USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 402 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: B 120 HIS : no HE2:sc= -0.252 K(o=-0.14,f=-1) USER MOD Set 1.2: B 123 GLN : amide:sc= 0.116 X(o=-0.14,f=-0.37) USER MOD Set 2.1: A 120 HIS : no HE2:sc= -0.0944 K(o=-0.007,f=-0.89) USER MOD Set 2.2: A 123 GLN : amide:sc= 0.0874 X(o=-0.007,f=-0.18) USER MOD Single : A 108 MET CE :methyl 141:sc= -0.703 (180deg=-2.68) USER MOD Single : A 111 LYS NZ :NH3+ 153:sc= 1.09 (180deg=1.07) USER MOD Single : A 113 SER OG : rot 88:sc= 0.892 USER MOD Single : A 117 SER OG : rot 100:sc= 1.31 USER MOD Single : A 119 THR OG1 : rot 180:sc= 0 USER MOD Single : A 122 MET CE :methyl 177:sc= -5.94! (180deg=-6.16!) USER MOD Single : A 126 THR OG1 : rot 85:sc= 1.21 USER MOD Single : B 108 MET CE :methyl 141:sc= -0.574 (180deg=-2.63) USER MOD Single : B 111 LYS NZ :NH3+ 150:sc= 1.18 (180deg=0.992) USER MOD Single : B 113 SER OG : rot 88:sc= 0.967 USER MOD Single : B 117 SER OG : rot 98:sc= 1.31 USER MOD Single : B 119 THR OG1 : rot 180:sc= 0 USER MOD Single : B 122 MET CE :methyl -179:sc= -6.1! (180deg=-6.16!) USER MOD Single : B 126 THR OG1 : rot 82:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 104 -12.959 2.713 0.599 1.00 2.70 N ATOM 88 CA LEU A 104 -12.581 2.422 1.978 1.00 2.55 C ATOM 89 C LEU A 104 -12.694 0.924 2.312 1.00 2.53 C ATOM 90 O LEU A 104 -11.714 0.318 2.750 1.00 2.25 O ATOM 91 CB LEU A 104 -13.435 3.262 2.938 1.00 2.85 C ATOM 92 CG LEU A 104 -13.213 2.996 4.427 1.00 2.83 C ATOM 93 CD1 LEU A 104 -11.775 3.297 4.813 1.00 2.46 C ATOM 94 CD2 LEU A 104 -14.174 3.831 5.256 1.00 3.18 C ATOM 0 HA LEU A 104 -11.531 2.690 2.099 1.00 2.55 H new ATOM 0 HB2 LEU A 104 -13.238 4.316 2.743 1.00 2.85 H new ATOM 0 HB3 LEU A 104 -14.486 3.086 2.709 1.00 2.85 H new ATOM 0 HG LEU A 104 -13.406 1.942 4.626 1.00 2.83 H new ATOM 0 HD11 LEU A 104 -11.635 3.102 5.876 1.00 2.46 H new ATOM 0 HD12 LEU A 104 -11.103 2.662 4.236 1.00 2.46 H new ATOM 0 HD13 LEU A 104 -11.554 4.344 4.604 1.00 2.46 H new ATOM 0 HD21 LEU A 104 -14.007 3.634 6.315 1.00 3.18 H new ATOM 0 HD22 LEU A 104 -14.005 4.889 5.053 1.00 3.18 H new ATOM 0 HD23 LEU A 104 -15.200 3.571 4.996 1.00 3.18 H new ATOM 106 N PRO A 105 -13.876 0.293 2.121 1.00 2.88 N ATOM 107 CA PRO A 105 -14.063 -1.129 2.434 1.00 2.95 C ATOM 108 C PRO A 105 -13.154 -2.032 1.601 1.00 2.65 C ATOM 109 O PRO A 105 -12.780 -3.123 2.034 1.00 2.62 O ATOM 110 CB PRO A 105 -15.537 -1.387 2.108 1.00 3.43 C ATOM 111 CG PRO A 105 -15.890 -0.306 1.152 1.00 3.51 C ATOM 112 CD PRO A 105 -15.121 0.892 1.613 1.00 3.28 C ATOM 0 HA PRO A 105 -13.807 -1.352 3.470 1.00 2.95 H new ATOM 0 HB2 PRO A 105 -15.681 -2.373 1.666 1.00 3.43 H new ATOM 0 HB3 PRO A 105 -16.157 -1.345 3.004 1.00 3.43 H new ATOM 0 HG2 PRO A 105 -15.620 -0.579 0.132 1.00 3.51 H new ATOM 0 HG3 PRO A 105 -16.962 -0.111 1.156 1.00 3.51 H new ATOM 0 HD2 PRO A 105 -14.932 1.592 0.799 1.00 3.28 H new ATOM 0 HD3 PRO A 105 -15.653 1.442 2.389 1.00 3.28 H new ATOM 120 N GLU A 106 -12.810 -1.582 0.402 1.00 2.53 N ATOM 121 CA GLU A 106 -11.859 -2.302 -0.430 1.00 2.35 C ATOM 122 C GLU A 106 -10.507 -2.391 0.273 1.00 1.89 C ATOM 123 O GLU A 106 -9.889 -3.454 0.335 1.00 1.84 O ATOM 124 CB GLU A 106 -11.682 -1.579 -1.767 1.00 2.43 C ATOM 125 CG GLU A 106 -12.947 -1.515 -2.604 1.00 2.88 C ATOM 126 CD GLU A 106 -13.410 -2.874 -3.074 1.00 3.32 C ATOM 127 OE1 GLU A 106 -13.158 -3.216 -4.249 1.00 3.62 O ATOM 128 OE2 GLU A 106 -14.038 -3.602 -2.280 1.00 3.70 O ATOM 0 H GLU A 106 -13.174 -0.725 -0.014 1.00 2.53 H new ATOM 0 HA GLU A 106 -12.243 -3.307 -0.606 1.00 2.35 H new ATOM 0 HB2 GLU A 106 -11.332 -0.564 -1.577 1.00 2.43 H new ATOM 0 HB3 GLU A 106 -10.904 -2.082 -2.341 1.00 2.43 H new ATOM 0 HG2 GLU A 106 -13.740 -1.049 -2.020 1.00 2.88 H new ATOM 0 HG3 GLU A 106 -12.772 -0.877 -3.470 1.00 2.88 H new ATOM 135 N LEU A 107 -10.074 -1.261 0.820 1.00 1.63 N ATOM 136 CA LEU A 107 -8.793 -1.180 1.509 1.00 1.23 C ATOM 137 C LEU A 107 -8.770 -2.087 2.732 1.00 1.08 C ATOM 138 O LEU A 107 -7.813 -2.819 2.949 1.00 0.96 O ATOM 139 CB LEU A 107 -8.514 0.251 1.954 1.00 1.21 C ATOM 140 CG LEU A 107 -8.339 1.264 0.830 1.00 1.32 C ATOM 141 CD1 LEU A 107 -8.325 2.670 1.393 1.00 1.42 C ATOM 142 CD2 LEU A 107 -7.055 0.990 0.070 1.00 1.20 C ATOM 0 H LEU A 107 -10.595 -0.384 0.799 1.00 1.63 H new ATOM 0 HA LEU A 107 -8.025 -1.504 0.807 1.00 1.23 H new ATOM 0 HB2 LEU A 107 -9.333 0.581 2.593 1.00 1.21 H new ATOM 0 HB3 LEU A 107 -7.612 0.254 2.566 1.00 1.21 H new ATOM 0 HG LEU A 107 -9.178 1.170 0.141 1.00 1.32 H new ATOM 0 HD11 LEU A 107 -8.199 3.386 0.581 1.00 1.42 H new ATOM 0 HD12 LEU A 107 -9.266 2.866 1.907 1.00 1.42 H new ATOM 0 HD13 LEU A 107 -7.499 2.772 2.097 1.00 1.42 H new ATOM 0 HD21 LEU A 107 -6.943 1.721 -0.730 1.00 1.20 H new ATOM 0 HD22 LEU A 107 -6.207 1.064 0.750 1.00 1.20 H new ATOM 0 HD23 LEU A 107 -7.092 -0.012 -0.357 1.00 1.20 H new ATOM 154 N MET A 108 -9.840 -2.041 3.515 1.00 1.27 N ATOM 155 CA MET A 108 -9.931 -2.840 4.738 1.00 1.26 C ATOM 156 C MET A 108 -9.948 -4.335 4.426 1.00 1.17 C ATOM 157 O MET A 108 -9.378 -5.132 5.168 1.00 1.13 O ATOM 158 CB MET A 108 -11.166 -2.443 5.565 1.00 1.64 C ATOM 159 CG MET A 108 -12.499 -2.757 4.918 1.00 1.96 C ATOM 160 SD MET A 108 -13.899 -2.181 5.892 1.00 2.39 S ATOM 161 CE MET A 108 -13.521 -0.434 6.043 1.00 2.67 C ATOM 0 H MET A 108 -10.658 -1.461 3.329 1.00 1.27 H new ATOM 0 HA MET A 108 -9.041 -2.633 5.333 1.00 1.26 H new ATOM 0 HB2 MET A 108 -11.118 -2.951 6.528 1.00 1.64 H new ATOM 0 HB3 MET A 108 -11.120 -1.373 5.767 1.00 1.64 H new ATOM 0 HG2 MET A 108 -12.536 -2.298 3.930 1.00 1.96 H new ATOM 0 HG3 MET A 108 -12.582 -3.834 4.772 1.00 1.96 H new ATOM 0 HE1 MET A 108 -14.440 