USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 385 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 79:sc= -2.49! USER MOD Single : A 16 GLN :FLIP amide:sc= -0.484 F(o=-2.2!,f=-0.48) USER MOD Single : A 18 LYS NZ :NH3+ 141:sc= -1.41! (180deg=-3.99!) USER MOD Single : A 19 SER OG : rot 78:sc= 1.26 USER MOD Single : A 24 THR OG1 : rot 79:sc= 1.45 USER MOD Single : A 25 MET CE :methyl -169:sc= -9.31! (180deg=-9.38!) USER MOD Single : A 26 LYS NZ :NH3+ 168:sc= 1.2 (180deg=1.1) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.11 K(o=-1.1,f=-5.5!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -43:sc= 0.0278 USER MOD Single : A 38 ASN : amide:sc= 0.12 K(o=0.12,f=-10!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -177:sc= -0.141 (180deg=-0.183) USER MOD Single : A 47 ASN : amide:sc= -2.14 X(o=-2.1,f=-2.2) USER MOD Single : A 50 GLN : amide:sc= -2.22! C(o=-2.2!,f=-6.2!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 143:sc= 2.27 (180deg=-0.0679) USER MOD ----------------------------------------------------------------- ATOM 81 N GLU A 7 8.853 4.485 -3.245 1.00 0.56 N ATOM 82 CA GLU A 7 7.962 5.593 -2.974 1.00 0.49 C ATOM 83 C GLU A 7 7.173 5.267 -1.721 1.00 0.37 C ATOM 84 O GLU A 7 6.296 4.410 -1.744 1.00 0.49 O ATOM 85 CB GLU A 7 7.026 5.843 -4.147 1.00 0.62 C ATOM 86 CG GLU A 7 7.634 6.691 -5.251 1.00 1.05 C ATOM 87 CD GLU A 7 7.835 8.134 -4.832 1.00 1.82 C ATOM 88 OE1 GLU A 7 8.855 8.435 -4.181 1.00 2.52 O ATOM 89 OE2 GLU A 7 6.972 8.979 -5.162 1.00 2.28 O ATOM 0 HA GLU A 7 8.542 6.504 -2.827 1.00 0.49 H new ATOM 0 HB2 GLU A 7 6.720 4.884 -4.566 1.00 0.62 H new ATOM 0 HB3 GLU A 7 6.124 6.333 -3.781 1.00 0.62 H new ATOM 0 HG2 GLU A 7 8.593 6.265 -5.545 1.00 1.05 H new ATOM 0 HG3 GLU A 7 6.988 6.658 -6.128 1.00 1.05 H new ATOM 94 N LEU A 8 7.503 5.912 -0.621 1.00 0.29 N ATOM 95 CA LEU A 8 6.946 5.507 0.658 1.00 0.21 C ATOM 96 C LEU A 8 5.651 6.216 0.962 1.00 0.19 C ATOM 97 O LEU A 8 5.489 7.414 0.713 1.00 0.25 O ATOM 98 CB LEU A 8 7.947 5.718 1.784 1.00 0.23 C ATOM 99 CG LEU A 8 9.186 4.840 1.681 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.203 5.191 2.758 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.813 3.365 1.761 1.00 0.28 C ATOM 0 H LEU A 8 8.143 6.706 -0.583 1.00 0.29 H new ATOM 0 HA LEU A 8 6.727 4.442 0.584 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.255 6.764 1.792 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.454 5.523 2.736 1.00 0.23 H new ATOM 0 HG LEU A 8 9.644 5.029 0.710 1.00 0.28 H new ATOM 0 HD11 LEU A 8 11.076 4.547 2.658 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.506 6.232 2.647 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.756 5.046 3.742 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.715 2.757 1.685 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.320 3.166 2.712 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.137 3.116 0.943 1.00 0.28 H new ATOM 112 N VAL A 9 4.736 5.452 1.508 1.00 0.14 N ATOM 113 CA VAL A 9 3.421 5.950 1.864 1.00 0.13 C ATOM 114 C VAL A 9 3.037 5.529 3.271 1.00 0.12 C ATOM 115 O VAL A 9 3.542 4.538 3.803 1.00 0.14 O ATOM 116 CB VAL A 9 2.324 5.471 0.888 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.395 6.221 -0.425 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.431 3.978 0.644 1.00 0.18 C ATOM 0 H VAL A 9 4.879 4.465 1.720 1.00 0.14 H new ATOM 0 HA VAL A 9 3.487 7.036 1.806 1.00 0.13 H new ATOM 0 HB VAL A 9 1.359 5.680 1.350 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.611 5.862 -1.092 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.257 7.287 -0.243 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.368 6.055 -0.887 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.648 