USER MOD reduce.3.24.130724 H: found=0, std=0, add=740, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 743 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 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 67 HIS : no HD1:sc= -1.5 K(o=-2.7,f=-3.3) USER MOD Set 2.2: A 69 HIS : no HD1:sc= -1.21 K(o=-2.7,f=-7!) USER MOD Set 3.1: A 22 GLN : amide:sc= -0.795 X(o=-0.76,f=-1.2) USER MOD Set 3.2: A 25 GLN :FLIP amide:sc= 0.0329 X(o=-1.2,f=-0.76) USER MOD Single : A 11 TYR OH : rot 180:sc= -1.94 USER MOD Single : A 17 ASN : amide:sc= -4.36! C(o=-4.4!,f=-5.4!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.355 USER MOD Single : A 29 GLN : amide:sc= -4.62! C(o=-4.6!,f=-11!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 172:sc= -1.09 (180deg=-1.17) USER MOD Single : A 40 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 32:sc= 0.115 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.093) USER MOD Single : A 66 TYR OH : rot 30:sc= -0.0733 USER MOD Single : A 71 ASN : amide:sc= -5.39! C(o=-5.4!,f=-18!) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 LYS NZ :NH3+ 150:sc= 0.399 (180deg=0.0909) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 ASN : amide:sc= -1.07! C(o=-1.1!,f=-1.7!) USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 CYS SG : rot 12:sc= -0.0164 USER MOD Single : A 86 SER OG : rot 180:sc= -0.605 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 HIS : no HE2:sc= 1.01 K(o=1,f=-3.9!) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 94 HIS :FLIP no HD1:sc= -0.871 F(o=-1.4,f=-0.87) USER MOD Single : A 95 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 96 HIS : no HD1:sc= -0.0918 X(o=-0.092,f=0.0081) USER MOD Single : A 97 ASN : amide:sc=-0.00577 X(o=-0.0058,f=-0.0058) USER MOD Single : A 98 SER OG : rot 180:sc= 0 USER MOD Single : A 101 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 107 HIS : no HD1:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 110 SER OG : rot -123:sc= 0.444 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 2.315 -12.405 -6.543 1.00 0.00 N ATOM 67 CA LEU A 8 2.423 -10.983 -6.240 1.00 0.00 C ATOM 68 C LEU A 8 3.719 -10.403 -6.798 1.00 0.00 C ATOM 69 O LEU A 8 4.017 -9.224 -6.606 1.00 0.00 O ATOM 70 CB LEU A 8 2.358 -10.757 -4.728 1.00 0.00 C ATOM 71 CG LEU A 8 1.044 -11.138 -4.048 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.147 -10.951 -2.542 1.00 0.00 C ATOM 73 CD2 LEU A 8 -0.107 -10.315 -4.611 1.00 0.00 C ATOM 0 HA LEU A 8 1.585 -10.472 -6.714 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.163 -11.324 -4.261 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.554 -9.703 -4.530 1.00 0.00 H new ATOM 0 HG LEU A 8 0.846 -12.191 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.201 -11.227 -2.076 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.943 -11.584 -2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.370 -9.908 -2.319 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.035 -10.600 -4.115 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.085 -9.256 -4.440 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.197 -10.499 -5.682 1.00 0.00 H new ATOM 85 N ASP A 9 4.484 -11.239 -7.490 1.00 0.00 N ATOM 86 CA ASP A 9 5.747 -10.809 -8.079 1.00 0.00 C ATOM 87 C ASP A 9 5.530 -10.246 -9.480 1.00 0.00 C ATOM 88 O ASP A 9 6.435 -9.654 -10.069 1.00 0.00 O ATOM 89 CB ASP A 9 6.733 -11.978 -8.134 1.00 0.00 C ATOM 90 CG ASP A 9 6.260 -13.092 -9.046 1.00 0.00 C ATOM 91 OD1 ASP A 9 5.390 -13.880 -8.619 1.00 0.00 O ATOM 92 OD2 ASP A 9 6.759 -13.176 -10.187 1.00 0.00 O ATOM 0 H ASP A 9 4.252 -12.218 -7.657 1.00 0.00 H new ATOM 0 HA ASP A 9 6.163 -10.021 -7.450 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.702 -11.616 -8.479 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.880 -12.373 -7.129 1.00 0.00 H new ATOM 97 N ASP A 10 4.325 -10.434 -10.007 1.00 0.00 N ATOM 98 CA ASP A 10 3.988 -9.944 -11.339 1.00 0.00 C ATOM 99 C ASP A 10 3.140 -8.678 -11.254 1.00 0.00 C ATOM 100 O ASP A 10 2.104 -8.568 -11.911 1.00 0.00 O ATOM 101 CB ASP A 10 3.241 -11.021 -12.127 1.00 0.00 C ATOM 102 CG ASP A 10 4.161 -12.122 -12.618 1.00 0.00 C ATOM 103 OD1 ASP A 10 5.084 -11.818 -13.402 1.00 0.00 O ATOM 104 OD2 ASP A 10 3.957 -13.287 -12.218 1.00 0.00 O ATOM 0 H ASP A 10 3.565 -10.922 -9.532 1.00 0.00 H new ATOM 0 HA ASP A 10 4.916 -9.704 -11.857 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.464 -11.455 -11.497 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.741 -10.562 -12.980 1.00 0.00 H new ATOM 109 N TYR A 11 3.587 -7.727 -10.442 1.00 0.00 N ATOM 110 CA TYR A 11 2.868 -6.471 -10.268 1.00 0.00 C ATOM 111 C TYR A 11 3.828 -5.285 -10.302 1.00 0.00 C ATOM 112 O TYR A 11 5.034 -5.454 -10.470 1.00 0.00 O ATOM 113 CB TYR A 11 2.095 -6.479 -8.949 1.00 0.00 C ATOM 114 CG TYR A 11 0.823 -7.295 -8.996 1.00 0.00 C ATOM 115 CD1 TYR A 11 -0.360 -6.746 -9.474 1.00 0.00 C ATOM 116 CD2 TYR A 11 0.805 -8.615 -8.563 1.00 0.00 C ATOM 117 CE1 TYR A 11 -1.524 -7.488 -9.519 1.00 0.00 C ATOM 118 CE2 TYR A 11 -0.355 -9.365 -8.606 1.00 0.00 C ATOM 119 CZ TYR A 11 -1.517 -8.796 -9.084 1.00 0.00 C ATOM 120 OH TYR A 11 -2.674 -9.539 -9.128 1.00 0.00 O ATOM 0 H TYR A 11 4.444 -7.802 -9.894 1.00 0.00 H new ATOM 0 HA TYR A 11 2.163 -6.368 -11.093 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.739 -6.872 -8.163 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.848 -5.453 -8.676 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.370 -5.722 -9.816 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.713 -9.063 -8.186 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.435 -7.046 -9.893 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.352 -10.391 -8.267 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.497 -10.440 -8.786 1.00 0.00 H new ATOM 130 N ASP A 12 3.280 -4.085 -10.141 1.00 0.00 N ATOM 131 CA ASP A 12 4.086 -2.870 -10.150 1.00 0.00 C ATOM 132 C ASP A 12 4.153 -2.251 -8.758 1.00 0.00 C ATOM 133 O ASP A 12 5.195 -1.746 -8.343 1.00 0.00 O ATOM 134 CB ASP A 12 3.511 -1.859 -11.144 1.00 0.00 C ATOM 135 CG ASP A 12 3.921 -2.154 -12.574 1.00 0.00 C ATOM 136 OD1 ASP A 12 5.118 -2.432 -12.802 1.00 0.00 O ATOM 137 OD2 ASP A 12 3.047 -2.107 -13.463 1.00 0.00 O ATOM 0 H ASP A 12 2.282 -3.928 -10.003 1.00 0.00 H new ATOM 0 HA ASP A 12 5.097 -3.137 -10.458 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.423 -1.863 -11.073 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.845 -0.857 -10.873 1.00 0.00 H new ATOM 142 N TRP A 13 3.035 -2.294 -8.042 1.00 0.00 N ATOM 143 CA TRP A 13 2.967 -1.738 -6.696 1.00 0.00 C ATOM 144 C TRP A 13 3.561 -2.702 -5.677 1.00 0.00 C ATOM 145 O TRP A 13 3.676 -2.378 -4.494 1.00 0.00 O ATOM 146 CB TRP A 13 1.517 -1.415 -6.328 1.00 0.00 C ATOM 147 CG TRP A 13 0.528 -2.373 -6.918 1.00 0.00 C ATOM 148 CD1 TRP A 13 -0.238 -2.178 -8.032 1.00 0.00 C ATOM 149 CD2 TRP A 13 0.196 -3.676 -6.425 1.00 0.00 C ATOM 150 NE1 TRP A 13 -1.027 -3.280 -8.260 1.00 0.00 N ATOM 151 CE2 TRP A 13 -0.778 -4.213 -7.288 1.00 0.00 C ATOM 152 CE3 TRP A 13 0.629 -4.440 -5.338 1.00 0.00 C ATOM 153 CZ2 TRP A 13 -1.324 -5.479 -7.097 1.00 0.00 C ATOM 154 CZ3 TRP A 13 0.084 -5.696 -5.148 1.00 0.00 C ATOM 155 CH2 TRP A 13 -0.883 -6.206 -6.024 1.00 0.00 C ATOM 0 H TRP A 13 2.163 -2.708 -8.371 1.00 0.00 H new ATOM 0 HA TRP A 13 3.552 -0.818 -6.680 1.00 0.00 H new ATOM 0 HB2 TRP A 13 1.415 -1.421 -5.243 1.00 0.00 H new ATOM 0 HB3 TRP A 13 1.280 -0.406 -6.665 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -0.225 -1.288 -8.644 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.690 -3.386 -9.028 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.376 -4.056 -4.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -2.069 -5.874 -7.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.409 -6.294 -4.310 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.288 -7.192 -5.850 1.00 0.00 H new ATOM 166 N PHE A 14 3.936 -3.890 -6.141 1.00 0.00 N ATOM 167 CA PHE A 14 4.518 -4.903 -5.268 1.00 0.00 C ATOM 168 C PHE A 14 6.040 -4.798 -5.253 1.00 0.00 C ATOM 169 O PHE A 14 6.695 -4.976 -6.280 1.00 0.00 O ATOM 170 CB PHE A 14 4.095 -6.301 -5.723 1.00 0.00 C ATOM 171 CG PHE A 14 4.583 -7.398 -4.820 1.00 0.00 C ATOM 172 CD1 PHE A 14 5.833 -7.966 -5.012 1.00 0.00 C ATOM 173 CD2 PHE A 14 3.793 -7.860 -3.780 1.00 0.00 C ATOM 174 CE1 PHE A 14 6.283 -8.976 -4.182 1.00 0.00 C ATOM 175 CE2 PHE A 14 4.240 -8.870 -2.947 1.00 0.00 C ATOM 176 CZ PHE A 14 5.487 -9.428 -3.149 1.00 0.00 C ATOM 0 H PHE A 14 3.847 -4.175 -7.116 1.00 0.00 H new ATOM 0 HA PHE A 14 4.150 -4.731 -4.256 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.007 -6.343 -5.778 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.472 -6.476 -6.731 1.00 0.00 H new ATOM 0 HD1 PHE A 14 6.461 -7.616 -5.818 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.817 -7.427 -3.618 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.258 -9.412 -4.342 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.615 -9.222 -2.140 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.839 -10.216 -2.500 1.00 0.00 H new ATOM 186 N ALA A 15 6.596 -4.510 -4.082 1.00 0.00 N ATOM 187 CA ALA A 15 8.040 -4.383 -3.932 1.00 0.00 C ATOM 188 C ALA A 15 8.635 -5.628 -3.281 1.00 0.00 C ATOM 189 O ALA A 15 9.468 -6.312 -3.874 1.00 0.00 O ATOM 190 CB ALA A 15 8.379 -3.145 -3.114 1.00 0.00 C ATOM 0 H ALA A 15 6.068 -4.360 -3.222 1.00 0.00 H new ATOM 0 HA ALA A 15 8.476 -4.279 -4.925 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.461 -3.063 -3.010 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.995 -2.259 -3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.925 -3.226 -2.127 1.00 0.00 H new ATOM 196 N GLY A 16 8.203 -5.915 -2.056 1.00 0.00 N ATOM 197 CA GLY A 16 8.705 -7.077 -1.346 1.00 0.00 C ATOM 198 C GLY A 16 10.212 -7.051 -1.184 1.00 0.00 C ATOM 199 O GLY A 16 10.900 -6.274 -1.845 1.00 0.00 O ATOM 0 H GLY A 16 7.515 -5.364 -1.543 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.238 -7.128 -0.363 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.416 -7.980 -1.883 1.00 0.00 H new ATOM 203 N ASN A 17 10.725 -7.901 -0.301 1.00 0.00 N ATOM 204 CA ASN A 17 12.161 -7.970 -0.052 1.00 0.00 C ATOM 205 C ASN A 17 12.753 -6.574 0.106 1.00 0.00 C ATOM 206 O ASN A 17 13.912 -6.338 -0.241 1.00 0.00 O ATOM 207 CB ASN A 17 12.862 -8.708 -1.194 1.00 0.00 C ATOM 208 CG ASN A 17 12.459 -8.181 -2.557 1.00 0.00 C ATOM 209 OD1 ASN A 17 11.419 -8.556 -3.099 1.00 0.00 O ATOM 210 ND2 ASN A 17 13.284 -7.305 -3.120 1.00 0.00 N ATOM 0 H ASN A 17 10.169 -8.551 0.254 1.00 0.00 H new ATOM 0 HA ASN A 17 12.318 -8.519 0.877 1.00 0.00 H new ATOM 0 HB2 ASN A 17 13.941 -8.613 -1.076 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.627 -9.771 -1.134 1.00 0.00 H new ATOM 0 HD21 ASN A 17 13.066 -6.916 -4.037 1.00 0.00 H new ATOM 0 HD22 ASN A 17 14.136 -7.022 -2.635 1.00 0.00 H new ATOM 217 N ILE A 18 11.953 -5.653 0.631 1.00 0.00 N ATOM 218 CA ILE A 18 12.399 -4.280 0.835 1.00 0.00 C ATOM 219 C ILE A 18 12.608 -3.986 2.317 1.00 0.00 C ATOM 220 O ILE A 18 11.889 -4.505 3.171 1.00 0.00 O ATOM 221 CB ILE A 18 11.391 -3.268 0.259 1.00 0.00 C ATOM 222 CG1 ILE A 18 10.133 -3.219 1.127 1.00 0.00 C ATOM 223 CG2 ILE A 18 