0.146 5.957 1.00 2.67 H new ATOM 0 HE2 MET A 108 -13.061 -0.244 7.013 1.00 2.67 H new ATOM 0 HE3 MET A 108 -12.832 -0.141 5.251 1.00 2.67 H new ATOM 171 N ALA A 109 -10.582 -4.715 3.320 1.00 1.27 N ATOM 172 CA ALA A 109 -10.642 -6.122 2.944 1.00 1.30 C ATOM 173 C ALA A 109 -9.267 -6.631 2.518 1.00 0.99 C ATOM 174 O ALA A 109 -8.829 -7.692 2.962 1.00 1.01 O ATOM 175 CB ALA A 109 -11.674 -6.338 1.846 1.00 1.60 C ATOM 0 H ALA A 109 -11.054 -4.079 2.678 1.00 1.27 H new ATOM 0 HA ALA A 109 -10.952 -6.698 3.816 1.00 1.30 H new ATOM 0 HB1 ALA A 109 -11.705 -7.394 1.578 1.00 1.60 H new ATOM 0 HB2 ALA A 109 -12.655 -6.025 2.202 1.00 1.60 H new ATOM 0 HB3 ALA A 109 -11.402 -5.749 0.970 1.00 1.60 H new ATOM 181 N GLU A 110 -8.588 -5.862 1.675 1.00 0.80 N ATOM 182 CA GLU A 110 -7.229 -6.224 1.266 1.00 0.62 C ATOM 183 C GLU A 110 -6.306 -6.179 2.484 1.00 0.45 C ATOM 184 O GLU A 110 -5.429 -7.016 2.659 1.00 0.55 O ATOM 185 CB GLU A 110 -6.718 -5.270 0.184 1.00 0.56 C ATOM 186 CG GLU A 110 -7.489 -5.348 -1.125 1.00 0.60 C ATOM 187 CD GLU A 110 -6.934 -4.415 -2.180 1.00 0.83 C ATOM 188 OE1 GLU A 110 -5.705 -4.214 -2.207 1.00 1.49 O ATOM 189 OE2 GLU A 110 -7.716 -3.890 -3.003 1.00 1.48 O ATOM 0 H GLU A 110 -8.944 -4.998 1.266 1.00 0.80 H new ATOM 0 HA GLU A 110 -7.240 -7.233 0.853 1.00 0.62 H new ATOM 0 HB2 GLU A 110 -6.767 -4.249 0.562 1.00 0.56 H new ATOM 0 HB3 GLU A 110 -5.668 -5.488 -0.011 1.00 0.56 H new ATOM 0 HG2 GLU A 110 -7.462 -6.372 -1.499 1.00 0.60 H new ATOM 0 HG3 GLU A 110 -8.535 -5.103 -0.942 1.00 0.60 H new ATOM 196 N LYS A 111 -6.560 -5.183 3.315 1.00 0.41 N ATOM 197 CA LYS A 111 -5.794 -5.024 4.550 1.00 0.46 C ATOM 198 C LYS A 111 -5.861 -6.284 5.419 1.00 0.47 C ATOM 199 O LYS A 111 -4.835 -6.840 5.796 1.00 0.52 O ATOM 200 CB LYS A 111 -6.294 -3.806 5.335 1.00 0.63 C ATOM 201 CG LYS A 111 -6.013 -3.866 6.830 1.00 0.79 C ATOM 202 CD LYS A 111 -6.458 -2.595 7.527 1.00 0.89 C ATOM 203 CE LYS A 111 -6.535 -2.773 9.032 1.00 1.15 C ATOM 204 NZ LYS A 111 -7.714 -3.586 9.441 1.00 1.89 N ATOM 0 H LYS A 111 -7.281 -4.477 3.165 1.00 0.41 H new ATOM 0 HA LYS A 111 -4.751 -4.865 4.276 1.00 0.46 H new ATOM 0 HB2 LYS A 111 -5.830 -2.909 4.926 1.00 0.63 H new ATOM 0 HB3 LYS A 111 -7.369 -3.706 5.183 1.00 0.63 H new ATOM 0 HG2 LYS A 111 -6.530 -4.722 7.265 1.00 0.79 H new ATOM 0 HG3 LYS A 111 -4.947 -4.020 6.996 1.00 0.79 H new ATOM 0 HD2 LYS A 111 -5.763 -1.789 7.292 1.00 0.89 H new ATOM 0 HD3 LYS A 111 -7.434 -2.295 7.146 1.00 0.89 H new ATOM 0 HE2 LYS A 111 -5.623 -3.254 9.387 1.00 1.15 H new ATOM 0 HE3 LYS A 111 -6.586 -1.795 9.510 1.00 1.15 H new ATOM 0 HZ1 LYS A 111 -7.511 -4.063 10.343 1.00 1.89 H new ATOM 0 HZ2 LYS A 111 -8.541 -2.965 9.556 1.00 1.89 H new ATOM 0 HZ3 LYS A 111 -7.915 -4.298 8.710 1.00 1.89 H new ATOM 218 N ASP A 112 -7.065 -6.747 5.704 1.00 0.49 N ATOM 219 CA ASP A 112 -7.246 -7.869 6.620 1.00 0.58 C ATOM 220 C ASP A 112 -6.924 -9.207 5.960 1.00 0.53 C ATOM 221 O ASP A 112 -6.795 -10.226 6.642 1.00 0.63 O ATOM 222 CB ASP A 112 -8.667 -7.881 7.181 1.00 0.72 C ATOM 223 CG ASP A 112 -8.816 -6.992 8.402 1.00 2.65 C ATOM 224 OD1 ASP A 112 -9.036 -7.536 9.504 1.00 3.03 O ATOM 225 OD2 ASP A 112 -8.718 -5.752 8.268 1.00 3.08 O ATOM 0 H ASP A 112 -7.930 -6.369 5.319 1.00 0.49 H new ATOM 0 HA ASP A 112 -6.541 -7.732 7.440 1.00 0.58 H new ATOM 0 HB2 ASP A 112 -9.362 -7.552 6.409 1.00 0.72 H new ATOM 0 HB3 ASP A 112 -8.942 -8.903 7.443 1.00 0.72 H new ATOM 230 N SER A 113 -6.776 -9.202 4.645 1.00 0.44 N ATOM 231 CA SER A 113 -6.475 -10.423 3.910 1.00 0.43 C ATOM 232 C SER A 113 -5.000 -10.485 3.515 1.00 0.35 C ATOM 233 O SER A 113 -4.497 -11.532 3.103 1.00 0.40 O ATOM 234 CB SER A 113 -7.357 -10.505 2.666 1.00 0.44 C ATOM 235 OG SER A 113 -8.732 -10.487 3.021 1.00 0.55 O ATOM 0 H SER A 113 -6.859 -8.368 4.064 1.00 0.44 H new ATOM 0 HA SER A 113 -6.682 -11.273 4.560 1.00 0.43 H new ATOM 0 HB2 SER A 113 -7.137 -9.668 2.003 1.00 0.44 H new ATOM 0 HB3 SER A 113 -7.131 -11.417 2.114 1.00 0.44 H new ATOM 0 HG SER A 113 -9.044 -9.559 3.075 1.00 0.55 H new ATOM 241 N LEU A 114 -4.308 -9.364 3.651 1.00 0.27 N ATOM 242 CA LEU A 114 -2.913 -9.271 3.241 1.00 0.23 C ATOM 243 C LEU A 114 -2.010 -9.867 4.316 1.00 0.27 C ATOM 244 O LEU A 114 -2.291 -9.757 5.511 1.00 0.31 O ATOM 245 CB LEU A 114 -2.542 -7.811 2.990 1.00 0.17 C ATOM 246 CG LEU A 114 -1.312 -7.583 2.108 1.00 0.14 C ATOM 247 CD1 LEU A 114 -1.653 -7.782 0.640 1.00 0.14 C ATOM 248 CD2 LEU A 114 -0.754 -6.195 2.334 1.00 0.16 C ATOM 0 H LEU A 114 -4.690 -8.503 4.043 1.00 0.27 H new ATOM 0 HA LEU A 114 -2.775 -9.834 2.318 1.00 0.23 H new ATOM 0 HB2 LEU A 114 -3.395 -7.312 2.529 1.00 0.17 H new ATOM 0 HB3 LEU A 114 -2.372 -7.328 3.952 1.00 0.17 H new ATOM 0 HG LEU A 114 -0.554 -8.316 2.384 1.00 0.14 H new ATOM 0 HD11 LEU A 114 -0.763 -7.614 0.034 1.00 0.14 H new ATOM 0 HD12 LEU A 114 -2.012 -8.799 0.484 1.00 0.14 H new ATOM 0 HD13 LEU A 114 -2.429 -7.075 0.348 1.00 0.14 H new ATOM 0 HD21 LEU A 114 0.120 -6.047 1.700 1.00 0.16 H new ATOM 0 HD22 LEU A 114 -1.513 -5.453 2.085 1.00 0.16 H new ATOM 0 HD23 LEU A 114 -0.467 -6.084 3.380 1.00 0.16 H new ATOM 260 N ASP A 115 -0.944 -10.519 3.879 1.00 0.29 N ATOM 261 CA ASP A 115 -0.010 -11.171 4.789 1.00 0.34 C ATOM 262 C ASP A 115 0.902 -10.143 5.458 1.00 0.33 C ATOM 263 O ASP A 115 1.455 -9.265 4.794 1.00 0.29 O ATOM 264 CB ASP A 115 0.826 -12.201 4.028 1.00 0.37 C ATOM 265 CG ASP A 115 1.644 -13.085 4.947 1.00 0.49 C ATOM 266 OD1 ASP A 115 2.785 -12.713 5.277 1.00 1.23 O ATOM 267 OD2 ASP A 115 1.153 -14.170 5.330 1.00 1.21 O ATOM 0 H ASP A 115 -0.701 -10.612 2.893 1.00 0.29 H new ATOM 0 HA ASP A 115 -0.581 -11.678 5.566 1.00 0.34 H new ATOM 0 HB2 ASP A 115 0.166 -12.824 3.424 1.00 0.37 