USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 454 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 16 TYR OH : rot 148:sc= 1.09 USER MOD Set 1.2: A 22 SER OG : rot 105:sc= 0.712 USER MOD Single : A 10 MET CE :methyl 162:sc= -0.241 (180deg=-0.826) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.15! C(o=-1.2!,f=-1.2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -150:sc= -0.968 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -0.544 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.0113 K(o=-0.011,f=-0.69) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc=-0.00109 USER MOD Single : A 65 ASN : amide:sc= -0.255 K(o=-0.25,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 -5.751 -7.954 3.084 1.00 0.00 N ATOM 67 CA ARG A 8 -6.908 -7.090 2.882 1.00 0.00 C ATOM 68 C ARG A 8 -6.689 -6.157 1.695 1.00 0.00 C ATOM 69 O ARG A 8 -5.563 -5.747 1.415 1.00 0.00 O ATOM 70 CB ARG A 8 -7.186 -6.271 4.144 1.00 0.00 C ATOM 71 CG ARG A 8 -6.291 -5.051 4.287 1.00 0.00 C ATOM 72 CD ARG A 8 -6.100 -4.668 5.746 1.00 0.00 C ATOM 73 NE ARG A 8 -7.358 -4.281 6.380 1.00 0.00 N ATOM 74 CZ ARG A 8 -7.456 -3.904 7.650 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.376 -3.864 8.418 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.636 -3.567 8.154 1.00 0.00 N ATOM 0 HA ARG A 8 -7.770 -7.723 2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.227 -5.948 4.136 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.057 -6.910 5.018 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.321 -5.255 3.833 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.727 -4.213 3.744 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.665 -5.508 6.287 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.391 -3.843 5.814 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.208 -4.301 5.816 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.467 -4.123 8.034 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.454 -3.574 9.393 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.469 -3.597 7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.710 -3.278 9.129 1.00 0.00 H new ATOM 90 N ARG A 9 -7.774 -5.826 1.001 1.00 0.00 N ATOM 91 CA ARG A 9 -7.700 -4.943 -0.156 1.00 0.00 C ATOM 92 C ARG A 9 -7.912 -3.489 0.254 1.00 0.00 C ATOM 93 O ARG A 9 -8.959 -3.133 0.794 1.00 0.00 O ATOM 94 CB ARG A 9 -8.743 -5.347 -1.200 1.00 0.00 C ATOM 95 CG ARG A 9 -8.391 -6.619 -1.953 1.00 0.00 C ATOM 96 CD ARG A 9 -9.627 -7.278 -2.544 1.00 0.00 C ATOM 97 NE ARG A 9 -10.589 -7.661 -1.514 1.00 0.00 N ATOM 98 CZ ARG A 9 -11.587 -6.882 -1.114 1.00 0.00 C ATOM 99 NH1 ARG A 9 -11.755 -5.683 -1.655 1.00 0.00 N ATOM 100 NH2 ARG A 9 -12.421 -7.301 -0.171 1.00 0.00 N ATOM 0 H ARG A 9 -8.714 -6.156 1.220 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.705 -5.038 -0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.705 -5.482 -0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -8.863 -4.533 -1.915 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.685 -6.387 -2.750 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.893 -7.316 -1.279 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.102 -6.593 -3.247 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.331 -8.161 -3.110 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.489 -8.578 -1.078 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.117 -5.357 -2.381 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.523 -5.087 -1.346 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.296 -8.223 0.248 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.187 -6.701 0.135 1.00 0.00 H new ATOM 114 N MET A 10 -6.911 -2.655 -0.004 1.00 0.00 N ATOM 115 CA MET A 10 -6.988 -1.239 0.338 1.00 0.00 C ATOM 116 C MET A 10 -7.201 -0.389 -0.910 1.00 0.00 C ATOM 117 O MET A 10 -6.823 -0.782 -2.013 1.00 0.00 O ATOM 118 CB MET A 10 -5.714 -0.797 1.060 1.00 0.00 C ATOM 119 CG MET A 10 -5.155 -1.847 2.006 1.00 0.00 C ATOM 120 SD MET A 10 -4.104 -1.139 3.288 1.00 0.00 S ATOM 121 CE MET A 10 -5.304 -0.201 4.230 1.00 0.00 C ATOM 0 H MET A 10 -6.037 -2.935 -0.449 1.00 0.00 H new ATOM 0 HA MET A 10 -7.841 -1.097 1.002 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.955 -0.547 0.319 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.922 0.113 1.623 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.980 -2.385 2.474 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.582 -2.577 1.434 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.895 0.029 5.214 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.532 0.727 3.706 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.216 -0.787 4.344 1.00 0.00 H new ATOM 131 N VAL A 11 -7.809 0.779 -0.728 1.00 0.00 N ATOM 132 CA VAL A 11 -8.071 1.686 -1.840 1.00 0.00 C ATOM 133 C VAL A 11 -7.256 2.967 -1.708 1.00 0.00 C ATOM 134 O VAL A 11 -7.447 3.743 -0.773 1.00 0.00 O ATOM 135 CB VAL A 11 -9.566 2.048 -1.928 1.00 0.00 C ATOM 136 CG1 VAL A 11 -10.011 2.786 -0.675 1.00 0.00 C ATOM 137 CG2 VAL A 11 -9.839 2.880 -3.172 1.00 0.00 C ATOM 0 H VAL A 11 -8.129 1.120 0.179 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.777 1.164 -2.751 1.00 0.00 H new ATOM 0 HB VAL A 11 -10.142 1.126 -2.001 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.069 3.034 -0.755 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.852 2.152 0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.431 3.703 -0.567 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.900 3.127 -3.219 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.254 3.799 -3.131 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.559 2.311 -4.059 1.00 0.00 H new ATOM 147 N ALA A 12 -6.346 3.182 -2.653 1.00 0.00 N ATOM 148 CA ALA A 12 -5.502 4.371 -2.644 1.00 0.00 C ATOM 149 C ALA A 12 -6.341 5.639 -2.527 1.00 0.00 C ATOM 150 O ALA A 12 -7.278 5.849 -3.299 1.00 0.00 O ATOM 151 CB ALA A 12 -4.643 4.418 -3.899 1.00 0.00 C ATOM 0 H ALA A 12 -6.175 2.549 -3.434 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.850 4.317 -1.772 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.018 5.311 -3.879 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.009 3.532 -3.939 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.286 4.445 -4.779 1.00 0.00 H new ATOM 157 N LEU A 13 -6.001 6.481 -1.558 1.00 0.00 N ATOM 158 CA LEU A 13 -6.724 7.729 -1.340 1.00 0.00 C ATOM 159 C LEU A 13 -6.084 8.873 -2.120 1.00 0.00 C ATOM 160 O LEU A 13 -6.753 9.839 -2.486 1.00 0.00 O ATOM 161 CB LEU A 13 -6.756 8.069 0.151 1.00 0.00 C ATOM 162 CG LEU A 13 -7.466 7.060 1.054 1.00 0.00 C ATOM 163 CD1 LEU A 13 -7.192 7.368 2.518 1.00 0.00 C ATOM 164 CD2 LEU A 13 -8.963 7.058 0.779 1.00 0.00 C ATOM 0 H LEU A 13 -5.229 6.322 -0.910 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.745 7.596 -1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.729 8.179 0.500 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.240 9.038 0.272 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.075 6.067 0.833 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.706 6.639 3.145 