USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=19 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 53 LYS NZ :NH3+ 141:sc= -0.0207 (180deg=0) USER MOD Set 1.2: A 57 LYS NZ :NH3+ -151:sc= -0.116 (180deg=-1.18) USER MOD Set 2.1: A 41 CYS SG : rot 54:sc= 0.258 USER MOD Set 2.2: A 46 CYS SG : rot -131:sc= -1.48 USER MOD Set 2.3: A 59 HIS : no HE2:sc= -2.73! C(o=-3.8!,f=-4.6!) USER MOD Set 2.4: A 63 HIS : no HD1:sc= 0.152 K(o=-3.8,f=-5.4) USER MOD Set 3.1: A 27 HIS : no HD1:sc= -12.9! C(o=-13!,f=-17!) USER MOD Set 3.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 4.1: A 10 CYS SG : rot 143:sc= -0.472 USER MOD Set 4.2: A 15 CYS SG : rot -155:sc= -2.27 USER MOD Set 4.3: A 28 HIS : no HE2:sc= -2.41 K(o=-7.2,f=-8.3) USER MOD Set 4.4: A 33 HIS : no HD1:sc= -2.05! X(o=-7.2!,f=-7.6) USER MOD Single : A 8 MET CE :methyl 171:sc= 0 (180deg=-0.0737) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.2) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.116 K(o=-0.12,f=-1.4!) USER MOD Single : A 29 LYS NZ :NH3+ -163:sc= 1.08 (180deg=0.785) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.221 K(o=-0.22,f=-1.8!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN :FLIP amide:sc= -1.4! C(o=-4.3!,f=-1.4!) USER MOD Single : A 54 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.687) USER MOD Single : A 55 HIS : no HD1:sc= -0.0493 X(o=-0.049,f=0) USER MOD Single : A 60 MET CE :methyl 165:sc= -3.61 (180deg=-5.23!) USER MOD Single : A 61 LYS NZ :NH3+ 135:sc= -0.205 (180deg=-0.87) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -22.409 -8.299 -0.794 1.00 0.00 N ATOM 60 CA GLY A 7 -21.767 -7.066 -1.211 1.00 0.00 C ATOM 61 C GLY A 7 -22.457 -6.426 -2.399 1.00 0.00 C ATOM 62 O GLY A 7 -23.081 -7.113 -3.208 1.00 0.00 O ATOM 0 HA2 GLY A 7 -21.760 -6.364 -0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -20.727 -7.270 -1.465 1.00 0.00 H new ATOM 66 N MET A 8 -22.347 -5.106 -2.505 1.00 0.00 N ATOM 67 CA MET A 8 -22.966 -4.373 -3.603 1.00 0.00 C ATOM 68 C MET A 8 -21.923 -3.583 -4.386 1.00 0.00 C ATOM 69 O MET A 8 -21.109 -2.853 -3.820 1.00 0.00 O ATOM 70 CB MET A 8 -24.045 -3.428 -3.070 1.00 0.00 C ATOM 71 CG MET A 8 -25.413 -4.078 -2.940 1.00 0.00 C ATOM 72 SD MET A 8 -26.424 -3.318 -1.655 1.00 0.00 S ATOM 73 CE MET A 8 -26.507 -1.628 -2.244 1.00 0.00 C ATOM 0 H MET A 8 -21.835 -4.522 -1.844 1.00 0.00 H new ATOM 0 HA MET A 8 -23.427 -5.097 -4.275 1.00 0.00 H new ATOM 0 HB2 MET A 8 -23.737 -3.051 -2.095 1.00 0.00 H new ATOM 0 HB3 MET A 8 -24.123 -2.567 -3.734 1.00 0.00 H new ATOM 0 HG2 MET A 8 -25.935 -4.011 -3.895 1.00 0.00 H new ATOM 0 HG3 MET A 8 -25.288 -5.138 -2.719 1.00 0.00 H new ATOM 0 HE1 MET A 8 -27.227 -1.069 -1.646 1.00 0.00 H new ATOM 0 HE2 MET A 8 -25.525 -1.164 -2.157 1.00 0.00 H new ATOM 0 HE3 MET A 8 -26.820 -1.622 -3.288 1.00 0.00 H new ATOM 83 N PRO A 9 -21.945 -3.730 -5.719 1.00 0.00 N ATOM 84 CA PRO A 9 -21.007 -3.037 -6.608 1.00 0.00 C ATOM 85 C PRO A 9 -21.269 -1.537 -6.671 1.00 0.00 C ATOM 86 O PRO A 9 -22.303 -1.057 -6.205 1.00 0.00 O ATOM 87 CB PRO A 9 -21.267 -3.684 -7.970 1.00 0.00 C ATOM 88 CG PRO A 9 -22.669 -4.180 -7.893 1.00 0.00 C ATOM 89 CD PRO A 9 -22.887 -4.584 -6.461 1.00 0.00 C ATOM 0 HA PRO A 9 -19.976 -3.130 -6.266 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -21.146 -2.964 -8.780 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -20.569 -4.499 -8.161 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -23.374 -3.404 -8.191 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -22.822 -5.025 -8.564 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -23.917 -4.413 -6.148 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -22.678 -5.642 -6.306 1.00 0.00 H new ATOM 97 N CYS A 10 -20.327 -0.800 -7.250 1.00 0.00 N ATOM 98 CA CYS A 10 -20.456 0.647 -7.375 1.00 0.00 C ATOM 99 C CYS A 10 -21.335 1.014 -8.567 1.00 0.00 C ATOM 100 O CYS A 10 -21.538 0.206 -9.474 1.00 0.00 O ATOM 101 CB CYS A 10 -19.077 1.291 -7.526 1.00 0.00 C ATOM 102 SG CYS A 10 -19.118 3.105 -7.691 1.00 0.00 S ATOM 0 H CYS A 10 -19.465 -1.181 -7.640 1.00 0.00 H new ATOM 0 HA CYS A 10 -20.929 1.025 -6.468 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -18.469 1.029 -6.660 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -18.584 0.868 -8.401 1.00 0.00 H new ATOM 0 HG CYS A 10 -18.105 3.621 -7.060 1.00 0.00 H new ATOM 107 N ASP A 11 -21.853 2.237 -8.558 1.00 0.00 N ATOM 108 CA ASP A 11 -22.709 2.713 -9.639 1.00 0.00 C ATOM 109 C ASP A 11 -21.951 2.737 -10.962 1.00 0.00 C ATOM 110 O ASP A 11 -22.418 2.201 -11.967 1.00 0.00 O ATOM 111 CB ASP A 11 -23.244 4.109 -9.317 1.00 0.00 C ATOM 112 CG ASP A 11 -24.552 4.066 -8.552 1.00 0.00 C ATOM 113 OD1 ASP A 11 -25.236 3.022 -8.603 1.00 0.00 O ATOM 114 OD2 ASP A 11 -24.892 5.076 -7.902 1.00 0.00 O ATOM 0 H ASP A 11 -21.695 2.917 -7.814 1.00 0.00 H new ATOM 0 HA ASP A 11 -23.548 2.024 -9.735 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -22.502 4.653 -8.732 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -23.387 4.663 -10.245 1.00 0.00 H new ATOM 119 N PHE A 12 -20.779 3.363 -10.955 1.00 0.00 N ATOM 120 CA PHE A 12 -19.956 3.459 -12.156 1.00 0.00 C ATOM 121 C PHE A 12 -19.549 2.073 -12.648 1.00 0.00 C ATOM 122 O PHE A 12 -19.165 1.199 -11.872 1.00 0.00 O ATOM 123 CB PHE A 12 -18.709 4.301 -11.879 1.00 0.00 C ATOM 124 CG PHE A 12 -18.882 5.756 -12.209 1.00 0.00 C ATOM 125 CD1 PHE A 12 -18.802 6.196 -13.521 1.00 0.00 C ATOM 126 CD2 PHE A 12 -19.126 6.683 -11.209 1.00 0.00 C ATOM 127 CE1 PHE A 12 -18.960 7.534 -13.828 1.00 0.00 C ATOM 128 CE2 PHE A 12 -19.285 8.023 -11.510 1.00 0.00 C ATOM 129 CZ PHE A 12 -19.204 8.448 -12.821 1.00 0.00 C ATOM 0 H PHE A 12 -20.377 3.811 -10.132 1.00 0.00 H new ATOM 0 HA PHE A 12 -20.547 3.943 -12.934 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -18.442 4.205 -10.827 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -17.875 3.902 -12.457 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -18.614 5.485 -14.312 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -19.193 6.355 -10.182 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -18.893 7.865 -14.854 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -19.472 8.736 -10.721 1.00 0.00 H new ATOM 0 HZ PHE A 12 -19.331 9.494 -13.059 1.00 0.00 H new ATOM 139 N PRO A 13 -19.636 1.867 -13.971 1.00 0.00 N ATOM 140 CA PRO A 13 -19.282 0.591 -14.598 1.00 0.00 C ATOM 141 C PRO A 13 -17.782 0.321 -14.556 1.00 0.00 C ATOM 142 O PRO A 13 -17.345 -0.748 -14.131 1.00 0.00 