USER MOD reduce.3.24.130724 H: found=0, std=0, add=651, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 653 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 Single : A 13 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.146) USER MOD Single : A 14 GLN : amide:sc= -2.33! C(o=-2.3!,f=-3.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -50:sc= 0.346 USER MOD Single : A 34 THR OG1 : rot 142:sc= 1.37 USER MOD Single : A 39 ASN :FLIP amide:sc= -0.101 F(o=-2!,f=-0.1) USER MOD Single : A 40 MET CE :methyl 156:sc= -0.605 (180deg=-1.05) USER MOD Single : A 41 MET CE :methyl 159:sc= -0.128 (180deg=-0.59) USER MOD Single : A 42 HIS : no HD1:sc= -0.631 X(o=-0.63,f=-0.91) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -21:sc= -0.122 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -3.79! C(o=-6!,f=-3.8!) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.395 F(o=-0.97,f=-0.39) USER MOD Single : A 59 MET CE :methyl -176:sc= -3.04! (180deg=-3.14!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -3.64! C(o=-3.6!,f=-14!) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= -0.843 USER MOD Single : A 74 CYS SG : rot 73:sc= 0.884 USER MOD Single : A 75 GLN : amide:sc= -0.0722 K(o=-0.072,f=-1.7!) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 ASN : amide:sc= 0.635 K(o=0.63,f=-3.5!) USER MOD Single : A 84 GLN : amide:sc= -0.859 X(o=-0.86,f=-0.85) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0433 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 ASN :FLIP amide:sc= -0.0432 F(o=-3.7!,f=-0.043) USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.677 1.222 -10.803 1.00 0.00 N ATOM 60 CA GLY A 7 -7.681 0.849 -11.791 1.00 0.00 C ATOM 61 C GLY A 7 -6.265 1.050 -11.290 1.00 0.00 C ATOM 62 O GLY A 7 -6.043 1.241 -10.094 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.821 -0.196 -12.067 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.831 1.440 -12.695 1.00 0.00 H new ATOM 66 N ASP A 8 -5.304 1.005 -12.206 1.00 0.00 N ATOM 67 CA ASP A 8 -3.900 1.184 -11.851 1.00 0.00 C ATOM 68 C ASP A 8 -3.682 2.523 -11.154 1.00 0.00 C ATOM 69 O ASP A 8 -4.062 3.573 -11.671 1.00 0.00 O ATOM 70 CB ASP A 8 -3.021 1.095 -13.100 1.00 0.00 C ATOM 71 CG ASP A 8 -3.691 1.691 -14.323 1.00 0.00 C ATOM 72 OD1 ASP A 8 -3.518 2.904 -14.563 1.00 0.00 O ATOM 73 OD2 ASP A 8 -4.388 0.943 -15.040 1.00 0.00 O ATOM 0 H ASP A 8 -5.471 0.846 -13.200 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.620 0.387 -11.162 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.080 1.613 -12.916 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.777 0.051 -13.295 1.00 0.00 H new ATOM 78 N VAL A 9 -3.068 2.478 -9.976 1.00 0.00 N ATOM 79 CA VAL A 9 -2.799 3.687 -9.207 1.00 0.00 C ATOM 80 C VAL A 9 -1.303 3.878 -8.989 1.00 0.00 C ATOM 81 O VAL A 9 -0.554 2.909 -8.860 1.00 0.00 O ATOM 82 CB VAL A 9 -3.506 3.651 -7.839 1.00 0.00 C ATOM 83 CG1 VAL A 9 -2.943 4.723 -6.919 1.00 0.00 C ATOM 84 CG2 VAL A 9 -5.008 3.820 -8.011 1.00 0.00 C ATOM 0 H VAL A 9 -2.747 1.617 -9.533 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.188 4.524 -9.787 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.323 2.679 -7.380 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.454 4.682 -5.957 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.877 4.552 -6.770 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.094 5.704 -7.369 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.491 3.792 -7.034 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.214 4.777 -8.491 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.396 3.012 -8.631 1.00 0.00 H new ATOM 94 N PHE A 10 -0.872 5.134 -8.948 1.00 0.00 N ATOM 95 CA PHE A 10 0.537 5.453 -8.745 1.00 0.00 C ATOM 96 C PHE A 10 0.707 6.479 -7.628 1.00 0.00 C ATOM 97 O PHE A 10 0.353 7.648 -7.785 1.00 0.00 O ATOM 98 CB PHE A 10 1.152 5.987 -10.041 1.00 0.00 C ATOM 99 CG PHE A 10 1.376 4.925 -11.079 1.00 0.00 C ATOM 100 CD1 PHE A 10 2.492 4.105 -11.021 1.00 0.00 C ATOM 101 CD2 PHE A 10 0.472 4.747 -12.113 1.00 0.00 C ATOM 102 CE1 PHE A 10 2.701 3.128 -11.976 1.00 0.00 C ATOM 103 CE2 PHE A 10 0.676 3.771 -13.071 1.00 0.00 C ATOM 104 CZ PHE A 10 1.791 2.960 -13.001 1.00 0.00 C ATOM 0 H PHE A 10 -1.478 5.948 -9.053 1.00 0.00 H new ATOM 0 HA PHE A 10 1.053 4.538 -8.455 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.499 6.756 -10.454 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.104 6.467 -9.812 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.206 4.231 -10.221 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.403 5.378 -12.172 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.575 2.496 -11.921 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.036 3.643 -13.873 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.951 2.195 -13.747 1.00 0.00 H new ATOM 114 N ILE A 11 1.251 6.032 -6.501 1.00 0.00 N ATOM 115 CA ILE A 11 1.468 6.910 -5.358 1.00 0.00 C ATOM 116 C ILE A 11 2.870 7.510 -5.385 1.00 0.00 C ATOM 117 O ILE A 11 3.859 6.813 -5.161 1.00 0.00 O ATOM 118 CB ILE A 11 1.269 6.162 -4.027 1.00 0.00 C ATOM 119 CG1 ILE A 11 -0.168 5.646 -3.917 1.00 0.00 C ATOM 120 CG2 ILE A 11 1.602 7.070 -2.853 1.00 0.00 C ATOM 121 CD1 ILE A 11 -1.209 6.742 -3.976 1.00 0.00 C ATOM 0 H ILE A 11 1.549 5.068 -6.355 1.00 0.00 H new ATOM 0 HA ILE A 11 0.730 7.709 -5.430 1.00 0.00 H new ATOM 0 HB ILE A 11 1.946 5.308 -4.003 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.353 4.936 -4.723 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.279 5.100 -2.980 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.456 6.526 -1.920 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.640 7.393 -2.926 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.948 7.942 -2.871 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.204 6.304 -3.892 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.049 7.440 -3.154 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.125 7.273 -4.924 1.00 0.00 H new ATOM 133 N GLU A 12 2.947 8.809 -5.660 1.00 0.00 N ATOM 134 CA GLU A 12 4.228 9.503 -5.716 1.00 0.00 C ATOM 135 C GLU A 12 4.588 10.088 -4.353 1.00 0.00 C ATOM 136 O GLU A 12 3.971 11.050 -3.894 1.00 0.00 O ATOM 137 CB GLU A 12 4.186 10.615 -6.766 1.00 0.00 C ATOM 138 CG GLU A 12 4.402 10.119 -8.186 1.00 0.00 C ATOM 139 CD GLU A 12 4.987 11.185 -9.092 1.00 0.00 C ATOM 140 OE1 GLU A 12 5.937 11.873 -8.664 1.00 0.00 O ATOM 141 OE2 GLU A 12 4.495 11.330 -10.231 1.00 0.00 O ATOM 0 H GLU A 12 2.138 9.401 -5.847 1.00 0.00 H new ATOM 0 HA GLU A 12 4.993 8.779 -5.996 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.222 11.121 -6.709 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.949 11.356 -6.529 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.068 9.256 -8.168 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.451 9.779 -8.597 1.00 0.00 H new ATOM 148 N LYS A 13 5.592 9.501 -3.711 1.00 0.00 N ATOM 149 CA LYS A 13 6.037 9.963 -2.401 1.00 0.00 C ATOM 150 C LYS A 13 7.558 10.081 -2.354 1.00 0.00 C ATOM 151 O LYS A 13 8.235 9.893 -3.364 1.00 0.00 O ATOM 152 CB LYS A 13 5.555 9.006 -1.309 1.00 0.00 C ATOM 153 CG LYS A 13 6.308 7.687 -1.279 1.00 0.00 C ATOM 154 CD LYS A 13 6.372 7.113 0.126 1.00 0.00 C ATOM 155 CE LYS A 13 6.449 5.594 0.104 1.00 0.00 C ATOM 156 NZ LYS A 13 5.104 4.973 -0.054 1.00 0.00 N ATOM 0 H LYS A 13 6.113 8.704 -4.076 1.00 0.00 H new ATOM 0 HA LYS A 13 5.608 10.949 -2.226 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.656 9.494 -0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.494 8.805 -1.456 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.820 6.973 -1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.319 7.835 -1.659 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.242 7.515 0.645 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.492 7.426 0.689 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.095 5.275 -0.714 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.906 5.240 1.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.210 3.998 -0.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.616 4.964 0.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.546 5.523 -0.737 1.00 0.00 H new ATOM 170 N GLN A 14 8.086 10.391 -1.174 1.00 0.00 N ATOM 171 CA GLN A 14 9.526 10.532 -0.997 1.00 0.00 C ATOM 172 C GLN A 14 10.091 9.373 -0.183 1.00 0.00 C ATOM 173 O GLN A 14 9.422 8.838 0.702 1.00 0.00 O ATOM 174 CB GLN A 14 9.849 11.859 -0.307 1.00 0.00 C ATOM 175 CG GLN A 14 9.161 13.057 -0.942 1.00 0.00 C ATOM 176 CD GLN A 14 7.656 13.033 -0.755 1.00 0.00 C ATOM 177 OE1 GLN A 14 7.159 12.725 0.328 1.00 0.00 O ATOM 178 NE2 GLN A 14 6.923 13.358 -1.813 1.00 0.00 N ATOM 0 H GLN A 14 7.539 10.549 -0.328 1.00 0.00 H new ATOM 0 HA GLN A 14 9.990 10.520 -1.983 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.556 11.795 0.741 1.00 0.00 H new ATOM 0 HB3 GLN A 14 10.927 12.017 -0.327 1.00 0.00 H new ATOM 0 HG2 GLN A 14 9.562 13.973 -0.509 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.391 13.080 -2.007 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.378 13.607 -2.691 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.905 13.359 -1.747 1.00 0.00 H new ATOM 187 N LYS A 15 11.325 8.988 -0.488 1.00 0.00 N ATOM 188 CA LYS A 15 11.982 7.892 0.215 1.00 0.00 C ATOM 189 C LYS A 15 12.059 8.175 1.712 1.00 0.00 C ATOM 190 O LYS A 15 12.060 9.330 2.136 1.00 0.00 O ATOM 191 CB LYS A 15 13.388 7.668 -0.346 1.00 0.00 C ATOM 192 CG LYS A 15 13.408 7.368 -1.835 1.00 0.00 C ATOM 193 CD LYS A 15 14.724 7.784 -2.470 1.00 0.00 C ATOM 194 CE LYS A 15 14.907 7.150 -3.840 1.00 0.00 C ATOM 195 NZ LYS A 15 16.018 7.785 -4.602 1.00 0.00 N ATOM 0 H LYS A 15 11.891 9.419 -1.218 1.00 0.00 H new ATOM 0 HA LYS A 15 11.390 6.990 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 15 13.992 8.555 -0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.856 6.842 0.189 1.00 0.00 H new ATOM 0 HG2 LYS A 15 13.247 6.302 -1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.586 7.891 -2.324 1.00 0.00 H new ATOM 0 HD2 LYS A 15 14.757 8.870 -2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 15 15.550 7.494 -1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 15 15.109 6.085 -3.723 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.981 7.238 -4.