USER MOD reduce.3.24.130724 H: found=0, std=0, add=501, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 503 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 144 MET CE :methyl -137:sc= -4.56! (180deg=-6.88!) USER MOD Set 1.2: A 145 MET CE :methyl -154:sc= -0.0887 (180deg=-2.01) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 ASN :FLIP amide:sc= -5.57! C(o=-9.3!,f=-5.6!) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 SER OG : rot 180:sc= -0.117 USER MOD Single : A 107 HIS : no HD1:sc= -0.0214 X(o=-0.021,f=-0.083) USER MOD Single : A 109 MET CE :methyl 168:sc= -0.165 (180deg=-0.272) USER MOD Single : A 110 THR OG1 : rot 68:sc= -0.0548 USER MOD Single : A 111 ASN :FLIP amide:sc= -0.338 F(o=-1.1,f=-0.34) USER MOD Single : A 115 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0 USER MOD Single : A 124 MET CE :methyl 166:sc= -3.14 (180deg=-3.66!) USER MOD Single : A 135 GLN : amide:sc= -0.0672 X(o=-0.067,f=-0.00034) USER MOD Single : A 137 ASN : amide:sc= -0.109 K(o=-0.11,f=-12!) USER MOD Single : A 138 TYR OH : rot 180:sc= 0 USER MOD Single : A 143 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 146 THR OG1 : rot 84:sc= 0.834 USER MOD Single : A 148 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 82 12.156 18.892 -1.936 1.00 0.23 N ATOM 2 CA GLU A 82 11.092 19.176 -0.966 1.00 0.25 C ATOM 3 C GLU A 82 11.708 19.832 0.224 1.00 0.20 C ATOM 4 O GLU A 82 12.928 19.790 0.351 1.00 0.19 O ATOM 5 CB GLU A 82 10.444 17.884 -0.523 1.00 0.48 C ATOM 6 CG GLU A 82 9.959 17.133 -1.749 1.00 1.68 C ATOM 7 CD GLU A 82 9.379 15.832 -1.298 1.00 1.54 C ATOM 8 OE1 GLU A 82 10.155 14.896 -1.133 1.00 1.97 O ATOM 9 OE2 GLU A 82 8.166 15.773 -1.133 1.00 1.71 O ATOM 0 HA GLU A 82 10.340 19.821 -1.421 1.00 0.25 H new ATOM 0 HB2 GLU A 82 11.157 17.276 0.034 1.00 0.48 H new ATOM 0 HB3 GLU A 82 9.610 18.091 0.147 1.00 0.48 H new ATOM 0 HG2 GLU A 82 9.210 17.719 -2.283 1.00 1.68 H new ATOM 0 HG3 GLU A 82 10.783 16.962 -2.442 1.00 1.68 H new ATOM 18 N GLU A 83 10.856 20.437 1.052 1.00 0.19 N ATOM 19 CA GLU A 83 11.385 20.985 2.291 1.00 0.16 C ATOM 20 C GLU A 83 11.914 19.934 3.255 1.00 0.11 C ATOM 21 O GLU A 83 12.929 20.122 3.890 1.00 0.11 O ATOM 22 CB GLU A 83 10.347 21.903 2.917 1.00 0.22 C ATOM 23 CG GLU A 83 9.167 21.183 3.558 1.00 0.78 C ATOM 24 CD GLU A 83 8.138 22.234 3.850 1.00 0.97 C ATOM 25 OE1 GLU A 83 8.338 23.031 4.762 1.00 2.22 O ATOM 26 OE2 GLU A 83 7.158 22.285 3.120 1.00 0.99 O ATOM 0 H GLU A 83 9.854 20.555 0.899 1.00 0.19 H new ATOM 0 HA GLU A 83 12.270 21.573 2.046 1.00 0.16 H new ATOM 0 HB2 GLU A 83 10.834 22.518 3.673 1.00 0.22 H new ATOM 0 HB3 GLU A 83 9.970 22.579 2.150 1.00 0.22 H new ATOM 0 HG2 GLU A 83 8.766 20.422 2.888 1.00 0.78 H new ATOM 0 HG3 GLU A 83 9.473 20.674 4.472 1.00 0.78 H new ATOM 33 N GLU A 84 11.265 18.772 3.242 1.00 0.09 N ATOM 34 CA GLU A 84 11.700 17.717 4.159 1.00 0.07 C ATOM 35 C GLU A 84 13.189 17.432 4.037 1.00 0.08 C ATOM 36 O GLU A 84 14.020 17.585 4.913 1.00 0.13 O ATOM 37 CB GLU A 84 10.868 16.485 3.826 1.00 0.08 C ATOM 38 CG GLU A 84 9.393 16.677 4.178 1.00 0.30 C ATOM 39 CD GLU A 84 9.272 16.592 5.679 1.00 1.19 C ATOM 40 OE1 GLU A 84 9.594 15.537 6.221 1.00 2.28 O ATOM 41 OE2 GLU A 84 8.884 17.580 6.294 1.00 1.64 O ATOM 0 H GLU A 84 10.475 18.541 2.640 1.00 0.09 H new ATOM 0 HA GLU A 84 11.548 18.025 5.194 1.00 0.07 H new ATOM 0 HB2 GLU A 84 10.961 16.261 2.763 1.00 0.08 H new ATOM 0 HB3 GLU A 84 11.261 15.625 4.368 1.00 0.08 H new ATOM 0 HG2 GLU A 84 9.035 17.642 3.818 1.00 0.30 H new ATOM 0 HG3 GLU A 84 8.782 15.912 3.700 1.00 0.30 H new ATOM 48 N ILE A 85 13.522 17.124 2.781 1.00 0.09 N ATOM 49 CA ILE A 85 14.948 16.890 2.554 1.00 0.14 C ATOM 50 C ILE A 85 15.804 18.154 2.555 1.00 0.08 C ATOM 51 O ILE A 85 16.830 18.243 3.204 1.00 0.09 O ATOM 52 CB ILE A 85 15.129 16.014 1.304 1.00 0.20 C ATOM 53 CG1 ILE A 85 14.582 16.680 0.033 1.00 0.27 C ATOM 54 CG2 ILE A 85 14.419 14.682 1.570 1.00 0.21 C ATOM 55 CD1 ILE A 85 14.660 15.812 -1.222 1.00 0.30 C ATOM 0 H ILE A 85 12.897 17.037 1.980 1.00 0.09 H new ATOM 0 HA ILE A 85 15.336 16.343 3.414 1.00 0.14 H new ATOM 0 HB ILE A 85 16.193 15.861 1.123 1.00 0.20 H new ATOM 0 HG12 ILE A 85 13.542 16.958 0.203 1.00 0.27 H new ATOM 0 HG13 ILE A 85 15.134 17.603 -0.144 1.00 0.27 H new ATOM 0 HG21 ILE A 85 14.527 14.032 0.701 1.00 0.21 H new ATOM 0 HG22 ILE A 85 14.864 14.200 2.441 1.00 0.21 H new ATOM 0 HG23 ILE A 85 13.361 14.865 1.757 1.00 0.21 H new ATOM 0 HD11 ILE A 85 14.252 16.362 -2.070 1.00 0.30 H new ATOM 0 HD12 ILE A 85 15.700 15.555 -1.422 1.00 0.30 H new ATOM 0 HD13 ILE A 85 14.083 14.900 -1.070 1.00 0.30 H new ATOM 67 N ARG A 86 15.325 19.145 1.787 1.00 0.06 N ATOM 68 CA ARG A 86 16.143 20.347 1.638 1.00 0.09 C ATOM 69 C ARG A 86 16.111 21.270 2.851 1.00 0.11 C ATOM 70 O ARG A 86 17.122 21.725 3.350 1.00 0.17 O ATOM 71 CB ARG A 86 15.729 21.071 0.340 1.00 0.14 C ATOM 72 CG ARG A 86 16.672 22.132 -0.254 1.00 0.60 C ATOM 73 CD ARG A 86 17.029 23.218 0.765 1.00 0.60 C ATOM 74 NE ARG A 86 17.468 24.483 0.215 1.00 0.90 N ATOM 75 CZ ARG A 86 16.526 25.352 -0.194 1.00 1.64 C ATOM 76 NH1 ARG A 86 15.227 25.050 -0.108 1.00 1.61 N ATOM 77 NH2 ARG A 86 16.937 26.518 -0.685 1.00 2.72 N ATOM 0 H ARG A 86 14.434 19.141 1.291 1.00 0.06 H new ATOM 0 HA ARG A 86 17.186 20.037 1.569 1.00 0.09 H new ATOM 0 HB2 ARG A 86 15.566 20.311 -0.424 1.00 0.14 H new ATOM 0 HB3 ARG A 86 14.767 21.550 0.523 1.00 0.14 H new ATOM 0 HG2 ARG A 86 17.585 21.650 -0.605 1.00 0.60 H new ATOM 0 HG3 ARG A 86 16.200 22.591 -1.123 1.00 0.60 H new ATOM 0 HD2 ARG A 86 16.157 23.400 1.393 1.00 0.60 H new ATOM 0 HD3 ARG A 86 17.815 22.834 1.415 1.00 0.60 H new ATOM 0 HE ARG A 86 18.460 24.708 0.140 1.00 0.90 H new ATOM 0 HH11 ARG A 86 14.937 24.149 0.272 1.00 1.61 H new ATOM 0 HH12 ARG A 86 14.526 25.720 -0.423 1.00 1.61 H new ATOM 0 HH21 ARG A 86 17.934 26.725 -0.740 1.00 2.72 H new ATOM 0 HH22 ARG A 86 16.255 27.205 -1.006 1.00 2.72 H new ATOM 91 N GLU A 87 14.884 21.653 3.214 1.00 0.09 N ATOM 92 CA GLU A 87 14.739 22.562 4.352 1.00 0.12 C ATOM 93 C GLU A 87 15.213 21.953 5.656 1.00 0.10 C ATOM 94 O GLU A 87 15.933 22.603 6.404 1.00 0.10 O ATOM 95 CB GLU A 87 13.301 23.085 4.442 1.00 0.14 C ATOM 96 CG GLU A 87 12.928 24.189 5.436 1.00 0.39 C ATOM 97 CD GLU A 87 13.104 23.793 6.892 1.00 1.85 C ATOM 98 OE1 GLU A 87 12.703 22.706 7.297 1.00 3.05 O ATOM 99 OE2 GLU A 87 13.650 24.612 7.625 1.00 2.39 O ATOM 0 H GLU A 87 14.016 21.365 2.762 1.00 0.09 H new ATOM 0 HA GLU A 87 15.396 23.413 4.175 1.00 0.12 H new ATOM 0 HB2 GLU A 87 13.028 23.442 3.449 1.00 0.14 H new ATOM 0 HB3 GLU A 87 12.662 22.229 4.660 1.00 0.14 H new ATOM 0 HG2 GLU A 87 13.539 25.069 5.233 1.00 0.39 H new ATOM 0 HG3 GLU A 87 11.890 24.477 5.271 1.00 0.39 H new ATOM 106 N ALA A 88 14.885 20.659 5.862 1.00 0.07 N ATOM 107 CA ALA A 88 15.517 20.093 7.046 1.00 0.06 C ATOM 108 C ALA A 88 17.016 20.107 6.888 1.00 0.04 C ATOM 109 O ALA A 88 17.719 20.494 7.797 1.00 0.06 O ATOM 110 CB ALA A 88 15.031 18.694 7.404 1.00 0.05 C ATOM 0 H ALA A 88 14.272 20.064 5.305 1.00 0.07 H new ATOM 0 HA ALA A 88 15.222 20.729 7.881 1.00 0.06 H new ATOM 0 HB1 ALA A 88 15.551 18.346 8.297 1.00 0.05 H new ATOM 0 HB2 ALA A 88 13.958 18.719 7.595 1.00 0.05 H new ATOM 0 HB3 ALA A 88 15.236 18.015 6.577 1.00 0.05 H new ATOM 116 N PHE A 89 17.482 19.833 5.652 1.00 0.05 N ATOM 117 CA PHE A 89 18.898 