11.037 -3.632 -1.175 1.00 0.00 C ATOM 224 CD1 ILE A 18 9.103 -2.221 0.643 1.00 0.00 C ATOM 0 H ILE A 18 10.992 -5.832 0.923 1.00 0.00 H new ATOM 0 HA ILE A 18 13.347 -4.174 0.308 1.00 0.00 H new ATOM 0 HB ILE A 18 11.850 -2.279 0.260 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.681 -4.211 1.154 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.416 -2.970 2.150 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.324 -2.908 -1.569 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.939 -3.622 -1.786 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.594 -4.628 -1.199 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.238 -2.240 1.306 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.537 -1.221 0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.791 -2.482 -0.368 1.00 0.00 H new ATOM 236 N SER A 19 13.594 -3.146 2.615 1.00 0.00 N ATOM 237 CA SER A 19 13.899 -2.783 3.994 1.00 0.00 C ATOM 238 C SER A 19 13.295 -1.426 4.344 1.00 0.00 C ATOM 239 O SER A 19 12.614 -0.808 3.527 1.00 0.00 O ATOM 240 CB SER A 19 15.413 -2.752 4.213 1.00 0.00 C ATOM 241 OG SER A 19 15.921 -4.054 4.448 1.00 0.00 O ATOM 0 H SER A 19 14.195 -2.704 1.920 1.00 0.00 H new ATOM 0 HA SER A 19 13.460 -3.537 4.648 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.901 -2.320 3.339 1.00 0.00 H new ATOM 0 HB3 SER A 19 15.648 -2.108 5.061 1.00 0.00 H new ATOM 0 HG SER A 19 16.891 -4.007 4.583 1.00 0.00 H new ATOM 247 N ARG A 20 13.549 -0.971 5.567 1.00 0.00 N ATOM 248 CA ARG A 20 13.031 0.312 6.027 1.00 0.00 C ATOM 249 C ARG A 20 13.630 1.461 5.222 1.00 0.00 C ATOM 250 O ARG A 20 13.034 2.533 5.113 1.00 0.00 O ATOM 251 CB ARG A 20 13.333 0.504 7.514 1.00 0.00 C ATOM 252 CG ARG A 20 12.406 1.493 8.201 1.00 0.00 C ATOM 253 CD ARG A 20 12.722 1.615 9.684 1.00 0.00 C ATOM 254 NE ARG A 20 12.770 0.312 10.342 1.00 0.00 N ATOM 255 CZ ARG A 20 13.311 0.113 11.540 1.00 0.00 C ATOM 256 NH1 ARG A 20 13.845 1.128 12.206 1.00 0.00 N ATOM 257 NH2 ARG A 20 13.317 -1.102 12.072 1.00 0.00 N ATOM 0 H ARG A 20 14.110 -1.471 6.256 1.00 0.00 H new ATOM 0 HA ARG A 20 11.951 0.313 5.880 1.00 0.00 H new ATOM 0 HB2 ARG A 20 13.260 -0.460 8.018 1.00 0.00 H new ATOM 0 HB3 ARG A 20 14.362 0.845 7.626 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.498 2.470 7.727 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.372 1.173 8.073 1.00 0.00 H new ATOM 0 HD2 ARG A 20 13.679 2.120 9.810 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.967 2.237 10.166 1.00 0.00 H new ATOM 0 HE ARG A 20 12.367 -0.489 9.856 1.00 0.00 H new ATOM 0 HH11 ARG A 20 13.841 2.063 11.799 1.00 0.00 H new ATOM 0 HH12 ARG A 20 14.260 0.973 13.125 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.906 -1.884 11.562 1.00 0.00 H new ATOM 0 HH22 ARG A 20 13.732 -1.254 12.991 1.00 0.00 H new ATOM 271 N SER A 21 14.813 1.231 4.662 1.00 0.00 N ATOM 272 CA SER A 21 15.495 2.248 3.871 1.00 0.00 C ATOM 273 C SER A 21 14.948 2.287 2.446 1.00 0.00 C ATOM 274 O SER A 21 14.666 3.356 1.908 1.00 0.00 O ATOM 275 CB SER A 21 17.001 1.979 3.844 1.00 0.00 C ATOM 276 OG SER A 21 17.721 3.140 3.465 1.00 0.00 O ATOM 0 H SER A 21 15.319 0.349 4.742 1.00 0.00 H new ATOM 0 HA SER A 21 15.314 3.216 4.337 1.00 0.00 H new ATOM 0 HB2 SER A 21 17.332 1.648 4.828 1.00 0.00 H new ATOM 0 HB3 SER A 21 17.216 1.170 3.146 1.00 0.00 H new ATOM 0 HG SER A 21 18.681 2.942 3.457 1.00 0.00 H new ATOM 282 N GLN A 22 14.802 1.111 1.844 1.00 0.00 N ATOM 283 CA GLN A 22 14.290 1.009 0.483 1.00 0.00 C ATOM 284 C GLN A 22 12.823 1.423 0.420 1.00 0.00 C ATOM 285 O GLN A 22 12.443 2.278 -0.378 1.00 0.00 O ATOM 286 CB GLN A 22 14.451 -0.419 -0.040 1.00 0.00 C ATOM 287 CG GLN A 22 15.783 -0.667 -0.731 1.00 0.00 C ATOM 288 CD GLN A 22 16.145 0.432 -1.712 1.00 0.00 C ATOM 289 OE1 GLN A 22 15.675 0.442 -2.851 1.00 0.00 O ATOM 290 NE2 GLN A 22 16.982 1.364 -1.276 1.00 0.00 N ATOM 0 H GLN A 22 15.031 0.216 2.277 1.00 0.00 H new ATOM 0 HA GLN A 22 14.867 1.686 -0.146 1.00 0.00 H new ATOM 0 HB2 GLN A 22 14.347 -1.116 0.792 1.00 0.00 H new ATOM 0 HB3 GLN A 22 13.643 -0.635 -0.739 1.00 0.00 H new ATOM 0 HG2 GLN A 22 16.568 -0.751 0.021 1.00 0.00 H new ATOM 0 HG3 GLN A 22 15.743 -1.620 -1.258 1.00 0.00 H new ATOM 0 HE21 GLN A 22 17.347 1.317 -0.325 1.00 0.00 H new ATOM 0 HE22 GLN A 22 17.260 2.128 -1.892 1.00 0.00 H new ATOM 299 N SER A 23 12.004 0.810 1.269 1.00 0.00 N ATOM 300 CA SER A 23 10.578 1.111 1.308 1.00 0.00 C ATOM 301 C SER A 23 10.341 2.619 1.321 1.00 0.00 C ATOM 302 O SER A 23 9.566 3.143 0.522 1.00 0.00 O ATOM 303 CB SER A 23 9.933 0.472 2.538 1.00 0.00 C ATOM 304 OG SER A 23 10.250 1.195 3.715 1.00 0.00 O ATOM 0 H SER A 23 12.304 0.102 1.939 1.00 0.00 H new ATOM 0 HA SER A 23 10.120 0.696 0.410 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.851 0.438 2.409 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.275 -0.558 2.637 1.00 0.00 H new ATOM 0 HG SER A 23 9.824 0.767 4.487 1.00 0.00 H new ATOM 310 N GLU A 24 11.016 3.309 2.236 1.00 0.00 N ATOM 311 CA GLU A 24 10.878 4.756 2.354 1.00 0.00 C ATOM 312 C GLU A 24 11.599 5.466 1.211 1.00 0.00 C ATOM 313 O GLU A 24 10.976 6.167 0.413 1.00 0.00 O ATOM 314 CB GLU A 24 11.434 5.235 3.696 1.00 0.00 C ATOM 315 CG GLU A 24 10.546 4.890 4.880 1.00 0.00 C ATOM 316 CD GLU A 24 11.158 5.298 6.207 1.00 0.00 C ATOM 317 OE1 GLU A 24 11.226 6.514 6.481 1.00 0.00 O ATOM 318 OE2 GLU A 24 11.569 4.400 6.971 1.00 0.00 O ATOM 0 H GLU A 24 11.662 2.890 2.905 1.00 0.00 H new ATOM 0 HA GLU A 24 9.817 5.000 2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.419 4.794 3.850 1.00 0.00 H new ATOM 0 HB3 GLU A 24 11.571 6.316 3.658 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.581 5.384 4.762 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.356 3.817 4.886 1.00 0.00 H new ATOM 325 N GLN A 25 12.912 5.279 1.139 1.00 0.00 N ATOM 326 CA GLN A 25 13.717 5.902 0.096 1.00 0.00 C ATOM 327 C GLN A 25 12.988 5.874 -1.244 1.00 0.00 C ATOM 328 O GLN A 25 12.760 6.915 -1.862 1.00 0.00 O ATOM 329 CB GLN A 25 15.067 5.193 -0.030 1.00 0.00 C ATOM 330 CG GLN A 25 15.936 5.734 -1.153 1.00 0.00 C ATOM 331 CD GLN A 25 17.164 4.882 -1.402 1.00 0.00 C ATOM 332 OE1 GLN A 25 17.260 4.317 -2.600 1.00 0.00 O flip ATOM 333 NE2 GLN A 25 18.018 4.733 -0.528 1.00 0.00 N flip ATOM 0 H GLN A 25 13.442 4.701 1.791 1.00 0.00 H new ATOM 0 HA GLN A 25 13.886 6.942 0.376 1.00 0.00 H new ATOM 0 HB2 GLN A 25 15.606 5.286 0.913 1.00 0.00 H new ATOM 0 HB3 GLN A 25 14.895 4.129 -0.195 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.347 5.791 -2.068 1.00 0.00 H new ATOM 0 HG3 GLN A 25 16.247 6.750 -0.910 1.00 0.00 H new ATOM 0 HE21 GLN A 25 17.904 5.186 0.379 1.00 0.00 H new ATOM 0 HE22 GLN A 25 18.840 4.157 -0.711 1.00 0.00 H new ATOM 342 N LEU A 26 12.624 4.676 -1.688 1.00 0.00 N ATOM 343 CA LEU A 26 11.920 4.511 -2.954 1.00 0.00 C ATOM 344 C LEU A 26 10.689 5.410 -3.015 1.00 0.00 C ATOM 345 O LEU A 26 10.401 6.018 -4.047 1.00 0.00 O ATOM 346 CB LEU A 26 11.508 3.050 -3.146 1.00 0.00 C ATOM 347 CG LEU A 26 12.650 2.033 -3.207 1.00 0.00 C ATOM 348 CD1 LEU A 26 12.123 0.626 -2.974 1.00 0.00 C ATOM 349 CD2 LEU A 26 13.370 2.121 -4.544 1.00 0.00 C ATOM 0 H LEU A 26 12.805 3.805 -1.190 1.00 0.00 H new ATOM 0 HA LEU A 26 12.598 4.799 -3.757 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.843 2.771 -2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.931 2.974 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 26 13.364 2.267 -2.417 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.949 -0.084 -3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.653 0.572 -1.992 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.389 0.381 -3.742 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.179 1.391 -4.570 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.667 1.913 -5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.781 3.123 -4.671 1.00 0.00 H new ATOM 361 N LEU A 27 9.968 5.492 -1.903 1.00 0.00 N ATOM 362 CA LEU A 27 8.769 6.319 -1.828 1.00 0.00 C ATOM 363 C LEU A 27 9.127 7.801 -1.867 1.00 0.00 C ATOM 364 O LEU A 27 8.283 8.645 -2.170 1.00 0.00 O ATOM 365 CB LEU A 27 7.988 6.005 -0.551 1.00 0.00 C ATOM 366 CG LEU A 27 7.071 4.783 -0.608 1.00 0.00 C ATOM 367 CD1 LEU A 27 6.683 4.339 0.794 1.00 0.00 C ATOM 368 CD2 LEU A 27 5.830 5.085 -1.435 1.00 0.00 C ATOM 0 H LEU A 27 10.193 4.996 -1.041 1.00 0.00 H new ATOM 0 HA LEU A 27 8.146 6.091 -2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.701 5.862 0.261 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.384 6.876 -0.295 1.00 0.00 H new ATOM 0 HG LEU A 27 7.614 3.969 -1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.030 3.468 0.732 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.581 4.080 1.355 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.159 5.150 1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.189 4.204 -1.464 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.286 5.915 -0.984 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.125 5.353 -2.449 1.00 0.00 H new ATOM 380 N ARG A 28 10.382 8.110 -1.562 1.00 0.00 N ATOM 381 CA ARG A 28 10.851 9.491 -1.563 1.00 0.00 C ATOM 382 C ARG A 28 11.355 9.892 -2.946 1.00 0.00 C ATOM 383 O ARG A 28 10.859 10.847 -3.543 1.00 0.00 O ATOM 384 CB ARG A 28 11.965 9.674 -0.531 1.00 0.00 C ATOM 385 CG ARG A 28 11.455 9.966 0.871 1.00 0.00 C ATOM 386 CD ARG A 28 12.526 9.708 1.920 1.00 0.00 C ATOM 387 NE ARG A 28 12.033 9.940 3.274 1.00 0.00 N ATOM 388 CZ ARG A 28 12.563 9.379 4.355 1.00 0.00 C ATOM 389 NH1 ARG A 28 13.598 8.558 4.240 1.00 0.00 N ATOM 390 NH2 ARG A 28 12.058 9.638 5.555 1.00 0.00 N ATOM 0 H ARG A 28 11.093 7.423 -1.311 1.00 0.00 H new ATOM 0 HA ARG A 28 10.011 10.134 -1.300 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.577 8.772 -0.505 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.614 10.490 -0.850 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.128 11.004 0.931 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.584 9.345 1.079 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.878 8.680 1.834 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.382 10.355 1.730 1.00 0.00 H new ATOM 0 HE ARG A 28 11.238 10.567 3.397 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.989 8.356 3.320 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.003 8.129 5.072 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.262 10.269 5.648 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.466 9.206 6.384 1.00 0.00 H new ATOM 404 N GLN A 29 12.341 9.156 -3.449 1.00 0.00 N ATOM 405 CA GLN A 29 12.911 9.438 -4.761 1.00 0.00 C ATOM 406 C GLN A 29 11.817 9.771 -5.770 1.00 0.00 C ATOM 407 O GLN A 29 12.042 10.518 -6.722 1.00 0.00 O ATOM 408 CB GLN A 29 13.727 8.241 -5.252 1.00 0.00 C ATOM 409 CG GLN A 29 12.882 7.021 -5.582 1.00 0.00 C ATOM 410 CD GLN A 29 13.697 5.888 -6.175 1.00 0.00 C ATOM 411 OE1 GLN A 29 13.718 4.779 -5.641 1.00 0.00 O ATOM 412 NE2 GLN A 29 14.373 6.163 -7.284 1.00 0.00 N ATOM 0 H GLN A 29 12.761 8.361 -2.968 1.00 0.00 H new ATOM 0 HA GLN A 29 13.567 10.303 -4.667 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.288 8.534 -6.139 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.456 7.971 -4.488 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.387 6.671 -4.676 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.099 7.306 -6.284 1.00 0.00 H new ATOM 0 HE21 GLN A 29 14.326 7.097 -7.692 1.00 0.00 H new ATOM 0 HE22 GLN A 29 14.939 5.440 -7.728 1.00 0.00 H new ATOM 421 N LYS A 30 10.631 9.210 -5.556 1.00 0.00 N ATOM 422 CA LYS A 30 9.500 9.448 -6.445 1.00 0.00 C ATOM 423 C LYS A 30 8.979 10.872 -6.293 1.00 0.00 C ATOM 424 O LYS A 30 8.651 11.532 -7.279 1.00 0.00 O ATOM 425 CB LYS A 30 8.378 8.449 -6.155 1.00 0.00 C ATOM 426 CG LYS A 30 7.385 8.300 -7.295 1.00 0.00 C ATOM 427 CD LYS A 30 7.957 7.463 -8.426 1.00 0.00 C ATOM 428 CE LYS A 30 7.758 5.976 -8.174 1.00 0.00 C ATOM 429 NZ LYS A 30 8.159 5.155 -9.350 1.00 0.00 N ATOM 0 H LYS A 30 10.429 8.587 -4.774 1.00 0.00 H new ATOM 0 HA LYS A 30 9.842 9.313 -7.471 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.817 7.475 -5.938 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.844 8.765 -5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.471 7.836 -6.924 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.112 9.286 -7.672 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.478 7.741 -9.365 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.020 7.676 -8.536 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.342 5.674 -7.304 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.711 5.785 -7.