00 H new ATOM 0 HA ASN A 21 -29.108 1.811 -6.788 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -29.757 2.650 -3.933 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -30.197 3.525 -5.386 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -32.722 1.106 -6.413 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -31.427 2.105 -7.079 1.00 0.00 H new ATOM 265 N ARG A 22 -27.347 3.577 -6.553 1.00 0.00 N ATOM 266 CA ARG A 22 -26.175 4.443 -6.525 1.00 0.00 C ATOM 267 C ARG A 22 -26.276 5.458 -5.390 1.00 0.00 C ATOM 268 O ARG A 22 -25.320 5.664 -4.643 1.00 0.00 O ATOM 269 CB ARG A 22 -26.020 5.171 -7.862 1.00 0.00 C ATOM 270 CG ARG A 22 -25.360 4.328 -8.941 1.00 0.00 C ATOM 271 CD ARG A 22 -24.853 5.188 -10.087 1.00 0.00 C ATOM 272 NE ARG A 22 -25.937 5.902 -10.757 1.00 0.00 N ATOM 273 CZ ARG A 22 -25.830 6.426 -11.973 1.00 0.00 C ATOM 274 NH1 ARG A 22 -24.695 6.316 -12.649 1.00 0.00 N ATOM 275 NH2 ARG A 22 -26.861 7.060 -12.516 1.00 0.00 N ATOM 0 H ARG A 22 -27.937 3.692 -7.377 1.00 0.00 H new ATOM 0 HA ARG A 22 -25.298 3.819 -6.355 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -27.003 5.487 -8.210 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -25.431 6.075 -7.708 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -24.530 3.768 -8.510 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -26.074 3.597 -9.321 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -24.126 5.906 -9.707 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -24.332 4.559 -10.809 1.00 0.00 H new ATOM 0 HE ARG A 22 -26.824 6.004 -10.264 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -23.900 5.828 -12.236 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -24.616 6.719 -13.582 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -27.737 7.145 -12.000 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -26.778 7.462 -13.450 1.00 0.00 H new ATOM 289 N GLN A 23 -27.440 6.089 -5.269 1.00 0.00 N ATOM 290 CA GLN A 23 -27.665 7.083 -4.226 1.00 0.00 C ATOM 291 C GLN A 23 -27.042 6.639 -2.907 1.00 0.00 C ATOM 292 O GLN A 23 -26.330 7.404 -2.256 1.00 0.00 O ATOM 293 CB GLN A 23 -29.163 7.328 -4.040 1.00 0.00 C ATOM 294 CG GLN A 23 -29.942 6.077 -3.666 1.00 0.00 C ATOM 295 CD GLN A 23 -31.409 6.170 -4.037 1.00 0.00 C ATOM 296 OE1 GLN A 23 -31.876 5.482 -4.945 1.00 0.00 O ATOM 297 NE2 GLN A 23 -32.144 7.023 -3.334 1.00 0.00 N ATOM 0 H GLN A 23 -28.241 5.930 -5.880 1.00 0.00 H new ATOM 0 HA GLN A 23 -27.188 8.013 -4.537 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -29.306 8.081 -3.265 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -29.573 7.739 -4.963 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -29.499 5.215 -4.165 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -29.853 5.905 -2.593 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -31.715 7.573 -2.590 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -33.138 7.128 -3.538 1.00 0.00 H new ATOM 306 N TYR A 24 -27.315 5.398 -2.518 1.00 0.00 N ATOM 307 CA TYR A 24 -26.783 4.852 -1.275 1.00 0.00 C ATOM 308 C TYR A 24 -25.258 4.880 -1.275 1.00 0.00 C ATOM 309 O TYR A 24 -24.632 5.313 -0.306 1.00 0.00 O ATOM 310 CB TYR A 24 -27.278 3.420 -1.069 1.00 0.00 C ATOM 311 CG TYR A 24 -28.581 3.333 -0.306 1.00 0.00 C ATOM 312 CD1 TYR A 24 -29.800 3.478 -0.956 1.00 0.00 C ATOM 313 CD2 TYR A 24 -28.592 3.104 1.064 1.00 0.00 C ATOM 314 CE1 TYR A 24 -30.993 3.400 -0.263 1.00 0.00 C ATOM 315 CE2 TYR A 24 -29.779 3.023 1.765 1.00 0.00 C ATOM 316 CZ TYR A 24 -30.977 3.172 1.098 1.00 0.00 C ATOM 317 OH TYR A 24 -32.162 3.092 1.792 1.00 0.00 O ATOM 0 H TYR A 24 -27.902 4.751 -3.046 1.00 0.00 H new ATOM 0 HA TYR A 24 -27.139 5.474 -0.454 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -27.404 2.945 -2.042 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.515 2.854 -0.534 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -29.816 3.655 -2.021 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -27.656 2.987 1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -31.932 3.517 -0.783 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -29.769 2.844 2.830 1.00 0.00 H new ATOM 0 HH TYR A 24 -31.976 2.927 2.740 1.00 0.00 H new ATOM 327 N LEU A 25 -24.665 4.416 -2.370 1.00 0.00 N ATOM 328 CA LEU A 25 -23.212 4.388 -2.499 1.00 0.00 C ATOM 329 C LEU A 25 -22.611 5.754 -2.186 1.00 0.00 C ATOM 330 O LEU A 25 -21.840 5.901 -1.238 1.00 0.00 O ATOM 331 CB LEU A 25 -22.815 3.955 -3.912 1.00 0.00 C ATOM 332 CG LEU A 25 -21.323 4.022 -4.239 1.00 0.00 C ATOM 333 CD1 LEU A 25 -20.537 3.074 -3.346 1.00 0.00 C ATOM 334 CD2 LEU A 25 -21.083 3.696 -5.706 1.00 0.00 C ATOM 0 H LEU A 25 -25.168 4.054 -3.181 1.00 0.00 H new ATOM 0 HA LEU A 25 -22.822 3.667 -1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -23.155 2.931 -4.066 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -23.352 4.579 -4.626 1.00 0.00 H new ATOM 0 HG LEU A 25 -20.975 5.038 -4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -19.477 3.136 -3.594 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -20.683 3.353 -2.302 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -20.887 2.054 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -20.016 3.749 -5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -21.447 2.691 -5.920 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -21.614 4.415 -6.330 1.00 0.00 H new ATOM 346 N ASN A 26 -22.970 6.751 -2.987 1.00 0.00 N ATOM 347 CA ASN A 26 -22.467 8.107 -2.794 1.00 0.00 C ATOM 348 C ASN A 26 -22.586 8.528 -1.332 1.00 0.00 C ATOM 349 O ASN A 26 -21.667 9.123 -0.769 1.00 0.00 O ATOM 350 CB ASN A 26 -23.232 9.089 -3.684 1.00 0.00 C ATOM 351 CG ASN A 26 -22.596 10.465 -3.704 1.00 0.00 C ATOM 352 OD1 ASN A 26 -21.488 10.642 -4.209 1.00 0.00 O ATOM 353 ND2 ASN A 26 -23.298 11.449 -3.153 1.00 0.00 N ATOM 0 H ASN A 26 -23.607 6.646 -3.776 1.00 0.00 H new ATOM 0 HA ASN A 26 -21.413 8.120 -3.073 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -23.275 8.697 -4.700 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -24.260 9.172 -3.330 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -22.922 12.397 -3.137 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -24.213 11.257 -2.746 1.00 0.00 H new ATOM 360 N HIS A 27 -23.725 8.215 -0.723 1.00 0.00 N ATOM 361 CA HIS A 27 -23.965 8.560 0.674 1.00 0.00 C ATOM 362 C HIS A 27 -22.999 7.816 1.590 1.00 0.00 C ATOM 363 O HIS A 27 -22.486 8.379 2.558 1.00 0.00 O ATOM 364 CB HIS A 27 -25.408 8.233 1.061 1.00 0.00 C ATOM 365 CG HIS A 27 -25.722 8.523 2.497 1.00 0.00 C ATOM 366 ND1 HIS A 27 -26.783 9.311 2.890 1.00 0.00 N ATOM 367 CD2 HIS A 27 -25.110 8.122 3.635 1.00 0.00 C ATOM 368 CE1 HIS A 27 -26.808 9.385 4.209 1.00 0.00 C ATOM 369 NE2 HIS A 27 -25.804 8.672 4.685 1.00 0.00 N ATOM 0 H HIS A 27 -24.496 7.723 -1.175 1.00 0.00 H new ATOM 0 HA HIS A 27 -23.799 9.631 0.793 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -26.085 8.806 0.427 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -25.599 7.179 0.861 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -24.239 7.488 3.705 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -27.527 9.935 4.798 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -25.580 8.549 5.673 1.00 0.00 H new ATOM 377 N HIS A 28 -22.755 6.546 1.280 1.00 0.00 N ATOM 378 CA HIS A 28 -21.850 5.725 2.077 1.00 0.00 C ATOM 379 C HIS A 28 -20.437 6.301 2.061 1.00 0.00 C ATOM 380 O HIS A 28 -19.792 6.419 3.102 1.00 0.00 O ATOM 381 CB HIS A 28 -21.834 4.289 1.550 1.00 0.00 C ATOM 382 CG HIS A 28 -20.554 3.563 1.830 1.00 0.00 C ATOM 383 ND1 HIS A 28 -20.282 2.957 3.038 1.00 0.00 N ATOM 384 CD2 HIS A 28 -19.470 3.346 1.049 1.00 0.00 C ATOM 385 CE1 HIS A 28 -19.085 2.400 2.989 1.00 0.00 C ATOM 386 NE2 HIS A 28 -18.571 2.621 1.792 1.00 0.00 N ATOM 0 H HIS A 28 -23.171 6.064 0.483 1.00 0.00 H new ATOM 0 HA HIS A 28 -22.211 5.723 3.106 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -22.661 3.737 1.997 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -22.006 4.304 0.474 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -20.907 2.941 3.844 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -19.337 3.681 0.031 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -18.608 1.856 3.791 1.00 0.00 H new ATOM 394 N LYS A 29 -19.962 6.657 0.872 1.00 0.00 N ATOM 395 CA LYS A 29 -18.626 7.221 0.719 1.00 0.00 C ATOM 396 C LYS A 29 -18.537 8.594 1.378 1.00 0.00 C ATOM 397 O LYS A 29 -17.524 8.936 1.989 1.00 0.00 O ATOM 398 CB LYS A 29 -18.263 7.331 -0.764 1.00 0.00 C ATOM 399 CG LYS A 29 -18.601 6.086 -1.566 1.00 0.00 C ATOM 400 CD LYS A 29 -18.040 6.163 -2.977 1.00 0.00 C ATOM 401 CE LYS A 29 -18.996 6.881 -3.918 1.00 0.00 C ATOM 402 NZ LYS A 29 -18.733 8.346 -3.964 1.00 0.00 N ATOM 0 H LYS A 29 -20.483 6.565 -0.000 1.00 0.00 H new ATOM 0 HA LYS A 29 -17.918 6.554 1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -18.786 8.184 -1.195 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -17.196 7.533 -0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -18.200 5.207 -1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -19.683 5.963 -1.610 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -17.083 6.684 -2.961 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -17.849 5.157 -3.349 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -18.901 6.463 -4.920 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -20.022 6.706 -3.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -18.977 8.713 -4.