USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 446 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 12 CYS SG : rot 160:sc= -2.78! USER MOD Set 1.2: A 15 CYS SG : rot -170:sc= 0.134 USER MOD Set 1.3: A 36 CYS SG : rot -157:sc= 1.11 USER MOD Set 1.4: A 39 CYS SG : rot 120:sc= -3.64! USER MOD Set 2.1: A 28 CYS SG : rot 168:sc= -0.983 USER MOD Set 2.2: A 30 GLN :FLIP amide:sc= -0.525 F(o=-3.3,f=-1.2) USER MOD Set 2.3: A 31 CYS SG : rot 100:sc= 0.897 USER MOD Set 2.4: A 56 CYS SG : rot -146:sc= -2.67! USER MOD Set 2.5: A 59 CYS SG : rot 107:sc= 2.06 USER MOD Set 3.1: A 20 SER OG : rot 180:sc= -0.769! USER MOD Set 3.2: A 22 THR OG1 : rot 180:sc= 0.161 USER MOD Set 4.1: A 13 MET CE :methyl 161:sc= -12.8! (180deg=-11.4!) USER MOD Set 4.2: A 33 ASN : amide:sc= -4.24 K(o=-17,f=-22!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -2.5! C(o=-2.5!,f=-7.2!) USER MOD Single : A 11 ASN :FLIP amide:sc= -3.74! C(o=-8.5!,f=-3.7!) USER MOD Single : A 17 LYS NZ :NH3+ -177:sc= -6.55! (180deg=-6.69!) USER MOD Single : A 26 HIS : no HE2:sc= -0.588 K(o=-0.59,f=-2.3!) USER MOD Single : A 27 HIS :FLIP no HE2:sc= -4.6! C(o=-5.6!,f=-4.6!) USER MOD Single : A 40 SER OG : rot 160:sc= -0.429 USER MOD Single : A 42 LYS NZ :NH3+ 156:sc= 0.645 (180deg=0.604) USER MOD Single : A 43 ASN : amide:sc= -1.28! C(o=-1.3!,f=-1.3!) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.263 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0.421 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.431 K(o=-0.43,f=-1.2) USER MOD Single : A 64 GLN :FLIP amide:sc= -0.0783 F(o=-0.79,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 4 8.255 -3.191 -2.077 1.00 0.00 N ATOM 74 CA ALA A 4 8.093 -2.088 -3.065 1.00 0.00 C ATOM 75 C ALA A 4 7.946 -0.749 -2.340 1.00 0.00 C ATOM 76 O ALA A 4 6.855 -0.244 -2.162 1.00 0.00 O ATOM 77 CB ALA A 4 6.813 -2.429 -3.828 1.00 0.00 C ATOM 0 HA ALA A 4 8.952 -1.996 -3.730 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.621 -1.662 -4.578 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.928 -3.396 -4.318 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.975 -2.473 -3.132 1.00 0.00 H new ATOM 83 N GLU A 5 9.037 -0.171 -1.920 1.00 0.00 N ATOM 84 CA GLU A 5 8.961 1.136 -1.206 1.00 0.00 C ATOM 85 C GLU A 5 9.315 2.277 -2.161 1.00 0.00 C ATOM 86 O GLU A 5 8.526 3.169 -2.401 1.00 0.00 O ATOM 87 CB GLU A 5 9.998 1.032 -0.087 1.00 0.00 C ATOM 88 CG GLU A 5 9.727 2.112 0.961 1.00 0.00 C ATOM 89 CD GLU A 5 9.142 1.467 2.218 1.00 0.00 C ATOM 90 OE1 GLU A 5 8.324 0.573 2.074 1.00 0.00 O ATOM 91 OE2 GLU A 5 9.523 1.875 3.303 1.00 0.00 O ATOM 0 H GLU A 5 9.978 -0.546 -2.040 1.00 0.00 H new ATOM 0 HA GLU A 5 7.963 1.342 -0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.955 0.045 0.373 1.00 0.00 H new ATOM 0 HB3 GLU A 5 11.002 1.150 -0.495 1.00 0.00 H new ATOM 0 HG2 GLU A 5 10.651 2.637 1.205 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.034 2.854 0.564 1.00 0.00 H new ATOM 98 N ASP A 6 10.497 2.252 -2.709 1.00 0.00 N ATOM 99 CA ASP A 6 10.910 3.329 -3.651 1.00 0.00 C ATOM 100 C ASP A 6 12.267 2.983 -4.269 1.00 0.00 C ATOM 101 O ASP A 6 12.533 3.273 -5.418 1.00 0.00 O ATOM 102 CB ASP A 6 10.994 4.599 -2.795 1.00 0.00 C ATOM 103 CG ASP A 6 12.346 4.665 -2.075 1.00 0.00 C ATOM 104 OD1 ASP A 6 12.672 3.717 -1.381 1.00 0.00 O ATOM 105 OD2 ASP A 6 13.030 5.663 -2.232 1.00 0.00 O ATOM 0 H ASP A 6 11.198 1.529 -2.545 1.00 0.00 H new ATOM 0 HA ASP A 6 10.212 3.456 -4.478 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.866 5.480 -3.425 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.184 4.608 -2.065 1.00 0.00 H new ATOM 110 N ASN A 7 13.123 2.357 -3.509 1.00 0.00 N ATOM 111 CA ASN A 7 14.461 1.981 -4.045 1.00 0.00 C ATOM 112 C ASN A 7 14.304 0.924 -5.140 1.00 0.00 C ATOM 113 O ASN A 7 15.174 0.736 -5.968 1.00 0.00 O ATOM 114 CB ASN A 7 15.218 1.409 -2.846 1.00 0.00 C ATOM 115 CG ASN A 7 16.649 1.948 -2.840 1.00 0.00 C ATOM 116 OD1 ASN A 7 16.884 3.075 -2.452 1.00 0.00 O ATOM 117 ND2 ASN A 7 17.623 1.186 -3.256 1.00 0.00 N ATOM 0 H ASN A 7 12.953 2.090 -2.539 1.00 0.00 H new ATOM 0 HA ASN A 7 14.987 2.826 -4.490 1.00 0.00 H new ATOM 0 HB2 ASN A 7 14.712 1.681 -1.920 1.00 0.00 H new ATOM 0 HB3 ASN A 7 15.229 0.320 -2.895 1.00 0.00 H new ATOM 0 HD21 ASN A 7 18.581 1.537 -3.255 1.00 0.00 H new ATOM 0 HD22 ASN A 7 17.427 0.240 -3.582 1.00 0.00 H new ATOM 124 N GLU A 8 13.194 0.237 -5.154 1.00 0.00 N ATOM 125 CA GLU A 8 12.970 -0.803 -6.196 1.00 0.00 C ATOM 126 C GLU A 8 12.160 -0.211 -7.352 1.00 0.00 C ATOM 127 O GLU A 8 12.505 -0.359 -8.507 1.00 0.00 O ATOM 128 CB GLU A 8 12.177 -1.905 -5.492 1.00 0.00 C ATOM 129 CG GLU A 8 12.021 -3.105 -6.428 1.00 0.00 C ATOM 130 CD GLU A 8 12.662 -4.338 -5.787 1.00 0.00 C ATOM 131 OE1 GLU A 8 13.869 -4.327 -5.605 1.00 0.00 O ATOM 132 OE2 GLU A 8 11.936 -5.273 -5.491 1.00 0.00 O ATOM 0 H GLU A 8 12.431 0.352 -4.487 1.00 0.00 H new ATOM 0 HA GLU A 8 13.902 -1.182 -6.616 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.689 -2.208 -4.579 1.00 0.00 H new ATOM 0 HB3 GLU A 8 11.196 -1.530 -5.199 1.00 0.00 H new ATOM 0 HG2 GLU A 8 10.965 -3.291 -6.625 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.492 -2.895 -7.388 1.00 0.00 H new ATOM 139 N VAL A 9 11.090 0.466 -7.042 1.00 0.00 N ATOM 140 CA VAL A 9 10.257 1.077 -8.116 1.00 0.00 C ATOM 141 C VAL A 9 10.314 2.605 -8.026 1.00 0.00 C ATOM 142 O VAL A 9 10.883 3.169 -7.114 1.00 0.00 O ATOM 143 CB VAL A 9 8.829 0.589 -7.853 1.00 0.00 C ATOM 144 CG1 VAL A 9 7.929 0.974 -9.035 1.00 0.00 C ATOM 145 CG2 VAL A 9 8.830 -0.932 -7.684 1.00 0.00 C ATOM 0 H VAL A 9 10.756 0.623 -6.091 1.00 0.00 H new ATOM 0 HA VAL A 9 10.608 0.796 -9.109 1.00 0.00 H new ATOM 0 HB VAL A 9 8.450 1.054 -6.943 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.913 0.626 -8.847 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.926 2.058 -9.152 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.308 0.512 -9.946 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.813 -1.278 -7.497 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.211 -1.399 -8.592 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.467 -1.204 -6.842 1.00 0.00 H new ATOM 155 N GLN A 10 9.718 3.268 -8.970 1.00 0.00 N ATOM 156 CA GLN A 10 9.709 4.758 -8.973 1.00 0.00 C ATOM 157 C GLN A 10 8.830 5.239 -10.126 1.00 0.00 C ATOM 158 O GLN A 10 9.062 6.274 -10.719 1.00 0.00 O ATOM 159 CB GLN A 10 11.169 5.168 -9.184 1.00 0.00 C ATOM 160 CG GLN A 10 11.572 4.924 -10.642 1.00 0.00 C ATOM 161 CD GLN A 10 11.485 3.429 -10.957 1.00 0.00 C ATOM 162 OE1 GLN A 10 10.560 2.986 -11.608 1.00 0.00 O ATOM 163 NE2 GLN A 10 12.419 2.628 -10.523 1.00 0.00 N ATOM 0 H GLN A 10 9.228 2.837 -9.754 1.00 0.00 H new ATOM 0 HA GLN A 10 9.312 5.189 -8.054 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.301 6.220 -8.932 1.00 0.00 H new ATOM 0 HB3 GLN A 10 11.816 4.597 -8.518 1.00 0.00 H new ATOM 0 HG2 GLN A 10 10.918 5.485 -11.309 1.00 0.00 H new ATOM 0 HG3 GLN A 10 12.586 5.283 -10.814 1.00 0.00 H new ATOM 0 HE21 GLN A 10 13.196 2.999 -9.976 1.00 0.00 H new ATOM 0 HE22 GLN A 10 12.372 1.630 -10.730 1.00 0.00 H new ATOM 172 N ASN A 11 7.828 4.469 -10.453 1.00 0.00 N ATOM 173 CA ASN A 11 6.928 4.833 -11.576 1.00 0.00 C ATOM 174 C ASN A 11 5.724 3.884 -11.615 1.00 0.00 C ATOM 175 O ASN A 11 5.880 2.690 -11.776 1.00 0.00 O ATOM 176 CB ASN A 11 7.794 4.640 -12.820 1.00 0.00 C ATOM 177 CG ASN A 11 7.877 5.957 -13.576 1.00 0.00 C ATOM 178 OD1 ASN A 11 6.822 6.708 -13.627 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 8.908 6.305 -14.116 1.00 0.00 N flip ATOM 0 H ASN A 11 7.595 3.594 -9.983 1.00 0.00 H new ATOM 0 HA ASN A 11 6.532 5.845 -11.491 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.792 4.306 -12.536 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.368 3.866 -13.458 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.734 5.708 -14.071 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.948 7.194 -14.614 1.00 0.00 H new ATOM 186 N CYS A 12 4.525 4.391 -11.482 1.00 0.00 N ATOM 187 CA CYS A 12 3.343 3.481 -11.531 1.00 0.00 C ATOM 188 C CYS A 12 3.495 2.516 -12.715 1.00 0.00 C ATOM 189 O CYS A 12 3.463 2.918 -13.859 1.00 0.00 O ATOM 190 CB CYS A 12 2.137 4.407 -11.729 1.00 0.00 C ATOM 191 SG CYS A 12 0.739 3.462 -12.390 1.00 0.00 S ATOM 0 H CYS A 12 4.315 5.380 -11.344 1.00 0.00 H new ATOM 0 HA CYS A 12 3.235 2.875 -10.632 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.861 4.867 -10.780 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.396 5.216 -12.412 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.367 4.106 -12.161 1.00 0.00 H new ATOM 197 N MET A 13 3.673 1.249 -12.455 1.00 0.00 N ATOM 198 CA MET A 13 3.841 0.282 -13.579 1.00 0.00 C ATOM 199 C MET A 13 2.834 0.570 -14.701 1.00 0.00 C ATOM 200 O MET A 13 3.157 0.490 -15.869 1.00 0.00 O ATOM 201 CB MET A 13 3.599 -1.101 -12.973 1.00 0.00 C ATOM 202 CG MET A 13 4.487 -2.125 -13.686 1.00 0.00 C ATOM 203 SD MET A 13 4.730 -3.574 -12.628 1.00 0.00 S ATOM 204 CE MET A 13 3.053 -3.655 -11.956 1.00 0.00 C ATOM 0 H MET A 13 3.709 0.843 -11.520 1.00 0.00 H new ATOM 0 HA MET A 13 4.832 0.355 -14.027 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.823 -1.088 -11.906 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.550 -1.378 -13.075 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.027 -2.425 -14.628 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.450 -1.677 -13.930 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.872 -4.649 -11.547 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.941 -2.912 -11.166 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.333 -3.452 -12.749 1.00 0.00 H new ATOM 214 N ALA A 14 1.619 0.905 -14.359 1.00 0.00 N ATOM 215 CA ALA A 14 0.600 1.192 -15.416 1.00 0.00 C ATOM 216 C ALA A 14 0.781 2.613 -15.961 1.00 0.00 C ATOM 217 O ALA A 14 1.498 2.833 -16.917 1.00 0.00 O ATOM 218 CB ALA A 14 -0.754 1.051 -14.720 1.00 0.00 C ATOM 0 H ALA A 14 1.287 0.993 -13.399 1.00 0.00 H new ATOM 0 HA ALA A 14 0.691 0.515 -16.265 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.553 1.248 -15.435 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.858 0.039 -14.329 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.817 1.766 -13.899 1.00 0.00 H new ATOM 224 N CYS A 15 0.139 3.580 -15.362 1.00 0.00 N ATOM 225 CA CYS A 15 0.285 4.979 -15.852 1.00 0.00 C ATOM 226 C CYS A 15 1.760 5.270 -16.111 1.00 0.00 C ATOM 227 O CYS A 15 2.118 5.962 -17.043 1.00 0.00 O ATOM 228 CB CYS A 15 -0.255 5.859 -14.721 1.00 0.00 C ATOM 229 SG CYS A 15 -2.046 6.043 -14.907 1.00 0.00 S ATOM 0 H CYS A 15 -0.477 3.462 -14.558 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.251 5.159 -16.784 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.023 5.412 -13.755 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.227 6.837 -14.744 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.477 6.950 -14.082 1.00 0.00 H new ATOM 235 N GLY A 16 2.620 4.732 -15.295 1.00 0.00 N ATOM 236 CA GLY A 16 4.080 4.959 -15.493 1.00 0.00 C ATOM 237 C GLY A 16 4.429 6.416 -15.195 1.00 0.00 C ATOM 238 O GLY A 16 5.393 6.948 -15.709 1.00 0.00 O ATOM 0 H GLY A 16 2.377 4.144 -14.498 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.651 4.299 -14.839 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.359 4.712 -16.517 1.00 0.00 H new ATOM 242 N LYS A 17 3.663 7.070 -14.365 1.00 0.00 N ATOM 243 CA LYS A 17 3.975 8.491 -14.044 1.00 0.00 C ATOM 244 C LYS A 17 5.060 8.555 -12.974 1.00 0.00 C ATOM 245 O LYS A 17 5.054 7.801 -12.021 1.00 0.00 O ATOM 246 CB LYS A 17 2.675 9.097 -13.529 1.00 0.00 C ATOM 247 CG LYS A 17 2.360 8.545 -12.137 1.00 0.00 C ATOM 248 CD LYS A 17 0.856 8.661 -11.862 1.00 0.00 C ATOM 249 CE LYS A 17 0.338 10.029 -12.329 1.00 0.00 C ATOM 250 NZ LYS A 17 0.857 11.011 -11.335 1.00 0.00 N ATOM 0 H LYS A 17 2.841 6.686 -13.899 1.00 0.00 H new ATOM 0 HA LYS A 17 4.346 9.034 -14.914 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.760 10.183 -13.489 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.859 8.867 -14.214 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.672 7.503 -12.069 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.921 9.095 -11.382 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.321 7.865 -12.380 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.662 8.534 -10.797 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.693 10.261 -13.333 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.751 10.045 -12.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.499 11.960 -11.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.539 10.742 -10.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.897 11.017 -11.364 1.00 0.00 H new ATOM 264 N GLY A 18 5.998 9.443 -13.131 1.00 0.00 N ATOM 265 CA GLY A 18 7.094 9.549 -12.129 1.00 0.00 C ATOM 266 C GLY A 18 6.541 10.113 -10.822 1.00 0.00 C ATOM 267 O GLY A 18 6.341 11.303 -10.681 1.00 0.00 O ATOM 0 H GLY A 18 6.054 10.100 -13.909 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.537 8.569 -11.955 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.886 10.194 -12.509 1.00 0.00 H new ATOM 271 N PHE A 19 6.295 9.260 -9.868 1.00 0.00 N ATOM 272 CA PHE A 19 5.757 9.721 -8.557 1.00 0.00 C ATOM 273 C PHE A 19 6.412 11.043 -8.147 1.00 0.00 C ATOM 274 O PHE A 19 7.488 11.378 -8.600 1.00 0.00 O ATOM 275 CB PHE A 19 6.134 8.610 -7.579 1.00 0.00 C ATOM 276 CG PHE A 19 5.286 7.394 -7.853 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.938 7.386 -7.482 1.00 0.00 C ATOM 278 CD2 PHE A 19 5.848 6.275 -8.477 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.149 6.260 -7.738 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.060 5.147 -8.734 1.00 0.00 C ATOM 281 CZ PHE A 19 3.709 5.139 -8.363 1.00 0.00 C ATOM 0 H PHE A 19 6.445 8.254 -9.941 1.00 0.00 H new ATOM 0 HA PHE A 19 4.682 9.901 -8.586 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.190 8.362 -7.683 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.985 8.947 -6.553 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.506 8.249 -6.998 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.890 6.282 -8.760 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.107 