20.089 5.351 1.00 0.06 C ATOM 118 C PHE A 89 19.394 21.498 5.625 1.00 0.07 C ATOM 119 O PHE A 89 20.550 21.714 5.968 1.00 0.08 O ATOM 120 CB PHE A 89 19.259 19.677 3.921 1.00 0.07 C ATOM 121 CG PHE A 89 20.727 19.845 3.670 1.00 0.07 C ATOM 122 CD1 PHE A 89 21.606 18.885 4.197 1.00 0.06 C ATOM 123 CD2 PHE A 89 21.190 20.964 2.943 1.00 0.09 C ATOM 124 CE1 PHE A 89 22.982 19.046 3.994 1.00 0.09 C ATOM 125 CE2 PHE A 89 22.573 21.133 2.757 1.00 0.11 C ATOM 126 CZ PHE A 89 23.455 20.167 3.282 1.00 0.11 C ATOM 0 H PHE A 89 16.928 19.454 4.884 1.00 0.05 H new ATOM 0 HA PHE A 89 19.422 19.456 6.068 1.00 0.06 H new ATOM 0 HB2 PHE A 89 18.974 18.638 3.755 1.00 0.07 H new ATOM 0 HB3 PHE A 89 18.693 20.280 3.211 1.00 0.07 H new ATOM 0 HD1 PHE A 89 21.227 18.038 4.749 1.00 0.06 H new ATOM 0 HD2 PHE A 89 20.491 21.680 2.536 1.00 0.09 H new ATOM 0 HE1 PHE A 89 23.677 18.315 4.381 1.00 0.09 H new ATOM 0 HE2 PHE A 89 22.954 21.989 2.220 1.00 0.11 H new ATOM 0 HZ PHE A 89 24.518 20.288 3.135 1.00 0.11 H new ATOM 136 N ARG A 90 18.475 22.446 5.487 1.00 0.07 N ATOM 137 CA ARG A 90 18.844 23.799 5.860 1.00 0.07 C ATOM 138 C ARG A 90 19.060 23.935 7.359 1.00 0.06 C ATOM 139 O ARG A 90 19.964 24.610 7.814 1.00 0.07 O ATOM 140 CB ARG A 90 17.775 24.756 5.346 1.00 0.06 C ATOM 141 CG ARG A 90 18.142 26.224 5.459 1.00 0.35 C ATOM 142 CD ARG A 90 16.914 27.084 5.214 1.00 0.34 C ATOM 143 NE ARG A 90 17.286 28.492 5.278 1.00 1.93 N ATOM 144 CZ ARG A 90 16.350 29.451 5.381 1.00 3.33 C ATOM 145 NH1 ARG A 90 15.058 29.116 5.450 1.00 3.73 N ATOM 146 NH2 ARG A 90 16.738 30.723 5.404 1.00 4.69 N ATOM 0 H ARG A 90 17.525 22.315 5.141 1.00 0.07 H new ATOM 0 HA ARG A 90 19.799 24.051 5.400 1.00 0.07 H new ATOM 0 HB2 ARG A 90 17.570 24.525 4.301 1.00 0.06 H new ATOM 0 HB3 ARG A 90 16.852 24.581 5.899 1.00 0.06 H new ATOM 0 HG2 ARG A 90 18.550 26.431 6.448 1.00 0.35 H new ATOM 0 HG3 ARG A 90 18.919 26.470 4.736 1.00 0.35 H new ATOM 0 HD2 ARG A 90 16.485 26.854 4.239 1.00 0.34 H new ATOM 0 HD3 ARG A 90 16.149 26.865 5.959 1.00 0.34 H new ATOM 0 HE ARG A 90 18.271 28.753 5.244 1.00 1.93 H new ATOM 0 HH11 ARG A 90 14.784 28.134 5.424 1.00 3.73 H new ATOM 0 HH12 ARG A 90 14.346 29.842 5.528 1.00 3.73 H new ATOM 0 HH21 ARG A 90 17.729 30.955 5.344 1.00 4.69 H new ATOM 0 HH22 ARG A 90 16.044 31.467 5.482 1.00 4.69 H new ATOM 160 N VAL A 91 18.191 23.261 8.121 1.00 0.06 N ATOM 161 CA VAL A 91 18.442 23.194 9.565 1.00 0.06 C ATOM 162 C VAL A 91 19.672 22.376 9.914 1.00 0.09 C ATOM 163 O VAL A 91 20.335 22.612 10.922 1.00 0.11 O ATOM 164 CB VAL A 91 17.193 22.656 10.283 1.00 0.04 C ATOM 165 CG1 VAL A 91 17.420 22.186 11.728 1.00 0.06 C ATOM 166 CG2 VAL A 91 16.098 23.717 10.216 1.00 0.02 C ATOM 0 H VAL A 91 17.355 22.780 7.789 1.00 0.06 H new ATOM 0 HA VAL A 91 18.650 24.207 9.910 1.00 0.06 H new ATOM 0 HB VAL A 91 16.896 21.749 9.756 1.00 0.04 H new ATOM 0 HG11 VAL A 91 16.480 21.825 12.145 1.00 0.06 H new ATOM 0 HG12 VAL A 91 18.154 21.380 11.737 1.00 0.06 H new ATOM 0 HG13 VAL A 91 17.788 23.019 12.328 1.00 0.06 H new ATOM 0 HG21 VAL A 91 15.205 23.350 10.721 1.00 0.02 H new ATOM 0 HG22 VAL A 91 16.443 24.628 10.705 1.00 0.02 H new ATOM 0 HG23 VAL A 91 15.863 23.932 9.174 1.00 0.02 H new ATOM 176 N PHE A 92 19.924 21.396 9.038 1.00 0.10 N ATOM 177 CA PHE A 92 21.035 20.479 9.221 1.00 0.13 C ATOM 178 C PHE A 92 22.336 21.221 9.177 1.00 0.17 C ATOM 179 O PHE A 92 23.112 21.136 10.110 1.00 0.19 O ATOM 180 CB PHE A 92 20.999 19.343 8.192 1.00 0.12 C ATOM 181 CG PHE A 92 19.792 18.427 8.342 1.00 0.11 C ATOM 182 CD1 PHE A 92 18.955 18.486 9.483 1.00 0.07 C ATOM 183 CD2 PHE A 92 19.525 17.499 7.309 1.00 0.17 C ATOM 184 CE1 PHE A 92 17.849 17.625 9.584 1.00 0.13 C ATOM 185 CE2 PHE A 92 18.426 16.627 7.412 1.00 0.21 C ATOM 186 CZ PHE A 92 17.601 16.697 8.553 1.00 0.19 C ATOM 0 H PHE A 92 19.369 21.225 8.199 1.00 0.10 H new ATOM 0 HA PHE A 92 20.940 20.020 10.205 1.00 0.13 H new ATOM 0 HB2 PHE A 92 20.998 19.771 7.190 1.00 0.12 H new ATOM 0 HB3 PHE A 92 21.909 18.750 8.285 1.00 0.12 H new ATOM 0 HD1 PHE A 92 19.166 19.191 10.273 1.00 0.07 H new ATOM 0 HD2 PHE A 92 20.165 17.460 6.440 1.00 0.17 H new ATOM 0 HE1 PHE A 92 17.196 17.674 10.443 1.00 0.13 H new ATOM 0 HE2 PHE A 92 18.217 15.914 6.628 1.00 0.21 H new ATOM 0 HZ PHE A 92 16.760 16.024 8.639 1.00 0.19 H new ATOM 196 N ASP A 93 22.466 22.016 8.108 1.00 0.20 N ATOM 197 CA ASP A 93 23.560 22.973 8.064 1.00 0.24 C ATOM 198 C ASP A 93 23.223 24.207 8.867 1.00 0.45 C ATOM 199 O ASP A 93 22.764 25.244 8.388 1.00 0.55 O ATOM 200 CB ASP A 93 23.878 23.340 6.627 1.00 0.27 C ATOM 201 CG ASP A 93 25.266 23.971 6.534 1.00 0.32 C ATOM 202 OD1 ASP A 93 26.021 23.875 7.501 1.00 1.46 O ATOM 203 OD2 ASP A 93 25.577 24.551 5.497 1.00 1.03 O ATOM 0 H ASP A 93 21.850 22.014 7.295 1.00 0.20 H new ATOM 0 HA ASP A 93 24.442 22.511 8.508 1.00 0.24 H new ATOM 0 HB2 ASP A 93 23.833 22.450 5.999 1.00 0.27 H new ATOM 0 HB3 ASP A 93 23.129 24.035 6.248 1.00 0.27 H new ATOM 208 N LYS A 94 23.396 23.993 10.173 1.00 0.56 N ATOM 209 CA LYS A 94 23.013 25.023 11.134 1.00 0.76 C ATOM 210 C LYS A 94 23.665 26.376 10.895 1.00 0.71 C ATOM 211 O LYS A 94 23.104 27.436 11.176 1.00 0.85 O ATOM 212 CB LYS A 94 23.338 24.499 12.531 1.00 0.95 C ATOM 213 CG LYS A 94 22.878 25.355 13.709 1.00 1.08 C ATOM 214 CD LYS A 94 21.363 25.429 13.840 1.00 1.67 C ATOM 215 CE LYS A 94 21.013 25.874 15.251 1.00 2.57 C ATOM 216 NZ LYS A 94 19.558 25.903 15.380 1.00 3.98 N ATOM 0 H LYS A 94 23.787 23.142 10.578 1.00 0.56 H new ATOM 0 HA LYS A 94 21.946 25.211 11.017 1.00 0.76 H new ATOM 0 HB2 LYS A 94 22.893 23.509 12.635 1.00 0.95 H new ATOM 0 HB3 LYS A 94 24.418 24.372 12.604 1.00 0.95 H new ATOM 0 HG2 LYS A 94 23.297 24.949 14.630 1.00 1.08 H new ATOM 0 HG3 LYS A 94 23.276 26.363 13.595 1.00 1.08 H new ATOM 0 HD2 LYS A 94 20.955 26.130 13.111 1.00 1.67 H new ATOM 0 HD3 LYS A 94 20.918 24.456 13.630 1.00 1.67 H new ATOM 0 HE2 LYS A 94 21.445 25.190 15.982 1.00 2.57 H new ATOM 0 HE3 LYS A 94 21.431 26.860 15.452 1.00 2.57 H new ATOM 0 HZ1 LYS A 94 19.301 26.206 16.341 1.00 3.98 H new ATOM 0 HZ2 LYS A 94 19.161 26.571 14.689 1.00 3.98 H new ATOM 0 HZ3 LYS A 94 19.175 24.953 15.202 1.00 3.98 H new ATOM 230 N ASP A 95 24.891 26.275 10.407 1.00 0.59 N ATOM 231 CA ASP A 95 25.637 27.483 10.103 1.00 0.54 C ATOM 232 C ASP A 95 25.431 27.971 8.685 1.00 0.19 C ATOM 233 O ASP A 95 25.626 29.141 8.345 1.00 0.21 O ATOM 234 CB ASP A 95 27.108 27.274 10.449 1.00 0.81 C ATOM 235 CG ASP A 95 27.768 26.134 9.673 1.00 1.98 C ATOM 236 OD1 ASP A 95 27.096 25.149 9.369 1.00 3.10 O ATOM 237 OD2 ASP A 95 28.957 26.247 9.390 1.00 2.32 O ATOM 0 H ASP A 95 25.378 25.399 10.218 1.00 0.59 H new ATOM 0 HA ASP A 95 25.246 28.287 10.726 1.00 0.54 H new ATOM 0 HB2 ASP A 95 27.653 28.198 10.253 1.00 0.81 H new ATOM 0 HB3 ASP A 95 27.196 27.073 11.517 1.00 0.81 H new ATOM 242 N GLY A 96 24.928 27.032 7.870 1.00 0.07 N ATOM 243 CA GLY A 96 24.701 27.394 6.482 1.00 0.43 C ATOM 244 C GLY A 96 26.001 27.586 5.727 1.00 0.33 C ATOM 245 O GLY A 96 26.025 28.303 4.731 1.00 0.46 O ATOM 0 H GLY A 96 24.686 26.077 8.133 1.00 0.07 H new ATOM 0 HA2 GLY A 96 24.111 26.617 5.996 1.00 0.43 H new ATOM 0 HA3 GLY A 96 24.117 28.313 6.438 1.00 0.43 H new ATOM 249 N ASN A 97 27.057 26.945 6.251 1.00 0.12 N ATOM 250 CA ASN A 97 28.381 27.050 5.630 1.00 0.10 C ATOM 251 C ASN A 97 28.494 26.468 4.213 1.00 0.15 C