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -19.312 8.825 -3.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -17.726 8.524 -3.773 1.00 0.00 H new ATOM 416 N LYS A 30 -19.603 9.376 1.252 1.00 0.00 N ATOM 417 CA LYS A 30 -19.647 10.711 1.838 1.00 0.00 C ATOM 418 C LYS A 30 -19.802 10.635 3.353 1.00 0.00 C ATOM 419 O LYS A 30 -19.477 11.584 4.068 1.00 0.00 O ATOM 420 CB LYS A 30 -20.800 11.517 1.236 1.00 0.00 C ATOM 421 CG LYS A 30 -20.836 12.964 1.696 1.00 0.00 C ATOM 422 CD LYS A 30 -22.155 13.629 1.343 1.00 0.00 C ATOM 423 CE LYS A 30 -23.257 13.233 2.314 1.00 0.00 C ATOM 424 NZ LYS A 30 -24.612 13.486 1.750 1.00 0.00 N ATOM 0 H LYS A 30 -20.449 9.109 0.749 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.705 11.211 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -20.721 11.492 0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -21.743 11.038 1.498 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -20.683 13.008 2.774 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -20.016 13.514 1.235 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -22.032 14.712 1.353 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -22.444 13.351 0.330 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -23.159 12.176 2.563 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -23.140 13.791 3.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -25.335 13.203 2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -24.715 14.498 1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -24.733 12.933 0.877 1.00 0.00 H new ATOM 438 N TYR A 31 -20.299 9.502 3.837 1.00 0.00 N ATOM 439 CA TYR A 31 -20.498 9.303 5.267 1.00 0.00 C ATOM 440 C TYR A 31 -19.329 8.536 5.879 1.00 0.00 C ATOM 441 O TYR A 31 -18.560 9.083 6.668 1.00 0.00 O ATOM 442 CB TYR A 31 -21.805 8.552 5.522 1.00 0.00 C ATOM 443 CG TYR A 31 -23.002 9.459 5.696 1.00 0.00 C ATOM 444 CD1 TYR A 31 -23.358 10.370 4.709 1.00 0.00 C ATOM 445 CD2 TYR A 31 -23.777 9.406 6.848 1.00 0.00 C ATOM 446 CE1 TYR A 31 -24.450 11.201 4.864 1.00 0.00 C ATOM 447 CE2 TYR A 31 -24.872 10.233 7.011 1.00 0.00 C ATOM 448 CZ TYR A 31 -25.203 11.129 6.017 1.00 0.00 C ATOM 449 OH TYR A 31 -26.293 11.955 6.175 1.00 0.00 O ATOM 0 H TYR A 31 -20.572 8.707 3.259 1.00 0.00 H new ATOM 0 HA TYR A 31 -20.552 10.284 5.740 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -21.992 7.873 4.690 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -21.693 7.938 6.415 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -22.770 10.429 3.805 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -23.519 8.706 7.629 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -24.713 11.903 4.087 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -25.465 10.178 7.912 1.00 0.00 H new ATOM 0 HH TYR A 31 -26.715 11.777 7.041 1.00 0.00 H new ATOM 459 N GLN A 32 -19.204 7.266 5.506 1.00 0.00 N ATOM 460 CA GLN A 32 -18.130 6.423 6.017 1.00 0.00 C ATOM 461 C GLN A 32 -16.769 6.944 5.569 1.00 0.00 C ATOM 462 O GLN A 32 -15.893 7.212 6.392 1.00 0.00 O ATOM 463 CB GLN A 32 -18.318 4.980 5.546 1.00 0.00 C ATOM 464 CG GLN A 32 -19.589 4.330 6.068 1.00 0.00 C ATOM 465 CD GLN A 32 -19.507 3.992 7.544 1.00 0.00 C ATOM 466 OE1 GLN A 32 -18.967 2.954 7.927 1.00 0.00 O ATOM 467 NE2 GLN A 32 -20.046 4.870 8.383 1.00 0.00 N ATOM 0 H GLN A 32 -19.833 6.799 4.852 1.00 0.00 H new ATOM 0 HA GLN A 32 -18.168 6.450 7.106 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -18.331 4.961 4.456 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -17.460 4.388 5.864 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -20.432 5.001 5.899 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -19.787 3.420 5.501 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -20.484 5.718 8.022 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -20.022 4.696 9.388 1.00 0.00 H new ATOM 476 N HIS A 33 -16.597 7.085 4.258 1.00 0.00 N ATOM 477 CA HIS A 33 -15.341 7.574 3.700 1.00 0.00 C ATOM 478 C HIS A 33 -15.306 9.100 3.697 1.00 0.00 C ATOM 479 O HIS A 33 -14.465 9.709 3.036 1.00 0.00 O ATOM 480 CB HIS A 33 -15.150 7.045 2.278 1.00 0.00 C ATOM 481 CG HIS A 33 -15.144 5.550 2.192 1.00 0.00 C ATOM 482 ND1 HIS A 33 -14.406 4.750 3.039 1.00 0.00 N ATOM 483 CD2 HIS A 33 -15.791 4.709 1.352 1.00 0.00 C ATOM 484 CE1 HIS A 33 -14.600 3.482 2.723 1.00 0.00 C ATOM 485 NE2 HIS A 33 -15.436 3.430 1.703 1.00 0.00 N ATOM 0 H HIS A 33 -17.311 6.868 3.563 1.00 0.00 H new ATOM 0 HA HIS A 33 -14.527 7.210 4.327 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -15.947 7.434 1.644 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -14.210 7.428 1.880 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -16.462 4.991 0.554 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -14.151 