USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 575 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 25 THR OG1 : rot 124:sc= 0.874 USER MOD Set 1.2: A 62 HIS : no HE2:sc= 0.779 K(o=1.7,f=-5.2!) USER MOD Single : A 1 MET CE :methyl -162:sc= -0.108 (180deg=-0.57) USER MOD Single : A 1 MET N :NH3+ -169:sc= -0.0767 (180deg=-0.226) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -21:sc= 0.195 USER MOD Single : A 8 THR OG1 : rot -120:sc= -2.22! USER MOD Single : A 12 ASN : amide:sc= -0.626 X(o=-0.63,f=-0.34) USER MOD Single : A 20 SER OG : rot 160:sc=-0.00312 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0389 USER MOD Single : A 30 THR OG1 : rot -150:sc=-0.00218 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.012 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.304 F(o=-3.4!,f=-0.3) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot -84:sc= 1.59 USER MOD Single : A 45 ASN : amide:sc= -5.22! C(o=-5.2!,f=-5.9!) USER MOD Single : A 48 SER OG : rot -29:sc= 0.137 USER MOD Single : A 49 GLN :FLIP amide:sc= -0.151 F(o=-0.88,f=-0.15) USER MOD Single : A 50 SER OG : rot 180:sc= 0.0784 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= 1.2 K(o=1.2,f=-6.8!) USER MOD Single : A 73 TYR OH : rot 167:sc= 0.342 USER MOD Single : A 76 ASN : amide:sc= -0.0617 K(o=-0.062,f=-1) USER MOD Single : A 77 TYR OH : rot -106:sc= 0.938 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.111 -13.165 -12.268 1.00 4.18 N ATOM 2 CA MET A 1 8.239 -13.348 -11.326 1.00 3.62 C ATOM 3 C MET A 1 8.450 -12.091 -10.489 1.00 2.69 C ATOM 4 O MET A 1 9.074 -12.140 -9.433 1.00 2.92 O ATOM 5 CB MET A 1 9.533 -13.692 -12.076 1.00 4.15 C ATOM 6 CG MET A 1 9.467 -15.001 -12.847 1.00 4.68 C ATOM 7 SD MET A 1 11.043 -15.443 -13.610 1.00 5.50 S ATOM 8 CE MET A 1 11.318 -14.024 -14.668 1.00 5.86 C ATOM 0 H1 MET A 1 6.862 -14.081 -12.694 1.00 4.18 H new ATOM 0 H2 MET A 1 6.289 -12.786 -11.756 1.00 4.18 H new ATOM 0 H3 MET A 1 7.389 -12.499 -13.017 1.00 4.18 H new ATOM 0 HA MET A 1 7.987 -14.178 -10.666 1.00 3.62 H new ATOM 0 HB2 MET A 1 9.765 -12.884 -12.770 1.00 4.15 H new ATOM 0 HB3 MET A 1 10.354 -13.744 -11.361 1.00 4.15 H new ATOM 0 HG2 MET A 1 9.158 -15.800 -12.172 1.00 4.68 H new ATOM 0 HG3 MET A 1 8.703 -14.924 -13.620 1.00 4.68 H new ATOM 0 HE1 MET A 1 12.058 -14.275 -15.428 1.00 5.86 H new ATOM 0 HE2 MET A 1 10.382 -13.744 -15.152 1.00 5.86 H new ATOM 0 HE3 MET A 1 11.681 -13.189 -14.069 1.00 5.86 H new ATOM 20 N SER A 2 7.926 -10.966 -10.953 1.00 2.22 N ATOM 21 CA SER A 2 8.036 -9.723 -10.211 1.00 1.70 C ATOM 22 C SER A 2 6.873 -9.600 -9.231 1.00 1.40 C ATOM 23 O SER A 2 5.710 -9.605 -9.637 1.00 1.42 O ATOM 24 CB SER A 2 8.037 -8.535 -11.176 1.00 2.23 C ATOM 25 OG SER A 2 9.000 -8.717 -12.201 1.00 2.73 O ATOM 0 H SER A 2 7.423 -10.890 -11.837 1.00 2.22 H new ATOM 0 HA SER A 2 8.972 -9.724 -9.653 1.00 1.70 H new ATOM 0 HB2 SER A 2 7.047 -8.419 -11.618 1.00 2.23 H new ATOM 0 HB3 SER A 2 8.251 -7.617 -10.629 1.00 2.23 H new ATOM 0 HG SER A 2 8.982 -7.947 -12.807 1.00 2.73 H new ATOM 31 N GLU A 3 7.179 -9.528 -7.944 1.00 1.27 N ATOM 32 CA GLU A 3 6.150 -9.350 -6.943 1.00 1.09 C ATOM 33 C GLU A 3 5.796 -7.875 -6.830 1.00 0.86 C ATOM 34 O GLU A 3 6.678 -7.017 -6.790 1.00 0.86 O ATOM 35 CB GLU A 3 6.613 -9.918 -5.607 1.00 1.30 C ATOM 36 CG GLU A 3 6.830 -11.415 -5.649 1.00 1.87 C ATOM 37 CD GLU A 3 7.273 -11.988 -4.322 1.00 1.96 C ATOM 38 OE1 GLU A 3 8.467 -12.328 -4.191 1.00 2.50 O ATOM 39 OE2 GLU A 3 6.431 -12.108 -3.408 1.00 2.05 O ATOM 0 H GLU A 3 8.128 -9.590 -7.574 1.00 1.27 H new ATOM 0 HA GLU A 3 5.253 -9.893 -7.240 1.00 1.09 H new ATOM 0 HB2 GLU A 3 7.541 -9.429 -5.312 1.00 1.30 H new ATOM 0 HB3 GLU A 3 5.873 -9.684 -4.842 1.00 1.30 H new ATOM 0 HG2 GLU A 3 5.905 -11.902 -5.957 1.00 1.87 H new ATOM 0 HG3 GLU A 3 7.579 -11.646 -6.406 1.00 1.87 H new ATOM 46 N TYR A 4 4.507 -7.581 -6.798 1.00 0.73 N ATOM 47 CA TYR A 4 4.041 -6.219 -6.891 1.00 0.56 C ATOM 48 C TYR A 4 2.860 -6.027 -5.951 1.00 0.48 C ATOM 49 O TYR A 4 2.346 -7.002 -5.416 1.00 0.54 O ATOM 50 CB TYR A 4 3.648 -5.922 -8.337 1.00 0.66 C ATOM 51 CG TYR A 4 2.460 -6.722 -8.795 1.00 0.57 C ATOM 52 CD1 TYR A 4 1.188 -6.309 -8.464 1.00 0.51 C ATOM 53 CD2 TYR A 4 2.607 -7.887 -9.532 1.00 0.78 C ATOM 54 CE1 TYR A 4 0.089 -7.022 -8.841 1.00 0.60 C ATOM 55 CE2 TYR A 4 1.501 -8.616 -9.928 1.00 1.00 C ATOM 56 CZ TYR A 4 0.242 -8.178 -9.576 1.00 0.90 C ATOM 57 OH TYR A 4 -0.863 -8.903 -9.953 1.00 1.17 O ATOM 0 H TYR A 4 3.766 -8.276 -6.708 1.00 0.73 H new ATOM 0 HA TYR A 4 4.830 -5.526 -6.597 1.00 0.56 H new ATOM 0 HB2 TYR A 4 3.425 -4.860 -8.437 1.00 0.66 H new ATOM 0 HB3 TYR A 4 4.495 -6.133 -8.989 1.00 0.66 H new ATOM 0 HD1 TYR A 4 1.059 -5.401 -7.894 1.00 0.51 H new ATOM 0 HD2 TYR A 4 3.596 -8.229 -9.800 1.00 0.78 H new ATOM 0 HE1 TYR A 4 -0.898 -6.682 -8.565 1.00 0.60 H new ATOM 0 HE2 TYR A 4 1.622 -9.519 -10.507 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.616 -8.679 -9.368 1.00 1.17 H new ATOM 67 N ILE A 5 2.401 -4.792 -5.805 1.00 0.41 N ATOM 68 CA ILE A 5 1.349 -4.461 -4.856 1.00 0.37 C ATOM 69 C ILE A 5 0.184 -3.777 -5.566 1.00 0.31 C ATOM 70 O ILE A 5 0.347 -3.287 -6.679 1.00 0.33 O ATOM 71 CB ILE A 5 1.861 -3.547 -3.733 1.00 0.42 C ATOM 72 CG1 ILE A 5 2.257 -2.177 -4.302 1.00 0.49 C ATOM 73 CG2 ILE A 5 3.036 -4.191 -3.007 1.00 0.51 C ATOM 74 CD1 ILE A 5 2.777 -1.205 -3.268 1.00 1.00 C ATOM 0 H ILE A 5 2.746 -3.994 -6.339 1.00 0.41 H new ATOM 0 HA ILE A 5 1.012 -5.398 -4.412 1.00 0.37 H new ATOM 0 HB ILE A 5 1.058 -3.402 -3.011 1.00 0.42 H new ATOM 0 HG12 ILE A 5 3.021 -2.320 -5.066 1.00 0.49 H new ATOM 0 HG13 ILE A 5 1.391 -1.737 -4.795 1.00 0.49 H new ATOM 0 HG21 ILE A 5 3.383 -3.527 -2.216 1.00 0.51 H new ATOM 0 HG22 ILE A 5 2.720 -5.139 -2.572 1.00 0.51 H new ATOM 0 HG23 ILE A 5 3.847 -4.369 -3.713 1.00 0.51 H new ATOM 0 HD11 ILE A 5 3.034 -0.263 -3.751 1.00 1.00 H new ATOM 0 HD12 ILE A 5 2.009 -1.029 -2.515 1.00 1.00 H new ATOM 0 HD13 ILE A 5 3.664 -1.622 -2.791 1.00 1.00 H new ATOM 86 N ARG A 6 -1.003 -3.755 -4.959 1.00 0.30 N ATOM 87 CA ARG A 6 -2.118 -3.094 -5.584 1.00 0.32 C ATOM 88 C ARG A 6 -2.614 -1.944 -4.699 1.00 0.31 C ATOM 89 O ARG A 6 -2.763 -2.106 -3.497 1.00 0.31 O ATOM 90 CB ARG A 6 -3.238 -4.099 -5.825 1.00 0.39 C ATOM 91 CG ARG A 6 -4.546 -3.403 -6.082 1.00 0.81 C ATOM 92 CD ARG A 6 -5.647 -4.346 -6.448 1.00 0.61 C ATOM 93 NE ARG A 6 -5.707 -4.649 -7.866 1.00 1.13 N ATOM 94 CZ ARG A 6 -6.748 -5.263 -8.442 1.00 1.78 C ATOM 95 NH1 ARG A 6 -7.737 -5.738 -7.694 1.00 2.03 N ATOM 96 NH2 ARG A 6 -6.785 -5.429 -9.761 1.00 2.73 N ATOM 0 H ARG A 6 -1.202 -4.181 -4.054 1.00 0.30 H new ATOM 0 HA ARG A 6 -1.800 -2.680 -6.541 1.00 0.32 H new ATOM 0 HB2 ARG A 6 -2.986 -4.731 -6.676 1.00 0.39 H new ATOM 0 HB3 ARG A 6 -3.335 -4.754 -4.959 1.00 0.39 H new ATOM 0 HG2 ARG A 6 -4.835 -2.844 -5.192 1.00 0.81 H new ATOM 0 HG3 ARG A 6 -4.414 -2.678 -6.885 1.00 0.81 H new ATOM 0 HD2 ARG A 6 -5.518 -5.275 -5.892 1.00 0.61 H new ATOM 0 HD3 ARG A 6 -6.599 -3.917 -6.136 1.00 0.61 H new ATOM 0 HE ARG A 6 -4.917 -4.381 -8.453 1.00 1.13 H new ATOM 0 HH11 ARG A 6 -7.704 -5.635 -6.680 1.00 2.03 H new ATOM 0 HH12 ARG A 6 -8.530 -6.206 -8.134 1.00 2.03 H new ATOM 0 HH21 ARG A 6 -6.017 -5.088 -10.340 1.00 2.73 H new ATOM 0 HH22 ARG A 6 -7.581 -5.898 -10.194 1.00 2.73 H new ATOM 110 N VAL A 7 -2.889 -0.786 -5.295 1.00 0.34 N ATOM 111 CA VAL A 7 -3.274 0.394 -4.518 1.00 0.38 C ATOM 112 C VAL A 7 -4.541 1.022 -5.087 1.00 0.38 C ATOM 113 O VAL A 7 -4.792 0.913 -6.271 1.00 0.41 O ATOM 114 CB VAL A 7 -2.163 1.473 -4.541 1.00 0.45 C ATOM 115 CG1 VAL A 7 -2.279 2.402 -3.345 1.00 1.21 C ATOM 116 CG2 VAL A 7 -0.773 0.852 -4.622 1.00 1.45 C ATOM 0 H VAL A 7 -2.854 -0.638 -6.304 1.00 0.34 H new ATOM 0 HA VAL A 7 -3.440 0.057 -3.495 1.00 0.38 H new ATOM 0 HB VAL A 7 -2.305 2.066 -5.444 1.00 0.45 H new ATOM 0 HG11 VAL A 7 -1.487 3.149 -3.387 1.00 1.21 H new ATOM 0 HG12 VAL A 7 -3.249 2.900 -3.364 1.00 1.21 H new ATOM 0 HG13 VAL A 7 -2.185 1.825 -2.425 1.00 1.21 H new ATOM 0 HG21 VAL A 7 -0.022 1.642 -4.636 1.00 1.45 H new ATOM 0 HG22 VAL A 7 -0.610 0.211 -3.755 1.00 1.45 H new ATOM 0 HG23 VAL A 7 -0.692 0.258 -5.533 1.00 