H new ATOM 0 HB3 ASP A 115 1.494 -11.683 3.339 1.00 0.37 H new ATOM 272 N PRO A 116 1.076 -10.255 6.789 1.00 0.41 N ATOM 273 CA PRO A 116 1.824 -9.279 7.597 1.00 0.46 C ATOM 274 C PRO A 116 3.303 -9.183 7.233 1.00 0.42 C ATOM 275 O PRO A 116 3.969 -8.218 7.608 1.00 0.47 O ATOM 276 CB PRO A 116 1.669 -9.798 9.030 1.00 0.55 C ATOM 277 CG PRO A 116 1.375 -11.247 8.871 1.00 0.55 C ATOM 278 CD PRO A 116 0.550 -11.351 7.624 1.00 0.50 C ATOM 0 HA PRO A 116 1.438 -8.272 7.439 1.00 0.46 H new ATOM 0 HB2 PRO A 116 2.578 -9.639 9.610 1.00 0.55 H new ATOM 0 HB3 PRO A 116 0.862 -9.284 9.553 1.00 0.55 H new ATOM 0 HG2 PRO A 116 2.294 -11.827 8.784 1.00 0.55 H new ATOM 0 HG3 PRO A 116 0.834 -11.635 9.734 1.00 0.55 H new ATOM 0 HD2 PRO A 116 0.669 -12.320 7.140 1.00 0.50 H new ATOM 0 HD3 PRO A 116 -0.513 -11.227 7.831 1.00 0.50 H new ATOM 286 N SER A 117 3.816 -10.181 6.517 1.00 0.36 N ATOM 287 CA SER A 117 5.219 -10.180 6.110 1.00 0.37 C ATOM 288 C SER A 117 5.522 -8.985 5.205 1.00 0.38 C ATOM 289 O SER A 117 6.678 -8.586 5.048 1.00 0.56 O ATOM 290 CB SER A 117 5.573 -11.480 5.393 1.00 0.37 C ATOM 291 OG SER A 117 5.205 -12.611 6.169 1.00 1.30 O ATOM 0 H SER A 117 3.285 -10.996 6.208 1.00 0.36 H new ATOM 0 HA SER A 117 5.829 -10.098 7.010 1.00 0.37 H new ATOM 0 HB2 SER A 117 5.066 -11.516 4.429 1.00 0.37 H new ATOM 0 HB3 SER A 117 6.644 -11.507 5.191 1.00 0.37 H new ATOM 0 HG SER A 117 4.354 -12.970 5.841 1.00 1.30 H new ATOM 297 N PHE A 118 4.481 -8.421 4.610 1.00 0.28 N ATOM 298 CA PHE A 118 4.627 -7.231 3.791 1.00 0.32 C ATOM 299 C PHE A 118 4.344 -6.002 4.636 1.00 0.44 C ATOM 300 O PHE A 118 3.228 -5.488 4.651 1.00 0.94 O ATOM 301 CB PHE A 118 3.679 -7.283 2.599 1.00 0.27 C ATOM 302 CG PHE A 118 3.852 -8.510 1.763 1.00 0.23 C ATOM 303 CD1 PHE A 118 4.651 -8.486 0.637 1.00 1.22 C ATOM 304 CD2 PHE A 118 3.215 -9.689 2.106 1.00 1.21 C ATOM 305 CE1 PHE A 118 4.810 -9.615 -0.136 1.00 1.21 C ATOM 306 CE2 PHE A 118 3.370 -10.822 1.341 1.00 1.23 C ATOM 307 CZ PHE A 118 4.169 -10.788 0.217 1.00 0.28 C ATOM 0 H PHE A 118 3.525 -8.771 4.680 1.00 0.28 H new ATOM 0 HA PHE A 118 5.647 -7.181 3.411 1.00 0.32 H new ATOM 0 HB2 PHE A 118 2.651 -7.238 2.958 1.00 0.27 H new ATOM 0 HB3 PHE A 118 3.838 -6.402 1.977 1.00 0.27 H new ATOM 0 HD1 PHE A 118 5.156 -7.573 0.360 1.00 1.22 H new ATOM 0 HD2 PHE A 118 2.588 -9.721 2.985 1.00 1.21 H new ATOM 0 HE1 PHE A 118 5.435 -9.584 -1.017 1.00 1.21 H new ATOM 0 HE2 PHE A 118 2.867 -11.736 1.620 1.00 1.23 H new ATOM 0 HZ PHE A 118 4.294 -11.675 -0.386 1.00 0.28 H new ATOM 317 N THR A 119 5.368 -5.545 5.340 1.00 0.39 N ATOM 318 CA THR A 119 5.233 -4.448 6.282 1.00 0.39 C ATOM 319 C THR A 119 4.689 -3.187 5.619 1.00 0.42 C ATOM 320 O THR A 119 3.682 -2.641 6.053 1.00 0.45 O ATOM 321 CB THR A 119 6.584 -4.132 6.942 1.00 0.44 C ATOM 322 OG1 THR A 119 7.095 -5.308 7.586 1.00 0.48 O ATOM 323 CG2 THR A 119 6.442 -3.005 7.956 1.00 0.45 C ATOM 0 H THR A 119 6.313 -5.924 5.274 1.00 0.39 H new ATOM 0 HA THR A 119 4.519 -4.769 7.040 1.00 0.39 H new ATOM 0 HB THR A 119 7.280 -3.810 6.168 1.00 0.44 H new ATOM 0 HG1 THR A 119 7.957 -5.103 8.004 1.00 0.48 H new ATOM 0 HG21 THR A 119 7.412 -2.800 8.410 1.00 0.45 H new ATOM 0 HG22 THR A 119 6.079 -2.108 7.455 1.00 0.45 H new ATOM 0 HG23 THR A 119 5.734 -3.300 8.731 1.00 0.45 H new ATOM 331 N HIS A 120 5.349 -2.730 4.566 1.00 0.44 N ATOM 332 CA HIS A 120 4.978 -1.480 3.923 1.00 0.51 C ATOM 333 C HIS A 120 3.655 -1.605 3.187 1.00 0.47 C ATOM 334 O HIS A 120 2.850 -0.682 3.203 1.00 0.57 O ATOM 335 CB HIS A 120 6.080 -1.005 2.989 1.00 0.60 C ATOM 336 CG HIS A 120 7.338 -0.671 3.715 1.00 0.92 C ATOM 337 ND1 HIS A 120 7.403 0.266 4.723 1.00 1.09 N ATOM 338 CD2 HIS A 120 8.575 -1.195 3.612 1.00 1.19 C ATOM 339 CE1 HIS A 120 8.629 0.299 5.207 1.00 1.40 C ATOM 340 NE2 HIS A 120 9.362 -0.579 4.552 1.00 1.47 N ATOM 0 H HIS A 120 6.144 -3.206 4.139 1.00 0.44 H new ATOM 0 HA HIS A 120 4.848 -0.731 4.704 1.00 0.51 H new ATOM 0 HB2 HIS A 120 6.285 -1.780 2.250 1.00 0.60 H new ATOM 0 HB3 HIS A 120 5.736 -0.127 2.442 1.00 0.60 H new ATOM 0 HD1 HIS A 120 6.626 0.843 5.044 1.00 1.09 H new ATOM 0 HD2 HIS A 120 8.889 -1.960 2.917 1.00 1.19 H new ATOM 0 HE1 HIS A 120 8.975 0.938 6.006 1.00 1.40 H new ATOM 349 N ALA A 121 3.433 -2.743 2.546 1.00 0.37 N ATOM 350 CA ALA A 121 2.159 -3.008 1.886 1.00 0.34 C ATOM 351 C ALA A 121 1.022 -2.947 2.894 1.00 0.38 C ATOM 352 O ALA A 121 -0.038 -2.377 2.635 1.00 0.47 O ATOM 353 CB ALA A 121 2.189 -4.360 1.200 1.00 0.27 C ATOM 0 H ALA A 121 4.115 -3.497 2.468 1.00 0.37 H new ATOM 0 HA ALA A 121 1.993 -2.242 1.128 1.00 0.34 H new ATOM 0 HB1 ALA A 121 1.231 -4.542 0.713 1.00 0.27 H new ATOM 0 HB2 ALA A 121 2.984 -4.372 0.454 1.00 0.27 H new ATOM 0 HB3 ALA A 121 2.374 -5.139 1.939 1.00 0.27 H new ATOM 359 N MET A 122 1.277 -3.512 4.057 1.00 0.35 N ATOM 360 CA MET A 122 0.323 -3.499 5.151 1.00 0.34 C ATOM 361 C MET A 122 0.191 -2.095 5.732 1.00 0.39 C ATOM 362 O MET A 122 -0.903 -1.650 6.082 1.00 0.41 O ATOM 363 CB MET A 122 0.764 -4.491 6.229 1.00 0.37 C ATOM 364 CG MET A 122 0.426 -5.938 5.910 1.00 0.38 C ATOM 365 SD MET A 122 -1.198 -6.441 6.521 1.00 0.49 S ATOM 366 CE MET A 122 -2.274 -5.266 5.704 1.00 0.63 C ATOM 0 H MET A 122 2.150 -3.993 4.272 1.00 0.35 H new ATOM 0 HA MET A 122 -0.655 -3.799 4.773 1.00 0.34 H new ATOM 0 HB2 MET A 122 1.841 -4.403 6.371 1.00 0.37 H new ATOM 0 HB3 MET A 122 0.294 -4.218 7.174 1.00 0.37 H new ATOM 0 HG2 MET A 122 0.462 -6.083 4.830 1.00 0.38 H new ATOM 0 HG3 MET A 122 1.187 -6.586 6.344 1.00 0.38 H new ATOM 0 HE1 MET A 122 -3.312 -5.492 5.948 1.00 0.63 H new ATOM 0 HE2 MET A 122 -2.034 -4.258 6.041 1.00 0.63 H new ATOM 0 HE3 MET A 122 -2.132 -5.332 4.625 1.00 0.63 H new ATOM 376 