ATOM 252 O ASN A 97 29.494 26.702 3.550 1.00 0.38 O ATOM 253 CB ASN A 97 29.496 26.499 6.576 1.00 0.17 C ATOM 254 CG ASN A 97 29.248 25.058 7.060 1.00 0.30 C ATOM 255 OD1 ASN A 97 28.301 24.399 6.373 1.00 1.31 O flip ATOM 256 ND2 ASN A 97 29.885 24.579 7.990 1.00 0.76 N flip ATOM 0 H ASN A 97 27.020 26.361 7.086 1.00 0.12 H new ATOM 0 HA ASN A 97 28.535 28.120 5.488 1.00 0.10 H new ATOM 0 HB2 ASN A 97 30.453 26.537 6.055 1.00 0.17 H new ATOM 0 HB3 ASN A 97 29.579 27.154 7.443 1.00 0.17 H new ATOM 0 HD21 ASN A 97 30.591 25.140 8.467 1.00 0.76 H new ATOM 0 HD22 ASN A 97 29.709 23.619 8.288 1.00 0.76 H new ATOM 263 N GLY A 98 27.441 25.750 3.773 1.00 0.08 N ATOM 264 CA GLY A 98 27.507 24.991 2.517 1.00 0.11 C ATOM 265 C GLY A 98 28.058 23.572 2.610 1.00 0.11 C ATOM 266 O GLY A 98 27.754 22.712 1.787 1.00 0.23 O ATOM 0 H GLY A 98 26.549 25.682 4.263 1.00 0.08 H new ATOM 0 HA2 GLY A 98 26.503 24.941 2.095 1.00 0.11 H new ATOM 0 HA3 GLY A 98 28.121 25.550 1.812 1.00 0.11 H new ATOM 270 N TYR A 99 28.900 23.395 3.632 1.00 0.14 N ATOM 271 CA TYR A 99 29.573 22.118 3.808 1.00 0.18 C ATOM 272 C TYR A 99 29.062 21.373 5.031 1.00 0.19 C ATOM 273 O TYR A 99 28.710 21.935 6.067 1.00 0.18 O ATOM 274 CB TYR A 99 31.090 22.351 3.889 1.00 0.15 C ATOM 275 CG TYR A 99 31.577 23.217 2.741 1.00 0.15 C ATOM 276 CD1 TYR A 99 31.900 22.617 1.506 1.00 0.78 C ATOM 277 CD2 TYR A 99 31.695 24.608 2.942 1.00 0.81 C ATOM 278 CE1 TYR A 99 32.362 23.425 0.450 1.00 0.80 C ATOM 279 CE2 TYR A 99 32.145 25.415 1.887 1.00 0.80 C ATOM 280 CZ TYR A 99 32.489 24.813 0.660 1.00 0.18 C ATOM 281 OH TYR A 99 32.973 25.627 -0.352 1.00 20.00 O ATOM 0 H TYR A 99 29.124 24.104 4.331 1.00 0.14 H new ATOM 0 HA TYR A 99 29.353 21.487 2.947 1.00 0.18 H new ATOM 0 HB2 TYR A 99 31.337 22.828 4.837 1.00 0.15 H new ATOM 0 HB3 TYR A 99 31.609 21.393 3.870 1.00 0.15 H new ATOM 0 HD1 TYR A 99 31.794 21.551 1.372 1.00 0.78 H new ATOM 0 HD2 TYR A 99 31.442 25.046 3.896 1.00 0.81 H new ATOM 0 HE1 TYR A 99 32.615 22.989 -0.505 1.00 0.80 H new ATOM 0 HE2 TYR A 99 32.227 26.484 2.013 1.00 0.80 H new ATOM 0 HH TYR A 99 32.996 26.556 -0.042 1.00 20.00 H new ATOM 291 N ILE A 100 29.041 20.049 4.851 1.00 0.20 N ATOM 292 CA ILE A 100 28.586 19.180 5.932 1.00 0.21 C ATOM 293 C ILE A 100 29.765 18.485 6.569 1.00 0.19 C ATOM 294 O ILE A 100 30.632 17.908 5.921 1.00 0.18 O ATOM 295 CB ILE A 100 27.583 18.147 5.391 1.00 0.23 C ATOM 296 CG1 ILE A 100 26.362 18.868 4.842 1.00 0.26 C ATOM 297 CG2 ILE A 100 27.140 17.126 6.451 1.00 0.17 C ATOM 298 CD1 ILE A 100 25.537 19.489 5.969 1.00 0.31 C ATOM 0 H ILE A 100 29.324 19.571 3.996 1.00 0.20 H new ATOM 0 HA ILE A 100 28.088 19.786 6.689 1.00 0.21 H new ATOM 0 HB ILE A 100 28.091 17.590 4.604 1.00 0.23 H new ATOM 0 HG12 ILE A 100 26.677 19.646 4.147 1.00 0.26 H new ATOM 0 HG13 ILE A 100 25.745 18.168 4.279 1.00 0.26 H new ATOM 0 HG21 ILE A 100 26.433 16.425 6.008 1.00 0.17 H new ATOM 0 HG22 ILE A 100 28.010 16.581 6.817 1.00 0.17 H new ATOM 0 HG23 ILE A 100 26.662 17.647 7.281 1.00 0.17 H new ATOM 0 HD11 ILE A 100 24.670 19.998 5.547 1.00 0.31 H new ATOM 0 HD12 ILE A 100 25.203 18.706 6.649 1.00 0.31 H new ATOM 0 HD13 ILE A 100 26.149 20.207 6.515 1.00 0.31 H new ATOM 310 N SER A 101 29.795 18.537 7.891 1.00 0.21 N ATOM 311 CA SER A 101 30.801 17.685 8.491 1.00 0.19 C ATOM 312 C SER A 101 30.153 16.429 9.028 1.00 0.15 C ATOM 313 O SER A 101 28.973 16.369 9.345 1.00 0.14 O ATOM 314 CB SER A 101 31.558 18.452 9.583 1.00 0.20 C ATOM 315 OG SER A 101 32.490 17.593 10.281 1.00 0.17 O ATOM 0 H SER A 101 29.206 19.094 8.510 1.00 0.21 H new ATOM 0 HA SER A 101 31.529 17.387 7.736 1.00 0.19 H new ATOM 0 HB2 SER A 101 32.096 19.288 9.136 1.00 0.20 H new ATOM 0 HB3 SER A 101 30.847 18.873 10.293 1.00 0.20 H new ATOM 0 HG SER A 101 32.959 18.110 10.969 1.00 0.17 H new ATOM 321 N ALA A 102 31.018 15.429 9.255 1.00 0.11 N ATOM 322 CA ALA A 102 30.562 14.192 9.902 1.00 0.07 C ATOM 323 C ALA A 102 29.755 14.467 11.177 1.00 0.04 C ATOM 324 O ALA A 102 28.668 13.969 11.503 1.00 0.03 O ATOM 325 CB ALA A 102 31.800 13.384 10.263 1.00 0.04 C ATOM 0 H ALA A 102 32.008 15.450 9.009 1.00 0.11 H new ATOM 0 HA ALA A 102 29.908 13.655 9.215 1.00 0.07 H new ATOM 0 HB1 ALA A 102 31.500 12.455 10.747 1.00 0.04 H new ATOM 0 HB2 ALA A 102 32.362 13.156 9.358 1.00 0.04 H new ATOM 0 HB3 ALA A 102 32.426 13.962 10.943 1.00 0.04 H new ATOM 331 N ALA A 103 30.319 15.436 11.931 1.00 0.06 N ATOM 332 CA ALA A 103 29.593 15.853 13.134 1.00 0.06 C ATOM 333 C ALA A 103 28.165 16.320 12.884 1.00 0.04 C ATOM 334 O ALA A 103 27.255 16.069 13.675 1.00 0.07 O ATOM 335 CB ALA A 103 30.351 16.955 13.870 1.00 0.12 C ATOM 0 H ALA A 103 31.204 15.908 11.745 1.00 0.06 H new ATOM 0 HA ALA A 103 29.527 14.952 13.743 1.00 0.06 H new ATOM 0 HB1 ALA A 103 29.793 17.249 14.759 1.00 0.12 H new ATOM 0 HB2 ALA A 103 31.334 16.587 14.163 1.00 0.12 H new ATOM 0 HB3 ALA A 103 30.467 17.817 13.214 1.00 0.12 H new ATOM 341 N GLU A 104 28.018 17.008 11.751 1.00 0.04 N ATOM 342 CA GLU A 104 26.698 17.418 11.310 1.00 0.05 C ATOM 343 C GLU A 104 25.870 16.309 10.746 1.00 0.05 C ATOM 344 O GLU A 104 24.656 16.325 10.933 1.00 0.17 O ATOM 345 CB GLU A 104 26.797 18.483 10.270 1.00 0.08 C ATOM 346 CG GLU A 104 25.876 19.683 10.523 1.00 0.66 C ATOM 347 CD GLU A 104 26.400 20.883 9.734 1.00 0.61 C ATOM 348 OE1 GLU A 104 26.652 20.727 8.543 1.00 0.43 O ATOM 349 OE2 GLU A 104 26.557 21.954 10.316 1.00 0.81 O ATOM 0 H GLU A 104 28.784 17.285 11.137 1.00 0.04 H new ATOM 0 HA GLU A 104 26.204 17.781 12.211 1.00 0.05 H new ATOM 0 HB2 GLU A 104 27.828 18.833 10.219 1.00 0.08 H new ATOM 0 HB3 GLU A 104 26.558 18.052 9.298 1.00 0.08 H new ATOM 0 HG2 GLU A 104 24.857 19.447 10.218 1.00 0.66 H new ATOM 0 HG3 GLU A 104 25.844 19.916 11.587 1.00 0.66 H new ATOM 356 N LEU A 105 26.540 15.305 10.157 1.00 0.07 N ATOM 357 CA LEU A 105 25.777 14.117 9.789 1.00 0.04 C ATOM 358 C LEU A 105 25.033 13.601 11.003 1.00 0.05 C ATOM 359 O LEU A 105 23.812 13.570 11.042 1.00 0.04 O ATOM 360 CB LEU A 105 26.672 13.056 9.160 1.00 0.02 C ATOM 361 CG LEU A 105 26.045 12.337 7.958 1.00 0.03 C ATOM 362 CD1 LEU A 105 24.759 11.583 8.288 1.00 0.13 C ATOM 363 CD2 LEU A 105 25.868 13.277 6.772 1.00 0.16 C ATOM 0 H LEU A 105 27.537 15.291 9.940 1.00 0.07 H new ATOM 0 HA LEU A 105 25.042 14.381 9.028 1.00 0.04 H new ATOM 0 HB2 LEU A 105 27.604 13.524 8.844 1.00 0.02 H new ATOM 0 HB3 LEU A 105 26.928 12.316 9.919 1.00 0.02 H new ATOM 0 HG LEU A 105 26.761 11.567 7.670 1.00 0.03 H new ATOM 0 HD11 LEU A 105 24.378 11.102 7.387 1.00 0.13 H new ATOM 0 HD12 LEU A 105 24.965 10.826 9.044 1.00 0.13 H new ATOM 0 HD13 LEU A 105 24.015 12.282 8.669 1.00 0.13 H new ATOM 0 HD21 LEU A 105 25.421 12.733 5.940 1.00 0.16 H new ATOM 0 HD22 LEU A 105 25.216 14.103 7.057 1.00 0.16 H new ATOM 0 HD23 LEU A 105 26.839 13.669 6.470 1.00 0.16 H new ATOM 375 N ARG A 106 25.812 13.405 12.086 1.00 0.09 N ATOM 376 CA ARG A 106 25.188 13.042 13.365 1.00 0.13 C ATOM 377 C ARG A 106 24.072 13.969 13.830 1.00 0.12 C ATOM 378 O ARG A 106 23.106 13.577 14.476 1.00 0.11 O ATOM 379 CB ARG A 106 26.245 12.888 14.454 1.00 0.23 C ATOM 380 CG ARG A 106 25.697 12.706 15.878 1.00 1.61 C ATOM 381 CD ARG A 106 26.757 12.295 16.902 1.00 1.56 C ATOM 382 NE ARG A 106 28.068 12.892 16.632 1.00 2.66 N ATOM 383 CZ ARG A 106 28.387 14.185 16.820 1.00 2.57 C ATOM 384 NH1 ARG A 106 27.475 15.033 