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 16.110 7.324 -5.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.814 8.796 -4.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 16.907 7.679 -4.073 1.00 0.00 H new ATOM 209 N GLY A 16 12.126 7.112 2.508 1.00 0.00 N ATOM 210 CA GLY A 16 12.204 7.268 3.949 1.00 0.00 C ATOM 211 C GLY A 16 10.845 7.489 4.583 1.00 0.00 C ATOM 212 O GLY A 16 10.616 7.095 5.726 1.00 0.00 O ATOM 0 H GLY A 16 12.128 6.146 2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 16 12.664 6.380 4.383 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.853 8.111 4.185 1.00 0.00 H new ATOM 216 N GLU A 17 9.943 8.122 3.840 1.00 0.00 N ATOM 217 CA GLU A 17 8.601 8.397 4.339 1.00 0.00 C ATOM 218 C GLU A 17 7.686 7.194 4.129 1.00 0.00 C ATOM 219 O GLU A 17 7.927 6.363 3.253 1.00 0.00 O ATOM 220 CB GLU A 17 8.015 9.626 3.640 1.00 0.00 C ATOM 221 CG GLU A 17 9.005 10.767 3.482 1.00 0.00 C ATOM 222 CD GLU A 17 9.438 11.352 4.812 1.00 0.00 C ATOM 223 OE1 GLU A 17 8.587 11.450 5.721 1.00 0.00 O ATOM 224 OE2 GLU A 17 10.626 11.713 4.944 1.00 0.00 O ATOM 0 H GLU A 17 10.117 8.454 2.891 1.00 0.00 H new ATOM 0 HA GLU A 17 8.672 8.596 5.408 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.650 9.334 2.655 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.154 9.980 4.207 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.883 10.410 2.944 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.555 11.552 2.873 1.00 0.00 H new ATOM 231 N ILE A 18 6.636 7.108 4.939 1.00 0.00 N ATOM 232 CA ILE A 18 5.685 6.008 4.843 1.00 0.00 C ATOM 233 C ILE A 18 4.543 6.351 3.892 1.00 0.00 C ATOM 234 O ILE A 18 4.412 7.492 3.448 1.00 0.00 O ATOM 235 CB ILE A 18 5.101 5.647 6.221 1.00 0.00 C ATOM 236 CG1 ILE A 18 4.504 6.888 6.888 1.00 0.00 C ATOM 237 CG2 ILE A 18 6.172 5.027 7.105 1.00 0.00 C ATOM 238 CD1 ILE A 18 3.464 6.568 7.939 1.00 0.00 C ATOM 0 H ILE A 18 6.423 7.787 5.669 1.00 0.00 H new ATOM 0 HA ILE A 18 6.233 5.150 4.454 1.00 0.00 H new ATOM 0 HB ILE A 18 4.305 4.915 6.081 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.307 7.466 7.347 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.053 7.520 6.123 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.743 4.777 8.076 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.554 4.122 6.633 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.988 5.737 7.241 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.084 7.495 8.369 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.642 6.017 7.482 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.915 5.961 8.724 1.00 0.00 H new ATOM 250 N LEU A 19 3.717 5.356 3.586 1.00 0.00 N ATOM 251 CA LEU A 19 2.583 5.552 2.689 1.00 0.00 C ATOM 252 C LEU A 19 1.468 6.327 3.384 1.00 0.00 C ATOM 253 O LEU A 19 0.397 6.537 2.815 1.00 0.00 O ATOM 254 CB LEU A 19 2.055 4.202 2.201 1.00 0.00 C ATOM 255 CG LEU A 19 1.016 4.254 1.080 1.00 0.00 C ATOM 256 CD1 LEU A 19 1.582 4.966 -0.139 1.00 0.00 C ATOM 257 CD2 LEU A 19 0.557 2.850 0.713 1.00 0.00 C ATOM 0 H LEU A 19 3.811 4.406 3.946 1.00 0.00 H new ATOM 0 HA LEU A 19 2.924 6.133 1.832 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.901 3.606 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.618 3.677 3.050 1.00 0.00 H new ATOM 0 HG LEU A 19 0.153 4.816 1.436 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.829 4.994 -0.927 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.862 5.984 0.132 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.462 4.431 -0.497 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.182 2.906 -0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.412 2.264 0.376 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.112 2.373 1.586 1.00 0.00 H new ATOM 269 N GLY A 20 1.727 6.751 4.617 1.00 0.00 N ATOM 270 CA GLY A 20 0.736 7.500 5.367 1.00 0.00 C ATOM 271 C GLY A 20 -0.679 7.039 5.081 1.00 0.00 C ATOM 272 O GLY A 20 -1.556 7.849 4.782 1.00 0.00 O ATOM 0 H GLY A 20 2.605 6.589 5.110 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.939 7.399 6.433 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.826 8.559 5.125 1.00 0.00 H new ATOM 276 N VAL A 21 -0.903 5.731 5.170 1.00 0.00 N ATOM 277 CA VAL A 21 -2.221 5.163 4.917 1.00 0.00 C ATOM 278 C VAL A 21 -2.429 3.881 5.716 1.00 0.00 C ATOM 279 O VAL A 21 -1.509 3.077 5.872 1.00 0.00 O ATOM 280 CB VAL A 21 -2.425 4.861 3.421 1.00 0.00 C ATOM 281 CG1 VAL A 21 -1.818 3.514 3.060 1.00 0.00 C ATOM 282 CG2 VAL A 21 -3.904 4.901 3.066 1.00 0.00 C ATOM 0 H VAL A 21 -0.188 5.046 5.415 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.952 5.907 5.232 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.915 5.630 2.841 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.972 3.318 1.999 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.750 3.527 3.275 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.297 2.730 3.647 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.029 4.685 2.005 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.440 4.155 3.654 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.304 5.891 3.285 1.00 0.00 H new ATOM 292 N VAL A 22 -3.645 3.694 6.220 1.00 0.00 N ATOM 293 CA VAL A 22 -3.975 2.509 7.002 1.00 0.00 C ATOM 294 C VAL A 22 -4.850 1.550 6.203 1.00 0.00 C ATOM 295 O VAL A 22 -5.723 1.975 5.446 1.00 0.00 O ATOM 296 CB VAL A 22 -4.701 2.882 8.308 1.00 0.00 C ATOM 297 CG1 VAL A 22 -5.022 1.633 9.116 1.00 0.00 C ATOM 298 CG2 VAL A 22 -3.862 3.854 9.124 1.00 0.00 C ATOM 0 H VAL A 22 -4.418 4.349 6.100 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.033 2.019 7.247 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.641 3.373 8.054 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.535 1.916 10.035 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.664 0.976 8.530 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.097 1.111 9.362 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.390 4.107 10.043 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.906 3.392 9.370 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.688 4.760 8.544 1.00 0.00 H new ATOM 308 N ILE A 23 -4.610 0.254 6.376 1.00 0.00 N ATOM 309 CA ILE A 23 -5.378 -0.765 5.673 1.00 0.00 C ATOM 310 C ILE A 23 -5.983 -1.769 6.648 1.00 0.00 C ATOM 311 O ILE A 23 -5.582 -1.842 7.810 1.00 0.00 O ATOM 312 CB ILE A 23 -4.508 -1.520 4.651 1.00 0.00 C ATOM 313 CG1 ILE A 23 -3.380 -2.270 5.363 1.00 0.00 C ATOM 314 CG2 ILE A 23 -3.941 -0.554 3.621 1.00 0.00 C ATOM 315 CD1 ILE A 23 -2.910 -3.501 4.622 1.00 0.00 C ATOM 0 H ILE A 23 -3.890 -0.114 6.997 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.179 -0.247 5.145 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.132 -2.248 4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.536 -1.594 5.500 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.720 -2.562 6.357 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.328 -1.103 2.906 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.759 -0.061 3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.329 0.195 4.123 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.110 -3.981 5.185 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.741 -4.196 4.508 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.539 -3.214 3.638 1.00 0.00 H new ATOM 327 N VAL A 24 -6.950 -2.544 6.168 1.00 0.00 N ATOM 328 CA VAL A 24 -7.609 -3.546 6.996 1.00 0.00 C ATOM 329 C VAL A 24 -8.169 -4.681 6.145 1.00 0.00 C ATOM 330 O VAL A 24 -8.102 -4.640 4.917 1.00 0.00 O ATOM 331 CB VAL A 24 -8.752 -2.928 7.823 1.00 0.00 C ATOM 332 CG1 VAL A 24 -8.204 -1.923 8.824 1.00 0.00 C ATOM 333 CG2 VAL A 24 -9.779 -2.277 6.909 1.00 0.00 C ATOM 0 H VAL A 24 -7.294 -2.497 5.209 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.853 -3.942 7.674 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.247 -3.725 8.378 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -9.026 -1.497 9.399 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.510 -2.423 9.499 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.682 -1.127 8.292 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -10.579 -1.846 7.510 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.300 -1.491 6.325 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.195 -3.027 6.236 1.00 0.00 H new ATOM 343 N GLU A 25 -8.721 -5.693 6.807 1.00 0.00 N ATOM 344 CA GLU A 25 -9.292 -6.840 6.110 1.00 0.00 C ATOM 345 C GLU A 25 -10.452 -6.410 5.215 1.00 0.00 C ATOM 346 O GLU A 25 -11.359 -5.704 5.654 1.00 0.00 O ATOM 347 CB GLU A 25 -9.771 -7.889 7.115 1.00 0.00 C ATOM 348 CG GLU A 25 -8.710 -8.292 8.126 1.00 0.00 C ATOM 349 CD GLU A 25 -8.960 -9.665 8.719 1.00 0.00 C ATOM 350 OE1 GLU A 25 -9.550 -10.515 8.018 1.00 0.00 O ATOM 351 OE2 GLU A 25 -8.568 -9.891 9.882 