2.632 3.216 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.765 2.578 1.249 1.00 0.00 H new ATOM 579 N PHE A 39 -3.461 7.445 -0.504 1.00 0.00 N ATOM 580 CA PHE A 39 -2.730 6.675 -1.504 1.00 0.00 C ATOM 581 C PHE A 39 -1.880 5.594 -0.844 1.00 0.00 C ATOM 582 O PHE A 39 -1.161 5.857 0.121 1.00 0.00 O ATOM 583 CB PHE A 39 -1.841 7.599 -2.339 1.00 0.00 C ATOM 584 CG PHE A 39 -2.600 8.693 -3.035 1.00 0.00 C ATOM 585 CD1 PHE A 39 -3.668 8.393 -3.866 1.00 0.00 C ATOM 586 CD2 PHE A 39 -2.246 10.021 -2.860 1.00 0.00 C ATOM 587 CE1 PHE A 39 -4.369 9.396 -4.508 1.00 0.00 C ATOM 588 CE2 PHE A 39 -2.943 11.028 -3.498 1.00 0.00 C ATOM 589 CZ PHE A 39 -4.005 10.716 -4.324 1.00 0.00 C ATOM 0 HA PHE A 39 -3.457 6.192 -2.157 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.086 8.046 -1.692 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.311 7.005 -3.084 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -3.956 7.363 -4.014 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.415 10.272 -2.217 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.200 9.149 -5.152 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.658 12.059 -3.351 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.550 11.502 -4.825 1.00 0.00 H new ATOM 599 N SER A 40 -1.968 4.376 -1.370 1.00 0.00 N ATOM 600 CA SER A 40 -1.211 3.253 -0.830 1.00 0.00 C ATOM 601 C SER A 40 -0.217 2.723 -1.858 1.00 0.00 C ATOM 602 O SER A 40 -0.428 2.850 -3.065 1.00 0.00 O ATOM 603 CB SER A 40 -2.159 2.134 -0.396 1.00 0.00 C ATOM 604 OG SER A 40 -2.814 1.558 -1.513 1.00 0.00 O ATOM 0 H SER A 40 -2.556 4.142 -2.170 1.00 0.00 H new ATOM 0 HA SER A 40 -0.655 3.606 0.038 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.599 1.366 0.137 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.899 2.530 0.299 1.00 0.00 H new ATOM 0 HG SER A 40 -3.413 0.844 -1.209 1.00 0.00 H new ATOM 610 N CYS A 41 0.868 2.129 -1.372 1.00 0.00 N ATOM 611 CA CYS A 41 1.896 1.580 -2.247 1.00 0.00 C ATOM 612 C CYS A 41 1.446 0.251 -2.847 1.00 0.00 C ATOM 613 O CYS A 41 0.888 -0.609 -2.166 1.00 0.00 O ATOM 614 CB CYS A 41 3.203 1.387 -1.474 1.00 0.00 C ATOM 615 SG CYS A 41 4.550 0.660 -2.462 1.00 0.00 S ATOM 0 H CYS A 41 1.058 2.016 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 41 2.063 2.287 -3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.530 2.352 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.012 0.747 -0.613 1.00 0.00 H new ATOM 0 HG CYS A 41 5.585 1.446 -2.430 1.00 0.00 H new ATOM 620 N PRO A 42 1.696 0.077 -4.154 1.00 0.00 N ATOM 621 CA PRO A 42 1.326 -1.144 -4.875 1.00 0.00 C ATOM 622 C PRO A 42 2.169 -2.344 -4.454 1.00 0.00 C ATOM 623 O PRO A 42 2.051 -3.427 -5.026 1.00 0.00 O ATOM 624 CB PRO A 42 1.595 -0.788 -6.339 1.00 0.00 C ATOM 625 CG PRO A 42 2.633 0.280 -6.283 1.00 0.00 C ATOM 626 CD PRO A 42 2.358 1.060 -5.028 1.00 0.00 C ATOM 0 HA PRO A 42 0.295 -1.438 -4.677 1.00 0.00 H new ATOM 0 HB2 PRO A 42 1.948 -1.654 -6.899 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.690 -0.435 -6.834 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.634 -0.150 -6.264 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.579 0.923 -7.162 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.277 1.440 -4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.718 1.921 -5.222 1.00 0.00 H new ATOM 634 N GLU A 43 3.018 -2.142 -3.452 1.00 0.00 N ATOM 635 CA GLU A 43 3.881 -3.208 -2.956 1.00 0.00 C ATOM 636 C GLU A 43 3.389 -3.722 -1.607 1.00 0.00 C ATOM 637 O GLU A 43 3.073 -2.954 -0.698 1.00 0.00 O ATOM 638 CB GLU A 43 5.323 -2.710 -2.830 1.00 0.00 C ATOM 639 CG GLU A 43 6.299 -3.782 -2.376 1.00 0.00 C ATOM 640 CD GLU A 43 6.848 -4.598 -3.530 1.00 0.00 C ATOM 641 OE1 GLU A 43 6.643 -4.194 -4.693 1.00 0.00 O ATOM 642 OE2 GLU A 43 7.482 -5.642 -3.268 1.00 0.00 O ATOM 0 H GLU A 43 3.127 -1.251 -2.968 1.00 0.00 H new ATOM 0 HA GLU A 43 3.849 -4.029 -3.672 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.649 -2.318 -3.794 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.352 -1.881 -2.123 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.125 -3.313 -1.842 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.800 -4.447 -1.671 1.00 0.00 H new ATOM 649 N PRO A 44 3.322 -5.055 -1.471 1.00 0.00 N ATOM 650 CA PRO A 44 2.870 -5.703 -0.236 1.00 0.00 C ATOM 651 C PRO A 44 3.869 -5.539 0.904 1.00 0.00 C ATOM 652 O PRO A 44 3.502 -5.144 2.010 1.00 0.00 O ATOM 653 CB PRO A 44 2.749 -7.177 -0.633 1.00 0.00 C ATOM 654 CG PRO A 44 3.695 -7.341 -1.773 1.00 0.00 C ATOM 655 CD PRO A 44 3.684 -6.032 -2.512 1.00 0.00 C ATOM 0 HA PRO A 44 1.941 -5.269 0.136 1.00 0.00 H new ATOM 0 HB2 PRO A 44 3.011 -7.833 0.197 1.00 0.00 H new ATOM 0 HB3 PRO A 44 1.729 -7.426 -0.926 1.00 