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.120 7.317 2.706 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.554 8.369 2.753 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.452 6.334 1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.369 8.051 0.971 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.141 6.788 -0.262 1.00 0.00 H new ATOM 176 N TYR A 14 -4.785 8.755 -2.373 1.00 0.00 N ATOM 177 CA TYR A 14 -4.054 9.780 -3.110 1.00 0.00 C ATOM 178 C TYR A 14 -2.855 9.177 -3.836 1.00 0.00 C ATOM 179 O TYR A 14 -2.143 8.335 -3.289 1.00 0.00 O ATOM 180 CB TYR A 14 -3.587 10.885 -2.161 1.00 0.00 C ATOM 181 CG TYR A 14 -4.651 11.333 -1.184 1.00 0.00 C ATOM 182 CD1 TYR A 14 -5.527 12.362 -1.506 1.00 0.00 C ATOM 183 CD2 TYR A 14 -4.778 10.729 0.061 1.00 0.00 C ATOM 184 CE1 TYR A 14 -6.500 12.776 -0.616 1.00 0.00 C ATOM 185 CE2 TYR A 14 -5.749 11.135 0.956 1.00 0.00 C ATOM 186 CZ TYR A 14 -6.607 12.159 0.613 1.00 0.00 C ATOM 187 OH TYR A 14 -7.574 12.568 1.502 1.00 0.00 O ATOM 0 H TYR A 14 -4.217 7.961 -2.079 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.728 10.209 -3.852 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.720 10.531 -1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.260 11.743 -2.748 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.446 12.847 -2.468 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.106 9.929 0.334 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.173 13.578 -0.881 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.836 10.653 1.919 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.515 12.031 2.320 1.00 0.00 H new ATOM 197 N ASP A 15 -2.638 9.616 -5.071 1.00 0.00 N ATOM 198 CA ASP A 15 -1.525 9.122 -5.873 1.00 0.00 C ATOM 199 C ASP A 15 -0.219 9.184 -5.087 1.00 0.00 C ATOM 200 O ASP A 15 0.173 10.244 -4.597 1.00 0.00 O ATOM 201 CB ASP A 15 -1.397 9.936 -7.162 1.00 0.00 C ATOM 202 CG ASP A 15 -0.571 11.193 -6.974 1.00 0.00 C ATOM 203 OD1 ASP A 15 -1.082 12.152 -6.360 1.00 0.00 O ATOM 204 OD2 ASP A 15 0.587 11.217 -7.442 1.00 0.00 O ATOM 0 H ASP A 15 -3.218 10.313 -5.538 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.726 8.081 -6.127 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.941 9.317 -7.935 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.391 10.208 -7.517 1.00 0.00 H new ATOM 209 N TYR A 16 0.449 8.042 -4.969 1.00 0.00 N ATOM 210 CA TYR A 16 1.709 7.966 -4.239 1.00 0.00 C ATOM 211 C TYR A 16 2.896 7.978 -5.198 1.00 0.00 C ATOM 212 O TYR A 16 2.756 7.668 -6.381 1.00 0.00 O ATOM 213 CB TYR A 16 1.748 6.702 -3.378 1.00 0.00 C ATOM 214 CG TYR A 16 3.068 6.491 -2.672 1.00 0.00 C ATOM 215 CD1 TYR A 16 3.468 7.332 -1.640 1.00 0.00 C ATOM 216 CD2 TYR A 16 3.915 5.452 -3.036 1.00 0.00 C ATOM 217 CE1 TYR A 16 4.674 7.144 -0.992 1.00 0.00 C ATOM 218 CE2 TYR A 16 5.122 5.255 -2.392 1.00 0.00 C ATOM 219 CZ TYR A 16 5.497 6.104 -1.371 1.00 0.00 C ATOM 220 OH TYR A 16 6.698 5.912 -0.729 1.00 0.00 O ATOM 0 H TYR A 16 0.139 7.156 -5.369 1.00 0.00 H new ATOM 0 HA TYR A 16 1.778 8.841 -3.592 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.952 6.754 -2.635 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.540 5.837 -4.008 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.825 8.146 -1.339 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.625 4.787 -3.836 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.970 7.808 -0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.768 4.441 -2.686 1.00 0.00 H new ATOM 0 HH TYR A 16 6.909 4.955 -0.710 1.00 0.00 H new ATOM 230 N ASP A 17 4.064 8.339 -4.678 1.00 0.00 N ATOM 231 CA ASP A 17 5.277 8.390 -5.486 1.00 0.00 C ATOM 232 C ASP A 17 6.520 8.336 -4.604 1.00 0.00 C ATOM 233 O ASP A 17 6.887 9.310 -3.945 1.00 0.00 O ATOM 234 CB ASP A 17 5.295 9.662 -6.336 1.00 0.00 C ATOM 235 CG ASP A 17 4.646 9.461 -7.692 1.00 0.00 C ATOM 236 OD1 ASP A 17 5.282 8.838 -8.568 1.00 0.00 O ATOM 237 OD2 ASP A 17 3.502 9.926 -7.876 1.00 0.00 O ATOM 0 H ASP A 17 4.197 8.601 -3.701 1.00 0.00 H new ATOM 0 HA ASP A 17 5.283 7.521 -6.144 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.777 10.459 -5.803 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.326 9.989 -6.474 1.00 0.00 H new ATOM 242 N PRO A 18 7.184 7.171 -4.588 1.00 0.00 N ATOM 243 CA PRO A 18 8.396 6.961 -3.790 1.00 0.00 C ATOM 244 C PRO A 18 9.588 7.745 -4.328 1.00 0.00 C ATOM 245 O PRO A 18 10.696 7.647 -3.802 1.00 0.00 O ATOM 246 CB PRO A 18 8.646 5.456 -3.913 1.00 0.00 C ATOM 247 CG PRO A 18 8.000 5.069 -5.198 1.00 0.00 C ATOM 248 CD PRO A 18 6.804 5.968 -5.348 1.00 0.00 C ATOM 0 HA PRO A 18 8.271 7.304 -2.763 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.713 5.231 -3.923 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.213 4.913 -3.073 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.689 5.193 -6.034 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.701 4.021 -5.184 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.604 6.200 -6.394 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.902 5.507 -4.946 1.00 0.00 H new ATOM 256 N ARG A 19 9.352 8.524 -5.380 1.00 0.00 N ATOM 257 CA ARG A 19 10.407 9.324 -5.990 1.00 0.00 C ATOM 258 C ARG A 19 10.401 10.745 -5.433 1.00 0.00 C ATOM 259 O ARG A 19 11.363 11.492 -5.606 1.00 0.00 O ATOM 260 CB ARG A 19 10.235 9.359 -7.509 1.00 0.00 C ATOM 261 CG ARG A 19 10.244 7.984 -8.155 1.00 0.00 C ATOM 262 CD ARG A 19 10.181 8.080 -9.672 1.00 0.00 C ATOM 263 NE ARG A 19 11.282 8.870 -10.216 1.00 0.00 N ATOM 264 CZ ARG A 19 11.250 10.193 -10.332 1.00 0.00 C ATOM 265 NH1 ARG A 19 10.178 10.870 -9.943 1.00 0.00 N ATOM 266 NH2 ARG A 19 12.291 10.841 -10.837 1.00 0.00 N ATOM 0 H ARG A 19 8.440 8.618 -5.827 1.00 0.00 H new ATOM 0 HA ARG A 19 11.365 8.862 -5.751 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.296 9.857 -7.748 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.034 9.960 -7.943 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.147 7.448 -7.861 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.396 7.404 -7.791 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.208 7.078 -10.100 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.232 8.528 -9.968 1.00 0.00 H new ATOM 0 HE ARG A 19 12.122 8.379 -10.524 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.376 10.375 -9.554 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.156 11.886 -10.033 1.00 0.00 H new ATOM 0 HH21 ARG A 19 13.117 10.324 -11.137 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.265 11.857 -10.926 1.00 0.00 H new ATOM 280 N GLU A 20 9.311 11.110 -4.765 1.00 0.00 N ATOM 281 CA GLU A 20 9.181 12.441 -4.185 1.00 0.00 C ATOM 282 C GLU A 20 8.851 12.357 -2.698 1.00 0.00 C ATOM 283 O GLU A 20 9.522 12.967 -1.866 1.00 0.00 O ATOM 284 CB GLU A 20 8.097 13.236 -4.916 1.00 0.00 C ATOM 285 CG GLU A 20 8.350 13.382 -6.407 1.00 0.00 C ATOM 286 CD GLU A 20 9.249 14.557 -6.735 1.00 0.00 C ATOM 287 OE1 GLU A 20 8.873 15.702 -6.408 1.00 0.00 O ATOM 288 OE2 GLU A 20 10.330 14.332 -7.319 1.00 0.00 O ATOM 0 H GLU A 20 8.506 10.503 -4.612 1.00 0.00 