1.45 H new ATOM 126 N THR A 8 -5.384 1.582 -4.234 1.00 0.39 N ATOM 127 CA THR A 8 -6.422 2.506 -4.673 1.00 0.40 C ATOM 128 C THR A 8 -6.755 3.499 -3.563 1.00 0.42 C ATOM 129 O THR A 8 -6.393 3.269 -2.414 1.00 0.56 O ATOM 130 CB THR A 8 -7.671 1.772 -5.178 1.00 0.43 C ATOM 131 OG1 THR A 8 -8.777 2.664 -5.304 1.00 0.49 O ATOM 132 CG2 THR A 8 -8.047 0.625 -4.282 1.00 0.47 C ATOM 0 H THR A 8 -5.371 1.413 -3.228 1.00 0.39 H new ATOM 0 HA THR A 8 -6.033 3.067 -5.523 1.00 0.40 H new ATOM 0 HB THR A 8 -7.423 1.372 -6.161 1.00 0.43 H new ATOM 0 HG1 THR A 8 -9.506 2.365 -4.721 1.00 0.49 H new ATOM 0 HG21 THR A 8 -8.936 0.132 -4.675 1.00 0.47 H new ATOM 0 HG22 THR A 8 -7.225 -0.089 -4.241 1.00 0.47 H new ATOM 0 HG23 THR A 8 -8.253 0.999 -3.279 1.00 0.47 H new ATOM 140 N GLU A 9 -7.411 4.607 -3.881 1.00 0.35 N ATOM 141 CA GLU A 9 -7.776 5.558 -2.842 1.00 0.30 C ATOM 142 C GLU A 9 -8.842 4.984 -1.930 1.00 0.29 C ATOM 143 O GLU A 9 -8.819 5.178 -0.712 1.00 0.41 O ATOM 144 CB GLU A 9 -8.205 6.905 -3.409 1.00 0.31 C ATOM 145 CG GLU A 9 -7.054 7.693 -4.010 1.00 1.13 C ATOM 146 CD GLU A 9 -6.824 7.394 -5.478 1.00 2.20 C ATOM 147 OE1 GLU A 9 -7.376 8.120 -6.330 1.00 2.55 O ATOM 148 OE2 GLU A 9 -6.096 6.429 -5.783 1.00 2.97 O ATOM 0 H GLU A 9 -7.695 4.865 -4.826 1.00 0.35 H new ATOM 0 HA GLU A 9 -6.879 5.739 -2.250 1.00 0.30 H new ATOM 0 HB2 GLU A 9 -8.966 6.745 -4.173 1.00 0.31 H new ATOM 0 HB3 GLU A 9 -8.667 7.495 -2.617 1.00 0.31 H new ATOM 0 HG2 GLU A 9 -7.251 8.758 -3.890 1.00 1.13 H new ATOM 0 HG3 GLU A 9 -6.143 7.472 -3.454 1.00 1.13 H new ATOM 155 N ASP A 10 -9.769 4.275 -2.520 1.00 0.32 N ATOM 156 CA ASP A 10 -10.783 3.588 -1.771 1.00 0.36 C ATOM 157 C ASP A 10 -10.958 2.213 -2.340 1.00 0.33 C ATOM 158 O ASP A 10 -10.663 1.994 -3.513 1.00 0.33 O ATOM 159 CB ASP A 10 -12.122 4.298 -1.766 1.00 0.48 C ATOM 160 CG ASP A 10 -12.720 4.353 -0.376 1.00 0.84 C ATOM 161 OD1 ASP A 10 -12.841 5.468 0.175 1.00 1.14 O ATOM 162 OD2 ASP A 10 -13.073 3.291 0.170 1.00 1.11 O ATOM 0 H ASP A 10 -9.840 4.159 -3.531 1.00 0.32 H new ATOM 0 HA ASP A 10 -10.444 3.554 -0.736 1.00 0.36 H new ATOM 0 HB2 ASP A 10 -11.999 5.311 -2.150 1.00 0.48 H new ATOM 0 HB3 ASP A 10 -12.809 3.784 -2.438 1.00 0.48 H new ATOM 167 N GLU A 11 -11.426 1.307 -1.528 1.00 0.38 N ATOM 168 CA GLU A 11 -11.655 -0.068 -1.962 1.00 0.40 C ATOM 169 C GLU A 11 -12.511 -0.035 -3.211 1.00 0.47 C ATOM 170 O GLU A 11 -12.298 -0.768 -4.178 1.00 0.60 O ATOM 171 CB GLU A 11 -12.398 -0.853 -0.882 1.00 0.50 C ATOM 172 CG GLU A 11 -11.596 -1.079 0.382 1.00 0.69 C ATOM 173 CD GLU A 11 -10.523 -2.131 0.199 1.00 1.05 C ATOM 174 OE1 GLU A 11 -10.774 -3.125 -0.499 1.00 1.48 O ATOM 175 OE2 GLU A 11 -9.411 -1.945 0.745 1.00 1.37 O ATOM 0 H GLU A 11 -11.662 1.485 -0.552 1.00 0.38 H new ATOM 0 HA GLU A 11 -10.696 -0.550 -2.154 1.00 0.40 H new ATOM 0 HB2 GLU A 11 -13.315 -0.321 -0.627 1.00 0.50 H new ATOM 0 HB3 GLU A 11 -12.693 -1.820 -1.289 1.00 0.50 H new ATOM 0 HG2 GLU A 11 -11.134 -0.141 0.689 1.00 0.69 H new ATOM 0 HG3 GLU A 11 -12.266 -1.383 1.186 1.00 0.69 H new ATOM 182 N ASN A 12 -13.460 0.881 -3.171 1.00 0.49 N ATOM 183 CA ASN A 12 -14.425 1.053 -4.214 1.00 0.60 C ATOM 184 C ASN A 12 -13.966 2.032 -5.295 1.00 0.48 C ATOM 185 O ASN A 12 -14.756 2.383 -6.169 1.00 0.52 O ATOM 186 CB ASN A 12 -15.719 1.547 -3.589 1.00 0.81 C ATOM 187 CG ASN A 12 -15.525 2.774 -2.728 1.00 1.46 C ATOM 188 OD1 ASN A 12 -15.506 3.899 -3.219 1.00 2.00 O ATOM 189 ND2 ASN A 12 -15.406 2.563 -1.428 1.00 2.02 N ATOM 0 H ASN A 12 -13.575 1.532 -2.395 1.00 0.49 H new ATOM 0 HA ASN A 12 -14.565 0.091 -4.707 1.00 0.60 H new ATOM 0 HB2 ASN A 12 -16.435 1.773 -4.379 1.00 0.81 H new ATOM 0 HB3 ASN A 12 -16.152 0.750 -2.985 1.00 0.81 H new ATOM 0 HD21 ASN A 12 -15.293 3.352 -0.791 1.00 2.02 H new ATOM 0 HD22 ASN A 12 -15.427 1.611 -1.062 1.00 2.02 H new ATOM 196 N ASP A 13 -12.707 2.489 -5.267 1.00 0.40 N ATOM 197 CA ASP A 13 -12.242 3.335 -6.357 1.00 0.37 C ATOM 198 C ASP A 13 -11.747 2.439 -7.474 1.00 0.47 C ATOM 199 O ASP A 13 -12.444 1.521 -7.914 1.00 0.59 O ATOM 200 CB ASP A 13 -11.110 4.288 -5.943 1.00 0.34 C ATOM 201 CG ASP A 13 -11.106 5.563 -6.760 1.00 0.39 C ATOM 202 OD1 ASP A 13 -11.620 6.592 -6.274 1.00 0.44 O ATOM 203 OD2 ASP A 13 -10.589 5.538 -7.896 1.00 0.52 O ATOM 0 H ASP A 13 -12.024 2.295 -4.534 1.00 0.40 H new ATOM 0 HA ASP A 13 -13.080 3.957 -6.673 1.00 0.37 H new ATOM 0 HB2 ASP A 13 -11.215 4.536 -4.887 1.00 0.34 H new ATOM 0 HB3 ASP A 13 -10.151 3.782 -6.058 1.00 0.34 H new ATOM 208 N GLU A 14 -10.536 2.687 -7.902 1.00 0.47 N ATOM 209 CA GLU A 14 -9.898 1.851 -8.903 1.00 0.56 C ATOM 210 C GLU A 14 -8.603 1.270 -8.358 1.00 0.50 C ATOM 211 O GLU A 14 -7.552 1.902 -8.434 1.00 0.50 O ATOM 212 CB GLU A 14 -9.642 2.642 -10.172 1.00 0.68 C ATOM 213 CG GLU A 14 -9.041 1.823 -11.304 1.00 1.12 C ATOM 214 CD GLU A 14 -8.899 2.619 -12.582 1.00 1.38 C ATOM 215 OE1 GLU A 14 -7.876 3.312 -12.747 1.00 2.18 O ATOM 216 OE2 GLU A 14 -9.813 2.559 -13.430 1.00 1.73 O ATOM 0 H GLU A 14 -9.963 3.465 -7.574 1.00 0.47 H new ATOM 0 HA GLU A 14 -10.568 1.027 -9.147 1.00 0.56 H new ATOM 0 HB2 GLU A 14 -10.582 3.077 -10.512 1.00 0.68 H new ATOM 0 HB3 GLU A 14 -8.972 3.470 -9.942 1.00 0.68 H new ATOM 0 HG2 GLU A 14 -8.062 1.452 -11.000 1.00 1.12 H new ATOM 0 HG3 GLU A 14 -9.668 0.951 -11.490 1.00 1.12 H new ATOM 223 N PRO A 15 -8.655 0.071 -7.765 1.00 0.50 N ATOM 224 CA PRO A 15 -7.457 -0.595 -7.281 1.00 0.45 C ATOM 225 C PRO A 15 -6.596 -1.076 -8.434 1.00 0.43 C ATOM 226 O PRO A 15 -7.074 -1.703 -9.378 1.00 0.52 O ATOM 227 CB PRO A 15 -7.996 -1.762 -6.473 1.00 0.50 C ATOM 228 CG PRO A 15 -9.291 -2.043 -7.083 1.00 0.57 C ATOM 229 CD PRO A 15 -9.861 -0.722 -7.507 1.00 0.58 C ATOM 0 HA PRO A 15 -6.816 0.062 -6.694 1.00 0.45 H new ATOM 0 HB2 PRO A 15 -7.333 -2.626 -6.527 1.00 0.50 H new ATOM 0 HB3 PRO A 15 -8.098 -1.505 -5.419 1.00 0.50 H new ATOM 0 HG2 PRO A 15 -9.180 -2.709 -7.938 1.00 0.57 H new ATOM 0 HG3 PRO A 15 -9.953 -2.541 -6.375 1.00 0.57 H new ATOM 0 HD2 PRO A 15 -10.484 -0.815 -8.396 1.00 0.58 H new ATOM 0 HD3 PRO A 15 -10.481 -0.278 -6.728 1.00 0.58 H new ATOM 237 N ILE A 16 -5.328 -0.794 -8.334 1.00 0.36 N ATOM 238 CA ILE A 16 -4.415 -0.986 -9.428 1.00 0.36 C ATOM 239 C ILE A 16 -3.217 -1.796 -8.988 1.00 0.31 C ATOM 240 O ILE A 16 -2.562 -1.467 -8.003 1.00 0.37 O ATOM 241 CB ILE A 16 -3.959 0.368 -9.999 1.00 0.42 C ATOM 242 CG1 ILE A 16 -3.500 1.290 -8.858 1.00 0.41 C ATOM 243 CG2 ILE A 16 -5.080 0.991 -10.808 1.00 0.51 C ATOM 244 CD1 ILE A 16 -4.369 2.520 -8.646 1.00 0.45 C ATOM 0 H ILE A 16 -4.895 -0.423 -7.488 1.00 0.36 H new ATOM 0 HA ILE A 16 -4.937 -1.536 -10.211 1.00 0.36 H new ATOM 0 HB ILE A 16 -3.111 0.218 -10.667 1.00 0.42 H new ATOM 0 HG12 ILE A 16 -3.476 0.715 -7.932 1.00 0.41 H new ATOM 0 HG13 ILE A 16 -2.479 1.614 -9.059 1.00 0.41 H new ATOM 0 HG21 ILE A 16 -4.750 1.949 -11.209 1.00 0.51 H new ATOM 0 HG22 ILE A 16 -5.348 0.327 -11.629 1.00 0.51 H new ATOM 0 HG23 ILE A 16 -5.948 1.145 -10.168 1.00 0.51 H new ATOM 0 HD11 ILE A 16 -3.969 3.110 -7.822 1.00 0.45 H new ATOM 0 HD12 ILE A 16 -4.375 3.122 -9.554 1.00 0.45 H new ATOM 0 HD13 ILE A 16 -5.387 2.210 -8.410 1.00 0.45 H new ATOM 256 N GLU A 17 -2.956 -2.870 -9.699 1.00 0.34 N ATOM 257 CA GLU A 17 -1.806 -3.700 -9.409 1.00 0.34 C ATOM 258 C GLU A 17 -0.564 -3.150 -10.101 1.00 0.36 C ATOM 259 O GLU A 17 -0.525 -3.012 -11.324 1.00 0.45 O ATOM 260 CB GLU A 17 -2.077 -5.117 -9.855 1.00 0.43 C ATOM 261 CG GLU A 17 -3.447 -5.626 -9.432 1.00 0.53 C ATOM 262 CD GLU A 17 -3.682 -7.077 -9.795 1.00 0.98 C ATOM 263 OE1 GLU A 17 -3.581 -7.936 -8.894 1.00 1.62 O ATOM 264 OE2 GLU A 17 -3.932 -7.367 -10.983 1.00 1.35 O ATOM 0 H GLU A 17 -3.524 -3.190 -10.483 1.00 0.34 H new ATOM 0 HA GLU A 17 -1.626 -3.695 -8.334 1.00 0.34 H new ATOM 0 HB2 GLU A 17 -1.995 -5.171 -10.941 1.00 0.43 H new ATOM 0 HB3 GLU A 17 -1.310 -5.773 -9.444 1.00 0.43 H new ATOM 0 HG2 GLU A 17 -3.555 -5.506 -8.354 1.00 0.53 H new ATOM 0 HG3 GLU A 17 -4.216 -5.012 -9.900 1.00 0.53 H new ATOM 271 N ILE A 18 0.434 -2.834 -9.293 1.00 0.32 N ATOM 272 CA ILE A 18 1.639 -2.134 -9.751 1.00 0.39 C ATOM 273 C ILE A 18 2.897 -2.642 -9.037 1.00 0.36 C ATOM 274 