N GLN A 123 1.315 -1.399 5.807 1.00 0.44 N ATOM 377 CA GLN A 123 1.348 -0.046 6.343 1.00 0.53 C ATOM 378 C GLN A 123 0.641 0.941 5.414 1.00 0.54 C ATOM 379 O GLN A 123 -0.123 1.788 5.878 1.00 0.62 O ATOM 380 CB GLN A 123 2.796 0.373 6.629 1.00 0.65 C ATOM 381 CG GLN A 123 3.025 1.873 6.672 1.00 0.83 C ATOM 382 CD GLN A 123 4.476 2.227 6.932 1.00 1.12 C ATOM 383 OE1 GLN A 123 5.277 2.348 6.001 1.00 1.60 O ATOM 384 NE2 GLN A 123 4.828 2.384 8.197 1.00 1.76 N ATOM 0 H GLN A 123 2.222 -1.751 5.501 1.00 0.44 H new ATOM 0 HA GLN A 123 0.801 -0.033 7.285 1.00 0.53 H new ATOM 0 HB2 GLN A 123 3.102 -0.055 7.584 1.00 0.65 H new ATOM 0 HB3 GLN A 123 3.442 -0.058 5.864 1.00 0.65 H new ATOM 0 HG2 GLN A 123 2.710 2.314 5.726 1.00 0.83 H new ATOM 0 HG3 GLN A 123 2.401 2.311 7.451 1.00 0.83 H new ATOM 0 HE21 GLN A 123 4.134 2.275 8.937 1.00 1.76 H new ATOM 0 HE22 GLN A 123 5.793 2.614 8.433 1.00 1.76 H new ATOM 393 N LEU A 124 0.869 0.829 4.114 1.00 0.49 N ATOM 394 CA LEU A 124 0.253 1.747 3.163 1.00 0.50 C ATOM 395 C LEU A 124 -1.258 1.537 3.111 1.00 0.45 C ATOM 396 O LEU A 124 -2.022 2.495 2.991 1.00 0.52 O ATOM 397 CB LEU A 124 0.894 1.610 1.783 1.00 0.50 C ATOM 398 CG LEU A 124 2.375 1.993 1.726 1.00 0.56 C ATOM 399 CD1 LEU A 124 3.010 1.495 0.438 1.00 0.49 C ATOM 400 CD2 LEU A 124 2.533 3.501 1.853 1.00 0.83 C ATOM 0 H LEU A 124 1.470 0.119 3.695 1.00 0.49 H new ATOM 0 HA LEU A 124 0.429 2.768 3.503 1.00 0.50 H new ATOM 0 HB2 LEU A 124 0.786 0.578 1.448 1.00 0.50 H new ATOM 0 HB3 LEU A 124 0.344 2.233 1.078 1.00 0.50 H new ATOM 0 HG LEU A 124 2.888 1.518 2.562 1.00 0.56 H new ATOM 0 HD11 LEU A 124 4.062 1.778 0.418 1.00 0.49 H new ATOM 0 HD12 LEU A 124 2.925 0.410 0.386 1.00 0.49 H new ATOM 0 HD13 LEU A 124 2.498 1.940 -0.416 1.00 0.49 H new ATOM 0 HD21 LEU A 124 3.591 3.761 1.811 1.00 0.83 H new ATOM 0 HD22 LEU A 124 2.006 3.992 1.035 1.00 0.83 H new ATOM 0 HD23 LEU A 124 2.116 3.832 2.804 1.00 0.83 H new ATOM 412 N LEU A 125 -1.682 0.281 3.232 1.00 0.37 N ATOM 413 CA LEU A 125 -3.104 -0.037 3.313 1.00 0.35 C ATOM 414 C LEU A 125 -3.689 0.584 4.569 1.00 0.46 C ATOM 415 O LEU A 125 -4.803 1.098 4.561 1.00 0.52 O ATOM 416 CB LEU A 125 -3.323 -1.550 3.358 1.00 0.28 C ATOM 417 CG LEU A 125 -3.303 -2.277 2.022 1.00 0.25 C ATOM 418 CD1 LEU A 125 -3.271 -3.774 2.264 1.00 0.21 C ATOM 419 CD2 LEU A 125 -4.525 -1.911 1.196 1.00 0.33 C ATOM 0 H LEU A 125 -1.064 -0.529 3.276 1.00 0.37 H new ATOM 0 HA LEU A 125 -3.597 0.364 2.427 1.00 0.35 H new ATOM 0 HB2 LEU A 125 -2.555 -1.987 3.996 1.00 0.28 H new ATOM 0 HB3 LEU A 125 -4.283 -1.742 3.837 1.00 0.28 H new ATOM 0 HG LEU A 125 -2.413 -1.977 1.469 1.00 0.25 H new ATOM 0 HD11 LEU A 125 -3.257 -4.297 1.308 1.00 0.21 H new ATOM 0 HD12 LEU A 125 -2.377 -4.032 2.832 1.00 0.21 H new ATOM 0 HD13 LEU A 125 -4.156 -4.071 2.826 1.00 0.21 H new ATOM 0 HD21 LEU A 125 -4.493 -2.441 0.244 1.00 0.33 H new ATOM 0 HD22 LEU A 125 -5.428 -2.193 1.738 1.00 0.33 H new ATOM 0 HD23 LEU A 125 -4.532 -0.836 1.013 1.00 0.33 H new ATOM 431 N THR A 126 -2.911 0.550 5.639 1.00 0.55 N ATOM 432 CA THR A 126 -3.370 1.074 6.909 1.00 0.74 C ATOM 433 C THR A 126 -3.515 2.591 6.837 1.00 0.92 C ATOM 434 O THR A 126 -4.538 3.153 7.233 1.00 1.07 O ATOM 435 CB THR A 126 -2.402 0.691 8.046 1.00 0.81 C ATOM 436 OG1 THR A 126 -2.365 -0.734 8.189 1.00 0.86 O ATOM 437 CG2 THR A 126 -2.815 1.334 9.364 1.00 0.91 C ATOM 0 H THR A 126 -1.966 0.167 5.651 1.00 0.55 H new ATOM 0 HA THR A 126 -4.344 0.634 7.123 1.00 0.74 H new ATOM 0 HB THR A 126 -1.409 1.060 7.788 1.00 0.81 H new ATOM 0 HG1 THR A 126 -1.723 -1.110 7.551 1.00 0.86 H new ATOM 0 HG21 THR A 126 -2.113 1.045 10.146 1.00 0.91 H new ATOM 0 HG22 THR A 126 -2.812 2.419 9.256 1.00 0.91 H new ATOM 0 HG23 THR A 126 -3.817 0.999 9.634 1.00 0.91 H new ATOM 445 N ALA A 127 -2.492 3.236 6.288 1.00 0.96 N ATOM 446 CA ALA A 127 -2.444 4.688 6.213 1.00 1.09 C ATOM 447 C ALA A 127 -3.576 5.257 5.366 1.00 1.18 C ATOM 448 O ALA A 127 -4.223 6.225 5.763 1.00 1.38 O ATOM 449 CB ALA A 127 -1.100 5.127 5.659 1.00 1.18 C ATOM 0 H ALA A 127 -1.679 2.770 5.886 1.00 0.96 H new ATOM 0 HA ALA A 127 -2.571 5.078 7.223 1.00 1.09 H new ATOM 0 HB1 ALA A 127 -1.067 6.215 5.604 1.00 1.18 H new ATOM 0 HB2 ALA A 127 -0.303 4.772 6.313 1.00 1.18 H new ATOM 0 HB3 ALA A 127 -0.963 4.709 4.662 1.00 1.18 H new ATOM 455 N GLU A 128 -3.809 4.655 4.198 1.00 1.13 N ATOM 456 CA GLU A 128 -4.864 5.116 3.296 1.00 1.31 C ATOM 457 C GLU A 128 -6.224 5.025 3.981 1.00 1.38 C ATOM 458 O GLU A 128 -7.071 5.907 3.836 1.00 1.61 O ATOM 459 CB GLU A 128 -4.877 4.294 2.009 1.00 1.35 C ATOM 460 CG GLU A 128 -5.756 4.886 0.917 1.00 1.47 C ATOM 461 CD GLU A 128 -5.152 6.117 0.265 1.00 1.46 C ATOM 462 OE1 GLU A 128 -5.093 7.177 0.913 1.00 2.02 O ATOM 463 OE2 GLU A 128 -4.746 6.028 -0.911 1.00 1.95 O ATOM 0 H GLU A 128 -3.283 3.850 3.856 1.00 1.13 H new ATOM 0 HA GLU A 128 -4.660 6.156 3.042 1.00 1.31 H new ATOM 0 HB2 GLU A 128 -3.857 4.205 1.634 1.00 1.35 H new ATOM 0 HB3 GLU A 128 -5.223 3.285 2.235 1.00 1.35 H new ATOM 0 HG2 GLU A 128 -5.935 4.129 0.153 1.00 1.47 H new ATOM 0 HG3 GLU A 128 -6.726 5.146 1.341 1.00 1.47 H new ATOM 470 N ILE A 129 -6.409 3.964 4.758 1.00 1.24 N ATOM 471 CA ILE A 129 -7.644 3.780 5.499 1.00 1.42 C ATOM 472 C ILE A 129 -7.792 4.874 6.548 1.00 1.64 C ATOM 473 O ILE A 129 -8.869 5.446 6.709 1.00 1.92 O ATOM 474 CB ILE A 129 -7.716 2.387 6.158 1.00 1.32 C ATOM 475 CG1 ILE A 129 -7.781 1.319 5.071 1.00 1.14 C ATOM 476 CG2 ILE A 129 -8.927 2.278 7.082 1.00 1.59 C ATOM 477 CD1 ILE A 129 -7.657 -0.090 5.590 1.00 1.01 C ATOM 0 H ILE A 129 -5.721 3.223 4.889 1.00 1.24 H new ATOM 0 HA ILE A 129 -8.470 3.848 4.791 1.00 1.42 H new ATOM 0 HB ILE A 129 -6.822 2.238 6.764 1.00 