6.255 -7.453 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.493 4.284 -9.218 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.100 4.269 -8.559 1.00 0.00 H new ATOM 291 N SER A 20 5.774 11.798 -7.294 1.00 0.00 N ATOM 292 CA SER A 20 6.373 13.095 -6.866 1.00 0.00 C ATOM 293 C SER A 20 5.582 13.698 -5.702 1.00 0.00 C ATOM 294 O SER A 20 4.713 13.069 -5.132 1.00 0.00 O ATOM 295 CB SER A 20 6.288 13.994 -8.099 1.00 0.00 C ATOM 296 OG SER A 20 6.354 15.354 -7.694 1.00 0.00 O ATOM 0 H SER A 20 4.870 11.575 -6.877 1.00 0.00 H new ATOM 0 HA SER A 20 7.398 12.977 -6.515 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.104 13.767 -8.786 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.358 13.807 -8.636 1.00 0.00 H new ATOM 0 HG SER A 20 6.301 15.933 -8.483 1.00 0.00 H new ATOM 302 N VAL A 21 5.883 14.918 -5.347 1.00 0.00 N ATOM 303 CA VAL A 21 5.162 15.574 -4.219 1.00 0.00 C ATOM 304 C VAL A 21 3.700 15.841 -4.597 1.00 0.00 C ATOM 305 O VAL A 21 2.858 16.043 -3.745 1.00 0.00 O ATOM 306 CB VAL A 21 5.908 16.891 -3.994 1.00 0.00 C ATOM 307 CG1 VAL A 21 5.170 17.729 -2.948 1.00 0.00 C ATOM 308 CG2 VAL A 21 7.325 16.594 -3.498 1.00 0.00 C ATOM 0 H VAL A 21 6.600 15.491 -5.792 1.00 0.00 H new ATOM 0 HA VAL A 21 5.143 14.952 -3.324 1.00 0.00 H new ATOM 0 HB VAL A 21 5.956 17.444 -4.932 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.704 18.666 -2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.160 17.941 -3.298 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.120 17.177 -2.009 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.858 17.531 -3.337 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.274 16.040 -2.561 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.854 15.999 -4.243 1.00 0.00 H new ATOM 318 N THR A 22 3.391 15.846 -5.866 1.00 0.00 N ATOM 319 CA THR A 22 1.982 16.104 -6.288 1.00 0.00 C ATOM 320 C THR A 22 1.197 14.789 -6.385 1.00 0.00 C ATOM 321 O THR A 22 -0.014 14.789 -6.485 1.00 0.00 O ATOM 322 CB THR A 22 2.093 16.769 -7.661 1.00 0.00 C ATOM 323 OG1 THR A 22 3.233 16.265 -8.339 1.00 0.00 O ATOM 324 CG2 THR A 22 2.225 18.284 -7.487 1.00 0.00 C ATOM 0 H THR A 22 4.050 15.683 -6.627 1.00 0.00 H new ATOM 0 HA THR A 22 1.450 16.731 -5.573 1.00 0.00 H new ATOM 0 HB THR A 22 1.199 16.550 -8.245 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.304 16.689 -9.219 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.304 18.757 -8.466 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.347 18.668 -6.968 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.118 18.507 -6.903 1.00 0.00 H new ATOM 332 N VAL A 23 1.872 13.670 -6.356 1.00 0.00 N ATOM 333 CA VAL A 23 1.152 12.364 -6.445 1.00 0.00 C ATOM 334 C VAL A 23 1.672 11.398 -5.374 1.00 0.00 C ATOM 335 O VAL A 23 2.845 11.372 -5.061 1.00 0.00 O ATOM 336 CB VAL A 23 1.457 11.836 -7.855 1.00 0.00 C ATOM 337 CG1 VAL A 23 1.364 10.305 -7.886 1.00 0.00 C ATOM 338 CG2 VAL A 23 0.442 12.416 -8.840 1.00 0.00 C ATOM 0 H VAL A 23 2.887 13.603 -6.275 1.00 0.00 H new ATOM 0 HA VAL A 23 0.080 12.469 -6.277 1.00 0.00 H new ATOM 0 HB VAL A 23 2.467 12.137 -8.132 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.583 9.947 -8.892 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.085 9.882 -7.186 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.358 9.996 -7.602 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.654 12.044 -9.842 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.563 12.114 -8.546 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.510 13.504 -8.835 1.00 0.00 H new ATOM 348 N ARG A 24 0.804 10.594 -4.822 1.00 0.00 N ATOM 349 CA ARG A 24 1.243 9.620 -3.783 1.00 0.00 C ATOM 350 C ARG A 24 1.846 8.388 -4.463 1.00 0.00 C ATOM 351 O ARG A 24 1.887 8.300 -5.673 1.00 0.00 O ATOM 352 CB ARG A 24 -0.030 9.253 -3.018 1.00 0.00 C ATOM 353 CG ARG A 24 -0.657 10.523 -2.437 1.00 0.00 C ATOM 354 CD ARG A 24 -0.941 10.320 -0.944 1.00 0.00 C ATOM 355 NE ARG A 24 0.383 10.456 -0.276 1.00 0.00 N ATOM 356 CZ ARG A 24 0.614 11.465 0.518 1.00 0.00 C ATOM 357 NH1 ARG A 24 -0.289 11.834 1.385 1.00 0.00 N ATOM 358 NH2 ARG A 24 1.749 12.107 0.445 1.00 0.00 N ATOM 0 H ARG A 24 -0.191 10.570 -5.046 1.00 0.00 H new ATOM 0 HA ARG A 24 2.004 10.026 -3.117 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.737 8.756 -3.683 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.203 8.550 -2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.015 11.370 -2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.581 10.758 -2.965 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.648 11.062 -0.573 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.379 9.340 -0.756 1.00 0.00 H new ATOM 0 HE ARG A 24 1.110 9.759 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.176 11.333 1.442 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.108 12.623 2.006 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.455 11.820 -0.233 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.930 12.896 1.066 1.00 0.00 H new ATOM 372 N ARG A 25 2.326 7.443 -3.704 1.00 0.00 N ATOM 373 CA ARG A 25 2.934 6.233 -4.330 1.00 0.00 C ATOM 374 C ARG A 25 2.588 4.974 -3.521 1.00 0.00 C ATOM 375 O ARG A 25 2.987 4.827 -2.382 1.00 0.00 O ATOM 376 CB ARG A 25 4.444 6.530 -4.322 1.00 0.00 C ATOM 377 CG ARG A 25 5.259 5.260 -4.057 1.00 0.00 C ATOM 378 CD ARG A 25 6.752 5.606 -4.057 1.00 0.00 C ATOM 379 NE ARG A 25 6.856 6.868 -3.266 1.00 0.00 N ATOM 380 CZ ARG A 25 7.246 6.839 -2.019 1.00 0.00 C ATOM 381 NH1 ARG A 25 7.250 5.714 -1.357 1.00 0.00 N ATOM 382 NH2 ARG A 25 7.619 7.942 -1.428 1.00 0.00 N ATOM 0 H ARG A 25 2.325 7.454 -2.684 1.00 0.00 H new ATOM 0 HA ARG A 25 2.565 6.038 -5.337 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.737 6.960 -5.280 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.667 7.274 -3.557 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.975 4.825 -3.099 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.047 4.512 -4.821 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.342 4.808 -3.606 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.125 5.744 -5.072 1.00 0.00 H new ATOM 0 HE ARG A 25 6.621 7.760 -3.702 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.948 4.853 -1.813 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.555 5.696 -0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.606 8.824 -1.940 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.924 7.921 -0.455 1.00 0.00 H new ATOM 396 N HIS A 26 1.852 4.065 -4.110 1.00 0.00 N ATOM 397 CA HIS A 26 1.484 2.810 -3.388 1.00 0.00 C ATOM 398 C HIS A 26 1.999 1.597 -4.160 1.00 0.00 C ATOM 399 O HIS A 26 2.591 1.736 -5.212 1.00 0.00 O ATOM 400 CB HIS A 26 -0.048 2.803 -3.335 1.00 0.00 C ATOM 401 CG HIS A 26 -0.558 4.180 -3.004 1.00 0.00 C ATOM 402 ND1 HIS A 26 -0.832 4.576 -1.705 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.854 5.262 -3.796 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.271 5.848 -1.751 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.304 6.314 -3.002 1.00 0.00 N ATOM 0 H HIS A 26 1.490 4.139 -5.061 1.00 