O ILE A 18 2.851 -2.991 -7.858 1.00 0.35 O ATOM 275 CB ILE A 18 1.530 -0.603 -9.541 1.00 0.47 C ATOM 276 CG1 ILE A 18 1.131 -0.278 -8.095 1.00 1.18 C ATOM 277 CG2 ILE A 18 0.539 0.007 -10.523 1.00 1.37 C ATOM 278 CD1 ILE A 18 1.071 1.206 -7.799 1.00 1.52 C ATOM 0 H ILE A 18 0.439 -3.053 -8.297 1.00 0.32 H new ATOM 0 HA ILE A 18 1.722 -2.344 -10.817 1.00 0.39 H new ATOM 0 HB ILE A 18 2.510 -0.165 -9.729 1.00 0.47 H new ATOM 0 HG12 ILE A 18 0.157 -0.720 -7.888 1.00 1.18 H new ATOM 0 HG13 ILE A 18 1.844 -0.746 -7.417 1.00 1.18 H new ATOM 0 HG21 ILE A 18 0.478 1.083 -10.358 1.00 1.37 H new ATOM 0 HG22 ILE A 18 0.872 -0.185 -11.543 1.00 1.37 H new ATOM 0 HG23 ILE A 18 -0.444 -0.439 -10.372 1.00 1.37 H new ATOM 0 HD11 ILE A 18 0.783 1.358 -6.759 1.00 1.52 H new ATOM 0 HD12 ILE A 18 2.050 1.652 -7.973 1.00 1.52 H new ATOM 0 HD13 ILE A 18 0.337 1.678 -8.452 1.00 1.52 H new ATOM 290 N PRO A 19 4.039 -2.684 -9.743 1.00 0.39 N ATOM 291 CA PRO A 19 5.320 -3.133 -9.174 1.00 0.39 C ATOM 292 C PRO A 19 5.894 -2.157 -8.143 1.00 0.36 C ATOM 293 O PRO A 19 5.947 -0.946 -8.378 1.00 0.44 O ATOM 294 CB PRO A 19 6.251 -3.224 -10.396 1.00 0.48 C ATOM 295 CG PRO A 19 5.353 -3.151 -11.585 1.00 0.67 C ATOM 296 CD PRO A 19 4.178 -2.324 -11.158 1.00 0.47 C ATOM 0 HA PRO A 19 5.204 -4.073 -8.634 1.00 0.39 H new ATOM 0 HB2 PRO A 19 6.975 -2.409 -10.400 1.00 0.48 H new ATOM 0 HB3 PRO A 19 6.819 -4.155 -10.389 1.00 0.48 H new ATOM 0 HG2 PRO A 19 5.864 -2.696 -12.434 1.00 0.67 H new ATOM 0 HG3 PRO A 19 5.038 -4.146 -11.899 1.00 0.67 H new ATOM 0 HD2 PRO A 19 4.362 -1.258 -11.290 1.00 0.47 H new ATOM 0 HD3 PRO A 19 3.282 -2.566 -11.729 1.00 0.47 H new ATOM 304 N SER A 20 6.336 -2.702 -7.013 1.00 0.39 N ATOM 305 CA SER A 20 6.903 -1.915 -5.921 1.00 0.39 C ATOM 306 C SER A 20 8.417 -2.137 -5.824 1.00 0.38 C ATOM 307 O SER A 20 8.966 -2.980 -6.539 1.00 0.40 O ATOM 308 CB SER A 20 6.222 -2.300 -4.607 1.00 0.44 C ATOM 309 OG SER A 20 6.211 -3.708 -4.435 1.00 0.97 O ATOM 0 H SER A 20 6.311 -3.705 -6.828 1.00 0.39 H new ATOM 0 HA SER A 20 6.729 -0.857 -6.119 1.00 0.39 H new ATOM 0 HB2 SER A 20 6.743 -1.832 -3.772 1.00 0.44 H new ATOM 0 HB3 SER A 20 5.200 -1.921 -4.598 1.00 0.44 H new ATOM 0 HG SER A 20 6.077 -3.921 -3.488 1.00 0.97 H new ATOM 315 N GLU A 21 9.096 -1.359 -4.972 1.00 0.41 N ATOM 316 CA GLU A 21 10.534 -1.524 -4.775 1.00 0.48 C ATOM 317 C GLU A 21 10.820 -2.873 -4.162 1.00 0.49 C ATOM 318 O GLU A 21 10.136 -3.307 -3.236 1.00 0.45 O ATOM 319 CB GLU A 21 11.099 -0.421 -3.889 1.00 0.53 C ATOM 320 CG GLU A 21 12.615 -0.352 -3.884 1.00 1.47 C ATOM 321 CD GLU A 21 13.189 -0.201 -5.272 1.00 1.91 C ATOM 322 OE1 GLU A 21 13.533 -1.231 -5.887 1.00 2.77 O ATOM 323 OE2 GLU A 21 13.282 0.944 -5.757 1.00 2.00 O ATOM 0 H GLU A 21 8.674 -0.617 -4.414 1.00 0.41 H new ATOM 0 HA GLU A 21 11.018 -1.459 -5.749 1.00 0.48 H new ATOM 0 HB2 GLU A 21 10.703 0.538 -4.222 1.00 0.53 H new ATOM 0 HB3 GLU A 21 10.749 -0.573 -2.868 1.00 0.53 H new ATOM 0 HG2 GLU A 21 12.936 0.488 -3.268 1.00 1.47 H new ATOM 0 HG3 GLU A 21 13.016 -1.256 -3.424 1.00 1.47 H new ATOM 330 N ASP A 22 11.872 -3.488 -4.682 1.00 0.61 N ATOM 331 CA ASP A 22 12.231 -4.875 -4.401 1.00 0.70 C ATOM 332 C ASP A 22 12.339 -5.147 -2.920 1.00 0.72 C ATOM 333 O ASP A 22 12.043 -6.246 -2.459 1.00 0.81 O ATOM 334 CB ASP A 22 13.587 -5.152 -5.011 1.00 0.87 C ATOM 335 CG ASP A 22 13.970 -6.622 -5.009 1.00 1.33 C ATOM 336 OD1 ASP A 22 13.771 -7.300 -6.041 1.00 1.43 O ATOM 337 OD2 ASP A 22 14.433 -7.115 -3.959 1.00 2.13 O ATOM 0 H ASP A 22 12.516 -3.028 -5.326 1.00 0.61 H new ATOM 0 HA ASP A 22 11.449 -5.510 -4.818 1.00 0.70 H new ATOM 0 HB2 ASP A 22 13.595 -4.785 -6.037 1.00 0.87 H new ATOM 0 HB3 ASP A 22 14.343 -4.588 -4.465 1.00 0.87 H new ATOM 342 N ASP A 23 12.742 -4.136 -2.170 1.00 0.69 N ATOM 343 CA ASP A 23 13.018 -4.344 -0.750 1.00 0.75 C ATOM 344 C ASP A 23 11.727 -4.212 0.024 1.00 0.66 C ATOM 345 O ASP A 23 11.693 -4.300 1.250 1.00 0.75 O ATOM 346 CB ASP A 23 14.093 -3.390 -0.214 1.00 0.82 C ATOM 347 CG ASP A 23 13.618 -1.964 -0.032 1.00 1.53 C ATOM 348 OD1 ASP A 23 13.366 -1.550 1.124 1.00 1.85 O ATOM 349 OD2 ASP A 23 13.518 -1.241 -1.042 1.00 2.32 O ATOM 0 H ASP A 23 12.884 -3.183 -2.505 1.00 0.69 H new ATOM 0 HA ASP A 23 13.422 -5.348 -0.620 1.00 0.75 H new ATOM 0 HB2 ASP A 23 14.453 -3.767 0.743 1.00 0.82 H new ATOM 0 HB3 ASP A 23 14.942 -3.395 -0.898 1.00 0.82 H new ATOM 354 N GLY A 24 10.663 -3.995 -0.726 1.00 0.56 N ATOM 355 CA GLY A 24 9.336 -3.958 -0.148 1.00 0.55 C ATOM 356 C GLY A 24 8.965 -2.548 0.191 1.00 0.48 C ATOM 357 O GLY A 24 8.164 -2.282 1.084 1.00 0.55 O ATOM 0 H GLY A 24 10.693 -3.842 -1.734 1.00 0.56 H new ATOM 0 HA2 GLY A 24 8.613 -4.374 -0.849 1.00 0.55 H new ATOM 0 HA3 GLY A 24 9.303 -4.577 0.749 1.00 0.55 H new ATOM 361 N THR A 25 9.585 -1.648 -0.526 1.00 0.40 N ATOM 362 CA THR A 25 9.604 -0.262 -0.172 1.00 0.39 C ATOM 363 C THR A 25 8.920 0.611 -1.219 1.00 0.36 C ATOM 364 O THR A 25 8.776 0.226 -2.379 1.00 0.41 O ATOM 365 CB THR A 25 11.078 0.138 0.013 1.00 0.51 C ATOM 366 OG1 THR A 25 11.420 0.213 1.400 1.00 0.62 O ATOM 367 CG2 THR A 25 11.426 1.420 -0.706 1.00 0.47 C ATOM 0 H THR A 25 10.096 -1.864 -1.382 1.00 0.40 H new ATOM 0 HA THR A 25 9.042 -0.108 0.749 1.00 0.39 H new ATOM 0 HB THR A 25 11.678 -0.649 -0.445 1.00 0.51 H new ATOM 0 HG1 THR A 25 12.180 -0.378 1.582 1.00 0.62 H new ATOM 0 HG21 THR A 25 12.478 1.655 -0.542 1.00 0.47 H new ATOM 0 HG22 THR A 25 11.244 1.299 -1.774 1.00 0.47 H new ATOM 0 HG23 THR A 25 10.808 2.232 -0.322 1.00 0.47 H new ATOM 375 N VAL A 26 8.450 1.761 -0.770 1.00 0.33 N ATOM 376 CA VAL A 26 7.979 2.807 -1.632 1.00 0.37 C ATOM 377 C VAL A 26 8.317 4.151 -1.009 1.00 0.35 C ATOM 378 O VAL A 26 8.206 4.318 0.206 1.00 0.32 O ATOM 379 CB VAL A 26 6.470 2.701 -1.873 1.00 0.42 C ATOM 380 CG1 VAL A 26 6.187 1.742 -3.010 1.00 0.47 C ATOM 381 CG2 VAL A 26 5.769 2.237 -0.620 1.00 0.41 C ATOM 0 H VAL A 26 8.388 1.989 0.222 1.00 0.33 H new ATOM 0 HA VAL A 26 8.471 2.709 -2.599 1.00 0.37 H new ATOM 0 HB VAL A 26 6.092 3.688 -2.141 1.00 0.42 H new ATOM 0 HG11 VAL A 26 5.111 1.676 -3.171 1.00 0.47 H new ATOM 0 HG12 VAL A 26 6.668 2.103 -3.919 1.00 0.47 H new ATOM 0 HG13 VAL A 26 6.578 0.756 -2.760 1.00 0.47 H new ATOM 0 HG21 VAL A 26 4.698 2.167 -0.807 1.00 0.41 H new ATOM 0 HG22 VAL A 26 6.152 1.258 -0.330 1.00 0.41 H new ATOM 0 HG23 VAL A 26 5.951 2.950 0.184 1.00 0.41 H new ATOM 391 N LEU A 27 8.763 5.094 -1.826 1.00 0.42 N ATOM 392 CA LEU A 27 9.095 6.427 -1.347 1.00 0.45 C ATOM 393 C LEU A 27 7.847 7.084 -0.829 1.00 0.43 C ATOM 394 O LEU A 27 6.973 7.430 -1.605 1.00 0.48 O ATOM 395 CB LEU A 27 9.620 7.302 -2.475 1.00 0.56 C ATOM 396 CG LEU A 27 10.816 6.803 -3.280 1.00 1.25 C ATOM 397 CD1 LEU A 27 10.446 5.632 -4.180 1.00 1.94 C ATOM 398 CD2 LEU A 27 11.310 7.959 -4.105 1.00 1.67 C ATOM 0 H LEU A 27 8.904 4.959 -2.827 1.00 0.42 H new ATOM 0 HA LEU A 27 9.856 6.324 -0.573 1.00 0.45 H new ATOM 0 HB2 LEU A 27 8.799 7.475 -3.171 1.00 0.56 H new ATOM 0 HB3 LEU A 27 9.886 8.269 -2.049 1.00 0.56 H new ATOM 0 HG LEU A 27 11.589 6.441 -2.602 1.00 1.25 H new ATOM 0 HD11 LEU A 27 11.326 5.308 -4.735 1.00 1.94 H new ATOM 0 HD12 LEU A 27 10.077 4.807 -3.571 1.00 1.94 H new ATOM 0 HD13 LEU A 27 9.670 5.942 -4.879 1.00 1.94 H new ATOM 0 HD21 LEU A 27 12.168 7.643 -4.698 1.00 1.67 H new ATOM 0 HD22 LEU A 27 10.515 8.298 -4.770 1.00 1.67 H new ATOM 0 HD23 LEU A 27 11.605 8.776 -3.447 1.00 1.67 H new ATOM 410 N LEU A 28 7.789 7.298 0.469 1.00 0.45 N ATOM 411 CA LEU A 28 6.609 7.812 1.096 1.00 0.49 C ATOM 412 C LEU A 28 6.343 9.215 0.584 1.00 0.46 C ATOM 413 O LEU A 28 5.268 9.504 0.097 1.00 0.46 O ATOM 414 CB LEU A 28 6.851 7.779 2.598 1.00 0.63 C ATOM 415 CG LEU A 28 6.609 9.075 3.354 1.00 0.67 C ATOM 416 CD1 LEU A 28 5.123 9.386 3.465 1.00 0.83 C ATOM 417 CD2 LEU A 28 7.243 9.014 4.732 1.00 0.97 C ATOM 0 H LEU A 28 8.562 7.118 1.110 1.00 0.45 H new ATOM 0 HA LEU A 28 5.726 7.217 0.865 1.00 0.49 H new ATOM 0 HB2 LEU A 28 6.212 7.008 3.029 1.00 0.63 H new ATOM 0 HB3 LEU A 28 7.882 7.471 2.770 1.00 0.63 H new ATOM 0 HG LEU A 28 7.076 9.881 2.788 1.00 0.67 H new ATOM 0 HD11 LEU A 28 4.986 10.319 4.011 1.00 0.83 H new