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.008 4.148 -9.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.585 5.425 -10.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.164 5.318 -9.560 1.00 0.00 H new ATOM 443 N GLY A 31 8.907 11.343 -5.052 1.00 0.00 N ATOM 444 CA GLY A 31 8.426 12.687 -4.795 1.00 0.00 C ATOM 445 C GLY A 31 7.065 12.945 -5.412 1.00 0.00 C ATOM 446 O GLY A 31 6.854 13.967 -6.065 1.00 0.00 O ATOM 0 H GLY A 31 9.173 10.817 -4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.370 12.850 -3.719 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.143 13.407 -5.189 1.00 0.00 H new ATOM 450 N LYS A 32 6.140 12.014 -5.207 1.00 0.00 N ATOM 451 CA LYS A 32 4.791 12.143 -5.748 1.00 0.00 C ATOM 452 C LYS A 32 3.746 11.888 -4.669 1.00 0.00 C ATOM 453 O LYS A 32 3.247 10.772 -4.528 1.00 0.00 O ATOM 454 CB LYS A 32 4.591 11.167 -6.910 1.00 0.00 C ATOM 455 CG LYS A 32 5.363 11.545 -8.162 1.00 0.00 C ATOM 456 CD LYS A 32 5.191 10.507 -9.258 1.00 0.00 C ATOM 457 CE LYS A 32 6.326 10.568 -10.268 1.00 0.00 C ATOM 458 NZ LYS A 32 5.911 10.056 -11.603 1.00 0.00 N ATOM 0 H LYS A 32 6.299 11.161 -4.670 1.00 0.00 H new ATOM 0 HA LYS A 32 4.668 13.163 -6.113 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.896 10.170 -6.592 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.529 11.114 -7.150 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.021 12.515 -8.522 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.421 11.649 -7.921 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.150 9.512 -8.815 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.241 10.668 -9.767 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.670 11.598 -10.365 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.170 9.983 -9.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.713 10.115 -12.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.607 9.065 -11.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.123 10.630 -11.965 1.00 0.00 H new ATOM 472 N GLU A 33 3.416 12.929 -3.911 1.00 0.00 N ATOM 473 CA GLU A 33 2.428 12.816 -2.845 1.00 0.00 C ATOM 474 C GLU A 33 1.300 11.870 -3.247 1.00 0.00 C ATOM 475 O GLU A 33 0.457 12.210 -4.076 1.00 0.00 O ATOM 476 CB GLU A 33 1.856 14.192 -2.500 1.00 0.00 C ATOM 477 CG GLU A 33 2.818 15.073 -1.720 1.00 0.00 C ATOM 478 CD GLU A 33 3.896 15.681 -2.597 1.00 0.00 C ATOM 479 OE1 GLU A 33 3.581 16.622 -3.356 1.00 0.00 O ATOM 480 OE2 GLU A 33 5.052 15.215 -2.526 1.00 0.00 O ATOM 0 H GLU A 33 3.819 13.860 -4.016 1.00 0.00 H new ATOM 0 HA GLU A 33 2.926 12.408 -1.966 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.576 14.701 -3.422 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.943 14.061 -1.919 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.259 15.871 -1.232 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.286 14.484 -0.931 1.00 0.00 H new ATOM 487 N GLY A 34 1.292 10.680 -2.653 1.00 0.00 N ATOM 488 CA GLY A 34 0.265 9.704 -2.962 1.00 0.00 C ATOM 489 C GLY A 34 0.839 8.334 -3.267 1.00 0.00 C ATOM 490 O GLY A 34 0.187 7.316 -3.039 1.00 0.00 O ATOM 0 H GLY A 34 1.979 10.375 -1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.423 9.627 -2.120 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.315 10.050 -3.818 1.00 0.00 H new ATOM 494 N ALA A 35 2.062 8.309 -3.786 1.00 0.00 N ATOM 495 CA ALA A 35 2.725 7.055 -4.121 1.00 0.00 C ATOM 496 C ALA A 35 2.437 5.985 -3.074 1.00 0.00 C ATOM 497 O ALA A 35 2.155 6.295 -1.916 1.00 0.00 O ATOM 498 CB ALA A 35 4.224 7.270 -4.260 1.00 0.00 C ATOM 0 H ALA A 35 2.614 9.144 -3.984 1.00 0.00 H new ATOM 0 HA ALA A 35 2.329 6.708 -5.076 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.705 6.325 -4.510 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.416 7.995 -5.051 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.627 7.644 -3.319 1.00 0.00 H new ATOM 504 N PHE A 36 2.507 4.724 -3.488 1.00 0.00 N ATOM 505 CA PHE A 36 2.252 3.607 -2.586 1.00 0.00 C ATOM 506 C PHE A 36 3.023 2.365 -3.025 1.00 0.00 C ATOM 507 O PHE A 36 3.575 2.322 -4.124 1.00 0.00 O ATOM 508 CB PHE A 36 0.755 3.299 -2.532 1.00 0.00 C ATOM 509 CG PHE A 36 0.293 2.376 -3.623 1.00 0.00 C ATOM 510 CD1 PHE A 36 0.298 2.790 -4.946 1.00 0.00 C ATOM 511 CD2 PHE A 36 -0.146 1.096 -3.327 1.00 0.00 C ATOM 512 CE1 PHE A 36 -0.127 1.942 -5.952 1.00 0.00 C ATOM 513 CE2 PHE A 36 -0.572 0.244 -4.329 1.00 0.00 C ATOM 514 CZ PHE A 36 -0.562 0.668 -5.643 1.00 0.00 C ATOM 0 H PHE A 36 2.738 4.450 -4.443 1.00 0.00 H new ATOM 0 HA PHE A 36 2.594 3.892 -1.591 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.519 2.853 -1.566 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.197 4.233 -2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.637 3.785 -5.193 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -0.156 0.759 -2.301 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -0.119 2.276 -6.979 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -0.912 -0.751 -4.084 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.894 0.005 -6.428 1.00 0.00 H new ATOM 524 N MET A 37 3.056 1.359 -2.158 1.00 0.00 N ATOM 525 CA MET A 37 3.758 0.116 -2.457 1.00 0.00 C ATOM 526 C MET A 37 3.284 -1.009 -1.543 1.00 0.00 C ATOM 527 O MET A 37 2.484 -0.788 -0.634 1.00 0.00 O ATOM 528 CB MET A 37 5.268 0.310 -2.306 1.00 0.00 C ATOM 529 CG MET A 37 5.750 0.236 -0.866 1.00 0.00 C ATOM 530 SD MET A 37 7.231 1.222 -0.578 1.00 0.00 S ATOM 531 CE MET A 37 8.280 0.657 -1.915 1.00 0.00 C ATOM 0 H MET A 37 2.605 1.380 -1.243 1.00 0.00 H new ATOM 0 HA MET A 37 3.536 -0.160 -3.488 1.00 0.00 H new ATOM 0 HB2 MET A 37 5.784 -0.450 -2.893 1.00 0.00 H new ATOM 0 HB3 MET A 37 5.545 1.278 -2.724 1.00 0.00 H new ATOM 0 HG2 MET A 37 4.956 0.579 -0.203 1.00 0.00 H new ATOM 0 HG3 MET A 37 5.954 -0.803 -0.608 1.00 0.00 H new ATOM 0 HE1 MET A 37 9.177 1.274 -1.959 1.00 0.00 H new ATOM 0 HE2 MET A 37 8.562 -0.382 -1.742 1.00 0.00 H new ATOM 0 HE3 MET A 37 7.740 0.734 -2.859 1.00 0.00 H new ATOM 541 N VAL A 38 3.781 -2.217 -1.792 1.00 0.00 N ATOM 542 CA VAL A 38 3.409 -3.376 -0.990 1.00 0.00 C ATOM 543 C VAL A 38 4.628 -4.229 -0.658 1.00 0.00 C ATOM 544 O VAL A 38 5.464 -4.499 -1.520 1.00 0.00 O ATOM 545 CB VAL A 38 2.369 -4.249 -1.716 1.00 0.00 C ATOM 546 CG1 VAL A 38 2.218 -5.593 -1.019 1.00 0.00 C ATOM 547 CG2 VAL A 38 1.031 -3.529 -1.796 1.00 0.00 C ATOM 0 H VAL A 38 4.442 -2.418 -2.543 1.00 0.00 H new ATOM 0 HA VAL A 38 2.973 -2.995 -0.066 1.00 0.00 H new ATOM 0 HB VAL A 38 2.720 -4.431 -2.732 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.479 -6.196 -1.547 1.00 0.00 H new ATOM 0 HG12 VAL A 38 3.176 -6.112 -1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.891 -5.435 0.009 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.308 -4.161 -2.312 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.672 -3.315 -0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.153 -2.595 -2.344 1.00 0.00 H new ATOM 557 N ARG A 39 4.724 -4.651 0.599 1.00 0.00 N ATOM 558 CA ARG A 39 5.842 -5.473 1.047 1.00 0.00 C ATOM 559 C ARG A 39 5.371 -6.544 2.026 1.00 0.00 C ATOM 560 O ARG A 39 4.269 -6.464 2.566 1.00 0.00 O ATOM 561 CB ARG A 39 6.913 -4.600 1.705 1.00 0.00 C ATOM 562 CG ARG A 39 6.533 -4.112 3.093 1.00 0.00 C ATOM 563 CD ARG A 39 7.281 -2.840 3.460 1.00 0.00 C ATOM 564 NE ARG A 39 7.182 -2.540 4.886 1.00 0.00 N ATOM 565 CZ ARG A 39 7.970 -3.080 5.808 1.00 0.00 C ATOM 566 NH1 ARG A 39 8.914 -3.942 5.455 1.00 0.00 N ATOM 567 NH2 ARG A 39 7.819 -2.755 7.086 1.00 0.00 N ATOM 0 H ARG A 39 4.041 -4.437 1.325 1.00 0.00 H new ATOM 0 HA ARG A 39 6.271 -5.966 0.175 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.842 -5.167 1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.109 -3.738 1.067 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.459 -3.929 3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.752 -4.889 3.826 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.330 -2.944 3.183 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.881 -2.005 2.885 1.00 0.00 H new ATOM 0 HE ARG A 39 6.468 -1.879 5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.036 -4.191 4.473 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.518 -4.356 6.165 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.097 -2.089 7.361 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.425 -3.171 7.793 1.00 0.00 H new ATOM 581 N ASN A 40 6.215 -7.546 2.250 1.00 0.00 N ATOM 582 CA ASN A 40 5.885 -8.634 3.163 1.00 0.00 C ATOM 583 C ASN A 40 6.248 -8.268 4.599 1.00 0.00 C ATOM 584 O ASN A 40 6.970 -7.300 4.840 1.00 0.00 O ATOM 585 CB ASN A 40 6.616 -9.913 2.751 1.00 0.00 C ATOM 586 CG ASN A 40 5.943 -10.614 1.586 1.00 0.00 C ATOM 587 OD1 ASN A 40 5.593 -9.984 0.587 1.00 0.00 O ATOM 588 ND2 ASN A 40 5.758 -11.923 1.710 1.00 0.00 N ATOM 0 H ASN A 40 7.132 -7.627 1.812 1.00 0.00 H new ATOM 0 HA ASN A 40 4.810 -8.805 3.111 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.644 -9.670 2.481 1.00 0.00 H new ATOM 0 HB3 ASN A 40 6.662 -10.592 3.602 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.310 -12.448 0.959 1.00 0.00 H new ATOM 0 HD22 ASN A 40 6.064 -12.403 2.556 1.00 0.00 H new ATOM 595 N SER A 41 5.744 -9.049 5.549 1.00 0.00 N ATOM 596 CA SER A 41 6.013 -8.805 6.962 1.00 0.00 C ATOM 597 C SER A 41 7.406 -9.297 7.342 1.00 0.00 C ATOM 598 O SER A 41 8.165 -9.765 6.493 1.00 0.00 O ATOM 599 CB SER A 41 4.960 -9.498 7.829 1.00 0.00 C ATOM 600 OG SER A 41 5.063 -9.087 9.181 1.00 0.00 O ATOM 0 H SER A 41 5.147 -9.856 5.366 1.00 0.00 H new ATOM 0 HA SER A 41 5.967 -7.730 7.136 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.964 -9.268 7.450 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.084 -10.579 7.764 1.00 0.00 H new ATOM 0 HG SER A 41 4.378 -9.542 9.714 1.00 0.00 H new ATOM 657 N MET A 46 1.764 -11.884 6.766 1.00 0.00 N ATOM 658 CA MET A 46 0.930 -10.753 6.375 1.00 0.00 C ATOM 659 C MET A 46 1.669 -9.846 5.396 1.00 0.00 C ATOM 660 O MET A 46 2.812 -10.115 5.028 1.00 0.00 O ATOM 661 CB MET A 46 0.506 -9.954 7.609 1.00 0.00 C ATOM 662 CG MET A 46 -0.762 -10.477 8.265 1.00 0.00 C ATOM 663 SD MET A 46 -0.797 -12.277 8.371 1.00 0.00 S ATOM 664 CE MET A 46 -2.552 -12.592 8.199 1.00 0.00 C ATOM 0 HA MET A 46 0.040 -11.143 5.881 1.00 0.00 H new ATOM 0 HB2 MET A 46 1.316 -9.970 8.338 1.00 0.00 H new ATOM 0 HB3 MET A 46 0.355 -8.913 7.324 1.00 0.00 H new ATOM 0 HG2 MET A 46 -0.848 -10.056 9.267 1.00 0.00 H new ATOM 0 HG3 MET A 46 -1.628 -10.133 7.699 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.735 -13.666 8.245 1.00 0.00 H new ATOM 0 HE2 MET A 46 -3.091 -12.097 9.007 1.00 0.00 H new ATOM 0 HE3 MET A 46 -2.899 -12.205 7.241 1.00 0.00 H new ATOM 674 N TYR A 47 1.010 -8.770 4.980 1.00 0.00 N ATOM 675 CA TYR A 47 1.604 -7.825 4.043 1.00 0.00 C ATOM 676 C TYR A 47 1.430 -6.390 4.533 1.00 0.00 C ATOM 677 O TYR A 47 0.353 -6.002 4.987 1.00 0.00 O ATOM 678 CB TYR A 47 0.974 -7.983 2.658 1.00 0.00 C ATOM 679 CG TYR A 47 1.169 -9.356 2.057 1.00 0.00 C ATOM 680 CD1 TYR A 47 2.317 -9.663 1.336 1.00 0.00 C ATOM 681 CD2 TYR A 47 0.207 -10.347 2.207 1.00 0.00 C ATOM 682 CE1 TYR A 47 2.501 -10.916 0.784 1.00 0.00 C ATOM 683 CE2 TYR A 47 0.383 -11.603 1.660 1.00 0.00 C ATOM 684 CZ TYR A 47 1.531 -11.882 0.949 1.00 0.00 C ATOM 685 OH TYR A 47 1.710 -13.132 0.401 1.00 0.00 O ATOM 0 H TYR A 47 0.064 -8.531 5.277 1.00 0.00 H new ATOM 0 HA TYR A 47 2.670 -8.040 3.976 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.094 -7.775 2.728 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.401 -7.238 1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.079 -8.909 1.205 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -0.695 -10.131 2.761 1.00 0.00 H new ATOM 0 HE1 TYR A 47 3.399 -11.138 0.227 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.374 -12.362 1.788 1.00 0.00 H new ATOM 0 HH TYR A 47 0.935 -13.695 0.610 1.00 0.00 H new ATOM 695 N THR A 48 2.498 -5.605 4.435 1.00 0.00 N ATOM 696 CA THR A 48 2.467 -4.214 4.868 1.00 0.00 C ATOM 697 C THR A 48 2.468 -3.267 3.674 1.00 0.00 C ATOM 698 O THR A 48 3.361 -3.320 2.827 1.00 0.00 O ATOM 699 CB THR A 48 3.666 -3.880 5.774 1.00 0.00 C ATOM 700 OG1 THR A 48 3.721 -4.799 6.872 1.00 0.00 O ATOM 701 CG2 THR A 48 3.567 -2.457 6.302 1.00 0.00 C ATOM 0 H THR A 48 3.396 -5.909 4.059 1.00 0.00 H new ATOM 0 HA THR A 48 1.545 -4.080 5.434 1.00 0.00 H new ATOM 0 HB THR A 48 4.576 -3.967 5.181 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.487 -4.581 7.443 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.425 -2.245 6.939 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.555 -1.758 5.465 1.00 0.00 H new ATOM 0 HG23 THR A 48 2.650 -2.346 6.880 1.00 0.00 H new ATOM 709 N VAL A 49 1.463 -2.399 3.611 1.00 0.00 N ATOM 710 CA VAL A 49 1.350 -1.438 2.520 1.00 0.00 C ATOM 711 C VAL A 49 1.796 -0.049 2.963 1.00 0.00 C ATOM 712 O VAL A 49 1.015 0.711 3.537 1.00 0.00 O ATOM 713 CB VAL A 49 -0.094 -1.358 1.992 1.00 0.00 C ATOM 714 CG1 VAL A 49 -0.261 -0.156 1.073 1.00 0.00 C ATOM 715 CG2 VAL A 49 -0.470 -2.644 1.272 1.00 0.00 C ATOM 0 H VAL A 49 0.715 -2.342 4.303 1.00 0.00 H new ATOM 0 HA VAL A 49 2.003 -1.787 1.720 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.766 -1.233 2.841 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.288 -0.116 0.710 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.035 0.757 1.624 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.420 -0.247 0.227 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.494 -2.570 0.905 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.206 -2.801 0.431 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.392 -3.484 1.962 1.00 0.00 H new ATOM 725 N SER A 50 3.056 0.276 2.694 1.00 0.00 N ATOM 726 CA SER A 50 3.607 1.573 3.068 1.00 0.00 C ATOM 727 C SER A 50 3.506 2.561 1.909 1.00 0.00 C ATOM 728 O SER A 50 4.104 2.357 0.851 1.00 0.00 O ATOM 729 CB SER A 50 5.066 1.425 3.501 1.00 0.00 C ATOM 730 OG SER A 50 5.206 0.416 4.486 1.00 0.00 O ATOM 0 H SER A 50 3.715 -0.341 2.218 1.00 0.00 H new ATOM 0 HA SER A 50 3.025 1.960 3.904 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.682 1.181 2.636 1.00 0.00 H new ATOM 0 HB3 SER A 50 5.430 2.374 3.894 1.00 0.00 H new ATOM 0 HG SER A 50 6.148 0.340 4.745 1.00 0.00 H new ATOM 736 N LEU A 51 2.747 3.631 2.116 1.00 0.00 N ATOM 737 CA LEU A 51 2.567 4.652 1.089 1.00 0.00 C ATOM 738 C LEU A 51 2.989 6.023 1.606 1.00 0.00 C ATOM 739 O LEU A 51 2.925 6.294 2.806 1.00 0.00 O ATOM 740 CB LEU A 51 1.107 4.693 0.633 1.00 0.00 C ATOM 741 CG LEU A 51 0.144 5.462 1.537 1.00 0.00 C ATOM 742 CD1 LEU A 51 0.098 6.930 1.141 1.00 0.00 C ATOM 743 CD2 LEU A 51 -1.248 4.850 1.477 1.00 0.00 C ATOM 0 H LEU A 51 2.246 3.815 2.985 1.00 0.00 H new ATOM 0 HA LEU A 51 3.199 4.394 0.239 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.070 5.135 -0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.747 3.668 0.540 1.00 0.00 H new ATOM 0 HG LEU A 51 0.506 5.393 2.563 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.593 7.462 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.094 7.364 1.235 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.240 7.018 0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.920 5.410 2.127 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.618 4.888 0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.204 3.813 1.809 1.00 0.00 H new ATOM 755 N PHE A 52 3.418 6.888 0.692 1.00 0.00 N ATOM 756 CA PHE A 52 3.849 8.233 1.055 1.00 0.00 C ATOM 757 C PHE A 52 2.678 9.211 1.007 1.00 0.00 C ATOM 758 O PHE A 52 1.779 9.079 0.176 1.00 0.00 O ATOM 759 CB PHE A 52 4.961 8.705 0.116 1.00 0.00 C ATOM 760 CG PHE A 52 5.572 10.017 0.521 1.00 0.00 C ATOM 761 CD1 PHE A 52 6.341 10.111 1.670 1.00 0.00 C ATOM 762 CD2 PHE A 52 5.375 11.153 -0.245 1.00 0.00 C ATOM 763 CE1 PHE A 52 6.905 11.316 2.046 1.00 0.00 C ATOM 764 CE2 PHE A 52 5.937 12.361 0.126 1.00 0.00 C ATOM 765 CZ PHE A 52 6.701 12.443 1.273 1.00 0.00 C ATOM 0 H PHE A 52 3.476 6.681 -0.305 1.00 0.00 H new ATOM 0 HA PHE A 52 4.232 8.202 2.075 1.00 0.00 H new ATOM 0 HB2 PHE A 52 5.742 7.945 0.080 1.00 0.00 H new ATOM 0 HB3 PHE A 52 4.559 8.797 -0.893 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.502 9.233 2.278 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.776 11.095 -1.142 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.504 11.376 2.943 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.778 13.240 -0.481 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.138 13.386 1.566 1.00 0.00 H new ATOM 775 N SER A 53 2.697 10.191 1.904 1.00 0.00 N ATOM 776 CA SER A 53 1.635 11.189 1.969 1.00 0.00 C ATOM 777 C SER A 53 2.087 12.411 2.761 1.00 0.00 C ATOM 778 O SER A 53 2.652 12.288 3.848 1.00 0.00 O ATOM 779 CB SER A 53 0.380 10.588 2.605 1.00 0.00 C ATOM 780 OG SER A 53 0.640 10.147 3.926 1.00 0.00 O ATOM 0 H SER A 53 3.436 10.316 2.596 1.00 0.00 H new ATOM 0 HA SER A 53 1.402 11.504 0.952 1.00 0.00 H new ATOM 0 HB2 SER A 53 -0.417 11.331 2.617 1.00 0.00 H new ATOM 0 HB3 SER A 53 0.027 9.752 2.002 1.00 0.00 H new ATOM 0 HG SER A 53 1.326 10.717 4.332 1.00 0.00 H new ATOM 786 N LYS A 54 1.833 13.593 2.211 1.00 0.00 N ATOM 787 CA LYS A 54 2.211 14.840 2.865 1.00 0.00 C ATOM 788 C LYS A 54 1.050 15.400 3.681 1.00 0.00 C ATOM 789 O LYS A 54 -0.061 15.550 3.174 1.00 0.00 O ATOM 790 CB LYS A 54 2.660 15.870 1.825 1.00 0.00 C ATOM 791 CG LYS A 54 3.464 17.016 2.413 1.00 0.00 C ATOM 792 CD LYS A 54 3.909 17.994 1.337 1.00 0.00 C ATOM 793 CE LYS A 54 4.677 17.292 0.229 1.00 0.00 C ATOM 794 NZ LYS A 54 5.273 18.261 -0.732 1.00 0.00 N ATOM 0 H LYS A 54 1.366 13.714 1.312 1.00 0.00 H new ATOM 0 HA LYS A 54 3.040 14.630 3.541 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.259 15.369 1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.781 16.274 1.323 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.863 17.540 3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.338 16.621 2.931 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.037 18.495 0.916 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.536 18.766 1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.467 16.681 0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.009 16.616 -0.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.788 17.743 -1.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.517 18.827 -1.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.930 18.890 -0.228 1.00 0.00 H new ATOM 904 N GLY A 61 7.101 15.032 4.486 1.00 0.00 N ATOM 905 CA GLY A 61 5.923 14.184 4.484 1.00 0.00 C ATOM 906 C GLY A 61 6.044 13.022 5.448 1.00 0.00 C ATOM 907 O GLY A 61 7.109 12.789 6.023 1.00 0.00 O ATOM 0 HA2 GLY A 61 5.049 14.780 4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 61 5.757 13.801 3.477 1.00 0.00 H new ATOM 911 N THR A 62 4.950 12.290 5.631 1.00 0.00 N ATOM 912 CA THR A 62 4.936 11.147 6.534 1.00 0.00 C ATOM 913 C THR A 62 4.536 9.871 5.801 1.00 0.00 C ATOM 914 O THR A 62 3.706 9.899 4.893 1.00 0.00 O ATOM 915 CB THR A 62 3.970 11.373 7.712 1.00 0.00 C ATOM 916 OG1 THR A 62 4.339 12.558 8.427 1.00 0.00 O ATOM 917 CG2 THR A 62 3.979 10.181 8.657 1.00 0.00 C ATOM 0 H THR A 62 4.061 12.469 5.165 1.00 0.00 H new ATOM 0 HA THR A 62 5.949 11.038 6.921 1.00 0.00 H new ATOM 0 HB THR A 62 2.963 11.489 7.310 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.719 12.696 9.173 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.289 10.364 9.481 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.670 9.286 8.117 1.00 0.00 H new ATOM 0 HG23 THR A 62 4.985 10.037 9.051 1.00 0.00 H new ATOM 925 N VAL A 63 5.132 8.752 6.203 1.00 0.00 N ATOM 926 CA VAL A 63 4.835 7.465 5.586 1.00 0.00 C ATOM 927 C VAL A 63 3.888 6.644 6.454 1.00 0.00 C ATOM 928 O VAL A 63 4.194 6.337 7.607 1.00 0.00 O ATOM 929 CB VAL A 63 6.120 6.652 5.336 1.00 0.00 C ATOM 930 CG1 VAL A 63 5.784 5.282 4.770 1.00 0.00 C ATOM 931 CG2 VAL A 63 7.055 7.409 4.404 1.00 0.00 C ATOM 0 H VAL A 63 5.823 8.711 6.953 1.00 0.00 H new ATOM 0 HA VAL A 63 4.356 7.676 4.630 1.00 0.00 H new ATOM 0 HB VAL A 63 6.630 6.509 6.289 1.00 0.00 H new ATOM 0 HG11 VAL A 63 6.704 4.723 4.600 1.00 0.00 H new ATOM 0 HG12 VAL A 63 5.156 4.740 5.477 1.00 0.00 H new ATOM 0 HG13 VAL A 63 5.251 5.399 3.826 1.00 0.00 H new ATOM 0 HG21 VAL A 63 7.958 6.821 4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 63 6.556 7.584 3.451 1.00 0.00 H new ATOM 0 HG23 VAL A 63 7.322 8.365 4.855 1.00 0.00 H new ATOM 941 N LYS A 64 2.737 6.289 5.893 1.00 0.00 N ATOM 942 CA LYS A 64 1.744 5.501 6.614 1.00 0.00 C ATOM 943 C LYS A 64 1.835 4.028 6.230 1.00 0.00 C ATOM 944 O LYS A 64 2.038 3.693 5.062 1.00 0.00 O ATOM 945 CB LYS A 64 0.337 6.029 6.326 1.00 0.00 C ATOM 946 CG LYS A 64 -0.020 7.273 7.121 1.00 0.00 C ATOM 947 CD LYS A 64 -1.021 8.142 6.377 1.00 0.00 C ATOM 948 CE LYS A 64 -1.129 9.526 6.999 1.00 0.00 C ATOM 949 NZ LYS A 64 -1.802 9.486 8.326 1.00 0.00 N ATOM 0 H LYS A 64 2.469 6.535 4.940 1.00 0.00 H new ATOM 0 HA LYS A 64 1.948 5.593 7.681 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.252 6.251 5.262 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.388 5.246 6.547 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.435 6.982 8.086 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.883 7.848 7.323 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.720 8.234 5.333 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.999 7.661 6.386 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -0.132 9.953 7.110 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.685 10.183 6.