H new ATOM 0 HA GLU A 20 10.136 12.954 -4.298 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.135 12.746 -4.766 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.023 14.228 -4.470 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.803 12.466 -6.786 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.398 13.503 -6.923 1.00 0.00 H new ATOM 295 N SER A 21 7.810 11.597 -2.372 1.00 0.00 N ATOM 296 CA SER A 21 7.387 11.435 -0.986 1.00 0.00 C ATOM 297 C SER A 21 8.470 10.744 -0.163 1.00 0.00 C ATOM 298 O SER A 21 8.721 11.110 0.985 1.00 0.00 O ATOM 299 CB SER A 21 6.088 10.630 -0.918 1.00 0.00 C ATOM 300 OG SER A 21 5.008 11.356 -1.480 1.00 0.00 O ATOM 0 H SER A 21 7.245 11.084 -3.048 1.00 0.00 H new ATOM 0 HA SER A 21 7.215 12.426 -0.567 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.213 9.687 -1.450 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.863 10.383 0.120 1.00 0.00 H new ATOM 0 HG SER A 21 4.190 10.819 -1.426 1.00 0.00 H new ATOM 306 N SER A 22 9.109 9.743 -0.760 1.00 0.00 N ATOM 307 CA SER A 22 10.163 8.997 -0.083 1.00 0.00 C ATOM 308 C SER A 22 11.532 9.604 -0.375 1.00 0.00 C ATOM 309 O SER A 22 11.785 10.138 -1.455 1.00 0.00 O ATOM 310 CB SER A 22 10.139 7.531 -0.518 1.00 0.00 C ATOM 311 OG SER A 22 9.261 6.772 0.295 1.00 0.00 O ATOM 0 H SER A 22 8.915 9.430 -1.711 1.00 0.00 H new ATOM 0 HA SER A 22 9.982 9.053 0.990 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.825 7.463 -1.560 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.145 7.115 -0.460 1.00 0.00 H new ATOM 0 HG SER A 22 8.437 6.583 -0.201 1.00 0.00 H new ATOM 317 N PRO A 23 12.438 9.521 0.611 1.00 0.00 N ATOM 318 CA PRO A 23 13.797 10.056 0.484 1.00 0.00 C ATOM 319 C PRO A 23 14.646 9.255 -0.497 1.00 0.00 C ATOM 320 O PRO A 23 15.856 9.454 -0.591 1.00 0.00 O ATOM 321 CB PRO A 23 14.360 9.935 1.902 1.00 0.00 C ATOM 322 CG PRO A 23 13.582 8.826 2.524 1.00 0.00 C ATOM 323 CD PRO A 23 12.205 8.899 1.925 1.00 0.00 C ATOM 0 HA PRO A 23 13.799 11.074 0.096 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.427 9.711 1.887 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.238 10.865 2.457 1.00 0.00 H new ATOM 0 HG2 PRO A 23 14.046 7.861 2.319 1.00 0.00 H new ATOM 0 HG3 PRO A 23 13.543 8.937 3.608 1.00 0.00 H new ATOM 0 HD2 PRO A 23 11.756 7.911 1.828 1.00 0.00 H new ATOM 0 HD3 PRO A 23 11.531 9.496 2.539 1.00 0.00 H new ATOM 331 N ASN A 24 14.003 8.348 -1.226 1.00 0.00 N ATOM 332 CA ASN A 24 14.700 7.516 -2.200 1.00 0.00 C ATOM 333 C ASN A 24 15.510 6.426 -1.504 1.00 0.00 C ATOM 334 O ASN A 24 16.661 6.172 -1.856 1.00 0.00 O ATOM 335 CB ASN A 24 15.622 8.375 -3.068 1.00 0.00 C ATOM 336 CG ASN A 24 15.028 9.738 -3.369 1.00 0.00 C ATOM 337 OD1 ASN A 24 13.871 9.847 -3.774 1.00 0.00 O ATOM 338 ND2 ASN A 24 15.821 10.785 -3.172 1.00 0.00 N ATOM 0 H ASN A 24 13.001 8.171 -1.160 1.00 0.00 H new ATOM 0 HA ASN A 24 13.953 7.040 -2.835 1.00 0.00 H new ATOM 0 HB2 ASN A 24 16.579 8.502 -2.561 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.824 7.855 -4.004 1.00 0.00 H new ATOM 0 HD21 ASN A 24 15.477 11.727 -3.358 1.00 0.00 H new ATOM 0 HD22 ASN A 24 16.774 10.647 -2.835 1.00 0.00 H new ATOM 345 N VAL A 25 14.898 5.783 -0.514 1.00 0.00 N ATOM 346 CA VAL A 25 15.560 4.719 0.231 1.00 0.00 C ATOM 347 C VAL A 25 15.150 3.346 -0.290 1.00 0.00 C ATOM 348 O VAL A 25 14.185 2.751 0.191 1.00 0.00 O ATOM 349 CB VAL A 25 15.238 4.802 1.735 1.00 0.00 C ATOM 350 CG1 VAL A 25 15.983 5.963 2.377 1.00 0.00 C ATOM 351 CG2 VAL A 25 13.739 4.936 1.952 1.00 0.00 C ATOM 0 H VAL A 25 13.945 5.981 -0.210 1.00 0.00 H new ATOM 0 HA VAL A 25 16.632 4.853 0.089 1.00 0.00 H new ATOM 0 HB VAL A 25 15.570 3.880 2.211 1.00 0.00 H new ATOM 0 HG11 VAL A 25 15.743 6.006 3.439 1.00 0.00 H new ATOM 0 HG12 VAL A 25 17.056 5.820 2.253 1.00 0.00 H new ATOM 0 HG13 VAL A 25 15.684 6.896 1.899 1.00 0.00 H new ATOM 0 HG21 VAL A 25 13.530 4.993 3.020 1.00 0.00 H new ATOM 0 HG22 VAL A 25 13.380 5.842 1.463 1.00 0.00 H new ATOM 0 HG23 VAL A 25 13.231 4.069 1.529 1.00 0.00 H new ATOM 361 N ASP A 26 15.888 2.849 -1.276 1.00 0.00 N ATOM 362 CA ASP A 26 15.603 1.545 -1.862 1.00 0.00 C ATOM 363 C ASP A 26 14.219 1.529 -2.504 1.00 0.00 C ATOM 364 O ASP A 26 13.563 0.489 -2.565 1.00 0.00 O ATOM 365 CB ASP A 26 15.697 0.451 -0.797 1.00 0.00 C ATOM 366 CG ASP A 26 17.114 -0.053 -0.609 1.00 0.00 C ATOM 367 OD1 ASP A 26 17.641 -0.698 -1.539 1.00 0.00 O ATOM 368 OD2 ASP A 26 17.695 0.195 0.468 1.00 0.00 O ATOM 0 H ASP A 26 16.689 3.330 -1.686 1.00 0.00 H new ATOM 0 HA ASP A 26 16.346 1.352 -2.636 1.00 0.00 H new ATOM 0 HB2 ASP A 26 15.323 0.838 0.151 1.00 0.00 H new ATOM 0 HB3 ASP A 26 15.052 -0.382 -1.078 1.00 0.00 H new ATOM 373 N VAL A 27 13.780 2.690 -2.982 1.00 0.00 N ATOM 374 CA VAL A 27 12.474 2.809 -3.619 1.00 0.00 C ATOM 375 C VAL A 27 12.245 1.681 -4.619 1.00 0.00 C ATOM 376 O VAL A 27 11.106 1.344 -4.938 1.00 0.00 O ATOM 377 CB VAL A 27 12.325 4.161 -4.344 1.00 0.00 C ATOM 378 CG1 VAL A 27 12.380 5.309 -3.348 1.00 0.00 C ATOM 379 CG2 VAL A 27 13.401 4.315 -5.408 1.00 0.00 C ATOM 0 H VAL A 27 14.310 3.561 -2.940 1.00 0.00 H new ATOM 0 HA VAL A 27 11.728 2.745 -2.827 1.00 0.00 H new ATOM 0 HB VAL A 27 11.353 4.185 -4.837 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.273 6.256 -3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.570 5.204 -2.626 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.336 5.292 -2.825 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.281 5.275 -5.910 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.384 4.270 -4.940 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.309 3.510 -6.137 1.00 0.00 H new ATOM 389 N GLU A 28 13.337 1.101 -5.109 1.00 0.00 N ATOM 390 CA GLU A 28 13.254 0.011 -6.073 1.00 0.00 C ATOM 391 C GLU A 28 12.281 -1.064 -5.596 1.00 0.00 C ATOM 392 O GLU A 28 11.681 -1.775 -6.402 1.00 0.00 O ATOM 393 CB GLU A 28 14.636 -0.603 -6.302 1.00 0.00 C ATOM 394 CG GLU A 28 15.469 0.140 -7.333 1.00 0.00 C ATOM 395 CD GLU A 28 15.668 1.601 -6.979 1.00 0.00 C ATOM 396 OE1 GLU A 28 16.241 1.877 -5.904 1.00 0.00 O ATOM 397 OE2 GLU A 28 15.251 2.468 -7.775 1.00 0.00 O ATOM 0 H GLU A 28 14.288 1.368 -4.854 1.00 0.00 H new ATOM 0 HA GLU A 28 12.885 0.420 -7.014 1.00 0.00 H new ATOM 0 HB2 GLU A 28 15.177 -0.622 -5.356 1.00 0.00 H new ATOM 0 HB3 GLU A 28 14.516 -1.638 -6.622 1.00 0.00 H new ATOM 0 HG2 GLU A 28 16.442 -0.343 -7.425 1.00 0.00 H new ATOM 0 HG3 GLU A 28 14.984 0.069 -8.306 1.00 0.00 H new ATOM 404 N ALA A 29 12.131 -1.177 -4.281 1.00 0.00 N ATOM 405 CA ALA A 29 11.231 -2.163 -3.696 1.00 0.00 C ATOM 406 C ALA A 29 9.838 -1.578 -3.486 1.00 0.00 C ATOM 407 O ALA A 29 8.835 -2.279 -3.615 1.00 0.00 O ATOM 408 CB ALA A 29 11.794 -2.676 -2.379 1.00 0.00 C ATOM 0 H ALA A 29 12.621 -0.597 -3.600 1.00 0.00 H new ATOM 0 HA ALA A 29 11.145 -2.998 -4.391 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.111 -3.412 -1.953 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.764 -3.140 -2.554 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.910 -1.844 -1.684 1.00 0.00 H