ATOM 0 HD12 LEU A 28 4.696 9.484 2.467 1.00 0.83 H new ATOM 0 HD13 LEU A 28 4.621 8.578 3.997 1.00 0.83 H new ATOM 0 HD21 LEU A 28 7.060 9.950 5.259 1.00 0.97 H new ATOM 0 HD22 LEU A 28 6.808 8.189 5.296 1.00 0.97 H new ATOM 0 HD23 LEU A 28 8.317 8.859 4.632 1.00 0.97 H new ATOM 429 N SER A 29 7.374 10.040 0.623 1.00 0.49 N ATOM 430 CA SER A 29 7.284 11.439 0.246 1.00 0.58 C ATOM 431 C SER A 29 7.090 11.592 -1.254 1.00 0.58 C ATOM 432 O SER A 29 6.294 12.422 -1.718 1.00 0.61 O ATOM 433 CB SER A 29 8.551 12.157 0.703 1.00 0.72 C ATOM 434 OG SER A 29 9.702 11.381 0.409 1.00 1.43 O ATOM 0 H SER A 29 8.307 9.754 0.920 1.00 0.49 H new ATOM 0 HA SER A 29 6.416 11.885 0.732 1.00 0.58 H new ATOM 0 HB2 SER A 29 8.624 13.126 0.209 1.00 0.72 H new ATOM 0 HB3 SER A 29 8.500 12.349 1.775 1.00 0.72 H new ATOM 0 HG SER A 29 10.504 11.859 0.708 1.00 1.43 H new ATOM 440 N THR A 30 7.793 10.767 -2.016 1.00 0.60 N ATOM 441 CA THR A 30 7.672 10.794 -3.445 1.00 0.68 C ATOM 442 C THR A 30 6.288 10.292 -3.840 1.00 0.65 C ATOM 443 O THR A 30 5.682 10.773 -4.801 1.00 0.74 O ATOM 444 CB THR A 30 8.808 9.993 -4.066 1.00 0.79 C ATOM 445 OG1 THR A 30 10.018 10.758 -4.015 1.00 1.42 O ATOM 446 CG2 THR A 30 8.491 9.596 -5.475 1.00 0.94 C ATOM 0 H THR A 30 8.450 10.074 -1.657 1.00 0.60 H new ATOM 0 HA THR A 30 7.762 11.811 -3.828 1.00 0.68 H new ATOM 0 HB THR A 30 8.939 9.075 -3.492 1.00 0.79 H new ATOM 0 HG1 THR A 30 10.591 10.515 -4.772 1.00 1.42 H new ATOM 0 HG21 THR A 30 9.323 9.026 -5.888 1.00 0.94 H new ATOM 0 HG22 THR A 30 7.590 8.983 -5.486 1.00 0.94 H new ATOM 0 HG23 THR A 30 8.329 10.490 -6.077 1.00 0.94 H new ATOM 454 N VAL A 31 5.778 9.362 -3.047 1.00 0.56 N ATOM 455 CA VAL A 31 4.399 8.936 -3.153 1.00 0.58 C ATOM 456 C VAL A 31 3.456 10.126 -2.951 1.00 0.56 C ATOM 457 O VAL A 31 2.649 10.415 -3.810 1.00 0.67 O ATOM 458 CB VAL A 31 4.100 7.788 -2.149 1.00 0.55 C ATOM 459 CG1 VAL A 31 2.649 7.757 -1.708 1.00 0.65 C ATOM 460 CG2 VAL A 31 4.462 6.459 -2.786 1.00 0.57 C ATOM 0 H VAL A 31 6.308 8.886 -2.317 1.00 0.56 H new ATOM 0 HA VAL A 31 4.228 8.544 -4.156 1.00 0.58 H new ATOM 0 HB VAL A 31 4.703 7.969 -1.259 1.00 0.55 H new ATOM 0 HG11 VAL A 31 2.499 6.935 -1.008 1.00 0.65 H new ATOM 0 HG12 VAL A 31 2.396 8.699 -1.221 1.00 0.65 H new ATOM 0 HG13 VAL A 31 2.007 7.614 -2.578 1.00 0.65 H new ATOM 0 HG21 VAL A 31 4.254 5.651 -2.085 1.00 0.57 H new ATOM 0 HG22 VAL A 31 3.871 6.316 -3.691 1.00 0.57 H new ATOM 0 HG23 VAL A 31 5.522 6.454 -3.041 1.00 0.57 H new ATOM 470 N THR A 32 3.606 10.859 -1.854 1.00 0.49 N ATOM 471 CA THR A 32 2.684 11.959 -1.529 1.00 0.52 C ATOM 472 C THR A 32 2.683 13.075 -2.570 1.00 0.64 C ATOM 473 O THR A 32 1.818 13.950 -2.514 1.00 0.72 O ATOM 474 CB THR A 32 2.850 12.543 -0.100 1.00 0.48 C ATOM 475 OG1 THR A 32 3.079 13.961 -0.125 1.00 0.67 O ATOM 476 CG2 THR A 32 3.979 11.875 0.620 1.00 0.52 C ATOM 0 H THR A 32 4.352 10.718 -1.172 1.00 0.49 H new ATOM 0 HA THR A 32 1.706 11.479 -1.552 1.00 0.52 H new ATOM 0 HB THR A 32 1.916 12.353 0.429 1.00 0.48 H new ATOM 0 HG1 THR A 32 3.177 14.293 0.792 1.00 0.67 H new ATOM 0 HG21 THR A 32 4.076 12.301 1.619 1.00 0.52 H new ATOM 0 HG22 THR A 32 3.779 10.806 0.699 1.00 0.52 H new ATOM 0 HG23 THR A 32 4.906 12.031 0.068 1.00 0.52 H new ATOM 484 N ALA A 33 3.710 13.115 -3.430 1.00 0.69 N ATOM 485 CA ALA A 33 3.749 14.021 -4.605 1.00 0.82 C ATOM 486 C ALA A 33 2.526 13.915 -5.528 1.00 0.88 C ATOM 487 O ALA A 33 2.640 14.094 -6.741 1.00 0.93 O ATOM 488 CB ALA A 33 5.006 13.757 -5.403 1.00 0.89 C ATOM 0 H ALA A 33 4.538 12.526 -3.339 1.00 0.69 H new ATOM 0 HA ALA A 33 3.739 15.035 -4.205 1.00 0.82 H new ATOM 0 HB1 ALA A 33 5.035 14.422 -6.266 1.00 0.89 H new ATOM 0 HB2 ALA A 33 5.879 13.937 -4.776 1.00 0.89 H new ATOM 0 HB3 ALA A 33 5.011 12.721 -5.743 1.00 0.89 H new ATOM 494 N GLN A 34 1.371 13.661 -4.941 1.00 0.92 N ATOM 495 CA GLN A 34 0.139 13.400 -5.656 1.00 0.98 C ATOM 496 C GLN A 34 -0.922 12.969 -4.677 1.00 0.91 C ATOM 497 O GLN A 34 -0.773 13.150 -3.469 1.00 0.81 O ATOM 498 CB GLN A 34 0.345 12.277 -6.645 1.00 1.04 C ATOM 499 CG GLN A 34 0.962 11.046 -6.040 1.00 0.94 C ATOM 500 CD GLN A 34 2.189 10.583 -6.809 1.00 0.96 C ATOM 501 OE1 GLN A 34 3.358 11.132 -6.477 1.00 1.05 O flip ATOM 502 NE2 GLN A 34 2.085 9.761 -7.719 1.00 0.89 N flip ATOM 0 H GLN A 34 1.263 13.630 -3.927 1.00 0.92 H new ATOM 0 HA GLN A 34 -0.163 14.308 -6.178 1.00 0.98 H new ATOM 0 HB2 GLN A 34 -0.616 12.012 -7.086 1.00 1.04 H new ATOM 0 HB3 GLN A 34 0.981 12.631 -7.456 1.00 1.04 H new ATOM 0 HG2 GLN A 34 1.239 11.251 -5.006 1.00 0.94 H new ATOM 0 HG3 GLN A 34 0.224 10.244 -6.019 1.00 0.94 H new ATOM 0 HE21 GLN A 34 1.174 9.362 -7.944 1.00 0.89 H new ATOM 0 HE22 GLN A 34 2.910 9.478 -8.248 1.00 0.89 H new ATOM 511 N PHE A 35 -1.991 12.392 -5.195 1.00 0.98 N ATOM 512 CA PHE A 35 -2.905 11.659 -4.359 1.00 0.94 C ATOM 513 C PHE A 35 -2.768 10.170 -4.657 1.00 0.94 C ATOM 514 O PHE A 35 -3.422 9.634 -5.551 1.00 1.07 O ATOM 515 CB PHE A 35 -4.315 12.129 -4.661 1.00 1.08 C ATOM 516 CG PHE A 35 -4.763 13.310 -3.839 1.00 1.12 C ATOM 517 CD1 PHE A 35 -3.839 14.135 -3.213 1.00 1.15 C ATOM 518 CD2 PHE A 35 -6.112 13.592 -3.692 1.00 1.39 C ATOM 519 CE1 PHE A 35 -4.251 15.215 -2.458 1.00 1.25 C ATOM 520 CE2 PHE A 35 -6.529 14.672 -2.939 1.00 1.50 C ATOM 521 CZ PHE A 35 -5.599 15.484 -2.319 1.00 1.33 C ATOM 0 H PHE A 35 -2.241 12.420 -6.184 1.00 0.98 H new ATOM 0 HA PHE A 35 -2.684 11.829 -3.305 1.00 0.94 H new ATOM 0 HB2 PHE A 35 -4.380 12.390 -5.717 1.00 1.08 H new ATOM 0 HB3 PHE A 35 -5.005 11.302 -4.494 1.00 1.08 H new ATOM 0 HD1 PHE A 35 -2.784 13.929 -3.318 1.00 1.15 H new ATOM 0 HD2 PHE A 35 -6.845 12.960 -4.172 1.00 1.39 H new ATOM 0 HE1 PHE A 35 -3.521 15.849 -1.977 1.00 1.25 H new ATOM 0 HE2 PHE A 35 -7.583 14.882 -2.835 1.00 1.50 H new ATOM 0 HZ PHE A 35 -5.925 16.327 -1.727 1.00 1.33 H new ATOM 531 N PRO A 36 -1.896 9.497 -3.899 1.00 0.82 N ATOM 532 CA PRO A 36 -1.677 8.060 -3.962 1.00 0.85 C ATOM 533 C PRO A 36 -1.907 7.323 -2.635 1.00 0.77 C ATOM 534 O PRO A 36 -1.599 6.141 -2.517 1.00 0.83 O ATOM 535 CB PRO A 36 -0.191 8.079 -4.210 1.00 0.82 C ATOM 536 CG PRO A 36 0.270 9.120 -3.232 1.00 0.67 C ATOM 537 CD PRO A 36 -0.869 10.096 -3.064 1.00 0.69 C ATOM 0 HA PRO A 36 -2.334 7.561 -4.674 1.00 0.85 H new ATOM 0 HB2 PRO A 36 0.268 7.108 -4.021 1.00 0.82 H new ATOM 0 HB3 PRO A 36 0.049 8.350 -5.238 1.00 0.82 H new ATOM 0 HG2 PRO A 36 0.532 8.664 -2.277 1.00 0.67 H new ATOM 0 HG3 PRO A 36 1.162 9.627 -3.599 1.00 0.67 H new ATOM 0 HD2 PRO A 36 -1.185 10.181 -2.024 1.00 0.69 H new ATOM 0 HD3 PRO A 36 -0.602 11.098 -3.399 1.00 0.69 H new ATOM 545 N GLY A 37 -2.431 8.028 -1.643 1.00 0.67 N ATOM 546 CA GLY A 37 -2.359 7.552 -0.271 1.00 0.60 C ATOM 547 C GLY A 37 -1.380 8.387 0.518 1.00 0.48 C ATOM 548 O GLY A 37 -1.433 8.449 1.734 1.00 0.51 O ATOM 0 H GLY A 37 -2.906 8.923 -1.761 1.00 0.67 H new ATOM 0 HA2 GLY A 37 -3.345 7.601 0.191 1.00 0.60 H new ATOM 0 HA3 GLY A 37 -2.051 6.506 -0.256 1.00 0.60 H new ATOM 552 N ALA A 38 -0.495 9.039 -0.218 1.00 0.45 N ATOM 553 CA ALA A 38 0.413 10.056 0.301 1.00 0.40 C ATOM 554 C ALA A 38 1.327 9.553 1.419 1.00 0.35 C ATOM 555 O ALA A 38 2.476 9.203 1.175 1.00 0.43 O ATOM 556 CB ALA A 38 -0.379 11.258 0.763 1.00 0.41 C ATOM 0 H ALA A 38 -0.383 8.874 -1.218 1.00 0.45 H new ATOM 0 HA ALA A 38 1.074 10.334 -0.520 1.00 0.40 H new ATOM 0 HB1 ALA A 38 0.302 12.016 1.150 1.00 0.41 H new ATOM 0 HB2 ALA A 38 -0.940 11.669 -0.077 1.00 0.41 H new ATOM 0 HB3 ALA A 38 -1.072 10.957 1.549 1.00 0.41 H new ATOM 562 N SER A 39 0.814 9.506 2.636 1.00 0.32 N ATOM 563 CA SER A 39 1.649 9.282 3.802 1.00 0.34 C ATOM 564 C SER A 39 1.063 8.189 4.671 1.00 0.32 C ATOM 565 O SER A 39 1.668 7.752 5.653 1.00 0.48 O ATOM 566 CB SER A 39 1.776 10.582 4.587 1.00 0.41 C ATOM 567 OG SER A 39 2.493 11.551 3.837 1.00 1.11 O ATOM 0 H SER A 39 -0.178 9.620 2.842 1.00 0.32 H new ATOM 0 HA SER A 39 2.639 8.960 3.480 1.00 0.34 H new ATOM 0 HB2 SER A 39 0.785 10.964 4.831 1.00 0.41 H new ATOM 0 HB3 SER A 39 2.287 10.394 5.531 1.00 0.41 H new ATOM 0 HG SER A 39 2.563 12.380 4.356 1.00 1.11 H new ATOM 573 N GLY A 40 -0.111 7.737 4.285 1.00 0.36 N ATOM 574 CA