3.665 -0.046 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.406 3.748 0.215 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.316 3.446 1.588 1.00 0.18 H new ATOM 128 N LEU A 10 2.143 6.296 3.859 1.00 0.13 N ATOM 129 CA LEU A 10 1.623 6.015 5.183 1.00 0.14 C ATOM 130 C LEU A 10 0.216 5.463 5.069 1.00 0.12 C ATOM 131 O LEU A 10 -0.587 5.977 4.288 1.00 0.14 O ATOM 132 CB LEU A 10 1.592 7.290 6.027 1.00 0.19 C ATOM 133 CG LEU A 10 0.952 7.140 7.407 1.00 0.25 C ATOM 134 CD1 LEU A 10 1.897 6.439 8.370 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.525 8.497 7.942 1.00 0.59 C ATOM 0 H LEU A 10 1.754 7.136 3.431 1.00 0.13 H new ATOM 0 HA LEU A 10 2.273 5.284 5.664 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.614 7.647 6.155 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.052 8.059 5.475 1.00 0.19 H new ATOM 0 HG LEU A 10 0.062 6.519 7.310 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.419 6.344 9.345 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.138 5.448 7.986 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.813 7.022 8.470 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.071 8.374 8.925 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.396 9.147 8.023 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.199 8.945 7.262 1.00 0.59 H new ATOM 146 N ALA A 11 -0.080 4.422 5.824 1.00 0.13 N ATOM 147 CA ALA A 11 -1.429 3.893 5.867 1.00 0.13 C ATOM 148 C ALA A 11 -2.280 4.708 6.829 1.00 0.12 C ATOM 149 O ALA A 11 -2.048 4.686 8.042 1.00 0.15 O ATOM 150 CB ALA A 11 -1.430 2.436 6.292 1.00 0.16 C ATOM 0 H ALA A 11 0.591 3.929 6.412 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.850 3.960 4.864 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.455 2.065 6.316 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.848 1.849 5.581 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.988 2.346 7.284 1.00 0.16 H new ATOM 156 N LEU A 12 -3.241 5.443 6.291 1.00 0.12 N ATOM 157 CA LEU A 12 -4.129 6.255 7.107 1.00 0.14 C ATOM 158 C LEU A 12 -5.126 5.401 7.875 1.00 0.15 C ATOM 159 O LEU A 12 -5.478 5.717 9.010 1.00 0.21 O ATOM 160 CB LEU A 12 -4.885 7.266 6.244 1.00 0.17 C ATOM 161 CG LEU A 12 -4.079 8.493 5.808 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.936 8.109 4.887 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.985 9.519 5.141 1.00 0.56 C ATOM 0 H LEU A 12 -3.426 5.494 5.289 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.505 6.786 7.826 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.249 6.756 5.352 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.761 7.606 6.796 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.646 8.941 6.703 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.386 9.004 4.597 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.266 7.423 5.405 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.334 7.624 3.996 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.394 10.384 4.838 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.454 9.074 4.263 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.756 9.835 5.844 1.00 0.56 H new ATOM 174 N TYR A 13 -5.584 4.326 7.258 1.00 0.13 N ATOM 175 CA TYR A 13 -6.629 3.513 7.852 1.00 0.14 C ATOM 176 C TYR A 13 -6.237 2.047 7.819 1.00 0.16 C ATOM 177 O TYR A 13 -5.228 1.680 7.214 1.00 0.20 O ATOM 178 CB TYR A 13 -7.948 3.706 7.095 1.00 0.15 C ATOM 179 CG TYR A 13 -8.197 5.126 6.650 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.559 6.111 7.557 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.056 5.480 5.317 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.770 7.412 7.146 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.268 6.775 4.895 