1.32 H new ATOM 0 HG12 ILE A 129 -8.726 1.417 4.536 1.00 1.14 H new ATOM 0 HG13 ILE A 129 -6.985 1.501 4.349 1.00 1.14 H new ATOM 0 HG21 ILE A 129 -8.953 1.286 7.533 1.00 1.59 H new ATOM 0 HG22 ILE A 129 -8.855 3.031 7.867 1.00 1.59 H new ATOM 0 HG23 ILE A 129 -9.839 2.439 6.507 1.00 1.59 H new ATOM 0 HD11 ILE A 129 -7.713 -0.791 4.757 1.00 1.01 H new ATOM 0 HD12 ILE A 129 -6.701 -0.207 6.100 1.00 1.01 H new ATOM 0 HD13 ILE A 129 -8.468 -0.293 6.289 1.00 1.01 H new ATOM 679 N LEU B 104 12.984 2.459 -0.424 1.00 2.70 N ATOM 680 CA LEU B 104 12.594 2.190 -1.804 1.00 2.55 C ATOM 681 C LEU B 104 12.678 0.694 -2.152 1.00 2.53 C ATOM 682 O LEU B 104 11.684 0.111 -2.591 1.00 2.25 O ATOM 683 CB LEU B 104 13.461 3.023 -2.759 1.00 2.85 C ATOM 684 CG LEU B 104 13.231 2.777 -4.251 1.00 2.83 C ATOM 685 CD1 LEU B 104 11.796 3.107 -4.629 1.00 2.46 C ATOM 686 CD2 LEU B 104 14.209 3.603 -5.075 1.00 3.18 C ATOM 0 HA LEU B 104 11.549 2.479 -1.919 1.00 2.55 H new ATOM 0 HB2 LEU B 104 13.285 4.079 -2.552 1.00 2.85 H new ATOM 0 HB3 LEU B 104 14.509 2.825 -2.535 1.00 2.85 H new ATOM 0 HG LEU B 104 13.404 1.722 -4.464 1.00 2.83 H new ATOM 0 HD11 LEU B 104 11.650 2.926 -5.694 1.00 2.46 H new ATOM 0 HD12 LEU B 104 11.115 2.477 -4.057 1.00 2.46 H new ATOM 0 HD13 LEU B 104 11.593 4.155 -4.407 1.00 2.46 H new ATOM 0 HD21 LEU B 104 14.036 3.420 -6.136 1.00 3.18 H new ATOM 0 HD22 LEU B 104 14.062 4.662 -4.861 1.00 3.18 H new ATOM 0 HD23 LEU B 104 15.230 3.320 -4.820 1.00 3.18 H new ATOM 698 N PRO B 105 13.848 0.040 -1.971 1.00 2.88 N ATOM 699 CA PRO B 105 14.009 -1.384 -2.297 1.00 2.95 C ATOM 700 C PRO B 105 13.086 -2.276 -1.470 1.00 2.65 C ATOM 701 O PRO B 105 12.682 -3.349 -1.915 1.00 2.62 O ATOM 702 CB PRO B 105 15.479 -1.669 -1.977 1.00 3.43 C ATOM 703 CG PRO B 105 15.856 -0.602 -1.014 1.00 3.51 C ATOM 704 CD PRO B 105 15.107 0.612 -1.463 1.00 3.28 C ATOM 0 HA PRO B 105 13.747 -1.596 -3.334 1.00 2.95 H new ATOM 0 HB2 PRO B 105 15.607 -2.661 -1.543 1.00 3.43 H new ATOM 0 HB3 PRO B 105 16.096 -1.632 -2.874 1.00 3.43 H new ATOM 0 HG2 PRO B 105 15.585 -0.877 0.005 1.00 3.51 H new ATOM 0 HG3 PRO B 105 16.932 -0.426 -1.022 1.00 3.51 H new ATOM 0 HD2 PRO B 105 14.934 1.309 -0.643 1.00 3.28 H new ATOM 0 HD3 PRO B 105 15.646 1.158 -2.237 1.00 3.28 H new ATOM 712 N GLU B 106 12.757 -1.833 -0.268 1.00 2.53 N ATOM 713 CA GLU B 106 11.796 -2.544 0.556 1.00 2.35 C ATOM 714 C GLU B 106 10.442 -2.597 -0.142 1.00 1.89 C ATOM 715 O GLU B 106 9.799 -3.644 -0.206 1.00 1.84 O ATOM 716 CB GLU B 106 11.633 -1.833 1.898 1.00 2.43 C ATOM 717 CG GLU B 106 12.899 -1.801 2.735 1.00 2.88 C ATOM 718 CD GLU B 106 13.338 -3.175 3.194 1.00 3.33 C ATOM 719 OE1 GLU B 106 13.054 -3.537 4.356 1.00 3.62 O ATOM 720 OE2 GLU B 106 13.973 -3.903 2.404 1.00 3.71 O ATOM 0 H GLU B 106 13.140 -0.988 0.157 1.00 2.53 H new ATOM 0 HA GLU B 106 12.163 -3.558 0.718 1.00 2.35 H new ATOM 0 HB2 GLU B 106 11.302 -0.810 1.718 1.00 2.43 H new ATOM 0 HB3 GLU B 106 10.846 -2.327 2.467 1.00 2.43 H new ATOM 0 HG2 GLU B 106 13.701 -1.344 2.154 1.00 2.88 H new ATOM 0 HG3 GLU B 106 12.736 -1.167 3.607 1.00 2.88 H new ATOM 727 N LEU B 107 10.030 -1.454 -0.676 1.00 1.63 N ATOM 728 CA LEU B 107 8.748 -1.345 -1.360 1.00 1.23 C ATOM 729 C LEU B 107 8.706 -2.239 -2.593 1.00 1.08 C ATOM 730 O LEU B 107 7.735 -2.952 -2.815 1.00 0.96 O ATOM 731 CB LEU B 107 8.491 0.095 -1.789 1.00 1.21 C ATOM 732 CG LEU B 107 8.335 1.098 -0.657 1.00 1.31 C ATOM 733 CD1 LEU B 107 8.347 2.510 -1.209 1.00 1.42 C ATOM 734 CD2 LEU B 107 7.045 0.842 0.101 1.00 1.19 C ATOM 0 H LEU B 107 10.567 -0.587 -0.648 1.00 1.63 H new ATOM 0 HA LEU B 107 7.977 -1.664 -0.659 1.00 1.23 H new ATOM 0 HB2 LEU B 107 9.314 0.418 -2.426 1.00 1.21 H new ATOM 0 HB3 LEU B 107 7.588 0.118 -2.399 1.00 1.21 H new ATOM 0 HG LEU B 107 9.171 0.981 0.032 1.00 1.31 H new ATOM 0 HD11 LEU B 107 8.235 3.221 -0.391 1.00 1.42 H new ATOM 0 HD12 LEU B 107 9.292 2.692 -1.721 1.00 1.42 H new ATOM 0 HD13 LEU B 107 7.523 2.633 -1.912 1.00 1.42 H new ATOM 0 HD21 LEU B 107 6.947 1.568 0.908 1.00 1.19 H new ATOM 0 HD22 LEU B 107 6.198 0.939 -0.579 1.00 1.19 H new ATOM 0 HD23 LEU B 107 7.062 -0.165 0.518 1.00 1.19 H new ATOM 746 N MET B 108 9.776 -2.204 -3.379 1.00 1.26 N ATOM 747 CA MET B 108 9.843 -2.990 -4.608 1.00 1.26 C ATOM 748 C MET B 108 9.835 -4.488 -4.314 1.00 1.17 C ATOM 749 O MET B 108 9.258 -5.269 -5.070 1.00 1.13 O ATOM 750 CB MET B 108 11.077 -2.609 -5.438 1.00 1.64 C ATOM 751 CG MET B 108 12.407 -2.953 -4.800 1.00 1.96 C ATOM 752 SD MET B 108 13.813 -2.394 -5.780 1.00 2.39 S ATOM 753 CE MET B 108 13.474 -0.640 -5.902 1.00 2.67 C ATOM 0 H MET B 108 10.606 -1.643 -3.189 1.00 1.26 H new ATOM 0 HA MET B 108 8.952 -2.759 -5.192 1.00 1.26 H new ATOM 0 HB2 MET B 108 11.015 -3.108 -6.405 1.00 1.64 H new ATOM 0 HB3 MET B 108 11.050 -1.537 -5.631 1.00 1.64 H new ATOM 0 HG2 MET B 108 12.458 -2.502 -3.809 1.00 1.96 H new ATOM 0 HG3 MET B 108 12.471 -4.032 -4.663 1.00 1.96 H new ATOM 0 HE1 MET B 108 14.407 -0.082 -5.816 1.00 2.67 H new ATOM 0 HE2 MET B 108 13.010 -0.425 -6.865 1.00 2.67 H new ATOM 0 HE3 MET B 108 12.799 -0.343 -5.099 1.00 2.67 H new ATOM 763 N ALA B 109 10.461 -4.891 -3.213 1.00 1.27 N ATOM 764 CA ALA B 109 10.500 -6.302 -2.846 1.00 1.30 C ATOM 765 C ALA B 109 9.120 -6.792 -2.420 1.00 0.99 C ATOM 766 O ALA B 109 8.664 -7.848 -2.864 1.00 1.01 O ATOM 767 CB ALA B 109 11.531 -6.548 -1.754 1.00 1.60 C ATOM 0 H ALA B 109 10.944 -4.268 -2.565 1.00 1.27 H new ATOM 0 HA ALA B 109 10.800 -6.873 -3.725 1.00 1.30 H new ATOM 0 HB1 ALA B 109 11.542 -7.607 -1.496 1.00 1.60 H new ATOM 0 HB2 ALA B 109 12.517 -6.251 -2.111 1.00 1.60 H new ATOM 0 HB3 ALA B 109 11.273 -5.963 -0.871 1.00 1.60 H new ATOM 773 N GLU B 110 8.455 -6.017 -1.573 