GLY A 40 -0.813 6.760 5.062 1.00 0.35 C ATOM 575 C GLY A 40 -1.314 5.635 4.219 1.00 0.32 C ATOM 576 O GLY A 40 -1.539 5.799 3.021 1.00 0.39 O ATOM 0 H GLY A 40 -0.592 8.035 3.437 1.00 0.36 H new ATOM 0 HA2 GLY A 40 -0.152 6.368 5.835 1.00 0.35 H new ATOM 0 HA3 GLY A 40 -1.652 7.235 5.570 1.00 0.35 H new ATOM 580 N LEU A 41 -1.508 4.492 4.833 1.00 0.28 N ATOM 581 CA LEU A 41 -2.096 3.393 4.124 1.00 0.26 C ATOM 582 C LEU A 41 -3.207 2.750 4.923 1.00 0.25 C ATOM 583 O LEU A 41 -3.264 2.855 6.146 1.00 0.28 O ATOM 584 CB LEU A 41 -1.059 2.320 3.773 1.00 0.29 C ATOM 585 CG LEU A 41 -0.829 2.093 2.279 1.00 0.35 C ATOM 586 CD1 LEU A 41 -2.135 1.797 1.577 1.00 0.56 C ATOM 587 CD2 LEU A 41 -0.161 3.302 1.661 1.00 0.45 C ATOM 0 H LEU A 41 -1.270 4.305 5.807 1.00 0.28 H new ATOM 0 HA LEU A 41 -2.504 3.809 3.203 1.00 0.26 H new ATOM 0 HB2 LEU A 41 -0.109 2.593 4.232 1.00 0.29 H new ATOM 0 HB3 LEU A 41 -1.371 1.377 4.223 1.00 0.29 H new ATOM 0 HG LEU A 41 -0.172 1.231 2.159 1.00 0.35 H new ATOM 0 HD11 LEU A 41 -1.949 1.639 0.515 1.00 0.56 H new ATOM 0 HD12 LEU A 41 -2.583 0.900 2.005 1.00 0.56 H new ATOM 0 HD13 LEU A 41 -2.816 2.639 1.705 1.00 0.56 H new ATOM 0 HD21 LEU A 41 -0.003 3.126 0.597 1.00 0.45 H new ATOM 0 HD22 LEU A 41 -0.797 4.177 1.794 1.00 0.45 H new ATOM 0 HD23 LEU A 41 0.800 3.475 2.146 1.00 0.45 H new ATOM 599 N ARG A 42 -4.104 2.133 4.194 1.00 0.23 N ATOM 600 CA ARG A 42 -5.017 1.140 4.724 1.00 0.21 C ATOM 601 C ARG A 42 -5.113 0.076 3.674 1.00 0.21 C ATOM 602 O ARG A 42 -4.844 0.376 2.531 1.00 0.27 O ATOM 603 CB ARG A 42 -6.385 1.709 4.966 1.00 0.24 C ATOM 604 CG ARG A 42 -6.361 2.961 5.782 1.00 0.32 C ATOM 605 CD ARG A 42 -7.758 3.490 5.894 1.00 0.39 C ATOM 606 NE ARG A 42 -7.848 4.649 6.782 1.00 0.99 N ATOM 607 CZ ARG A 42 -8.979 5.310 7.043 1.00 1.25 C ATOM 608 NH1 ARG A 42 -10.125 4.931 6.484 1.00 1.20 N ATOM 609 NH2 ARG A 42 -8.961 6.350 7.870 1.00 1.94 N ATOM 0 H ARG A 42 -4.225 2.307 3.196 1.00 0.23 H new ATOM 0 HA ARG A 42 -4.652 0.766 5.681 1.00 0.21 H new ATOM 0 HB2 ARG A 42 -6.861 1.916 4.008 1.00 0.24 H new ATOM 0 HB3 ARG A 42 -6.998 0.964 5.472 1.00 0.24 H new ATOM 0 HG2 ARG A 42 -5.953 2.758 6.772 1.00 0.32 H new ATOM 0 HG3 ARG A 42 -5.713 3.703 5.316 1.00 0.32 H new ATOM 0 HD2 ARG A 42 -8.119 3.766 4.903 1.00 0.39 H new ATOM 0 HD3 ARG A 42 -8.413 2.701 6.264 1.00 0.39 H new ATOM 0 HE ARG A 42 -6.992 4.973 7.231 1.00 0.99 H new ATOM 0 HH11 ARG A 42 -10.144 4.131 5.852 1.00 1.20 H new ATOM 0 HH12 ARG A 42 -10.985 5.440 6.688 1.00 1.20 H new ATOM 0 HH21 ARG A 42 -8.085 6.642 8.304 1.00 1.94 H new ATOM 0 HH22 ARG A 42 -9.823 6.857 8.071 1.00 1.94 H new ATOM 623 N TYR A 43 -5.379 -1.160 4.012 1.00 0.22 N ATOM 624 CA TYR A 43 -5.716 -2.101 2.966 1.00 0.25 C ATOM 625 C TYR A 43 -6.495 -3.278 3.475 1.00 0.33 C ATOM 626 O TYR A 43 -6.528 -3.538 4.693 1.00 0.41 O ATOM 627 CB TYR A 43 -4.474 -2.564 2.233 1.00 0.26 C ATOM 628 CG TYR A 43 -3.554 -3.454 3.031 1.00 0.39 C ATOM 629 CD1 TYR A 43 -2.646 -2.915 3.923 1.00 0.70 C ATOM 630 CD2 TYR A 43 -3.600 -4.835 2.894 1.00 0.98 C ATOM 631 CE1 TYR A 43 -1.802 -3.722 4.654 1.00 0.77 C ATOM 632 CE2 TYR A 43 -2.759 -5.651 3.622 1.00 1.14 C ATOM 633 CZ TYR A 43 -1.862 -5.091 4.501 1.00 0.76 C ATOM 634 OH TYR A 43 -1.027 -5.902 5.232 1.00 0.97 O ATOM 0 H TYR A 43 -5.371 -1.531 4.962 1.00 0.22 H new ATOM 0 HA TYR A 43 -6.361 -1.569 2.267 1.00 0.25 H new ATOM 0 HB2 TYR A 43 -4.780 -3.098 1.333 1.00 0.26 H new ATOM 0 HB3 TYR A 43 -3.914 -1.687 1.909 1.00 0.26 H new ATOM 0 HD1 TYR A 43 -2.597 -1.843 4.049 1.00 0.70 H new ATOM 0 HD2 TYR A 43 -4.306 -5.277 2.206 1.00 0.98 H new ATOM 0 HE1 TYR A 43 -1.096 -3.284 5.344 1.00 0.77 H new ATOM 0 HE2 TYR A 43 -2.805 -6.723 3.502 1.00 1.14 H new ATOM 0 HH TYR A 43 -0.159 -5.969 4.781 1.00 0.97 H new ATOM 644 N ARG A 44 -7.085 -3.989 2.513 1.00 0.35 N ATOM 645 CA ARG A 44 -7.793 -5.219 2.770 1.00 0.43 C ATOM 646 C ARG A 44 -7.018 -6.385 2.179 1.00 0.47 C ATOM 647 O ARG A 44 -6.331 -6.258 1.145 1.00 0.50 O ATOM 648 CB ARG A 44 -9.219 -5.189 2.222 1.00 0.57 C ATOM 649 CG ARG A 44 -10.147 -4.259 2.990 1.00 1.17 C ATOM 650 CD ARG A 44 -11.608 -4.627 2.775 1.00 1.33 C ATOM 651 NE ARG A 44 -11.966 -4.666 1.360 1.00 1.56 N ATOM 652 CZ ARG A 44 -13.044 -5.281 0.880 1.00 1.98 C ATOM 653 NH1 ARG A 44 -13.897 -5.887 1.699 1.00 2.27 N ATOM 654 NH2 ARG A 44 -13.275 -5.287 -0.424 1.00 2.72 N ATOM 0 H ARG A 44 -7.078 -3.715 1.530 1.00 0.35 H new ATOM 0 HA ARG A 44 -7.872 -5.342 3.850 1.00 0.43 H new ATOM 0 HB2 ARG A 44 -9.191 -4.880 1.177 1.00 0.57 H new ATOM 0 HB3 ARG A 44 -9.629 -6.198 2.245 1.00 0.57 H new ATOM 0 HG2 ARG A 44 -9.912 -4.305 4.053 1.00 1.17 H new ATOM 0 HG3 ARG A 44 -9.979 -3.230 2.671 1.00 1.17 H new ATOM 0 HD2 ARG A 44 -11.805 -5.600 3.225 1.00 1.33 H new ATOM 0 HD3 ARG A 44 -12.242 -3.904 3.288 1.00 1.33 H new ATOM 0 HE ARG A 44 -11.351 -4.192 0.698 1.00 1.56 H new ATOM 0 HH11 ARG A 44 -13.728 -5.883 2.705 1.00 2.27 H new ATOM 0 HH12 ARG A 44 -14.721 -6.356 1.322 1.00 2.27 H new ATOM 0 HH21 ARG A 44 -12.627 -4.821 -1.059 1.00 2.72 H new ATOM 0 HH22 ARG A 44 -14.101 -5.758 -0.793 1.00 2.72 H new ATOM 668 N ASN A 45 -7.182 -7.526 2.825 1.00 0.55 N ATOM 669 CA ASN A 45 -6.282 -8.650 2.670 1.00 0.90 C ATOM 670 C ASN A 45 -7.028 -9.968 2.784 1.00 1.23 C ATOM 671 O ASN A 45 -7.520 -10.265 3.853 1.00 1.89 O ATOM 672 CB ASN A 45 -5.269 -8.572 3.800 1.00 1.76 C ATOM 673 CG ASN A 45 -4.185 -9.630 3.711 1.00 2.34 C ATOM 674 OD1 ASN A 45 -4.383 -10.779 4.089 1.00 3.04 O ATOM 675 ND2 ASN A 45 -3.015 -9.239 3.233 1.00 2.60 N ATOM 0 H ASN A 45 -7.949 -7.698 3.475 1.00 0.55 H new ATOM 0 HA ASN A 45 -5.809 -8.607 1.689 1.00 0.90 H new ATOM 0 HB2 ASN A 45 -4.805 -7.586 3.795 1.00 1.76 H new ATOM 0 HB3 ASN A 45 -5.789 -8.675 4.752 1.00 1.76 H new ATOM 0 HD21 ASN A 45 -2.242 -9.902 3.170 1.00 2.60 H new ATOM 0 HD22 ASN A 45 -2.886 -8.275 2.927 1.00 2.60 H new ATOM 682 N PRO A 46 -7.054 -10.773 1.700 1.00 1.76 N ATOM 683 CA PRO A 46 -7.840 -12.022 1.545 1.00 2.54 C ATOM 684 C PRO A 46 -8.233 -12.806 2.822 1.00 2.96 C ATOM 685 O PRO A 46 -9.252 -13.499 2.817 1.00 3.62 O ATOM 686 CB PRO A 46 -6.902 -12.855 0.683 1.00 3.25 C ATOM 687 CG PRO A 46 -6.273 -11.866 -0.242 1.00 3.16 C ATOM 688 CD PRO A 46 -6.271 -10.531 0.471 1.00 2.27 C ATOM 0 HA PRO A 46 -8.826 -11.788 1.144 1.00 2.54 H new ATOM 0 HB2 PRO A 46 -6.153 -13.365 1.289 1.00 3.25 H new ATOM 0 HB3 PRO A 46 -7.445 -13.624 0.133 1.00 3.25 H new ATOM 0 HG2 PRO A 46 -5.257 -12.168 -0.497 1.00 3.16 H new ATOM 0 HG3 PRO A 46 -6.831 -11.803 -1.176 1.00 3.16 H new ATOM 0 HD2 PRO A 46 -5.257 -10.205 0.703 1.00 2.27 H new ATOM 0 HD3 PRO A 46 -6.724 -9.752 -0.142 1.00 2.27 H new ATOM 696 N VAL A 47 -7.464 -12.706 3.900 1.00 2.80 N ATOM 697 CA VAL A 47 -7.781 -13.446 5.113 1.00 3.37 C ATOM 698 C VAL A 47 -8.799 -12.698 5.951 1.00 3.08 C ATOM 699 O VAL A 47 -10.003 -12.939 5.852 1.00 3.41 O ATOM 700 CB VAL A 47 -6.526 -13.760 5.955 1.00 3.84 C ATOM 701 CG1 VAL A 47 -5.642 -12.537 6.175 1.00 3.33 C ATOM 702 CG2 VAL A 47 -6.921 -14.396 7.278 1.00 4.42 C ATOM 0 H VAL A 47 -6.626 -12.127 3.958 1.00 2.80 H new ATOM 0 HA VAL A 47 -8.209 -14.397 4.797 1.00 3.37 H new ATOM 0 HB VAL A 47 -5.928 -14.472 5.386 1.00 3.84 H new ATOM 0 HG11 VAL A 47 -4.775 -12.818 6.773 1.00 3.33 H new ATOM 0 HG12 VAL A 47 -5.309 -12.151 5.212 1.00 3.33 H new ATOM 0 HG13 VAL A 47 -6.210 -11.767 6.698 1.00 3.33 H new ATOM 0 HG21 VAL A 47 -6.025 -14.611 7.860 1.00 4.42 H new ATOM 0 HG22 VAL A 47 -7.559 -13.710 7.835 1.00 4.42 H new ATOM 0 HG23 VAL A 47 -7.462 -15.323 7.089 1.00 4.42 H new ATOM 712 N SER A 48 -8.319 -11.782 6.757 1.00 2.74 N ATOM 713 CA SER A 48 -9.177 -11.049 7.632 1.00 2.75 C ATOM 714 C SER A 48 -9.340 -9.619 7.131 1.00 1.96 C ATOM 715 O SER A 48 -10.174 -8.863 7.632 1.00 2.33 O ATOM 716 CB SER A 48 -8.615 -11.077 9.054 1.00 3.21 C ATOM 717 OG SER A 48 -9.524 -10.513 9.985 1.00 3.32 O ATOM 0 H SER A 48 -7.332 -11.531 6.819 1.00 2.74 H new ATOM 0 HA SER A 48 -10.163 -11.514 7.645 1.00 2.75 H new ATOM 0 HB2 SER A 48 -8.393 -12.106 9.338 1.00 3.21 H new ATOM 0 HB3 SER A 48 -7.674 -10.528 9.085 1.00 3.21 H new ATOM 0 HG SER A 48 -10.068 -9.831 9.539 1.00 3.32 H new