1.00 0.00 O ATOM 0 H GLU A 25 -8.785 -5.742 7.824 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.514 -7.276 5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -10.639 -7.500 7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -10.100 -8.776 6.573 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.732 -8.281 7.645 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.679 -7.554 8.928 1.00 0.00 H new ATOM 358 N SER A 26 -10.413 -6.843 3.959 1.00 0.00 N ATOM 359 CA SER A 26 -11.458 -6.500 3.001 1.00 0.00 C ATOM 360 C SER A 26 -12.600 -7.509 3.059 1.00 0.00 C ATOM 361 O SER A 26 -13.307 -7.722 2.074 1.00 0.00 O ATOM 362 CB SER A 26 -10.882 -6.445 1.585 1.00 0.00 C ATOM 363 OG SER A 26 -11.785 -5.819 0.690 1.00 0.00 O ATOM 0 H SER A 26 -9.670 -7.431 3.581 1.00 0.00 H new ATOM 0 HA SER A 26 -11.851 -5.518 3.264 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.938 -5.900 1.594 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.664 -7.455 1.239 1.00 0.00 H new ATOM 0 HG SER A 26 -12.672 -6.225 0.783 1.00 0.00 H new ATOM 437 N LEU A 32 -13.053 -10.217 -3.731 1.00 0.00 N ATOM 438 CA LEU A 32 -11.666 -10.567 -3.443 1.00 0.00 C ATOM 439 C LEU A 32 -11.198 -9.916 -2.146 1.00 0.00 C ATOM 440 O LEU A 32 -10.801 -8.751 -2.115 1.00 0.00 O ATOM 441 CB LEU A 32 -10.761 -10.137 -4.599 1.00 0.00 C ATOM 442 CG LEU A 32 -10.822 -11.004 -5.857 1.00 0.00 C ATOM 443 CD1 LEU A 32 -10.157 -12.349 -5.611 1.00 0.00 C ATOM 444 CD2 LEU A 32 -12.264 -11.193 -6.305 1.00 0.00 C ATOM 0 HA LEU A 32 -11.607 -11.649 -3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.018 -9.114 -4.874 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.731 -10.122 -4.242 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.279 -10.494 -6.653 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.210 -12.952 -6.517 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.113 -12.194 -5.339 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.671 -12.866 -4.800 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.288 -11.812 -7.202 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.831 -11.681 -5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.708 -10.222 -6.523 1.00 0.00 H new ATOM 456 N PRO A 33 -11.243 -10.684 -1.048 1.00 0.00 N ATOM 457 CA PRO A 33 -10.825 -10.204 0.273 1.00 0.00 C ATOM 458 C PRO A 33 -9.317 -9.994 0.362 1.00 0.00 C ATOM 459 O PRO A 33 -8.578 -10.888 0.776 1.00 0.00 O ATOM 460 CB PRO A 33 -11.265 -11.327 1.215 1.00 0.00 C ATOM 461 CG PRO A 33 -11.298 -12.547 0.361 1.00 0.00 C ATOM 462 CD PRO A 33 -11.706 -12.082 -1.010 1.00 0.00 C ATOM 0 HA PRO A 33 -11.262 -9.234 0.511 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.568 -11.443 2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -12.244 -11.120 1.648 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.322 -13.031 0.334 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.006 -13.278 0.752 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.240 -12.681 -1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.784 -12.152 -1.154 1.00 0.00 H new ATOM 470 N THR A 34 -8.865 -8.806 -0.029 1.00 0.00 N ATOM 471 CA THR A 34 -7.445 -8.479 0.007 1.00 0.00 C ATOM 472 C THR A 34 -7.140 -7.473 1.110 1.00 0.00 C ATOM 473 O THR A 34 -6.605 -7.831 2.160 1.00 0.00 O ATOM 474 CB THR A 34 -6.967 -7.907 -1.341 1.00 0.00 C ATOM 475 OG1 THR A 34 -7.649 -6.680 -1.622 1.00 0.00 O ATOM 476 CG2 THR A 34 -7.212 -8.900 -2.468 1.00 0.00 C ATOM 0 H THR A 34 -9.462 -8.055 -0.374 1.00 0.00 H new ATOM 0 HA THR A 34 -6.911 -9.408 0.209 1.00 0.00 H new ATOM 0 HB THR A 34 -5.896 -7.718 -1.271 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.028 -6.049 -2.043 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.866 -8.474 -3.410 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.667 -9.822 -2.265 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.278 -9.116 -2.537 1.00 0.00 H new ATOM 484 N VAL A 35 -7.484 -6.212 0.867 1.00 0.00 N ATOM 485 CA VAL A 35 -7.249 -5.154 1.841 1.00 0.00 C ATOM 486 C VAL A 35 -7.818 -3.825 1.358 1.00 0.00 C ATOM 487 O VAL A 35 -7.771 -3.514 0.167 1.00 0.00 O ATOM 488 CB VAL A 35 -5.746 -4.981 2.130 1.00 0.00 C ATOM 489 CG1 VAL A 35 -5.318 -5.872 3.286 1.00 0.00 C ATOM 490 CG2 VAL A 35 -4.926 -5.280 0.884 1.00 0.00 C ATOM 0 H VAL A 35 -7.927 -5.899 0.003 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.757 -5.451 2.759 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.566 -3.945 2.416 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.253 -5.736 3.475 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.882 -5.605 4.179 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.511 -6.914 3.033 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.867 -5.153 1.106 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.109 -6.306 0.565 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.214 -4.596 0.086 1.00 0.00 H new ATOM 500 N ILE A 36 -8.356 -3.044 2.289 1.00 0.00 N ATOM 501 CA ILE A 36 -8.934 -1.748 1.957 1.00 0.00 C ATOM 502 C ILE A 36 -8.411 -0.659 2.888 1.00 0.00 C ATOM 503 O ILE A 36 -7.925 -0.945 3.983 1.00 0.00 O ATOM 504 CB ILE A 36 -10.471 -1.779 2.036 1.00 0.00 C ATOM 505 CG1 ILE A 36 -10.924 -2.456 3.331 1.00 0.00 C ATOM 506 CG2 ILE A 36 -11.048 -2.499 0.826 1.00 0.00 C ATOM 507 CD1 ILE A 36 -12.412 -2.349 3.581 1.00 0.00 C ATOM 0 H ILE A 36 -8.404 -3.286 3.279 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.636 -1.523 0.933 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.841 -0.754 2.036 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -10.644 -3.509 3.298 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.390 -2.011 4.170 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -12.136 -2.513 0.896 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -10.749 -1.978 -0.084 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.673 -3.522 0.798 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.661 -2.851 4.516 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -12.695 -1.299 3.647 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -12.954 -2.820 2.761 1.00 0.00 H new ATOM 519 N ILE A 37 -8.515 0.590 2.447 1.00 0.00 N ATOM 520 CA ILE A 37 -8.055 1.722 3.242 1.00 0.00 C ATOM 521 C ILE A 37 -9.004 1.999 4.404 1.00 0.00 C ATOM 522 O ILE A 37 -10.189 2.260 4.202 1.00 0.00 O ATOM 523 CB ILE A 37 -7.925 2.995 2.386 1.00 0.00 C ATOM 524 CG1 ILE A 37 -7.237 2.675 1.057 1.00 0.00 C ATOM 525 CG2 ILE A 37 -7.154 4.066 3.143 1.00 0.00 C ATOM 526 CD1 ILE A 37 -8.200 2.288 -0.044 1.00 0.00 C ATOM 0 H ILE A 37 -8.914 0.844 1.543 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.073 1.455 3.633 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.924 3.375 2.174 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.662 3.544 0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.528 1.862 1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -7.070 4.960 2.525 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.681 4.311 4.065 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.157 3.696 3.382 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.643 2.075 -0.956 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.758 1.401 0.256 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.894 3.109 -0.226 1.00 0.00 H new ATOM 538 N ALA A 38 -8.472 1.941 5.621 1.00 0.00 N ATOM 539 CA ALA A 38 -9.270 2.189 6.815 1.00 0.00 C ATOM 540 C ALA A 38 -9.203 3.657 7.224 1.00 0.00 C ATOM 541 O ALA A 38 -10.139 4.187 7.821 1.00 0.00 O ATOM 542 CB ALA A 38 -8.803 1.299 7.957 1.00 0.00 C ATOM 0 H ALA A 38 -7.492 1.725 5.805 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.308 1.950 6.584 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.408 1.495 8.842 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.909 0.253 7.670 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.757 1.510 8.179 1.00 0.00 H new ATOM 548 N ASN A 39 -8.090 4.307 6.900 1.00 0.00 N ATOM 549 CA ASN A 39 -7.901 5.713 7.236 1.00 0.00 C ATOM 550 C ASN A 39 -6.697 6.292 6.498 1.00 0.00 C ATOM 551 O ASN A 39 -5.728 5.586 6.222 1.00 0.00 O ATOM 552 CB ASN A 39 -7.716 5.878 8.745 1.00 0.00 C ATOM 553 CG ASN A 39 -8.221 7.218 9.247 1.00 0.00 C ATOM 554 OD1 ASN A 39 -7.564 8.293 8.826 1.00 0.00 O flip ATOM 555 ND2 ASN A 39 -9.190 7.285 10.004 1.00 0.00 N flip ATOM 0 H ASN A 39 -7.306 3.882 6.405 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.792 6.258 6.924 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.244 5.077 9.263 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.659 5.775 8.992 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.664 6.433 10.302 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.518 8.193 10.333 1.00 0.00 H new ATOM 562 N MET A 40 -6.767 7.581 6.182 1.00 0.00 N ATOM 563 CA MET A 40 -5.682 8.254 5.478 1.00 0.00 C ATOM 564 C MET A 40 -5.074 9.354 6.342 1.00 0.00 C ATOM 565 O MET A 40 -5.787 10.205 6.873 1.00 0.00 O ATOM 566 CB MET A 40 -6.190 8.846 4.161 1.00 0.00 C ATOM 567 CG MET A 40 -6.307 7.825 3.042 1.00 0.00 C ATOM 568 SD MET A 40 -6.627 8.585 1.438 1.00 0.00 S ATOM 569 CE MET A 40 -8.332 8.107 1.171 1.00 0.00 C ATOM 0 H MET A 40 -7.563 8.180 6.402 1.00 0.00 H new ATOM 0 HA MET A 40 -4.909 7.516 5.262 1.00 0.00 H new ATOM 0 HB2 MET A 40 -7.166 9.302 4.329 1.00 0.00 H new ATOM 0 HB3 MET A 40 -5.516 9.643 3.846 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.386 7.245 2.987 1.00 0.00 H new ATOM 0 HG3 MET A 40 -7.111 7.126 3.275 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.804 