new ATOM 414 N GLU A 30 9.784 -0.290 -3.160 1.00 0.00 N ATOM 415 CA GLU A 30 8.514 0.387 -2.931 1.00 0.00 C ATOM 416 C GLU A 30 7.604 0.264 -4.150 1.00 0.00 C ATOM 417 O GLU A 30 8.074 0.083 -5.274 1.00 0.00 O ATOM 418 CB GLU A 30 8.749 1.862 -2.602 1.00 0.00 C ATOM 419 CG GLU A 30 9.232 2.100 -1.181 1.00 0.00 C ATOM 420 CD GLU A 30 9.250 3.570 -0.810 1.00 0.00 C ATOM 421 OE1 GLU A 30 10.028 4.328 -1.427 1.00 0.00 O ATOM 422 OE2 GLU A 30 8.488 3.963 0.098 1.00 0.00 O ATOM 0 H GLU A 30 10.605 0.305 -3.049 1.00 0.00 H new ATOM 0 HA GLU A 30 8.024 -0.092 -2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.482 2.268 -3.299 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.821 2.413 -2.758 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.587 1.562 -0.487 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.235 1.688 -1.068 1.00 0.00 H new ATOM 429 N LEU A 31 6.300 0.364 -3.920 1.00 0.00 N ATOM 430 CA LEU A 31 5.322 0.265 -4.998 1.00 0.00 C ATOM 431 C LEU A 31 4.780 1.641 -5.371 1.00 0.00 C ATOM 432 O LEU A 31 4.436 2.441 -4.501 1.00 0.00 O ATOM 433 CB LEU A 31 4.172 -0.655 -4.587 1.00 0.00 C ATOM 434 CG LEU A 31 4.448 -2.157 -4.675 1.00 0.00 C ATOM 435 CD1 LEU A 31 3.213 -2.951 -4.279 1.00 0.00 C ATOM 436 CD2 LEU A 31 4.901 -2.534 -6.078 1.00 0.00 C ATOM 0 H LEU A 31 5.895 0.514 -2.996 1.00 0.00 H new ATOM 0 HA LEU A 31 5.822 -0.156 -5.870 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.892 -0.417 -3.561 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.310 -0.427 -5.214 1.00 0.00 H new ATOM 0 HG LEU A 31 5.250 -2.402 -3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.428 -4.017 -4.348 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.934 -2.703 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.390 -2.703 -4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.093 -3.606 -6.123 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.121 -2.275 -6.794 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.814 -1.991 -6.324 1.00 0.00 H new ATOM 448 N THR A 32 4.704 1.910 -6.671 1.00 0.00 N ATOM 449 CA THR A 32 4.203 3.188 -7.159 1.00 0.00 C ATOM 450 C THR A 32 2.796 3.046 -7.728 1.00 0.00 C ATOM 451 O THR A 32 2.618 2.640 -8.876 1.00 0.00 O ATOM 452 CB THR A 32 5.125 3.776 -8.243 1.00 0.00 C ATOM 453 OG1 THR A 32 6.495 3.627 -7.854 1.00 0.00 O ATOM 454 CG2 THR A 32 4.816 5.247 -8.477 1.00 0.00 C ATOM 0 H THR A 32 4.983 1.259 -7.405 1.00 0.00 H new ATOM 0 HA THR A 32 4.180 3.865 -6.305 1.00 0.00 H new ATOM 0 HB THR A 32 4.950 3.233 -9.172 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.075 4.002 -8.549 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.480 5.640 -9.247 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.781 5.354 -8.801 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.965 5.802 -7.551 1.00 0.00 H new ATOM 462 N PHE A 33 1.798 3.383 -6.917 1.00 0.00 N ATOM 463 CA PHE A 33 0.405 3.292 -7.340 1.00 0.00 C ATOM 464 C PHE A 33 -0.202 4.681 -7.513 1.00 0.00 C ATOM 465 O PHE A 33 0.483 5.693 -7.360 1.00 0.00 O ATOM 466 CB PHE A 33 -0.408 2.491 -6.321 1.00 0.00 C ATOM 467 CG PHE A 33 -0.160 2.903 -4.898 1.00 0.00 C ATOM 468 CD1 PHE A 33 0.911 2.383 -4.189 1.00 0.00 C ATOM 469 CD2 PHE A 33 -0.997 3.811 -4.270 1.00 0.00 C ATOM 470 CE1 PHE A 33 1.143 2.760 -2.880 1.00 0.00 C ATOM 471 CE2 PHE A 33 -0.770 4.192 -2.961 1.00 0.00 C ATOM 472 CZ PHE A 33 0.300 3.665 -2.265 1.00 0.00 C ATOM 0 H PHE A 33 1.928 3.721 -5.964 1.00 0.00 H new ATOM 0 HA PHE A 33 0.376 2.779 -8.301 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.469 2.605 -6.544 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.171 1.433 -6.431 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.572 1.674 -4.665 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.836 4.226 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.982 2.348 -2.339 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.429 4.901 -2.483 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.477 3.960 -1.241 1.00 0.00 H new ATOM 482 N CYS A 34 -1.490 4.721 -7.834 1.00 0.00 N ATOM 483 CA CYS A 34 -2.191 5.985 -8.030 1.00 0.00 C ATOM 484 C CYS A 34 -3.482 6.022 -7.220 1.00 0.00 C ATOM 485 O CYS A 34 -3.864 5.034 -6.593 1.00 0.00 O ATOM 486 CB CYS A 34 -2.498 6.197 -9.513 1.00 0.00 C ATOM 487 SG CYS A 34 -1.197 7.066 -10.420 1.00 0.00 S ATOM 0 H CYS A 34 -2.071 3.892 -7.964 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.543 6.789 -7.682 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.666 5.227 -9.980 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.427 6.760 -9.604 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.548 7.195 -11.665 1.00 0.00 H new ATOM 493 N THR A 35 -4.152 7.171 -7.237 1.00 0.00 N ATOM 494 CA THR A 35 -5.399 7.339 -6.501 1.00 0.00 C ATOM 495 C THR A 35 -6.444 6.324 -6.953 1.00 0.00 C ATOM 496 O THR A 35 -6.715 6.186 -8.145 1.00 0.00 O ATOM 497 CB THR A 35 -5.969 8.759 -6.678 1.00 0.00 C ATOM 498 OG1 THR A 35 -5.093 9.717 -6.074 1.00 0.00 O ATOM 499 CG2 THR A 35 -7.354 8.867 -6.058 1.00 0.00 C ATOM 0 H THR A 35 -3.852 7.998 -7.752 1.00 0.00 H new ATOM 0 HA THR A 35 -5.169 7.177 -5.448 1.00 0.00 H new ATOM 0 HB THR A 35 -6.050 8.964 -7.745 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.615 10.485 -5.759 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.736 9.879 -6.195 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.025 8.157 -6.541 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.294 8.643 -4.993 1.00 0.00 H new ATOM 507 N GLY A 36 -7.029 5.616 -5.991 1.00 0.00 N ATOM 508 CA GLY A 36 -8.038 4.623 -6.310 1.00 0.00 C ATOM 509 C GLY A 36 -7.455 3.233 -6.466 1.00 0.00 C ATOM 510 O GLY A 36 -8.040 2.252 -6.004 1.00 0.00 O ATOM 0 H GLY A 36 -6.822 5.713 -4.997 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.793 4.611 -5.524 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.544 4.907 -7.233 1.00 0.00 H new ATOM 514 N ASP A 37 -6.302 3.146 -7.119 1.00 0.00 N ATOM 515 CA ASP A 37 -5.639 1.865 -7.334 1.00 0.00 C ATOM 516 C ASP A 37 -5.706 1.001 -6.079 1.00 0.00 C ATOM 517 O ASP A 37 -5.214 1.389 -5.019 1.00 0.00 O ATOM 518 CB ASP A 37 -4.181 2.083 -7.742 1.00 0.00 C ATOM 519 CG ASP A 37 -4.049 2.621 -9.153 1.00 0.00 C ATOM 520 OD1 ASP A 37 -4.764 3.589 -9.489 1.00 0.00 O ATOM 521 OD2 ASP A 37 -3.229 2.076 -9.921 1.00 0.00 O ATOM 0 H ASP A 37 -5.806 3.948 -7.509 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.159 1.345 -8.139 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.712 2.778 -7.046 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.640 1.140 -7.664 1.00 0.00 H new ATOM 526 N ILE A 38 -6.318 -0.172 -6.206 1.00 0.00 N ATOM 527 CA ILE A 38 -6.449 -1.091 -5.082 1.00 0.00 C ATOM 528 C ILE A 38 -5.158 -1.871 -4.857 1.00 0.00 C ATOM 529 O ILE A 38 -4.446 -2.200 -5.807 1.00 0.00 O ATOM 530 CB ILE A 38 -7.605 -2.085 -5.299 1.00 0.00 C ATOM 531 CG1 ILE A 38 -8.929 -1.334 -5.458 1.00 0.00 C ATOM 532 CG2 ILE A 38 -7.683 -3.068 -4.141 1.00 0.00 C ATOM 533 CD1 ILE A 38 -9.290 -0.486 -4.258 1.00 0.00 C ATOM 0 H ILE A 38 -6.731 -0.508 -7.076 1.00 0.00 H new ATOM 0 HA ILE A 38 -6.663 -0.485 -4.202 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.415 -2.646 -6.214 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.872 -0.696 -6.340 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.727 -2.055 -5.637 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.505 -3.764 -4.309 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.747 -3.622 -4.070 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.853 -2.523 -3.212 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.240 0.017 -4.440 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.380 -1.122 -3.377 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.511 0.258 -4.091 1.00 0.00 H new ATOM 545 N ILE A 39 -4.863 -2.165 -3.595 1.00 0.00 N ATOM 546 CA ILE A 39 -3.660 -2.909 -3.246 1.00 0.00 C ATOM 547 C ILE A 39 -3.911 -3.836 -2.062 1.00 0.00 C ATOM 548 O ILE A 39 -4.453 -3.421 -1.037 1.00 0.00 O ATOM 549 CB ILE A 39 -2.492 -1.964 -2.905 1.00 0.00 C ATOM 550 CG1 ILE A 39 -2.154 -1.081 -4.107 1.00 0.00 C ATOM 551 CG2 ILE A 39 -1.274 -2.764 -2.468 1.00 0.00 C ATOM 552 CD1 ILE A 39 -1.455 0.207 -3.733 1.00 0.00 C ATOM 0 H ILE A 39 -5.441 -1.899 -2.798 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.392 -3.503 -4.120 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.794 -1.320 -2.079 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -1.520 -1.643 -4.793 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.073 -0.844 -4.643 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.457 -2.083 -2.230 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.523 -3.353 -1.586 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.968 -3.430 -3.275 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.246 0.783 -4.635 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.096 0.790 -3.071 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.519 -0.022 -3.224 1.00 0.00 H new ATOM 564 N THR A 40 -3.513 -5.096 -2.209 1.00 0.00 N ATOM 565 CA THR A 40 -3.695 -6.083 -1.152 1.00 0.00 C ATOM 566 C THR A 40 -2.493 -6.112 -0.215 1.00 0.00 C ATOM 567 O THR A 40 -1.407 -6.551 -0.594 1.00 0.00 O ATOM 568 CB THR A 40 -3.913 -7.494 -1.732 1.00 0.00 C ATOM 569 OG1 THR A 40 -4.944 -7.461 -2.725 1.00 0.00 O ATOM 570 CG2 THR A 40 -4.289 -8.478 -0.635 1.00 0.00 C ATOM 0 H THR A 40 -3.062 -5.457 -3.050 1.00 0.00 H new ATOM 0 HA THR A 40 -4.582 -5.787 -0.592 1.00 0.00 H new ATOM 0 HB THR A 40 -2.980 -7.824 -2.189 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.075 -8.361 -3.090 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.438 -9.467 -1.069 1.00 0.00 H new ATOM 0 HG22 THR A 40 -3.489 -8.522 0.104 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.210 -8.151 -0.153 1.00 0.00 H new ATOM 578 N VAL A 41 -2.694 -5.642 1.012 1.00 0.00 N ATOM 579 CA VAL A 41 -1.627 -5.615 2.005 1.00 0.00 C ATOM 580 C VAL A 41 -1.636 -6.880 2.856 1.00 0.00 C ATOM 581 O VAL A 41 -2.683 -7.493 3.065 1.00 0.00 O ATOM 582 CB VAL A 41 -1.749 -4.388 2.929 1.00 0.00 C ATOM 583 CG1 VAL A 41 -1.607 -3.102 2.129 1.00 0.00 C ATOM 584 CG2 VAL A 41 -3.073 -4.416 3.678 1.00 0.00 C ATOM 0 H VAL A 41 -3.586 -5.275 1.342 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.687 -5.555 1.457 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.942 -4.423 3.661 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.696 -2.246 2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.632 -3.082 1.642 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.391 -3.055 1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.143 -3.542 4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.896 -4.404 2.963 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.130 -5.321 4.282 1.00 0.00 H new ATOM 594 N PHE A 42 -0.463 -7.266 3.346 1.00 0.00 N ATOM 595 CA PHE A 42 -0.335 -8.460 4.174 1.00 0.00 C ATOM 596 C PHE A 42 0.479 -8.165 5.431 1.00 0.00 C ATOM 597 O PHE A 42 1.637 -7.756 5.352 1.00 0.00 O ATOM 598 CB PHE A 42 0.324 -9.590 3.380 1.00 0.00 C ATOM 599 CG PHE A 42 -0.280 -9.797 2.020 1.00 0.00 C ATOM 600 CD1 PHE A 42 -1.498 -10.443 1.880 1.00 0.00 C ATOM 601 CD2 PHE A 42 0.370 -9.346 0.883 1.00 0.00 C ATOM 602 CE1 PHE A 42 -2.055 -10.637 0.630 1.00 0.00 C ATOM 603 CE2 PHE A 42 -0.182 -9.536 -0.370 1.00 0.00 C ATOM 604 CZ PHE A 42 -1.397 -10.181 -0.496 1.00 0.00 C ATOM 0 H PHE A 42 0.413 -6.769 3.184 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.335 -8.772 4.474 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.386 -9.373 3.268 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.246 -10.517 3.949 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.018 -10.799 2.757 1.00 0.00 H new ATOM 0 HD2 PHE A 42 1.319 -8.840 0.977 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.003 -11.144 0.534 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.336 -9.181 -1.249 1.00 0.00 H new ATOM 0 HZ PHE A 42 -1.832 -10.329 -1.473 1.00 0.00 H new ATOM 614 N GLY A 43 -0.137 -8.375 6.590 1.00 0.00 N ATOM 615 CA GLY A 43 0.544 -8.126 7.847 1.00 0.00 C ATOM 616 C GLY A 43 0.283 -6.733 8.383 1.00 0.00 C ATOM 617 O GLY A 43 -0.403 -5.935 7.744 1.00 0.00 O ATOM 0 H GLY A 43 -1.095 -8.713 6.681 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.221 -8.862 8.584 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.616 -8.264 7.709 1.00 0.00 H new ATOM 621 N GLU A 44 0.829 -6.440 9.559 1.00 0.00 N ATOM 622 CA GLU A 44 0.648 -5.133 10.180 1.00 0.00 C ATOM 623 C GLU A 44 1.743 -4.165 9.741 1.00 0.00 C ATOM 624 O GLU A 44 2.738 -4.570 9.138 1.00 0.00 O ATOM 625 CB GLU A 44 0.649 -5.264 11.704 1.00 0.00 C ATOM 626 CG GLU A 44 1.959 -5.785 12.270 1.00 0.00 C ATOM 627 CD GLU A 44 1.868 -6.112 13.748 1.00 0.00 C ATOM 628 OE1 GLU A 44 0.755 -6.433 14.216 1.00 0.00 O ATOM 629 OE2 GLU A 44 2.908 -6.047 14.436 1.00 0.00 O ATOM 0 H GLU A 44 1.400 -7.089 10.100 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.314 -4.736 9.857 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.435 -4.290 12.144 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.158 -5.933 12.003 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.257 -6.679 11.722 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.739 -5.040 12.114 1.00 0.00 H new ATOM 636 N ILE A 45 1.552 -2.887 10.047 1.00 0.00 N ATOM 637 CA ILE A 45 2.524 -1.862 9.684 1.00 0.00 C ATOM 638 C ILE A 45 3.906 -2.195 10.236 1.00 0.00 C ATOM 639 O ILE A 45 4.081 -2.355 11.444 1.00 0.00 O ATOM 640 CB ILE A 45 2.097 -0.475 10.201 1.00 0.00 C ATOM 641 CG1 ILE A 45 0.756 -0.068 9.587 1.00 0.00 C ATOM 642 CG2 ILE A 45 3.167 0.560 9.884 1.00 0.00 C ATOM 643 CD1 ILE A 45 0.247 1.268 10.080 1.00 0.00 C ATOM 0 H ILE A 45 0.734 -2.536 10.545 1.00 0.00 H new ATOM 0 HA ILE A 45 2.567 -1.838 8.595 1.00 0.00 H new ATOM 0 HB ILE A 45 1.978 -0.527 11.283 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.858 -0.031 8.502 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.015 -0.835 9.811 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.851 1.535 10.255 