0.00 H new ATOM 0 HG2 PRO A 44 4.697 -7.580 -1.417 1.00 0.00 H new ATOM 0 HG3 PRO A 44 3.384 -8.159 -2.423 1.00 0.00 H new ATOM 0 HD2 PRO A 44 4.657 -5.810 -2.950 1.00 0.00 H new ATOM 0 HD3 PRO A 44 2.961 -6.037 -3.327 1.00 0.00 H new ATOM 663 N ALA A 45 5.132 -5.845 0.627 1.00 0.00 N ATOM 664 CA ALA A 45 6.184 -5.728 1.629 1.00 0.00 C ATOM 665 C ALA A 45 6.358 -4.281 2.077 1.00 0.00 C ATOM 666 O ALA A 45 6.681 -4.012 3.234 1.00 0.00 O ATOM 667 CB ALA A 45 7.495 -6.276 1.085 1.00 0.00 C ATOM 0 H ALA A 45 5.452 -6.176 -0.283 1.00 0.00 H new ATOM 0 HA ALA A 45 5.890 -6.316 2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.272 -6.182 1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 45 7.369 -7.326 0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.785 -5.713 0.198 1.00 0.00 H new ATOM 673 N CYS A 46 6.142 -3.351 1.153 1.00 0.00 N ATOM 674 CA CYS A 46 6.276 -1.930 1.451 1.00 0.00 C ATOM 675 C CYS A 46 5.153 -1.459 2.370 1.00 0.00 C ATOM 676 O CYS A 46 5.402 -0.857 3.413 1.00 0.00 O ATOM 677 CB CYS A 46 6.269 -1.113 0.157 1.00 0.00 C ATOM 678 SG CYS A 46 6.870 0.595 0.353 1.00 0.00 S ATOM 0 H CYS A 46 5.873 -3.556 0.191 1.00 0.00 H new ATOM 0 HA CYS A 46 7.227 -1.779 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.886 -1.621 -0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.253 -1.086 -0.238 1.00 0.00 H new ATOM 0 HG CYS A 46 6.403 1.333 -0.610 1.00 0.00 H new ATOM 683 N GLY A 47 3.915 -1.738 1.973 1.00 0.00 N ATOM 684 CA GLY A 47 2.772 -1.336 2.772 1.00 0.00 C ATOM 685 C GLY A 47 2.862 0.107 3.227 1.00 0.00 C ATOM 686 O GLY A 47 2.444 0.444 4.336 1.00 0.00 O ATOM 0 H GLY A 47 3.683 -2.235 1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.860 -1.475 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.696 -1.985 3.645 1.00 0.00 H new ATOM 690 N LYS A 48 3.409 0.963 2.371 1.00 0.00 N ATOM 691 CA LYS A 48 3.554 2.379 2.690 1.00 0.00 C ATOM 692 C LYS A 48 2.351 3.174 2.194 1.00 0.00 C ATOM 693 O LYS A 48 1.681 2.774 1.242 1.00 0.00 O ATOM 694 CB LYS A 48 4.837 2.934 2.069 1.00 0.00 C ATOM 695 CG LYS A 48 5.432 4.100 2.841 1.00 0.00 C ATOM 696 CD LYS A 48 6.897 4.307 2.498 1.00 0.00 C ATOM 697 CE LYS A 48 7.799 3.426 3.349 1.00 0.00 C ATOM 698 NZ LYS A 48 7.938 3.952 4.736 1.00 0.00 N ATOM 0 H LYS A 48 3.760 0.701 1.450 1.00 0.00 H new ATOM 0 HA LYS A 48 3.611 2.478 3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.576 2.135 2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.628 3.254 1.048 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.873 5.009 2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.330 3.919 3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.060 4.085 1.443 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.162 5.354 2.648 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.393 2.415 3.383 1.00 0.00 H new ATOM 0 HE3 LYS A 48 8.783 3.359 2.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.650 3.394 5.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 8.237 4.948 4.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.024 3.882 5.227 1.00 0.00 H new ATOM 712 N SER A 49 2.083 4.302 2.844 1.00 0.00 N ATOM 713 CA SER A 49 0.959 5.152 2.470 1.00 0.00 C ATOM 714 C SER A 49 1.370 6.621 2.457 1.00 0.00 C ATOM 715 O SER A 49 2.261 7.035 3.199 1.00 0.00 O ATOM 716 CB SER A 49 -0.208 4.946 3.437 1.00 0.00 C ATOM 717 OG SER A 49 0.148 5.327 4.754 1.00 0.00 O ATOM 0 H SER A 49 2.629 4.648 3.633 1.00 0.00 H new ATOM 0 HA SER A 49 0.642 4.872 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.066 5.530 3.106 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.512 3.899 3.427 1.00 0.00 H new ATOM 0 HG SER A 49 -0.615 5.187 5.353 1.00 0.00 H new ATOM 723 N PHE A 50 0.715 7.405 1.608 1.00 0.00 N ATOM 724 CA PHE A 50 1.011 8.829 1.496 1.00 0.00 C ATOM 725 C PHE A 50 -0.267 9.636 1.294 1.00 0.00 C ATOM 726 O PHE A 50 -1.086 9.318 0.433 1.00 0.00 O ATOM 727 CB PHE A 50 1.976 9.081 0.335 1.00 0.00 C ATOM 728 CG PHE A 50 3.240 8.275 0.421 1.00 0.00 C ATOM 729 CD1 PHE A 50 4.336 8.754 1.120 1.00 0.00 C ATOM 730 CD2 PHE A 50 3.333 7.039 -0.198 1.00 0.00 C ATOM 731 CE1 PHE A 50 5.502 8.015 1.200 1.00 0.00 C ATOM 732 CE2 PHE A 50 4.495 6.295 -0.121 1.00 0.00 C ATOM 733 CZ PHE A 50 5.581 6.783 0.579 1.00 0.00 C ATOM 0 H PHE A 50 -0.025 7.078 0.987 1.00 0.00 H new ATOM 0 HA PHE A 50 1.480 9.151 2.426 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.471 8.851 -0.603 1.00 0.00 H new ATOM 0 HB3 PHE A 50 2.231 10.140 0.308 1.00 0.00 H new ATOM 0 HD1 PHE A 50 4.279 9.716 1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 50 2.487 6.652 -0.747 1.00 0.00 H new ATOM 0 HE1 PHE A 50 6.350 8.400 1.747 1.00 0.00 H new ATOM 0 HE2 PHE A 50 4.554 5.333 -0.608 1.00 0.00 H new