17.302 1.00 2.04 N ATOM 385 NH2 ARG A 106 29.604 14.608 16.507 1.00 3.52 N ATOM 0 H ARG A 106 26.829 13.488 12.101 1.00 0.09 H new ATOM 0 HA ARG A 106 24.700 12.086 13.177 1.00 0.13 H new ATOM 0 HB2 ARG A 106 26.872 12.030 14.211 1.00 0.23 H new ATOM 0 HB3 ARG A 106 26.889 13.767 14.440 1.00 0.23 H new ATOM 0 HG2 ARG A 106 25.236 13.639 16.201 1.00 1.61 H new ATOM 0 HG3 ARG A 106 24.911 11.951 15.861 1.00 1.61 H new ATOM 0 HD2 ARG A 106 26.427 12.589 17.898 1.00 1.56 H new ATOM 0 HD3 ARG A 106 26.851 11.209 16.905 1.00 1.56 H new ATOM 0 HE ARG A 106 28.798 12.277 16.272 1.00 2.66 H new ATOM 0 HH11 ARG A 106 26.538 14.700 17.527 1.00 2.04 H new ATOM 0 HH12 ARG A 106 27.716 16.014 17.445 1.00 2.04 H new ATOM 0 HH21 ARG A 106 30.289 13.955 16.127 1.00 3.52 H new ATOM 0 HH22 ARG A 106 29.855 15.587 16.646 1.00 3.52 H new ATOM 399 N HIS A 107 24.209 15.258 13.491 1.00 0.12 N ATOM 400 CA HIS A 107 23.051 16.131 13.727 1.00 0.15 C ATOM 401 C HIS A 107 21.810 15.678 12.978 1.00 0.12 C ATOM 402 O HIS A 107 20.775 15.401 13.585 1.00 0.16 O ATOM 403 CB HIS A 107 23.373 17.599 13.422 1.00 0.18 C ATOM 404 CG HIS A 107 22.197 18.479 13.772 1.00 0.23 C ATOM 405 ND1 HIS A 107 21.666 19.403 12.946 1.00 0.49 N ATOM 406 CD2 HIS A 107 21.492 18.495 14.980 1.00 0.28 C ATOM 407 CE1 HIS A 107 20.634 19.997 13.628 1.00 0.45 C ATOM 408 NE2 HIS A 107 20.528 19.436 14.883 1.00 0.26 N ATOM 0 H HIS A 107 25.037 15.694 13.085 1.00 0.12 H new ATOM 0 HA HIS A 107 22.825 16.050 14.790 1.00 0.15 H new ATOM 0 HB2 HIS A 107 24.250 17.911 13.989 1.00 0.18 H new ATOM 0 HB3 HIS A 107 23.619 17.712 12.366 1.00 0.18 H new ATOM 0 HD2 HIS A 107 21.684 17.867 15.837 1.00 0.28 H new ATOM 0 HE1 HIS A 107 20.002 20.783 13.241 1.00 0.45 H new ATOM 0 HE2 HIS A 107 19.849 19.685 15.603 1.00 0.26 H new ATOM 416 N VAL A 108 22.001 15.524 11.656 1.00 0.08 N ATOM 417 CA VAL A 108 20.908 15.019 10.831 1.00 0.09 C ATOM 418 C VAL A 108 20.392 13.689 11.344 1.00 0.09 C ATOM 419 O VAL A 108 19.216 13.412 11.380 1.00 0.10 O ATOM 420 CB VAL A 108 21.238 14.990 9.312 1.00 0.09 C ATOM 421 CG1 VAL A 108 22.206 16.111 8.950 1.00 0.10 C ATOM 422 CG2 VAL A 108 21.757 13.672 8.737 1.00 0.09 C ATOM 0 H VAL A 108 22.867 15.734 11.159 1.00 0.08 H new ATOM 0 HA VAL A 108 20.095 15.739 10.927 1.00 0.09 H new ATOM 0 HB VAL A 108 20.262 15.129 8.847 1.00 0.09 H new ATOM 0 HG11 VAL A 108 22.424 16.073 7.883 1.00 0.10 H new ATOM 0 HG12 VAL A 108 21.756 17.073 9.194 1.00 0.10 H new ATOM 0 HG13 VAL A 108 23.131 15.989 9.514 1.00 0.10 H new ATOM 0 HG21 VAL A 108 21.947 13.790 7.670 1.00 0.09 H new ATOM 0 HG22 VAL A 108 22.682 13.394 9.242 1.00 0.09 H new ATOM 0 HG23 VAL A 108 21.012 12.891 8.889 1.00 0.09 H new ATOM 432 N MET A 109 21.335 12.888 11.862 1.00 0.09 N ATOM 433 CA MET A 109 20.969 11.613 12.476 1.00 0.10 C ATOM 434 C MET A 109 20.109 11.772 13.709 1.00 0.09 C ATOM 435 O MET A 109 19.091 11.123 13.910 1.00 0.10 O ATOM 436 CB MET A 109 22.222 10.772 12.728 1.00 0.10 C ATOM 437 CG MET A 109 23.044 10.534 11.460 1.00 0.10 C ATOM 438 SD MET A 109 22.038 10.397 9.966 1.00 0.12 S ATOM 439 CE MET A 109 21.141 8.872 10.295 1.00 0.08 C ATOM 0 H MET A 109 22.333 13.097 11.867 1.00 0.09 H new ATOM 0 HA MET A 109 20.338 11.074 11.770 1.00 0.10 H new ATOM 0 HB2 MET A 109 22.845 11.271 13.470 1.00 0.10 H new ATOM 0 HB3 MET A 109 21.929 9.811 13.151 1.00 0.10 H new ATOM 0 HG2 MET A 109 23.753 11.352 11.337 1.00 0.10 H new ATOM 0 HG3 MET A 109 23.628 9.621 11.581 1.00 0.10 H new ATOM 0 HE1 MET A 109 20.331 8.763 9.574 1.00 0.08 H new ATOM 0 HE2 MET A 109 21.821 8.024 10.208 1.00 0.08 H new ATOM 0 HE3 MET A 109 20.727 8.904 11.303 1.00 0.08 H new ATOM 449 N THR A 110 20.500 12.766 14.509 1.00 0.08 N ATOM 450 CA THR A 110 19.649 13.141 15.632 1.00 0.10 C ATOM 451 C THR A 110 18.251 13.524 15.207 1.00 0.15 C ATOM 452 O THR A 110 17.297 13.121 15.844 1.00 0.16 O ATOM 453 CB THR A 110 20.280 14.263 16.473 1.00 0.15 C ATOM 454 OG1 THR A 110 21.515 13.834 17.053 1.00 0.15 O ATOM 455 CG2 THR A 110 19.376 14.754 17.609 1.00 0.18 C ATOM 0 H THR A 110 21.361 13.303 14.407 1.00 0.08 H new ATOM 0 HA THR A 110 19.565 12.249 16.252 1.00 0.10 H new ATOM 0 HB THR A 110 20.439 15.086 15.777 1.00 0.15 H new ATOM 0 HG1 THR A 110 22.182 13.708 16.346 1.00 0.15 H new ATOM 0 HG21 THR A 110 19.883 15.545 18.161 1.00 0.18 H new ATOM 0 HG22 THR A 110 18.446 15.141 17.193 1.00 0.18 H new ATOM 0 HG23 THR A 110 19.155 13.926 18.282 1.00 0.18 H new ATOM 463 N ASN A 111 18.186 14.306 14.127 1.00 0.21 N ATOM 464 CA ASN A 111 16.887 14.630 13.544 1.00 0.29 C ATOM 465 C ASN A 111 16.119 13.402 13.068 1.00 0.30 C ATOM 466 O ASN A 111 14.912 13.266 13.190 1.00 0.35 O ATOM 467 CB ASN A 111 17.104 15.594 12.380 1.00 0.35 C ATOM 468 CG ASN A 111 15.763 16.066 11.886 1.00 0.46 C ATOM 469 OD1 ASN A 111 15.159 15.239 11.028 1.00 1.12 O flip ATOM 470 ND2 ASN A 111 15.272 17.088 12.336 1.00 0.78 N flip ATOM 0 H ASN A 111 18.991 14.714 13.652 1.00 0.21 H new ATOM 0 HA ASN A 111 16.278 15.087 14.324 1.00 0.29 H new ATOM 0 HB2 ASN A 111 17.708 16.443 12.700 1.00 0.35 H new ATOM 0 HB3 ASN A 111 17.650 15.099 11.577 1.00 0.35 H new ATOM 0 HD21 ASN A 111 15.803 17.665 12.989 1.00 0.78 H new ATOM 0 HD22 ASN A 111 14.330 17.366 12.060 1.00 0.78 H new ATOM 477 N LEU A 112 16.911 12.497 12.503 1.00 0.28 N ATOM 478 CA LEU A 112 16.390 11.237 11.995 1.00 0.32 C ATOM 479 C LEU A 112 15.907 10.319 13.113 1.00 0.36 C ATOM 480 O LEU A 112 15.294 9.291 12.874 1.00 0.43 O ATOM 481 CB LEU A 112 17.466 10.564 11.126 1.00 0.30 C ATOM 482 CG LEU A 112 17.474 10.872 9.612 1.00 0.29 C ATOM 483 CD1 LEU A 112 16.343 10.138 8.903 1.00 0.22 C ATOM 484 CD2 LEU A 112 17.473 12.354 9.225 1.00 0.45 C ATOM 0 H LEU A 112 17.917 12.615 12.386 1.00 0.28 H new ATOM 0 HA LEU A 112 15.512 11.443 11.382 1.00 0.32 H new ATOM 0 HB2 LEU A 112 18.441 10.841 11.528 1.00 0.30 H new ATOM 0 HB3 LEU A 112 17.366 9.485 11.247 1.00 0.30 H new ATOM 0 HG LEU A 112 18.442 10.502 9.273 1.00 0.29 H new ATOM 0 HD11 LEU A 112 16.369 10.371 7.838 1.00 0.22 H new ATOM 0 HD12 LEU A 112 16.463 9.064 9.043 1.00 0.22 H new ATOM 0 HD13 LEU A 112 15.387 10.454 9.320 1.00 0.22 H new ATOM 0 HD21 LEU A 112 17.479 12.446 8.139 1.00 0.45 H new ATOM 0 HD22 LEU A 112 16.580 12.834 9.625 1.00 0.45 H new ATOM 0 HD23 LEU A 112 18.359 12.838 9.635 1.00 0.45 H new ATOM 496 N GLY A 113 16.199 10.742 14.353 1.00 0.35 N ATOM 497 CA GLY A 113 15.794 9.911 15.477 1.00 0.41 C ATOM 498 C GLY A 113 16.949 9.067 15.966 1.00 0.25 C ATOM 499 O GLY A 113 17.184 8.924 17.163 1.00 0.23 O ATOM 0 H GLY A 113 16.687 11.606 14.588 1.00 0.35 H new ATOM 0 HA2 GLY A 113 15.430 10.541 16.288 1.00 0.41 H new ATOM 0 HA3 GLY A 113 14.967 9.266 15.179 1.00 0.41 H new ATOM 503 N GLU A 114 17.685 8.576 14.961 1.00 0.23 N ATOM 504 CA GLU A 114 18.749 7.624 15.236 1.00 0.16 C ATOM 505 C GLU A 114 20.085 8.298 15.306 1.00 0.17 C ATOM 506 O GLU A 114 20.529 8.926 14.361 1.00 0.30 O ATOM 507 CB GLU A 114 18.757 6.528 14.171 1.00 0.31 C ATOM 508 CG GLU A 114 17.434 5.758 14.125 1.00 0.32 C ATOM 509 CD GLU A 114 17.120 5.211 15.508 1.00 1.29 C ATOM 510 OE1 GLU A 114 17.652 4.165 15.863 1.00 2.29 O ATOM 511 OE2 GLU A 114 16.359 5.845 16.237 1.00 1.69 O ATOM 0 H GLU A 114 17.563 8.819 13.978 1.00 0.23 H new ATOM 0 HA GLU A 114 18.557 7.174 16.210 1.00 0.16 H new ATOM 0 HB2 GLU A 114 18.951 6.973 13.195 1.00 0.31 H new ATOM 0 HB3 