0.00 H new ATOM 0 HA HIS A 26 1.919 2.767 -2.390 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.452 2.477 -4.294 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.391 2.089 -2.586 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -0.721 4.007 -0.866 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.753 5.293 -4.871 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.561 6.421 -0.883 1.00 0.00 H new ATOM 413 N HIS A 27 1.782 0.402 -3.667 1.00 0.00 N ATOM 414 CA HIS A 27 2.280 -0.776 -4.425 1.00 0.00 C ATOM 415 C HIS A 27 1.370 -1.999 -4.262 1.00 0.00 C ATOM 416 O HIS A 27 0.693 -2.167 -3.267 1.00 0.00 O ATOM 417 CB HIS A 27 3.701 -1.050 -3.911 1.00 0.00 C ATOM 418 CG HIS A 27 3.682 -2.023 -2.764 1.00 0.00 C ATOM 419 ND1 HIS A 27 4.177 -3.295 -2.653 1.00 0.00 N flip ATOM 420 CD2 HIS A 27 3.103 -1.733 -1.537 1.00 0.00 C flip ATOM 421 CE1 HIS A 27 3.915 -3.793 -1.380 1.00 0.00 C flip ATOM 422 NE2 HIS A 27 3.266 -2.811 -0.748 1.00 0.00 N flip ATOM 0 H HIS A 27 1.294 0.198 -2.795 1.00 0.00 H new ATOM 0 HA HIS A 27 2.284 -0.569 -5.495 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.314 -1.448 -4.720 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.163 -0.115 -3.592 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.664 -3.801 -3.392 1.00 0.00 H new ATOM 0 HD2 HIS A 27 2.611 -0.811 -1.265 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.179 -4.764 -0.988 1.00 0.00 H new ATOM 430 N CYS A 28 1.365 -2.854 -5.252 1.00 0.00 N ATOM 431 CA CYS A 28 0.519 -4.081 -5.196 1.00 0.00 C ATOM 432 C CYS A 28 1.187 -5.131 -4.311 1.00 0.00 C ATOM 433 O CYS A 28 2.333 -5.491 -4.514 1.00 0.00 O ATOM 434 CB CYS A 28 0.441 -4.566 -6.646 1.00 0.00 C ATOM 435 SG CYS A 28 -0.590 -6.052 -6.738 1.00 0.00 S ATOM 0 H CYS A 28 1.916 -2.752 -6.104 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.469 -3.893 -4.776 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.025 -3.783 -7.280 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.441 -4.782 -7.022 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.863 -6.314 -7.982 1.00 0.00 H new ATOM 441 N ARG A 29 0.478 -5.617 -3.326 1.00 0.00 N ATOM 442 CA ARG A 29 1.059 -6.637 -2.406 1.00 0.00 C ATOM 443 C ARG A 29 1.075 -8.020 -3.064 1.00 0.00 C ATOM 444 O ARG A 29 1.632 -8.961 -2.535 1.00 0.00 O ATOM 445 CB ARG A 29 0.128 -6.637 -1.192 1.00 0.00 C ATOM 446 CG ARG A 29 0.672 -5.680 -0.127 1.00 0.00 C ATOM 447 CD ARG A 29 -0.398 -4.644 0.225 1.00 0.00 C ATOM 448 NE ARG A 29 0.238 -3.771 1.250 1.00 0.00 N ATOM 449 CZ ARG A 29 0.595 -4.273 2.399 1.00 0.00 C ATOM 450 NH1 ARG A 29 -0.249 -4.990 3.088 1.00 0.00 N ATOM 451 NH2 ARG A 29 1.796 -4.055 2.861 1.00 0.00 N ATOM 0 H ARG A 29 -0.484 -5.349 -3.119 1.00 0.00 H new ATOM 0 HA ARG A 29 2.091 -6.408 -2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.875 -6.333 -1.490 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.047 -7.644 -0.783 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.960 -6.237 0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.569 -5.181 -0.495 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.697 -4.070 -0.652 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.297 -5.121 0.615 1.00 0.00 H new ATOM 0 HE ARG A 29 0.394 -2.782 1.054 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.188 -5.158 2.728 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.030 -5.383 3.987 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.455 -3.492 2.323 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.076 -4.448 3.760 1.00 0.00 H new ATOM 465 N GLN A 30 0.468 -8.154 -4.211 1.00 0.00 N ATOM 466 CA GLN A 30 0.451 -9.483 -4.890 1.00 0.00 C ATOM 467 C GLN A 30 1.669 -9.631 -5.807 1.00 0.00 C ATOM 468 O GLN A 30 2.561 -10.412 -5.545 1.00 0.00 O ATOM 469 CB GLN A 30 -0.844 -9.500 -5.705 1.00 0.00 C ATOM 470 CG GLN A 30 -0.982 -10.851 -6.411 1.00 0.00 C ATOM 471 CD GLN A 30 -2.099 -10.773 -7.454 1.00 0.00 C ATOM 472 OE1 GLN A 30 -3.248 -10.249 -7.126 1.00 0.00 O flip ATOM 473 NE2 GLN A 30 -1.923 -11.192 -8.581 1.00 0.00 N flip ATOM 0 H GLN A 30 -0.015 -7.405 -4.707 1.00 0.00 H new ATOM 0 HA GLN A 30 0.493 -10.307 -4.178 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.700 -9.329 -5.052 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.836 -8.693 -6.438 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.041 -11.120 -6.891 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.204 -11.632 -5.684 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.025 -11.602 -8.838 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.673 -11.134 -9.270 1.00 0.00 H new ATOM 482 N CYS A 31 1.715 -8.891 -6.882 1.00 0.00 N ATOM 483 CA CYS A 31 2.880 -9.000 -7.810 1.00 0.00 C ATOM 484 C CYS A 31 4.116 -8.342 -7.191 1.00 0.00 C ATOM 485 O CYS A 31 5.235 -8.748 -7.435 1.00 0.00 O ATOM 486 CB CYS A 31 2.454 -8.253 -9.075 1.00 0.00 C ATOM 487 SG CYS A 31 1.203 -9.217 -9.957 1.00 0.00 S ATOM 0 H CYS A 31 1.000 -8.218 -7.158 1.00 0.00 H new ATOM 0 HA CYS A 31 3.143 -10.037 -8.018 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.055 -7.273 -8.814 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.318 -8.084 -9.718 1.00 0.00 H new ATOM 0 HG CYS A 31 0.022 -8.742 -9.692 1.00 0.00 H new ATOM 493 N GLY A 32 3.923 -7.324 -6.400 1.00 0.00 N ATOM 494 CA GLY A 32 5.086 -6.635 -5.773 1.00 0.00 C ATOM 495 C GLY A 32 5.507 -5.463 -6.659 1.00 0.00 C ATOM 496 O GLY A 32 6.678 -5.194 -6.841 1.00 0.00 O ATOM 0 H GLY A 32 3.010 -6.939 -6.160 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.820 -6.278 -4.778 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.915 -7.332 -5.651 1.00 0.00 H new ATOM 500 N ASN A 33 4.556 -4.763 -7.217 1.00 0.00 N ATOM 501 CA ASN A 33 4.896 -3.606 -8.100 1.00 0.00 C ATOM 502 C ASN A 33 4.272 -2.325 -7.545 1.00 0.00 C ATOM 503 O ASN A 33 3.659 -2.335 -6.497 1.00 0.00 O ATOM 504 CB ASN A 33 4.288 -3.953 -9.456 1.00 0.00 C ATOM 505 CG ASN A 33 4.881 -5.270 -9.964 1.00 0.00 C ATOM 506 OD1 ASN A 33 4.194 -6.059 -10.581 1.00 0.00 O ATOM 507 ND2 ASN A 33 6.136 -5.540 -9.731 1.00 0.00 N ATOM 0 H ASN A 33 3.558 -4.941 -7.101 1.00 0.00 H new ATOM 0 HA ASN A 33 5.970 -3.436 -8.168 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.205 -4.040 -9.368 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.487 -3.154 -10.170 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.541 -6.414 -10.067 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.713 -4.877 -9.213 1.00 0.00 H new ATOM 514 N ILE A 34 4.413 -1.217 -8.228 1.00 0.00 N ATOM 515 CA ILE A 34 3.812 0.037 -7.694 1.00 0.00 C ATOM 516 C ILE A 34 2.780 0.616 -8.667 1.00 0.00 C ATOM 517 O ILE A 34 2.782 0.331 -9.849 1.00 0.00 O ATOM 518 CB ILE A 34 4.994 0.995 -7.447 1.00 0.00 C ATOM 519 CG1 ILE A 34 5.158 1.174 -5.939 1.00 0.00 C ATOM 520 CG2 ILE A 34 4.738 2.372 -8.073 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.601 0.888 -5.533 1.00 0.00 C ATOM 0 H ILE A 34 4.909 -1.128 -9.115 1.00 0.00 H new ATOM 0 HA ILE A 34 3.261 -0.138 -6.770 1.00 0.00 H new ATOM 0 HB ILE A 34 5.889 0.569 -7.901 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.886 