8.810 0.484 1.00 0.00 H new ATOM 0 HE2 MET A 40 -8.366 7.105 0.744 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.865 8.115 2.122 1.00 0.00 H new ATOM 579 N MET A 41 -3.752 9.330 6.478 1.00 0.00 N ATOM 580 CA MET A 41 -3.049 10.327 7.278 1.00 0.00 C ATOM 581 C MET A 41 -3.429 11.739 6.844 1.00 0.00 C ATOM 582 O MET A 41 -3.805 11.966 5.694 1.00 0.00 O ATOM 583 CB MET A 41 -1.536 10.134 7.156 1.00 0.00 C ATOM 584 CG MET A 41 -0.754 10.708 8.326 1.00 0.00 C ATOM 585 SD MET A 41 -1.062 9.825 9.868 1.00 0.00 S ATOM 586 CE MET A 41 -0.359 8.222 9.486 1.00 0.00 C ATOM 0 H MET A 41 -3.147 8.632 6.045 1.00 0.00 H new ATOM 0 HA MET A 41 -3.343 10.194 8.319 1.00 0.00 H new ATOM 0 HB2 MET A 41 -1.319 9.069 7.072 1.00 0.00 H new ATOM 0 HB3 MET A 41 -1.191 10.603 6.234 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.311 10.673 8.098 1.00 0.00 H new ATOM 0 HG3 MET A 41 -1.018 11.758 8.454 1.00 0.00 H new ATOM 0 HE1 MET A 41 -0.129 7.695 10.412 1.00 0.00 H new ATOM 0 HE2 MET A 41 -1.075 7.640 8.905 1.00 0.00 H new ATOM 0 HE3 MET A 41 0.555 8.354 8.908 1.00 0.00 H new ATOM 596 N HIS A 42 -3.330 12.685 7.773 1.00 0.00 N ATOM 597 CA HIS A 42 -3.664 14.075 7.486 1.00 0.00 C ATOM 598 C HIS A 42 -2.464 14.812 6.899 1.00 0.00 C ATOM 599 O HIS A 42 -2.241 15.986 7.190 1.00 0.00 O ATOM 600 CB HIS A 42 -4.139 14.781 8.757 1.00 0.00 C ATOM 601 CG HIS A 42 -3.020 15.257 9.631 1.00 0.00 C ATOM 602 ND1 HIS A 42 -2.812 16.587 9.930 1.00 0.00 N ATOM 603 CD2 HIS A 42 -2.045 14.572 10.273 1.00 0.00 C ATOM 604 CE1 HIS A 42 -1.757 16.700 10.717 1.00 0.00 C ATOM 605 NE2 HIS A 42 -1.273 15.491 10.940 1.00 0.00 N ATOM 0 H HIS A 42 -3.021 12.514 8.730 1.00 0.00 H new ATOM 0 HA HIS A 42 -4.469 14.085 6.752 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -4.760 15.633 8.479 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -4.770 14.099 9.327 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.901 13.502 10.263 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.358 17.623 11.111 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.458 15.275 11.514 1.00 0.00 H new ATOM 614 N GLY A 43 -1.694 14.114 6.070 1.00 0.00 N ATOM 615 CA GLY A 43 -0.526 14.718 5.456 1.00 0.00 C ATOM 616 C GLY A 43 0.427 13.687 4.885 1.00 0.00 C ATOM 617 O GLY A 43 1.641 13.885 4.888 1.00 0.00 O ATOM 0 H GLY A 43 -1.858 13.141 5.813 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.845 15.393 4.662 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.002 15.322 6.196 1.00 0.00 H new ATOM 621 N GLY A 44 -0.124 12.580 4.395 1.00 0.00 N ATOM 622 CA GLY A 44 0.701 11.530 3.827 1.00 0.00 C ATOM 623 C GLY A 44 0.649 11.507 2.312 1.00 0.00 C ATOM 624 O GLY A 44 -0.029 12.318 1.681 1.00 0.00 O ATOM 0 H GLY A 44 -1.126 12.392 4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.733 11.668 4.150 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.373 10.565 4.213 1.00 0.00 H new ATOM 628 N PRO A 45 1.381 10.561 1.705 1.00 0.00 N ATOM 629 CA PRO A 45 1.433 10.414 0.248 1.00 0.00 C ATOM 630 C PRO A 45 0.117 9.907 -0.331 1.00 0.00 C ATOM 631 O PRO A 45 -0.272 10.283 -1.437 1.00 0.00 O ATOM 632 CB PRO A 45 2.544 9.383 0.035 1.00 0.00 C ATOM 633 CG PRO A 45 2.581 8.598 1.300 1.00 0.00 C ATOM 634 CD PRO A 45 2.213 9.561 2.395 1.00 0.00 C ATOM 0 HA PRO A 45 1.615 11.366 -0.251 1.00 0.00 H new ATOM 0 HB2 PRO A 45 2.331 8.743 -0.822 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.501 9.867 -0.159 1.00 0.00 H new ATOM 0 HG2 PRO A 45 1.881 7.764 1.262 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.572 8.175 1.468 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.665 9.067 3.197 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.096 10.015 2.845 1.00 0.00 H new ATOM 642 N ALA A 46 -0.565 9.050 0.422 1.00 0.00 N ATOM 643 CA ALA A 46 -1.838 8.493 -0.015 1.00 0.00 C ATOM 644 C ALA A 46 -2.956 9.525 0.094 1.00 0.00 C ATOM 645 O ALA A 46 -3.776 9.662 -0.813 1.00 0.00 O ATOM 646 CB ALA A 46 -2.180 7.254 0.799 1.00 0.00 C ATOM 0 H ALA A 46 -0.256 8.726 1.339 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.741 8.210 -1.063 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.134 6.849 0.461 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.400 6.505 0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.252 7.520 1.854 1.00 0.00 H new ATOM 652 N GLU A 47 -2.981 10.248 1.209 1.00 0.00 N ATOM 653 CA GLU A 47 -3.999 11.267 1.436 1.00 0.00 C ATOM 654 C GLU A 47 -3.887 12.387 0.406 1.00 0.00 C ATOM 655 O GLU A 47 -4.886 12.994 0.020 1.00 0.00 O ATOM 656 CB GLU A 47 -3.871 11.842 2.848 1.00 0.00 C ATOM 657 CG GLU A 47 -4.739 13.066 3.087 1.00 0.00 C ATOM 658 CD GLU A 47 -6.110 12.712 3.630 1.00 0.00 C ATOM 659 OE1 GLU A 47 -6.190 12.278 4.798 1.00 0.00 O ATOM 660 OE2 GLU A 47 -7.101 12.869 2.887 1.00 0.00 O ATOM 0 H GLU A 47 -2.308 10.147 1.969 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.977 10.797 1.331 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.138 11.071 3.571 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.829 12.104 3.031 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.236 13.732 3.788 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.853 13.614 2.152 1.00 0.00 H new ATOM 667 N LYS A 48 -2.663 12.657 -0.035 1.00 0.00 N ATOM 668 CA LYS A 48 -2.417 13.703 -1.020 1.00 0.00 C ATOM 669 C LYS A 48 -2.585 13.166 -2.438 1.00 0.00 C ATOM 670 O LYS A 48 -3.030 13.882 -3.335 1.00 0.00 O ATOM 671 CB LYS A 48 -1.009 14.277 -0.845 1.00 0.00 C ATOM 672 CG LYS A 48 -0.917 15.341 0.236 1.00 0.00 C ATOM 673 CD LYS A 48 0.504 15.855 0.392 1.00 0.00 C ATOM 674 CE LYS A 48 1.349 14.912 1.235 1.00 0.00 C ATOM 675 NZ LYS A 48 2.781 15.319 1.257 1.00 0.00 N ATOM 0 H LYS A 48 -1.825 12.165 0.275 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.148 14.495 -0.861 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.322 13.466 -0.604 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.679 14.704 -1.792 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.580 16.170 -0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.262 14.929 1.184 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.959 15.973 -0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.486 16.842 0.855 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.962 14.890 2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.265 13.899 0.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.323 14.651 1.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.158 15.315 0.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.864 16.275 1.657 1.00 0.00 H new ATOM 689 N SER A 49 -2.228 11.900 -2.633 1.00 0.00 N ATOM 690 CA SER A 49 -2.337 11.268 -3.942 1.00 0.00 C ATOM 691 C SER A 49 -3.762 11.368 -4.477 1.00 0.00 C ATOM 692 O SER A 49 -3.976 11.595 -5.667 1.00 0.00 O ATOM 693 CB SER A 49 -1.914 9.800 -3.860 1.00 0.00 C ATOM 694 OG SER A 49 -2.732 9.083 -2.951 1.00 0.00 O ATOM 0 H SER A 49 -1.861 11.292 -1.901 1.00 0.00 H new ATOM 0 HA SER A 49 -1.672 11.793 -4.628 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.977 9.344 -4.848 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.872 9.736 -3.545 1.00 0.00 H new ATOM 0 HG SER A 49 -3.165 9.711 -2.335 1.00 0.00 H new ATOM 700 N GLY A 50 -4.735 11.198 -3.586 1.00 0.00 N ATOM 701 CA GLY A 50 -6.128 11.274 -3.987 1.00 0.00 C ATOM 702 C GLY A 50 -6.500 10.206 -4.997 1.00 0.00 C ATOM 703 O GLY A 50 -7.544 10.288 -5.643 1.00 0.00 O ATOM 0 H GLY A 50 -4.583 11.009 -2.595 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -6.762 11.174 -3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.327 12.257 -4.413 1.00 0.00 H new ATOM 707 N LYS A 51 -5.642 9.201 -5.135 1.00 0.00 N ATOM 708 CA LYS A 51 -5.884 8.112 -6.074 1.00 0.00 C ATOM 709 C LYS A 51 -6.839 7.082 -5.479 1.00 0.00 C ATOM 710 O LYS A 51 -7.587 6.423 -6.202 1.00 0.00 O ATOM 711 CB LYS A 51 -4.564 7.437 -6.455 1.00 0.00 C ATOM 712 CG LYS A 51 -3.508 8.407 -6.956 1.00 0.00 C ATOM 713 CD LYS A 51 -3.582 8.583 -8.463 1.00 0.00 C ATOM 714 CE LYS A 51 -4.505 9.730 -8.846 1.00 0.00 C ATOM 715 NZ LYS A 51 -4.560 9.930 -10.321 1.00 0.00 N ATOM 0 H LYS A 51 -4.772 9.118 -4.608 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.342 8.533 -6.969 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -4.174 6.905 -5.587 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.756 6.692 -7.227 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.640 9.373 -6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.518 8.043 -6.679 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.584 8.771 -8.858 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.938 7.660 -8.921 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.508 9.530 -8.469 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.162 10.647 -8.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.199 10.720 -10.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.607 10.146 -10.