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -1.856 10.448 8.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -2.762 9.102 8.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.258 8.880 8.973 1.00 0.00 H new ATOM 963 N HIS A 65 1.682 3.152 7.217 1.00 0.00 N ATOM 964 CA HIS A 65 1.745 1.715 6.982 1.00 0.00 C ATOM 965 C HIS A 65 0.393 1.061 7.249 1.00 0.00 C ATOM 966 O HIS A 65 -0.265 1.357 8.247 1.00 0.00 O ATOM 967 CB HIS A 65 2.816 1.078 7.867 1.00 0.00 C ATOM 968 CG HIS A 65 2.327 0.721 9.236 1.00 0.00 C ATOM 969 ND1 HIS A 65 2.154 -0.580 9.659 1.00 0.00 N ATOM 970 CD2 HIS A 65 1.977 1.505 10.283 1.00 0.00 C ATOM 971 CE1 HIS A 65 1.715 -0.581 10.906 1.00 0.00 C ATOM 972 NE2 HIS A 65 1.600 0.672 11.308 1.00 0.00 N ATOM 0 H HIS A 65 1.513 3.413 8.189 1.00 0.00 H new ATOM 0 HA HIS A 65 2.006 1.554 5.936 1.00 0.00 H new ATOM 0 HB2 HIS A 65 3.192 0.179 7.378 1.00 0.00 H new ATOM 0 HB3 HIS A 65 3.656 1.766 7.958 1.00 0.00 H new ATOM 0 HD2 HIS A 65 1.992 2.585 10.308 1.00 0.00 H new ATOM 0 HE1 HIS A 65 1.489 -1.457 11.496 1.00 0.00 H new ATOM 0 HE2 HIS A 65 1.283 0.972 12.230 1.00 0.00 H new ATOM 981 N TYR A 66 -0.017 0.171 6.351 1.00 0.00 N ATOM 982 CA TYR A 66 -1.292 -0.521 6.489 1.00 0.00 C ATOM 983 C TYR A 66 -1.123 -2.022 6.271 1.00 0.00 C ATOM 984 O TYR A 66 -0.981 -2.484 5.138 1.00 0.00 O ATOM 985 CB TYR A 66 -2.311 0.038 5.494 1.00 0.00 C ATOM 986 CG TYR A 66 -2.581 1.515 5.671 1.00 0.00 C ATOM 987 CD1 TYR A 66 -3.269 1.987 6.782 1.00 0.00 C ATOM 988 CD2 TYR A 66 -2.150 2.439 4.727 1.00 0.00 C ATOM 989 CE1 TYR A 66 -3.520 3.335 6.948 1.00 0.00 C ATOM 990 CE2 TYR A 66 -2.394 3.789 4.885 1.00 0.00 C ATOM 991 CZ TYR A 66 -3.080 4.232 5.998 1.00 0.00 C ATOM 992 OH TYR A 66 -3.327 5.577 6.158 1.00 0.00 O ATOM 0 H TYR A 66 0.516 -0.087 5.520 1.00 0.00 H new ATOM 0 HA TYR A 66 -1.657 -0.357 7.503 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -1.951 -0.138 4.480 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -3.248 -0.509 5.599 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -3.614 1.287 7.529 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -1.615 2.095 3.854 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -4.058 3.684 7.817 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -2.050 4.494 4.142 1.00 0.00 H new ATOM 0 HH TYR A 66 -3.365 5.791 7.114 1.00 0.00 H new ATOM 1002 N HIS A 67 -1.140 -2.778 7.363 1.00 0.00 N ATOM 1003 CA HIS A 67 -0.990 -4.227 7.294 1.00 0.00 C ATOM 1004 C HIS A 67 -2.286 -4.885 6.831 1.00 0.00 C ATOM 1005 O HIS A 67 -3.380 -4.398 7.118 1.00 0.00 O ATOM 1006 CB HIS A 67 -0.579 -4.785 8.656 1.00 0.00 C ATOM 1007 CG HIS A 67 -1.338 -4.189 9.801 1.00 0.00 C ATOM 1008 ND1 HIS A 67 -0.733 -3.470 10.811 1.00 0.00 N ATOM 1009 CD2 HIS A 67 -2.660 -4.205 10.092 1.00 0.00 C ATOM 1010 CE1 HIS A 67 -1.651 -3.072 11.674 1.00 0.00 C ATOM 1011 NE2 HIS A 67 -2.828 -3.505 11.261 1.00 0.00 N ATOM 0 H HIS A 67 -1.256 -2.411 8.308 1.00 0.00 H new ATOM 0 HA HIS A 67 -0.209 -4.452 6.568 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -0.726 -5.865 8.656 1.00 0.00 H new ATOM 0 HB3 HIS A 67 0.486 -4.608 8.806 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -3.438 -4.680 9.512 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -1.469 -2.491 12.566 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -3.718 -3.345 11.734 1.00 0.00 H new ATOM 1020 N VAL A 68 -2.156 -5.996 6.111 1.00 0.00 N ATOM 1021 CA VAL A 68 -3.317 -6.721 5.609 1.00 0.00 C ATOM 1022 C VAL A 68 -3.711 -7.850 6.556 1.00 0.00 C ATOM 1023 O VAL A 68 -3.075 -8.904 6.583 1.00 0.00 O ATOM 1024 CB VAL A 68 -3.049 -7.310 4.211 1.00 0.00 C ATOM 1025 CG1 VAL A 68 -4.307 -7.961 3.656 1.00 0.00 C ATOM 1026 CG2 VAL A 68 -2.537 -6.230 3.269 1.00 0.00 C ATOM 0 H VAL A 68 -1.259 -6.413 5.863 1.00 0.00 H new ATOM 0 HA VAL A 68 -4.135 -6.003 5.543 1.00 0.00 H new ATOM 0 HB VAL A 68 -2.281 -8.078 4.299 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -4.099 -8.371 2.668 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.626 -8.763 4.322 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -5.099 -7.216 3.580 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.353 -6.662 2.286 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.282 -5.439 3.184 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -1.609 -5.814 3.662 1.00 0.00 H new ATOM 1036 N HIS A 69 -4.767 -7.623 7.331 1.00 0.00 N ATOM 1037 CA HIS A 69 -5.248 -8.621 8.279 1.00 0.00 C ATOM 1038 C HIS A 69 -6.134 -9.649 7.583 1.00 0.00 C ATOM 1039 O HIS A 69 -6.456 -9.509 6.402 1.00 0.00 O ATOM 1040 CB HIS A 69 -6.023 -7.948 9.412 1.00 0.00 C ATOM 1041 CG HIS A 69 -5.144 -7.301 10.438 1.00 0.00 C ATOM 1042 ND1 HIS A 69 -4.011 -7.903 10.945 1.00 0.00 N ATOM 1043 CD2 HIS A 69 -5.234 -6.098 11.051 1.00 0.00 C ATOM 1044 CE1 HIS A 69 -3.445 -7.099 11.827 1.00 0.00 C ATOM 1045 NE2 HIS A 69 -4.167 -5.996 11.909 1.00 0.00 N ATOM 0 H HIS A 69 -5.306 -6.757 7.321 1.00 0.00 H new ATOM 0 HA HIS A 69 -4.382 -9.136 8.696 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -6.688 -7.195 8.989 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -6.653 -8.691 9.902 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -6.003 -5.356 10.894 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.545 -7.308 12.386 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -3.965 -5.198 12.512 1.00 0.00 H new ATOM 1054 N THR A 70 -6.525 -10.684 8.321 1.00 0.00 N ATOM 1055 CA THR A 70 -7.372 -11.736 7.774 1.00 0.00 C ATOM 1056 C THR A 70 -8.531 -12.052 8.712 1.00 0.00 C ATOM 1057 O THR A 70 -8.369 -12.063 9.932 1.00 0.00 O ATOM 1058 CB THR A 70 -6.569 -13.025 7.515 1.00 0.00 C ATOM 1059 OG1 THR A 70 -5.439 -12.739 6.683 1.00 0.00 O ATOM 1060 CG2 THR A 70 -7.440 -14.081 6.850 1.00 0.00 C ATOM 0 H THR A 70 -6.268 -10.816 9.299 1.00 0.00 H new ATOM 0 HA THR A 70 -7.766 -11.365 6.827 1.00 0.00 H new ATOM 0 HB THR A 70 -6.225 -13.412 8.474 1.00 0.00 H new ATOM 0 HG1 THR A 70 -4.933 -13.563 6.524 1.00 0.00 H new ATOM 0 HG21 THR A 70 -6.851 -14.982 6.677 1.00 0.00 H new ATOM 0 HG22 THR A 70 -8.284 -14.318 7.498 1.00 0.00 H new ATOM 0 HG23 THR A 70 -7.810 -13.701 5.898 1.00 0.00 H new ATOM 1068 N ASN A 71 -9.699 -12.313 8.135 1.00 0.00 N ATOM 1069 CA ASN A 71 -10.886 -12.630 8.921 1.00 0.00 C ATOM 1070 C ASN A 71 -11.152 -14.133 8.923 1.00 0.00 C ATOM 1071 O ASN A 71 -10.377 -14.911 8.367 1.00 0.00 O ATOM 1072 CB ASN A 71 -12.104 -11.887 8.369 1.00 0.00 C ATOM 1073 CG ASN A 71 -12.793 -12.653 7.256 1.00 0.00 C ATOM 1074 OD1 ASN A 71 -12.205 -13.546 6.646 1.00 0.00 O ATOM 1075 ND2 ASN A 71 -14.045 -12.304 6.985 1.00 0.00 N ATOM 0 H ASN A 71 -9.849 -12.311 7.126 1.00 0.00 H new ATOM 0 HA ASN A 71 -10.707 -12.308 9.947 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -12.814 -11.708 9.177 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -11.793 -10.911 7.996 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -14.559 -12.782 6.245 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -14.493 -11.558 7.517 1.00 0.00 H new ATOM 1082 N ALA A 72 -12.252 -14.533 9.551 1.00 0.00 N ATOM 1083 CA ALA A 72 -12.621 -15.942 9.623 1.00 0.00 C ATOM 1084 C ALA A 72 -12.700 -16.559 8.230 1.00 0.00 C ATOM 1085 O ALA A 72 -12.285 -17.699 8.024 1.00 0.00 O ATOM 1086 CB ALA A 72 -13.948 -16.103 10.350 1.00 0.00 C ATOM 0 H ALA A 72 -12.904 -13.902 10.017 1.00 0.00 H new ATOM 0 HA ALA A 72 -11.847 -16.468 10.182 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -14.211 -17.160 10.397 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -13.859 -15.706 11.361 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -14.725 -15.559 9.814 1.00 0.00 H new ATOM 1092 N GLU A 73 -13.235 -15.800 7.280 1.00 0.00 N ATOM 1093 CA GLU A 73 -13.370 -16.275 5.908 1.00 0.00 C ATOM 1094 C GLU A 73 -12.086 -16.034 5.121 1.00 0.00 C ATOM 1095 O GLU A 73 -12.124 -15.650 3.953 1.00 0.00 O ATOM 1096 CB GLU A 73 -14.543 -15.580 5.216 1.00 0.00 C ATOM 1097 CG GLU A 73 -15.897 -16.181 5.559 1.00 0.00 C ATOM 1098 CD GLU A 73 -17.053 -15.311 5.109 1.00 0.00 C ATOM 1099 OE1 GLU A 73 -17.415 -15.374 3.915 1.00 0.00 O ATOM 1100 OE2 GLU A 73 -17.597 -14.567 5.951 1.00 0.00 O ATOM 0 H GLU A 73 -13.582 -14.853 7.435 1.00 0.00 H new ATOM 0 HA GLU A 73 -13.561 -17.348 5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -14.543 -14.525 5.492 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -14.397 -15.628 4.137 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -15.983 -17.162 5.093 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -15.960 -16.333 6.636 1.00 0.00 H new ATOM 1107 N ASN A 74 -10.948 -16.262 5.770 1.00 0.00 N ATOM 1108 CA ASN A 74 -9.651 -16.068 5.132 1.00 0.00 C ATOM 1109 C ASN A 74 -9.686 -14.876 4.182 1.00 0.00 C ATOM 1110 O ASN A 74 -9.023 -14.875 3.144 1.00 0.00 O ATOM 1111 CB ASN A 74 -9.241 -17.330 4.370 1.00 0.00 C ATOM 1112 CG ASN A 74 -8.985 -18.506 5.294 1.00 0.00 C ATOM 1113 OD1 ASN A 74 -8.114 -18.450 6.162 1.00 0.00 O ATOM 1114 ND2 ASN A 74 -9.745 -19.579 5.111 1.00 0.00 N ATOM 0 H ASN A 74 -10.898 -16.581 6.737 1.00 0.00 H new ATOM 0 HA ASN A 74 -8.916 -15.867 5.912 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -10.025 -17.593 3.660 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -8.341 -17.125 3.790 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -9.619 -20.400 5.702 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -10.455 -19.582 4.379 1.00 0.00 H new ATOM 1121 N LYS A 75 -10.462 -13.860 4.543 1.00 0.00 N ATOM 1122 CA LYS A 75 -10.583 -12.659 3.725 1.00 0.00 C ATOM 1123 C LYS A 75 -9.427 -11.700 3.993 1.00 0.00 C ATOM 1124 O LYS A 75 -8.555 -11.977 4.817 1.00 0.00 O ATOM 1125 CB LYS A 75 -11.915 -11.960 4.002 1.00 0.00 C ATOM 1126 CG LYS A 75 -13.123 -12.729 3.498 1.00 0.00 C ATOM 1127 CD LYS A 75 -14.319 -11.815 3.288 1.00 0.00 C ATOM 1128 CE LYS A 75 -15.630 -12.571 3.436 1.00 0.00 C ATOM 1129 NZ LYS A 75 -15.949 -13.371 2.222 1.00 0.00 N ATOM 0 H LYS A 75 -11.018 -13.844 5.398 1.00 0.00 H new ATOM 0 HA LYS A 75 -10.549 -12.958 2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -12.017 -11.804 5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -11.902 -10.975 3.536 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -12.874 -13.225 2.560 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -13.382 -13.510 4.213 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -14.285 -10.998 4.009 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -14.266 -11.367 2.296 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -15.573 -13.231 4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -16.437 -11.864 3.