1.00 0.80 N ATOM 774 CA GLU B 110 7.091 -6.355 -1.165 1.00 0.62 C ATOM 775 C GLU B 110 6.167 -6.283 -2.381 1.00 0.45 C ATOM 776 O GLU B 110 5.274 -7.101 -2.561 1.00 0.54 O ATOM 777 CB GLU B 110 6.596 -5.405 -0.075 1.00 0.56 C ATOM 778 CG GLU B 110 7.365 -5.514 1.233 1.00 0.60 C ATOM 779 CD GLU B 110 6.835 -4.575 2.300 1.00 0.83 C ATOM 780 OE1 GLU B 110 5.613 -4.342 2.337 1.00 1.49 O ATOM 781 OE2 GLU B 110 7.639 -4.078 3.120 1.00 1.48 O ATOM 0 H GLU B 110 8.827 -5.163 -1.159 1.00 0.80 H new ATOM 0 HA GLU B 110 7.087 -7.367 -0.759 1.00 0.62 H new ATOM 0 HB2 GLU B 110 6.664 -4.381 -0.441 1.00 0.56 H new ATOM 0 HB3 GLU B 110 5.542 -5.605 0.117 1.00 0.56 H new ATOM 0 HG2 GLU B 110 7.311 -6.540 1.598 1.00 0.60 H new ATOM 0 HG3 GLU B 110 8.417 -5.295 1.051 1.00 0.60 H new ATOM 788 N LYS B 111 6.436 -5.284 -3.203 1.00 0.41 N ATOM 789 CA LYS B 111 5.669 -5.100 -4.433 1.00 0.46 C ATOM 790 C LYS B 111 5.712 -6.352 -5.315 1.00 0.47 C ATOM 791 O LYS B 111 4.675 -6.885 -5.700 1.00 0.52 O ATOM 792 CB LYS B 111 6.190 -3.884 -5.209 1.00 0.63 C ATOM 793 CG LYS B 111 5.907 -3.926 -6.703 1.00 0.79 C ATOM 794 CD LYS B 111 6.378 -2.657 -7.391 1.00 0.89 C ATOM 795 CE LYS B 111 6.446 -2.823 -8.900 1.00 1.15 C ATOM 796 NZ LYS B 111 7.609 -3.651 -9.322 1.00 1.89 N ATOM 0 H LYS B 111 7.170 -4.593 -3.049 1.00 0.41 H new ATOM 0 HA LYS B 111 4.630 -4.925 -4.154 1.00 0.46 H new ATOM 0 HB2 LYS B 111 5.742 -2.982 -4.792 1.00 0.63 H new ATOM 0 HB3 LYS B 111 7.266 -3.805 -5.057 1.00 0.63 H new ATOM 0 HG2 LYS B 111 6.406 -4.788 -7.145 1.00 0.79 H new ATOM 0 HG3 LYS B 111 4.838 -4.056 -6.869 1.00 0.79 H new ATOM 0 HD2 LYS B 111 5.701 -1.838 -7.146 1.00 0.89 H new ATOM 0 HD3 LYS B 111 7.362 -2.382 -7.011 1.00 0.89 H new ATOM 0 HE2 LYS B 111 5.525 -3.285 -9.255 1.00 1.15 H new ATOM 0 HE3 LYS B 111 6.511 -1.841 -9.369 1.00 1.15 H new ATOM 0 HZ1 LYS B 111 7.375 -4.156 -10.201 1.00 1.89 H new ATOM 0 HZ2 LYS B 111 8.432 -3.036 -9.484 1.00 1.89 H new ATOM 0 HZ3 LYS B 111 7.833 -4.340 -8.576 1.00 1.89 H new ATOM 810 N ASP B 112 6.905 -6.836 -5.607 1.00 0.49 N ATOM 811 CA ASP B 112 7.061 -7.955 -6.534 1.00 0.58 C ATOM 812 C ASP B 112 6.718 -9.291 -5.884 1.00 0.53 C ATOM 813 O ASP B 112 6.569 -10.301 -6.571 1.00 0.63 O ATOM 814 CB ASP B 112 8.478 -7.989 -7.105 1.00 0.72 C ATOM 815 CG ASP B 112 8.628 -7.084 -8.310 1.00 2.65 C ATOM 816 OD1 ASP B 112 8.789 -7.601 -9.436 1.00 3.03 O ATOM 817 OD2 ASP B 112 8.575 -5.847 -8.144 1.00 3.08 O ATOM 0 H ASP B 112 7.779 -6.478 -5.221 1.00 0.49 H new ATOM 0 HA ASP B 112 6.354 -7.798 -7.349 1.00 0.58 H new ATOM 0 HB2 ASP B 112 9.186 -7.686 -6.334 1.00 0.72 H new ATOM 0 HB3 ASP B 112 8.731 -9.011 -7.386 1.00 0.72 H new ATOM 822 N SER B 113 6.577 -9.296 -4.568 1.00 0.44 N ATOM 823 CA SER B 113 6.255 -10.518 -3.844 1.00 0.43 C ATOM 824 C SER B 113 4.778 -10.562 -3.460 1.00 0.35 C ATOM 825 O SER B 113 4.258 -11.610 -3.076 1.00 0.40 O ATOM 826 CB SER B 113 7.130 -10.628 -2.592 1.00 0.44 C ATOM 827 OG SER B 113 8.509 -10.621 -2.930 1.00 0.55 O ATOM 0 H SER B 113 6.680 -8.470 -3.979 1.00 0.44 H new ATOM 0 HA SER B 113 6.456 -11.365 -4.500 1.00 0.43 H new ATOM 0 HB2 SER B 113 6.913 -9.798 -1.919 1.00 0.44 H new ATOM 0 HB3 SER B 113 6.889 -11.545 -2.055 1.00 0.44 H new ATOM 0 HG SER B 113 8.830 -9.696 -2.976 1.00 0.55 H new ATOM 833 N LEU B 114 4.107 -9.424 -3.569 1.00 0.27 N ATOM 834 CA LEU B 114 2.711 -9.311 -3.162 1.00 0.23 C ATOM 835 C LEU B 114 1.797 -9.876 -4.242 1.00 0.27 C ATOM 836 O LEU B 114 2.077 -9.754 -5.439 1.00 0.30 O ATOM 837 CB LEU B 114 2.368 -7.846 -2.892 1.00 0.17 C ATOM 838 CG LEU B 114 1.143 -7.603 -2.006 1.00 0.14 C ATOM 839 CD1 LEU B 114 1.483 -7.820 -0.540 1.00 0.14 C ATOM 840 CD2 LEU B 114 0.612 -6.201 -2.219 1.00 0.16 C ATOM 0 H LEU B 114 4.508 -8.561 -3.937 1.00 0.27 H new ATOM 0 HA LEU B 114 2.561 -9.886 -2.248 1.00 0.23 H new ATOM 0 HB2 LEU B 114 3.231 -7.370 -2.426 1.00 0.17 H new ATOM 0 HB3 LEU B 114 2.207 -7.348 -3.848 1.00 0.17 H new ATOM 0 HG LEU B 114 0.371 -8.319 -2.287 1.00 0.14 H new ATOM 0 HD11 LEU B 114 0.597 -7.641 0.069 1.00 0.14 H new ATOM 0 HD12 LEU B 114 1.824 -8.845 -0.393 1.00 0.14 H new ATOM 0 HD13 LEU B 114 2.272 -7.129 -0.243 1.00 0.14 H new ATOM 0 HD21 LEU B 114 -0.259 -6.041 -1.583 1.00 0.16 H new ATOM 0 HD22 LEU B 114 1.385 -5.476 -1.964 1.00 0.16 H new ATOM 0 HD23 LEU B 114 0.327 -6.075 -3.263 1.00 0.16 H new ATOM 852 N ASP B 115 0.721 -10.512 -3.808 1.00 0.29 N ATOM 853 CA ASP B 115 -0.230 -11.137 -4.720 1.00 0.34 C ATOM 854 C ASP B 115 -1.122 -10.084 -5.378 1.00 0.33 C ATOM 855 O ASP B 115 -1.654 -9.198 -4.704 1.00 0.29 O ATOM 856 CB ASP B 115 -1.085 -12.158 -3.961 1.00 0.37 C ATOM 857 CG ASP B 115 -1.903 -13.034 -4.884 1.00 0.49 C ATOM 858 OD1 ASP B 115 -3.054 -12.675 -5.186 1.00 1.23 O ATOM 859 OD2 ASP B 115 -1.394 -14.089 -5.307 1.00 1.21 O ATOM 0 H ASP B 115 0.481 -10.611 -2.822 1.00 0.29 H new ATOM 0 HA ASP B 115 0.326 -11.650 -5.505 1.00 0.34 H new ATOM 0 HB2 ASP B 115 -0.437 -12.786 -3.350 1.00 0.37 H new ATOM 0 HB3 ASP B 115 -1.753 -11.632 -3.279 1.00 0.37 H new ATOM 864 N PRO B 116 -1.301 -10.180 -6.710 1.00 0.41 N ATOM 865 CA PRO B 116 -2.036 -9.182 -7.506 1.00 0.46 C ATOM 866 C PRO B 116 -3.515 -9.064 -7.137 1.00 0.42 C ATOM 867 O PRO B 116 -4.169 -8.086 -7.503 1.00 0.47 O ATOM 868 CB PRO B 116 -1.891 -9.690 -8.944 1.00 0.55 C ATOM 869 CG PRO B 116 -1.625 -11.146 -8.801 1.00 0.55 C ATOM 870 CD PRO B 116 -0.799 -11.280 -7.555 1.00 0.50 C ATOM 0 HA PRO B 116 -1.635 -8.182 -7.338 1.00 0.46 H new ATOM 0 HB2 PRO B 116 -2.797 -9.507 -9.522 1.00 0.55 H new ATOM 0 HB3 PRO B 116 -1.075 -9.187 -9.462 1.00 0.55 H new ATOM 0 HG2 PRO B 116 -2.555 -11.709 -8.718 1.00 0.55 H new ATOM 0 HG3 PRO B 116 -1.093 -11.535 -9.669 1.00 0.55 H new