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.912 9.063 -10.776 1.00 0.00 H new ATOM 729 N LEU A 52 -6.811 6.951 -4.157 1.00 0.00 N ATOM 730 CA LEU A 52 -7.677 6.003 -3.464 1.00 0.00 C ATOM 731 C LEU A 52 -8.707 6.731 -2.607 1.00 0.00 C ATOM 732 O LEU A 52 -8.738 7.960 -2.567 1.00 0.00 O ATOM 733 CB LEU A 52 -6.842 5.064 -2.591 1.00 0.00 C ATOM 734 CG LEU A 52 -5.537 5.642 -2.042 1.00 0.00 C ATOM 735 CD1 LEU A 52 -4.558 5.917 -3.173 1.00 0.00 C ATOM 736 CD2 LEU A 52 -5.808 6.911 -1.248 1.00 0.00 C ATOM 0 H LEU A 52 -6.198 7.489 -3.544 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.207 5.417 -4.215 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -7.455 4.741 -1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.605 4.174 -3.173 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.090 4.907 -1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.635 6.328 -2.764 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.339 4.988 -3.699 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.997 6.633 -3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.868 7.308 -0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -6.278 7.652 -1.895 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.472 6.684 -0.414 1.00 0.00 H new ATOM 748 N ASN A 53 -9.548 5.964 -1.921 1.00 0.00 N ATOM 749 CA ASN A 53 -10.579 6.537 -1.063 1.00 0.00 C ATOM 750 C ASN A 53 -10.969 5.562 0.043 1.00 0.00 C ATOM 751 O ASN A 53 -10.911 4.345 -0.139 1.00 0.00 O ATOM 752 CB ASN A 53 -11.812 6.907 -1.890 1.00 0.00 C ATOM 753 CG ASN A 53 -11.460 7.285 -3.316 1.00 0.00 C ATOM 754 OD1 ASN A 53 -10.887 6.341 -4.054 1.00 0.00 O flip ATOM 755 ND2 ASN A 53 -11.700 8.412 -3.748 1.00 0.00 N flip ATOM 0 H ASN A 53 -9.536 4.944 -1.942 1.00 0.00 H new ATOM 0 HA ASN A 53 -10.174 7.438 -0.603 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -12.505 6.066 -1.901 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -12.329 7.740 -1.413 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -12.142 9.106 -3.145 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -11.457 8.652 -4.709 1.00 0.00 H new ATOM 762 N ILE A 54 -11.365 6.104 1.190 1.00 0.00 N ATOM 763 CA ILE A 54 -11.766 5.283 2.325 1.00 0.00 C ATOM 764 C ILE A 54 -12.772 4.217 1.904 1.00 0.00 C ATOM 765 O ILE A 54 -13.935 4.516 1.637 1.00 0.00 O ATOM 766 CB ILE A 54 -12.381 6.137 3.449 1.00 0.00 C ATOM 767 CG1 ILE A 54 -11.414 7.248 3.863 1.00 0.00 C ATOM 768 CG2 ILE A 54 -12.737 5.265 4.643 1.00 0.00 C ATOM 769 CD1 ILE A 54 -10.123 6.732 4.461 1.00 0.00 C ATOM 0 H ILE A 54 -11.417 7.109 1.357 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.863 4.800 2.699 1.00 0.00 H new ATOM 0 HB ILE A 54 -13.295 6.598 3.075 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -11.182 7.861 2.992 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.907 7.897 4.587 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -13.171 5.884 5.429 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -13.459 4.507 4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.837 4.778 5.019 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -9.485 7.574 4.731 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -10.344 6.143 5.351 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -9.608 6.107 3.731 1.00 0.00 H new ATOM 781 N GLY A 55 -12.315 2.969 1.848 1.00 0.00 N ATOM 782 CA GLY A 55 -13.188 1.876 1.460 1.00 0.00 C ATOM 783 C GLY A 55 -12.637 1.079 0.295 1.00 0.00 C ATOM 784 O GLY A 55 -12.883 -0.122 0.184 1.00 0.00 O ATOM 0 H GLY A 55 -11.356 2.696 2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.335 1.213 2.312 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.167 2.274 1.193 1.00 0.00 H new ATOM 788 N ASP A 56 -11.891 1.748 -0.577 1.00 0.00 N ATOM 789 CA ASP A 56 -11.303 1.095 -1.741 1.00 0.00 C ATOM 790 C ASP A 56 -10.409 -0.066 -1.318 1.00 0.00 C ATOM 791 O ASP A 56 -9.821 -0.047 -0.237 1.00 0.00 O ATOM 792 CB ASP A 56 -10.499 2.101 -2.566 1.00 0.00 C ATOM 793 CG ASP A 56 -11.335 2.768 -3.640 1.00 0.00 C ATOM 794 OD1 ASP A 56 -12.557 2.917 -3.433 1.00 0.00 O ATOM 795 OD2 ASP A 56 -10.767 3.142 -4.688 1.00 0.00 O ATOM 0 H ASP A 56 -11.679 2.743 -0.500 1.00 0.00 H new ATOM 0 HA ASP A 56 -12.114 0.701 -2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.088 2.863 -1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.654 1.593 -3.031 1.00 0.00 H new ATOM 800 N GLN A 57 -10.311 -1.075 -2.178 1.00 0.00 N ATOM 801 CA GLN A 57 -9.490 -2.245 -1.892 1.00 0.00 C ATOM 802 C GLN A 57 -8.345 -2.364 -2.892 1.00 0.00 C ATOM 803 O GLN A 57 -8.473 -1.958 -4.048 1.00 0.00 O ATOM 804 CB GLN A 57 -10.343 -3.514 -1.924 1.00 0.00 C ATOM 805 CG GLN A 57 -10.393 -4.180 -3.289 1.00 0.00 C ATOM 806 CD GLN A 57 -11.572 -5.122 -3.437 1.00 0.00 C ATOM 807 OE1 GLN A 57 -11.408 -6.354 -2.971 1.00 0.00 O flip ATOM 808 NE2 GLN A 57 -12.620 -4.745 -3.963 1.00 0.00 N flip ATOM 0 H GLN A 57 -10.790 -1.105 -3.078 1.00 0.00 H new ATOM 0 HA GLN A 57 -9.067 -2.125 -0.895 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -9.950 -4.224 -1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -11.358 -3.267 -1.612 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -10.447 -3.413 -4.061 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -9.468 -4.733 -3.453 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -12.702 -3.788 -4.308 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -13.405 -5.389 -4.054 1.00 0.00 H new ATOM 817 N ILE A 58 -7.226 -2.921 -2.441 1.00 0.00 N ATOM 818 CA ILE A 58 -6.059 -3.093 -3.297 1.00 0.00 C ATOM 819 C ILE A 58 -5.991 -4.511 -3.855 1.00 0.00 C ATOM 820 O ILE A 58 -5.950 -5.484 -3.103 1.00 0.00 O ATOM 821 CB ILE A 58 -4.754 -2.790 -2.537 1.00 0.00 C ATOM 822 CG1 ILE A 58 -4.897 -1.498 -1.729 1.00 0.00 C ATOM 823 CG2 ILE A 58 -3.588 -2.688 -3.508 1.00 0.00 C ATOM 824 CD1 ILE A 58 -3.706 -1.204 -0.845 1.00 0.00 C ATOM 0 H ILE A 58 -7.103 -3.261 -1.487 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.164 -2.386 -4.120 1.00 0.00 H new ATOM 0 HB ILE A 58 -4.555 -3.608 -1.845 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -5.045 -0.664 -2.415 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -5.792 -1.563 -1.110 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.673 -2.474 -2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.477 -3.631 -4.043 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -3.778 -1.886 -4.222 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -3.876 -0.274 -0.302 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.570 -2.019 -0.134 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.812 -1.106 -1.460 1.00 0.00 H new ATOM 836 N MET A 59 -5.978 -4.619 -5.180 1.00 0.00 N ATOM 837 CA MET A 59 -5.912 -5.918 -5.839 1.00 0.00 C ATOM 838 C MET A 59 -4.503 -6.498 -5.758 1.00 0.00 C ATOM 839 O MET A 59 -4.326 -7.684 -5.481 1.00 0.00 O ATOM 840 CB MET A 59 -6.340 -5.793 -7.303 1.00 0.00 C ATOM 841 CG MET A 59 -7.837 -5.956 -7.514 1.00 0.00 C ATOM 842 SD MET A 59 -8.310 -7.666 -7.833 1.00 0.00 S ATOM 843 CE MET A 59 -8.408 -8.307 -6.164 1.00 0.00 C ATOM 0 H MET A 59 -6.012 -3.823 -5.817 1.00 0.00 H new ATOM 0 HA MET A 59 -6.595 -6.594 -5.324 1.00 0.00 H new ATOM 0 HB2 MET A 59 -6.032 -4.818 -7.681 1.00 0.00 H new ATOM 0 HB3 MET A 59 -5.814 -6.544 -7.892 1.00 0.00 H new ATOM 0 HG2 MET A 59 -8.366 -5.595 -6.632 1.00 0.00 H new ATOM 0 HG3 MET A 59 -8.152 -5.333 -8.351 1.00 0.00 H new ATOM 0 HE1 MET A 59 -8.622 -9.375 -6.197 1.00 0.00 H new ATOM 0 HE2 MET A 59 -7.459 -8.142 -5.655 1.00 0.00 H new ATOM 0 HE3 MET A 59 -9.204 -7.794 -5.623 1.00 0.00 H new ATOM 853 N SER A 60 -3.505 -5.654 -6.001 1.00 0.00 N ATOM 854 CA SER A 60 -2.113 -6.084 -5.958 1.00 0.00 C ATOM 855 C SER A 60 -1.194 -4.919 -5.603 1.00 0.00 C ATOM 856 O SER A 60 -1.641 -3.778 -5.478 1.00 0.00 O ATOM 857 CB SER A 60 -1.700 -6.681 -7.305 1.00 0.00 C ATOM 858 OG SER A 60 -2.040 -5.814 -8.373 1.00 0.00 O ATOM 0 H SER A 60 -3.635 -4.669 -6.230 1.00 0.00 H new ATOM 0 HA SER A 60 -2.019 -6.847 -5.185 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.626 -6.866 -7.310 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.190 -7.645 -7.445 1.00 0.00 H new ATOM 0 HG SER A 60 -1.764 -6.217 -9.222 1.00 0.00 H new ATOM 864 N ILE A 61 0.091 -5.215 -5.441 1.00 0.00 N ATOM 865 CA ILE A 61 1.072 -4.193 -5.101 1.00 0.00 C ATOM 866 C ILE A 61 2.330 -4.334 -5.951 1.00 0.00 C ATOM 867 O ILE A 61 3.165 -5.204 -5.703 1.00 0.00 O ATOM 868 CB ILE A 61 1.462 -4.260 -3.612 1.00 0.00 C ATOM 869 CG1 ILE A 61 0.280 -3.845 -2.734 1.00 0.00 C ATOM 870 CG2 ILE A 61 2.668 -3.373 -3.340 1.00 0.00 C ATOM 871 CD1 ILE A 61 0.536 -4.022 -1.253 1.00 0.00 C ATOM 0 H ILE A 61 0.477 -6.154 -5.540 1.00 0.00 H new ATOM 0 HA ILE A 61 0.606 -3.229 -5.303 1.00 0.00 H new ATOM 0 HB ILE A 61 1.729 -5.288 -3.367 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.041 -2.800 -2.931 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.595 -4.431 -3.016 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.931 -3.431 -2.284 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.511 -3.710 -3.943 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.427 -2.342 -3.598 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.344 -3.708 -0.692 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.746 -5.071 -1.043 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.391 -3.415 -0.956 1.00 0.00 H new ATOM 883 N ASN A 62 2.460 -3.471 -6.953 1.00 0.00 N ATOM 884 CA ASN A 62 3.618 -3.499 -7.840 1.00 0.00 C ATOM 885 C ASN A 62 3.762 -4.865 -8.505 1.00 0.00 C ATOM 886 O ASN A 62 4.856 -5.260 -8.905 1.00 0.00 O ATOM 887 CB ASN A 62 4.891 -3.161 -7.062 1.00 0.00 C ATOM 888 CG ASN A 62 5.078 -1.667 -6.880 1.00 0.00 C ATOM 889 OD1 ASN A 62 4.404 -0.863 -7.524 1.00 0.00 O ATOM 890 ND2 ASN A 62 5.998 -1.289 -6.000 1.00 0.00 N ATOM 0 H ASN A 62 1.779 -2.744 -7.171 1.00 0.00 H new ATOM 0 HA ASN A 62 3.466 -2.751 -8.618 1.00 0.00 H new ATOM 0 HB2 ASN A 62 4.854 -3.642 -6.084 1.00 0.00 H new ATOM 0 HB3 ASN A 62 5.754 -3.571 -7.587 1.00 0.00 H new ATOM 0 HD21 ASN A 62 6.169 -0.297 -5.836 1.00 0.00 