ATOM 0 HZ PHE A 50 6.490 6.203 0.641 1.00 0.00 H new ATOM 743 N ASN A 51 -0.431 10.684 2.096 1.00 0.00 N ATOM 744 CA ASN A 51 -1.611 11.537 2.008 1.00 0.00 C ATOM 745 C ASN A 51 -1.437 12.593 0.920 1.00 0.00 C ATOM 746 O ASN A 51 -2.179 13.574 0.868 1.00 0.00 O ATOM 747 CB ASN A 51 -1.878 12.214 3.353 1.00 0.00 C ATOM 748 CG ASN A 51 -2.661 11.327 4.301 1.00 0.00 C ATOM 749 OD1 ASN A 51 -2.483 10.109 4.319 1.00 0.00 O ATOM 750 ND2 ASN A 51 -3.535 11.935 5.095 1.00 0.00 N ATOM 0 H ASN A 51 0.238 10.963 2.814 1.00 0.00 H new ATOM 0 HA ASN A 51 -2.464 10.910 1.749 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.929 12.486 3.815 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -2.429 13.140 3.188 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -4.091 11.390 5.753 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -3.650 12.947 5.046 1.00 0.00 H new ATOM 757 N PHE A 52 -0.452 12.385 0.052 1.00 0.00 N ATOM 758 CA PHE A 52 -0.181 13.318 -1.034 1.00 0.00 C ATOM 759 C PHE A 52 0.152 12.571 -2.323 1.00 0.00 C ATOM 760 O PHE A 52 0.987 11.666 -2.331 1.00 0.00 O ATOM 761 CB PHE A 52 0.974 14.249 -0.659 1.00 0.00 C ATOM 762 CG PHE A 52 0.632 15.214 0.441 1.00 0.00 C ATOM 763 CD1 PHE A 52 0.629 14.804 1.764 1.00 0.00 C ATOM 764 CD2 PHE A 52 0.313 16.531 0.150 1.00 0.00 C ATOM 765 CE1 PHE A 52 0.314 15.690 2.777 1.00 0.00 C ATOM 766 CE2 PHE A 52 -0.002 17.421 1.160 1.00 0.00 C ATOM 767 CZ PHE A 52 0.000 17.000 2.475 1.00 0.00 C ATOM 0 H PHE A 52 0.171 11.578 0.080 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.079 13.913 -1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 52 1.830 13.648 -0.351 1.00 0.00 H new ATOM 0 HB3 PHE A 52 1.280 14.810 -1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.875 13.781 2.007 1.00 0.00 H new ATOM 0 HD2 PHE A 52 0.310 16.866 -0.877 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.314 15.358 3.805 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.249 18.445 0.921 1.00 0.00 H new ATOM 0 HZ PHE A 52 -0.244 17.694 3.266 1.00 0.00 H new ATOM 777 N LYS A 53 -0.507 12.956 -3.410 1.00 0.00 N ATOM 778 CA LYS A 53 -0.282 12.325 -4.705 1.00 0.00 C ATOM 779 C LYS A 53 1.190 12.403 -5.100 1.00 0.00 C ATOM 780 O LYS A 53 1.776 11.416 -5.547 1.00 0.00 O ATOM 781 CB LYS A 53 -1.144 12.994 -5.778 1.00 0.00 C ATOM 782 CG LYS A 53 -1.297 12.164 -7.041 1.00 0.00 C ATOM 783 CD LYS A 53 -1.739 13.016 -8.219 1.00 0.00 C ATOM 784 CE LYS A 53 -2.520 12.198 -9.236 1.00 0.00 C ATOM 785 NZ LYS A 53 -1.621 11.391 -10.106 1.00 0.00 N ATOM 0 H LYS A 53 -1.202 13.703 -3.420 1.00 0.00 H new ATOM 0 HA LYS A 53 -0.564 11.275 -4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -2.132 13.196 -5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.704 13.957 -6.037 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.349 11.680 -7.276 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.026 11.372 -6.870 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.356 13.840 -7.862 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -0.865 13.457 -8.699 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.212 11.536 -8.715 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.121 12.865 -9.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -2.191 10.848 -10.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.977 12.024 -10.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -1.066 10.736 -9.519 1.00 0.00 H new ATOM 799 N LYS A 54 1.782 13.580 -4.931 1.00 0.00 N ATOM 800 CA LYS A 54 3.186 13.786 -5.267 1.00 0.00 C ATOM 801 C LYS A 54 4.081 12.856 -4.455 1.00 0.00 C ATOM 802 O LYS A 54 5.059 12.312 -4.971 1.00 0.00 O ATOM 803 CB LYS A 54 3.583 15.242 -5.015 1.00 0.00 C ATOM 804 CG LYS A 54 3.375 15.690 -3.579 1.00 0.00 C ATOM 805 CD LYS A 54 3.299 17.204 -3.472 1.00 0.00 C ATOM 806 CE LYS A 54 4.682 17.835 -3.492 1.00 0.00 C ATOM 807 NZ LYS A 54 5.347 17.756 -2.161 1.00 0.00 N ATOM 0 H LYS A 54 1.311 14.407 -4.563 1.00 0.00 H new ATOM 0 HA LYS A 54 3.319 13.557 -6.324 1.00 0.00 H new ATOM 0 HB2 LYS A 54 4.632 15.375 -5.280 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.004 15.887 -5.675 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.457 15.250 -3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.193 15.321 -2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.706 17.599 -4.297 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.786 17.479 -2.551 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.299 17.333 -4.237 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.601 18.879 -3.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.287 18.197 -2.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.771 18.257 -1.