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -16.497 -14.212 2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -16.507 -12.793 1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -15.066 -13.668 1.760 1.00 0.00 H new ATOM 1143 N LEU A 76 -9.427 -10.572 3.293 1.00 0.00 N ATOM 1144 CA LEU A 76 -8.378 -9.570 3.456 1.00 0.00 C ATOM 1145 C LEU A 76 -8.956 -8.160 3.381 1.00 0.00 C ATOM 1146 O LEU A 76 -9.840 -7.884 2.570 1.00 0.00 O ATOM 1147 CB LEU A 76 -7.301 -9.751 2.384 1.00 0.00 C ATOM 1148 CG LEU A 76 -6.745 -11.165 2.223 1.00 0.00 C ATOM 1149 CD1 LEU A 76 -6.239 -11.382 0.806 1.00 0.00 C ATOM 1150 CD2 LEU A 76 -5.636 -11.421 3.233 1.00 0.00 C ATOM 0 H LEU A 76 -10.141 -10.327 2.607 1.00 0.00 H new ATOM 0 HA LEU A 76 -7.928 -9.706 4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -7.713 -9.433 1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -6.473 -9.080 2.613 1.00 0.00 H new ATOM 0 HG LEU A 76 -7.551 -11.875 2.411 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -5.847 -12.395 0.711 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -7.059 -11.243 0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -5.448 -10.665 0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -5.252 -12.433 3.103 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -4.830 -10.704 3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -6.031 -11.309 4.243 1.00 0.00 H new ATOM 1162 N TYR A 77 -8.448 -7.273 4.228 1.00 0.00 N ATOM 1163 CA TYR A 77 -8.914 -5.891 4.259 1.00 0.00 C ATOM 1164 C TYR A 77 -7.894 -4.988 4.947 1.00 0.00 C ATOM 1165 O TYR A 77 -7.254 -5.384 5.921 1.00 0.00 O ATOM 1166 CB TYR A 77 -10.260 -5.800 4.977 1.00 0.00 C ATOM 1167 CG TYR A 77 -10.173 -6.066 6.464 1.00 0.00 C ATOM 1168 CD1 TYR A 77 -9.896 -5.040 7.357 1.00 0.00 C ATOM 1169 CD2 TYR A 77 -10.368 -7.344 6.973 1.00 0.00 C ATOM 1170 CE1 TYR A 77 -9.814 -5.277 8.716 1.00 0.00 C ATOM 1171 CE2 TYR A 77 -10.289 -7.591 8.330 1.00 0.00 C ATOM 1172 CZ TYR A 77 -10.012 -6.555 9.197 1.00 0.00 C ATOM 1173 OH TYR A 77 -9.932 -6.797 10.549 1.00 0.00 O ATOM 0 H TYR A 77 -7.713 -7.485 4.903 1.00 0.00 H new ATOM 0 HA TYR A 77 -9.036 -5.552 3.230 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -10.681 -4.807 4.818 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -10.951 -6.514 4.528 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -9.742 -4.039 6.983 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -10.585 -8.158 6.297 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.596 -4.467 9.397 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -10.443 -8.590 8.710 1.00 0.00 H new ATOM 0 HH TYR A 77 -10.098 -7.747 10.722 1.00 0.00 H new ATOM 1183 N LEU A 78 -7.751 -3.772 4.433 1.00 0.00 N ATOM 1184 CA LEU A 78 -6.810 -2.809 4.997 1.00 0.00 C ATOM 1185 C LEU A 78 -7.531 -1.802 5.888 1.00 0.00 C ATOM 1186 O LEU A 78 -6.934 -1.221 6.793 1.00 0.00 O ATOM 1187 CB LEU A 78 -6.067 -2.077 3.879 1.00 0.00 C ATOM 1188 CG LEU A 78 -4.831 -2.785 3.319 1.00 0.00 C ATOM 1189 CD1 LEU A 78 -4.130 -1.905 2.296 1.00 0.00 C ATOM 1190 CD2 LEU A 78 -3.879 -3.165 4.443 1.00 0.00 C ATOM 0 H LEU A 78 -8.274 -3.429 3.627 1.00 0.00 H new ATOM 0 HA LEU A 78 -6.090 -3.356 5.606 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -6.764 -1.903 3.059 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -5.763 -1.099 4.252 1.00 0.00 H new ATOM 0 HG LEU A 78 -5.153 -3.699 2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.254 -2.425 1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -4.813 -1.685 1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -3.820 -0.973 2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -3.006 -3.667 4.026 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.562 -2.266 4.971 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.386 -3.835 5.138 1.00 0.00 H new ATOM 1202 N ALA A 79 -8.819 -1.603 5.626 1.00 0.00 N ATOM 1203 CA ALA A 79 -9.622 -0.670 6.407 1.00 0.00 C ATOM 1204 C ALA A 79 -10.678 -1.405 7.224 1.00 0.00 C ATOM 1205 O ALA A 79 -11.383 -2.271 6.708 1.00 0.00 O ATOM 1206 CB ALA A 79 -10.278 0.355 5.492 1.00 0.00 C ATOM 0 H ALA A 79 -9.328 -2.075 4.879 1.00 0.00 H new ATOM 0 HA ALA A 79 -8.960 -0.151 7.101 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -10.875 1.046 6.088 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -9.508 0.910 4.956 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.922 -0.156 4.776 1.00 0.00 H new ATOM 1212 N GLU A 80 -10.780 -1.054 8.503 1.00 0.00 N ATOM 1213 CA GLU A 80 -11.750 -1.682 9.391 1.00 0.00 C ATOM 1214 C GLU A 80 -13.167 -1.533 8.844 1.00 0.00 C ATOM 1215 O GLU A 80 -13.543 -0.474 8.346 1.00 0.00 O ATOM 1216 CB GLU A 80 -11.665 -1.069 10.791 1.00 0.00 C ATOM 1217 CG GLU A 80 -10.321 -1.278 11.467 1.00 0.00 C ATOM 1218 CD GLU A 80 -10.395 -1.124 12.973 1.00 0.00 C ATOM 1219 OE1 GLU A 80 -10.793 -2.096 13.649 1.00 0.00 O ATOM 1220 OE2 GLU A 80 -10.056 -0.032 13.476 1.00 0.00 O ATOM 0 H GLU A 80 -10.203 -0.339 8.946 1.00 0.00 H new ATOM 0 HA GLU A 80 -11.513 -2.744 9.452 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -11.865 0.000 10.723 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -12.447 -1.501 11.415 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -9.948 -2.273 11.225 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -9.602 -0.562 11.067 1.00 0.00 H new ATOM 1227 N ASN A 81 -13.947 -2.605 8.939 1.00 0.00 N ATOM 1228 CA ASN A 81 -15.322 -2.595 8.452 1.00 0.00 C ATOM 1229 C ASN A 81 -15.360 -2.653 6.928 1.00 0.00 C ATOM 1230 O ASN A 81 -16.178 -1.990 6.292 1.00 0.00 O ATOM 1231 CB ASN A 81 -16.050 -1.343 8.945 1.00 0.00 C ATOM 1232 CG ASN A 81 -15.660 -0.968 10.362 1.00 0.00 C ATOM 1233 OD1 ASN A 81 -15.364 -1.833 11.186 1.00 0.00 O ATOM 1234 ND2 ASN A 81 -15.660 0.328 10.651 1.00 0.00 N ATOM 0 H ASN A 81 -13.651 -3.491 9.348 1.00 0.00 H new ATOM 0 HA ASN A 81 -15.827 -3.478 8.844 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -15.828 -0.510 8.277 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -17.126 -1.510 8.899 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -15.408 0.642 11.588 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -15.912 1.010 9.936 1.00 0.00 H new ATOM 1241 N TYR A 82 -14.469 -3.451 6.350 1.00 0.00 N ATOM 1242 CA TYR A 82 -14.399 -3.594 4.900 1.00 0.00 C ATOM 1243 C TYR A 82 -13.774 -4.931 4.514 1.00 0.00 C ATOM 1244 O TYR A 82 -12.912 -5.453 5.222 1.00 0.00 O ATOM 1245 CB TYR A 82 -13.591 -2.446 4.291 1.00 0.00 C ATOM 1246 CG TYR A 82 -14.343 -1.135 4.242 1.00 0.00 C ATOM 1247 CD1 TYR A 82 -15.192 -0.840 3.182 1.00 0.00 C ATOM 1248 CD2 TYR A 82 -14.205 -0.193 5.253 1.00 0.00 C ATOM 1249 CE1 TYR A 82 -15.882 0.356 3.132 1.00 0.00 C ATOM 1250 CE2 TYR A 82 -14.892 1.005 5.212 1.00 0.00 C ATOM 1251 CZ TYR A 82 -15.729 1.275 4.149 1.00 0.00 C ATOM 1252 OH TYR A 82 -16.413 2.468 4.104 1.00 0.00 O ATOM 0 H TYR A 82 -13.786 -4.008 6.863 1.00 0.00 H new ATOM 0 HA TYR A 82 -15.416 -3.562 4.508 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -12.677 -2.309 4.869 1.00 0.00 H new ATOM 0 HB3 TYR A 82 -13.291 -2.721 3.280 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -15.314 -1.558 2.384 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -13.549 -0.400 6.086 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -16.538 0.570 2.301 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -14.774 1.726 6.007 1.00 0.00 H new ATOM 0 HH TYR A 82 -16.194 3.001 4.897 1.00 0.00 H new ATOM 1262 N CYS A 83 -14.214 -5.479 3.387 1.00 0.00 N ATOM 1263 CA CYS A 83 -13.698 -6.755 2.906 1.00 0.00 C ATOM 1264 C CYS A 83 -13.469 -6.715 1.398 1.00 0.00 C ATOM 1265 O CYS A 83 -14.102 -5.938 0.683 1.00 0.00 O ATOM 1266 CB CYS A 83 -14.667 -7.885 3.256 1.00 0.00 C ATOM 1267 SG CYS A 83 -14.708 -8.305 5.013 1.00 0.00 S ATOM 0 H CYS A 83 -14.927 -5.060 2.790 1.00 0.00 H new ATOM 0 HA CYS A 83 -12.742 -6.940 3.396 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -15.670 -7.600 2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -14.393 -8.774 2.687 1.00 0.00 H new ATOM 0 HG CYS A 83 -14.079 -7.392 5.692 1.00 0.00 H new ATOM 1273 N PHE A 84 -12.556 -7.555 0.921 1.00 0.00 N ATOM 1274 CA PHE A 84 -12.240 -7.614 -0.502 1.00 0.00 C ATOM 1275 C PHE A 84 -12.072 -9.059 -0.962 1.00 0.00 C ATOM 1276 O PHE A 84 -12.166 -9.991 -0.164 1.00 0.00 O ATOM 1277 CB PHE A 84 -10.965 -6.821 -0.796 1.00 0.00 C ATOM 1278 CG PHE A 84 -11.075 -5.362 -0.458 1.00 0.00 C ATOM 1279 CD1 PHE A 84 -10.988 -4.932 0.856 1.00 0.00 C ATOM 1280 CD2 PHE A 84 -11.266 -4.419 -1.455 1.00 0.00 C ATOM 1281 CE1 PHE A 84 -11.090 -3.590 1.170 1.00 0.00 C ATOM 1282 CE2 PHE A 84 -11.369 -3.075 -1.149 1.00 0.00 C ATOM 1283 CZ PHE A 84 -11.279 -2.660 0.165 1.00 0.00 C ATOM 0 H PHE A 84 -12.022 -8.204 1.499 1.00 0.00 H new ATOM 0 HA PHE A 84 -13.070 -7.171 -1.052 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -10.139 -7.255 -0.233 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -10.719 -6.923 -1.853 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -10.839 -5.654 1.645 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -11.335 -4.738 -2.484 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -11.022 -3.268 2.199 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -11.520 -2.351 -1.936 1.00 0.00 H new ATOM 0 HZ PHE A 84 -11.356 -1.610 0.407 1.00 0.00 H new ATOM 1293 N ASP A 85 -11.823 -9.236 -2.255 1.00 0.00 N ATOM 1294 CA ASP A 85 -11.640 -10.567 -2.822 1.00 0.00 C ATOM 1295 C ASP A 85 -10.216 -11.064 -2.595 1.00 0.00 C ATOM 1296 O ASP A 85 -10.008 -12.168 -2.092 1.00 0.00 O ATOM 1297 CB ASP A 85 -11.956 -10.554 -4.320 1.00 0.00 C ATOM 1298 CG ASP A 85 -11.898 -11.937 -4.935 1.00 0.00 C ATOM 1299 OD1 ASP A 85 -10.954 -12.689 -4.617 1.00 0.00 O ATOM 1300 OD2 ASP A 85 -12.798 -12.267 -5.737 1.00 0.00 O ATOM 0 H ASP A 85 -11.743 -8.475 -2.930 1.00 0.00 H new ATOM 0 HA ASP A 85 -12.327 -11.247 -2.319 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -12.949 -10.132 -4.475 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -11.249 -9.902 -4.832 1.00 0.00 H new ATOM 1305 N SER A 86 -9.240 -10.243 -2.969 1.00 0.00 N ATOM 1306 CA SER A 86 -7.836 -10.603 -2.810 1.00 0.00 C ATOM 1307 C SER A 86 -6.974 -9.356 -2.635 1.00 0.00 C ATOM 1308 O SER A 86 -7.471 -8.230 -2.690 1.00 0.00 O ATOM 1309 CB SER A 86 -7.353 -11.405 -4.020 1.00 0.00 C ATOM 1310 OG SER A 86 -8.408 -12.167 -4.580 1.00 0.00 O ATOM 0 H SER A 86 -9.396 -9.324 -3.384 1.00 0.00 H new ATOM 0 HA SER A 86 -7.742 -11.218 -1.915 1.00 0.00 H new ATOM 0 HB2 SER A 86 -6.951 -10.727 -4.773 1.00 0.00 H new ATOM 0 HB3 SER A 86 -6.541 -12.067 -3.721 1.00 0.00 H new ATOM 0 HG SER A 86 -8.074 -12.669 -5.352 1.00 0.00 H new ATOM 1316 N ILE A 87 -5.679 -9.565 -2.424 1.00 0.00 N ATOM 1317 CA ILE A 87 -4.746 -8.460 -2.242 1.00 0.00 C ATOM 1318 C ILE A 87 -4.711 -7.561 -3.474 1.00 0.00 C ATOM 1319 O ILE A 87 -4.980 -6.363 -3.407 1.00 0.00 O ATOM 1320 CB ILE A 87 -3.322 -8.968 -1.950 1.00 0.00 C ATOM 1321 CG1 ILE A 87 -3.112 -9.121 -0.441 1.00 0.00 C ATOM 1322 CG2 ILE A 87 -2.290 -8.018 -2.539 1.00 0.00 C ATOM 1323 CD1 ILE A 87 -2.099 -10.184 -0.079 1.00 0.00 C ATOM 0 H ILE A 87 -5.252 -10.490 -2.375 1.00 0.00 H new ATOM 0 HA ILE A 87 -5.100 -7.885 -1.386 1.00 0.00 H new ATOM 0 HB ILE A 87 -3.197 -9.945 -2.417 1.00 0.00 H new ATOM 0 HG12 ILE A 87 -2.788 -8.166 -0.028 1.00 0.00 H new ATOM 