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.625 7.741 5.814 1.00 0.20 C ATOM 185 OH TYR A 13 -8.827 9.037 5.403 1.00 0.25 O ATOM 0 H TYR A 13 -5.251 3.998 6.352 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.761 3.826 8.888 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -7.952 3.056 6.220 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.772 3.386 7.733 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.678 5.857 8.600 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.775 4.727 4.596 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.047 8.169 7.864 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.156 7.032 3.852 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.684 9.099 4.436 1.00 0.25 H new ATOM 194 N ASP A 14 -7.029 1.217 8.476 1.00 0.17 N ATOM 195 CA ASP A 14 -6.858 -0.216 8.388 1.00 0.21 C ATOM 196 C ASP A 14 -7.615 -0.713 7.171 1.00 0.22 C ATOM 197 O ASP A 14 -8.750 -0.298 6.918 1.00 0.38 O ATOM 198 CB ASP A 14 -7.359 -0.926 9.664 1.00 0.30 C ATOM 199 CG ASP A 14 -8.866 -0.878 9.826 1.00 1.23 C ATOM 200 OD1 ASP A 14 -9.399 0.175 10.243 1.00 1.92 O ATOM 201 OD2 ASP A 14 -9.526 -1.901 9.547 1.00 1.78 O ATOM 0 H ASP A 14 -7.797 1.516 9.077 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.797 -0.445 8.292 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -7.036 -1.967 9.643 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -6.892 -0.465 10.535 1.00 0.30 H new ATOM 205 N TYR A 15 -6.981 -1.565 6.402 1.00 0.22 N ATOM 206 CA TYR A 15 -7.592 -2.099 5.200 1.00 0.20 C ATOM 207 C TYR A 15 -7.327 -3.587 5.103 1.00 0.22 C ATOM 208 O TYR A 15 -6.222 -4.046 5.386 1.00 0.29 O ATOM 209 CB TYR A 15 -7.065 -1.402 3.943 1.00 0.23 C ATOM 210 CG TYR A 15 -7.582 -2.040 2.674 1.00 0.20 C ATOM 211 CD1 TYR A 15 -8.912 -1.901 2.305 1.00 0.23 C ATOM 212 CD2 TYR A 15 -6.754 -2.812 1.866 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.402 -2.502 1.163 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.238 -3.422 0.725 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.562 -3.263 0.379 1.00 0.29 C ATOM 216 OH TYR A 15 -9.047 -3.870 -0.755 1.00 0.37 O ATOM 0 H TYR A 15 -6.038 -1.907 6.585 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.665 -1.918 5.264 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.356 -0.352 3.964 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -5.975 -1.431 3.944 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.575 -1.313 2.922 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -5.716 -2.937 2.135 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.438 -2.377 0.885 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -6.583 -4.020 0.108 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.115 -3.210 -1.476 1.00 0.37 H new ATOM 225 N GLN A 16 -8.328 -4.331 4.681 1.00 0.21 N ATOM 226 CA GLN A 16 -8.201 -5.767 4.585 1.00 0.27 C ATOM 227 C GLN A 16 -8.381 -6.210 3.146 1.00 0.25 C ATOM 228 O GLN A 16 -9.278 -5.737 2.447 1.00 0.27 O ATOM 229 CB GLN A 16 -9.217 -6.442 5.500 1.00 0.40 C ATOM 230 CG GLN A 16 -9.040 -7.946 5.613 1.00 0.73 C ATOM 231 CD GLN A 16 -9.350 -8.450 7.005 1.00 0.69 C ATOM 232 OE1 GLN A 16 -9.071 -7.626 8.002 1.00 1.44 O flip ATOM 233 NE2 GLN A 16 -9.826 -9.569 7.187 1.00 1.35 N flip ATOM 0 H GLN A 16 -9.237 -3.964 4.400 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.203 -6.063 4.908 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.144 -6.002 6.495 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.221 -6.231 5.131 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -9.692 -8.443 4.894 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -8.016 -8.211 5.351 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -10.027 -10.174 6.390 