O ATOM 143 CB PRO A 13 -19.753 0.763 -16.044 1.00 0.00 C ATOM 144 CG PRO A 13 -19.736 2.235 -16.275 1.00 0.00 C ATOM 145 CD PRO A 13 -20.087 2.865 -14.956 1.00 0.00 C ATOM 0 HA PRO A 13 -19.738 -0.255 -14.084 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -19.093 0.245 -16.740 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -20.752 0.351 -16.187 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -18.755 2.565 -16.616 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -20.453 2.517 -17.046 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -19.581 3.821 -14.820 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -21.157 3.056 -14.874 1.00 0.00 H new ATOM 153 N GLY A 14 -16.996 1.298 -14.998 1.00 0.00 N ATOM 154 CA GLY A 14 -15.553 1.146 -15.001 1.00 0.00 C ATOM 155 C GLY A 14 -14.981 1.013 -13.604 1.00 0.00 C ATOM 156 O GLY A 14 -14.095 0.192 -13.363 1.00 0.00 O ATOM 0 H GLY A 14 -17.333 2.192 -15.354 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -15.285 0.266 -15.585 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -15.101 2.006 -15.495 1.00 0.00 H new ATOM 160 N CYS A 15 -15.485 1.825 -12.680 1.00 0.00 N ATOM 161 CA CYS A 15 -15.018 1.797 -11.300 1.00 0.00 C ATOM 162 C CYS A 15 -14.862 0.361 -10.807 1.00 0.00 C ATOM 163 O CYS A 15 -13.871 0.019 -10.163 1.00 0.00 O ATOM 164 CB CYS A 15 -15.991 2.556 -10.395 1.00 0.00 C ATOM 165 SG CYS A 15 -15.510 2.575 -8.638 1.00 0.00 S ATOM 0 H CYS A 15 -16.217 2.511 -12.863 1.00 0.00 H new ATOM 0 HA CYS A 15 -14.043 2.283 -11.263 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -16.074 3.583 -10.749 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -16.980 2.107 -10.485 1.00 0.00 H new ATOM 0 HG CYS A 15 -16.569 2.733 -7.900 1.00 0.00 H new ATOM 170 N GLY A 16 -15.849 -0.475 -11.115 1.00 0.00 N ATOM 171 CA GLY A 16 -15.803 -1.864 -10.696 1.00 0.00 C ATOM 172 C GLY A 16 -15.439 -2.016 -9.232 1.00 0.00 C ATOM 173 O GLY A 16 -14.521 -2.760 -8.888 1.00 0.00 O ATOM 0 H GLY A 16 -16.680 -0.215 -11.647 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -16.773 -2.327 -10.876 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -15.076 -2.400 -11.306 1.00 0.00 H new ATOM 177 N ARG A 17 -16.160 -1.308 -8.369 1.00 0.00 N ATOM 178 CA ARG A 17 -15.907 -1.366 -6.934 1.00 0.00 C ATOM 179 C ARG A 17 -17.068 -2.033 -6.203 1.00 0.00 C ATOM 180 O ARG A 17 -18.208 -1.997 -6.667 1.00 0.00 O ATOM 181 CB ARG A 17 -15.680 0.041 -6.377 1.00 0.00 C ATOM 182 CG ARG A 17 -14.227 0.484 -6.414 1.00 0.00 C ATOM 183 CD ARG A 17 -13.497 0.108 -5.134 1.00 0.00 C ATOM 184 NE ARG A 17 -13.222 -1.325 -5.061 1.00 0.00 N ATOM 185 CZ ARG A 17 -12.856 -1.947 -3.947 1.00 0.00 C ATOM 186 NH1 ARG A 17 -12.722 -1.266 -2.817 1.00 0.00 N ATOM 187 NH2 ARG A 17 -12.623 -3.254 -3.960 1.00 0.00 N ATOM 0 H ARG A 17 -16.924 -0.688 -8.638 1.00 0.00 H new ATOM 0 HA ARG A 17 -15.009 -1.962 -6.773 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -16.281 0.749 -6.947 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -16.036 0.077 -5.347 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -13.727 0.025 -7.267 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -14.178 1.563 -6.558 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.559 0.660 -5.076 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -14.096 0.406 -4.274 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.316 -1.878 -5.913 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.900 -0.262 -2.803 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.441 -1.746 -1.962 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.725 -3.782 -4.827 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.342 -3.730 -3.103 1.00 0.00 H new ATOM 201 N ILE A 18 -16.770 -2.640 -5.059 1.00 0.00 N ATOM 202 CA ILE A 18 -17.790 -3.314 -4.265 1.00 0.00 C ATOM 203 C ILE A 18 -17.694 -2.916 -2.796 1.00 0.00 C ATOM 204 O ILE A 18 -16.601 -2.720 -2.264 1.00 0.00 O ATOM 205 CB ILE A 18 -17.671 -4.845 -4.378 1.00 0.00 C ATOM 206 CG1 ILE A 18 -18.008 -5.301 -5.799 1.00 0.00 C ATOM 207 CG2 ILE A 18 -18.583 -5.524 -3.368 1.00 0.00 C ATOM 208 CD1 ILE A 18 -19.444 -5.748 -5.965 1.00 0.00 C ATOM 0 H ILE A 18 -15.831 -2.679 -4.662 1.00 0.00 H new ATOM 0 HA ILE A 18 -18.756 -3.002 -4.662 1.00 0.00 H new ATOM 0 HB ILE A 18 -16.642 -5.131 -4.159 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -17.808 -4.483 -6.491 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -17.346 -6.122 -6.075 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -18.487 -6.606 -3.461 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -18.300 -5.220 -2.360 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -19.616 -5.234 -3.558 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -19.612 -6.057 -6.997 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -19.644 -6.586 -5.298 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -20.113 -4.923 -5.720 1.00 0.00 H new ATOM 220 N PHE A 19 -18.847 -2.798 -2.144 1.00 0.00 N ATOM 221 CA PHE A 19 -18.894 -2.424 -0.736 1.00 0.00 C ATOM 222 C PHE A 19 -19.944 -3.242 0.010 1.00 0.00 C ATOM 223 O PHE A 19 -20.913 -3.715 -0.583 1.00 0.00 O ATOM 224 CB PHE A 19 -19.198 -0.931 -0.593 1.00 0.00 C ATOM 225 CG PHE A 19 -18.319 -0.056 -1.440 1.00 0.00 C ATOM 226 CD1 PHE A 19 -17.092 0.380 -0.967 1.00 0.00 C ATOM 227 CD2 PHE A 19 -18.720 0.331 -2.709 1.00 0.00 C ATOM 228 CE1 PHE A 19 -16.280 1.185 -1.744 1.00 0.00 C ATOM 229 CE2 PHE A 19 -17.912 1.135 -3.490 1.00 0.00 C ATOM 230 CZ PHE A 19 -16.692 1.564 -3.007 1.00 0.00 C ATOM 0 H PHE A 19 -19.761 -2.956 -2.569 1.00 0.00 H new ATOM 0 HA PHE A 19 -17.918 -2.633 -0.298 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -20.240 -0.753 -0.860 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -19.084 -0.644 0.452 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -16.766 0.088 0.020 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -19.674 0.001 -3.092 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.325 1.517 -1.364 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -18.235 1.428 -4.478 1.00 0.00 H new ATOM 0 HZ PHE A 19 -16.061 2.195 -3.615 1.00 0.00 H new ATOM 240 N SER A 20 -19.742 -3.406 1.313 1.00 0.00 N ATOM 241 CA SER A 20 -20.668 -4.170 2.140 1.00 0.00 C ATOM 242 C SER A 20 -21.934 -3.367 2.423 1.00 0.00 C ATOM 243 O SER A 20 -23.016 -3.705 1.946 1.00 0.00 O ATOM 244 CB SER A 20 -19.999 -4.570 3.456 1.00 0.00 C ATOM 245 OG SER A 20 -18.915 -5.454 3.229 1.00 0.00 O ATOM 0 H SER A 20 -18.945 -3.020 