H new ATOM 0 HD22 ASN A 62 6.533 -1.991 -5.489 1.00 0.00 H new ATOM 897 N GLY A 63 2.648 -5.582 -8.618 1.00 0.00 N ATOM 898 CA GLY A 63 2.671 -6.896 -9.235 1.00 0.00 C ATOM 899 C GLY A 63 2.645 -8.016 -8.214 1.00 0.00 C ATOM 900 O GLY A 63 2.933 -9.169 -8.538 1.00 0.00 O ATOM 0 H GLY A 63 1.730 -5.277 -8.294 1.00 0.00 H new ATOM 0 HA2 GLY A 63 1.814 -6.996 -9.902 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.566 -6.990 -9.850 1.00 0.00 H new ATOM 904 N THR A 64 2.302 -7.678 -6.975 1.00 0.00 N ATOM 905 CA THR A 64 2.243 -8.662 -5.902 1.00 0.00 C ATOM 906 C THR A 64 0.810 -8.870 -5.424 1.00 0.00 C ATOM 907 O THR A 64 0.304 -8.108 -4.600 1.00 0.00 O ATOM 908 CB THR A 64 3.116 -8.242 -4.704 1.00 0.00 C ATOM 909 OG1 THR A 64 4.474 -8.070 -5.124 1.00 0.00 O ATOM 910 CG2 THR A 64 3.050 -9.281 -3.595 1.00 0.00 C ATOM 0 H THR A 64 2.061 -6.729 -6.690 1.00 0.00 H new ATOM 0 HA THR A 64 2.626 -9.597 -6.311 1.00 0.00 H new ATOM 0 HB THR A 64 2.733 -7.297 -4.318 1.00 0.00 H new ATOM 0 HG1 THR A 64 5.022 -7.801 -4.357 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.674 -8.962 -2.760 1.00 0.00 H new ATOM 0 HG22 THR A 64 2.019 -9.388 -3.257 1.00 0.00 H new ATOM 0 HG23 THR A 64 3.409 -10.239 -3.972 1.00 0.00 H new ATOM 918 N SER A 65 0.162 -9.906 -5.946 1.00 0.00 N ATOM 919 CA SER A 65 -1.215 -10.212 -5.575 1.00 0.00 C ATOM 920 C SER A 65 -1.360 -10.310 -4.059 1.00 0.00 C ATOM 921 O SER A 65 -0.521 -10.906 -3.381 1.00 0.00 O ATOM 922 CB SER A 65 -1.663 -11.521 -6.228 1.00 0.00 C ATOM 923 OG SER A 65 -1.364 -11.529 -7.613 1.00 0.00 O ATOM 0 H SER A 65 0.568 -10.548 -6.627 1.00 0.00 H new ATOM 0 HA SER A 65 -1.850 -9.401 -5.932 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.168 -12.362 -5.741 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.735 -11.655 -6.084 1.00 0.00 H new ATOM 0 HG SER A 65 -1.659 -12.377 -8.006 1.00 0.00 H new ATOM 929 N LEU A 66 -2.429 -9.722 -3.534 1.00 0.00 N ATOM 930 CA LEU A 66 -2.685 -9.742 -2.098 1.00 0.00 C ATOM 931 C LEU A 66 -3.793 -10.733 -1.757 1.00 0.00 C ATOM 932 O LEU A 66 -3.799 -11.327 -0.679 1.00 0.00 O ATOM 933 CB LEU A 66 -3.067 -8.344 -1.609 1.00 0.00 C ATOM 934 CG LEU A 66 -2.167 -7.200 -2.076 1.00 0.00 C ATOM 935 CD1 LEU A 66 -2.599 -5.887 -1.442 1.00 0.00 C ATOM 936 CD2 LEU A 66 -0.711 -7.499 -1.747 1.00 0.00 C ATOM 0 H LEU A 66 -3.132 -9.226 -4.081 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.772 -10.059 -1.595 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.086 -8.133 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.075 -8.352 -0.519 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.263 -7.106 -3.158 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.947 -5.085 -1.786 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.628 -5.666 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.533 -5.968 -0.357 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.084 -6.674 -2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.599 -7.620 -0.670 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.406 -8.417 -2.249 1.00 0.00 H new ATOM 948 N VAL A 67 -4.729 -10.909 -2.685 1.00 0.00 N ATOM 949 CA VAL A 67 -5.841 -11.831 -2.484 1.00 0.00 C ATOM 950 C VAL A 67 -5.386 -13.089 -1.752 1.00 0.00 C ATOM 951 O VAL A 67 -4.535 -13.831 -2.241 1.00 0.00 O ATOM 952 CB VAL A 67 -6.485 -12.234 -3.824 1.00 0.00 C ATOM 953 CG1 VAL A 67 -5.414 -12.563 -4.853 1.00 0.00 C ATOM 954 CG2 VAL A 67 -7.428 -13.412 -3.628 1.00 0.00 C ATOM 0 H VAL A 67 -4.739 -10.425 -3.583 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.580 -11.308 -1.877 1.00 0.00 H new ATOM 0 HB VAL A 67 -7.066 -11.391 -4.197 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -5.887 -12.846 -5.793 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -4.782 -11.689 -5.013 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -4.804 -13.390 -4.491 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -7.874 -13.684 -4.585 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -6.871 -14.262 -3.233 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -8.215 -13.135 -2.926 1.00 0.00 H new ATOM 964 N GLY A 68 -5.960 -13.324 -0.576 1.00 0.00 N ATOM 965 CA GLY A 68 -5.602 -14.493 0.205 1.00 0.00 C ATOM 966 C GLY A 68 -4.643 -14.166 1.332 1.00 0.00 C ATOM 967 O GLY A 68 -4.772 -14.690 2.439 1.00 0.00 O ATOM 0 H GLY A 68 -6.667 -12.725 -0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.506 -14.940 0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.149 -15.238 -0.449 1.00 0.00 H new ATOM 971 N LEU A 69 -3.676 -13.299 1.051 1.00 0.00 N ATOM 972 CA LEU A 69 -2.689 -12.904 2.050 1.00 0.00 C ATOM 973 C LEU A 69 -3.360 -12.222 3.238 1.00 0.00 C ATOM 974 O LEU A 69 -4.338 -11.488 3.093 1.00 0.00 O ATOM 975 CB LEU A 69 -1.652 -11.967 1.428 1.00 0.00 C ATOM 976 CG LEU A 69 -0.676 -12.607 0.440 1.00 0.00 C ATOM 977 CD1 LEU A 69 0.321 -11.577 -0.068 1.00 0.00 C ATOM 978 CD2 LEU A 69 0.047 -13.778 1.088 1.00 0.00 C ATOM 0 H LEU A 69 -3.554 -12.856 0.140 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.188 -13.804 2.407 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -2.180 -11.162 0.917 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.076 -11.510 2.233 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.244 -12.983 -0.411 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.008 -12.050 -0.770 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.213 -10.771 -0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.884 -11.171 0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.737 -14.221 0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.603 -13.426 1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -0.681 -14.527 1.401 1.00 0.00 H new ATOM 990 N PRO A 70 -2.822 -12.466 4.442 1.00 0.00 N ATOM 991 CA PRO A 70 -3.351 -11.883 5.679 1.00 0.00 C ATOM 992 C PRO A 70 -3.102 -10.381 5.764 1.00 0.00 C ATOM 993 O PRO A 70 -2.216 -9.849 5.093 1.00 0.00 O ATOM 994 CB PRO A 70 -2.576 -12.616 6.777 1.00 0.00 C ATOM 995 CG PRO A 70 -1.307 -13.043 6.124 1.00 0.00 C ATOM 996 CD PRO A 70 -1.656 -13.330 4.689 1.00 0.00 C ATOM 0 HA PRO A 70 -4.432 -11.997 5.753 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -2.383 -11.963 7.628 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.136 -13.473 7.152 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -0.550 -12.261 6.193 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.896 -13.928 6.610 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -0.830 -13.091 4.019 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -1.896 -14.382 4.537 1.00 0.00 H new ATOM 1004 N LEU A 71 -3.889 -9.701 6.591 1.00 0.00 N ATOM 1005 CA LEU A 71 -3.753 -8.259 6.764 1.00 0.00 C ATOM 1006 C LEU A 71 -2.350 -7.897 7.240 1.00 0.00 C ATOM 1007 O LEU A 71 -1.779 -6.893 6.816 1.00 0.00 O ATOM 1008 CB LEU A 71 -4.791 -7.746 7.764 1.00 0.00 C ATOM 1009 CG LEU A 71 -4.711 -6.259 8.111 1.00 0.00 C ATOM 1010 CD1 LEU A 71 -4.948 -5.408 6.872 1.00 0.00 C ATOM 1011 CD2 LEU A 71 -5.716 -5.910 9.199 1.00 0.00 C ATOM 0 H LEU A 71 -4.628 -10.125 7.152 1.00 0.00 H new ATOM 0 HA LEU A 71 -3.922 -7.784 5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -5.784 -7.952 7.365 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.693 -8.319 8.686 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.710 -6.047 8.487 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -4.887 -4.353 7.138 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.190 -5.637 6.123 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -5.936 -5.623 6.466 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.645 -4.848 9.433 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -6.723 -6.138 8.851 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.501 -6.494 10.094 1.00 0.00 H new ATOM 1023 N SER A 72 -1.799 -8.724 8.124 1.00 0.00 N ATOM 1024 CA SER A 72 -0.462 -8.490 8.659 1.00 0.00 C ATOM 1025 C SER A 72 0.584 -8.548 7.550 1.00 0.00 C ATOM 1026 O SER A 72 1.479 -7.704 7.479 1.00 0.00 O ATOM 1027 CB SER A 72 -0.135 -9.522 9.740 1.00 0.00 C ATOM 1028 OG SER A 72 -0.996 -9.381 10.857 1.00 0.00 O ATOM 0 H SER A 72 -2.257 -9.561 8.484 1.00 0.00 H new ATOM 0 HA SER A 72 -0.443 -7.494 9.101 1.00 0.00 H new ATOM 0 HB2 SER A 72 -0.230 -10.527 9.328 1.00 0.00 H new ATOM 0 HB3 SER A 72 0.901 -9.404 10.058 1.00 0.00 H new ATOM 0 HG SER A 72 -0.768 -10.053 11.533 1.00 0.00 H new ATOM 1034 N THR A 73 0.467 -9.552 6.686 1.00 0.00 N ATOM 1035 CA THR A 73 1.403 -9.722 5.582 1.00 0.00 C ATOM 1036 C THR A 73 1.271 -8.590 4.569 1.00 0.00 C ATOM 1037 O THR A 73 2.240 -7.887 4.281 1.00 0.00 O ATOM 1038 CB THR A 73 1.184 -11.067 4.863 1.00 0.00 C ATOM 1039 OG1 THR A 73 1.611 -12.146 5.701 1.00 0.00 O ATOM 1040 CG2 THR A 73 1.946 -11.107 3.547 1.00 0.00 C ATOM 0 H THR A 73 -0.267 -10.259 6.730 1.00 0.00 H new ATOM 0 HA THR A 73 2.405 -9.706 6.011 1.00 0.00 H new ATOM 0 HB THR A 73 0.120 -11.172 4.652 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.467 -12.997 5.237 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.776 -12.066 3.057 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.597 -10.302 2.900 1.00 0.00 H new ATOM 0 HG23 THR A 73 3.011 -10.982 3.740 1.00 0.00 H new ATOM 1048 N CYS A 74 0.067 -8.419 4.034 1.00 0.00 N ATOM 1049 CA CYS A 74 -0.191 -7.371 3.052 1.00 0.00 C ATOM 1050 C CYS A 74 0.426 -6.049 3.495 1.00 0.00 C ATOM 1051 O CYS A 74 1.003 -5.322 2.686 1.00 0.00 O ATOM 1052 CB CYS A 74 -1.696 -7.201 2.842 1.00 0.00 C ATOM 1053 SG CYS A 74 -2.546 -8.712 2.328 1.00 