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.448 16.759 -1.882 1.00 0.00 H new ATOM 821 N HIS A 55 3.741 12.676 -3.183 1.00 0.00 N ATOM 822 CA HIS A 55 4.514 11.809 -2.300 1.00 0.00 C ATOM 823 C HIS A 55 4.615 10.400 -2.875 1.00 0.00 C ATOM 824 O HIS A 55 5.700 9.819 -2.937 1.00 0.00 O ATOM 825 CB HIS A 55 3.877 11.762 -0.911 1.00 0.00 C ATOM 826 CG HIS A 55 4.342 12.857 -0.001 1.00 0.00 C ATOM 827 ND1 HIS A 55 3.603 13.307 1.073 1.00 0.00 N ATOM 828 CD2 HIS A 55 5.478 13.592 -0.009 1.00 0.00 C ATOM 829 CE1 HIS A 55 4.264 14.273 1.685 1.00 0.00 C ATOM 830 NE2 HIS A 55 5.406 14.464 1.049 1.00 0.00 N ATOM 0 H HIS A 55 2.936 13.119 -2.740 1.00 0.00 H new ATOM 0 HA HIS A 55 5.520 12.221 -2.216 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.794 11.823 -1.015 1.00 0.00 H new ATOM 0 HB3 HIS A 55 4.100 10.799 -0.451 1.00 0.00 H new ATOM 0 HD2 HIS A 55 6.290 13.508 -0.716 1.00 0.00 H new ATOM 0 HE1 HIS A 55 3.928 14.815 2.557 1.00 0.00 H new ATOM 0 HE2 HIS A 55 6.119 15.148 1.303 1.00 0.00 H new ATOM 838 N LEU A 56 3.479 9.854 -3.294 1.00 0.00 N ATOM 839 CA LEU A 56 3.439 8.511 -3.863 1.00 0.00 C ATOM 840 C LEU A 56 4.351 8.409 -5.082 1.00 0.00 C ATOM 841 O LEU A 56 5.139 7.471 -5.204 1.00 0.00 O ATOM 842 CB LEU A 56 2.006 8.144 -4.252 1.00 0.00 C ATOM 843 CG LEU A 56 1.839 6.852 -5.053 1.00 0.00 C ATOM 844 CD1 LEU A 56 2.075 5.639 -4.166 1.00 0.00 C ATOM 845 CD2 LEU A 56 0.455 6.791 -5.685 1.00 0.00 C ATOM 0 H LEU A 56 2.573 10.320 -3.251 1.00 0.00 H new ATOM 0 HA LEU A 56 3.795 7.811 -3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.413 8.063 -3.341 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.587 8.965 -4.833 1.00 0.00 H new ATOM 0 HG LEU A 56 2.582 6.844 -5.850 1.00 0.00 H new ATOM 0 HD11 LEU A 56 1.952 4.729 -4.753 1.00 0.00 H new ATOM 0 HD12 LEU A 56 3.086 5.675 -3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.356 5.642 -3.347 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.354 5.865 -6.251 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.304 6.823 -4.903 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.323 7.641 -6.354 1.00 0.00 H new ATOM 857 N LYS A 57 4.241 9.382 -5.980 1.00 0.00 N ATOM 858 CA LYS A 57 5.057 9.405 -7.188 1.00 0.00 C ATOM 859 C LYS A 57 6.542 9.369 -6.841 1.00 0.00 C ATOM 860 O LYS A 57 7.269 8.477 -7.278 1.00 0.00 O ATOM 861 CB LYS A 57 4.746 10.655 -8.015 1.00 0.00 C ATOM 862 CG LYS A 57 5.347 10.626 -9.409 1.00 0.00 C ATOM 863 CD LYS A 57 4.508 11.424 -10.394 1.00 0.00 C ATOM 864 CE LYS A 57 3.403 10.573 -11.002 1.00 0.00 C ATOM 865 NZ LYS A 57 2.380 10.188 -9.991 1.00 0.00 N ATOM 0 H LYS A 57 3.594 10.166 -5.894 1.00 0.00 H new ATOM 0 HA LYS A 57 4.817 8.519 -7.776 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.665 10.767 -8.097 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.118 11.532 -7.486 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.358 11.031 -9.379 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.427 9.594 -9.750 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.070 12.284 -9.887 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.147 11.813 -11.187 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.924 11.124 -11.812 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.836 9.674 -11.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.505 9.900 -10.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.737 9.396 -9.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.182 10.999 -9.371 1.00 0.00 H new ATOM 879 N GLU A 58 6.985 10.343 -6.053 1.00 0.00 N ATOM 880 CA GLU A 58 8.384 10.420 -5.648 1.00 0.00 C ATOM 881 C GLU A 58 8.827 9.127 -4.970 1.00 0.00 C ATOM 882 O GLU A 58 9.935 8.641 -5.198 1.00 0.00 O ATOM 883 CB GLU A 58 8.600 11.604 -4.702 1.00 0.00 C ATOM 884 CG GLU A 58 7.769 11.527 -3.432 1.00 0.00 C ATOM 885 CD GLU A 58 8.117 12.621 -2.441 1.00 0.00 C ATOM 886 OE1 GLU A 58 7.590 13.743 -2.587 1.00 0.00 O ATOM 887 OE2 GLU A 58 8.917 12.354 -1.519 1.00 0.00 O ATOM 0 H GLU A 58 6.396 11.089 -5.683 1.00 0.00 H new ATOM 0 HA GLU A 58 8.987 10.565 -6.544 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.655 11.656 -4.433 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.359 12.528 -5.228 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.712 11.597 -3.689 1.00 0.00 H new ATOM 0 HG3 GLU A 58 7.919 10.555 -2.962 1.00 0.00 H new ATOM 894 N HIS A 59 7.953 8.574 -4.135 1.00 0.00 N ATOM 895 CA HIS A 59 8.252 7.336 -3.424 1.00 0.00 C ATOM 896 C HIS A 59 8.587 6.214 -4.402 1.00 0.00 C ATOM 897 O HIS A 59 9.577 5.504 -4.232 1.00 0.00 O ATOM 898 CB HIS A 59 7.069 6.928 -2.547 1.00 0.00 C ATOM 899 CG HIS A 59 7.106 5.493 -2.120 1.00 0.00 C ATOM 900 ND1 HIS A 59 7.949 5.021 -1.137 1.00 0.00 N ATOM 901 CD2 HIS A 59 6.396 4.423 -2.549 1.00 0.00 C ATOM 902 