2.190 -5.653 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.483 0.502 -5.409 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.591 3.023 -7.881 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.600 2.263 -9.149 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.841 2.810 -7.635 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.709 1.018 -4.456 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.859 -0.136 -5.802 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.268 1.578 -6.050 1.00 0.00 H new ATOM 533 N PHE A 35 1.898 1.431 -8.157 1.00 0.00 N ATOM 534 CA PHE A 35 0.847 2.051 -9.008 1.00 0.00 C ATOM 535 C PHE A 35 0.499 3.437 -8.459 1.00 0.00 C ATOM 536 O PHE A 35 0.712 3.721 -7.298 1.00 0.00 O ATOM 537 CB PHE A 35 -0.350 1.107 -8.887 1.00 0.00 C ATOM 538 CG PHE A 35 0.004 -0.232 -9.486 1.00 0.00 C ATOM 539 CD1 PHE A 35 -0.176 -0.453 -10.856 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.512 -1.254 -8.674 1.00 0.00 C ATOM 541 CE1 PHE A 35 0.150 -1.694 -11.414 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.839 -2.495 -9.232 1.00 0.00 C ATOM 543 CZ PHE A 35 0.657 -2.715 -10.602 1.00 0.00 C ATOM 0 H PHE A 35 1.862 1.696 -7.173 1.00 0.00 H new ATOM 0 HA PHE A 35 1.159 2.183 -10.044 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.628 0.987 -7.840 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.214 1.530 -9.400 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.567 0.335 -11.483 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.651 -1.084 -7.617 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.010 -1.864 -12.471 1.00 0.00 H new ATOM 0 HE2 PHE A 35 1.232 -3.282 -8.606 1.00 0.00 H new ATOM 0 HZ PHE A 35 0.908 -3.673 -11.033 1.00 0.00 H new ATOM 553 N CYS A 36 -0.040 4.302 -9.274 1.00 0.00 N ATOM 554 CA CYS A 36 -0.399 5.657 -8.771 1.00 0.00 C ATOM 555 C CYS A 36 -1.717 5.573 -7.999 1.00 0.00 C ATOM 556 O CYS A 36 -2.452 4.614 -8.121 1.00 0.00 O ATOM 557 CB CYS A 36 -0.543 6.545 -10.013 1.00 0.00 C ATOM 558 SG CYS A 36 -1.704 5.799 -11.181 1.00 0.00 S ATOM 0 H CYS A 36 -0.246 4.131 -10.258 1.00 0.00 H new ATOM 0 HA CYS A 36 0.353 6.063 -8.094 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.894 7.535 -9.723 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.429 6.678 -10.489 1.00 0.00 H new ATOM 0 HG CYS A 36 -1.471 6.255 -12.376 1.00 0.00 H new ATOM 564 N ALA A 37 -2.024 6.556 -7.198 1.00 0.00 N ATOM 565 CA ALA A 37 -3.294 6.508 -6.417 1.00 0.00 C ATOM 566 C ALA A 37 -4.458 6.023 -7.293 1.00 0.00 C ATOM 567 O ALA A 37 -5.447 5.519 -6.799 1.00 0.00 O ATOM 568 CB ALA A 37 -3.533 7.949 -5.964 1.00 0.00 C ATOM 0 H ALA A 37 -1.453 7.388 -7.050 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.228 5.815 -5.578 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.452 7.999 -5.381 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.695 8.281 -5.351 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.622 8.595 -6.837 1.00 0.00 H new ATOM 574 N GLU A 38 -4.356 6.181 -8.587 1.00 0.00 N ATOM 575 CA GLU A 38 -5.469 5.740 -9.481 1.00 0.00 C ATOM 576 C GLU A 38 -5.334 4.257 -9.851 1.00 0.00 C ATOM 577 O GLU A 38 -6.315 3.546 -9.949 1.00 0.00 O ATOM 578 CB GLU A 38 -5.339 6.616 -10.728 1.00 0.00 C ATOM 579 CG GLU A 38 -6.700 6.737 -11.416 1.00 0.00 C ATOM 580 CD GLU A 38 -7.027 5.432 -12.145 1.00 0.00 C ATOM 581 OE1 GLU A 38 -6.177 4.960 -12.881 1.00 0.00 O ATOM 582 OE2 GLU A 38 -8.122 4.929 -11.956 1.00 0.00 O ATOM 0 H GLU A 38 -3.554 6.595 -9.062 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.440 5.844 -8.996 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.970 7.604 -10.453 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.611 6.183 -11.414 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.473 6.957 -10.679 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.689 7.567 -12.123 1.00 0.00 H new ATOM 589 N CYS A 39 -4.135 3.782 -10.065 1.00 0.00 N ATOM 590 CA CYS A 39 -3.960 2.346 -10.436 1.00 0.00 C ATOM 591 C CYS A 39 -3.975 1.463 -9.185 1.00 0.00 C ATOM 592 O CYS A 39 -4.526 0.380 -9.188 1.00 0.00 O ATOM 593 CB CYS A 39 -2.599 2.274 -11.129 1.00 0.00 C ATOM 594 SG CYS A 39 -2.808 2.584 -12.898 1.00 0.00 S ATOM 0 H CYS A 39 -3.273 4.323 -9.999 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.764 1.990 -11.081 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.920 3.009 -10.698 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.150 1.294 -10.971 1.00 0.00 H new ATOM 0 HG CYS A 39 -2.117 3.631 -13.240 1.00 0.00 H new ATOM 600 N SER A 40 -3.374 1.913 -8.119 1.00 0.00 N ATOM 601 CA SER A 40 -3.357 1.093 -6.873 1.00 0.00 C ATOM 602 C SER A 40 -4.607 1.379 -6.037 1.00 0.00 C ATOM 603 O SER A 40 -4.703 0.984 -4.892 1.00 0.00 O ATOM 604 CB SER A 40 -2.101 1.538 -6.128 1.00 0.00 C ATOM 605 OG SER A 40 -1.332 0.394 -5.779 1.00 0.00 O ATOM 0 H SER A 40 -2.894 2.811 -8.055 1.00 0.00 H new ATOM 0 HA SER A 40 -3.352 0.023 -7.080 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.512 2.209 -6.753 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.374 2.094 -5.231 1.00 0.00 H new ATOM 0 HG SER A 40 -0.407 0.664 -5.600 1.00 0.00 H new ATOM 611 N ALA A 41 -5.562 2.065 -6.601 1.00 0.00 N ATOM 612 CA ALA A 41 -6.807 2.378 -5.841 1.00 0.00 C ATOM 613 C ALA A 41 -7.781 1.202 -5.914 1.00 0.00 C ATOM 614 O ALA A 41 -8.957 1.374 -6.165 1.00 0.00 O ATOM 615 CB ALA A 41 -7.396 3.603 -6.540 1.00 0.00 C ATOM 0 H ALA A 41 -5.535 2.423 -7.556 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.611 2.563 -4.785 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.318 3.899 -6.040 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.681 4.425 -6.498 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.609 3.360 -7.581 1.00 0.00 H new ATOM 621 N LYS A 42 -7.303 0.008 -5.699 1.00 0.00 N ATOM 622 CA LYS A 42 -8.208 -1.174 -5.760 1.00 0.00 C ATOM 623 C LYS A 42 -7.976 -2.093 -4.560 1.00 0.00 C ATOM 624 O LYS A 42 -6.900 -2.139 -3.995 1.00 0.00 O ATOM 625 CB LYS A 42 -7.837 -1.893 -7.058 1.00 0.00 C ATOM 626 CG LYS A 42 -8.722 -1.386 -8.199 1.00 0.00 C ATOM 627 CD LYS A 42 -9.600 -2.529 -8.711 1.00 0.00 C ATOM 628 CE LYS A 42 -11.057 -2.064 -8.781 1.00 0.00 C ATOM 629 NZ LYS A 42 -11.853 -3.314 -8.943 1.00 0.00 N ATOM 0 H LYS A 42 -6.328 -0.200 -5.484 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.258 -0.883 -5.736 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.787 -1.719 -7.294 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.963 -2.969 -6.938 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.345 -0.562 -7.851 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.103 -0.998 -9.008 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.261 -2.848 -9.697 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.514 -3.391 -8.050 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.344 -1.528 -7.877 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.215 -1.384 -9.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.822 -3.155 -8.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.880 -3.581 -9.