GLU A 114 19.573 5.834 14.372 1.00 0.31 H new ATOM 0 HG2 GLU A 114 16.630 6.414 13.790 1.00 0.32 H new ATOM 0 HG3 GLU A 114 17.500 4.942 13.405 1.00 0.32 H new ATOM 518 N LYS A 115 20.698 8.212 16.482 1.00 0.05 N ATOM 519 CA LYS A 115 21.970 8.909 16.634 1.00 0.07 C ATOM 520 C LYS A 115 23.098 7.933 16.729 1.00 0.16 C ATOM 521 O LYS A 115 23.167 7.176 17.684 1.00 0.16 O ATOM 522 CB LYS A 115 21.971 9.730 17.911 1.00 0.13 C ATOM 523 CG LYS A 115 20.798 10.695 17.952 1.00 0.23 C ATOM 524 CD LYS A 115 20.525 11.221 19.354 1.00 0.62 C ATOM 525 CE LYS A 115 21.725 11.920 19.979 1.00 0.67 C ATOM 526 NZ LYS A 115 21.308 12.427 21.292 1.00 1.51 N ATOM 0 H LYS A 115 20.362 7.700 17.298 1.00 0.05 H new ATOM 0 HA LYS A 115 22.097 9.551 15.763 1.00 0.07 H new ATOM 0 HB2 LYS A 115 21.927 9.064 18.773 1.00 0.13 H new ATOM 0 HB3 LYS A 115 22.905 10.287 17.986 1.00 0.13 H new ATOM 0 HG2 LYS A 115 20.998 11.534 17.285 1.00 0.23 H new ATOM 0 HG3 LYS A 115 19.906 10.194 17.575 1.00 0.23 H new ATOM 0 HD2 LYS A 115 19.687 11.917 19.317 1.00 0.62 H new ATOM 0 HD3 LYS A 115 20.223 10.392 19.993 1.00 0.62 H new ATOM 0 HE2 LYS A 115 22.560 11.227 20.083 1.00 0.67 H new ATOM 0 HE3 LYS A 115 22.066 12.737 19.343 1.00 0.67 H new ATOM 0 HZ1 LYS A 115 22.108 12.912 21.747 1.00 1.51 H new ATOM 0 HZ2 LYS A 115 20.521 13.096 21.172 1.00 1.51 H new ATOM 0 HZ3 LYS A 115 21.000 11.633 21.889 1.00 1.51 H new ATOM 540 N LEU A 116 23.957 8.007 15.739 1.00 0.29 N ATOM 541 CA LEU A 116 25.047 7.059 15.771 1.00 0.43 C ATOM 542 C LEU A 116 26.261 7.715 16.408 1.00 0.31 C ATOM 543 O LEU A 116 26.385 8.941 16.402 1.00 0.48 O ATOM 544 CB LEU A 116 25.279 6.555 14.351 1.00 0.69 C ATOM 545 CG LEU A 116 24.028 6.102 13.577 1.00 2.59 C ATOM 546 CD1 LEU A 116 23.387 7.216 12.759 1.00 3.39 C ATOM 547 CD2 LEU A 116 24.309 4.939 12.637 1.00 3.77 C ATOM 0 H LEU A 116 23.933 8.660 14.956 1.00 0.29 H new ATOM 0 HA LEU A 116 24.821 6.188 16.386 1.00 0.43 H new ATOM 0 HB2 LEU A 116 25.766 7.347 13.782 1.00 0.69 H new ATOM 0 HB3 LEU A 116 25.977 5.719 14.394 1.00 0.69 H new ATOM 0 HG LEU A 116 23.336 5.789 14.359 1.00 2.59 H new ATOM 0 HD11 LEU A 116 22.511 6.828 12.239 1.00 3.39 H new ATOM 0 HD12 LEU A 116 23.086 8.027 13.422 1.00 3.39 H new ATOM 0 HD13 LEU A 116 24.105 7.591 12.030 1.00 3.39 H new ATOM 0 HD21 LEU A 116 23.392 4.661 12.118 1.00 3.77 H new ATOM 0 HD22 LEU A 116 25.064 5.234 11.908 1.00 3.77 H new ATOM 0 HD23 LEU A 116 24.673 4.087 13.211 1.00 3.77 H new ATOM 559 N THR A 117 27.105 6.869 17.018 1.00 0.28 N ATOM 560 CA THR A 117 28.214 7.442 17.773 1.00 0.13 C ATOM 561 C THR A 117 29.310 7.977 16.881 1.00 0.22 C ATOM 562 O THR A 117 29.268 7.817 15.671 1.00 0.25 O ATOM 563 CB THR A 117 28.768 6.426 18.776 1.00 0.09 C ATOM 564 OG1 THR A 117 29.277 5.253 18.144 1.00 0.18 O ATOM 565 CG2 THR A 117 27.677 6.022 19.769 1.00 0.30 C ATOM 0 H THR A 117 27.046 5.851 17.005 1.00 0.28 H new ATOM 0 HA THR A 117 27.817 8.295 18.323 1.00 0.13 H new ATOM 0 HB THR A 117 29.595 6.913 19.293 1.00 0.09 H new ATOM 0 HG1 THR A 117 29.620 4.637 18.825 1.00 0.18 H new ATOM 0 HG21 THR A 117 28.080 5.299 20.478 1.00 0.30 H new ATOM 0 HG22 THR A 117 27.330 6.904 20.307 1.00 0.30 H new ATOM 0 HG23 THR A 117 26.842 5.574 19.230 1.00 0.30 H new ATOM 573 N ASP A 118 30.321 8.595 17.511 1.00 0.30 N ATOM 574 CA ASP A 118 31.424 9.161 16.726 1.00 0.39 C ATOM 575 C ASP A 118 32.052 8.206 15.712 1.00 0.35 C ATOM 576 O ASP A 118 32.281 8.581 14.576 1.00 0.38 O ATOM 577 CB ASP A 118 32.432 9.863 17.654 1.00 0.47 C ATOM 578 CG ASP A 118 31.741 11.003 18.417 1.00 0.45 C ATOM 579 OD1 ASP A 118 31.223 11.943 17.805 1.00 0.69 O ATOM 580 OD2 ASP A 118 31.689 10.953 19.642 1.00 1.60 O ATOM 0 H ASP A 118 30.397 8.712 18.521 1.00 0.30 H new ATOM 0 HA ASP A 118 30.993 9.922 16.076 1.00 0.39 H new ATOM 0 HB2 ASP A 118 32.851 9.145 18.359 1.00 0.47 H new ATOM 0 HB3 ASP A 118 33.263 10.258 17.069 1.00 0.47 H new ATOM 585 N GLU A 119 32.147 6.936 16.147 1.00 0.29 N ATOM 586 CA GLU A 119 32.678 5.860 15.303 1.00 0.26 C ATOM 587 C GLU A 119 31.952 5.751 13.973 1.00 0.24 C ATOM 588 O GLU A 119 32.503 5.735 12.882 1.00 0.32 O ATOM 589 CB GLU A 119 32.571 4.570 16.119 1.00 0.24 C ATOM 590 CG GLU A 119 33.429 3.388 15.661 1.00 0.29 C ATOM 591 CD GLU A 119 33.360 2.299 16.721 1.00 0.96 C ATOM 592 OE1 GLU A 119 32.256 1.855 17.034 1.00 1.75 O ATOM 593 OE2 GLU A 119 34.406 1.908 17.246 1.00 1.48 O ATOM 0 H GLU A 119 31.862 6.634 17.079 1.00 0.29 H new ATOM 0 HA GLU A 119 33.715 6.067 15.037 1.00 0.26 H new ATOM 0 HB2 GLU A 119 32.833 4.799 17.152 1.00 0.24 H new ATOM 0 HB3 GLU A 119 31.528 4.253 16.117 1.00 0.24 H new ATOM 0 HG2 GLU A 119 33.070 3.008 14.704 1.00 0.29 H new ATOM 0 HG3 GLU A 119 34.461 3.705 15.511 1.00 0.29 H new ATOM 600 N GLU A 120 30.629 5.746 14.158 1.00 0.22 N ATOM 601 CA GLU A 120 29.746 5.663 13.014 1.00 0.23 C ATOM 602 C GLU A 120 29.777 6.940 12.211 1.00 0.25 C ATOM 603 O GLU A 120 29.777 6.943 11.005 1.00 0.32 O ATOM 604 CB GLU A 120 28.344 5.412 13.514 1.00 0.23 C ATOM 605 CG GLU A 120 28.188 4.147 14.352 1.00 0.24 C ATOM 606 CD GLU A 120 27.823 2.994 13.453 1.00 0.35 C ATOM 607 OE1 GLU A 120 26.733 3.032 12.888 1.00 0.62 O ATOM 608 OE2 GLU A 120 28.617 2.063 13.348 1.00 0.68 O ATOM 0 H GLU A 120 30.165 5.797 15.065 1.00 0.22 H new ATOM 0 HA GLU A 120 30.074 4.851 12.365 1.00 0.23 H new ATOM 0 HB2 GLU A 120 28.025 6.268 14.109 1.00 0.23 H new ATOM 0 HB3 GLU A 120 27.672 5.351 12.658 1.00 0.23 H new ATOM 0 HG2 GLU A 120 29.116 3.931 14.881 1.00 0.24 H new ATOM 0 HG3 GLU A 120 27.417 4.291 15.108 1.00 0.24 H new ATOM 615 N VAL A 121 29.839 8.072 12.915 1.00 0.19 N ATOM 616 CA VAL A 121 30.027 9.369 12.240 1.00 0.19 C ATOM 617 C VAL A 121 31.221 9.417 11.265 1.00 0.20 C ATOM 618 O VAL A 121 31.205 9.997 10.189 1.00 0.23 O ATOM 619 CB VAL A 121 30.098 10.406 13.365 1.00 0.18 C ATOM 620 CG1 VAL A 121 30.419 11.807 12.920 1.00 0.44 C ATOM 621 CG2 VAL A 121 28.793 10.419 14.146 1.00 0.44 C ATOM 0 H VAL A 121 29.764 8.124 13.931 1.00 0.19 H new ATOM 0 HA VAL A 121 29.195 9.575 11.567 1.00 0.19 H new ATOM 0 HB VAL A 121 30.933 10.089 13.989 1.00 0.18 H new ATOM 0 HG11 VAL A 121 30.447 12.467 13.787 1.00 0.44 H new ATOM 0 HG12 VAL A 121 31.390 11.818 12.424 1.00 0.44 H new ATOM 0 HG13 VAL A 121 29.653 12.153 12.226 1.00 0.44 H new ATOM 0 HG21 VAL A 121 28.854 11.160 14.944 1.00 0.44 H new ATOM 0 HG22 VAL A 121 27.971 10.673 13.477 1.00 0.44 H new ATOM 0 HG23 VAL A 121 28.618 9.434 14.578 1.00 0.44 H new ATOM 631 N ASP A 122 32.255 8.685 11.692 1.00 0.18 N ATOM 632 CA ASP A 122 33.340 8.486 10.734 1.00 0.18 C ATOM 633 C ASP A 122 32.914 7.680 9.522 1.00 0.19 C ATOM 634 O ASP A 122 33.185 8.026 8.381 1.00 0.22 O ATOM 635 CB ASP A 122 34.558 7.845 11.401 1.00 0.21 C ATOM 636 CG ASP A 122 35.152 8.788 12.433 1.00 0.33 C ATOM 637 OD1 ASP A 122 35.628 9.863 12.068 1.00 1.29 O ATOM 638 OD2 ASP A 122 35.141 8.451 13.612 1.00 0.80 O ATOM 0 H ASP A 122 32.362 8.255 12.611 1.00 0.18 H new ATOM 0 HA ASP A 122 33.617 9.478 10.377 1.00 0.18 H new ATOM 0 HB2 ASP A 122 34.269 6.909 11.878 1.00 0.21 H new ATOM 0 HB3 ASP A 122 35.307 7.601 10.648 1.00 0.21 H new ATOM 643 N GLU A 123 32.175 6.599 9.796 1.00 0.18 N ATOM 644 CA GLU A 123 31.507 5.907 8.685 1.00 0.19 C ATOM 645 C GLU A 123 30.574 6.796 7.866 1.00 0.17 C ATOM 646 O GLU A 123 30.384 6.616 6.672 1.00 0.18 O ATOM 647 CB GLU A 123 30.758 4.665 