CE1 HIS A 59 7.758 3.723 -0.980 1.00 0.00 C ATOM 903 NE2 HIS A 59 6.820 3.336 -1.825 1.00 0.00 N ATOM 0 H HIS A 59 7.032 8.964 -3.934 1.00 0.00 H new ATOM 0 HA HIS A 59 9.121 7.512 -2.790 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.049 7.562 -1.660 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.143 7.113 -3.092 1.00 0.00 H new ATOM 0 HD1 HIS A 59 8.617 5.586 -0.612 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.637 4.424 -3.318 1.00 0.00 H new ATOM 0 HE1 HIS A 59 8.280 3.087 -0.280 1.00 0.00 H new ATOM 911 N MET A 60 7.753 6.061 -5.426 1.00 0.00 N ATOM 912 CA MET A 60 7.961 5.025 -6.431 1.00 0.00 C ATOM 913 C MET A 60 9.369 5.106 -7.013 1.00 0.00 C ATOM 914 O MET A 60 10.025 4.086 -7.222 1.00 0.00 O ATOM 915 CB MET A 60 6.926 5.156 -7.551 1.00 0.00 C ATOM 916 CG MET A 60 5.511 4.817 -7.112 1.00 0.00 C ATOM 917 SD MET A 60 5.299 3.064 -6.745 1.00 0.00 S ATOM 918 CE MET A 60 5.323 2.367 -8.395 1.00 0.00 C ATOM 0 H MET A 60 6.928 6.640 -5.581 1.00 0.00 H new ATOM 0 HA MET A 60 7.842 4.056 -5.947 1.00 0.00 H new ATOM 0 HB2 MET A 60 6.944 6.176 -7.934 1.00 0.00 H new ATOM 0 HB3 MET A 60 7.209 4.501 -8.375 1.00 0.00 H new ATOM 0 HG2 MET A 60 5.259 5.402 -6.228 1.00 0.00 H new ATOM 0 HG3 MET A 60 4.812 5.107 -7.896 1.00 0.00 H new ATOM 0 HE1 MET A 60 4.959 1.340 -8.361 1.00 0.00 H new ATOM 0 HE2 MET A 60 4.682 2.958 -9.049 1.00 0.00 H new ATOM 0 HE3 MET A 60 6.343 2.378 -8.780 1.00 0.00 H new ATOM 928 N LYS A 61 9.828 6.326 -7.271 1.00 0.00 N ATOM 929 CA LYS A 61 11.158 6.542 -7.827 1.00 0.00 C ATOM 930 C LYS A 61 12.150 5.521 -7.277 1.00 0.00 C ATOM 931 O LYS A 61 12.859 4.858 -8.036 1.00 0.00 O ATOM 932 CB LYS A 61 11.642 7.959 -7.512 1.00 0.00 C ATOM 933 CG LYS A 61 10.732 9.047 -8.057 1.00 0.00 C ATOM 934 CD LYS A 61 11.008 9.322 -9.525 1.00 0.00 C ATOM 935 CE LYS A 61 10.280 10.568 -10.006 1.00 0.00 C ATOM 936 NZ LYS A 61 10.706 10.966 -11.376 1.00 0.00 N ATOM 0 H LYS A 61 9.298 7.181 -7.104 1.00 0.00 H new ATOM 0 HA LYS A 61 11.097 6.418 -8.908 1.00 0.00 H new ATOM 0 HB2 LYS A 61 11.725 8.074 -6.431 1.00 0.00 H new ATOM 0 HB3 LYS A 61 12.642 8.093 -7.925 1.00 0.00 H new ATOM 0 HG2 LYS A 61 9.691 8.749 -7.931 1.00 0.00 H new ATOM 0 HG3 LYS A 61 10.873 9.962 -7.482 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.080 9.444 -9.678 1.00 0.00 H new ATOM 0 HD3 LYS A 61 10.697 8.465 -10.122 1.00 0.00 H new ATOM 0 HE2 LYS A 61 9.205 10.386 -9.999 1.00 0.00 H new ATOM 0 HE3 LYS A 61 10.469 11.389 -9.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 10.187 11.819 -11.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 11.727 11.164 -11.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 10.502 10.193 -12.041 1.00 0.00 H new ATOM 950 N LEU A 62 12.194 5.399 -5.955 1.00 0.00 N ATOM 951 CA LEU A 62 13.098 4.458 -5.304 1.00 0.00 C ATOM 952 C LEU A 62 12.885 3.043 -5.834 1.00 0.00 C ATOM 953 O LEU A 62 13.825 2.392 -6.290 1.00 0.00 O ATOM 954 CB LEU A 62 12.888 4.484 -3.789 1.00 0.00 C ATOM 955 CG LEU A 62 13.138 5.826 -3.100 1.00 0.00 C ATOM 956 CD1 LEU A 62 12.586 5.809 -1.683 1.00 0.00 C ATOM 957 CD2 LEU A 62 14.624 6.152 -3.092 1.00 0.00 C ATOM 0 H LEU A 62 11.614 5.940 -5.313 1.00 0.00 H new ATOM 0 HA LEU A 62 14.121 4.760 -5.528 1.00 0.00 H new ATOM 0 HB2 LEU A 62 11.864 4.176 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 62 13.544 3.739 -3.338 1.00 0.00 H new ATOM 0 HG LEU A 62 12.619 6.603 -3.661 1.00 0.00 H new ATOM 0 HD11 LEU A 62 12.773 6.772 -1.208 1.00 0.00 H new ATOM 0 HD12 LEU A 62 11.513 5.621 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 62 13.076 5.021 -1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 62 14.784 7.110 -2.598 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.165 5.372 -2.555 1.00 0.00 H new ATOM 0 HD23 LEU A 62 14.990 6.207 -4.117 1.00 0.00 H new ATOM 969 N HIS A 63 11.643 2.574 -5.772 1.00 0.00 N ATOM 970 CA HIS A 63 11.306 1.237 -6.248 1.00 0.00 C ATOM 971 C HIS A 63 11.828 1.018 -7.665 1.00 0.00 C ATOM 972 O HIS A 63 12.400 -0.028 -7.971 1.00 0.00 O ATOM 973 CB HIS A 63 9.792 1.026 -6.211 1.00 0.00 C ATOM 974 CG HIS A 63 9.261 0.734 -4.842 1.00 0.00 C ATOM 975 ND1 HIS A 63 9.754 -0.277 -4.043 1.00 0.00 N ATOM 976 CD2 HIS A 63 8.276 1.328 -4.129 1.00 0.00 C ATOM 977 CE1 HIS A 63 9.094 -0.293 -2.899 1.00 0.00 C ATOM 978 NE2 HIS A 63 8.191 0.671 -2.926 1.00 0.00 N ATOM 0 H HIS A 63 10.853 3.100 -5.397 1.00 0.00 H new ATOM 0 HA HIS A 63 11.782 0.512 -5.588 1.00 0.00 H new ATOM 0 HB2 HIS A 63 9.300 1.917 -6.600 1.00 0.00 H new ATOM 0 HB3 HIS A 63 9.532 0.202 -6.876 1.00 0.00 H new ATOM 0 HD2 HIS A 63 7.670 2.163 -4.447 1.00 0.00 H new ATOM 0 HE1 HIS A 63 9.264 -0.977 -2.081 1.00 0.00 H new ATOM 0 HE2 HIS A 63 7.537 0.892 -2.175 1.00 0.00 H new