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.413 -4.079 -8.393 1.00 0.00 H new ATOM 643 N ASN A 43 -8.978 -2.833 -4.179 1.00 0.00 N ATOM 644 CA ASN A 43 -8.832 -3.765 -3.027 1.00 0.00 C ATOM 645 C ASN A 43 -9.658 -5.022 -3.293 1.00 0.00 C ATOM 646 O ASN A 43 -10.872 -5.002 -3.241 1.00 0.00 O ATOM 647 CB ASN A 43 -9.381 -3.004 -1.820 1.00 0.00 C ATOM 648 CG ASN A 43 -8.779 -1.599 -1.783 1.00 0.00 C ATOM 649 OD1 ASN A 43 -9.403 -0.646 -2.209 1.00 0.00 O ATOM 650 ND2 ASN A 43 -7.583 -1.428 -1.288 1.00 0.00 N ATOM 0 H ASN A 43 -9.898 -2.832 -4.619 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.800 -4.076 -2.863 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -10.468 -2.944 -1.879 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -9.141 -3.538 -0.901 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -7.172 -0.495 -1.259 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.060 -2.227 -0.931 1.00 0.00 H new ATOM 657 N ALA A 44 -9.013 -6.113 -3.597 1.00 0.00 N ATOM 658 CA ALA A 44 -9.771 -7.361 -3.888 1.00 0.00 C ATOM 659 C ALA A 44 -9.852 -8.251 -2.645 1.00 0.00 C ATOM 660 O ALA A 44 -8.855 -8.576 -2.034 1.00 0.00 O ATOM 661 CB ALA A 44 -8.977 -8.054 -4.995 1.00 0.00 C ATOM 0 H ALA A 44 -7.998 -6.195 -3.656 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.799 -7.154 -4.186 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -9.471 -8.986 -5.268 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -8.924 -7.402 -5.867 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.969 -8.268 -4.640 1.00 0.00 H new ATOM 667 N LEU A 45 -11.038 -8.655 -2.279 1.00 0.00 N ATOM 668 CA LEU A 45 -11.194 -9.534 -1.085 1.00 0.00 C ATOM 669 C LEU A 45 -10.789 -10.964 -1.447 1.00 0.00 C ATOM 670 O LEU A 45 -11.271 -11.531 -2.408 1.00 0.00 O ATOM 671 CB LEU A 45 -12.681 -9.464 -0.733 1.00 0.00 C ATOM 672 CG LEU A 45 -12.839 -9.185 0.763 1.00 0.00 C ATOM 673 CD1 LEU A 45 -14.322 -9.015 1.098 1.00 0.00 C ATOM 674 CD2 LEU A 45 -12.269 -10.359 1.563 1.00 0.00 C ATOM 0 H LEU A 45 -11.907 -8.414 -2.756 1.00 0.00 H new ATOM 0 HA LEU A 45 -10.569 -9.223 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -13.166 -8.679 -1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -13.172 -10.402 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 45 -12.301 -8.272 1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -14.434 -8.816 2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -14.730 -8.180 0.528 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -14.860 -9.927 0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -12.381 -10.161 2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.807 -11.271 1.305 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.212 -10.482 1.326 1.00 0.00 H new ATOM 686 N THR A 46 -9.899 -11.553 -0.699 1.00 0.00 N ATOM 687 CA THR A 46 -9.465 -12.943 -1.022 1.00 0.00 C ATOM 688 C THR A 46 -10.016 -13.933 0.006 1.00 0.00 C ATOM 689 O THR A 46 -9.998 -13.674 1.192 1.00 0.00 O ATOM 690 CB THR A 46 -7.938 -12.905 -0.959 1.00 0.00 C ATOM 691 OG1 THR A 46 -7.527 -12.675 0.381 1.00 0.00 O ATOM 692 CG2 THR A 46 -7.416 -11.783 -1.857 1.00 0.00 C ATOM 0 H THR A 46 -9.454 -11.136 0.119 1.00 0.00 H new ATOM 0 HA THR A 46 -9.830 -13.268 -1.997 1.00 0.00 H new ATOM 0 HB THR A 46 -7.535 -13.858 -1.303 1.00 0.00 H new ATOM 0 HG1 THR A 46 -6.548 -12.652 0.424 1.00 0.00 H new ATOM 0 HG21 THR A 46 -6.327 -11.757 -1.811 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.732 -11.963 -2.885 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.816 -10.828 -1.516 1.00 0.00 H new ATOM 700 N PRO A 47 -10.477 -15.049 -0.492 1.00 0.00 N ATOM 701 CA PRO A 47 -11.026 -16.106 0.389 1.00 0.00 C ATOM 702 C PRO A 47 -9.888 -16.787 1.153 1.00 0.00 C ATOM 703 O PRO A 47 -10.111 -17.583 2.044 1.00 0.00 O ATOM 704 CB PRO A 47 -11.690 -17.076 -0.584 1.00 0.00 C ATOM 705 CG PRO A 47 -10.978 -16.866 -1.882 1.00 0.00 C ATOM 706 CD PRO A 47 -10.529 -15.427 -1.908 1.00 0.00 C ATOM 0 HA PRO A 47 -11.721 -15.730 1.140 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -11.593 -18.107 -0.242 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -12.756 -16.871 -0.680 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.124 -17.538 -1.967 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.637 -17.080 -2.723 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.555 -15.321 -2.386 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.227 -14.801 -2.464 1.00 0.00 H new ATOM 714 N SER A 48 -8.668 -16.477 0.808 1.00 0.00 N ATOM 715 CA SER A 48 -7.511 -17.100 1.508 1.00 0.00 C ATOM 716 C SER A 48 -7.167 -16.301 2.768 1.00 0.00 C ATOM 717 O SER A 48 -7.189 -16.817 3.868 1.00 0.00 O ATOM 718 CB SER A 48 -6.364 -17.034 0.502 1.00 0.00 C ATOM 719 OG SER A 48 -5.133 -17.250 1.178 1.00 0.00 O ATOM 0 H SER A 48 -8.423 -15.817 0.070 1.00 0.00 H new ATOM 0 HA SER A 48 -7.717 -18.122 1.826 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.502 -17.786 -0.275 1.00 0.00 H new ATOM 0 HB3 SER A 48 -6.355 -16.063 0.007 1.00 0.00 H new ATOM 0 HG SER A 48 -4.395 -17.210 0.534 1.00 0.00 H new ATOM 725 N SER A 49 -6.853 -15.044 2.616 1.00 0.00 N ATOM 726 CA SER A 49 -6.511 -14.215 3.805 1.00 0.00 C ATOM 727 C SER A 49 -7.779 -13.912 4.607 1.00 0.00 C ATOM 728 O SER A 49 -8.617 -14.770 4.806 1.00 0.00 O ATOM 729 CB SER A 49 -5.911 -12.931 3.234 1.00 0.00 C ATOM 730 OG SER A 49 -5.531 -12.075 4.302 1.00 0.00 O ATOM 0 H SER A 49 -6.819 -14.556 1.721 1.00 0.00 H new ATOM 0 HA SER A 49 -5.818 -14.717 4.480 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.045 -13.165 2.614 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.636 -12.431 2.592 1.00 0.00 H new ATOM 0 HG SER A 49 -5.144 -11.251 3.939 1.00 0.00 H new ATOM 736 N LYS A 50 -7.931 -12.702 5.070 1.00 0.00 N ATOM 737 CA LYS A 50 -9.149 -12.354 5.855 1.00 0.00 C ATOM 738 C LYS A 50 -9.537 -10.895 5.611 1.00 0.00 C ATOM 739 O LYS A 50 -10.143 -10.255 6.447 1.00 0.00 O ATOM 740 CB LYS A 50 -8.750 -12.572 7.314 1.00 0.00 C ATOM 741 CG LYS A 50 -8.608 -14.071 7.581 1.00 0.00 C ATOM 742 CD LYS A 50 -8.193 -14.294 9.034 1.00 0.00 C ATOM 743 CE LYS A 50 -9.443 -14.488 9.896 1.00 0.00 C ATOM 744 NZ LYS A 50 -8.959 -15.146 11.142 1.00 0.00 N ATOM 0 H LYS A 50 -7.266 -11.940 4.939 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.012 -12.958 5.574 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.810 -12.063 7.526 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -9.502 -12.143 7.977 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -9.552 -14.578 7.380 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.865 -14.502 6.910 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.547 -15.169 9.109 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.618 -13.441 9.395 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.922 -13.534 10.115 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -10.182 -15.106 9.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.762 -15.311 11.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.514 -16.055 10.