9.178 1.00 0.20 C ATOM 648 CG GLU A 123 30.167 3.827 8.037 1.00 1.72 C ATOM 649 CD GLU A 123 29.380 2.645 8.562 1.00 2.29 C ATOM 650 OE1 GLU A 123 29.888 1.935 9.424 1.00 3.19 O ATOM 651 OE2 GLU A 123 28.272 2.415 8.081 1.00 2.51 O ATOM 0 H GLU A 123 32.027 6.200 10.723 1.00 0.18 H new ATOM 0 HA GLU A 123 32.309 5.606 8.012 1.00 0.19 H new ATOM 0 HB2 GLU A 123 31.439 4.045 9.761 1.00 0.20 H new ATOM 0 HB3 GLU A 123 29.955 4.974 9.848 1.00 0.20 H new ATOM 0 HG2 GLU A 123 29.519 4.453 7.424 1.00 1.72 H new ATOM 0 HG3 GLU A 123 30.971 3.472 7.392 1.00 1.72 H new ATOM 658 N MET A 124 30.036 7.819 8.537 1.00 0.14 N ATOM 659 CA MET A 124 29.264 8.818 7.821 1.00 0.12 C ATOM 660 C MET A 124 30.106 9.531 6.829 1.00 0.09 C ATOM 661 O MET A 124 29.640 9.701 5.723 1.00 0.09 O ATOM 662 CB MET A 124 28.653 9.863 8.728 1.00 0.11 C ATOM 663 CG MET A 124 27.383 9.411 9.417 1.00 0.17 C ATOM 664 SD MET A 124 27.342 7.697 9.894 1.00 1.63 S ATOM 665 CE MET A 124 26.554 8.030 11.450 1.00 1.81 C ATOM 0 H MET A 124 30.120 7.969 9.542 1.00 0.14 H new ATOM 0 HA MET A 124 28.464 8.262 7.333 1.00 0.12 H new ATOM 0 HB2 MET A 124 29.385 10.145 9.485 1.00 0.11 H new ATOM 0 HB3 MET A 124 28.439 10.757 8.143 1.00 0.11 H new ATOM 0 HG2 MET A 124 27.236 10.022 10.308 1.00 0.17 H new ATOM 0 HG3 MET A 124 26.541 9.606 8.753 1.00 0.17 H new ATOM 0 HE1 MET A 124 26.175 7.099 11.873 1.00 1.81 H new ATOM 0 HE2 MET A 124 27.276 8.473 12.136 1.00 1.81 H new ATOM 0 HE3 MET A 124 25.726 8.723 11.298 1.00 1.81 H new ATOM 675 N ILE A 125 31.346 9.887 7.217 1.00 0.09 N ATOM 676 CA ILE A 125 32.244 10.399 6.178 1.00 0.07 C ATOM 677 C ILE A 125 32.331 9.422 5.039 1.00 0.08 C ATOM 678 O ILE A 125 32.189 9.778 3.903 1.00 0.08 O ATOM 679 CB ILE A 125 33.654 10.732 6.700 1.00 0.07 C ATOM 680 CG1 ILE A 125 33.537 11.877 7.694 1.00 0.06 C ATOM 681 CG2 ILE A 125 34.604 11.142 5.561 1.00 0.09 C ATOM 682 CD1 ILE A 125 34.878 12.481 8.118 1.00 0.07 C ATOM 0 H ILE A 125 31.723 9.836 8.164 1.00 0.09 H new ATOM 0 HA ILE A 125 31.812 11.337 5.830 1.00 0.07 H new ATOM 0 HB ILE A 125 34.070 9.842 7.172 1.00 0.07 H new ATOM 0 HG12 ILE A 125 32.920 12.662 7.256 1.00 0.06 H new ATOM 0 HG13 ILE A 125 33.015 11.520 8.582 1.00 0.06 H new ATOM 0 HG21 ILE A 125 35.588 11.369 5.972 1.00 0.09 H new ATOM 0 HG22 ILE A 125 34.689 10.324 4.846 1.00 0.09 H new ATOM 0 HG23 ILE A 125 34.209 12.024 5.058 1.00 0.09 H new ATOM 0 HD11 ILE A 125 34.705 13.290 8.827 1.00 0.07 H new ATOM 0 HD12 ILE A 125 35.491 11.712 8.588 1.00 0.07 H new ATOM 0 HD13 ILE A 125 35.395 12.871 7.241 1.00 0.07 H new ATOM 694 N ARG A 126 32.509 8.153 5.370 1.00 0.13 N ATOM 695 CA ARG A 126 32.610 7.217 4.248 1.00 0.15 C ATOM 696 C ARG A 126 31.399 7.162 3.305 1.00 0.10 C ATOM 697 O ARG A 126 31.492 7.360 2.099 1.00 0.09 O ATOM 698 CB ARG A 126 33.014 5.868 4.839 1.00 0.22 C ATOM 699 CG ARG A 126 33.010 4.731 3.837 1.00 0.47 C ATOM 700 CD ARG A 126 31.684 3.948 3.792 1.00 0.81 C ATOM 701 NE ARG A 126 31.314 3.616 2.412 1.00 1.67 N ATOM 702 CZ ARG A 126 32.058 2.738 1.715 1.00 2.87 C ATOM 703 NH1 ARG A 126 33.086 2.121 2.310 1.00 3.16 N ATOM 704 NH2 ARG A 126 31.768 2.518 0.433 1.00 4.42 N ATOM 0 H ARG A 126 32.582 7.766 6.311 1.00 0.13 H new ATOM 0 HA ARG A 126 33.371 7.577 3.556 1.00 0.15 H new ATOM 0 HB2 ARG A 126 34.011 5.956 5.270 1.00 0.22 H new ATOM 0 HB3 ARG A 126 32.335 5.622 5.655 1.00 0.22 H new ATOM 0 HG2 ARG A 126 33.218 5.132 2.845 1.00 0.47 H new ATOM 0 HG3 ARG A 126 33.820 4.043 4.079 1.00 0.47 H new ATOM 0 HD2 ARG A 126 31.778 3.033 4.377 1.00 0.81 H new ATOM 0 HD3 ARG A 126 30.893 4.540 4.252 1.00 0.81 H new ATOM 0 HE ARG A 126 30.496 4.049 1.983 1.00 1.67 H new ATOM 0 HH11 ARG A 126 33.302 2.317 3.287 1.00 3.16 H new ATOM 0 HH12 ARG A 126 33.653 1.454 1.786 1.00 3.16 H new ATOM 0 HH21 ARG A 126 30.991 3.012 -0.006 1.00 4.42 H new ATOM 0 HH22 ARG A 126 32.323 1.855 -0.109 1.00 4.42 H new ATOM 718 N GLU A 127 30.247 6.858 3.920 1.00 0.11 N ATOM 719 CA GLU A 127 29.003 6.692 3.163 1.00 0.09 C ATOM 720 C GLU A 127 28.522 7.969 2.496 1.00 0.09 C ATOM 721 O GLU A 127 27.811 8.013 1.497 1.00 0.12 O ATOM 722 CB GLU A 127 27.934 6.133 4.112 1.00 0.16 C ATOM 723 CG GLU A 127 26.627 5.676 3.449 1.00 0.26 C ATOM 724 CD GLU A 127 26.889 4.552 2.455 1.00 0.81 C ATOM 725 OE1 GLU A 127 27.486 3.537 2.838 1.00 0.98 O ATOM 726 OE2 GLU A 127 26.497 4.689 1.295 1.00 1.95 O ATOM 0 H GLU A 127 30.153 6.724 4.927 1.00 0.11 H new ATOM 0 HA GLU A 127 29.196 5.998 2.345 1.00 0.09 H new ATOM 0 HB2 GLU A 127 28.360 5.288 4.652 1.00 0.16 H new ATOM 0 HB3 GLU A 127 27.696 6.897 4.852 1.00 0.16 H new ATOM 0 HG2 GLU A 127 25.926 5.337 4.212 1.00 0.26 H new ATOM 0 HG3 GLU A 127 26.159 6.518 2.938 1.00 0.26 H new ATOM 733 N ALA A 128 28.922 9.063 3.145 1.00 0.08 N ATOM 734 CA ALA A 128 28.508 10.343 2.596 1.00 0.11 C ATOM 735 C ALA A 128 29.474 10.936 1.601 1.00 0.11 C ATOM 736 O ALA A 128 29.046 11.665 0.722 1.00 0.09 O ATOM 737 CB ALA A 128 28.243 11.347 3.702 1.00 0.11 C ATOM 0 H ALA A 128 29.491 9.090 3.991 1.00 0.08 H new ATOM 0 HA ALA A 128 27.590 10.130 2.049 1.00 0.11 H new ATOM 0 HB1 ALA A 128 27.935 12.297 3.265 1.00 0.11 H new ATOM 0 HB2 ALA A 128 27.452 10.973 4.351 1.00 0.11 H new ATOM 0 HB3 ALA A 128 29.152 11.494 4.285 1.00 0.11 H new ATOM 743 N ASP A 129 30.743 10.536 1.766 1.00 0.15 N ATOM 744 CA ASP A 129 31.813 11.025 0.904 1.00 0.20 C ATOM 745 C ASP A 129 31.988 10.137 -0.319 1.00 0.20 C ATOM 746 O ASP A 129 32.679 9.121 -0.320 1.00 0.24 O ATOM 747 CB ASP A 129 33.130 11.188 1.696 1.00 0.28 C ATOM 748 CG ASP A 129 34.165 11.873 0.803 1.00 1.08 C ATOM 749 OD1 ASP A 129 33.796 12.798 0.076 1.00 1.93 O ATOM 750 OD2 ASP A 129 35.328 11.482 0.853 1.00 1.71 O ATOM 0 H ASP A 129 31.046 9.879 2.485 1.00 0.15 H new ATOM 0 HA ASP A 129 31.529 12.013 0.540 1.00 0.20 H new ATOM 0 HB2 ASP A 129 32.958 11.779 2.595 1.00 0.28 H new ATOM 0 HB3 ASP A 129 33.498 10.214 2.020 1.00 0.28 H new ATOM 755 N ILE A 130 31.268 10.501 -1.374 1.00 0.18 N ATOM 756 CA ILE A 130 31.323 9.711 -2.609 1.00 0.19 C ATOM 757 C ILE A 130 32.338 10.244 -3.624 1.00 0.30 C ATOM 758 O ILE A 130 32.969 9.503 -4.390 1.00 0.45 O ATOM 759 CB ILE A 130 29.909 9.551 -3.222 1.00 0.09 C ATOM 760 CG1 ILE A 130 29.026 8.624 -2.378 1.00 0.10 C ATOM 761 CG2 ILE A 130 29.944 8.958 -4.636 1.00 0.06 C ATOM 762 CD1 ILE A 130 28.325 9.283 -1.198 1.00 0.13 C ATOM 0 H ILE A 130 30.654 11.315 -1.406 1.00 0.18 H new ATOM 0 HA ILE A 130 31.686 8.720 -2.335 1.00 0.19 H new ATOM 0 HB ILE A 130 29.500 10.561 -3.249 1.00 0.09 H new ATOM 0 HG12 ILE A 130 28.270 8.181 -3.026 1.00 0.10 H new ATOM 0 HG13 ILE A 130 29.642 7.807 -2.002 1.00 0.10 H new ATOM 0 HG21 ILE A 130 28.927 8.868 -5.018 1.00 0.06 H new ATOM 0 HG22 ILE A 130 30.521 9.612 -5.291 1.00 0.06 H new ATOM 0 HG23 ILE A 130 30.409 7.973 -4.606 1.00 0.06 H new ATOM 0 HD11 ILE A 130 27.727 8.541 -0.669 1.00 0.13 H new ATOM 0 HD12 ILE A 130 29.069 9.700 -0.520 1.00 0.13 H new ATOM 0 HD13 ILE A 130 27.676 10.081 -1.560 1.00 0.13 H new ATOM 774 N ASP A 131 32.454 11.567 -3.604 1.00 0.31 N ATOM 775 CA ASP A 131 33.440 12.262 -4.410 1.00 0.41 C ATOM 776 C ASP A 131 34.884 11.964 -3.981 1.00 0.65 C ATOM 777 O ASP A 131 35.790 11.818 -4.818 1.00 0.73 O ATOM 778 CB ASP A 131 33.044 13.758 -4.484 1.00 0.32 C ATOM 779 CG ASP A 131 33.174 14.478 -3.141 1.00 0.39 C ATOM 780 OD1 ASP A 131 34.117 14.194 -2.404 1.00 1.15 O