ATOM 723 N GLN A 49 -8.529 -9.275 6.119 1.00 1.21 N ATOM 724 CA GLN A 49 -8.580 -7.985 5.442 1.00 1.14 C ATOM 725 C GLN A 49 -8.555 -6.797 6.382 1.00 1.20 C ATOM 726 O GLN A 49 -9.102 -5.742 6.062 1.00 1.90 O ATOM 727 CB GLN A 49 -9.812 -7.903 4.618 1.00 1.97 C ATOM 728 CG GLN A 49 -9.997 -9.095 3.732 1.00 2.63 C ATOM 729 CD GLN A 49 -10.762 -8.788 2.490 1.00 3.38 C ATOM 730 OE1 GLN A 49 -10.016 -8.483 1.458 1.00 4.20 O flip ATOM 731 NE2 GLN A 49 -11.990 -8.843 2.451 1.00 3.27 N flip ATOM 0 H GLN A 49 -7.812 -9.899 5.748 1.00 1.21 H new ATOM 0 HA GLN A 49 -7.680 -7.932 4.829 1.00 1.14 H new ATOM 0 HB2 GLN A 49 -10.677 -7.806 5.274 1.00 1.97 H new ATOM 0 HB3 GLN A 49 -9.774 -7.003 4.005 1.00 1.97 H new ATOM 0 HG2 GLN A 49 -9.019 -9.493 3.460 1.00 2.63 H new ATOM 0 HG3 GLN A 49 -10.516 -9.876 4.288 1.00 2.63 H new ATOM 0 HE21 GLN A 49 -12.516 -9.087 3.290 1.00 3.27 H new ATOM 0 HE22 GLN A 49 -12.482 -8.645 1.580 1.00 3.27 H new ATOM 740 N SER A 50 -7.965 -6.991 7.533 1.00 0.86 N ATOM 741 CA SER A 50 -7.812 -5.926 8.513 1.00 0.87 C ATOM 742 C SER A 50 -7.277 -4.660 7.855 1.00 0.98 C ATOM 743 O SER A 50 -6.161 -4.664 7.329 1.00 1.72 O ATOM 744 CB SER A 50 -6.861 -6.367 9.601 1.00 0.91 C ATOM 745 OG SER A 50 -6.962 -7.766 9.834 1.00 1.46 O ATOM 0 H SER A 50 -7.575 -7.887 7.825 1.00 0.86 H new ATOM 0 HA SER A 50 -8.790 -5.711 8.943 1.00 0.87 H new ATOM 0 HB2 SER A 50 -5.839 -6.115 9.319 1.00 0.91 H new ATOM 0 HB3 SER A 50 -7.080 -5.825 10.521 1.00 0.91 H new ATOM 0 HG SER A 50 -6.335 -8.026 10.541 1.00 1.46 H new ATOM 751 N MET A 51 -8.081 -3.593 7.861 1.00 0.51 N ATOM 752 CA MET A 51 -7.661 -2.319 7.282 1.00 0.48 C ATOM 753 C MET A 51 -6.457 -1.777 8.026 1.00 0.44 C ATOM 754 O MET A 51 -6.586 -1.080 9.034 1.00 0.59 O ATOM 755 CB MET A 51 -8.788 -1.271 7.284 1.00 0.57 C ATOM 756 CG MET A 51 -9.730 -1.366 8.470 1.00 1.07 C ATOM 757 SD MET A 51 -11.023 -0.108 8.422 1.00 1.84 S ATOM 758 CE MET A 51 -11.976 -0.545 9.876 1.00 2.35 C ATOM 0 H MET A 51 -9.020 -3.588 8.258 1.00 0.51 H new ATOM 0 HA MET A 51 -7.397 -2.514 6.242 1.00 0.48 H new ATOM 0 HB2 MET A 51 -8.343 -0.276 7.268 1.00 0.57 H new ATOM 0 HB3 MET A 51 -9.367 -1.376 6.366 1.00 0.57 H new ATOM 0 HG2 MET A 51 -10.189 -2.355 8.488 1.00 1.07 H new ATOM 0 HG3 MET A 51 -9.160 -1.262 9.393 1.00 1.07 H new ATOM 0 HE1 MET A 51 -12.814 0.144 9.983 1.00 2.35 H new ATOM 0 HE2 MET A 51 -12.354 -1.562 9.771 1.00 2.35 H new ATOM 0 HE3 MET A 51 -11.341 -0.483 10.760 1.00 2.35 H new ATOM 768 N ARG A 52 -5.285 -2.110 7.529 1.00 0.35 N ATOM 769 CA ARG A 52 -4.056 -1.654 8.146 1.00 0.36 C ATOM 770 C ARG A 52 -3.243 -0.886 7.146 1.00 0.28 C ATOM 771 O ARG A 52 -3.446 -1.002 5.947 1.00 0.30 O ATOM 772 CB ARG A 52 -3.209 -2.809 8.656 1.00 0.48 C ATOM 773 CG ARG A 52 -2.758 -3.731 7.576 1.00 0.75 C ATOM 774 CD ARG A 52 -2.086 -4.922 8.195 1.00 0.70 C ATOM 775 NE ARG A 52 -3.036 -5.948 8.626 1.00 1.42 N ATOM 776 CZ ARG A 52 -3.088 -7.186 8.129 1.00 1.76 C ATOM 777 NH1 ARG A 52 -2.313 -7.543 7.111 1.00 1.81 N ATOM 778 NH2 ARG A 52 -3.936 -8.068 8.642 1.00 2.48 N ATOM 0 H ARG A 52 -5.156 -2.693 6.702 1.00 0.35 H new ATOM 0 HA ARG A 52 -4.336 -1.026 8.992 1.00 0.36 H new ATOM 0 HB2 ARG A 52 -2.336 -2.410 9.172 1.00 0.48 H new ATOM 0 HB3 ARG A 52 -3.782 -3.374 9.391 1.00 0.48 H new ATOM 0 HG2 ARG A 52 -3.609 -4.050 6.974 1.00 0.75 H new ATOM 0 HG3 ARG A 52 -2.069 -3.217 6.906 1.00 0.75 H new ATOM 0 HD2 ARG A 52 -1.391 -5.356 7.476 1.00 0.70 H new ATOM 0 HD3 ARG A 52 -1.496 -4.596 9.052 1.00 0.70 H new ATOM 0 HE ARG A 52 -3.704 -5.701 9.356 1.00 1.42 H new ATOM 0 HH11 ARG A 52 -1.668 -6.868 6.700 1.00 1.81 H new ATOM 0 HH12 ARG A 52 -2.363 -8.492 6.741 1.00 1.81 H new ATOM 0 HH21 ARG A 52 -4.546 -7.800 9.414 1.00 2.48 H new ATOM 0 HH22 ARG A 52 -3.978 -9.015 8.264 1.00 2.48 H new ATOM 792 N GLY A 53 -2.323 -0.115 7.643 1.00 0.32 N ATOM 793 CA GLY A 53 -1.494 0.664 6.775 1.00 0.35 C ATOM 794 C GLY A 53 -0.023 0.317 6.800 1.00 0.32 C ATOM 795 O GLY A 53 0.467 -0.399 7.677 1.00 0.41 O ATOM 0 H GLY A 53 -2.129 -0.009 8.639 1.00 0.32 H new ATOM 0 HA2 GLY A 53 -1.859 0.552 5.754 1.00 0.35 H new ATOM 0 HA3 GLY A 53 -1.607 1.715 7.040 1.00 0.35 H new ATOM 799 N VAL A 54 0.660 0.861 5.809 1.00 0.31 N ATOM 800 CA VAL A 54 2.065 0.601 5.537 1.00 0.31 C ATOM 801 C VAL A 54 2.975 1.490 6.395 1.00 0.28 C ATOM 802 O VAL A 54 2.673 2.662 6.634 1.00 0.29 O ATOM 803 CB VAL A 54 2.373 0.803 4.032 1.00 0.36 C ATOM 804 CG1 VAL A 54 3.844 0.572 3.730 1.00 0.40 C ATOM 805 CG2 VAL A 54 1.521 -0.139 3.196 1.00 0.43 C ATOM 0 H VAL A 54 0.240 1.517 5.150 1.00 0.31 H new ATOM 0 HA VAL A 54 2.268 -0.437 5.800 1.00 0.31 H new ATOM 0 HB VAL A 54 2.134 1.835 3.777 1.00 0.36 H new ATOM 0 HG11 VAL A 54 4.025 0.722 2.666 1.00 0.40 H new ATOM 0 HG12 VAL A 54 4.448 1.275 4.303 1.00 0.40 H new ATOM 0 HG13 VAL A 54 4.116 -0.447 4.004 1.00 0.40 H new ATOM 0 HG21 VAL A 54 1.744 0.010 2.139 1.00 0.43 H new ATOM 0 HG22 VAL A 54 1.741 -1.170 3.472 1.00 0.43 H new ATOM 0 HG23 VAL A 54 0.466 0.067 3.377 1.00 0.43 H new ATOM 815 N ARG A 55 4.081 0.908 6.856 1.00 0.30 N ATOM 816 CA ARG A 55 4.966 1.549 7.826 1.00 0.33 C ATOM 817 C ARG A 55 5.760 2.685 7.214 1.00 0.33 C ATOM 818 O ARG A 55 6.293 2.543 6.132 1.00 0.36 O ATOM 819 CB ARG A 55 5.934 0.547 8.384 1.00 0.42 C ATOM 820 CG ARG A 55 5.238 -0.596 9.066 1.00 0.63 C ATOM 821 CD ARG A 55 5.121 -1.774 8.129 1.00 1.67 C ATOM 822 NE ARG A 55 4.316 -2.852 8.689 1.00 2.30 N ATOM 823 CZ ARG A 55 4.787 -4.070 8.956 1.00 3.38 C ATOM 824 NH1 ARG A 55 6.067 -4.353 8.746 1.00 4.11 N ATOM 825 NH2 ARG A 55 3.975 -5.000 9.449 1.00 3.89 N ATOM 0 H ARG A 55 4.388 -0.021 6.567 1.00 0.30 H new ATOM 0 HA ARG A 55 4.329 1.952 8.613 1.00 0.33 H new ATOM 0 HB2 ARG A 55 6.559 0.161 7.579 1.00 0.42 H new ATOM 0 HB3 ARG A 55 6.597 1.041 9.094 1.00 0.42 H new ATOM 0 HG2 ARG A 55 5.791 -0.887 9.959 1.00 0.63 H new ATOM 0 HG3 ARG A 55 4.246 -0.283 9.393 1.00 0.63 H new ATOM 0 HD2 ARG A 55 4.678 -1.444 7.189 1.00 1.67 H new ATOM 0 HD3 ARG A 55 6.117 -2.151 7.897 1.00 1.67 H new ATOM 0 HE ARG A 55 3.334 -2.663 8.889 1.00 2.30 H new ATOM 0 HH11 ARG A 55 6.694 -3.637 8.379 1.00 4.11 H new ATOM 0 HH12 ARG A 55 6.423 -5.286 8.952 1.00 4.11 H new ATOM 0 HH21 ARG A 55 2.994 -4.781 9.622 1.00 3.89 H new ATOM 0 HH22 ARG A 55 4.333 -5.933 9.654 1.00 3.89 H new ATOM 839 N LEU A 56 5.854 3.805 7.898 1.00 0.37 N ATOM 840 CA LEU A 56 6.729 4.869 7.437 1.00 0.38 C ATOM 841 C LEU A 56 8.055 4.822 8.203 1.00 0.40 C ATOM 842 O LEU A 56 8.083 4.935 9.432 1.00 0.48 O ATOM 843 CB LEU A 56 6.046 6.239 7.557 1.00 0.45 C ATOM 844 CG LEU A 56 5.616 6.661 8.958 1.00 0.58 C ATOM 845 CD1 LEU A 56 6.575 7.700 9.523 1.00 1.48 C ATOM 846 CD2 LEU A 56 4.192 7.193 8.941 1.00 1.53 C ATOM 0 H LEU A 56 5.347 4.004 8.760 1.00 0.37 H new ATOM 0 HA LEU A 56 6.944 4.717 6.379 1.00 0.38 H new ATOM 0 HB2 LEU A 56 6.726 6.996 7.166 1.00 0.45 H new ATOM 0 HB3 LEU A 56 5.165 6.239 6.915 1.00 0.45 H new ATOM 0 HG LEU A 56 5.645 5.785 9.606 1.00 0.58 H new ATOM 0 HD11 LEU A 56 6.251 7.988 10.523 1.00 1.48 H new ATOM 0 HD12 LEU A 56 7.579 7.279 9.574 1.00 1.48 H new ATOM 0 HD13 LEU A 56 6.582 8.578 8.877 1.00 1.48 H new ATOM 0 HD21 LEU A 56 3.902 7.489 9.949 1.00 1.53 H new ATOM 0 HD22 LEU A 56 4.134 8.056 8.278 1.00 1.53 H new ATOM 0 HD23 LEU A 56 3.517 6.415 8.583 1.00 1.53 H new ATOM 858 N VAL A 57 9.149 4.595 7.480 1.00 0.37 N ATOM 859 CA VAL A 57 10.463 4.478 8.089 1.00 0.42 C ATOM 860 C VAL A 57 11.467 5.321 7.318 1.00 0.44 C ATOM 861 O VAL A 57 11.731 5.037 6.168 1.00 0.43 O ATOM 862 CB VAL A 57 10.965 3.019 8.067 1.00 0.44 C ATOM 863 CG1 VAL A 57 12.173 2.863 8.971 1.00 0.53 C ATOM 864 CG2 VAL A 57 9.863 2.047 8.464 1.00 0.49 C ATOM 0 H VAL A 57 9.146 4.488 6.466 1.00 0.37 H new ATOM 0 HA VAL A 57 10.374 4.819 9.121 1.00 0.42 H new ATOM 0 HB VAL A 57 11.262 2.780 7.046 1.00 0.44 H new ATOM 0 HG11 VAL A 57 12.516 1.829 8.945 1.00 0.53 H new ATOM 0 HG12 VAL A 57 12.972 3.519 8.626 1.00 0.53 H new ATOM 0 HG13 VAL A 57 11.900 3.129 9.992 1.00 0.53 H new ATOM 0 HG21 VAL A 57 10.250 1.028 8.438 1.00 0.49 H new ATOM 0 HG22 VAL A 57 9.519 2.279 9.472 1.00 0.49 H new ATOM 0 HG23 VAL A 57 9.030 2.137 7.767 1.00 