0.00 S ATOM 0 H CYS A 74 -0.745 -8.992 4.263 1.00 0.00 H new ATOM 0 HA CYS A 74 0.269 -7.668 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -2.143 -6.843 3.769 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -1.862 -6.430 2.090 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.631 -9.527 3.337 1.00 0.00 H new ATOM 1059 N GLN A 75 0.299 -5.743 4.782 1.00 0.00 N ATOM 1060 CA GLN A 75 0.843 -4.506 5.330 1.00 0.00 C ATOM 1061 C GLN A 75 2.343 -4.411 5.075 1.00 0.00 C ATOM 1062 O GLN A 75 2.837 -3.390 4.596 1.00 0.00 O ATOM 1063 CB GLN A 75 0.563 -4.423 6.832 1.00 0.00 C ATOM 1064 CG GLN A 75 -0.828 -3.908 7.164 1.00 0.00 C ATOM 1065 CD GLN A 75 -0.928 -3.365 8.576 1.00 0.00 C ATOM 1066 OE1 GLN A 75 0.061 -3.318 9.306 1.00 0.00 O ATOM 1067 NE2 GLN A 75 -2.128 -2.952 8.968 1.00 0.00 N ATOM 0 H GLN A 75 -0.176 -6.334 5.464 1.00 0.00 H new ATOM 0 HA GLN A 75 0.354 -3.670 4.829 1.00 0.00 H new ATOM 0 HB2 GLN A 75 0.690 -5.412 7.272 1.00 0.00 H new ATOM 0 HB3 GLN A 75 1.303 -3.771 7.296 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.099 -3.124 6.457 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -1.550 -4.715 7.037 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.921 -3.009 8.329 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.257 -2.577 9.908 1.00 0.00 H new ATOM 1076 N SER A 76 3.063 -5.480 5.397 1.00 0.00 N ATOM 1077 CA SER A 76 4.508 -5.515 5.207 1.00 0.00 C ATOM 1078 C SER A 76 4.877 -5.136 3.776 1.00 0.00 C ATOM 1079 O SER A 76 5.810 -4.366 3.547 1.00 0.00 O ATOM 1080 CB SER A 76 5.054 -6.907 5.534 1.00 0.00 C ATOM 1081 OG SER A 76 6.399 -6.837 5.972 1.00 0.00 O ATOM 0 H SER A 76 2.669 -6.334 5.791 1.00 0.00 H new ATOM 0 HA SER A 76 4.956 -4.788 5.885 1.00 0.00 H new ATOM 0 HB2 SER A 76 4.440 -7.369 6.307 1.00 0.00 H new ATOM 0 HB3 SER A 76 4.988 -7.543 4.652 1.00 0.00 H new ATOM 0 HG SER A 76 6.724 -7.739 6.176 1.00 0.00 H new ATOM 1087 N ILE A 77 4.137 -5.683 2.816 1.00 0.00 N ATOM 1088 CA ILE A 77 4.385 -5.402 1.408 1.00 0.00 C ATOM 1089 C ILE A 77 4.128 -3.933 1.087 1.00 0.00 C ATOM 1090 O ILE A 77 4.604 -3.416 0.076 1.00 0.00 O ATOM 1091 CB ILE A 77 3.504 -6.276 0.496 1.00 0.00 C ATOM 1092 CG1 ILE A 77 3.720 -7.758 0.811 1.00 0.00 C ATOM 1093 CG2 ILE A 77 3.808 -5.990 -0.967 1.00 0.00 C ATOM 1094 CD1 ILE A 77 2.588 -8.646 0.345 1.00 0.00 C ATOM 0 H ILE A 77 3.362 -6.323 2.989 1.00 0.00 H new ATOM 0 HA ILE A 77 5.433 -5.635 1.220 1.00 0.00 H new ATOM 0 HB ILE A 77 2.458 -6.032 0.683 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.647 -8.089 0.343 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.846 -7.878 1.887 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.177 -6.616 -1.599 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.609 -4.940 -1.182 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.856 -6.209 -1.170 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.809 -9.682 0.602 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.662 -8.341 0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.476 -8.556 -0.735 1.00 0.00 H new ATOM 1106 N ILE A 78 3.373 -3.267 1.954 1.00 0.00 N ATOM 1107 CA ILE A 78 3.056 -1.857 1.765 1.00 0.00 C ATOM 1108 C ILE A 78 3.986 -0.969 2.584 1.00 0.00 C ATOM 1109 O ILE A 78 4.226 0.187 2.235 1.00 0.00 O ATOM 1110 CB ILE A 78 1.598 -1.551 2.155 1.00 0.00 C ATOM 1111 CG1 ILE A 78 0.636 -2.410 1.331 1.00 0.00 C ATOM 1112 CG2 ILE A 78 1.296 -0.073 1.959 1.00 0.00 C ATOM 1113 CD1 ILE A 78 -0.653 -2.735 2.054 1.00 0.00 C ATOM 0 H ILE A 78 2.969 -3.681 2.794 1.00 0.00 H new ATOM 0 HA ILE A 78 3.193 -1.642 0.705 1.00 0.00 H new ATOM 0 HB ILE A 78 1.461 -1.793 3.209 1.00 0.00 H new ATOM 0 HG12 ILE A 78 0.401 -1.890 0.402 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.135 -3.340 1.058 1.00 0.00 H new ATOM 0 HG21 ILE A 78 0.262 0.127 2.239 1.00 0.00 H new ATOM 0 HG22 ILE A 78 1.963 0.521 2.584 1.00 0.00 H new ATOM 0 HG23 ILE A 78 1.447 0.194 0.913 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -1.287 -3.346 1.411 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -0.429 -3.283 2.969 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -1.173 -1.810 2.303 1.00 0.00 H new ATOM 1125 N LYS A 79 4.511 -1.518 3.674 1.00 0.00 N ATOM 1126 CA LYS A 79 5.419 -0.778 4.543 1.00 0.00 C ATOM 1127 C LYS A 79 6.823 -0.733 3.950 1.00 0.00 C ATOM 1128 O LYS A 79 7.618 0.148 4.277 1.00 0.00 O ATOM 1129 CB LYS A 79 5.461 -1.417 5.933 1.00 0.00 C ATOM 1130 CG LYS A 79 6.544 -2.472 6.085 1.00 0.00 C ATOM 1131 CD LYS A 79 6.522 -3.098 7.469 1.00 0.00 C ATOM 1132 CE LYS A 79 7.788 -3.896 7.740 1.00 0.00 C ATOM 1133 NZ LYS A 79 7.987 -4.142 9.195 1.00 0.00 N ATOM 0 H LYS A 79 4.323 -2.474 3.977 1.00 0.00 H new ATOM 0 HA LYS A 79 5.048 0.243 4.630 1.00 0.00 H new ATOM 0 HB2 LYS A 79 5.618 -0.637 6.678 1.00 0.00 H new ATOM 0 HB3 LYS A 79 4.492 -1.869 6.145 1.00 0.00 H new ATOM 0 HG2 LYS A 79 6.406 -3.248 5.332 1.00 0.00 H new ATOM 0 HG3 LYS A 79 7.520 -2.022 5.904 1.00 0.00 H new ATOM 0 HD2 LYS A 79 6.415 -2.316 8.221 1.00 0.00 H new ATOM 0 HD3 LYS A 79 5.653 -3.750 7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 79 7.736 -4.849 7.214 1.00 0.00 H new ATOM 0 HE3 LYS A 79 8.648 -3.359 7.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 8.860 -4.689 9.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 8.062 -3.232 9.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 7.178 -4.677 9.570 1.00 0.00 H new ATOM 1147 N GLY A 80 7.122 -1.688 3.074 1.00 0.00 N ATOM 1148 CA GLY A 80 8.431 -1.737 2.448 1.00 0.00 C ATOM 1149 C GLY A 80 8.554 -0.773 1.285 1.00 0.00 C ATOM 1150 O GLY A 80 9.536 -0.806 0.542 1.00 0.00 O ATOM 0 H GLY A 80 6.482 -2.428 2.787 1.00 0.00 H new ATOM 0 HA2 GLY A 80 9.194 -1.505 3.191 1.00 0.00 H new ATOM 0 HA3 GLY A 80 8.625 -2.751 2.098 1.00 0.00 H new ATOM 1154 N LEU A 81 7.554 0.087 1.123 1.00 0.00 N ATOM 1155 CA LEU A 81 7.554 1.064 0.039 1.00 0.00 C ATOM 1156 C LEU A 81 8.118 2.400 0.511 1.00 0.00 C ATOM 1157 O LEU A 81 8.216 3.353 -0.262 1.00 0.00 O ATOM 1158 CB LEU A 81 6.135 1.257 -0.498 1.00 0.00 C ATOM 1159 CG LEU A 81 5.294 -0.011 -0.646 1.00 0.00 C ATOM 1160 CD1 LEU A 81 3.935 0.315 -1.246 1.00 0.00 C ATOM 1161 CD2 LEU A 81 6.023 -1.038 -1.500 1.00 0.00 C ATOM 0 H LEU A 81 6.734 0.128 1.728 1.00 0.00 H new ATOM 0 HA LEU A 81 8.190 0.685 -0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 81 5.608 1.943 0.165 1.00 0.00 H new ATOM 0 HB3 LEU A 81 6.200 1.742 -1.472 1.00 0.00 H new ATOM 0 HG LEU A 81 5.137 -0.437 0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 81 3.351 -0.600 -1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 81 3.408 1.014 -0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 81 4.070 0.766 -2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 81 5.409 -1.934 -1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 81 6.211 -0.621 -2.489 1.00 0.00 H new ATOM 0 HD23 LEU A 81 6.971 -1.296 -1.029 1.00 0.00 H new ATOM 1173 N LYS A 82 8.489 2.463 1.785 1.00 0.00 N ATOM 1174 CA LYS A 82 9.047 3.681 2.361 1.00 0.00 C ATOM 1175 C LYS A 82 10.405 4.001 1.745 1.00 0.00 C ATOM 1176 O LYS A 82 10.759 5.167 1.572 1.00 0.00 O ATOM 1177 CB LYS A 82 9.185 3.536 3.878 1.00 0.00 C ATOM 1178 CG LYS A 82 10.043 4.614 4.517 1.00 0.00 C ATOM 1179 CD LYS A 82 10.495 4.214 5.911 1.00 0.00 C ATOM 1180 CE LYS A 82 9.484 4.635 6.967 1.00 0.00 C ATOM 1181 NZ LYS A 82 9.865 4.152 8.323 1.00 0.00 N ATOM 0 H LYS A 82 8.413 1.684 2.439 1.00 0.00 H new ATOM 0 HA LYS A 82 8.365 4.502 2.141 1.00 0.00 H new ATOM 0 HB2 LYS A 82 8.193 3.559 4.328 1.00 0.00 H new ATOM 0 HB3 LYS A 82 9.615 2.560 4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 82 10.915 4.804 3.891 1.00 0.00 H new ATOM 0 HG3 LYS A 82 9.479 5.545 4.570 1.00 0.00 H new ATOM 0 HD2 LYS A 82 10.638 3.134 5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 82 11.460 4.672 6.127 1.00 0.00 H new ATOM 0 HE2 LYS A 82 9.402 5.722 6.978 1.00 0.00 H new ATOM 0 HE3 LYS A 82 8.501 4.244 6.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 9.151 4.459 9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 9.919 3.113 8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 10.792 4.546 8.584 1.00 0.00 H new ATOM 1195 N ASN A 83 11.160 2.959 1.414 1.00 0.00 N ATOM 1196 CA ASN A 83 12.480 3.130 0.816 1.00 0.00 C ATOM 1197 C ASN A 83 12.364 3.563 -0.642 1.00 0.00 C ATOM 1198 O ASN A 83 13.363 3.885 -1.285 1.00 0.00 O ATOM 1199 CB ASN A 83 13.279 1.829 0.912 1.00 0.00 C ATOM 1200 CG ASN A 83 12.902 1.007 2.130 1.00 0.00 C ATOM 1201 OD1 ASN A 83 11.781 0.508 2.233 1.00 0.00 O ATOM 1202 ND2 ASN A 83 13.839 0.864 3.060 1.00 0.00 N ATOM 0 H ASN A 83 10.881 1.987 1.549 1.00 0.00 H new ATOM 0 HA ASN A 83 13.003 3.911 1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 83 13.113 1.237 0.012 1.00 0.00 H new ATOM 0 HB3 ASN A 83 14.343 2.061 0.949 1.00 0.00 H new ATOM 0 HD21 ASN A 83 13.643 0.323 3.902 1.00 0.00 H new ATOM 0 HD22 ASN A 83 14.754 1.295 2.932 1.00 0.00 H new ATOM 1209 N GLN A 84 11.138 3.568 -1.157 1.00 0.00 N ATOM 1210 CA GLN A 84 10.892 3.961 -2.539 1.00 0.00 C ATOM 1211 C GLN A 84 9.974 5.177 -2.604 1.00 0.00 C ATOM 1212 O GLN A 84 9.086 5.342 -1.768 1.00 0.00 O ATOM 1213 CB GLN A 84 10.275 2.799 -3.320 1.00 0.00 C ATOM 1214 CG GLN A 84 9.419 1.879 -2.465 1.00 0.00 C ATOM 1215 CD GLN A 84 9.090 0.574 -3.163 1.00 0.00 C ATOM 1216 OE1 GLN A 84 8.586 0.567 -4.286 1.00 0.00 O ATOM 1217 NE2 GLN A 84 9.373 -0.541 -2.499 1.00 0.00 N ATOM 0 H GLN A 84 10.301 3.304 -0.638 1.00 0.00 H new ATOM 0 HA GLN A 84 11.848 