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -10.020 -9.893 8.135 1.00 1.35 H new ATOM 240 N GLU A 17 -7.503 -7.095 2.708 1.00 0.24 N ATOM 241 CA GLU A 17 -7.547 -7.618 1.353 1.00 0.25 C ATOM 242 C GLU A 17 -8.877 -8.324 1.095 1.00 0.30 C ATOM 243 O GLU A 17 -9.334 -9.138 1.904 1.00 0.36 O ATOM 244 CB GLU A 17 -6.378 -8.578 1.138 1.00 0.28 C ATOM 245 CG GLU A 17 -6.389 -9.763 2.092 1.00 0.35 C ATOM 246 CD GLU A 17 -5.051 -10.467 2.182 1.00 0.73 C ATOM 247 OE1 GLU A 17 -4.796 -11.382 1.373 1.00 0.86 O ATOM 248 OE2 GLU A 17 -4.257 -10.121 3.083 1.00 1.23 O ATOM 0 H GLU A 17 -6.744 -7.470 3.277 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.462 -6.791 0.648 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.403 -8.946 0.112 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.442 -8.032 1.258 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.679 -9.420 3.085 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.147 -10.476 1.767 1.00 0.35 H new ATOM 253 N LYS A 18 -9.503 -8.001 -0.025 1.00 0.41 N ATOM 254 CA LYS A 18 -10.804 -8.565 -0.351 1.00 0.51 C ATOM 255 C LYS A 18 -10.637 -9.716 -1.328 1.00 0.55 C ATOM 256 O LYS A 18 -11.306 -10.742 -1.223 1.00 0.68 O ATOM 257 CB LYS A 18 -11.712 -7.491 -0.951 1.00 0.64 C ATOM 258 CG LYS A 18 -11.916 -6.279 -0.046 1.00 0.96 C ATOM 259 CD LYS A 18 -12.703 -5.173 -0.738 1.00 1.03 C ATOM 260 CE LYS A 18 -11.887 -4.450 -1.810 1.00 1.00 C ATOM 261 NZ LYS A 18 -11.598 -5.305 -2.993 1.00 1.48 N ATOM 0 H LYS A 18 -9.134 -7.354 -0.722 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.266 -8.939 0.563 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -11.288 -7.158 -1.898 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.683 -7.933 -1.175 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.442 -6.586 0.858 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -10.946 -5.892 0.266 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.597 -5.599 -1.194 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.038 -4.451 0.006 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -12.429 -3.561 -2.134 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.947 -4.110 -1.376 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.673 -4.735 -3.860 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -10.636 -5.691 -2.915 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -12.283 -6.087 -3.032 1.00 1.48 H new ATOM 271 N SER A 19 -9.737 -9.533 -2.275 1.00 0.60 N ATOM 272 CA SER A 19 -9.406 -10.563 -3.242 1.00 0.70 C ATOM 273 C SER A 19 -7.885 -10.706 -3.332 1.00 0.63 C ATOM 274 O SER A 19 -7.161 -9.849 -2.822 1.00 0.52 O ATOM 275 CB SER A 19 -10.035 -10.226 -4.604 1.00 0.85 C ATOM 276 OG SER A 19 -10.197 -8.826 -4.779 1.00 1.32 O ATOM 0 H SER A 19 -9.214 -8.666 -2.396 1.00 0.60 H new ATOM 0 HA SER A 19 -9.815 -11.522 -2.923 1.00 0.70 H new ATOM 0 HB2 SER A 19 -9.407 -10.622 -5.402 1.00 0.85 H new ATOM 0 HB3 SER A 19 -11.004 -10.717 -4.688 1.00 0.85 H new ATOM 0 HG SER A 19 -9.335 -8.424 -5.015 1.00 1.32 H new ATOM 281 N PRO A 20 -7.377 -11.788 -3.963 1.00 0.75 N ATOM 282 CA PRO A 20 -5.929 -12.093 -4.024 1.00 0.76 C ATOM 283 C PRO A 20 -5.081 -11.017 -4.709 1.00 0.63 C ATOM 284 O PRO A 20 -3.864 -11.163 -4.831 1.00 0.67 O ATOM 285 CB PRO A 20 -5.880 -13.392 -4.835 1.00 0.95 C ATOM 286 CG PRO A 20 -7.221 -13.995 -4.653 1.00 1.06 C ATOM 287 CD PRO A 20 -8.163 -12.832 -4.647 1.00 0.94 C ATOM 0 HA PRO A 20 -5.508 -12.158 -3.021 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -5.673 -13.195 -5.887 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -5.094 -14.056 -4.474 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -7.455 -14.690 -5.459 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -7.279 -14.557 -3.721 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -8.444 -12.532 -5.657 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -9.086 -13.060 -4.114 1.00 0.94 H new ATOM 292 N ALA A 21 -5.716 -9.950 -5.171 1.00 0.54 N ATOM 293 CA ALA A 21 -4.992 -8.841 -5.768 1.00 0.43 C ATOM 294 C ALA A 21 -4.622 -7.804 -4.711 1.00 0.29 C ATOM 295 O ALA A 21 -3.742 -6.975 -4.926 1.00 0.25 O ATOM 296 CB ALA A 21 -5.817 -8.198 -6.877 1.00 0.47 C ATOM 0 H ALA A 21 -6.729 -9.830 -5.144 1.00 0.54 H new ATOM 0 HA ALA A 21 -4.071 -9.231 -6.202 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -5.258 -7.369 -7.312 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -6.029 -8.938 -7.649 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.755 -7.826 -6.464 1.00 0.47 H new ATOM 302 N GLU A 22 -5.282 -7.867 -3.560 1.00 0.28 N ATOM 303 CA GLU A 22 -5.065 -6.887 -2.506 1.00 0.22 C ATOM 304 C GLU A 22 -4.226 -7.471 -1.376 1.00 0.20 C ATOM 305 O GLU A 22 -4.106 -8.690 -1.242 1.00 0.25 O ATOM 306 CB GLU A 22 -6.399 -6.389 -1.937 1.00 0.26 C ATOM 307 CG GLU A 22 -7.300 -5.711 -2.958 1.00 0.35 C ATOM 308 CD GLU A 22 -8.341 -6.649 -3.510 1.00 0.92 C ATOM 309 OE1 GLU A 22 -9.368 -6.849 -2.828 1.00 1.41 O ATOM 310 OE2 GLU A 22 -8.145 -7.197 -4.613 1.00 1.28 O ATOM 0 H GLU A 22 -5.970 -8.585 -3.335 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.529 -6.049 -2.951 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -6.933 -7.234 -1.502 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.196 -5.689 -1.127 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -7.793 -4.856 -2.494 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.692 -5.324 -3.776 1.00 0.35 H new ATOM 315 N VAL A 23 -3.645 -6.587 -0.574 1.00 0.16 N ATOM 316 CA VAL A 23 -2.941 -6.979 0.638 1.00 0.17 C ATOM 317 C VAL A 23 -3.511 -6.232 1.835 1.00 0.16 C ATOM 318 O VAL A 23 -4.134 -5.179 1.680 1.00 0.21 O ATOM 319 CB VAL A 23 -1.418 -6.721 0.544 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.746 -7.766 -0.328 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.137 -5.322 0.015 1.00 0.20 C ATOM 0 H VAL A 23 -3.649 -5.582 -0.746 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.087 -8.052 0.762 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.002 -6.796 1.549 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.324 -7.564 -0.379 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -0.908 -8.756 0.099 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.170 -7.730 -1.331 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.060 -5.164 -0.042 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.573 -5.214 -0.978 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.577 -4.584 0.686 1.00 0.20 H new ATOM 331 N THR A 24 -3.305 -6.779 3.019 1.00 0.18 N ATOM 332 CA THR A 24 -3.851 -6.193 4.235 1.00 0.20 C ATOM 333 C THR A 24 -2.853 -5.225 4.872 1.00 0.25 C ATOM 334 O THR A 24 -1.684 -5.558 5.080 1.00 0.36 O ATOM 335 CB THR A 24 -4.249 -7.297 5.243 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.238 -8.157 4.651 1.00 0.31 O ATOM 337 CG2 THR A 24 -4.801 -6.704 6.534 1.00 0.29 C ATOM 0 H THR A 24 -2.763 -7.630 3.167 1.00 0.18 H new ATOM 0 HA THR A 24 -4.746 -5.632 3.964 1.00 0.20 H new ATOM 0 HB THR A 24 -3.353 -7.868 5.487 1.00 0.26 H new ATOM 0 HG1 THR A 24 -4.801 -8.785 4.038 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.070 -7.509 7.218 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.043 -6.072 6.997 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.685 -6.107 6.311 1.00 0.29 H new ATOM 345 N MET A 25 -3.321 -4.018 5.169 1.00 0.24 N ATOM 346 CA MET A 25 -2.479 -2.989 5.771 1.00 0.28 C ATOM 347 C MET A 25 -3.146 -2.441 7.026 1.00 0.21 