0.49 H new ATOM 874 N GLU A 58 12.007 6.354 7.949 1.00 0.53 N ATOM 875 CA GLU A 58 13.053 7.192 7.343 1.00 0.60 C ATOM 876 C GLU A 58 12.632 7.740 5.975 1.00 0.54 C ATOM 877 O GLU A 58 13.441 7.795 5.048 1.00 0.60 O ATOM 878 CB GLU A 58 14.349 6.392 7.185 1.00 0.71 C ATOM 879 CG GLU A 58 14.733 5.635 8.435 1.00 0.78 C ATOM 880 CD GLU A 58 16.007 4.837 8.270 1.00 1.12 C ATOM 881 OE1 GLU A 58 17.091 5.367 8.595 1.00 1.51 O ATOM 882 OE2 GLU A 58 15.933 3.673 7.831 1.00 1.50 O ATOM 0 H GLU A 58 11.740 6.641 8.891 1.00 0.53 H new ATOM 0 HA GLU A 58 13.213 8.036 8.014 1.00 0.60 H new ATOM 0 HB2 GLU A 58 14.236 5.688 6.361 1.00 0.71 H new ATOM 0 HB3 GLU A 58 15.158 7.071 6.916 1.00 0.71 H new ATOM 0 HG2 GLU A 58 14.855 6.340 9.258 1.00 0.78 H new ATOM 0 HG3 GLU A 58 13.921 4.962 8.710 1.00 0.78 H new ATOM 889 N GLY A 59 11.371 8.133 5.849 1.00 0.49 N ATOM 890 CA GLY A 59 10.887 8.657 4.584 1.00 0.49 C ATOM 891 C GLY A 59 10.395 7.567 3.650 1.00 0.45 C ATOM 892 O GLY A 59 9.930 7.848 2.542 1.00 0.51 O ATOM 0 H GLY A 59 10.677 8.099 6.595 1.00 0.49 H new ATOM 0 HA2 GLY A 59 10.077 9.361 4.773 1.00 0.49 H new ATOM 0 HA3 GLY A 59 11.687 9.214 4.096 1.00 0.49 H new ATOM 896 N ILE A 60 10.497 6.319 4.090 1.00 0.38 N ATOM 897 CA ILE A 60 10.030 5.191 3.304 1.00 0.35 C ATOM 898 C ILE A 60 8.681 4.710 3.791 1.00 0.31 C ATOM 899 O ILE A 60 8.371 4.819 4.970 1.00 0.32 O ATOM 900 CB ILE A 60 10.937 3.981 3.393 1.00 0.35 C ATOM 901 CG1 ILE A 60 12.377 4.391 3.515 1.00 0.43 C ATOM 902 CG2 ILE A 60 10.734 3.128 2.158 1.00 0.38 C ATOM 903 CD1 ILE A 60 13.260 3.224 3.764 1.00 0.49 C ATOM 0 H ILE A 60 10.901 6.065 4.991 1.00 0.38 H new ATOM 0 HA ILE A 60 9.998 5.568 2.282 1.00 0.35 H new ATOM 0 HB ILE A 60 10.683 3.409 4.285 1.00 0.35 H new ATOM 0 HG12 ILE A 60 12.690 4.896 2.601 1.00 0.43 H new ATOM 0 HG13 ILE A 60 12.484 5.108 4.329 1.00 0.43 H new ATOM 0 HG21 ILE A 60 11.382 2.253 2.210 1.00 0.38 H new ATOM 0 HG22 ILE A 60 9.694 2.807 2.105 1.00 0.38 H new ATOM 0 HG23 ILE A 60 10.980 3.710 1.270 1.00 0.38 H new ATOM 0 HD11 ILE A 60 14.293 3.561 3.846 1.00 0.49 H new ATOM 0 HD12 ILE A 60 12.963 2.734 4.691 1.00 0.49 H new ATOM 0 HD13 ILE A 60 13.173 2.519 2.937 1.00 0.49 H new ATOM 915 N LEU A 61 7.887 4.184 2.893 1.00 0.31 N ATOM 916 CA LEU A 61 6.725 3.414 3.280 1.00 0.31 C ATOM 917 C LEU A 61 7.100 1.940 3.100 1.00 0.31 C ATOM 918 O LEU A 61 7.374 1.509 1.979 1.00 0.35 O ATOM 919 CB LEU A 61 5.527 3.810 2.416 1.00 0.37 C ATOM 920 CG LEU A 61 4.187 3.875 3.143 1.00 0.69 C ATOM 921 CD1 LEU A 61 4.251 4.852 4.309 1.00 0.94 C ATOM 922 CD2 LEU A 61 3.087 4.278 2.175 1.00 1.07 C ATOM 0 H LEU A 61 8.022 4.273 1.886 1.00 0.31 H new ATOM 0 HA LEU A 61 6.437 3.600 4.315 1.00 0.31 H new ATOM 0 HB2 LEU A 61 5.728 4.785 1.972 1.00 0.37 H new ATOM 0 HB3 LEU A 61 5.441 3.098 1.595 1.00 0.37 H new ATOM 0 HG LEU A 61 3.962 2.885 3.541 1.00 0.69 H new ATOM 0 HD11 LEU A 61 3.285 4.882 4.812 1.00 0.94 H new ATOM 0 HD12 LEU A 61 5.017 4.528 5.013 1.00 0.94 H new ATOM 0 HD13 LEU A 61 4.497 5.847 3.937 1.00 0.94 H new ATOM 0 HD21 LEU A 61 2.135 4.321 2.704 1.00 1.07 H new ATOM 0 HD22 LEU A 61 3.313 5.258 1.754 1.00 1.07 H new ATOM 0 HD23 LEU A 61 3.023 3.544 1.372 1.00 1.07 H new ATOM 934 N HIS A 62 7.160 1.173 4.185 1.00 0.33 N ATOM 935 CA HIS A 62 7.798 -0.128 4.131 1.00 0.38 C ATOM 936 C HIS A 62 6.816 -1.265 4.384 1.00 0.40 C ATOM 937 O HIS A 62 5.976 -1.199 5.292 1.00 0.38 O ATOM 938 CB HIS A 62 8.952 -0.180 5.137 1.00 0.48 C ATOM 939 CG HIS A 62 9.969 -1.236 4.835 1.00 0.63 C ATOM 940 ND1 HIS A 62 10.812 -1.172 3.748 1.00 1.41 N ATOM 941 CD2 HIS A 62 10.285 -2.382 5.485 1.00 1.33 C ATOM 942 CE1 HIS A 62 11.599 -2.230 3.740 1.00 1.50 C ATOM 943 NE2 HIS A 62 11.302 -2.980 4.782 1.00 1.43 N ATOM 0 H HIS A 62 6.780 1.429 5.096 1.00 0.33 H new ATOM 0 HA HIS A 62 8.187 -0.265 3.122 1.00 0.38 H new ATOM 0 HB2 HIS A 62 9.446 0.791 5.160 1.00 0.48 H new ATOM 0 HB3 HIS A 62 8.546 -0.354 6.133 1.00 0.48 H new ATOM 0 HD1 HIS A 62 10.826 -0.422 3.056 1.00 1.41 H new ATOM 0 HD2 HIS A 62 9.823 -2.755 6.387 1.00 1.33 H new ATOM 0 HE1 HIS A 62 12.359 -2.446 3.004 1.00 1.50 H new ATOM 952 N ALA A 63 6.924 -2.282 3.546 1.00 0.54 N ATOM 953 CA ALA A 63 6.233 -3.539 3.720 1.00 0.58 C ATOM 954 C ALA A 63 7.231 -4.576 4.233 1.00 0.68 C ATOM 955 O ALA A 63 8.440 -4.355 4.138 1.00 0.83 O ATOM 956 CB ALA A 63 5.627 -3.967 2.396 1.00 0.72 C ATOM 0 H ALA A 63 7.508 -2.252 2.710 1.00 0.54 H new ATOM 0 HA ALA A 63 5.425 -3.439 4.445 1.00 0.58 H new ATOM 0 HB1 ALA A 63 5.105 -4.915 2.524 1.00 0.72 H new ATOM 0 HB2 ALA A 63 4.922 -3.208 2.056 1.00 0.72 H new ATOM 0 HB3 ALA A 63 6.418 -4.086 1.655 1.00 0.72 H new ATOM 962 N PRO A 64 6.767 -5.709 4.792 1.00 0.81 N ATOM 963 CA PRO A 64 7.648 -6.720 5.376 1.00 1.14 C ATOM 964 C PRO A 64 8.608 -7.294 4.343 1.00 1.27 C ATOM 965 O PRO A 64 8.401 -7.120 3.143 1.00 1.16 O ATOM 966 CB PRO A 64 6.687 -7.797 5.897 1.00 1.29 C ATOM 967 CG PRO A 64 5.371 -7.111 5.982 1.00 1.16 C ATOM 968 CD PRO A 64 5.369 -6.151 4.834 1.00 0.81 C ATOM 0 HA PRO A 64 8.283 -6.308 6.160 1.00 1.14 H new ATOM 0 HB2 PRO A 64 6.646 -8.652 5.223 1.00 1.29 H new ATOM 0 HB3 PRO A 64 7.002 -8.173 6.870 1.00 1.29 H new ATOM 0 HG2 PRO A 64 4.548 -7.822 5.905 1.00 1.16 H new ATOM 0 HG3 PRO A 64 5.256 -6.591 6.933 1.00 1.16 H new ATOM 0 HD2 PRO A 64 5.066 -6.631 3.903 1.00 0.81 H new ATOM 0 HD3 PRO A 64 4.685 -5.319 5.001 1.00 0.81 H new ATOM 976 N ASP A 65 9.650 -7.955 4.822 1.00 1.69 N ATOM 977 CA ASP A 65 10.752 -8.449 3.983 1.00 2.00 C ATOM 978 C ASP A 65 10.271 -9.108 2.712 1.00 1.88 C ATOM 979 O ASP A 65 10.783 -8.857 1.617 1.00 2.05 O ATOM 980 CB ASP A 65 11.498 -9.515 4.765 1.00 2.48 C ATOM 981 CG ASP A 65 12.764 -8.991 5.417 1.00 2.81 C ATOM 982 OD1 ASP A 65 12.671 -8.343 6.483 1.00 2.88 O ATOM 983 OD2 ASP A 65 13.864 -9.232 4.873 1.00 3.12 O ATOM 0 H ASP A 65 9.764 -8.170 5.812 1.00 1.69 H new ATOM 0 HA ASP A 65 11.369 -7.590 3.722 1.00 2.00 H new ATOM 0 HB2 ASP A 65 10.841 -9.921 5.534 1.00 2.48 H new ATOM 0 HB3 ASP A 65 11.753 -10.337 4.096 1.00 2.48 H new ATOM 988 N ALA A 66 9.284 -9.943 2.881 1.00 1.72 N ATOM 989 CA ALA A 66 8.750 -10.733 1.809 1.00 1.72 C ATOM 990 C ALA A 66 7.504 -10.086 1.250 1.00 1.60 C ATOM 991 O ALA A 66 7.282 -10.074 0.039 1.00 2.08 O ATOM 992 CB ALA A 66 8.430 -12.083 2.377 1.00 2.14 C ATOM 0 H ALA A 66 8.823 -10.095 3.778 1.00 1.72 H new ATOM 0 HA ALA A 66 9.468 -10.817 0.993 1.00 1.72 H new ATOM 0 HB1 ALA A 66 8.019 -12.720 1.593 1.00 2.14 H new ATOM 0 HB2 ALA A 66 9.339 -12.536 2.773 1.00 2.14 H new ATOM 0 HB3 ALA A 66 7.699 -11.977 3.178 1.00 2.14 H new ATOM 998 N GLY A 67 6.694 -9.533 2.144 1.00 1.28 N ATOM 999 CA GLY A 67 5.448 -8.969 1.742 1.00 1.56 C ATOM 1000 C GLY A 67 4.392 -10.017 1.521 1.00 1.12 C ATOM 1001 O GLY A 67 4.684 -11.157 1.162 1.00 1.42 O ATOM 0 H GLY A 67 6.891 -9.472 3.143 1.00 1.28 H new ATOM 0 HA2 GLY A 67 5.107 -8.267 2.503 1.00 1.56 H new ATOM 0 HA3 GLY A 67 5.589 -8.399 0.824 1.00 1.56 H new ATOM 1005 N TRP A 68 3.170 -9.625 1.777 1.00 0.81 N ATOM 1006 CA TRP A 68 2.014 -10.444 1.535 1.00 0.98 C ATOM 1007 C TRP A 68 1.863 -10.604 0.047 1.00 1.13 C ATOM 1008 O TRP A 68 1.743 -11.710 -0.485 1.00 1.83 O ATOM 1009 CB TRP A 68 0.793 -9.732 2.096 1.00 1.31 C ATOM 1010 CG TRP A 68 1.141 -8.714 3.138 1.00 1.41 C ATOM 1011 CD1 TRP A 68 1.144 -8.897 4.485 1.00 1.54 C ATOM 1012 CD2 TRP A 68 1.559 -7.355 2.917 1.00 1.97 C ATOM 1013 NE1 TRP A 68 1.534 -7.743 5.110 1.00 1.59 N ATOM 1014 CE2 TRP A 68 1.782 -6.781 4.175 1.00 2.00 C ATOM 1015 CE3 TRP A 68 1.760 -6.569 1.779 1.00 2.82 C ATOM 1016 CZ2 TRP A 68 2.194 -5.461 4.335 1.00 2.75 C ATOM 1017 CZ3 TRP A 68 2.169 -5.259 1.935 1.00 3.69 C ATOM 1018 CH2 TRP A 68 2.379 -4.715 3.206 1.00 3.62 C ATOM 0 H TRP A 68 2.948 -8.709 2.167 1.00 0.81 H new ATOM 0 HA TRP A 68 2.118 -11.420 2.009 1.00 0.98 H new ATOM 0 HB2 TRP A 68 0.257 -9.243 1.282 1.00 1.31 H new ATOM 0 HB3 TRP A 68 0.115 -10.469 2.527 1.00 1.31 H new ATOM 0 HD1 TRP A 68 0.878 -9.816 4.987 1.00 1.54 H new ATOM 0 HE1 TRP A 68 1.625 -7.621 6.119 1.00 1.59 H new ATOM 0 HE3 TRP A 68 1.598 -6.979 0.793 1.00 2.82 H new ATOM 0 HZ2 TRP A 68 2.361 -5.042 5.316 1.00 