1.819 1.00 0.00 H new ATOM 0 HA SER A 20 -20.945 -5.071 1.593 1.00 0.00 H new ATOM 0 HB2 SER A 20 -19.643 -3.678 3.972 1.00 0.00 H new ATOM 0 HB3 SER A 20 -20.730 -5.046 4.109 1.00 0.00 H new ATOM 0 HG SER A 20 -18.503 -5.693 4.085 1.00 0.00 H new ATOM 251 N ASN A 21 -21.789 -2.302 3.204 1.00 0.00 N ATOM 252 CA ASN A 21 -22.920 -1.449 3.553 1.00 0.00 C ATOM 253 C ASN A 21 -23.140 -0.377 2.491 1.00 0.00 C ATOM 254 O ASN A 21 -22.308 -0.186 1.604 1.00 0.00 O ATOM 255 CB ASN A 21 -22.689 -0.793 4.916 1.00 0.00 C ATOM 256 CG ASN A 21 -23.987 -0.517 5.651 1.00 0.00 C ATOM 257 OD1 ASN A 21 -24.382 0.636 5.823 1.00 0.00 O ATOM 258 ND2 ASN A 21 -24.656 -1.578 6.089 1.00 0.00 N ATOM 0 H ASN A 21 -20.899 -2.009 3.608 1.00 0.00 H new ATOM 0 HA ASN A 21 -23.812 -2.073 3.604 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -22.060 -1.441 5.526 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -22.146 0.142 4.779 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -25.535 -1.455 6.591 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -24.290 -2.516 5.923 1.00 0.00 H new ATOM 265 N ARG A 22 -24.267 0.321 2.587 1.00 0.00 N ATOM 266 CA ARG A 22 -24.598 1.374 1.634 1.00 0.00 C ATOM 267 C ARG A 22 -23.762 2.624 1.894 1.00 0.00 C ATOM 268 O ARG A 22 -23.243 3.239 0.963 1.00 0.00 O ATOM 269 CB ARG A 22 -26.087 1.716 1.716 1.00 0.00 C ATOM 270 CG ARG A 22 -26.629 2.382 0.462 1.00 0.00 C ATOM 271 CD ARG A 22 -28.128 2.172 0.324 1.00 0.00 C ATOM 272 NE ARG A 22 -28.875 2.846 1.383 1.00 0.00 N ATOM 273 CZ ARG A 22 -30.127 2.543 1.707 1.00 0.00 C ATOM 274 NH1 ARG A 22 -30.769 1.581 1.058 1.00 0.00 N ATOM 275 NH2 ARG A 22 -30.739 3.202 2.683 1.00 0.00 N ATOM 0 H ARG A 22 -24.966 0.176 3.315 1.00 0.00 H new ATOM 0 HA ARG A 22 -24.372 1.008 0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -26.651 0.803 1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -26.253 2.375 2.568 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -26.411 3.450 0.493 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -26.122 1.978 -0.414 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -28.458 2.544 -0.646 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -28.348 1.105 0.348 1.00 0.00 H new ATOM 0 HE ARG A 22 -28.410 3.590 1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -30.301 1.072 0.308 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -31.730 1.350 1.309 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -30.248 3.942 3.185 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -31.700 2.969 2.931 1.00 0.00 H new ATOM 289 N GLN A 23 -23.639 2.994 3.165 1.00 0.00 N ATOM 290 CA GLN A 23 -22.868 4.171 3.546 1.00 0.00 C ATOM 291 C GLN A 23 -21.549 4.229 2.782 1.00 0.00 C ATOM 292 O GLN A 23 -21.184 5.268 2.232 1.00 0.00 O ATOM 293 CB GLN A 23 -22.599 4.165 5.052 1.00 0.00 C ATOM 294 CG GLN A 23 -22.255 5.535 5.614 1.00 0.00 C ATOM 295 CD GLN A 23 -22.159 5.538 7.127 1.00 0.00 C ATOM 296 OE1 GLN A 23 -21.960 4.494 7.750 1.00 0.00 O ATOM 297 NE2 GLN A 23 -22.299 6.714 7.727 1.00 0.00 N ATOM 0 H GLN A 23 -24.063 2.496 3.947 1.00 0.00 H new ATOM 0 HA GLN A 23 -23.453 5.055 3.292 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -23.478 3.780 5.568 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -21.779 3.478 5.264 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -21.307 5.868 5.193 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -23.013 6.253 5.300 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -22.463 7.554 7.172 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -22.243 6.778 8.743 1.00 0.00 H new ATOM 306 N TYR A 24 -20.838 3.107 2.753 1.00 0.00 N ATOM 307 CA TYR A 24 -19.558 3.030 2.060 1.00 0.00 C ATOM 308 C TYR A 24 -19.727 3.319 0.571 1.00 0.00 C ATOM 309 O TYR A 24 -18.930 4.043 -0.028 1.00 0.00 O ATOM 310 CB TYR A 24 -18.930 1.649 2.254 1.00 0.00 C ATOM 311 CG TYR A 24 -18.314 1.452 3.621 1.00 0.00 C ATOM 312 CD1 TYR A 24 -17.202 2.185 4.016 1.00 0.00 C ATOM 313 CD2 TYR A 24 -18.843 0.531 4.517 1.00 0.00 C ATOM 314 CE1 TYR A 24 -16.635 2.007 5.263 1.00 0.00 C ATOM 315 CE2 TYR A 24 -18.284 0.347 5.766 1.00 0.00 C ATOM 316 CZ TYR A 24 -17.180 1.088 6.135 1.00 0.00 C ATOM 317 OH TYR A 24 -16.619 0.907 7.378 1.00 0.00 O ATOM 0 H TYR A 24 -21.127 2.238 3.202 1.00 0.00 H new ATOM 0 HA TYR A 24 -18.897 3.785 2.487 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -19.692 0.887 2.095 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -18.164 1.497 1.494 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -16.773 2.907 3.336 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -19.707 -0.051 4.231 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -15.770 2.584 5.553 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -18.708 -0.373 6.450 1.00 0.00 H new ATOM 0 HH TYR A 24 -17.123 0.225 7.868 1.00 0.00 H new ATOM 327 N LEU A 25 -20.771 2.749 -0.020 1.00 0.00 N ATOM 328 CA LEU A 25 -21.048 2.944 -1.440 1.00 0.00 C ATOM 329 C LEU A 25 -21.205 4.426 -1.764 1.00 0.00 C ATOM 330 O LEU A 25 -20.425 4.990 -2.530 1.00 0.00 O ATOM 331 CB LEU A 25 -22.313 2.185 -1.842 1.00 0.00 C ATOM 332 CG LEU A 25 -22.793 2.395 -3.279 1.00 0.00 C ATOM 333 CD1 LEU A 25 -21.754 1.890 -4.268 1.00 0.00 C ATOM 334 CD2 LEU A 25 -24.127 1.698 -3.502 1.00 0.00 C ATOM 0 H LEU A 25 -21.440 2.148 0.461 1.00 0.00 H new ATOM 0 HA LEU A 25 -20.203 2.554 -2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -22.137 1.120 -1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -23.117 2.475 -1.165 1.00 0.00 H new ATOM 0 HG LEU A 25 -22.932 3.464 -3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -22.113 2.048 -5.285 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -20.820 2.434 -4.124 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -21.583 0.826 -4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -24.454 1.858 -4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -24.014 0.629 -3.319 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -24.870 2.107 -2.817 1.00 0.00 H new ATOM 346 N ASN A 26 -22.219 5.051 -1.175 1.00 0.00 N ATOM 347 CA ASN A 26 -22.478 6.469 -1.400 1.00 0.00 C ATOM 348 C ASN A 26 -21.263 7.311 -1.022 1.00 0.00 C ATOM 349 O ASN A 26 -20.762 8.094 -1.829 1.00 0.00 O ATOM 350 CB ASN A 26 -23.697 6.921 -0.593 1.00 0.00 C ATOM 351 CG ASN A 26 -24.369 8.140 -1.194 1.00 0.00 C ATOM 352 OD1 ASN A 26 -24.355 8.334 -2.410 1.00 0.00 O ATOM 353 ND2 ASN A 26 -24.963 8.968 -0.343 1.00 0.00 N ATOM 0 H ASN A 26 -22.875 4.598 -0.538 1.00 0.00 H