C ATOM 348 O MET A 25 -4.325 -2.694 7.270 1.00 0.28 O ATOM 349 CB MET A 25 -2.208 -1.841 4.784 1.00 0.37 C ATOM 350 CG MET A 25 -3.445 -1.024 4.433 1.00 0.38 C ATOM 351 SD MET A 25 -3.056 0.598 3.744 1.00 0.60 S ATOM 352 CE MET A 25 -1.828 0.186 2.513 1.00 1.10 C ATOM 0 H MET A 25 -4.284 -3.726 5.002 1.00 0.24 H new ATOM 0 HA MET A 25 -1.525 -3.446 6.033 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.456 -1.178 5.211 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.786 -2.254 3.868 1.00 0.37 H new ATOM 0 HG2 MET A 25 -4.048 -1.581 3.716 1.00 0.38 H new ATOM 0 HG3 MET A 25 -4.053 -0.895 5.328 1.00 0.38 H new ATOM 0 HE1 MET A 25 -1.359 1.099 2.147 1.00 1.10 H new ATOM 0 HE2 MET A 25 -1.070 -0.459 2.957 1.00 1.10 H new ATOM 0 HE3 MET A 25 -2.306 -0.334 1.682 1.00 1.10 H new ATOM 360 N LYS A 26 -2.399 -1.672 7.807 1.00 0.24 N ATOM 361 CA LYS A 26 -2.931 -1.116 9.044 1.00 0.24 C ATOM 362 C LYS A 26 -2.343 0.254 9.327 1.00 0.14 C ATOM 363 O LYS A 26 -1.213 0.550 8.946 1.00 0.17 O ATOM 364 CB LYS A 26 -2.755 -2.061 10.271 1.00 0.42 C ATOM 365 CG LYS A 26 -1.378 -2.710 10.455 1.00 0.72 C ATOM 366 CD LYS A 26 -1.200 -3.911 9.534 1.00 0.82 C ATOM 367 CE LYS A 26 0.001 -4.765 9.922 1.00 1.86 C ATOM 368 NZ LYS A 26 1.275 -4.269 9.332 1.00 2.97 N ATOM 0 H LYS A 26 -1.431 -1.420 7.608 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.005 -1.010 8.889 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -2.986 -1.493 11.172 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -3.497 -2.856 10.196 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -0.598 -1.976 10.252 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -1.258 -3.024 11.492 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -2.102 -4.523 9.560 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -1.080 -3.564 8.508 1.00 0.82 H new ATOM 0 HE2 LYS A 26 0.092 -4.784 11.008 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -0.169 -5.792 9.598 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 2.078 -4.753 9.783 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 1.283 -4.463 8.310 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 1.355 -3.244 9.491 1.00 2.97 H new ATOM 378 N LYS A 27 -3.150 1.087 9.975 1.00 0.17 N ATOM 379 CA LYS A 27 -2.788 2.463 10.308 1.00 0.21 C ATOM 380 C LYS A 27 -1.423 2.549 10.988 1.00 0.18 C ATOM 381 O LYS A 27 -1.152 1.852 11.969 1.00 0.24 O ATOM 382 CB LYS A 27 -3.887 3.056 11.210 1.00 0.34 C ATOM 383 CG LYS A 27 -3.480 4.269 12.042 1.00 0.76 C ATOM 384 CD LYS A 27 -3.249 5.513 11.202 1.00 1.95 C ATOM 385 CE LYS A 27 -3.196 6.755 12.082 1.00 2.75 C ATOM 386 NZ LYS A 27 -2.949 7.995 11.301 1.00 3.98 N ATOM 0 H LYS A 27 -4.085 0.824 10.288 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.710 3.038 9.385 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -4.733 3.336 10.583 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.236 2.276 11.886 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.256 4.474 12.779 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.570 4.035 12.594 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.316 5.415 10.647 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.048 5.615 10.468 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -4.136 6.852 12.625 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.409 6.636 12.827 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -2.922 8.811 11.945 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -2.039 7.916 10.803 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -3.713 8.126 10.608 1.00 3.98 H new ATOM 396 N GLY A 28 -0.565 3.403 10.447 1.00 0.21 N ATOM 397 CA GLY A 28 0.750 3.597 11.022 1.00 0.26 C ATOM 398 C GLY A 28 1.803 