0 HG13 ILE A 87 -4.065 -9.364 0.028 1.00 0.00 H new ATOM 0 HG21 ILE A 87 -1.288 -8.390 -2.324 1.00 0.00 H new ATOM 0 HG22 ILE A 87 -2.429 -7.953 -3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 87 -2.412 -7.029 -2.097 1.00 0.00 H new ATOM 0 HD11 ILE A 87 -2.000 -10.238 1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 87 -2.431 -11.149 -0.462 1.00 0.00 H new ATOM 0 HD13 ILE A 87 -1.134 -9.932 -0.519 1.00 0.00 H new ATOM 1335 N PRO A 88 -4.372 -8.155 -4.630 1.00 0.00 N ATOM 1336 CA PRO A 88 -4.296 -7.428 -5.900 1.00 0.00 C ATOM 1337 C PRO A 88 -5.669 -7.002 -6.408 1.00 0.00 C ATOM 1338 O PRO A 88 -5.781 -6.140 -7.280 1.00 0.00 O ATOM 1339 CB PRO A 88 -3.665 -8.445 -6.853 1.00 0.00 C ATOM 1340 CG PRO A 88 -4.012 -9.773 -6.274 1.00 0.00 C ATOM 1341 CD PRO A 88 -4.038 -9.580 -4.783 1.00 0.00 C ATOM 0 HA PRO A 88 -3.729 -6.502 -5.806 1.00 0.00 H new ATOM 0 HB2 PRO A 88 -4.060 -8.338 -7.863 1.00 0.00 H new ATOM 0 HB3 PRO A 88 -2.585 -8.311 -6.917 1.00 0.00 H new ATOM 0 HG2 PRO A 88 -4.979 -10.118 -6.640 1.00 0.00 H new ATOM 0 HG3 PRO A 88 -3.277 -10.526 -6.557 1.00 0.00 H new ATOM 0 HD2 PRO A 88 -4.781 -10.220 -4.308 1.00 0.00 H new ATOM 0 HD3 PRO A 88 -3.076 -9.818 -4.330 1.00 0.00 H new ATOM 1349 N LYS A 89 -6.713 -7.610 -5.856 1.00 0.00 N ATOM 1350 CA LYS A 89 -8.081 -7.294 -6.252 1.00 0.00 C ATOM 1351 C LYS A 89 -8.657 -6.185 -5.378 1.00 0.00 C ATOM 1352 O LYS A 89 -9.664 -5.567 -5.724 1.00 0.00 O ATOM 1353 CB LYS A 89 -8.962 -8.541 -6.158 1.00 0.00 C ATOM 1354 CG LYS A 89 -8.843 -9.462 -7.360 1.00 0.00 C ATOM 1355 CD LYS A 89 -10.132 -10.228 -7.605 1.00 0.00 C ATOM 1356 CE LYS A 89 -11.132 -9.398 -8.397 1.00 0.00 C ATOM 1357 NZ LYS A 89 -12.083 -10.252 -9.159 1.00 0.00 N ATOM 0 H LYS A 89 -6.638 -8.325 -5.132 1.00 0.00 H new ATOM 0 HA LYS A 89 -8.063 -6.947 -7.285 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -8.697 -9.096 -5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -10.002 -8.233 -6.048 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -8.593 -8.877 -8.245 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.025 -10.165 -7.201 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -9.912 -11.148 -8.146 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -10.572 -10.517 -6.650 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -11.688 -8.753 -7.716 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -10.597 -8.746 -9.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -12.747 -9.648 -9.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -11.555 -10.849 -9.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -12.613 -10.856 -8.499 1.00 0.00 H new ATOM 1371 N LEU A 90 -8.011 -5.937 -4.243 1.00 0.00 N ATOM 1372 CA LEU A 90 -8.459 -4.900 -3.319 1.00 0.00 C ATOM 1373 C LEU A 90 -7.860 -3.547 -3.688 1.00 0.00 C ATOM 1374 O LEU A 90 -8.484 -2.504 -3.487 1.00 0.00 O ATOM 1375 CB LEU A 90 -8.076 -5.267 -1.885 1.00 0.00 C ATOM 1376 CG LEU A 90 -7.918 -4.098 -0.912 1.00 0.00 C ATOM 1377 CD1 LEU A 90 -8.091 -4.571 0.523 1.00 0.00 C ATOM 1378 CD2 LEU A 90 -6.563 -3.430 -1.096 1.00 0.00 C ATOM 0 H LEU A 90 -7.176 -6.439 -3.941 1.00 0.00 H new ATOM 0 HA LEU A 90 -9.544 -4.828 -3.391 1.00 0.00 H new ATOM 0 HB2 LEU A 90 -8.834 -5.943 -1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 90 -7.138 -5.821 -1.911 1.00 0.00 H new ATOM 0 HG LEU A 90 -8.694 -3.364 -1.127 1.00 0.00 H new ATOM 0 HD11 LEU A 90 -7.975 -3.726 1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 90 -9.084 -5.002 0.647 1.00 0.00 H new ATOM 0 HD13 LEU A 90 -7.337 -5.325 0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 90 -6.468 -2.600 -0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 90 -5.771 -4.155 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 90 -6.478 -3.055 -2.116 1.00 0.00 H new ATOM 1390 N ILE A 91 -6.646 -3.571 -4.229 1.00 0.00 N ATOM 1391 CA ILE A 91 -5.963 -2.346 -4.627 1.00 0.00 C ATOM 1392 C ILE A 91 -6.695 -1.658 -5.775 1.00 0.00 C ATOM 1393 O ILE A 91 -6.741 -0.430 -5.848 1.00 0.00 O ATOM 1394 CB ILE A 91 -4.510 -2.625 -5.054 1.00 0.00 C ATOM 1395 CG1 ILE A 91 -3.774 -3.401 -3.961 1.00 0.00 C ATOM 1396 CG2 ILE A 91 -3.789 -1.321 -5.363 1.00 0.00 C ATOM 1397 CD1 ILE A 91 -3.527 -2.590 -2.708 1.00 0.00 C ATOM 0 H ILE A 91 -6.116 -4.425 -4.402 1.00 0.00 H new ATOM 0 HA ILE A 91 -5.958 -1.690 -3.757 1.00 0.00 H new ATOM 0 HB ILE A 91 -4.523 -3.233 -5.958 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -4.354 -4.287 -3.702 1.00 0.00 H new ATOM 0 HG13 ILE A 91 -2.818 -3.749 -4.354 1.00 0.00 H new ATOM 0 HG21 ILE A 91 -2.763 -1.535 -5.663 1.00 0.00 H new ATOM 0 HG22 ILE A 91 -4.304 -0.804 -6.173 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -3.783 -0.689 -4.475 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -3.001 -3.203 -1.976 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -2.921 -1.717 -2.953 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -4.480 -2.265 -2.291 1.00 0.00 H new ATOM 1409 N HIS A 92 -7.269 -2.458 -6.668 1.00 0.00 N ATOM 1410 CA HIS A 92 -8.003 -1.926 -7.811 1.00 0.00 C ATOM 1411 C HIS A 92 -9.064 -0.928 -7.360 1.00 0.00 C ATOM 1412 O HIS A 92 -9.520 -0.095 -8.143 1.00 0.00 O ATOM 1413 CB HIS A 92 -8.655 -3.063 -8.598 1.00 0.00 C ATOM 1414 CG HIS A 92 -8.943 -2.714 -10.026 1.00 0.00 C ATOM 1415 ND1 HIS A 92 -9.518 -1.519 -10.408 1.00 0.00 N ATOM 1416 CD2 HIS A 92 -8.731 -3.409 -11.168 1.00 0.00 C ATOM 1417 CE1 HIS A 92 -9.648 -1.497 -11.723 1.00 0.00 C ATOM 1418 NE2 HIS A 92 -9.178 -2.631 -12.208 1.00 0.00 N ATOM 0 H HIS A 92 -7.240 -3.477 -6.622 1.00 0.00 H new ATOM 0 HA HIS A 92 -7.295 -1.407 -8.457 1.00 0.00 H new ATOM 0 HB2 HIS A 92 -8.001 -3.935 -8.570 1.00 0.00 H new ATOM 0 HB3 HIS A 92 -9.586 -3.347 -8.107 1.00 0.00 H new ATOM 0 HD1 HIS A 92 -9.799 -0.770 -9.775 1.00 0.00 H new ATOM 0 HD2 HIS A 92 -8.292 -4.393 -11.247 1.00 0.00 H new ATOM 0 HE1 HIS A 92 -10.068 -0.688 -12.303 1.00 0.00 H new ATOM 1427 N TYR A 93 -9.454 -1.020 -6.093 1.00 0.00 N ATOM 1428 CA TYR A 93 -10.465 -0.128 -5.538 1.00 0.00 C ATOM 1429 C TYR A 93 -9.827 1.147 -4.994 1.00 0.00 C ATOM 1430 O TYR A 93 -10.168 2.253 -5.411 1.00 0.00 O ATOM 1431 CB TYR A 93 -11.246 -0.835 -4.429 1.00 0.00 C ATOM 1432 CG TYR A 93 -12.440 -1.615 -4.931 1.00 0.00 C ATOM 1433 CD1 TYR A 93 -12.278 -2.849 -5.549 1.00 0.00 C ATOM 1434 CD2 TYR A 93 -13.729 -1.118 -4.790 1.00 0.00 C ATOM 1435 CE1 TYR A 93 -13.365 -3.565 -6.011 1.00 0.00 C ATOM 1436 CE2 TYR A 93 -14.823 -1.828 -5.247 1.00 0.00 C ATOM 1437 CZ TYR A 93 -14.636 -3.051 -5.857 1.00 0.00 C ATOM 1438 OH TYR A 93 -15.723 -3.760 -6.316 1.00 0.00 O ATOM 0 H TYR A 93 -9.085 -1.703 -5.431 1.00 0.00 H new ATOM 0 HA TYR A 93 -11.152 0.145 -6.339 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -10.576 -1.513 -3.900 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -11.585 -0.093 -3.706 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -11.285 -3.255 -5.670 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -13.879 -0.160 -4.315 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -13.221 -4.522 -6.490 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -15.819 -1.428 -5.127 1.00 0.00 H new ATOM 0 HH TYR A 93 -16.544 -3.258 -6.128 1.00 0.00 H new ATOM 1448 N HIS A 94 -8.897 0.981 -4.058 1.00 0.00 N ATOM 1449 CA HIS A 94 -8.208 2.118 -3.455 1.00 0.00 C ATOM 1450 C HIS A 94 -7.569 2.995 -4.526 1.00 0.00 C ATOM 1451 O HIS A 94 -7.383 4.195 -4.328 1.00 0.00 O ATOM 1452 CB HIS A 94 -7.142 1.632 -2.473 1.00 0.00 C ATOM 1453 CG HIS A 94 -7.692 0.811 -1.348 1.00 0.00 C ATOM 1454 ND1 HIS A 94 -7.148 -0.212 -0.648 1.00 0.00 N flip ATOM 1455 CD2 HIS A 94 -8.953 1.004 -0.823 1.00 0.00 C flip ATOM 1456 CE1 HIS A 94 -8.078 -0.613 0.278 1.00 0.00 C flip ATOM 1457 NE2 HIS A 94 -9.159 0.137 0.152 1.00 0.00 N flip ATOM 0 H HIS A 94 -8.603 0.072 -3.701 1.00 0.00 H new ATOM 0 HA HIS A 94 -8.944 2.714 -2.915 1.00 0.00 H new ATOM 0 HB2 HIS A 94 -6.403 1.042 -3.015 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -6.620 2.495 -2.060 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -9.661 1.748 -1.157 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -7.948 -1.412 0.993 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -10.008 0.059 0.712 1.00 0.00 H new ATOM 1466 N GLN A 95 -7.234 2.388 -5.661 1.00 0.00 N ATOM 1467 CA GLN A 95 -6.614 3.115 -6.761 1.00 0.00 C ATOM 1468 C GLN A 95 -7.527 4.230 -7.261 1.00 0.00 C ATOM 1469 O GLN A 95 -7.066 5.323 -7.591 1.00 0.00 O ATOM 1470 CB GLN A 95 -6.282 2.159 -7.909 1.00 0.00 C ATOM 1471 CG GLN A 95 -4.898 1.539 -7.803 1.00 0.00 C ATOM 1472 CD GLN A 95 -4.326 1.153 -9.153 1.00 0.00 C ATOM 1473 OE1 GLN A 95 -4.544 0.042 -9.637 1.00 0.00 O ATOM 1474 NE2 GLN A 95 -3.593 2.072 -9.770 1.00 0.00 N ATOM 0 H GLN A 95 -7.382 1.395 -5.842 1.00 0.00 H new ATOM 0 HA GLN A 95 -5.692 3.564 -6.392 1.00 0.00 H new ATOM 0 HB2 GLN A 95 -7.027 1.363 -7.935 1.00 0.00 H new ATOM 0 HB3 GLN A 95 -6.358 2.698 -8.853 1.00 0.00 H new ATOM 0 HG2 GLN A 95 -4.225 2.244 -7.316 1.00 0.00 H new ATOM 0 HG3 GLN A 95 -4.948 0.655 -7.168 1.00 0.00 H new ATOM 0 HE21 GLN A 95 -3.438 2.980 -9.331 1.00 0.00 H new ATOM 0 HE22 GLN A 95 -3.185 1.870 -10.683 1.00 0.00 H new ATOM 1483 N HIS A 96 -8.825 3.946 -7.313 1.00 0.00 N ATOM 1484 CA HIS A 96 -9.804 4.925 -7.772 1.00 0.00 C ATOM 1485 C HIS A 96 -10.507 5.586 -6.591 1.00 0.00 C ATOM 1486 O HIS A 96 -10.540 6.811 -6.481 1.00 0.00 O ATOM 1487 CB HIS A 96 -10.832 4.260 -8.686 1.00 0.00 C ATOM 1488 CG HIS A 96 -10.242 3.687 -9.938 1.00 0.00 C ATOM 1489 ND1 HIS A 96 -10.337 4.304 -11.167 1.00 0.00 N ATOM 1490 CD2 HIS A 96 -9.541 2.547 -10.144 1.00 0.00 C ATOM 1491 CE1 HIS A 96 -9.723 3.568 -12.075 1.00 0.00 C ATOM 1492 NE2 HIS A 96 -9.232 2.497 -11.481 1.00 0.00 N ATOM 0 H HIS A 96 -9.223 3.046 -7.043 1.00 0.00 H new ATOM 0 HA HIS A 96 -9.275 5.695 -8.334 1.00 0.00 H new ATOM 0 HB2 HIS A 96 -11.335 3.465 -8.135 1.00 0.00 H new ATOM 0 HB3 HIS A 96 -11.593 4.992 -8.955 1.00 0.00 H new ATOM 0 HD2 HIS A 96 -9.275 1.814 -9.397 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -9.637 3.803 -13.126 1.00 0.00 H new ATOM 0 HE2 HIS A 96 -8.708 1.752 -11.941 1.00 0.00 H new ATOM 1501 N ASN A 97 -11.068 4.765 -5.709 1.00 0.00 N ATOM 1502 CA ASN A 97 -11.773 5.269 -4.535 1.00 0.00 C ATOM 1503 C ASN A 97 -11.229 4.634 -3.260 1.00 0.00 C ATOM 1504 O ASN A 97 -11.057 3.418 -3.184 1.00 0.00 O ATOM 1505 CB ASN A 97 -13.273 4.993 -4.657 1.00 0.00 C ATOM 1506 CG ASN A 97 -13.813 5.330 -6.033 1.00 0.00 C ATOM 1507 OD1 ASN A 97 -13.923 6.500 -6.399 1.00 0.00 O ATOM 1508 ND2 ASN A 97 -14.153 4.303 -6.803 1.00 0.00 N ATOM 0 H ASN A 97 -11.048 3.748 -5.785 1.00 0.00 H new ATOM 0 HA ASN A 97 -11.613 6.346 -4.480 1.00 0.00 H new ATOM 0 HB2 ASN A 97 -13.465 3.942 -4.442 1.00 0.00 H new ATOM 0 HB3 ASN A 97 -13.809 5.575 -3.907 1.00 0.00 H new ATOM 0 HD21 ASN A 97 -14.522 4.468 -7.739 1.00 0.00 H new ATOM 0 HD22 ASN A 97 -14.045 3.349 -6.458 1.00 0.00 H new ATOM 1515 N SER A 98 -10.959 5.467 -2.259 1.00 0.00 N ATOM 1516 CA SER A 98 -10.432 4.988 -0.986 1.00 0.00 C ATOM 1517 C SER A 98 -11.543 4.391 -0.128 1.00 0.00 C ATOM 1518 O SER A 98 -12.726 4.531 -0.439 1.00 0.00 O ATOM 1519 CB SER A 98 -9.747 6.128 -0.232 1.00 0.00 C ATOM 1520 OG SER