4.226 -2.990 1.00 0.00 H new ATOM 0 HB2 GLN A 84 9.666 3.199 -4.130 1.00 0.00 H new ATOM 0 HB3 GLN A 84 11.073 2.216 -3.779 1.00 0.00 H new ATOM 0 HG2 GLN A 84 9.941 1.666 -1.532 1.00 0.00 H new ATOM 0 HG3 GLN A 84 8.493 2.390 -2.203 1.00 0.00 H new ATOM 0 HE21 GLN A 84 9.791 -0.489 -1.570 1.00 0.00 H new ATOM 0 HE22 GLN A 84 9.173 -1.449 -2.918 1.00 0.00 H new ATOM 1226 N SER A 85 10.195 6.026 -3.603 1.00 0.00 N ATOM 1227 CA SER A 85 9.390 7.230 -3.774 1.00 0.00 C ATOM 1228 C SER A 85 8.091 6.914 -4.508 1.00 0.00 C ATOM 1229 O SER A 85 6.999 7.112 -3.974 1.00 0.00 O ATOM 1230 CB SER A 85 10.179 8.291 -4.544 1.00 0.00 C ATOM 1231 OG SER A 85 10.921 7.708 -5.602 1.00 0.00 O ATOM 0 H SER A 85 10.924 5.902 -4.306 1.00 0.00 H new ATOM 0 HA SER A 85 9.144 7.617 -2.785 1.00 0.00 H new ATOM 0 HB2 SER A 85 9.494 9.038 -4.945 1.00 0.00 H new ATOM 0 HB3 SER A 85 10.855 8.810 -3.865 1.00 0.00 H new ATOM 0 HG SER A 85 11.415 8.407 -6.079 1.00 0.00 H new ATOM 1237 N ARG A 86 8.217 6.422 -5.736 1.00 0.00 N ATOM 1238 CA ARG A 86 7.053 6.080 -6.545 1.00 0.00 C ATOM 1239 C ARG A 86 6.689 4.608 -6.378 1.00 0.00 C ATOM 1240 O ARG A 86 7.561 3.739 -6.366 1.00 0.00 O ATOM 1241 CB ARG A 86 7.323 6.385 -8.020 1.00 0.00 C ATOM 1242 CG ARG A 86 6.073 6.750 -8.805 1.00 0.00 C ATOM 1243 CD ARG A 86 5.421 5.521 -9.418 1.00 0.00 C ATOM 1244 NE ARG A 86 4.732 5.832 -10.667 1.00 0.00 N ATOM 1245 CZ ARG A 86 5.340 5.897 -11.846 1.00 0.00 C ATOM 1246 NH1 ARG A 86 6.644 5.672 -11.936 1.00 0.00 N ATOM 1247 NH2 ARG A 86 4.644 6.186 -12.938 1.00 0.00 N ATOM 0 H ARG A 86 9.113 6.251 -6.193 1.00 0.00 H new ATOM 0 HA ARG A 86 6.214 6.686 -6.203 1.00 0.00 H new ATOM 0 HB2 ARG A 86 8.037 7.206 -8.088 1.00 0.00 H new ATOM 0 HB3 ARG A 86 7.791 5.516 -8.482 1.00 0.00 H new ATOM 0 HG2 ARG A 86 5.362 7.250 -8.147 1.00 0.00 H new ATOM 0 HG3 ARG A 86 6.331 7.458 -9.593 1.00 0.00 H new ATOM 0 HD2 ARG A 86 6.181 4.762 -9.603 1.00 0.00 H new ATOM 0 HD3 ARG A 86 4.711 5.096 -8.709 1.00 0.00 H new ATOM 0 HE ARG A 86 3.728 6.009 -10.632 1.00 0.00 H new ATOM 0 HH11 ARG A 86 7.182 5.448 -11.099 1.00 0.00 H new ATOM 0 HH12 ARG A 86 7.109 5.722 -12.843 1.00 0.00 H new ATOM 0 HH21 ARG A 86 3.641 6.359 -12.873 1.00 0.00 H new ATOM 0 HH22 ARG A 86 5.112 6.236 -13.843 1.00 0.00 H new ATOM 1261 N VAL A 87 5.394 4.335 -6.249 1.00 0.00 N ATOM 1262 CA VAL A 87 4.914 2.968 -6.083 1.00 0.00 C ATOM 1263 C VAL A 87 3.646 2.729 -6.895 1.00 0.00 C ATOM 1264 O VAL A 87 2.755 3.577 -6.940 1.00 0.00 O ATOM 1265 CB VAL A 87 4.631 2.649 -4.603 1.00 0.00 C ATOM 1266 CG1 VAL A 87 4.234 1.189 -4.438 1.00 0.00 C ATOM 1267 CG2 VAL A 87 5.843 2.981 -3.745 1.00 0.00 C ATOM 0 H VAL A 87 4.659 5.042 -6.256 1.00 0.00 H new ATOM 0 HA VAL A 87 5.703 2.309 -6.445 1.00 0.00 H new ATOM 0 HB VAL A 87 3.798 3.267 -4.269 1.00 0.00 H new ATOM 0 HG11 VAL A 87 4.038 0.982 -3.386 1.00 0.00 H new ATOM 0 HG12 VAL A 87 3.335 0.988 -5.021 1.00 0.00 H new ATOM 0 HG13 VAL A 87 5.044 0.550 -4.789 1.00 0.00 H new ATOM 0 HG21 VAL A 87 5.625 2.749 -2.702 1.00 0.00 H new ATOM 0 HG22 VAL A 87 6.697 2.390 -4.077 1.00 0.00 H new ATOM 0 HG23 VAL A 87 6.076 4.041 -3.840 1.00 0.00 H new ATOM 1277 N LYS A 88 3.570 1.567 -7.535 1.00 0.00 N ATOM 1278 CA LYS A 88 2.410 1.213 -8.345 1.00 0.00 C ATOM 1279 C LYS A 88 1.531 0.198 -7.621 1.00 0.00 C ATOM 1280 O LYS A 88 2.017 -0.824 -7.135 1.00 0.00 O ATOM 1281 CB LYS A 88 2.858 0.646 -9.694 1.00 0.00 C ATOM 1282 CG LYS A 88 1.713 0.130 -10.547 1.00 0.00 C ATOM 1283 CD LYS A 88 2.219 -0.541 -11.813 1.00 0.00 C ATOM 1284 CE LYS A 88 1.201 -1.526 -12.367 1.00 0.00 C ATOM 1285 NZ LYS A 88 1.295 -1.646 -13.848 1.00 0.00 N ATOM 0 H LYS A 88 4.299 0.854 -7.508 1.00 0.00 H new ATOM 0 HA LYS A 88 1.826 2.118 -8.514 1.00 0.00 H new ATOM 0 HB2 LYS A 88 3.390 1.421 -10.246 1.00 0.00 H new ATOM 0 HB3 LYS A 88 3.565 -0.165 -9.521 1.00 0.00 H new ATOM 0 HG2 LYS A 88 1.120 -0.580 -9.970 1.00 0.00 H new ATOM 0 HG3 LYS A 88 1.053 0.957 -10.811 1.00 0.00 H new ATOM 0 HD2 LYS A 88 2.440 0.217 -12.565 1.00 0.00 H new ATOM 0 HD3 LYS A 88 3.153 -1.062 -11.602 1.00 0.00 H new ATOM 0 HE2 LYS A 88 1.358 -2.504 -11.913 1.00 0.00 H new ATOM 0 HE3 LYS A 88 0.197 -1.204 -12.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 0.585 -2.326 -14.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 1.120 -0.718 -14.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 2.245 -1.978 -14.110 1.00 0.00 H new ATOM 1299 N LEU A 89 0.236 0.486 -7.555 1.00 0.00 N ATOM 1300 CA LEU A 89 -0.712 -0.403 -6.892 1.00 0.00 C ATOM 1301 C LEU A 89 -2.060 -0.393 -7.606 1.00 0.00 C ATOM 1302 O LEU A 89 -2.483 0.633 -8.138 1.00 0.00 O ATOM 1303 CB LEU A 89 -0.894 0.011 -5.431 1.00 0.00 C ATOM 1304 CG LEU A 89 0.307 0.692 -4.772 1.00 0.00 C ATOM 1305 CD1 LEU A 89 -0.153 1.641 -3.676 1.00 0.00 C ATOM 1306 CD2 LEU A 89 1.268 -0.346 -4.212 1.00 0.00 C ATOM 0 H LEU A 89 -0.182 1.328 -7.952 1.00 0.00 H new ATOM 0 HA LEU A 89 -0.309 -1.415 -6.929 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -1.748 0.685 -5.369 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -1.146 -0.877 -4.851 1.00 0.00 H new ATOM 0 HG LEU A 89 0.832 1.272 -5.530 1.00 0.00 H new ATOM 0 HD11 LEU A 89 0.715 2.116 -3.218 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -0.801 2.405 -4.105 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -0.702 1.083 -2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 89 2.116 0.157 -3.747 1.00 0.00 H new ATOM 0 HD22 LEU A 89 0.754 -0.954 -3.467 1.00 0.00 H new ATOM 0 HD23 LEU A 89 1.624 -0.986 -5.020 1.00 0.00 H new ATOM 1318 N ASN A 90 -2.729 -1.541 -7.613 1.00 0.00 N ATOM 1319 CA ASN A 90 -4.030 -1.663 -8.260 1.00 0.00 C ATOM 1320 C ASN A 90 -5.159 -1.519 -7.245 1.00 0.00 C ATOM 1321 O ASN A 90 -5.241 -2.281 -6.280 1.00 0.00 O ATOM 1322 CB ASN A 90 -4.142 -3.011 -8.976 1.00 0.00 C ATOM 1323 CG ASN A 90 -5.110 -2.967 -10.143 1.00 0.00 C ATOM 1324 OD1 ASN A 90 -6.097 -2.083 -10.059 1.00 0.00 O flip ATOM 1325 ND2 ASN A 90 -4.972 -3.720 -11.107 1.00 0.00 N flip ATOM 0 H ASN A 90 -2.392 -2.400 -7.178 1.00 0.00 H new ATOM 0 HA ASN A 90 -4.120 -0.861 -8.992 1.00 0.00 H new ATOM 0 HB2 ASN A 90 -3.158 -3.312 -9.335 1.00 0.00 H new ATOM 0 HB3 ASN A 90 -4.468 -3.771 -8.266 1.00 0.00 H new ATOM 0 HD21 ASN A 90 -4.198 -4.384 -11.129 1.00 0.00 H new ATOM 0 HD22 ASN A 90 -5.632 -3.680 -11.884 1.00 0.00 H new ATOM 1332 N ILE A 91 -6.028 -0.539 -7.469 1.00 0.00 N ATOM 1333 CA ILE A 91 -7.153 -0.297 -6.574 1.00 0.00 C ATOM 1334 C ILE A 91 -8.474 -0.665 -7.241 1.00 0.00 C ATOM 1335 O ILE A 91 -8.628 -0.531 -8.455 1.00 0.00 O ATOM 1336 CB ILE A 91 -7.209 1.175 -6.126 1.00 0.00 C ATOM 1337 CG1 ILE A 91 -5.852 1.615 -5.573 1.00 0.00 C ATOM 1338 CG2 ILE A 91 -8.300 1.371 -5.084 1.00 0.00 C ATOM 1339 CD1 ILE A 91 -5.448 0.884 -4.312 1.00 0.00 C ATOM 0 H ILE A 91 -5.975 0.100 -8.262 1.00 0.00 H new ATOM 0 HA ILE A 91 -7.002 -0.929 -5.699 1.00 0.00 H new ATOM 0 HB ILE A 91 -7.445 1.794 -6.992 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -5.089 1.456 -6.335 1.00 0.00 H new ATOM 0 HG13 ILE A 91 -5.881 2.685 -5.369 1.00 0.00 H new ATOM 0 HG21 ILE A 91 -8.327 2.417 -4.778 1.00 0.00 H new ATOM 0 HG22 ILE A 91 -9.264 1.093 -5.510 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -8.092 0.744 -4.217 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -4.476 1.247 -3.977 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -6.190 1.063 -3.534 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -5.386 -0.185 -4.515 1.00 0.00 H new ATOM 1351 N VAL A 92 -9.428 -1.127 -6.438 1.00 0.00 N ATOM 1352 CA VAL A 92 -10.738 -1.511 -6.949 1.00 0.00 C ATOM 1353 C VAL A 92 -11.836 -1.196 -5.939 1.00 0.00 C ATOM 1354 O VAL A 92 -11.935 -1.838 -4.894 1.00 0.00 O ATOM 1355 CB VAL A 92 -10.788 -3.011 -7.294 1.00 0.00 C ATOM 1356 CG1 VAL A 92 -12.194 -3.417 -7.711 1.00 0.00 C ATOM 1357 CG2 VAL A 92 -9.783 -3.340 -8.387 1.00 0.00 C ATOM 0 H VAL A 92 -9.317 -1.244 -5.431 1.00 0.00 H new ATOM 0 HA VAL A 92 -10.906 -0.931 -7.857 1.00 0.00 H new ATOM 0 HB VAL A 92 -10.521 -3.580 -6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -12.210 -4.480 -7.951 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -12.887 -3.219 -6.894 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -12.494 -2.843 -8.588 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -9.832 -4.404 -8.618 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -10.017 -2.763 -9.282 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -8.779 -3.089 -8.046 1.00 0.00 H new ATOM 1367 N SER A 93 -12.659 -0.202 -6.259 1.00 0.00 N ATOM 1368 CA SER A 93 -13.749 0.201 -5.378 1.00 0.00 C ATOM 1369 C SER A 93 -14.350 -1.008 -4.669 1.00 0.00 C ATOM 1370 O SER A 93 -14.933 -1.887 -5.302 1.00 0.00 O ATOM 1371 CB SER A 93 -14.833 0.930 -6.174 1.00 0.00 C ATOM 1372 OG SER A 93 -16.094 0.819 -5.538 1.00 0.00 O ATOM 0 H SER A 93 -12.592 0.339 -7.121 1.00 0.00 H new ATOM 0 HA SER A 93 -13.344 0.877 -4.625 1.00 0.00 H new ATOM 0 HB2 SER A 93 -14.566 1.982 -6.279 1.00 0.00 H new ATOM 0 HB3 SER A 93 -14.892 0.514 -7.180 1.00 0.00 H new ATOM 0 HG SER A 93 -16.769 1.294 -6.066 1.00 0.00 H new ATOM 1378 N GLY A 94 -14.202 -1.045 -3.348 1.00 0.00 N ATOM 1379 CA GLY A 94 -14.734 -2.151 -2.572 1.00 0.00 C ATOM 1380 C GLY A 94 -16.225 -2.338 -2.777 1.00 0.00 C ATOM 1381 O GLY A 94 -16.808 -1.840 -3.741 1.00 0.00 O ATOM 0 H GLY A 94 -13.723 -0.329 -2.801 1.00 0.00 H new ATOM 0 HA2 GLY A 94 -14.214 -3.068 -2.849 1.00 0.00 H new ATOM 0 HA3 GLY A 94 -14.534 -1.978 -1.514 1.00 0.00 H new