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.103 0.274 10.364 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.314 0.613 8.805 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.707 1.492 9.603 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.112 1.230 11.161 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.969 2.046 9.832 1.00 0.00 H new ATOM 655 N ASP A 46 4.884 -2.295 9.344 1.00 0.00 N ATOM 656 CA ASP A 46 6.253 -2.606 9.741 1.00 0.00 C ATOM 657 C ASP A 46 6.723 -1.669 10.849 1.00 0.00 C ATOM 658 O ASP A 46 5.988 -0.779 11.275 1.00 0.00 O ATOM 659 CB ASP A 46 7.191 -2.504 8.537 1.00 0.00 C ATOM 660 CG ASP A 46 6.824 -3.475 7.433 1.00 0.00 C ATOM 661 OD1 ASP A 46 6.759 -4.691 7.710 1.00 0.00 O ATOM 662 OD2 ASP A 46 6.603 -3.020 6.291 1.00 0.00 O ATOM 0 H ASP A 46 4.755 -2.165 8.341 1.00 0.00 H new ATOM 0 HA ASP A 46 6.272 -3.627 10.121 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.166 -1.487 8.146 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.214 -2.696 8.860 1.00 0.00 H new ATOM 667 N GLU A 47 7.951 -1.878 11.312 1.00 0.00 N ATOM 668 CA GLU A 47 8.518 -1.053 12.373 1.00 0.00 C ATOM 669 C GLU A 47 8.707 0.386 11.900 1.00 0.00 C ATOM 670 O GLU A 47 8.655 1.324 12.696 1.00 0.00 O ATOM 671 CB GLU A 47 9.857 -1.629 12.838 1.00 0.00 C ATOM 672 CG GLU A 47 9.748 -3.028 13.421 1.00 0.00 C ATOM 673 CD GLU A 47 9.717 -4.104 12.353 1.00 0.00 C ATOM 674 OE1 GLU A 47 10.103 -3.811 11.202 1.00 0.00 O ATOM 675 OE2 GLU A 47 9.306 -5.241 12.669 1.00 0.00 O ATOM 0 H GLU A 47 8.572 -2.611 10.970 1.00 0.00 H new ATOM 0 HA GLU A 47 7.821 -1.054 13.211 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.547 -1.649 11.994 1.00 0.00 H new ATOM 0 HB3 GLU A 47 10.288 -0.965 13.587 1.00 0.00 H new ATOM 0 HG2 GLU A 47 10.592 -3.207 14.087 1.00 0.00 H new ATOM 0 HG3 GLU A 47 8.844 -3.096 14.026 1.00 0.00 H new ATOM 682 N ASP A 48 8.928 0.551 10.601 1.00 0.00 N ATOM 683 CA ASP A 48 9.125 1.874 10.021 1.00 0.00 C ATOM 684 C ASP A 48 7.800 2.623 9.913 1.00 0.00 C ATOM 685 O ASP A 48 7.635 3.700 10.485 1.00 0.00 O ATOM 686 CB ASP A 48 9.773 1.759 8.641 1.00 0.00 C ATOM 687 CG ASP A 48 11.287 1.733 8.712 1.00 0.00 C ATOM 688 OD1 ASP A 48 11.834 0.827 9.375 1.00 0.00 O ATOM 689 OD2 ASP A 48 11.925 2.620 8.107 1.00 0.00 O ATOM 0 H ASP A 48 8.975 -0.215 9.929 1.00 0.00 H new ATOM 0 HA ASP A 48 9.788 2.436 10.679 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.420 0.851 8.152 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.456 2.599 8.023 1.00 0.00 H new ATOM 694 N GLY A 49 6.858 2.045 9.174 1.00 0.00 N ATOM 695 CA GLY A 49 5.560 2.673 9.003 1.00 0.00 C ATOM 696 C GLY A 49 4.996 2.470 7.611 1.00 0.00 C ATOM 697 O GLY A 49 4.410 3.384 7.031 1.00 0.00 O ATOM 0 H GLY A 49 6.970 1.154 8.691 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.864 2.266 9.736 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.647 3.741 9.204 1.00 0.00 H new ATOM 701 N PHE A 50 5.176 1.269 7.071 1.00 0.00 N ATOM 702 CA PHE A 50 4.683 0.949 5.736 1.00 0.00 C ATOM 703 C PHE A 50 4.013 -0.422 5.718 1.00 0.00 C ATOM 704 O PHE A 50 4.140 -1.200 6.663 1.00 0.00 O ATOM 705 CB PHE A 50 5.830 0.982 4.724 1.00 0.00 C ATOM 706 CG PHE A 50 6.453 2.340 4.568 1.00 0.00 C ATOM 707 CD1 PHE A 50 7.262 2.865 5.563 1.00 0.00 C ATOM 708 CD2 PHE A 50 6.228 3.092 3.426 1.00 0.00 C ATOM 709 CE1 PHE A 50 7.837 4.114 5.422 1.00 0.00 C ATOM 710 CE2 PHE A 50 6.800 4.342 3.280 1.00 0.00 C ATOM 711 CZ PHE A 50 7.604 4.854 4.279 1.00 0.00 C ATOM 0 H PHE A 50 5.660 0.501 7.537 1.00 0.00 H new ATOM 0 HA PHE A 50 3.942 1.700 5.460 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.597 0.272 5.033 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.459 0.648 3.755 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.445 2.291 6.459 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.599 2.697 2.642 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.467 4.511 6.204 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.618 4.918 2.385 1.00 0.00 H new ATOM 0 HZ PHE A 50 8.050 5.831 4.167 1.00 0.00 H new ATOM 721 N TYR A 51 3.299 -0.710 4.635 1.00 0.00 N ATOM 722 CA TYR A 51 2.606 -1.985 4.493 1.00 0.00 C ATOM 723 C TYR A 51 3.198 -2.803 3.350 1.00 0.00 C ATOM 724 O TYR A 51 3.793 -2.254 2.422 1.00 0.00 O ATOM 725 CB TYR A 51 1.114 -1.753 4.250 1.00 0.00 C ATOM 726 CG TYR A 51 0.296 -1.694 5.521 1.00 0.00 C ATOM 727 CD1 TYR A 51 0.474 -2.632 6.530 1.00 0.00 C ATOM 728 CD2 TYR A 51 -0.657 -0.700 5.711 1.00 0.00 C ATOM 729 CE1 TYR A 51 -0.271 -2.581 7.692 1.00 0.00 C ATOM 730 CE2 TYR A 51 -1.406 -0.641 6.870 1.00 0.00 C ATOM 731 CZ TYR A 51 -1.210 -1.584 7.857 1.00 0.00 C ATOM 732 OH TYR A 51 -1.955 -1.530 9.013 1.00 0.00 O ATOM 0 H TYR A 51 3.185 -0.078 3.843 1.00 0.00 H new ATOM 0 HA TYR A 51 2.734 -2.545 5.420 1.00 0.00 H new ATOM 0 HB2 TYR A 51 0.984 -0.820 3.701 1.00 0.00 H new ATOM 0 HB3 TYR A 51 0.729 -2.552 3.617 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.207 -3.415 6.404 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -0.814 0.039 4.939 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.119 -3.318 8.467 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.141 0.139 7.003 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.569 -0.768 8.971 1.00 0.00 H new ATOM 742 N TYR A 52 3.030 -4.118 3.424 1.00 0.00 N ATOM 743 CA TYR A 52 3.549 -5.014 2.396 1.00 0.00 C ATOM 744 C TYR A 52 2.411 -5.676 1.625 1.00 0.00 C ATOM 745 O TYR A 52 1.799 -6.632 2.099 1.00 0.00 O ATOM 746 CB TYR A 52 4.442 -6.083 3.027 1.00 0.00 C ATOM 747 CG TYR A 52 5.521 -6.595 2.099 1.00 0.00 C ATOM 748 CD1 TYR A 52 5.224 -6.963 0.792 1.00 0.00 C ATOM 749 CD2 TYR A 52 6.837 -6.710 2.528 1.00 0.00 C ATOM 750 CE1 TYR A 52 6.206 -7.432 -0.059 1.00 0.00 C ATOM 751 CE2 TYR A 52 7.826 -7.176 1.684 1.00 0.00 C ATOM 752 CZ TYR A 52 7.505 -7.536 0.391 1.00 0.00 C ATOM 753 OH TYR A 52 8.487 -8.002 -0.454 1.00 0.00 O ATOM 0 H TYR A 52 2.539 -4.588 4.184 1.00 0.00 H new ATOM 0 HA TYR A 52 4.140 -4.422 1.697 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.909 -5.672 3.922 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.822 -6.920 3.347 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.208 -6.881 0.436 1.00 0.00 H new ATOM 0 HD2 TYR A 52 7.091 -6.430 3.540 1.00 0.00 H new ATOM 0 HE1 TYR A 52 5.958 -7.716 -1.071 1.00 0.00 H new ATOM 0 HE2 TYR A 52 8.844 -7.258 2.034 1.00 0.00 H new ATOM 0 HH TYR A 52 9.346 -8.013 0.017 1.00 0.00 H new ATOM 763 N GLY A 53 2.133 -5.158 0.432 1.00 0.00 N ATOM 764 CA GLY A 53 1.070 -5.711 -0.387 1.00 0.00 C ATOM 765 C GLY A 53 1.510 -5.963 -1.815 1.00 0.00 C ATOM 766 O GLY A 53 2.673 -5.754 -2.158 1.00 0.00 O ATOM 0 H GLY A 53 2.625 -4.366 0.019 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.725 -6.646 0.054 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.222 -5.026 -0.387 1.00 0.00 H new ATOM 770 N GLU A 54 0.579 -6.416 -2.649 1.00 0.00 N ATOM 771 CA GLU A 54 0.879 -6.700 -4.047 1.00 0.00 C ATOM 772 C GLU A 54 0.021 -5.842 -4.973 1.00 0.00 C ATOM 773 O GLU A 54 -1.105 -5.476 -4.633 1.00 0.00 