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.263 -14.532 11.611 1.00 0.00 H new ATOM 758 N LYS A 51 -9.189 -10.364 4.470 1.00 0.00 N ATOM 759 CA LYS A 51 -9.536 -8.946 4.173 1.00 0.00 C ATOM 760 C LYS A 51 -9.250 -8.625 2.704 1.00 0.00 C ATOM 761 O LYS A 51 -8.804 -9.472 1.956 1.00 0.00 O ATOM 762 CB LYS A 51 -8.626 -8.119 5.080 1.00 0.00 C ATOM 763 CG LYS A 51 -9.472 -7.380 6.120 1.00 0.00 C ATOM 764 CD LYS A 51 -8.563 -6.507 6.986 1.00 0.00 C ATOM 765 CE LYS A 51 -9.420 -5.679 7.948 1.00 0.00 C ATOM 766 NZ LYS A 51 -9.647 -4.381 7.250 1.00 0.00 N ATOM 0 H LYS A 51 -8.680 -10.851 3.732 1.00 0.00 H new ATOM 0 HA LYS A 51 -10.592 -8.737 4.346 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.905 -8.768 5.577 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.056 -7.405 4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.222 -6.764 5.624 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.009 -8.095 6.743 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.867 -7.131 7.547 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.964 -5.849 6.356 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.364 -6.180 8.165 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.911 -5.530 8.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.228 -3.761 7.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -8.732 -3.923 7.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.140 -4.552 6.350 1.00 0.00 H new ATOM 780 N PRO A 52 -9.511 -7.397 2.347 1.00 0.00 N ATOM 781 CA PRO A 52 -9.272 -6.942 0.960 1.00 0.00 C ATOM 782 C PRO A 52 -7.782 -6.677 0.744 1.00 0.00 C ATOM 783 O PRO A 52 -7.186 -5.858 1.416 1.00 0.00 O ATOM 784 CB PRO A 52 -10.065 -5.645 0.866 1.00 0.00 C ATOM 785 CG PRO A 52 -10.167 -5.142 2.275 1.00 0.00 C ATOM 786 CD PRO A 52 -10.054 -6.333 3.195 1.00 0.00 C ATOM 0 HA PRO A 52 -9.571 -7.674 0.210 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.561 -4.921 0.225 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.052 -5.817 0.437 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -9.376 -4.422 2.482 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -11.115 -4.627 2.430 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.397 -6.123 4.039 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -11.024 -6.610 3.608 1.00 0.00 H new ATOM 794 N VAL A 53 -7.174 -7.359 -0.184 1.00 0.00 N ATOM 795 CA VAL A 53 -5.722 -7.135 -0.433 1.00 0.00 C ATOM 796 C VAL A 53 -5.530 -5.978 -1.419 1.00 0.00 C ATOM 797 O VAL A 53 -6.129 -5.943 -2.476 1.00 0.00 O ATOM 798 CB VAL A 53 -5.215 -8.445 -1.037 1.00 0.00 C ATOM 799 CG1 VAL A 53 -3.845 -8.210 -1.678 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.087 -9.499 0.066 1.00 0.00 C ATOM 0 H VAL A 53 -7.616 -8.059 -0.779 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.182 -6.872 0.477 1.00 0.00 H new ATOM 0 HB VAL A 53 -5.918 -8.794 -1.794 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.481 -9.142 -2.110 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -3.934 -7.458 -2.462 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.143 -7.863 -0.920 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.726 -10.433 -0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.383 -9.151 0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.061 -9.664 0.526 1.00 0.00 H new ATOM 810 N ARG A 54 -4.696 -5.032 -1.079 1.00 0.00 N ATOM 811 CA ARG A 54 -4.463 -3.879 -1.996 1.00 0.00 C ATOM 812 C ARG A 54 -3.641 -4.331 -3.205 1.00 0.00 C ATOM 813 O ARG A 54 -2.479 -4.664 -3.088 1.00 0.00 O ATOM 814 CB ARG A 54 -3.684 -2.858 -1.165 1.00 0.00 C ATOM 815 CG ARG A 54 -4.305 -1.472 -1.345 1.00 0.00 C ATOM 816 CD ARG A 54 -3.200 -0.444 -1.605 1.00 0.00 C ATOM 817 NE ARG A 54 -3.769 0.858 -1.155 1.00 0.00 N ATOM 818 CZ ARG A 54 -3.458 1.336 0.019 1.00 0.00 C ATOM 819 NH1 ARG A 54 -3.993 0.826 1.094 1.00 0.00 N ATOM 820 NH2 ARG A 54 -2.611 2.324 0.119 1.00 0.00 N ATOM 0 H ARG A 54 -4.167 -5.008 -0.207 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.393 -3.460 -2.380 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.701 -3.141 -0.113 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.639 -2.843 -1.475 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.009 -1.483 -2.177 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.869 -1.197 -0.454 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.294 -0.691 -1.052 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.931 -0.413 -2.661 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.402 1.376 -1.765 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.655 0.053 1.017 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -3.750 1.200 2.011 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -2.192 2.723 -0.721 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.369 2.697 1.037 1.00 0.00 H new ATOM 834 N VAL A 55 -4.235 -4.345 -4.364 1.00 0.00 N ATOM 835 CA VAL A 55 -3.490 -4.777 -5.581 1.00 0.00 C ATOM 836 C VAL A 55 -3.946 -3.963 -6.795 1.00 0.00 C ATOM 837 O VAL A 55 -5.112 -3.660 -6.950 1.00 0.00 O ATOM 838 CB VAL A 55 -3.846 -6.253 -5.764 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.278 -7.065 -4.599 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.368 -6.407 -5.795 1.00 0.00 C ATOM 0 H VAL A 55 -5.206 -4.076 -4.523 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.415 -4.627 -5.481 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.421 -6.616 -6.700 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.532 -8.117 -4.730 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.194 -6.954 -4.573 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.702 -6.703 -3.662 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.625 -7.458 -5.925 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.790 -6.044 -4.858 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.775 -5.828 -6.624 1.00 0.00 H new ATOM 850 N CYS A 56 -3.035 -3.609 -7.658 1.00 0.00 N ATOM 851 CA CYS A 56 -3.422 -2.818 -8.864 1.00 0.00 C ATOM 852 C CYS A 56 -4.677 -3.417 -9.508 1.00 0.00 C ATOM 853 O CYS A 56 -4.943 -4.597 -9.389 1.00 0.00 O ATOM 854 CB CYS A 56 -2.229 -2.922 -9.818 1.00 0.00 C ATOM 855 SG CYS A 56 -1.610 -4.626 -9.860 1.00 0.00 S ATOM 0 H CYS A 56 -2.042 -3.831 -7.583 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.652 -1.782 -8.617 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.526 -2.610 -10.819 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.436 -2.247 -9.496 1.00 0.00 H new ATOM 0 HG CYS A 56 -0.321 -4.615 -10.028 1.00 0.00 H new ATOM 861 N ASP A 57 -5.449 -2.614 -10.189 1.00 0.00 N ATOM 862 CA ASP A 57 -6.685 -3.140 -10.838 1.00 0.00 C ATOM 863 C ASP A 57 -6.394 -4.477 -11.525 1.00 0.00 C ATOM 864 O ASP A 57 -6.983 -5.489 -11.204 1.00 0.00 O ATOM 865 CB ASP A 57 -7.077 -2.081 -11.870 1.00 0.00 C ATOM 866 CG ASP A 57 -8.456 -1.516 -11.522 1.00 0.00 C ATOM 867 OD1 ASP A 57 -9.432 -2.216 -11.734 1.00 0.00 O ATOM 868 OD2 ASP A 57 -8.511 -0.392 -11.051 1.00 0.00 O ATOM 0 H ASP A 57 -5.278 -1.618 -10.324 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.483 -3.320 -10.118 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.337 -1.281 -11.885 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.093 -2.519 -12.868 1.00 0.00 H new ATOM 873 N ALA A 58 -5.487 -4.486 -12.466 1.00 0.00 N ATOM 874 CA ALA A 58 -5.150 -5.755 -13.177 1.00 0.00 C ATOM 875 C ALA A 58 -5.126 -6.922 -12.189 1.00 0.00 C ATOM 876 O ALA A 58 -5.806 -7.914 -12.364 1.00 0.00 O ATOM 877 CB ALA A 58 -3.755 -5.524 -13.753 1.00 0.00 C ATOM 0 H ALA A 58 -4.963 -3.667 -12.774 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.879 -6.002 -13.949 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.433 -6.414 -14.293 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.779 -4.674 -14.435 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.056 -5.319 -12.942 1.00 0.00 H new ATOM 883 N CYS A 59 -4.351 -6.802 -11.146 1.00 0.00 N ATOM 884 CA CYS A 59 -4.283 -7.895 -10.139 1.00 0.00 C ATOM 885 C CYS A 59 -5.672 -8.143 -9.554 1.00 0.00 C ATOM 886 O CYS A 59 -6.139 -9.263 -9.489 1.00 0.00 O ATOM 887 CB CYS A 59 -3.331 -7.383 -9.060 1.00 0.00 C ATOM 888 SG CYS A 59 -1.635 -7.850 -9.485 1.00 0.00 S ATOM 0 H CYS A 59 -3.762 -5.993 -10.949 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.939 -8.837 -10.567 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.411 -6.299 -8.973 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.603 -7.801 -8.091 1.00 0.00 H new ATOM 0 HG CYS A 59 -0.981 -6.798 -9.880 1.00 0.00 H new ATOM 894 N PHE A 60 -6.340 -7.104 -9.131 1.00 0.00 N ATOM 895 CA PHE A 60 -7.701 -7.285 -8.560 1.00 0.00 C ATOM 896 C PHE A 60 -8.503 -8.254 -9.432 1.00 0.00 C ATOM 897 O PHE A 60 -9.388 -8.941 -8.962 1.00 0.00 O ATOM 898 CB PHE A 60 -8.333 -5.893 -8.580 1.00 0.00 C ATOM 899 CG PHE A 60 -9.764 -5.995 -8.118 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.729 -6.571 -8.953 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.126 -5.519 -6.853 1.00 0.00 C ATOM 902 CE1 PHE A 60 -12.056 -6.672 -8.522 1.00 0.00 C ATOM 903 CE2 PHE A 60 -11.453 -5.621 -6.422 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.418 -6.197 -7.256 1.00 0.00 C ATOM 0 H PHE A 60 -6.002 -6.142 -9.157 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.678 -7.701 -7.553 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.776 -5.217 -7.931 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.291 -5.475 -9.586 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -10.449 -6.937 -9.930 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.382 -5.073 -6.210 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -12.801 -7.116 -9.166 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.733 -5.255 -5.445 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.442 -6.275 -6.923 1.00 0.00 H new ATOM 914 N ASN A 61 -8.200 -8.315 -10.701 1.00 0.00 N ATOM 915 CA ASN A 61 -8.944 -9.243 -11.601 1.00 0.00 C ATOM 916 C ASN A 61 -8.412 -10.676 -11.433 1.00 0.00 C ATOM 917 O ASN A 61 -9.170 -11.624 -11.365 1.00 0.00 O ATOM 918 CB ASN A 61 -8.710 -8.685 -13.020 1.00 0.00 C ATOM 919 CG ASN A 61 -7.981 -9.704 -13.909 1.00 0.00 C ATOM 920 OD1 ASN A 61 -8.603 -10.409 -14.678 1.00 0.00 O ATOM 921 ND2 ASN A 61 -6.682 -9.803 -13.834 1.00 0.00 N ATOM 0 H ASN A 61 -7.471 -7.763 -11.153 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.010 -9.299 -11.379 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -9.667 -8.424 -13.472 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -8.125 -7.767 -12.960 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -6.187 -10.473 -14.422 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -6.162 -9.210 -13.187 1.00 0.00 H new ATOM 928 N ASP A 62 -7.117 -10.838 -11.355 1.00 0.00 N ATOM 929 CA ASP A 62 -6.548 -12.207 -11.183 1.00 0.00 C ATOM 930 C ASP A 62 -7.012 -12.790 -9.846 1.00 0.00 C ATOM 931 O ASP A 62 -6.908 -13.975 -9.601 1.00 0.00 O ATOM 932 CB ASP A 62 -5.030 -12.014 -11.191 1.00 0.00 C ATOM 933 CG ASP A 62 -4.357 -13.266 -11.757 1.00 0.00 C ATOM 934 OD1 ASP A 62 -4.333 -14.268 -11.062 1.00 0.00 O ATOM 935 OD2 ASP A 62 -3.876 -13.202 -12.877 1.00 0.00 O ATOM 0 H ASP A 62 -6.431 -10.084 -11.403 1.00 0.00 H new ATOM 0 HA ASP A 62 -6.868 -12.895 -11.965 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -4.767 -11.144 -11.793 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -4.672 -11.822 -10.179 1.00 0.00 H new ATOM 940 N LEU A 63 -7.531 -11.958 -8.984 1.00 0.00 N ATOM 941 CA LEU A 63 -8.014 -12.450 -7.663 1.00 0.00 C ATOM 942 C LEU A 63 -9.481 -12.867 -7.772 1.00 0.00 C ATOM 943 O LEU A 63 -9.897 -13.863 -7.213 1.00 0.00 O ATOM 944 CB LEU A 63 -7.863 -11.257 -6.719 1.00 0.00 C ATOM 945 CG LEU A 63 -6.379 -10.994 -6.462 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.153 -9.496 -6.253 1.00 0.00 C ATOM 947 CD2 LEU A 63 -5.941 -11.755 -5.210 1.00 0.00 C ATOM 0 H LEU A 63 -7.641 -10.956 -9.139 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.458 -13.319 -7.310 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.330 -10.374 -7.155 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.376 -11.457 -5.778 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.795 -11.331 -7.319 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.095 -9.310 -6.070 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.468 -8.953 -7.144 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.735 -9.156 -5.396 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -4.883 -11.570 -5.023 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.525 -11.415 -4.355 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.102 -12.823 -5.358 1.00 0.00 H new ATOM 959 N GLN A 64 -10.267 -12.116 -8.494 1.00 0.00 N ATOM 960 CA GLN A 64 -11.704 -12.475 -8.648 1.00 0.00 C ATOM 961 C GLN A 64 -11.830 -13.962 -8.989 1.00 0.00 C ATOM 962 O GLN A 64 -12.832 -14.591 -8.716 1.00 0.00 O ATOM 963 CB GLN A 64 -12.204 -11.615 -9.808 1.00 0.00 C ATOM 964 CG GLN A 64 -13.088 -10.489 -9.268 1.00 0.00 C ATOM 965 CD GLN A 64 -14.193 -10.179 -10.280 1.00 0.00 C ATOM 966 OE1 GLN A 64 -14.000 -10.448 -11.543 1.00 0.00 O flip ATOM 967 NE2 GLN A 64 -15.244 -9.688 -9.917 1.00 0.00 N flip ATOM 0 H GLN A 64 -9.976 -11.270 -8.983 1.00 0.00 H new ATOM 0 HA GLN A 64 -12.279 -12.302 -7.738 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -11.359 -11.197 -10.355 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -12.767 -12.228 -10.512 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -13.526 -10.782 -8.314 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -12.488 -9.598 -9.084 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -15.395 -9.478 -8.930 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.975 -9.486 -10.599 1.00 0.00 H new ATOM 976 N GLY A 65 -10.814 -14.525 -9.583 1.00 0.00 N ATOM 977 CA GLY A 65 -10.867 -15.970 -9.943 1.00 0.00 C ATOM 978 C GLY A 65 -9.492 -16.604 -9.723 1.00 0.00 C ATOM 979 O GLY A 65 -8.603 -16.335 -10.513 1.00 0.00 O ATOM 980 OXT GLY A 65 -9.353 -17.347 -8.766 1.00 0.00 O ATOM 0 H GLY A 65 -9.949 -14.047 -9.835 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -11.615 -16.479 -9.335 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -11.169 -16.085 -10.984 1.00 0.00 H new