new ATOM 0 HA ASN A 26 -22.680 6.611 -2.462 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -24.416 6.104 -0.538 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -23.390 7.145 0.429 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -25.433 9.805 -0.689 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -24.950 8.767 0.657 1.00 0.00 H new ATOM 360 N HIS A 27 -20.795 7.144 0.211 1.00 0.00 N ATOM 361 CA HIS A 27 -19.638 7.887 0.696 1.00 0.00 C ATOM 362 C HIS A 27 -18.477 7.790 -0.289 1.00 0.00 C ATOM 363 O HIS A 27 -17.774 8.770 -0.536 1.00 0.00 O ATOM 364 CB HIS A 27 -19.205 7.362 2.065 1.00 0.00 C ATOM 365 CG HIS A 27 -18.383 8.339 2.849 1.00 0.00 C ATOM 366 ND1 HIS A 27 -18.922 9.198 3.782 1.00 0.00 N ATOM 367 CD2 HIS A 27 -17.053 8.588 2.835 1.00 0.00 C ATOM 368 CE1 HIS A 27 -17.960 9.935 4.307 1.00 0.00 C ATOM 369 NE2 HIS A 27 -16.815 9.584 3.750 1.00 0.00 N ATOM 0 H HIS A 27 -21.199 6.501 0.892 1.00 0.00 H new ATOM 0 HA HIS A 27 -19.924 8.934 0.791 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -20.092 7.101 2.642 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -18.632 6.445 1.929 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -16.316 8.095 2.219 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -18.088 10.695 5.063 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -15.903 9.987 3.964 1.00 0.00 H new ATOM 377 N HIS A 28 -18.281 6.600 -0.849 1.00 0.00 N ATOM 378 CA HIS A 28 -17.205 6.374 -1.808 1.00 0.00 C ATOM 379 C HIS A 28 -17.427 7.191 -3.077 1.00 0.00 C ATOM 380 O HIS A 28 -16.516 7.857 -3.568 1.00 0.00 O ATOM 381 CB HIS A 28 -17.105 4.888 -2.154 1.00 0.00 C ATOM 382 CG HIS A 28 -16.578 4.629 -3.532 1.00 0.00 C ATOM 383 ND1 HIS A 28 -15.240 4.440 -3.803 1.00 0.00 N ATOM 384 CD2 HIS A 28 -17.220 4.525 -4.719 1.00 0.00 C ATOM 385 CE1 HIS A 28 -15.080 4.233 -5.098 1.00 0.00 C ATOM 386 NE2 HIS A 28 -16.266 4.279 -5.677 1.00 0.00 N ATOM 0 H HIS A 28 -18.853 5.778 -0.655 1.00 0.00 H new ATOM 0 HA HIS A 28 -16.270 6.696 -1.350 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -16.457 4.397 -1.428 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -18.091 4.434 -2.060 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -14.490 4.457 -3.112 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -18.283 4.618 -4.883 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.139 4.056 -5.598 1.00 0.00 H new ATOM 394 N LYS A 29 -18.645 7.134 -3.605 1.00 0.00 N ATOM 395 CA LYS A 29 -18.989 7.868 -4.817 1.00 0.00 C ATOM 396 C LYS A 29 -19.051 9.368 -4.546 1.00 0.00 C ATOM 397 O LYS A 29 -19.289 10.164 -5.454 1.00 0.00 O ATOM 398 CB LYS A 29 -20.332 7.383 -5.368 1.00 0.00 C ATOM 399 CG LYS A 29 -20.394 5.880 -5.583 1.00 0.00 C ATOM 400 CD LYS A 29 -21.789 5.432 -5.985 1.00 0.00 C ATOM 401 CE LYS A 29 -22.805 5.724 -4.892 1.00 0.00 C ATOM 402 NZ LYS A 29 -24.135 5.125 -5.195 1.00 0.00 N ATOM 0 H LYS A 29 -19.411 6.587 -3.212 1.00 0.00 H new ATOM 0 HA LYS A 29 -18.211 7.682 -5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -21.125 7.676 -4.680 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.530 7.886 -6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -19.681 5.592 -6.356 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.096 5.368 -4.668 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -22.085 5.940 -6.903 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -21.781 4.363 -6.200 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -22.439 5.334 -3.942 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -22.911 6.802 -4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -24.861 5.571 -4.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -24.366 5.281 -6.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -24.108 4.104 -5.001 1.00 0.00 H new ATOM 416 N LYS A 30 -18.834 9.747 -3.291 1.00 0.00 N ATOM 417 CA LYS A 30 -18.862 11.151 -2.900 1.00 0.00 C ATOM 418 C LYS A 30 -17.501 11.597 -2.375 1.00 0.00 C ATOM 419 O LYS A 30 -17.165 12.780 -2.420 1.00 0.00 O ATOM 420 CB LYS A 30 -19.934 11.383 -1.832 1.00 0.00 C ATOM 421 CG LYS A 30 -20.537 12.776 -1.868 1.00 0.00 C ATOM 422 CD LYS A 30 -21.192 13.135 -0.545 1.00 0.00 C ATOM 423 CE LYS A 30 -20.155 13.380 0.541 1.00 0.00 C ATOM 424 NZ LYS A 30 -20.777 13.876 1.800 1.00 0.00 N ATOM 0 H LYS A 30 -18.637 9.101 -2.527 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.103 11.743 -3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -20.729 10.649 -1.962 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -19.498 11.210 -0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -19.759 13.504 -2.099 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -21.275 12.833 -2.668 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -21.806 14.027 -0.672 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -21.859 12.330 -0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -19.615 12.455 0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -19.423 14.106 0.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.038 14.031 2.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -21.271 14.772 1.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -21.457 13.172 2.152 1.00 0.00 H new ATOM 438 N TYR A 31 -16.722 10.642 -1.879 1.00 0.00 N ATOM 439 CA TYR A 31 -15.398 10.937 -1.345 1.00 0.00 C ATOM 440 C TYR A 31 -14.310 10.546 -2.340 1.00 0.00 C ATOM 441 O TYR A 31 -13.342 11.280 -2.536 1.00 0.00 O ATOM 442 CB TYR A 31 -15.183 10.200 -0.021 1.00 0.00 C ATOM 443 CG TYR A 31 -15.708 10.951 1.182 1.00 0.00 C ATOM 444 CD1 TYR A 31 -17.065 11.208 1.328 1.00 0.00 C ATOM 445 CD2 TYR A 31 -14.845 11.403 2.173 1.00 0.00 C ATOM 446 CE1 TYR A 31 -17.548 11.894 2.425 1.00 0.00 C ATOM 447 CE2 TYR A 31 -15.320 12.088 3.275 1.00 0.00 C ATOM 448 CZ TYR A 31 -16.672 12.332 3.396 1.00 0.00 C ATOM 449 OH TYR A 31 -17.149 13.014 4.491 1.00 0.00 O ATOM 0 H TYR A 31 -16.985 9.657 -1.836 1.00 0.00 H new ATOM 0 HA TYR A 31 -15.336 12.011 -1.170 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -15.671 9.227 -0.073 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -14.117 10.015 0.113 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -17.754 10.865 0.571 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -13.785 11.216 2.080 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -18.606 12.086 2.522 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -14.636 12.431 4.038 1.00 0.00 H new ATOM 0 HH TYR A 31 -16.402 13.251 5.080 1.00 0.00 H new ATOM 459 N GLN A 32 -14.478 9.386 -2.965 1.00 0.00 N ATOM 460 CA GLN A 32 -13.510 8.897 -3.940 1.00 0.00 C ATOM 461 C GLN A 32 -13.820 9.437 -5.332 1.00 0.00 C ATOM 462 O GLN A 32 -12.915 9.802 -6.083 1.00 0.00 O ATOM 463 CB GLN A 32 -13.506 7.367 -3.963 1.00 0.00 C ATOM 464 CG GLN A 32 -12.513 6.747 -2.993 1.00 0.00 C ATOM 465 CD GLN A 32 -12.001 5.400 -3.463 1.00 0.00 C ATOM 466 OE1 GLN A 32 -11.931 5.134 -4.663 1.00 0.00 O ATOM 467 NE2 GLN A 32 -11.640 4.541 -2.517 1.00 0.00 N ATOM 0 H GLN A 32 -15.275 8.767 -2.814 1.00 0.00 H new ATOM 0 HA GLN A 32 -12.523 9.252 -3.644 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -14.507 7.006 -3.726 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -13.275 7.028 -4.973 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -11.670 7.425 -2.859 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -12.987 6.631 -2.018 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.715 4.804 -1.534 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -11.288 3.619 -2.773 1.00 0.00 H new ATOM 476 N HIS A 33 -15.104 9.485 -5.671 1.00 0.00 N ATOM 477 CA HIS A 33 -15.534 9.981 -6.974 1.00 0.00 C ATOM 478 C HIS A 33 -15.616 11.504 -6.975 1.00 0.00 C ATOM 479 O HIS A 33 -16.253 12.100 -7.844 1.00 0.00 O ATOM 480 CB HIS A 33 -16.891 9.385 -7.348 1.00 0.00 C ATOM 481 CG HIS A 33 -16.805 7.991 -7.890 1.00 0.00 C ATOM 482 ND1 HIS A 33 -15.708 7.518 -8.578 1.00 0.00 N ATOM 483 CD2 HIS A 33 -17.687 6.966 -7.840 1.00 0.00 C ATOM 484 CE1 HIS A 33 -15.920 6.262 -8.930 1.00 0.00 C ATOM 485 NE2 HIS A 33 -17.114 5.903 -8.493 1.00 0.00 N ATOM 0 H HIS A 33 -15.865 9.186 -5.062 1.00 0.00 H new ATOM 0 HA HIS A 33 -14.795 9.674 -7.714 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.533 9.384 -6.467 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -17.368 10.026 -8.090 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -18.661 6.981 -7.373 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -15.234 5.636 -9.481 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -17.541 4.985 -8.620 1.00 0.00 H new ATOM 579 N PHE A 39 -3.268 13.230 -2.586 1.00 0.00 N ATOM 580 CA PHE A 39 -3.001 12.454 -3.791 1.00 0.00 C ATOM 581 C PHE A 39 -3.312 10.977 -3.566 1.00 0.00 C ATOM 582 O PHE A 39 -2.824 10.367 -2.615 1.00 0.00 O ATOM 583 CB PHE A 39 -1.542 12.621 -4.218 1.00 0.00 C ATOM 584 CG PHE A 39 -1.196 14.021 -4.639 1.00 0.00 C ATOM 585 CD1 PHE A 39 -0.743 14.945 -3.712 1.00 0.00 C ATOM 586 CD2 PHE A 39 -1.324 14.412 -5.962 1.00 0.00 C ATOM 587 CE1 PHE A 39 -0.426 16.234 -4.097 1.00 0.00 C ATOM 588 CE2 PHE A 39 -1.008 15.699 -6.353 1.00 0.00 C ATOM 589 CZ PHE A 39 -0.557 16.611 -5.419 1.00 0.00 C ATOM 0 HA PHE A 39 -3.649 12.827 -4.585 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -0.894 12.328 -3.392 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.333 11.940 -5.043 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.636 14.655 -2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.675 13.702 -6.696 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -0.076 16.946 -3.364 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.113 15.991 -7.387 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.307 17.617 -5.722 1.00 0.00 H new ATOM 599 N SER A 40 -4.127 10.409 -4.449 1.00 0.00 N ATOM 600 CA SER A 40 -4.507 9.005 -4.345 1.00 0.00 C ATOM 601 C SER A 40 -3.626 8.137 -5.238 1.00 0.00 C ATOM 602 O SER A 40 -3.097 8.601 -6.249 1.00 0.00 O ATOM 603 CB SER A 40 -5.977 8.823 -4.728 1.00 0.00 C ATOM 604 OG SER A 40 -6.154 8.918 -6.131 1.00 0.00 O ATOM 0 H SER A 40 -4.537 10.899 -5.244 1.00 0.00 H new ATOM 0 HA SER A 40 -4.367 8.692 -3.310 1.00 0.00 H new ATOM 0 HB2 SER A 40 -6.330 7.853 -4.379 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.582 9.580 -4.230 1.00 0.00 H new ATOM 0 HG SER A 40 -7.101 8.797 -6.350 1.00 0.00 H new ATOM 610 N CYS A 41 -3.473 6.873 -4.857 1.00 0.00 N ATOM 611 CA CYS A 41 -2.656 5.938 -5.621 1.00 0.00 C ATOM 612 C CYS A 41 -3.392 5.470 -6.873 1.00 0.00 C ATOM 613 O CYS A 41 -4.568 5.110 -6.834 1.00 0.00 O ATOM 614 CB CYS A 41 -2.280 4.732 -4.756 1.00 0.00 C ATOM 615 SG CYS A 41 -0.942 3.709 -5.449 1.00 0.00 S ATOM 0 H CYS A 41 -3.904 6.473 -4.024 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.747 6.455 -5.927 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.979 5.085 -3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.164 4.109 -4.616 1.00 0.00 H new ATOM 0 HG CYS A 41 0.090 4.458 -5.703 1.00 0.00 H new ATOM 620 N PRO A 42 -2.683 5.474 -8.012 1.00 0.00 N ATOM 621 CA PRO A 42 -3.248 5.053 -9.297 1.00 0.00 C ATOM 622 C PRO A 42 -3.509 3.551 -9.351 1.00 0.00 C ATOM 623 O PRO A 42 -4.085 3.047 -10.315 1.00 0.00 O ATOM 624 CB PRO A 42 -2.165 5.443 -10.306 1.00 0.00 C ATOM 625 CG PRO A 42 -0.899 5.449 -9.520 1.00 0.00 C ATOM 626 CD PRO A 42 -1.276 5.891 -8.133 1.00 0.00 C ATOM 0 HA PRO A 42 -4.215 5.517 -9.488 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.116 4.731 -11.130 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.365 6.422 -10.742 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.445 4.458 -9.504 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.169 6.128 -9.961 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.650 5.418 -7.376 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.164 6.968 -8.010 1.00 0.00 H new ATOM 634 N GLU A 43 -3.083 2.843 -8.310 1.00 0.00 N ATOM 635 CA GLU A 43 -3.272 1.399 -8.240 1.00 0.00 C ATOM 636 C GLU A 43 -4.637 1.056 -7.651 1.00 0.00 C ATOM 637 O GLU A 43 -5.018 1.534 -6.582 1.00 0.00 O ATOM 638 CB GLU A 43 -2.166 0.758 -7.399 1.00 0.00 C ATOM 639 CG GLU A 43 -0.789 0.842 -8.037 1.00 0.00 C ATOM 640 CD GLU A 43 -0.565 -0.231 -9.085 1.00 0.00 C ATOM 641 OE1 GLU A 43 -0.977 -1.386 -8.847 1.00 0.00 O ATOM 642 OE2 GLU A 43 0.022 0.083 -10.141 1.00 0.00 O ATOM 0 H GLU A 43 -2.605 3.246 -7.504 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.224 1.003 -9.254 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.135 1.244 -6.424 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.414 -0.289 -7.226 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.664 1.823 -8.495 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.028 0.752 -7.262 1.00 0.00 H new ATOM 649 N PRO A 44 -5.393 0.209 -8.365 1.00 0.00 N ATOM 650 CA PRO A 44 -6.728 -0.216 -7.934 1.00 0.00 C ATOM 651 C PRO A 44 -6.678 -1.133 -6.716 1.00 0.00 C ATOM 652 O PRO A 44 -7.370 -0.901 -5.725 1.00 0.00 O ATOM 653 CB PRO A 44 -7.269 -0.972 -9.150 1.00 0.00 C ATOM 654 CG PRO A 44 -6.056 -1.448 -9.871 1.00 0.00 C ATOM 655 CD PRO A 44 -5.003 -0.398 -9.649 1.00 0.00 C ATOM 0 HA PRO A 44 -7.347 0.628 -7.630 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -7.903 -1.806 -8.848 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -7.876 -0.323 -9.782 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.729 -2.415 -9.489 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -6.260 -1.578 -10.934 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.005 -0.833 -9.601 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -4.992 0.337 -10.454 1.00 0.00 H new ATOM 663 N ALA A 45 -5.856 -2.174 -6.797 1.00 0.00 N ATOM 664 CA ALA A 45 -5.715 -3.123 -5.701 1.00 0.00 C ATOM 665 C ALA A 45 -5.261 -2.423 -4.424 1.00 0.00 C ATOM 666 O ALA A 45 -5.748 -2.723 -3.333 1.00 0.00 O ATOM 667 CB ALA A 45 -4.735 -4.224 -6.078 1.00 0.00 C ATOM 0 H ALA A 45 -5.277 -2.381 -7.611 1.00 0.00 H new ATOM 0 HA ALA A 45 -6.691 -3.570 -5.513 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.640 -4.926 -5.249 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -5.101 -4.751 -6.959 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.761 -3.785 -6.296 1.00 0.00 H new ATOM 673 N CYS A 46 -4.326 -1.491 -4.566 1.00 0.00 N ATOM 674 CA CYS A 46 -3.805 -0.749 -3.424 1.00 0.00 C ATOM 675 C CYS A 46 -4.771 0.357 -3.008 1.00 0.00 C ATOM 676 O CYS A 46 -5.203 0.419 -1.858 1.00 0.00 O ATOM 677 CB CYS A 46 -2.439 -0.148 -3.760 1.00 0.00 C ATOM 678 SG CYS A 46 -1.991 1.296 -2.743 1.00 0.00 S ATOM 0 H CYS A 46 -3.913 -1.231 -5.462 1.00 0.00 H new ATOM 0 HA CYS A 46 -3.694 -1.443 -2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.676 -0.916 -3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.431 0.144 -4.810 1.00 0.00 H new ATOM 0 HG CYS A 46 -1.590 2.263 -3.514 1.00 0.00 H new ATOM 683 N GLY A 47 -5.105 1.230 -3.954 1.00 0.00 N ATOM 684 CA GLY A 47 -6.017 2.322 -3.667 1.00 0.00 C ATOM 685 C GLY A 47 -5.792 2.919 -2.292 1.00 0.00 C ATOM 686 O GLY A 47 -6.610 2.744 -1.388 1.00 0.00 O ATOM 0 H GLY A 47 -4.760 1.200 -4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.897 3.100 -4.421 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.044 1.963 -3.740 1.00 0.00 H new ATOM 690 N LYS A 48 -4.678 3.626 -2.131 1.00 0.00 N ATOM 691 CA LYS A 48 -4.346 4.252 -0.856 1.00 0.00 C ATOM 692 C LYS A 48 -3.932 5.706 -1.055 1.00 0.00 C ATOM 693 O LYS A 48 -3.011 6.001 -1.817 1.00 0.00 O ATOM 694 CB LYS A 48 -3.220 3.480 -0.164 1.00 0.00 C ATOM 695 CG LYS A 48 -3.713 2.355 0.729 1.00 0.00 C ATOM 696 CD LYS A 48 -2.610 1.842 1.640 1.00 0.00 C ATOM 697 CE LYS A 48 -1.811 0.731 0.975 1.00 0.00 C ATOM 698 NZ LYS A 48 -0.559 0.426 1.722 1.00 0.00 N ATOM 0 H LYS A 48 -3.990 3.780 -2.868 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.235 4.229 -0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.555 3.066 -0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.629 4.174 0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.550 2.708 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.087 1.537 0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.944 2.663 1.905 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.045 1.473 2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.424 -0.168 0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.563 1.022 -0.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.043 -0.336 1.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.037 1.277 1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.796 0.123 2.688 1.00 0.00 H new ATOM 712 N SER A 49 -4.618 6.612 -0.365 1.00 0.00 N ATOM 713 CA SER A 49 -4.323 8.036 -0.468 1.00 0.00 C ATOM 714 C SER A 49 -3.319 8.461 0.600 1.00 0.00 C ATOM 715 O SER A 49 -3.001 7.695 1.509 1.00 0.00 O ATOM 716 CB SER A 49 -5.607 8.856 -0.332 1.00 0.00 C ATOM 717 OG SER A 49 -6.211 8.651 0.934 1.00 0.00 O ATOM 0 H SER A 49 -5.382 6.385 0.271 1.00 0.00 H new ATOM 0 HA SER A 49 -3.885 8.221 -1.449 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.382 9.914 -0.464 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.305 8.578 -1.121 1.00 0.00 H new ATOM 0 HG SER A 49 -7.029 9.187 0.997 1.00 0.00 H new ATOM 723 N PHE A 50 -2.823 9.688 0.481 1.00 0.00 N ATOM 724 CA PHE A 50 -1.854 10.217 1.434 1.00 0.00 C ATOM 725 C PHE A 50 -1.889 11.742 1.456 1.00 0.00 C ATOM 726 O PHE A 50 -1.688 12.393 0.431 1.00 0.00 O ATOM 727 CB PHE A 50 -0.446 9.733 1.083 1.00 0.00 C ATOM 728 CG PHE A 50 -0.307 8.237 1.088 1.00 0.00 C ATOM 729 CD1 PHE A 50 -0.837 7.476 0.059 1.00 0.00 C ATOM 730 CD2 PHE A 50 0.353 7.593 2.122 1.00 0.00 C ATOM 731 CE1 PHE A 50 -0.711 6.099 0.061 1.00 0.00 C ATOM 732 CE2 PHE A 50 0.482 6.217 2.129 1.00 0.00 C ATOM 733 CZ PHE A 50 -0.052 5.469 1.098 1.00 0.00 C ATOM 0 H PHE A 50 -3.076 10.335 -0.266 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.120 9.851 2.426 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -0.176 10.112 0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.263 10.158 1.793 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -1.354 7.964 -0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.771 8.173 2.932 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -1.128 5.517 -0.748 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.000 5.727 2.940 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.046 4.393 1.103 1.00 0.00 H new ATOM 743 N ASN A 51 -2.147 12.306 2.632 1.00 0.00 N ATOM 744 CA ASN A 51 -2.210 13.754 2.788 1.00 0.00 C ATOM 745 C ASN A 51 -0.949 14.416 2.239 1.00 0.00 C ATOM 746 O ASN A 51 -1.018 15.448 1.571 1.00 0.00 O ATOM 747 CB ASN A 51 -2.391 14.122 4.262 1.00 0.00 C ATOM 748 CG ASN A 51 -1.767 13.101 5.193 1.00 0.00 C ATOM 749 OD1 ASN A 51 -2.451 11.979 5.386 1.00 0.00 O flip ATOM 750 ND2 ASN A 51 -0.682 13.319 5.733 1.00 0.00 N flip ATOM 0 H ASN A 51 -2.316 11.782 3.491 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.067 14.118 2.221 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.945 15.099 4.447 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -3.455 14.210 4.484 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.191 14.195 5.556 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -0.274 12.623 6.357 1.00 0.00 H new ATOM 757 N PHE A 52 0.200 13.814 2.523 1.00 0.00 N ATOM 758 CA PHE A 52 1.477 14.344 2.059 1.00 0.00 C ATOM 759 C PHE A 52 1.892 13.688 0.745 1.00 0.00 C ATOM 760 O PHE A 52 1.902 12.463 0.625 1.00 0.00 O ATOM 761 CB PHE A 52 2.560 14.124 3.117 1.00 0.00 C ATOM 762 CG PHE A 52 2.241 13.017 4.080 1.00 