A 98 -10.680 7.128 0.138 1.00 0.00 O ATOM 0 H SER A 98 -11.097 6.477 -2.305 1.00 0.00 H new ATOM 0 HA SER A 98 -9.699 4.208 -1.195 1.00 0.00 H new ATOM 0 HB2 SER A 98 -9.257 5.736 0.659 1.00 0.00 H new ATOM 0 HB3 SER A 98 -8.969 6.566 -0.857 1.00 0.00 H new ATOM 0 HG SER A 98 -10.217 7.845 0.620 1.00 0.00 H new ATOM 1526 N ALA A 99 -11.152 3.722 0.952 1.00 0.00 N ATOM 1527 CA ALA A 99 -12.114 3.104 1.858 1.00 0.00 C ATOM 1528 C ALA A 99 -12.060 3.749 3.239 1.00 0.00 C ATOM 1529 O ALA A 99 -12.207 3.072 4.256 1.00 0.00 O ATOM 1530 CB ALA A 99 -11.857 1.609 1.960 1.00 0.00 C ATOM 0 H ALA A 99 -10.176 3.594 1.221 1.00 0.00 H new ATOM 0 HA ALA A 99 -13.113 3.262 1.452 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -12.582 1.161 2.639 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -11.955 1.155 0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -10.850 1.438 2.340 1.00 0.00 H new ATOM 1536 N GLY A 100 -11.846 5.060 3.267 1.00 0.00 N ATOM 1537 CA GLY A 100 -11.774 5.773 4.530 1.00 0.00 C ATOM 1538 C GLY A 100 -10.456 6.497 4.713 1.00 0.00 C ATOM 1539 O GLY A 100 -9.982 7.178 3.803 1.00 0.00 O ATOM 0 H GLY A 100 -11.721 5.642 2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 100 -12.591 6.493 4.584 1.00 0.00 H new ATOM 0 HA3 GLY A 100 -11.915 5.069 5.350 1.00 0.00 H new ATOM 1543 N MET A 101 -9.862 6.354 5.893 1.00 0.00 N ATOM 1544 CA MET A 101 -8.590 7.000 6.192 1.00 0.00 C ATOM 1545 C MET A 101 -7.566 6.720 5.097 1.00 0.00 C ATOM 1546 O MET A 101 -6.610 7.475 4.920 1.00 0.00 O ATOM 1547 CB MET A 101 -8.055 6.520 7.542 1.00 0.00 C ATOM 1548 CG MET A 101 -8.718 7.190 8.734 1.00 0.00 C ATOM 1549 SD MET A 101 -8.349 6.363 10.293 1.00 0.00 S ATOM 1550 CE MET A 101 -7.946 7.765 11.332 1.00 0.00 C ATOM 0 H MET A 101 -10.242 5.796 6.658 1.00 0.00 H new ATOM 0 HA MET A 101 -8.760 8.076 6.238 1.00 0.00 H new ATOM 0 HB2 MET A 101 -8.197 5.442 7.617 1.00 0.00 H new ATOM 0 HB3 MET A 101 -6.981 6.704 7.584 1.00 0.00 H new ATOM 0 HG2 MET A 101 -8.389 8.228 8.791 1.00 0.00 H new ATOM 0 HG3 MET A 101 -9.797 7.206 8.583 1.00 0.00 H new ATOM 0 HE1 MET A 101 -7.694 7.415 12.333 1.00 0.00 H new ATOM 0 HE2 MET A 101 -7.095 8.298 10.909 1.00 0.00 H new ATOM 0 HE3 MET A 101 -8.803 8.436 11.387 1.00 0.00 H new ATOM 1560 N ILE A 102 -7.773 5.631 4.365 1.00 0.00 N ATOM 1561 CA ILE A 102 -6.869 5.252 3.287 1.00 0.00 C ATOM 1562 C ILE A 102 -6.754 6.365 2.250 1.00 0.00 C ATOM 1563 O ILE A 102 -7.759 6.889 1.770 1.00 0.00 O ATOM 1564 CB ILE A 102 -7.334 3.961 2.588 1.00 0.00 C ATOM 1565 CG1 ILE A 102 -7.355 2.797 3.581 1.00 0.00 C ATOM 1566 CG2 ILE A 102 -6.429 3.642 1.408 1.00 0.00 C ATOM 1567 CD1 ILE A 102 -6.014 2.533 4.230 1.00 0.00 C ATOM 0 H ILE A 102 -8.559 4.995 4.499 1.00 0.00 H new ATOM 0 HA ILE A 102 -5.893 5.078 3.741 1.00 0.00 H new ATOM 0 HB ILE A 102 -8.346 4.112 2.213 1.00 0.00 H new ATOM 0 HG12 ILE A 102 -8.091 3.006 4.358 1.00 0.00 H new ATOM 0 HG13 ILE A 102 -7.684 1.895 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 102 -6.771 2.727 0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 102 -6.460 4.464 0.693 1.00 0.00 H new ATOM 0 HG23 ILE A 102 -5.406 3.506 1.760 1.00 0.00 H new ATOM 0 HD11 ILE A 102 -6.103 1.695 4.922 1.00 0.00 H new ATOM 0 HD12 ILE A 102 -5.279 2.293 3.462 1.00 0.00 H new ATOM 0 HD13 ILE A 102 -5.692 3.421 4.775 1.00 0.00 H new ATOM 1579 N THR A 103 -5.520 6.720 1.905 1.00 0.00 N ATOM 1580 CA THR A 103 -5.272 7.769 0.924 1.00 0.00 C ATOM 1581 C THR A 103 -5.384 7.230 -0.497 1.00 0.00 C ATOM 1582 O THR A 103 -4.824 6.182 -0.821 1.00 0.00 O ATOM 1583 CB THR A 103 -3.878 8.398 1.114 1.00 0.00 C ATOM 1584 OG1 THR A 103 -3.703 8.797 2.478 1.00 0.00 O ATOM 1585 CG2 THR A 103 -3.699 9.600 0.201 1.00 0.00 C ATOM 0 H THR A 103 -4.676 6.296 2.291 1.00 0.00 H new ATOM 0 HA THR A 103 -6.032 8.534 1.081 1.00 0.00 H new ATOM 0 HB THR A 103 -3.127 7.651 0.856 1.00 0.00 H new ATOM 0 HG1 THR A 103 -2.814 9.194 2.591 1.00 0.00 H new ATOM 0 HG21 THR A 103 -2.708 10.028 0.353 1.00 0.00 H new ATOM 0 HG22 THR A 103 -3.804 9.287 -0.838 1.00 0.00 H new ATOM 0 HG23 THR A 103 -4.456 10.349 0.433 1.00 0.00 H new ATOM 1593 N ARG A 104 -6.110 7.953 -1.343 1.00 0.00 N ATOM 1594 CA ARG A 104 -6.296 7.547 -2.732 1.00 0.00 C ATOM 1595 C ARG A 104 -4.951 7.306 -3.412 1.00 0.00 C ATOM 1596 O ARG A 104 -4.313 8.239 -3.900 1.00 0.00 O ATOM 1597 CB ARG A 104 -7.082 8.614 -3.497 1.00 0.00 C ATOM 1598 CG ARG A 104 -8.559 8.652 -3.142 1.00 0.00 C ATOM 1599 CD ARG A 104 -8.827 9.585 -1.972 1.00 0.00 C ATOM 1600 NE ARG A 104 -8.213 10.896 -2.164 1.00 0.00 N ATOM 1601 CZ ARG A 104 -8.663 11.799 -3.027 1.00 0.00 C ATOM 1602 NH1 ARG A 104 -9.728 11.536 -3.773 1.00 0.00 N ATOM 1603 NH2 ARG A 104 -8.050 12.970 -3.145 1.00 0.00 N ATOM 0 H ARG A 104 -6.579 8.823 -1.092 1.00 0.00 H new ATOM 0 HA ARG A 104 -6.861 6.615 -2.739 1.00 0.00 H new ATOM 0 HB2 ARG A 104 -6.643 9.591 -3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 104 -6.978 8.433 -4.567 1.00 0.00 H new ATOM 0 HG2 ARG A 104 -9.134 8.979 -4.008 1.00 0.00 H new ATOM 0 HG3 ARG A 104 -8.900 7.647 -2.893 1.00 0.00 H new ATOM 0 HD2 ARG A 104 -9.903 9.704 -1.843 1.00 0.00 H new ATOM 0 HD3 ARG A 104 -8.444 9.136 -1.056 1.00 0.00 H new ATOM 0 HE ARG A 104 -7.393 11.131 -1.604 1.00 0.00 H new ATOM 0 HH11 ARG A 104 -10.204 10.638 -3.684 1.00 0.00 H new ATOM 0 HH12 ARG A 104 -10.071 12.232 -4.435 1.00 0.00 H new ATOM 0 HH21 ARG A 104 -7.232 13.177 -2.572 1.00 0.00 H new ATOM 0 HH22 ARG A 104 -8.397 13.663 -3.808 1.00 0.00 H new ATOM 1617 N LEU A 105 -4.526 6.047 -3.440 1.00 0.00 N ATOM 1618 CA LEU A 105 -3.257 5.681 -4.060 1.00 0.00 C ATOM 1619 C LEU A 105 -3.042 6.455 -5.356 1.00 0.00 C ATOM 1620 O LEU A 105 -3.776 6.273 -6.328 1.00 0.00 O ATOM 1621 CB LEU A 105 -3.217 4.178 -4.336 1.00 0.00 C ATOM 1622 CG LEU A 105 -3.800 3.279 -3.246 1.00 0.00 C ATOM 1623 CD1 LEU A 105 -3.565 1.813 -3.579 1.00 0.00 C ATOM 1624 CD2 LEU A 105 -3.198 3.623 -1.891 1.00 0.00 C ATOM 0 H LEU A 105 -5.042 5.263 -3.041 1.00 0.00 H new ATOM 0 HA LEU A 105 -2.455 5.938 -3.368 1.00 0.00 H new ATOM 0 HB2 LEU A 105 -3.755 3.985 -5.264 1.00 0.00 H new ATOM 0 HB3 LEU A 105 -2.180 3.887 -4.502 1.00 0.00 H new ATOM 0 HG LEU A 105 -4.875 3.451 -3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 105 -3.987 1.189 -2.791 1.00 0.00 H new ATOM 0 HD12 LEU A 105 -4.045 1.574 -4.528 1.00 0.00 H new ATOM 0 HD13 LEU A 105 -2.494 1.625 -3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 105 -3.625 2.973 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 105 -2.118 3.481 -1.926 1.00 0.00 H new ATOM 0 HD23 LEU A 105 -3.419 4.662 -1.648 1.00 0.00 H new ATOM 1636 N ARG A 106 -2.030 7.316 -5.365 1.00 0.00 N ATOM 1637 CA ARG A 106 -1.717 8.116 -6.543 1.00 0.00 C ATOM 1638 C ARG A 106 -1.066 7.260 -7.625 1.00 0.00 C ATOM 1639 O ARG A 106 -1.624 7.075 -8.706 1.00 0.00 O ATOM 1640 CB ARG A 106 -0.791 9.275 -6.168 1.00 0.00 C ATOM 1641 CG ARG A 106 -0.218 10.009 -7.369 1.00 0.00 C ATOM 1642 CD ARG A 106 0.389 11.344 -6.967 1.00 0.00 C ATOM 1643 NE ARG A 106 0.971 12.046 -8.108 1.00 0.00 N ATOM 1644 CZ ARG A 106 1.269 13.341 -8.101 1.00 0.00 C ATOM 1645 NH1 ARG A 106 1.040 14.071 -7.017 1.00 0.00 N ATOM 1646 NH2 ARG A 106 1.796 13.907 -9.178 1.00 0.00 N ATOM 0 H ARG A 106 -1.412 7.478 -4.569 1.00 0.00 H new ATOM 0 HA ARG A 106 -2.651 8.519 -6.936 1.00 0.00 H new ATOM 0 HB2 ARG A 106 -1.342 9.983 -5.549 1.00 0.00 H new ATOM 0 HB3 ARG A 106 0.030 8.892 -5.561 1.00 0.00 H new ATOM 0 HG2 ARG A 106 0.543 9.391 -7.846 1.00 0.00 H new ATOM 0 HG3 ARG A 106 -1.004 10.172 -8.106 1.00 0.00 H new ATOM 0 HD2 ARG A 106 -0.379 11.969 -6.510 1.00 0.00 H new ATOM 0 HD3 ARG A 106 1.158 11.180 -6.212 1.00 0.00 H new ATOM 0 HE ARG A 106 1.159 11.513 -8.957 1.00 0.00 H new ATOM 0 HH11 ARG A 106 0.635 13.638 -6.187 1.00 0.00 H new ATOM 0 HH12 ARG A 106 1.269 15.065 -7.014 1.00 0.00 H new ATOM 0 HH21 ARG A 106 1.973 13.348 -10.013 1.00 0.00 H new ATOM 0 HH22 ARG A 106 2.024 14.901 -9.172 1.00 0.00 H new ATOM 1660 N HIS A 107 0.121 6.739 -7.325 1.00 0.00 N ATOM 1661 CA HIS A 107 0.850 5.901 -8.272 1.00 0.00 C ATOM 1662 C HIS A 107 1.625 4.808 -7.544 1.00 0.00 C ATOM 1663 O HIS A 107 2.097 4.990 -6.422 1.00 0.00 O ATOM 1664 CB HIS A 107 1.806 6.753 -9.107 1.00 0.00 C ATOM 1665 CG HIS A 107 1.185 7.307 -10.352 1.00 0.00 C ATOM 1666 ND1 HIS A 107 0.926 6.540 -11.468 1.00 0.00 N ATOM 1667 CD2 HIS A 107 0.769 8.559 -10.652 1.00 0.00 C ATOM 1668 CE1 HIS A 107 0.380 7.297 -12.402 1.00 0.00 C ATOM 1669 NE2 HIS A 107 0.272 8.526 -11.932 1.00 0.00 N ATOM 0 H HIS A 107 0.598 6.882 -6.435 1.00 0.00 H new ATOM 0 HA HIS A 107 0.126 5.427 -8.935 1.00 0.00 H new ATOM 0 HB2 HIS A 107 2.172 7.578 -8.496 1.00 0.00 H new ATOM 0 HB3 HIS A 107 2.672 6.150 -9.380 1.00 0.00 H new ATOM 0 HD2 HIS A 107 0.818 9.423 -10.006 1.00 0.00 H new ATOM 0 HE1 HIS A 107 0.074 6.967 -13.384 1.00 0.00 H new ATOM 0 HE2 HIS A 107 -0.117 9.322 -12.437 1.00 0.00 H new ATOM 1678 N PRO A 108 1.760 3.643 -8.197 1.00 0.00 N ATOM 1679 CA PRO A 108 2.478 2.498 -7.630 1.00 0.00 C ATOM 1680 C PRO A 108 3.981 2.738 -7.548 1.00 0.00 C ATOM 1681 O PRO A 108 4.564 3.389 -8.416 1.00 0.00 O ATOM 1682 CB PRO A 108 2.170 1.365 -8.614 1.00 0.00 C ATOM 1683 CG PRO A 108 1.877 2.053 -9.902 1.00 0.00 C ATOM 1684 CD PRO A 108 1.223 3.356 -9.537 1.00 0.00 C ATOM 0 HA PRO A 108 2.168 2.289 -6.606 1.00 0.00 H new ATOM 0 HB2 PRO A 108 3.016 0.685 -8.712 1.00 0.00 H new ATOM 0 HB3 PRO A 108 1.320 0.771 -8.280 1.00 0.00 H new ATOM 0 HG2 PRO A 108 2.791 2.221 -10.471 1.00 0.00 H new ATOM 0 HG3 PRO A 108 1.220 1.448 -10.527 1.00 0.00 H new ATOM 0 HD2 PRO A 108 1.473 4.144 -10.247 1.00 0.00 H new ATOM 0 HD3 PRO A 108 0.136 3.271 -9.525 1.00 0.00 H new ATOM 1692 N VAL A 109 4.604 2.210 -6.500 1.00 0.00 N ATOM 1693 CA VAL A 109 6.041 2.366 -6.305 1.00 0.00 C ATOM 1694 C VAL A 109 6.723 1.012 -6.143 1.00 0.00 C ATOM 1695 O VAL A 109 6.188 0.107 -5.502 1.00 0.00 O ATOM 1696 CB VAL A 109 6.349 3.235 -5.072 1.00 0.00 C ATOM 1697 CG1 VAL A 109 7.816 3.118 -4.688 1.00 0.00 C ATOM 1698 CG2 VAL A 109 5.973 4.685 -5.335 1.00 0.00 C ATOM 0 H VAL A 109 4.136 1.670 -5.772 1.00 0.00 H new ATOM 0 HA VAL A 109 6.430 2.861 -7.195 1.00 0.00 H new ATOM 0 HB VAL A 109 5.750 2.874 -4.236 1.00 0.00 H new ATOM 0 HG11 VAL A 109 8.014 3.739 -3.815 1.00 0.00 H new ATOM 0 HG12 VAL A 109 8.049 2.079 -4.455 1.00 0.00 H new ATOM 0 HG13 VAL A 109 8.437 3.452 -5.519 1.00 0.00 H new ATOM 0 HG21 VAL A 109 6.197 5.285 -4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 109 6.544 5.061 -6.184 1.00 0.00 H new ATOM 0 HG23 VAL A 109 4.908 4.750 -5.557 1.00 0.00 H new ATOM 1708 N SER A 110 7.909 0.879 -6.728 1.00 0.00 N ATOM 1709 CA SER A 110 8.665 -0.365 -6.651 1.00 0.00 C ATOM 1710 C SER A 110 10.141 -0.124 -6.952 1.00 0.00 C ATOM 1711 O SER A 110 10.499 0.845 -7.620 1.00 0.00 O ATOM 1712 CB SER A 110 8.095 -1.394 -7.630 1.00 0.00 C ATOM 1713 OG SER A 110 7.832 -0.805 -8.892 1.00 0.00 O ATOM 0 H SER A 110 8.367 1.618 -7.261 1.00 0.00 H new ATOM 0 HA SER A 110 8.578 -0.752 -5.636 1.00 0.00 H new ATOM 0 HB2 SER A 110 8.800 -2.217 -7.749 1.00 0.00 H new ATOM 0 HB3 SER A 110 7.176 -1.817 -7.224 1.00 0.00 H new ATOM 0 HG SER A 110 6.890 -0.939 -9.125 1.00 0.00 H new