ATOM 0 HD2 PRO B 116 -0.938 -12.251 -7.080 1.00 0.50 H new ATOM 0 HD3 PRO B 116 0.266 -11.177 -7.763 1.00 0.50 H new ATOM 878 N SER B 117 -4.045 -10.060 -6.430 1.00 0.36 N ATOM 879 CA SER B 117 -5.446 -10.036 -6.016 1.00 0.37 C ATOM 880 C SER B 117 -5.725 -8.842 -5.100 1.00 0.38 C ATOM 881 O SER B 117 -6.871 -8.411 -4.947 1.00 0.56 O ATOM 882 CB SER B 117 -5.815 -11.340 -5.308 1.00 0.37 C ATOM 883 OG SER B 117 -5.447 -12.459 -6.096 1.00 1.30 O ATOM 0 H SER B 117 -3.529 -10.889 -6.133 1.00 0.36 H new ATOM 0 HA SER B 117 -6.061 -9.934 -6.910 1.00 0.37 H new ATOM 0 HB2 SER B 117 -5.314 -11.389 -4.341 1.00 0.37 H new ATOM 0 HB3 SER B 117 -6.887 -11.363 -5.113 1.00 0.37 H new ATOM 0 HG SER B 117 -4.588 -12.811 -5.783 1.00 1.30 H new ATOM 889 N PHE B 118 -4.672 -8.304 -4.501 1.00 0.28 N ATOM 890 CA PHE B 118 -4.793 -7.120 -3.669 1.00 0.32 C ATOM 891 C PHE B 118 -4.486 -5.888 -4.501 1.00 0.44 C ATOM 892 O PHE B 118 -3.361 -5.392 -4.506 1.00 0.94 O ATOM 893 CB PHE B 118 -3.842 -7.202 -2.482 1.00 0.27 C ATOM 894 CG PHE B 118 -4.039 -8.434 -1.660 1.00 0.23 C ATOM 895 CD1 PHE B 118 -4.830 -8.403 -0.529 1.00 1.22 C ATOM 896 CD2 PHE B 118 -3.427 -9.622 -2.016 1.00 1.21 C ATOM 897 CE1 PHE B 118 -5.014 -9.535 0.230 1.00 1.21 C ATOM 898 CE2 PHE B 118 -3.606 -10.758 -1.264 1.00 1.23 C ATOM 899 CZ PHE B 118 -4.399 -10.716 -0.135 1.00 0.28 C ATOM 0 H PHE B 118 -3.723 -8.671 -4.577 1.00 0.28 H new ATOM 0 HA PHE B 118 -5.812 -7.056 -3.286 1.00 0.32 H new ATOM 0 HB2 PHE B 118 -2.814 -7.174 -2.844 1.00 0.27 H new ATOM 0 HB3 PHE B 118 -3.981 -6.324 -1.851 1.00 0.27 H new ATOM 0 HD1 PHE B 118 -5.309 -7.480 -0.237 1.00 1.22 H new ATOM 0 HD2 PHE B 118 -2.801 -9.657 -2.895 1.00 1.21 H new ATOM 0 HE1 PHE B 118 -5.639 -9.500 1.110 1.00 1.21 H new ATOM 0 HE2 PHE B 118 -3.128 -11.681 -1.556 1.00 1.23 H new ATOM 0 HZ PHE B 118 -4.538 -11.605 0.462 1.00 0.28 H new ATOM 909 N THR B 119 -5.502 -5.408 -5.201 1.00 0.39 N ATOM 910 CA THR B 119 -5.350 -4.305 -6.135 1.00 0.39 C ATOM 911 C THR B 119 -4.787 -3.055 -5.464 1.00 0.41 C ATOM 912 O THR B 119 -3.777 -2.514 -5.904 1.00 0.45 O ATOM 913 CB THR B 119 -6.697 -3.958 -6.795 1.00 0.44 C ATOM 914 OG1 THR B 119 -7.226 -5.116 -7.457 1.00 0.48 O ATOM 915 CG2 THR B 119 -6.536 -2.817 -7.792 1.00 0.45 C ATOM 0 H THR B 119 -6.453 -5.772 -5.137 1.00 0.39 H new ATOM 0 HA THR B 119 -4.641 -4.636 -6.894 1.00 0.39 H new ATOM 0 HB THR B 119 -7.390 -3.637 -6.017 1.00 0.44 H new ATOM 0 HG1 THR B 119 -8.084 -4.891 -7.874 1.00 0.48 H new ATOM 0 HG21 THR B 119 -7.501 -2.591 -8.245 1.00 0.45 H new ATOM 0 HG22 THR B 119 -6.161 -1.933 -7.276 1.00 0.45 H new ATOM 0 HG23 THR B 119 -5.830 -3.110 -8.569 1.00 0.45 H new ATOM 923 N HIS B 120 -5.434 -2.600 -4.404 1.00 0.44 N ATOM 924 CA HIS B 120 -5.036 -1.364 -3.749 1.00 0.51 C ATOM 925 C HIS B 120 -3.714 -1.519 -3.016 1.00 0.47 C ATOM 926 O HIS B 120 -2.894 -0.610 -3.027 1.00 0.57 O ATOM 927 CB HIS B 120 -6.127 -0.876 -2.805 1.00 0.60 C ATOM 928 CG HIS B 120 -7.383 -0.514 -3.522 1.00 0.92 C ATOM 929 ND1 HIS B 120 -7.438 0.437 -4.518 1.00 1.09 N ATOM 930 CD2 HIS B 120 -8.629 -1.020 -3.419 1.00 1.19 C ATOM 931 CE1 HIS B 120 -8.667 0.492 -4.997 1.00 1.40 C ATOM 932 NE2 HIS B 120 -9.413 -0.383 -4.349 1.00 1.47 N ATOM 0 H HIS B 120 -6.235 -3.066 -3.979 1.00 0.44 H new ATOM 0 HA HIS B 120 -4.893 -0.612 -4.525 1.00 0.51 H new ATOM 0 HB2 HIS B 120 -6.342 -1.653 -2.071 1.00 0.60 H new ATOM 0 HB3 HIS B 120 -5.764 -0.009 -2.254 1.00 0.60 H new ATOM 0 HD1 HIS B 120 -6.654 1.008 -4.835 1.00 1.09 H new ATOM 0 HD2 HIS B 120 -8.951 -1.787 -2.730 1.00 1.19 H new ATOM 0 HE1 HIS B 120 -9.006 1.145 -5.788 1.00 1.40 H new ATOM 941 N ALA B 121 -3.510 -2.667 -2.383 1.00 0.37 N ATOM 942 CA ALA B 121 -2.241 -2.962 -1.727 1.00 0.33 C ATOM 943 C ALA B 121 -1.103 -2.913 -2.736 1.00 0.38 C ATOM 944 O ALA B 121 -0.032 -2.368 -2.471 1.00 0.47 O ATOM 945 CB ALA B 121 -2.296 -4.322 -1.055 1.00 0.27 C ATOM 0 H ALA B 121 -4.206 -3.409 -2.309 1.00 0.37 H new ATOM 0 HA ALA B 121 -2.060 -2.207 -0.962 1.00 0.33 H new ATOM 0 HB1 ALA B 121 -1.342 -4.527 -0.570 1.00 0.27 H new ATOM 0 HB2 ALA B 121 -3.091 -4.327 -0.309 1.00 0.27 H new ATOM 0 HB3 ALA B 121 -2.495 -5.090 -1.803 1.00 0.27 H new ATOM 951 N MET B 122 -1.373 -3.462 -3.906 1.00 0.35 N ATOM 952 CA MET B 122 -0.421 -3.459 -5.003 1.00 0.34 C ATOM 953 C MET B 122 -0.262 -2.053 -5.573 1.00 0.38 C ATOM 954 O MET B 122 0.839 -1.629 -5.927 1.00 0.41 O ATOM 955 CB MET B 122 -0.882 -4.433 -6.089 1.00 0.37 C ATOM 956 CG MET B 122 -0.571 -5.889 -5.786 1.00 0.38 C ATOM 957 SD MET B 122 1.045 -6.416 -6.400 1.00 0.49 S ATOM 958 CE MET B 122 2.138 -5.265 -5.574 1.00 0.63 C ATOM 0 H MET B 122 -2.257 -3.922 -4.123 1.00 0.35 H new ATOM 0 HA MET B 122 0.551 -3.782 -4.629 1.00 0.34 H new ATOM 0 HB2 MET B 122 -1.957 -4.323 -6.228 1.00 0.37 H new ATOM 0 HB3 MET B 122 -0.409 -4.160 -7.032 1.00 0.37 H new ATOM 0 HG2 MET B 122 -0.611 -6.045 -4.708 1.00 0.38 H new ATOM 0 HG3 MET B 122 -1.343 -6.518 -6.229 1.00 0.38 H new ATOM 0 HE1 MET B 122 3.167 -5.462 -5.874 1.00 0.63 H new ATOM 0 HE2 MET B 122 1.868 -4.245 -5.849 1.00 0.63 H new ATOM 0 HE3 MET B 122 2.045 -5.386 -4.495 1.00 0.63 H new ATOM 968 N GLN B 123 -1.372 -1.335 -5.638 1.00 0.44 N ATOM 969 CA GLN B 123 -1.382 0.024 -6.161 1.00 0.53 C ATOM 970 C GLN B 123 -0.656 0.991 -5.226 1.00 0.54 C ATOM 971 O GLN B 123 0.120 1.829 -5.685 1.00 0.62 O ATOM 972 CB GLN B 123 -2.825 0.471 -6.437 1.00 0.65 C ATOM 973 CG GLN B 123 -3.031 1.975 -6.465 1.00 0.83 C ATOM 974 CD GLN B 123 -4.478 2.351 -6.722 1.00 1.12 C ATOM 975 OE1 GLN B 123 -5.279 2.457 -5.791 1.00 1.60 O ATOM 976 NE2 GLN B 123 -4.822 2.549 -7.984 1.00 1.76 N ATOM 0 H GLN B 123 -2.285 -1.673 -5.333 1.00 0.44 H new ATOM 0 HA GLN B 123 -0.836 