O ATOM 774 CB GLU A 54 0.650 -8.182 -4.350 1.00 0.00 C ATOM 775 CG GLU A 54 1.439 -8.688 -5.546 1.00 0.00 C ATOM 776 CD GLU A 54 0.887 -9.986 -6.103 1.00 0.00 C ATOM 777 OE1 GLU A 54 -0.332 -10.218 -5.969 1.00 0.00 O ATOM 778 OE2 GLU A 54 1.676 -10.769 -6.672 1.00 0.00 O ATOM 0 H GLU A 54 -0.389 -6.594 -2.381 1.00 0.00 H new ATOM 0 HA GLU A 54 1.927 -6.458 -4.223 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.920 -8.769 -3.472 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.412 -8.347 -4.530 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.432 -7.929 -6.328 1.00 0.00 H new ATOM 0 HG3 GLU A 54 2.479 -8.835 -5.254 1.00 0.00 H new ATOM 785 N LEU A 55 0.562 -5.523 -6.143 1.00 0.00 N ATOM 786 CA LEU A 55 -0.152 -4.707 -7.119 1.00 0.00 C ATOM 787 C LEU A 55 0.376 -4.957 -8.528 1.00 0.00 C ATOM 788 O LEU A 55 1.581 -5.084 -8.737 1.00 0.00 O ATOM 789 CB LEU A 55 -0.020 -3.224 -6.768 1.00 0.00 C ATOM 790 CG LEU A 55 -0.543 -2.238 -7.813 1.00 0.00 C ATOM 791 CD1 LEU A 55 -2.056 -2.340 -7.933 1.00 0.00 C ATOM 792 CD2 LEU A 55 -0.130 -0.817 -7.459 1.00 0.00 C ATOM 0 H LEU A 55 1.493 -5.817 -6.439 1.00 0.00 H new ATOM 0 HA LEU A 55 -1.205 -4.988 -7.090 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -0.548 -3.044 -5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.033 -3.006 -6.587 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.104 -2.494 -8.777 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -2.410 -1.631 -8.681 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.330 -3.351 -8.233 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.514 -2.111 -6.971 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.511 -0.129 -8.214 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.540 -0.551 -6.485 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.958 -0.752 -7.425 1.00 0.00 H new ATOM 804 N ASN A 56 -0.536 -5.024 -9.493 1.00 0.00 N ATOM 805 CA ASN A 56 -0.162 -5.257 -10.883 1.00 0.00 C ATOM 806 C ASN A 56 0.894 -6.353 -10.986 1.00 0.00 C ATOM 807 O ASN A 56 1.807 -6.275 -11.807 1.00 0.00 O ATOM 808 CB ASN A 56 0.363 -3.966 -11.515 1.00 0.00 C ATOM 809 CG ASN A 56 -0.679 -2.864 -11.531 1.00 0.00 C ATOM 810 OD1 ASN A 56 -1.875 -3.127 -11.661 1.00 0.00 O ATOM 811 ND2 ASN A 56 -0.229 -1.622 -11.399 1.00 0.00 N ATOM 0 H ASN A 56 -1.539 -4.920 -9.338 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.051 -5.582 -11.423 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.240 -3.625 -10.964 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.688 -4.170 -12.535 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -0.883 -0.839 -11.403 1.00 0.00 H new ATOM 0 HD22 ASN A 56 0.771 -1.450 -11.294 1.00 0.00 H new ATOM 818 N GLY A 57 0.762 -7.375 -10.147 1.00 0.00 N ATOM 819 CA GLY A 57 1.711 -8.473 -10.160 1.00 0.00 C ATOM 820 C GLY A 57 3.072 -8.069 -9.630 1.00 0.00 C ATOM 821 O GLY A 57 4.097 -8.569 -10.092 1.00 0.00 O ATOM 0 H GLY A 57 0.015 -7.463 -9.458 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.320 -9.294 -9.560 1.00 0.00 H new ATOM 0 HA3 GLY A 57 1.817 -8.845 -11.179 1.00 0.00 H new ATOM 825 N GLN A 58 3.082 -7.160 -8.660 1.00 0.00 N ATOM 826 CA GLN A 58 4.329 -6.688 -8.070 1.00 0.00 C ATOM 827 C GLN A 58 4.234 -6.660 -6.548 1.00 0.00 C ATOM 828 O GLN A 58 3.211 -6.268 -5.986 1.00 0.00 O ATOM 829 CB GLN A 58 4.671 -5.293 -8.597 1.00 0.00 C ATOM 830 CG GLN A 58 5.281 -5.301 -9.989 1.00 0.00 C ATOM 831 CD GLN A 58 6.782 -5.507 -9.967 1.00 0.00 C ATOM 832 OE1 GLN A 58 7.529 -4.665 -9.467 1.00 0.00 O ATOM 833 NE2 GLN A 58 7.234 -6.631 -10.511 1.00 0.00 N ATOM 0 H GLN A 58 2.242 -6.736 -8.267 1.00 0.00 H new ATOM 0 HA GLN A 58 5.121 -7.380 -8.354 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.765 -4.687 -8.610 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.366 -4.814 -7.908 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.818 -6.092 -10.580 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.055 -4.358 -10.486 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.580 -7.302 -10.914 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.236 -6.824 -10.526 1.00 0.00 H new ATOM 842 N LYS A 59 5.307 -7.080 -5.886 1.00 0.00 N ATOM 843 CA LYS A 59 5.346 -7.103 -4.428 1.00 0.00 C ATOM 844 C LYS A 59 6.322 -6.060 -3.894 1.00 0.00 C ATOM 845 O LYS A 59 7.487 -6.027 -4.287 1.00 0.00 O ATOM 846 CB LYS A 59 5.747 -8.494 -3.930 1.00 0.00 C ATOM 847 CG LYS A 59 4.589 -9.475 -3.868 1.00 0.00 C ATOM 848 CD LYS A 59 4.963 -10.731 -3.100 1.00 0.00 C ATOM 849 CE LYS A 59 3.796 -11.704 -3.021 1.00 0.00 C ATOM 850 NZ LYS A 59 4.191 -12.994 -2.390 1.00 0.00 N ATOM 0 H LYS A 59 6.161 -7.409 -6.336 1.00 0.00 H new ATOM 0 HA LYS A 59 4.349 -6.865 -4.059 1.00 0.00 H new ATOM 0 HB2 LYS A 59 6.519 -8.897 -4.586 1.00 0.00 H new ATOM 0 HB3 LYS A 59 6.188 -8.402 -2.937 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.732 -8.998 -3.392 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.284 -9.743 -4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.810 -11.216 -3.584 1.00 0.00 H new ATOM 0 HD3 LYS A 59 5.282 -10.462 -2.093 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.985 -11.253 -2.449 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.412 -11.893 -4.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.368 -13.629 -2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.947 -13.437 -2.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.534 -12.817 -1.424 1.00 0.00 H new ATOM 864 N GLY A 60 5.838 -5.209 -2.993 1.00 0.00 N ATOM 865 CA GLY A 60 6.681 -4.178 -2.419 1.00 0.00 C ATOM 866 C GLY A 60 6.085 -3.574 -1.163 1.00 0.00 C ATOM 867 O GLY A 60 5.394 -4.256 -0.405 1.00 0.00 O ATOM 0 H GLY A 60 4.877 -5.216 -2.651 1.00 0.00 H new ATOM 0 HA2 GLY A 60 7.659 -4.600 -2.187 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.841 -3.391 -3.156 1.00 0.00 H new ATOM 871 N LEU A 61 6.352 -2.292 -0.940 1.00 0.00 N ATOM 872 CA LEU A 61 5.838 -1.596 0.234 1.00 0.00 C ATOM 873 C LEU A 61 4.855 -0.502 -0.168 1.00 0.00 C ATOM 874 O LEU A 61 4.938 0.049 -1.266 1.00 0.00 O ATOM 875 CB LEU A 61 6.991 -0.991 1.038 1.00 0.00 C ATOM 876 CG LEU A 61 7.942 -1.987 1.701 1.00 0.00 C ATOM 877 CD1 LEU A 61 9.231 -1.297 2.120 1.00 0.00 C ATOM 878 CD2 LEU A 61 7.274 -2.646 2.899 1.00 0.00 C ATOM 0 H LEU A 61 6.922 -1.713 -1.557 1.00 0.00 H new ATOM 0 HA LEU A 61 5.312 -2.322 0.854 1.00 0.00 H new ATOM 0 HB2 LEU A 61 7.572 -0.350 0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.570 -0.350 1.813 1.00 0.00 H new ATOM 0 HG LEU A 61 8.188 -2.762 0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.896 -2.022 2.590 1.00 0.00 H new ATOM 0 HD12 LEU A 61 9.719 -0.873 1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 61 9.004 -0.500 2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.966 -3.352 3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.997 -1.883 3.627 1.00 0.00 H new ATOM 0 HD23 LEU A 61 6.380 -3.176 2.571 1.00 0.00 H new ATOM 890 N VAL A 62 3.924 -0.191 0.728 1.00 0.00 N ATOM 891 CA VAL A 62 2.926 0.840 0.468 1.00 0.00 C ATOM 892 C VAL A 