2.75 H new ATOM 0 HZ3 TRP A 68 2.329 -4.645 1.061 1.00 3.69 H new ATOM 0 HH2 TRP A 68 2.693 -3.686 3.297 1.00 3.62 H new ATOM 1029 N GLY A 69 1.859 -9.466 -0.611 1.00 0.79 N ATOM 1030 CA GLY A 69 1.861 -9.437 -2.028 1.00 1.13 C ATOM 1031 C GLY A 69 1.542 -8.071 -2.547 1.00 1.01 C ATOM 1032 O GLY A 69 2.428 -7.261 -2.783 1.00 1.78 O ATOM 0 H GLY A 69 1.854 -8.548 -0.167 1.00 0.79 H new ATOM 0 HA2 GLY A 69 2.837 -9.750 -2.398 1.00 1.13 H new ATOM 0 HA3 GLY A 69 1.132 -10.152 -2.409 1.00 1.13 H new ATOM 1036 N ASN A 70 0.259 -7.801 -2.622 1.00 0.53 N ATOM 1037 CA ASN A 70 -0.256 -6.623 -3.287 1.00 0.40 C ATOM 1038 C ASN A 70 -1.419 -6.083 -2.533 1.00 0.60 C ATOM 1039 O ASN A 70 -1.343 -4.980 -2.001 1.00 1.48 O ATOM 1040 CB ASN A 70 -0.642 -6.916 -4.739 1.00 0.55 C ATOM 1041 CG ASN A 70 -1.190 -8.308 -4.992 1.00 0.70 C ATOM 1042 OD1 ASN A 70 -1.786 -8.941 -4.119 1.00 1.24 O ATOM 1043 ND2 ASN A 70 -1.013 -8.781 -6.213 1.00 0.75 N ATOM 0 H ASN A 70 -0.464 -8.397 -2.220 1.00 0.53 H new ATOM 0 HA ASN A 70 0.535 -5.874 -3.308 1.00 0.40 H new ATOM 0 HB2 ASN A 70 -1.388 -6.186 -5.055 1.00 0.55 H new ATOM 0 HB3 ASN A 70 0.235 -6.768 -5.369 1.00 0.55 H new ATOM 0 HD21 ASN A 70 -1.376 -9.702 -6.461 1.00 0.75 H new ATOM 0 HD22 ASN A 70 -0.514 -8.226 -6.908 1.00 0.75 H new ATOM 1050 N LEU A 71 -2.466 -6.885 -2.433 1.00 0.45 N ATOM 1051 CA LEU A 71 -3.680 -6.495 -1.777 1.00 0.40 C ATOM 1052 C LEU A 71 -4.209 -5.226 -2.333 1.00 0.36 C ATOM 1053 O LEU A 71 -3.601 -4.575 -3.178 1.00 0.43 O ATOM 1054 CB LEU A 71 -3.465 -6.305 -0.291 1.00 0.39 C ATOM 1055 CG LEU A 71 -2.739 -7.442 0.445 1.00 0.50 C ATOM 1056 CD1 LEU A 71 -3.118 -8.803 -0.119 1.00 0.90 C ATOM 1057 CD2 LEU A 71 -1.239 -7.225 0.416 1.00 0.84 C ATOM 0 H LEU A 71 -2.487 -7.832 -2.812 1.00 0.45 H new ATOM 0 HA LEU A 71 -4.396 -7.299 -1.946 1.00 0.40 H new ATOM 0 HB2 LEU A 71 -2.899 -5.386 -0.143 1.00 0.39 H new ATOM 0 HB3 LEU A 71 -4.438 -6.160 0.179 1.00 0.39 H new ATOM 0 HG LEU A 71 -3.060 -7.428 1.487 1.00 0.50 H new ATOM 0 HD11 LEU A 71 -2.586 -9.583 0.425 1.00 0.90 H new ATOM 0 HD12 LEU A 71 -4.192 -8.955 -0.013 1.00 0.90 H new ATOM 0 HD13 LEU A 71 -2.848 -8.848 -1.174 1.00 0.90 H new ATOM 0 HD21 LEU A 71 -0.743 -8.041 0.942 1.00 0.84 H new ATOM 0 HD22 LEU A 71 -0.895 -7.198 -0.618 1.00 0.84 H new ATOM 0 HD23 LEU A 71 -0.999 -6.280 0.903 1.00 0.84 H new ATOM 1069 N VAL A 72 -5.339 -4.877 -1.822 1.00 0.36 N ATOM 1070 CA VAL A 72 -6.001 -3.698 -2.258 1.00 0.38 C ATOM 1071 C VAL A 72 -5.791 -2.620 -1.219 1.00 0.31 C ATOM 1072 O VAL A 72 -6.364 -2.660 -0.130 1.00 0.31 O ATOM 1073 CB VAL A 72 -7.475 -4.016 -2.464 1.00 0.49 C ATOM 1074 CG1 VAL A 72 -7.974 -4.797 -1.263 1.00 0.73 C ATOM 1075 CG2 VAL A 72 -8.258 -2.745 -2.705 1.00 0.82 C ATOM 0 H VAL A 72 -5.828 -5.398 -1.094 1.00 0.36 H new ATOM 0 HA VAL A 72 -5.600 -3.339 -3.206 1.00 0.38 H new ATOM 0 HB VAL A 72 -7.616 -4.634 -3.351 1.00 0.49 H new ATOM 0 HG11 VAL A 72 -9.030 -5.033 -1.395 1.00 0.73 H new ATOM 0 HG12 VAL A 72 -7.405 -5.722 -1.168 1.00 0.73 H new ATOM 0 HG13 VAL A 72 -7.846 -4.198 -0.361 1.00 0.73 H new ATOM 0 HG21 VAL A 72 -9.311 -2.988 -2.851 1.00 0.82 H new ATOM 0 HG22 VAL A 72 -8.154 -2.085 -1.844 1.00 0.82 H new ATOM 0 HG23 VAL A 72 -7.875 -2.245 -3.594 1.00 0.82 H new ATOM 1085 N TYR A 73 -4.918 -1.686 -1.529 1.00 0.29 N ATOM 1086 CA TYR A 73 -4.666 -0.602 -0.616 1.00 0.26 C ATOM 1087 C TYR A 73 -5.716 0.478 -0.711 1.00 0.27 C ATOM 1088 O TYR A 73 -6.287 0.729 -1.764 1.00 0.30 O ATOM 1089 CB TYR A 73 -3.304 0.005 -0.873 1.00 0.28 C ATOM 1090 CG TYR A 73 -2.169 -0.970 -0.734 1.00 0.28 C ATOM 1091 CD1 TYR A 73 -1.043 -0.832 -1.507 1.00 0.33 C ATOM 1092 CD2 TYR A 73 -2.228 -2.024 0.164 1.00 0.27 C ATOM 1093 CE1 TYR A 73 0.007 -1.714 -1.399 1.00 0.36 C ATOM 1094 CE2 TYR A 73 -1.182 -2.916 0.285 1.00 0.32 C ATOM 1095 CZ TYR A 73 -0.063 -2.754 -0.498 1.00 0.36 C ATOM 1096 OH TYR A 73 0.982 -3.643 -0.391 1.00 0.42 O ATOM 0 H TYR A 73 -4.379 -1.658 -2.395 1.00 0.29 H new ATOM 0 HA TYR A 73 -4.700 -1.023 0.389 1.00 0.26 H new ATOM 0 HB2 TYR A 73 -3.288 0.426 -1.878 1.00 0.28 H new ATOM 0 HB3 TYR A 73 -3.148 0.831 -0.179 1.00 0.28 H new ATOM 0 HD1 TYR A 73 -0.980 -0.017 -2.212 1.00 0.33 H new ATOM 0 HD2 TYR A 73 -3.107 -2.149 0.779 1.00 0.27 H new ATOM 0 HE1 TYR A 73 0.883 -1.592 -2.018 1.00 0.36 H new ATOM 0 HE2 TYR A 73 -1.242 -3.734 0.988 1.00 0.32 H new ATOM 0 HH TYR A 73 0.873 -4.180 0.422 1.00 0.42 H new ATOM 1106 N VAL A 74 -5.965 1.066 0.432 1.00 0.26 N ATOM 1107 CA VAL A 74 -6.828 2.193 0.604 1.00 0.26 C ATOM 1108 C VAL A 74 -5.956 3.414 0.887 1.00 0.33 C ATOM 1109 O VAL A 74 -4.827 3.275 1.357 1.00 0.34 O ATOM 1110 CB VAL A 74 -7.798 1.893 1.761 1.00 0.23 C ATOM 1111 CG1 VAL A 74 -8.276 3.152 2.465 1.00 0.30 C ATOM 1112 CG2 VAL A 74 -8.976 1.104 1.246 1.00 0.26 C ATOM 0 H VAL A 74 -5.547 0.751 1.308 1.00 0.26 H new ATOM 0 HA VAL A 74 -7.422 2.393 -0.287 1.00 0.26 H new ATOM 0 HB VAL A 74 -7.252 1.306 2.500 1.00 0.23 H new ATOM 0 HG11 VAL A 74 -8.957 2.881 3.272 1.00 0.30 H new ATOM 0 HG12 VAL A 74 -7.420 3.686 2.877 1.00 0.30 H new ATOM 0 HG13 VAL A 74 -8.795 3.793 1.752 1.00 0.30 H new ATOM 0 HG21 VAL A 74 -9.660 0.894 2.068 1.00 0.26 H new ATOM 0 HG22 VAL A 74 -9.495 1.682 0.481 1.00 0.26 H new ATOM 0 HG23 VAL A 74 -8.626 0.166 0.816 1.00 0.26 H new ATOM 1122 N VAL A 75 -6.474 4.596 0.647 1.00 0.44 N ATOM 1123 CA VAL A 75 -5.641 5.777 0.570 1.00 0.59 C ATOM 1124 C VAL A 75 -5.940 6.742 1.708 1.00 0.59 C ATOM 1125 O VAL A 75 -7.016 7.333 1.785 1.00 0.80 O ATOM 1126 CB VAL A 75 -5.777 6.445 -0.820 1.00 0.95 C ATOM 1127 CG1 VAL A 75 -5.565 7.933 -0.768 1.00 1.84 C ATOM 1128 CG2 VAL A 75 -4.794 5.810 -1.782 1.00 1.70 C ATOM 0 H VAL A 75 -7.469 4.767 0.501 1.00 0.44 H new ATOM 0 HA VAL A 75 -4.600 5.475 0.687 1.00 0.59 H new ATOM 0 HB VAL A 75 -6.798 6.284 -1.166 1.00 0.95 H new ATOM 0 HG11 VAL A 75 -5.672 8.351 -1.769 1.00 1.84 H new ATOM 0 HG12 VAL A 75 -6.305 8.383 -0.106 1.00 1.84 H new ATOM 0 HG13 VAL A 75 -4.565 8.145 -0.391 1.00 1.84 H new ATOM 0 HG21 VAL A 75 -4.889 6.279 -2.761 1.00 1.70 H new ATOM 0 HG22 VAL A 75 -3.779 5.949 -1.410 1.00 1.70 H new ATOM 0 HG23 VAL A 75 -5.006 4.744 -1.868 1.00 1.70 H new ATOM 1138 N ASN A 76 -4.979 6.859 2.614 1.00 0.48 N ATOM 1139 CA ASN A 76 -5.146 7.665 3.808 1.00 0.54 C ATOM 1140 C ASN A 76 -4.011 8.673 3.940 1.00 0.48 C ATOM 1141 O ASN A 76 -2.858 8.307 3.861 1.00 0.45 O ATOM 1142 CB ASN A 76 -5.153 6.730 5.014 1.00 0.67 C ATOM 1143 CG ASN A 76 -5.642 7.378 6.286 1.00 0.97 C ATOM 1144 OD1 ASN A 76 -6.344 8.388 6.260 1.00 1.88 O ATOM 1145 ND2 ASN A 76 -5.305 6.766 7.409 1.00 1.31 N ATOM 0 H ASN A 76 -4.071 6.401 2.541 1.00 0.48 H new ATOM 0 HA ASN A 76 -6.082 8.220 3.749 1.00 0.54 H new ATOM 0 HB2 ASN A 76 -5.783 5.869 4.791 1.00 0.67 H new ATOM 0 HB3 ASN A 76 -4.143 6.353 5.175 1.00 0.67 H new ATOM 0 HD21 ASN A 76 -5.630 7.129 8.305 1.00 1.31 H new ATOM 0 HD22 ASN A 76 -4.720 5.931 7.379 1.00 1.31 H new ATOM 1152 N TYR A 77 -4.336 9.932 4.148 1.00 0.55 N ATOM 1153 CA TYR A 77 -3.332 10.949 4.428 1.00 0.56 C ATOM 1154 C TYR A 77 -3.892 11.986 5.385 1.00 0.68 C ATOM 1155 O TYR A 77 -3.234 12.276 6.400 1.00 1.36 O ATOM 1156 CB TYR A 77 -2.811 11.615 3.162 1.00 0.55 C ATOM 1157 CG TYR A 77 -3.788 11.646 2.009 1.00 0.58 C ATOM 1158 CD1 TYR A 77 -3.781 10.637 1.062 1.00 0.52 C ATOM 1159 CD2 TYR A 77 -4.717 12.669 1.872 1.00 0.70 C ATOM 1160 CE1 TYR A 77 -4.665 10.641 0.006 1.00 0.58 C ATOM 1161 CE2 TYR A 77 -5.610 12.683 0.816 1.00 0.76 C ATOM 1162 CZ TYR A 77 -5.581 11.665 -0.114 1.00 0.70 C ATOM 1163 OH TYR A 77 -6.468 11.673 -1.167 1.00 0.79 O ATOM 1164 OXT TYR A 77 -5.014 12.475 5.141 1.00 1.18 O ATOM 0 H TYR A 77 -5.294 10.282 4.129 1.00 0.55 H new ATOM 0 HA TYR A 77 -2.483 10.449 4.894 1.00 0.56 H new ATOM 0 HB2 TYR A 77 -2.521 12.638 3.401 1.00 0.55 H new ATOM 0 HB3 TYR A 77 -1.909 11.095 2.840 1.00 0.55 H new ATOM 0 HD1 TYR A 77 -3.068 9.831 1.153 1.00 0.52 H new ATOM 0 HD2 TYR A 77 -4.743 13.466 2.601 1.00 0.70 H new ATOM 0 HE1 TYR A 77 -4.641 9.846 -0.725 1.00 0.58 H new ATOM 0 HE2 TYR A 77 -6.326 13.486 0.720 1.00 0.76 H new ATOM 0 HH TYR A 77 -6.196 12.352 -1.819 1.00 0.79 H new TER 1174 TYR A 77