0.00 C ATOM 763 CD1 PHE A 52 2.028 11.725 3.625 1.00 0.00 C ATOM 764 CD2 PHE A 52 2.156 13.267 5.440 1.00 0.00 C ATOM 765 CE1 PHE A 52 1.734 10.705 4.510 1.00 0.00 C ATOM 766 CE2 PHE A 52 1.862 12.251 6.329 1.00 0.00 C ATOM 767 CZ PHE A 52 1.652 10.968 5.863 1.00 0.00 C ATOM 0 H PHE A 52 0.274 12.958 3.073 1.00 0.00 H new ATOM 0 HA PHE A 52 1.358 15.414 1.889 1.00 0.00 H new ATOM 0 HB2 PHE A 52 3.503 13.901 2.619 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.705 15.049 3.675 1.00 0.00 H new ATOM 0 HD1 PHE A 52 2.092 11.513 2.568 1.00 0.00 H new ATOM 0 HD2 PHE A 52 2.322 14.268 5.810 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.568 9.703 4.143 1.00 0.00 H new ATOM 0 HE2 PHE A 52 1.797 12.460 7.387 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.424 10.172 6.556 1.00 0.00 H new ATOM 777 N LYS A 53 2.235 14.513 -0.239 1.00 0.00 N ATOM 778 CA LYS A 53 2.653 14.015 -1.544 1.00 0.00 C ATOM 779 C LYS A 53 4.070 13.455 -1.485 1.00 0.00 C ATOM 780 O LYS A 53 4.345 12.376 -2.011 1.00 0.00 O ATOM 781 CB LYS A 53 2.578 15.133 -2.586 1.00 0.00 C ATOM 782 CG LYS A 53 3.187 14.758 -3.926 1.00 0.00 C ATOM 783 CD LYS A 53 2.332 13.739 -4.661 1.00 0.00 C ATOM 784 CE LYS A 53 2.582 13.780 -6.161 1.00 0.00 C ATOM 785 NZ LYS A 53 3.682 12.862 -6.566 1.00 0.00 N ATOM 0 H LYS A 53 2.232 15.530 -0.157 1.00 0.00 H new ATOM 0 HA LYS A 53 1.976 13.211 -1.832 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.534 15.409 -2.735 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.089 16.014 -2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.297 15.652 -4.540 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.187 14.352 -3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.548 12.740 -4.282 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.278 13.935 -4.461 1.00 0.00 H new ATOM 0 HE2 LYS A 53 1.668 13.507 -6.689 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.830 14.798 -6.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 3.438 12.404 -7.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.562 13.404 -6.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 3.815 12.136 -5.834 1.00 0.00 H new ATOM 799 N LYS A 54 4.967 14.193 -0.841 1.00 0.00 N ATOM 800 CA LYS A 54 6.356 13.769 -0.710 1.00 0.00 C ATOM 801 C LYS A 54 6.441 12.313 -0.265 1.00 0.00 C ATOM 802 O LYS A 54 7.172 11.515 -0.854 1.00 0.00 O ATOM 803 CB LYS A 54 7.091 14.663 0.292 1.00 0.00 C ATOM 804 CG LYS A 54 6.447 14.692 1.668 1.00 0.00 C ATOM 805 CD LYS A 54 6.784 15.972 2.414 1.00 0.00 C ATOM 806 CE LYS A 54 5.776 17.072 2.118 1.00 0.00 C ATOM 807 NZ LYS A 54 4.596 17.001 3.023 1.00 0.00 N ATOM 0 H LYS A 54 4.757 15.089 -0.401 1.00 0.00 H new ATOM 0 HA LYS A 54 6.831 13.860 -1.687 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.120 14.316 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.132 15.678 -0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.365 14.603 1.567 1.00 0.00 H new ATOM 0 HG3 LYS A 54 6.785 13.833 2.247 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.805 15.775 3.486 1.00 0.00 H new ATOM 0 HD3 LYS A 54 7.782 16.307 2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.257 18.044 2.225 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.445 16.992 1.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.724 17.105 2.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.588 16.083 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.651 17.766 3.725 1.00 0.00 H new ATOM 821 N HIS A 55 5.687 11.971 0.775 1.00 0.00 N ATOM 822 CA HIS A 55 5.676 10.609 1.297 1.00 0.00 C ATOM 823 C HIS A 55 5.104 9.638 0.268 1.00 0.00 C ATOM 824 O HIS A 55 5.664 8.566 0.033 1.00 0.00 O ATOM 825 CB HIS A 55 4.860 10.541 2.588 1.00 0.00 C ATOM 826 CG HIS A 55 5.668 10.801 3.822 1.00 0.00 C ATOM 827 ND1 HIS A 55 5.327 10.307 5.063 1.00 0.00 N ATOM 828 CD2 HIS A 55 6.808 11.508 4.000 1.00 0.00 C ATOM 829 CE1 HIS A 55 6.222 10.699 5.952 1.00 0.00 C ATOM 830 NE2 HIS A 55 7.132 11.429 5.333 1.00 0.00 N ATOM 0 H HIS A 55 5.076 12.618 1.273 1.00 0.00 H new ATOM 0 HA HIS A 55 6.705 10.320 1.511 1.00 0.00 H new ATOM 0 HB2 HIS A 55 4.050 11.268 2.535 1.00 0.00 H new ATOM 0 HB3 HIS A 55 4.400 9.556 2.666 1.00 0.00 H new ATOM 0 HD2 HIS A 55 7.360 12.036 3.237 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.211 10.463 7.006 1.00 0.00 H new ATOM 0 HE2 HIS A 55 7.943 11.863 5.773 1.00 0.00 H new ATOM 838 N LEU A 56 3.988 10.020 -0.342 1.00 0.00 N ATOM 839 CA LEU A 56 3.340 9.183 -1.346 1.00 0.00 C ATOM 840 C LEU A 56 4.355 8.658 -2.356 1.00 0.00 C ATOM 841 O LEU A 56 4.165 7.597 -2.950 1.00 0.00 O ATOM 842 CB LEU A 56 2.246 9.972 -2.068 1.00 0.00 C ATOM 843 CG LEU A 56 1.705 9.347 -3.354 1.00 0.00 C ATOM 844 CD1 LEU A 56 1.163 7.952 -3.082 1.00 0.00 C ATOM 845 CD2 LEU A 56 0.627 10.231 -3.964 1.00 0.00 C ATOM 0 H LEU A 56 3.513 10.904 -0.159 1.00 0.00 H new ATOM 0 HA LEU A 56 2.889 8.331 -0.836 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.414 10.114 -1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 56 2.636 10.962 -2.305 1.00 0.00 H new ATOM 0 HG LEU A 56 2.524 9.263 -4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.782 7.523 -4.009 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.961 7.321 -2.691 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.356 8.011 -2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.253 9.771 -4.879 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.193 10.347 -3.255 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.047 11.210 -4.196 1.00 0.00 H new ATOM 857 N LYS A 57 5.436 9.408 -2.544 1.00 0.00 N ATOM 858 CA LYS A 57 6.485 9.018 -3.479 1.00 0.00 C ATOM 859 C LYS A 57 7.118 7.693 -3.065 1.00 0.00 C ATOM 860 O LYS A 57 7.132 6.735 -3.837 1.00 0.00 O ATOM 861 CB LYS A 57 7.558 10.106 -3.556 1.00 0.00 C ATOM 862 CG LYS A 57 8.269 10.165 -4.897 1.00 0.00 C ATOM 863 CD LYS A 57 7.371 10.741 -5.979 1.00 0.00 C ATOM 864 CE LYS A 57 7.468 12.258 -6.034 1.00 0.00 C ATOM 865 NZ LYS A 57 6.489 12.910 -5.121 1.00 0.00 N ATOM 0 H LYS A 57 5.608 10.290 -2.061 1.00 0.00 H new ATOM 0 HA LYS A 57 6.032 8.892 -4.463 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.098 11.073 -3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.294 9.935 -2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.168 10.774 -4.807 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.590 9.164 -5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.650 10.322 -6.946 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.338 10.448 -5.790 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.478 12.567 -5.764 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.293 12.596 -7.