62 2.598 1.620 1.737 1.00 0.00 C ATOM 893 O VAL A 62 2.355 1.050 2.800 1.00 0.00 O ATOM 894 CB VAL A 62 1.628 0.235 -0.098 1.00 0.00 C ATOM 895 CG1 VAL A 62 1.789 -0.084 -1.577 1.00 0.00 C ATOM 896 CG2 VAL A 62 1.235 -1.009 0.684 1.00 0.00 C ATOM 0 H VAL A 62 3.840 -0.638 1.641 1.00 0.00 H new ATOM 0 HA VAL A 62 3.355 1.517 -0.271 1.00 0.00 H new ATOM 0 HB VAL A 62 0.829 0.969 0.007 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.862 -0.511 -1.960 1.00 0.00 H new ATOM 0 HG12 VAL A 62 2.021 0.830 -2.123 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.600 -0.800 -1.709 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.316 -1.423 0.270 1.00 0.00 H new ATOM 0 HG22 VAL A 62 2.031 -1.750 0.613 1.00 0.00 H new ATOM 0 HG23 VAL A 62 1.076 -0.746 1.730 1.00 0.00 H new ATOM 906 N PRO A 63 2.591 2.957 1.624 1.00 0.00 N ATOM 907 CA PRO A 63 2.294 3.845 2.752 1.00 0.00 C ATOM 908 C PRO A 63 0.830 3.775 3.174 1.00 0.00 C ATOM 909 O PRO A 63 -0.063 4.164 2.421 1.00 0.00 O ATOM 910 CB PRO A 63 2.626 5.235 2.206 1.00 0.00 C ATOM 911 CG PRO A 63 2.467 5.111 0.730 1.00 0.00 C ATOM 912 CD PRO A 63 2.873 3.704 0.387 1.00 0.00 C ATOM 0 HA PRO A 63 2.861 3.575 3.643 1.00 0.00 H new ATOM 0 HB2 PRO A 63 1.955 5.991 2.614 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.641 5.532 2.471 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.437 5.304 0.431 1.00 0.00 H new ATOM 0 HG3 PRO A 63 3.092 5.836 0.208 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.302 3.315 -0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.926 3.645 0.113 1.00 0.00 H new ATOM 920 N SER A 64 0.591 3.276 4.383 1.00 0.00 N ATOM 921 CA SER A 64 -0.765 3.152 4.904 1.00 0.00 C ATOM 922 C SER A 64 -1.468 4.506 4.917 1.00 0.00 C ATOM 923 O SER A 64 -2.695 4.580 4.966 1.00 0.00 O ATOM 924 CB SER A 64 -0.739 2.565 6.317 1.00 0.00 C ATOM 925 OG SER A 64 -2.040 2.527 6.877 1.00 0.00 O ATOM 0 H SER A 64 1.319 2.951 5.020 1.00 0.00 H new ATOM 0 HA SER A 64 -1.320 2.480 4.249 1.00 0.00 H new ATOM 0 HB2 SER A 64 -0.322 1.558 6.288 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.084 3.163 6.951 1.00 0.00 H new ATOM 0 HG SER A 64 -1.997 2.147 7.779 1.00 0.00 H new ATOM 931 N ASN A 65 -0.680 5.576 4.872 1.00 0.00 N ATOM 932 CA ASN A 65 -1.226 6.928 4.879 1.00 0.00 C ATOM 933 C ASN A 65 -1.827 7.279 3.521 1.00 0.00 C ATOM 934 O ASN A 65 -2.388 8.360 3.339 1.00 0.00 O ATOM 935 CB ASN A 65 -0.136 7.938 5.243 1.00 0.00 C ATOM 936 CG ASN A 65 0.377 7.751 6.658 1.00 0.00 C ATOM 937 OD1 ASN A 65 0.428 6.632 7.168 1.00 0.00 O ATOM 938 ND2 ASN A 65 0.758 8.850 7.299 1.00 0.00 N ATOM 0 H ASN A 65 0.338 5.533 4.830 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.017 6.970 5.628 1.00 0.00 H new ATOM 0 HB2 ASN A 65 0.694 7.841 4.543 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -0.529 8.949 5.133 1.00 0.00 H new ATOM 0 HD21 ASN A 65 1.111 8.787 8.254 1.00 0.00 H new ATOM 0 HD22 ASN A 65 0.698 9.757 6.836 1.00 0.00 H new ATOM 945 N PHE A 66 -1.707 6.357 2.571 1.00 0.00 N ATOM 946 CA PHE A 66 -2.239 6.569 1.230 1.00 0.00 C ATOM 947 C PHE A 66 -3.177 5.433 0.831 1.00 0.00 C ATOM 948 O PHE A 66 -3.372 5.161 -0.354 1.00 0.00 O ATOM 949 CB PHE A 66 -1.096 6.680 0.218 1.00 0.00 C ATOM 950 CG PHE A 66 -0.203 7.865 0.450 1.00 0.00 C ATOM 951 CD1 PHE A 66 0.490 8.004 1.642 1.00 0.00 C ATOM 952 CD2 PHE A 66 -0.058 8.841 -0.523 1.00 0.00 C ATOM 953 CE1 PHE A 66 1.313 9.093 1.859 1.00 0.00 C ATOM 954 CE2 PHE A 66 0.764 9.932 -0.312 1.00 0.00 C ATOM 955 CZ PHE A 66 1.449 10.059 0.881 1.00 0.00 C ATOM 0 H PHE A 66 -1.246 5.457 2.705 1.00 0.00 H new ATOM 0 HA PHE A 66 -2.805 7.500 1.233 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.497 5.770 0.258 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -1.515 6.742 -0.786 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.386 7.252 2.411 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.593 8.748 -1.456 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.849 9.189 2.792 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.871 10.685 -1.079 1.00 0.00 H new ATOM 0 HZ PHE A 66 2.090 10.912 1.049 1.00 0.00 H new ATOM 965 N LEU A 67 -3.755 4.774 1.829 1.00 0.00 N ATOM 966 CA LEU A 67 -4.673 3.667 1.585 1.00 0.00 C ATOM 967 C LEU A 67 -5.858 3.720 2.544 1.00 0.00 C ATOM 968 O LEU A 67 -5.825 4.432 3.547 1.00 0.00 O ATOM 969 CB LEU A 67 -3.943 2.331 1.732 1.00 0.00 C ATOM 970 CG LEU A 67 -2.522 2.277 1.169 1.00 0.00 C ATOM 971 CD1 LEU A 67 -1.822 1.001 1.609 1.00 0.00 C ATOM 972 CD2 LEU A 67 -2.546 2.378 -0.349 1.00 0.00 C ATOM 0 H LEU A 67 -3.604 4.987 2.815 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.050 3.758 0.566 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.903 2.076 2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.536 1.560 1.241 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.964 3.127 1.561 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.812 0.980 1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.772 0.970 2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.379 0.137 1.246 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.526 2.338 -0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -3.121 1.548 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.008 3.320 -0.644 1.00 0.00 H new ATOM 984 N GLU A 68 -6.902 2.960 2.229 1.00 0.00 N ATOM 985 CA GLU A 68 -8.097 2.920 3.064 1.00 0.00 C ATOM 986 C GLU A 68 -8.778 1.558 2.975 1.00 0.00 C ATOM 987 O GLU A 68 -9.089 1.079 1.884 1.00 0.00 O ATOM 988 CB GLU A 68 -9.075 4.021 2.647 1.00 0.00 C ATOM 989 CG GLU A 68 -10.375 4.010 3.433 1.00 0.00 C ATOM 990 CD GLU A 68 -10.211 4.552 4.840 1.00 0.00 C ATOM 991 OE1 GLU A 68 -9.898 5.753 4.979 1.00 0.00 O ATOM 992 OE2 GLU A 68 -10.395 3.777 5.801 1.00 0.00 O ATOM 0 H GLU A 68 -6.945 2.364 1.402 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.793 3.087 4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -8.593 4.990 2.772 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -9.301 3.912 1.586 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -11.120 4.604 2.904 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -10.756 2.990 3.483 1.00 0.00 H new ATOM 999 N GLU A 69 -9.008 0.940 4.129 1.00 0.00 N ATOM 1000 CA GLU A 69 -9.651 -0.367 4.180 1.00 0.00 C ATOM 1001 C GLU A 69 -10.933 -0.376 3.353 1.00 0.00 C ATOM 1002 O GLU A 69 -11.862 0.388 3.619 1.00 0.00 O ATOM 1003 CB GLU A 69 -9.963 -0.751 5.629 1.00 0.00 C ATOM 1004 CG GLU A 69 -10.496 -2.165 5.783 1.00 0.00 C ATOM 1005 CD GLU A 69 -11.280 -2.357 7.066 1.00 0.00 C ATOM 1006 OE1 GLU A 69 -10.868 -1.795 8.103 1.00 0.00 O ATOM 1007 OE2 GLU A 69 -12.305 -3.069 7.034 1.00 0.00 O ATOM 0 H GLU A 69 -8.759 1.323 5.041 1.00 0.00 H new ATOM 0 HA GLU A 69 -8.962 -1.099 3.758 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -9.058 -0.646 6.227 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -10.694 -0.050 6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -11.135 -2.403 4.932 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -9.663 -2.867 5.762 1.00 0.00 H new