ATOM 781 OD2 ASP A 131 32.328 15.321 -2.850 1.00 1.08 O ATOM 0 H ASP A 131 31.871 12.179 -3.033 1.00 0.31 H new ATOM 0 HA ASP A 131 33.433 11.882 -5.432 1.00 0.41 H new ATOM 0 HB2 ASP A 131 33.673 14.258 -5.221 1.00 0.32 H new ATOM 0 HB3 ASP A 131 32.015 13.839 -4.835 1.00 0.32 H new ATOM 786 N GLY A 132 35.036 11.745 -2.663 1.00 0.76 N ATOM 787 CA GLY A 132 36.391 11.504 -2.188 1.00 1.00 C ATOM 788 C GLY A 132 37.245 12.762 -2.112 1.00 0.97 C ATOM 789 O GLY A 132 38.271 12.880 -2.787 1.00 1.15 O ATOM 0 H GLY A 132 34.295 11.731 -1.962 1.00 0.76 H new ATOM 0 HA2 GLY A 132 36.344 11.047 -1.200 1.00 1.00 H new ATOM 0 HA3 GLY A 132 36.876 10.786 -2.849 1.00 1.00 H new ATOM 793 N ASP A 133 36.803 13.648 -1.208 1.00 0.75 N ATOM 794 CA ASP A 133 37.538 14.893 -0.943 1.00 0.73 C ATOM 795 C ASP A 133 38.011 15.035 0.522 1.00 0.44 C ATOM 796 O ASP A 133 38.833 15.895 0.855 1.00 0.36 O ATOM 797 CB ASP A 133 36.689 16.115 -1.410 1.00 0.86 C ATOM 798 CG ASP A 133 35.510 16.313 -0.472 1.00 1.64 C ATOM 799 OD1 ASP A 133 35.306 15.458 0.375 1.00 2.01 O ATOM 800 OD2 ASP A 133 34.814 17.319 -0.599 1.00 2.49 O ATOM 0 H ASP A 133 35.954 13.529 -0.656 1.00 0.75 H new ATOM 0 HA ASP A 133 38.458 14.858 -1.526 1.00 0.73 H new ATOM 0 HB2 ASP A 133 37.307 17.013 -1.427 1.00 0.86 H new ATOM 0 HB3 ASP A 133 36.333 15.954 -2.427 1.00 0.86 H new ATOM 805 N GLY A 134 37.482 14.124 1.372 1.00 0.31 N ATOM 806 CA GLY A 134 37.740 14.195 2.812 1.00 0.06 C ATOM 807 C GLY A 134 36.778 15.049 3.637 1.00 0.07 C ATOM 808 O GLY A 134 37.116 15.476 4.743 1.00 0.14 O ATOM 0 H GLY A 134 36.886 13.348 1.084 1.00 0.31 H new ATOM 0 HA2 GLY A 134 37.724 13.181 3.212 1.00 0.06 H new ATOM 0 HA3 GLY A 134 38.749 14.580 2.959 1.00 0.06 H new ATOM 812 N GLN A 135 35.592 15.298 3.057 1.00 0.08 N ATOM 813 CA GLN A 135 34.551 16.196 3.572 1.00 0.14 C ATOM 814 C GLN A 135 33.214 15.719 3.027 1.00 0.15 C ATOM 815 O GLN A 135 33.160 14.910 2.107 1.00 0.19 O ATOM 816 CB GLN A 135 34.805 17.668 3.172 1.00 0.20 C ATOM 817 CG GLN A 135 36.068 18.235 3.817 1.00 0.36 C ATOM 818 CD GLN A 135 36.422 19.575 3.173 1.00 0.49 C ATOM 819 OE1 GLN A 135 36.366 20.628 3.796 1.00 0.61 O ATOM 820 NE2 GLN A 135 36.788 19.457 1.884 1.00 1.71 N ATOM 0 H GLN A 135 35.323 14.858 2.177 1.00 0.08 H new ATOM 0 HA GLN A 135 34.558 16.166 4.662 1.00 0.14 H new ATOM 0 HB2 GLN A 135 34.891 17.738 2.088 1.00 0.20 H new ATOM 0 HB3 GLN A 135 33.947 18.274 3.463 1.00 0.20 H new ATOM 0 HG2 GLN A 135 35.913 18.366 4.888 1.00 0.36 H new ATOM 0 HG3 GLN A 135 36.894 17.534 3.698 1.00 0.36 H new ATOM 0 HE21 GLN A 135 36.807 18.538 1.441 1.00 1.71 H new ATOM 0 HE22 GLN A 135 37.046 20.286 1.349 1.00 1.71 H new ATOM 829 N VAL A 136 32.174 16.212 3.693 1.00 0.20 N ATOM 830 CA VAL A 136 30.874 15.772 3.224 1.00 0.21 C ATOM 831 C VAL A 136 30.169 16.981 2.664 1.00 0.30 C ATOM 832 O VAL A 136 29.959 17.965 3.374 1.00 0.35 O ATOM 833 CB VAL A 136 30.091 15.174 4.395 1.00 0.14 C ATOM 834 CG1 VAL A 136 28.698 14.735 3.951 1.00 0.12 C ATOM 835 CG2 VAL A 136 30.878 14.065 5.103 1.00 0.09 C ATOM 0 H VAL A 136 32.196 16.855 4.484 1.00 0.20 H new ATOM 0 HA VAL A 136 30.963 15.005 2.455 1.00 0.21 H new ATOM 0 HB VAL A 136 29.950 15.954 5.143 1.00 0.14 H new ATOM 0 HG11 VAL A 136 28.161 14.313 4.801 1.00 0.12 H new ATOM 0 HG12 VAL A 136 28.151 15.596 3.567 1.00 0.12 H new ATOM 0 HG13 VAL A 136 28.786 13.982 3.168 1.00 0.12 H new ATOM 0 HG21 VAL A 136 30.286 13.668 5.928 1.00 0.09 H new ATOM 0 HG22 VAL A 136 31.096 13.265 4.395 1.00 0.09 H new ATOM 0 HG23 VAL A 136 31.812 14.472 5.490 1.00 0.09 H new ATOM 845 N ASN A 137 29.830 16.916 1.389 1.00 0.35 N ATOM 846 CA ASN A 137 29.115 18.088 0.903 1.00 0.46 C ATOM 847 C ASN A 137 27.618 17.860 0.666 1.00 0.46 C ATOM 848 O ASN A 137 27.035 16.805 0.889 1.00 0.77 O ATOM 849 CB ASN A 137 29.899 18.732 -0.264 1.00 0.55 C ATOM 850 CG ASN A 137 30.063 17.745 -1.397 1.00 1.43 C ATOM 851 OD1 ASN A 137 29.208 16.897 -1.582 1.00 1.43 O ATOM 852 ND2 ASN A 137 31.162 17.890 -2.137 1.00 2.45 N ATOM 0 H ASN A 137 30.010 16.157 0.731 1.00 0.35 H new ATOM 0 HA ASN A 137 29.086 18.831 1.700 1.00 0.46 H new ATOM 0 HB2 ASN A 137 29.373 19.618 -0.619 1.00 0.55 H new ATOM 0 HB3 ASN A 137 30.878 19.061 0.085 1.00 0.55 H new ATOM 0 HD21 ASN A 137 31.333 17.264 -2.924 1.00 2.45 H new ATOM 0 HD22 ASN A 137 31.832 18.627 -1.917 1.00 2.45 H new ATOM 859 N TYR A 138 26.927 18.931 0.215 1.00 0.42 N ATOM 860 CA TYR A 138 25.468 18.828 -0.021 1.00 0.38 C ATOM 861 C TYR A 138 25.083 17.929 -1.186 1.00 0.37 C ATOM 862 O TYR A 138 24.022 17.292 -1.253 1.00 0.31 O ATOM 863 CB TYR A 138 24.826 20.213 -0.251 1.00 0.43 C ATOM 864 CG TYR A 138 23.399 20.106 -0.780 1.00 0.33 C ATOM 865 CD1 TYR A 138 22.396 19.538 0.031 1.00 1.03 C ATOM 866 CD2 TYR A 138 23.112 20.554 -2.088 1.00 0.99 C ATOM 867 CE1 TYR A 138 21.083 19.444 -0.453 1.00 0.86 C ATOM 868 CE2 TYR A 138 21.801 20.456 -2.581 1.00 1.16 C ATOM 869 CZ TYR A 138 20.797 19.927 -1.745 1.00 0.40 C ATOM 870 OH TYR A 138 19.480 19.904 -2.192 1.00 20.00 O ATOM 0 H TYR A 138 27.335 19.844 0.013 1.00 0.42 H new ATOM 0 HA TYR A 138 25.086 18.374 0.893 1.00 0.38 H new ATOM 0 HB2 TYR A 138 24.824 20.771 0.686 1.00 0.43 H new ATOM 0 HB3 TYR A 138 25.432 20.780 -0.958 1.00 0.43 H new ATOM 0 HD1 TYR A 138 22.637 19.177 1.020 1.00 1.03 H new ATOM 0 HD2 TYR A 138 23.895 20.969 -2.705 1.00 0.99 H new ATOM 0 HE1 TYR A 138 20.304 19.008 0.155 1.00 0.86 H new ATOM 0 HE2 TYR A 138 21.566 20.780 -3.584 1.00 1.16 H new ATOM 0 HH TYR A 138 19.436 20.269 -3.100 1.00 20.00 H new ATOM 880 N GLU A 139 25.997 17.998 -2.155 1.00 0.47 N ATOM 881 CA GLU A 139 25.810 17.192 -3.356 1.00 0.48 C ATOM 882 C GLU A 139 25.802 15.742 -3.006 1.00 0.39 C ATOM 883 O GLU A 139 24.910 14.973 -3.353 1.00 0.35 O ATOM 884 CB GLU A 139 26.880 17.504 -4.413 1.00 0.52 C ATOM 885 CG GLU A 139 27.135 19.007 -4.614 1.00 1.36 C ATOM 886 CD GLU A 139 25.817 19.774 -4.546 1.00 1.39 C ATOM 887 OE1 GLU A 139 24.914 19.522 -5.351 1.00 0.77 O ATOM 888 OE2 GLU A 139 25.664 20.590 -3.640 1.00 2.90 O ATOM 0 H GLU A 139 26.837 18.576 -2.135 1.00 0.47 H new ATOM 0 HA GLU A 139 24.844 17.447 -3.792 1.00 0.48 H new ATOM 0 HB2 GLU A 139 27.814 17.022 -4.124 1.00 0.52 H new ATOM 0 HB3 GLU A 139 26.576 17.066 -5.364 1.00 0.52 H new ATOM 0 HG2 GLU A 139 27.819 19.374 -3.848 1.00 1.36 H new ATOM 0 HG3 GLU A 139 27.615 19.177 -5.578 1.00 1.36 H new ATOM 895 N GLU A 140 26.816 15.433 -2.209 1.00 0.40 N ATOM 896 CA GLU A 140 26.951 14.134 -1.597 1.00 0.34 C ATOM 897 C GLU A 140 25.846 13.787 -0.639 1.00 0.33 C ATOM 898 O GLU A 140 25.416 12.654 -0.559 1.00 0.31 O ATOM 899 CB GLU A 140 28.248 14.101 -0.875 1.00 0.37 C ATOM 900 CG GLU A 140 29.449 13.902 -1.787 1.00 1.00 C ATOM 901 CD GLU A 140 30.691 13.714 -0.920 1.00 1.49 C ATOM 902 OE1 GLU A 140 30.654 14.101 0.247 1.00 1.46 O ATOM 903 OE2 GLU A 140 31.676 13.179 -1.413 1.00 2.77 O ATOM 0 H GLU A 140 27.566 16.083 -1.973 1.00 0.40 H new ATOM 0 HA GLU A 140 26.900 13.394 -2.396 1.00 0.34 H new ATOM 0 HB2 GLU A 140 28.371 15.034 -0.324 1.00 0.37 H new ATOM 0 HB3 GLU A 140 28.224 13.297 -0.139 1.00 0.37 H new ATOM 0 HG2 GLU A 140 29.299 13.032 -2.427 1.00 1.00 H new ATOM 0 HG3 GLU A 140 29.573 14.763 -2.444 1.00 1.00 H new ATOM 910 N PHE A 141 25.292 14.806 0.007 1.00 0.36 N ATOM 911 CA PHE A 141 24.100 14.550 0.823 1.00 0.36 C ATOM 912 C PHE A 141 22.971 13.918 0.021 1.00 