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.225 13.841 -5.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.640 12.315 -5.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.918 13.031 -4.181 1.00 0.00 H new ATOM 879 N GLU A 58 7.638 7.647 -1.843 1.00 0.00 N ATOM 880 CA GLU A 58 8.271 6.439 -1.328 1.00 0.00 C ATOM 881 C GLU A 58 7.291 5.269 -1.327 1.00 0.00 C ATOM 882 O GLU A 58 7.695 4.106 -1.280 1.00 0.00 O ATOM 883 CB GLU A 58 8.800 6.677 0.088 1.00 0.00 C ATOM 884 CG GLU A 58 7.713 6.680 1.151 1.00 0.00 C ATOM 885 CD GLU A 58 8.237 6.299 2.522 1.00 0.00 C ATOM 886 OE1 GLU A 58 9.094 5.394 2.600 1.00 0.00 O ATOM 887 OE2 GLU A 58 7.791 6.907 3.517 1.00 0.00 O ATOM 0 H GLU A 58 7.633 8.432 -1.191 1.00 0.00 H new ATOM 0 HA GLU A 58 9.106 6.190 -1.983 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.530 5.904 0.329 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.326 7.632 0.115 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.262 7.671 1.201 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.925 5.985 0.861 1.00 0.00 H new ATOM 894 N HIS A 59 6.001 5.586 -1.378 1.00 0.00 N ATOM 895 CA HIS A 59 4.963 4.561 -1.383 1.00 0.00 C ATOM 896 C HIS A 59 4.689 4.072 -2.802 1.00 0.00 C ATOM 897 O HIS A 59 4.242 2.943 -3.004 1.00 0.00 O ATOM 898 CB HIS A 59 3.676 5.107 -0.762 1.00 0.00 C ATOM 899 CG HIS A 59 2.450 4.342 -1.156 1.00 0.00 C ATOM 900 ND1 HIS A 59 1.779 3.501 -0.293 1.00 0.00 N ATOM 901 CD2 HIS A 59 1.774 4.295 -2.327 1.00 0.00 C ATOM 902 CE1 HIS A 59 0.743 2.969 -0.918 1.00 0.00 C ATOM 903 NE2 HIS A 59 0.717 3.435 -2.153 1.00 0.00 N ATOM 0 H HIS A 59 5.650 6.543 -1.416 1.00 0.00 H new ATOM 0 HA HIS A 59 5.316 3.718 -0.789 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.771 5.091 0.324 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.554 6.149 -1.056 1.00 0.00 H new ATOM 0 HD1 HIS A 59 2.041 3.318 0.676 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.020 4.833 -3.230 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.038 2.272 -0.491 1.00 0.00 H new ATOM 911 N MET A 60 4.961 4.929 -3.781 1.00 0.00 N ATOM 912 CA MET A 60 4.744 4.582 -5.181 1.00 0.00 C ATOM 913 C MET A 60 5.919 3.780 -5.730 1.00 0.00 C ATOM 914 O MET A 60 5.732 2.814 -6.472 1.00 0.00 O ATOM 915 CB MET A 60 4.541 5.848 -6.016 1.00 0.00 C ATOM 916 CG MET A 60 3.194 6.515 -5.791 1.00 0.00 C ATOM 917 SD MET A 60 1.808 5.409 -6.116 1.00 0.00 S ATOM 918 CE MET A 60 1.793 5.402 -7.907 1.00 0.00 C ATOM 0 H MET A 60 5.332 5.867 -3.631 1.00 0.00 H new ATOM 0 HA MET A 60 3.846 3.967 -5.243 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.333 6.559 -5.781 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.641 5.597 -7.072 1.00 0.00 H new ATOM 0 HG2 MET A 60 3.136 6.871 -4.762 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.114 7.390 -6.436 1.00 0.00 H new ATOM 0 HE1 MET A 60 1.180 4.573 -8.262 1.00 0.00 H new ATOM 0 HE2 MET A 60 1.378 6.342 -8.271 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.811 5.286 -8.279 1.00 0.00 H new ATOM 928 N LYS A 61 7.130 4.184 -5.362 1.00 0.00 N ATOM 929 CA LYS A 61 8.336 3.502 -5.817 1.00 0.00 C ATOM 930 C LYS A 61 8.347 2.049 -5.354 1.00 0.00 C ATOM 931 O LYS A 61 9.018 1.203 -5.947 1.00 0.00 O ATOM 932 CB LYS A 61 9.581 4.224 -5.297 1.00 0.00 C ATOM 933 CG LYS A 61 9.877 3.949 -3.833 1.00 0.00 C ATOM 934 CD LYS A 61 11.361 4.077 -3.530 1.00 0.00 C ATOM 935 CE LYS A 61 11.662 3.754 -2.075 1.00 0.00 C ATOM 936 NZ LYS A 61 11.594 4.966 -1.212 1.00 0.00 N ATOM 0 H LYS A 61 7.303 4.981 -4.749 1.00 0.00 H new ATOM 0 HA LYS A 61 8.343 3.517 -6.907 1.00 0.00 H new ATOM 0 HB2 LYS A 61 10.441 3.924 -5.895 1.00 0.00 H new ATOM 0 HB3 LYS A 61 9.454 5.297 -5.438 1.00 0.00 H new ATOM 0 HG2 LYS A 61 9.316 4.646 -3.210 1.00 0.00 H new ATOM 0 HG3 LYS A 61 9.537 2.946 -3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 61 11.925 3.405 -4.177 1.00 0.00 H new ATOM 0 HD3 LYS A 61 11.693 5.090 -3.755 1.00 0.00 H new ATOM 0 HE2 LYS A 61 10.952 3.011 -1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 61 12.654 3.310 -1.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 11.065 4.745 -0.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 12.557 5.269 -0.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 11.112 5.731 -1.726 1.00 0.00 H new ATOM 950 N LEU A 62 7.599 1.766 -4.293 1.00 0.00 N ATOM 951 CA LEU A 62 7.522 0.413 -3.751 1.00 0.00 C ATOM 952 C LEU A 62 6.756 -0.508 -4.695 1.00 0.00 C ATOM 953 O LEU A 62 7.129 -1.666 -4.887 1.00 0.00 O ATOM 954 CB LEU A 62 6.848 0.431 -2.378 1.00 0.00 C ATOM 955 CG LEU A 62 5.329 0.255 -2.374 1.00 0.00 C ATOM 956 CD1 LEU A 62 4.959 -1.198 -2.632 1.00 0.00 C ATOM 957 CD2 LEU A 62 4.740 0.731 -1.054 1.00 0.00 C ATOM 0 H LEU A 62 7.038 2.454 -3.791 1.00 0.00 H new ATOM 0 HA LEU A 62 8.537 0.031 -3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 62 7.287 -0.360 -1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.085 1.377 -1.891 1.00 0.00 H new ATOM 0 HG LEU A 62 4.910 0.863 -3.176 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.874 -1.304 -2.625 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.348 -1.506 -3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.390 -1.827 -1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.658 0.598 -1.069 1.00 0.00 H new ATOM 0 HD22 LEU A 62 5.165 0.150 -0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.974 1.786 -0.911 1.00 0.00 H new ATOM 969 N HIS A 63 5.684 0.013 -5.282 1.00 0.00 N ATOM 970 CA HIS A 63 4.867 -0.762 -6.209 1.00 0.00 C ATOM 971 C HIS A 63 5.700 -1.254 -7.388 1.00 0.00 C ATOM 972 O HIS A 63 5.404 -2.292 -7.980 1.00 0.00 O ATOM 973 CB HIS A 63 3.694 0.079 -6.714 1.00 0.00 C ATOM 974 CG HIS A 63 2.641 0.322 -5.677 1.00 0.00 C ATOM 975 ND1 HIS A 63 2.092 -0.685 -4.911 1.00 0.00 N ATOM 976 CD2 HIS A 63 2.036 1.466 -5.280 1.00 0.00 C ATOM 977 CE1 HIS A 63 1.195 -0.171 -4.089 1.00 0.00 C ATOM 978 NE2 HIS A 63 1.142 1.133 -4.293 1.00 0.00 N ATOM 0 H HIS A 63 5.360 0.969 -5.132 1.00 0.00 H new ATOM 0 HA HIS A 63 4.479 -1.629 -5.674 1.00 0.00 H new ATOM 0 HB2 HIS A 63 4.071 1.038 -7.068 1.00 0.00 H new ATOM 0 HB3 HIS A 63 3.241 -0.421 -7.570 1.00 0.00 H new ATOM 0 HD2 HIS A 63 2.222 2.457 -5.668 1.00 0.00 H new ATOM 0 HE1 HIS A 63 0.605 -0.723 -3.372 1.00 0.00 H new ATOM 0 HE2 HIS A 63 0.535 1.786 -3.798 1.00 0.00 H new