0.035 -7.104 1.00 0.53 H new ATOM 0 HB2 GLN B 123 -3.142 0.057 -7.394 1.00 0.65 H new ATOM 0 HB3 GLN B 123 -3.475 0.043 -5.674 1.00 0.65 H new ATOM 0 HG2 GLN B 123 -2.710 2.402 -5.515 1.00 0.83 H new ATOM 0 HG3 GLN B 123 -2.401 2.412 -7.240 1.00 0.83 H new ATOM 0 HE21 GLN B 123 -4.127 2.451 -8.724 1.00 1.76 H new ATOM 0 HE22 GLN B 123 -5.783 2.800 -8.217 1.00 1.76 H new ATOM 985 N LEU B 124 -0.884 0.870 -3.927 1.00 0.49 N ATOM 986 CA LEU B 124 -0.254 1.770 -2.967 1.00 0.50 C ATOM 987 C LEU B 124 1.253 1.535 -2.922 1.00 0.45 C ATOM 988 O LEU B 124 2.035 2.480 -2.792 1.00 0.52 O ATOM 989 CB LEU B 124 -0.891 1.625 -1.585 1.00 0.50 C ATOM 990 CG LEU B 124 -2.362 2.036 -1.518 1.00 0.56 C ATOM 991 CD1 LEU B 124 -3.003 1.539 -0.233 1.00 0.49 C ATOM 992 CD2 LEU B 124 -2.493 3.546 -1.625 1.00 0.83 C ATOM 0 H LEU B 124 -1.494 0.165 -3.514 1.00 0.49 H new ATOM 0 HA LEU B 124 -0.419 2.797 -3.294 1.00 0.50 H new ATOM 0 HB2 LEU B 124 -0.802 0.587 -1.265 1.00 0.50 H new ATOM 0 HB3 LEU B 124 -0.326 2.227 -0.874 1.00 0.50 H new ATOM 0 HG LEU B 124 -2.884 1.579 -2.359 1.00 0.56 H new ATOM 0 HD11 LEU B 124 -4.049 1.843 -0.207 1.00 0.49 H new ATOM 0 HD12 LEU B 124 -2.940 0.452 -0.192 1.00 0.49 H new ATOM 0 HD13 LEU B 124 -2.480 1.965 0.623 1.00 0.49 H new ATOM 0 HD21 LEU B 124 -3.546 3.824 -1.576 1.00 0.83 H new ATOM 0 HD22 LEU B 124 -1.954 4.017 -0.803 1.00 0.83 H new ATOM 0 HD23 LEU B 124 -2.073 3.881 -2.573 1.00 0.83 H new ATOM 1004 N LEU B 125 1.653 0.270 -3.056 1.00 0.37 N ATOM 1005 CA LEU B 125 3.070 -0.079 -3.142 1.00 0.35 C ATOM 1006 C LEU B 125 3.665 0.542 -4.391 1.00 0.46 C ATOM 1007 O LEU B 125 4.786 1.040 -4.377 1.00 0.52 O ATOM 1008 CB LEU B 125 3.260 -1.597 -3.202 1.00 0.28 C ATOM 1009 CG LEU B 125 3.232 -2.333 -1.870 1.00 0.25 C ATOM 1010 CD1 LEU B 125 3.172 -3.825 -2.123 1.00 0.21 C ATOM 1011 CD2 LEU B 125 4.465 -1.996 -1.048 1.00 0.33 C ATOM 0 H LEU B 125 1.018 -0.527 -3.107 1.00 0.37 H new ATOM 0 HA LEU B 125 3.571 0.301 -2.252 1.00 0.35 H new ATOM 0 HB2 LEU B 125 2.481 -2.014 -3.840 1.00 0.28 H new ATOM 0 HB3 LEU B 125 4.214 -1.804 -3.687 1.00 0.28 H new ATOM 0 HG LEU B 125 2.350 -2.021 -1.311 1.00 0.25 H new ATOM 0 HD11 LEU B 125 3.152 -4.355 -1.171 1.00 0.21 H new ATOM 0 HD12 LEU B 125 2.271 -4.062 -2.689 1.00 0.21 H new ATOM 0 HD13 LEU B 125 4.050 -4.133 -2.691 1.00 0.21 H new ATOM 0 HD21 LEU B 125 4.427 -2.531 -0.099 1.00 0.33 H new ATOM 0 HD22 LEU B 125 5.360 -2.291 -1.596 1.00 0.33 H new ATOM 0 HD23 LEU B 125 4.494 -0.923 -0.858 1.00 0.33 H new ATOM 1023 N THR B 126 2.886 0.531 -5.460 1.00 0.55 N ATOM 1024 CA THR B 126 3.353 1.060 -6.727 1.00 0.74 C ATOM 1025 C THR B 126 3.526 2.575 -6.641 1.00 0.92 C ATOM 1026 O THR B 126 4.557 3.120 -7.035 1.00 1.07 O ATOM 1027 CB THR B 126 2.376 0.708 -7.867 1.00 0.81 C ATOM 1028 OG1 THR B 126 2.308 -0.715 -8.026 1.00 0.86 O ATOM 1029 CG2 THR B 126 2.799 1.358 -9.176 1.00 0.91 C ATOM 0 H THR B 126 1.934 0.164 -5.475 1.00 0.55 H new ATOM 0 HA THR B 126 4.318 0.603 -6.945 1.00 0.74 H new ATOM 0 HB THR B 126 1.391 1.092 -7.603 1.00 0.81 H new ATOM 0 HG1 THR B 126 1.685 -1.088 -7.368 1.00 0.86 H new ATOM 0 HG21 THR B 126 2.091 1.091 -9.960 1.00 0.91 H new ATOM 0 HG22 THR B 126 2.816 2.441 -9.056 1.00 0.91 H new ATOM 0 HG23 THR B 126 3.794 1.008 -9.451 1.00 0.91 H new ATOM 1037 N ALA B 127 2.515 3.236 -6.085 1.00 0.96 N ATOM 1038 CA ALA B 127 2.495 4.688 -5.992 1.00 1.09 C ATOM 1039 C ALA B 127 3.640 5.226 -5.139 1.00 1.18 C ATOM 1040 O ALA B 127 4.310 6.184 -5.524 1.00 1.38 O ATOM 1041 CB ALA B 127 1.160 5.148 -5.430 1.00 1.18 C ATOM 0 H ALA B 127 1.692 2.781 -5.689 1.00 0.96 H new ATOM 0 HA ALA B 127 2.628 5.086 -6.998 1.00 1.09 H new ATOM 0 HB1 ALA B 127 1.149 6.236 -5.362 1.00 1.18 H new ATOM 0 HB2 ALA B 127 0.355 4.818 -6.087 1.00 1.18 H new ATOM 0 HB3 ALA B 127 1.017 4.721 -4.437 1.00 1.18 H new ATOM 1047 N GLU B 128 3.861 4.606 -3.980 1.00 1.12 N ATOM 1048 CA GLU B 128 4.928 5.036 -3.078 1.00 1.31 C ATOM 1049 C GLU B 128 6.284 4.926 -3.766 1.00 1.38 C ATOM 1050 O GLU B 128 7.149 5.791 -3.614 1.00 1.62 O ATOM 1051 CB GLU B 128 4.927 4.202 -1.797 1.00 1.35 C ATOM 1052 CG GLU B 128 5.820 4.768 -0.703 1.00 1.46 C ATOM 1053 CD GLU B 128 5.242 6.003 -0.042 1.00 1.46 C ATOM 1054 OE1 GLU B 128 5.220 7.075 -0.675 1.00 2.01 O ATOM 1055 OE2 GLU B 128 4.814 5.909 1.124 1.00 1.95 O ATOM 0 H GLU B 128 3.319 3.809 -3.645 1.00 1.12 H new ATOM 0 HA GLU B 128 4.746 6.078 -2.815 1.00 1.31 H new ATOM 0 HB2 GLU B 128 3.907 4.130 -1.421 1.00 1.35 H new ATOM 0 HB3 GLU B 128 5.252 3.189 -2.032 1.00 1.35 H new ATOM 0 HG2 GLU B 128 5.986 4.002 0.055 1.00 1.46 H new ATOM 0 HG3 GLU B 128 6.794 5.013 -1.128 1.00 1.46 H new ATOM 1062 N ILE B 129 6.447 3.873 -4.554 1.00 1.24 N ATOM 1063 CA ILE B 129 7.677 3.676 -5.300 1.00 1.42 C ATOM 1064 C ILE B 129 7.846 4.777 -6.339 1.00 1.64 C ATOM 1065 O ILE B 129 8.934 5.329 -6.496 1.00 1.92 O ATOM 1066 CB ILE B 129 7.721 2.289 -5.971 1.00 1.32 C ATOM 1067 CG1 ILE B 129 7.767 1.211 -4.895 1.00 1.14 C ATOM 1068 CG2 ILE B 129 8.926 2.167 -6.900 1.00 1.59 C ATOM 1069 CD1 ILE B 129 7.617 -0.192 -5.426 1.00 1.01 C ATOM 0 H ILE B 129 5.745 3.146 -4.692 1.00 1.24 H new ATOM 0 HA ILE B 129 8.505 3.724 -4.593 1.00 1.42 H new ATOM 0 HB ILE B 129 6.823 2.161 -6.576 1.00 1.32 H new ATOM 0 HG12 ILE B 129 8.713 1.287 -4.360 1.00 1.14 H new ATOM 0 HG13 ILE B 129 6.975 1.401 -4.171 1.00 1.14 H new ATOM 0 HG21 ILE B 129 8.932 1.179 -7.360 1.00 1.59 H new ATOM 0 HG22 ILE B 129 8.865 2.929 -7.677 1.00 1.59 H new ATOM 0 HG23 ILE B 129 9.843 2.306 -6.327 1.00 1.59 H new ATOM 0 HD11 ILE B 129 7.660 -0.901 -4.599 1.00 1.01 H new ATOM 0 HD12 ILE B 129 6.658 -0.287 -5.936 1.00 1.01 H new ATOM 0 HD13 ILE B 129 8.424 -0.404 -6.128 1.00 1.01 H new