0.36 C ATOM 913 O PHE A 141 22.198 13.064 0.463 1.00 0.38 O ATOM 914 CB PHE A 141 23.623 15.874 1.406 1.00 0.37 C ATOM 915 CG PHE A 141 22.795 15.710 2.650 1.00 0.28 C ATOM 916 CD1 PHE A 141 21.392 15.574 2.564 1.00 0.13 C ATOM 917 CD2 PHE A 141 23.461 15.741 3.892 1.00 0.35 C ATOM 918 CE1 PHE A 141 20.639 15.509 3.752 1.00 0.04 C ATOM 919 CE2 PHE A 141 22.710 15.673 5.078 1.00 0.27 C ATOM 920 CZ PHE A 141 21.305 15.569 4.996 1.00 0.12 C ATOM 0 H PHE A 141 25.623 15.771 -0.010 1.00 0.36 H new ATOM 0 HA PHE A 141 24.372 13.845 1.609 1.00 0.36 H new ATOM 0 HB2 PHE A 141 24.489 16.496 1.633 1.00 0.37 H new ATOM 0 HB3 PHE A 141 23.037 16.404 0.655 1.00 0.37 H new ATOM 0 HD1 PHE A 141 20.904 15.521 1.602 1.00 0.13 H new ATOM 0 HD2 PHE A 141 24.538 15.816 3.932 1.00 0.35 H new ATOM 0 HE1 PHE A 141 19.564 15.414 3.712 1.00 0.04 H new ATOM 0 HE2 PHE A 141 23.202 15.700 6.039 1.00 0.27 H new ATOM 0 HZ PHE A 141 20.725 15.534 5.906 1.00 0.12 H new ATOM 930 N VAL A 142 22.875 14.444 -1.217 1.00 0.35 N ATOM 931 CA VAL A 142 21.999 13.836 -2.209 1.00 0.35 C ATOM 932 C VAL A 142 22.501 12.479 -2.649 1.00 0.34 C ATOM 933 O VAL A 142 21.726 11.537 -2.692 1.00 0.35 O ATOM 934 CB VAL A 142 21.797 14.785 -3.405 1.00 0.36 C ATOM 935 CG1 VAL A 142 20.874 14.232 -4.495 1.00 0.40 C ATOM 936 CG2 VAL A 142 21.305 16.148 -2.920 1.00 0.31 C ATOM 0 H VAL A 142 23.384 15.268 -1.538 1.00 0.35 H new ATOM 0 HA VAL A 142 21.028 13.671 -1.741 1.00 0.35 H new ATOM 0 HB VAL A 142 22.774 14.890 -3.876 1.00 0.36 H new ATOM 0 HG11 VAL A 142 20.785 14.961 -5.300 1.00 0.40 H new ATOM 0 HG12 VAL A 142 21.291 13.305 -4.889 1.00 0.40 H new ATOM 0 HG13 VAL A 142 19.889 14.036 -4.072 1.00 0.40 H new ATOM 0 HG21 VAL A 142 21.166 16.810 -3.775 1.00 0.31 H new ATOM 0 HG22 VAL A 142 20.357 16.027 -2.397 1.00 0.31 H new ATOM 0 HG23 VAL A 142 22.041 16.580 -2.242 1.00 0.31 H new ATOM 946 N GLN A 143 23.786 12.410 -2.966 1.00 0.31 N ATOM 947 CA GLN A 143 24.340 11.152 -3.449 1.00 0.27 C ATOM 948 C GLN A 143 24.242 9.984 -2.464 1.00 0.30 C ATOM 949 O GLN A 143 24.131 8.833 -2.861 1.00 0.31 O ATOM 950 CB GLN A 143 25.767 11.403 -3.938 1.00 0.25 C ATOM 951 CG GLN A 143 26.351 10.262 -4.767 1.00 0.22 C ATOM 952 CD GLN A 143 26.190 10.441 -6.271 1.00 0.40 C ATOM 953 OE1 GLN A 143 27.193 9.855 -6.927 1.00 0.82 O flip ATOM 954 NE2 GLN A 143 25.256 11.012 -6.843 1.00 1.57 N flip ATOM 0 H GLN A 143 24.448 13.184 -2.901 1.00 0.31 H new ATOM 0 HA GLN A 143 23.720 10.816 -4.280 1.00 0.27 H new ATOM 0 HB2 GLN A 143 25.780 12.315 -4.535 1.00 0.25 H new ATOM 0 HB3 GLN A 143 26.410 11.577 -3.075 1.00 0.25 H new ATOM 0 HG2 GLN A 143 27.412 10.164 -4.535 1.00 0.22 H new ATOM 0 HG3 GLN A 143 25.872 9.329 -4.470 1.00 0.22 H new ATOM 0 HE21 GLN A 143 24.512 11.445 -6.296 1.00 1.57 H new ATOM 0 HE22 GLN A 143 25.229 11.050 -7.862 1.00 1.57 H new ATOM 963 N MET A 144 24.203 10.330 -1.174 1.00 0.32 N ATOM 964 CA MET A 144 24.121 9.325 -0.119 1.00 0.34 C ATOM 965 C MET A 144 22.726 8.735 -0.052 1.00 0.34 C ATOM 966 O MET A 144 22.464 7.538 -0.129 1.00 0.38 O ATOM 967 CB MET A 144 24.467 9.977 1.218 1.00 0.33 C ATOM 968 CG MET A 144 24.528 9.014 2.406 1.00 0.35 C ATOM 969 SD MET A 144 23.917 9.773 3.925 1.00 0.27 S ATOM 970 CE MET A 144 24.702 11.385 3.742 1.00 0.79 C ATOM 0 H MET A 144 24.227 11.293 -0.840 1.00 0.32 H new ATOM 0 HA MET A 144 24.825 8.522 -0.336 1.00 0.34 H new ATOM 0 HB2 MET A 144 25.431 10.477 1.124 1.00 0.33 H new ATOM 0 HB3 MET A 144 23.728 10.749 1.432 1.00 0.33 H new ATOM 0 HG2 MET A 144 23.938 8.125 2.182 1.00 0.35 H new ATOM 0 HG3 MET A 144 25.557 8.685 2.554 1.00 0.35 H new ATOM 0 HE1 MET A 144 25.119 11.697 4.699 1.00 0.79 H new ATOM 0 HE2 MET A 144 25.500 11.319 3.002 1.00 0.79 H new ATOM 0 HE3 MET A 144 23.962 12.115 3.414 1.00 0.79 H new ATOM 980 N MET A 145 21.760 9.655 0.064 1.00 0.31 N ATOM 981 CA MET A 145 20.393 9.138 0.139 1.00 0.31 C ATOM 982 C MET A 145 19.829 8.688 -1.188 1.00 0.35 C ATOM 983 O MET A 145 19.269 7.612 -1.347 1.00 0.36 O ATOM 984 CB MET A 145 19.488 10.178 0.780 1.00 0.29 C ATOM 985 CG MET A 145 20.002 10.457 2.182 1.00 0.26 C ATOM 986 SD MET A 145 19.440 12.020 2.837 1.00 0.24 S ATOM 987 CE MET A 145 20.786 12.159 4.020 1.00 0.19 C ATOM 0 H MET A 145 21.879 10.667 0.105 1.00 0.31 H new ATOM 0 HA MET A 145 20.435 8.240 0.756 1.00 0.31 H new ATOM 0 HB2 MET A 145 19.483 11.093 0.188 1.00 0.29 H new ATOM 0 HB3 MET A 145 18.460 9.816 0.817 1.00 0.29 H new ATOM 0 HG2 MET A 145 19.681 9.655 2.846 1.00 0.26 H new ATOM 0 HG3 MET A 145 21.092 10.445 2.172 1.00 0.26 H new ATOM 0 HE1 MET A 145 20.469 12.775 4.862 1.00 0.19 H new ATOM 0 HE2 MET A 145 21.059 11.167 4.379 1.00 0.19 H new ATOM 0 HE3 MET A 145 21.648 12.620 3.538 1.00 0.19 H new ATOM 997 N THR A 146 19.959 9.605 -2.145 1.00 0.40 N ATOM 998 CA THR A 146 19.538 9.292 -3.507 1.00 0.46 C ATOM 999 C THR A 146 20.301 8.127 -4.091 1.00 0.56 C ATOM 1000 O THR A 146 19.705 7.150 -4.526 1.00 0.82 O ATOM 1001 CB THR A 146 19.688 10.504 -4.430 1.00 0.40 C ATOM 1002 OG1 THR A 146 19.292 11.701 -3.746 1.00 0.52 O ATOM 1003 CG2 THR A 146 18.977 10.354 -5.777 1.00 0.42 C ATOM 0 H THR A 146 20.340 10.541 -2.010 1.00 0.40 H new ATOM 0 HA THR A 146 18.486 9.015 -3.440 1.00 0.46 H new ATOM 0 HB THR A 146 20.746 10.574 -4.682 1.00 0.40 H new ATOM 0 HG1 THR A 146 20.045 12.040 -3.218 1.00 0.52 H new ATOM 0 HG21 THR A 146 19.131 11.254 -6.372 1.00 0.42 H new ATOM 0 HG22 THR A 146 19.383 9.493 -6.309 1.00 0.42 H new ATOM 0 HG23 THR A 146 17.910 10.207 -5.611 1.00 0.42 H new ATOM 1011 N ALA A 147 21.631 8.278 -4.100 1.00 0.46 N ATOM 1012 CA ALA A 147 22.483 7.246 -4.691 1.00 0.53 C ATOM 1013 C ALA A 147 22.113 6.958 -6.139 1.00 0.74 C ATOM 1014 O ALA A 147 21.347 7.703 -6.760 1.00 1.28 O ATOM 1015 CB ALA A 147 22.482 5.978 -3.818 1.00 1.25 C ATOM 0 H ALA A 147 22.127 9.082 -3.716 1.00 0.46 H new ATOM 0 HA ALA A 147 23.504 7.626 -4.715 1.00 0.53 H new ATOM 0 HB1 ALA A 147 23.121 5.222 -4.274 1.00 1.25 H new ATOM 0 HB2 ALA A 147 22.859 6.220 -2.824 1.00 1.25 H new ATOM 0 HB3 ALA A 147 21.466 5.593 -3.737 1.00 1.25 H new ATOM 1021 N LYS A 148 22.664 5.847 -6.662 1.00 0.73 N ATOM 1022 CA LYS A 148 22.403 5.459 -8.047 1.00 1.42 C ATOM 1023 C LYS A 148 22.661 3.975 -8.286 1.00 1.99 C ATOM 1024 O LYS A 148 23.126 3.309 -7.360 1.00 20.00 O ATOM 1025 CB LYS A 148 23.267 6.279 -9.011 1.00 1.41 C ATOM 1026 CG LYS A 148 22.495 6.981 -10.134 1.00 1.57 C ATOM 1027 CD LYS A 148 21.819 8.262 -9.657 1.00 0.54 C ATOM 1028 CE LYS A 148 21.281 9.127 -10.784 1.00 1.53 C ATOM 1029 NZ LYS A 148 20.895 10.424 -10.217 1.00 2.26 N ATOM 1030 OXT LYS A 148 22.408 3.493 -9.398 1.00 20.00 O ATOM 0 H LYS A 148 23.282 5.216 -6.151 1.00 0.73 H new ATOM 0 HA LYS A 148 21.348 5.659 -8.234 1.00 1.42 H new ATOM 0 HB2 LYS A 148 23.810 7.031 -8.439 1.00 1.41 H new ATOM 0 HB3 LYS A 148 24.011 5.620 -9.459 1.00 1.41 H new ATOM 0 HG2 LYS A 148 23.178 7.215 -10.950 1.00 1.57 H new ATOM 0 HG3 LYS A 148 21.742 6.302 -10.534 1.00 1.57 H new ATOM 0 HD2 LYS A 148 20.999 8.002 -8.988 1.00 0.54 H new ATOM 0 HD3 LYS A 148 22.533 8.844 -9.074 1.00 0.54 H new ATOM 0 HE2 LYS A 148 22.038 9.259 -11.557 1.00 1.53 H new ATOM 0 HE3 LYS A 148 20.424 8.647 -11.256 1.00 1.53 H new ATOM 0 HZ1 LYS A 148 20.523 11.036 -10.971 1.00 2.26 H new ATOM 0 HZ2 LYS A 148 20.162 10.282 -9.493 1.00 2.26 H new ATOM 0 HZ3 LYS A 148 21.726 10.875 -9.784 1.00 2.26 H new