2.734 10.357 1.00 0.25 C ATOM 399 O GLY A 28 2.954 2.702 10.790 1.00 0.40 O ATOM 0 H GLY A 28 -0.757 3.966 9.618 1.00 0.21 H new ATOM 0 HA2 GLY A 28 1.033 4.646 10.931 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.716 3.368 12.087 1.00 0.26 H new ATOM 403 N ASP A 29 1.408 2.026 9.308 1.00 0.23 N ATOM 404 CA ASP A 29 2.329 1.162 8.583 1.00 0.24 C ATOM 405 C ASP A 29 2.905 1.907 7.395 1.00 0.20 C ATOM 406 O ASP A 29 2.197 2.658 6.724 1.00 0.20 O ATOM 407 CB ASP A 29 1.624 -0.106 8.098 1.00 0.29 C ATOM 408 CG ASP A 29 2.445 -1.349 8.351 1.00 0.66 C ATOM 409 OD1 ASP A 29 2.409 -1.875 9.478 1.00 1.08 O ATOM 410 OD2 ASP A 29 3.133 -1.808 7.413 1.00 1.39 O ATOM 0 H ASP A 29 0.457 2.033 8.940 1.00 0.23 H new ATOM 0 HA ASP A 29 3.132 0.874 9.262 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.662 -0.200 8.602 1.00 0.29 H new ATOM 0 HB3 ASP A 29 1.418 -0.020 7.031 1.00 0.29 H new ATOM 414 N ILE A 30 4.189 1.714 7.149 1.00 0.22 N ATOM 415 CA ILE A 30 4.841 2.341 6.016 1.00 0.20 C ATOM 416 C ILE A 30 4.858 1.378 4.838 1.00 0.21 C ATOM 417 O ILE A 30 5.505 0.327 4.872 1.00 0.28 O ATOM 418 CB ILE A 30 6.282 2.821 6.353 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.266 4.168 7.095 1.00 0.31 C ATOM 420 CG2 ILE A 30 7.131 2.943 5.095 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.461 4.169 8.377 1.00 0.28 C ATOM 0 H ILE A 30 4.799 1.128 7.719 1.00 0.22 H new ATOM 0 HA ILE A 30 4.268 3.230 5.753 1.00 0.20 H new ATOM 0 HB ILE A 30 6.723 2.067 7.005 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.292 4.454 7.325 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.865 4.931 6.428 1.00 0.31 H new ATOM 0 HG21 ILE A 30 8.132 3.280 5.363 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.195 1.972 4.603 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.675 3.664 4.417 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.505 5.158 8.833 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.424 3.917 8.156 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.874 3.433 9.066 1.00 0.28 H new ATOM 432 N LEU A 31 4.111 1.736 3.812 1.00 0.18 N ATOM 433 CA LEU A 31 4.014 0.932 2.611 1.00 0.25 C ATOM 434 C LEU A 31 4.976 1.461 1.565 1.00 0.17 C ATOM 435 O LEU A 31 5.281 2.654 1.539 1.00 0.17 O ATOM 436 CB LEU A 31 2.584 0.950 2.054 1.00 0.40 C ATOM 437 CG LEU A 31 1.591 -0.030 2.687 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.954 -1.454 2.324 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.521 0.138 4.198 1.00 0.38 C ATOM 0 H LEU A 31 3.555 2.591 3.788 1.00 0.18 H new ATOM 0 HA LEU A 31 4.273 -0.097 2.862 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.187 1.959 2.167 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.632 0.744 0.985 1.00 0.40 H new ATOM 0 HG LEU A 31 0.602 0.194 2.288 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.240 -2.139 2.781 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.928 -1.571 1.241 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.956 -1.678 2.689 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.806 -0.574 4.611 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.505 -0.044 4.630 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.201 1.152 4.437 1.00 0.38 H new ATOM 450 N THR A 32 5.464 0.579 0.721 1.00 0.18 N ATOM 451 CA THR A 32 6.327 0.987 -0.365 1.00 0.17 C ATOM 452 C THR A 32 5.595 0.865 -1.688 1.00 0.15 C ATOM 453 O THR A 32 5.117 -0.212 -2.041 1.00 0.23 O ATOM 454 CB THR A 32 7.613 0.152 -0.414 1.00 0.24 C ATOM 455 OG1 THR A 32 8.267 0.188 0.859 1.00 0.37 O ATOM 456 CG2 THR A 32 8.542 0.693 -1.488 1.00 0.27 C ATOM 0 H THR A 32 5.279 -0.423 0.765 1.00 0.18 H new ATOM 0 HA THR A 32 6.603 2.027 -0.190 1.00 0.17 H new ATOM 0 HB THR A 32 7.357 -0.880 -0.653 1.00 0.24 H new ATOM 0 HG1 THR A 32 9.086 -0.348 0.821 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.453 0.095 -1.516 1.00 0.27 H new ATOM 0 HG22 THR A 32 8.045 0.644 -2.457 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.795 1.729 -1.262 1.00 0.27 H new ATOM 464 N LEU A 33 5.499 1.973 -2.400 1.00 0.15 N ATOM 465 CA LEU A 33 4.814 2.000 -3.679 1.00 0.17 C ATOM 466 C LEU A 33 5.592 1.254 -4.743 1.00 0.18 C ATOM 467 O LEU A 33 6.804 1.419 -4.896 1.00 0.26 O ATOM 468 CB LEU A 33 4.558 3.431 -4.132 1.00 0.22 C ATOM 469 CG LEU A 33 3.332 4.085 -3.515 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.266 5.548 -3.899 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.070 3.364 -3.956 1.00 0.23 C ATOM 0 H LEU A 33 5.889 2.870 -2.112 1.00 0.15 H new ATOM 0 HA LEU A 33 3.857 1.498 -3.540 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.433 4.035 -3.893 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.450 3.440 -5.217 1.00 0.22 H new ATOM 0 HG LEU A 33 3.410 4.015 -2.430 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.383 6.003 -3.450 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.159 6.059 -3.540 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.208 5.637 -4.984 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.201 3.844 -3.506 1.00 0.23 H new ATOM 0 HD22 LEU A 33 1.987 3.407 -5.042 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.115 2.323 -3.637 1.00 0.23 H new ATOM 482 N LEU A 34 4.872 0.418 -5.455 1.00 0.17 N ATOM 483 CA LEU A 34 5.416 -0.361 -6.545 1.00 0.18 C ATOM 484 C LEU A 34 4.889 0.197 -7.863 1.00 0.21 C ATOM 485 O LEU A 34 5.608 0.268 -8.862 1.00 0.27 O ATOM 486 CB LEU A 34 4.989 -1.820 -6.381 1.00 0.18 C ATOM 487 CG LEU A 34 5.103 -2.379 -4.961 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.621 -3.818 -4.920 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.533 -2.274 -4.446 1.00 0.20 C ATOM 0 H LEU A 34 3.878 0.257 -5.292 1.00 0.17 H new ATOM 0 HA LEU A 34 6.505 -0.307 -6.542 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.955 -1.918 -6.710 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.595 -2.436 -7.046 1.00 0.18 H new ATOM 0 HG LEU A 34 4.468 -1.782 -4.307 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.708 -4.202 -3.904 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.579 -3.862 -5.236 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.230 -4.425 -5.591 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.586 -2.678 -3.435 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.197 -2.840 -5.099 1.00 0.20 H new ATOM 0 HD23 LEU A 34 6.840 -1.228 -4.435 1.00 0.20 H new ATOM 500 N ASN A 35 3.624 0.603 -7.840 1.00 0.24 N ATOM 501 CA ASN A 35 2.975 1.211 -8.996 1.00 0.27 C ATOM 502 C ASN A 35 1.793 2.057 -8.538 1.00 0.22 C ATOM 503 O ASN A 35 0.935 1.580 -7.796 1.00 0.25 O ATOM 504 CB ASN A 35 2.486 0.131 -9.965 1.00 0.35 C ATOM 505 CG ASN A 35 1.981 0.710 -11.272 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.812 1.074 -11.395 1.00 0.53 O ATOM 507 ND2 ASN A 35 2.854 0.775 -12.265 1.00 0.82 N ATOM 0 H ASN A 35 3.021 0.520 -7.022 1.00 0.24 H new ATOM 0 HA ASN A 35 3.700 1.843 -9.509 1.00 0.27 H new ATOM 0 HB2 ASN A 35 3.300 -0.564 -10.170 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.688 -0.442 -9.493 1.00 0.35 H new ATOM 0 HD21 ASN A 35 2.566 1.137 -13.174 1.00 0.82 H new ATOM 0 HD22 ASN A 35 3.814 0.463 -12.121 1.00 0.82 H new ATOM 513 N SER A 36 1.758 3.309 -8.968 1.00 0.23 N ATOM 514 CA SER A 36 0.704 4.224 -8.564 1.00 0.22 C ATOM 515 C SER A 36 0.141 4.988 -9.766 1.00 0.26 C ATOM 516 O SER A 36 -0.355 6.108 -9.625 1.00 0.31 O ATOM 517 CB SER A 36 1.251 5.196 -7.515 1.00 0.29 C ATOM 518 OG SER A 36 2.478 5.772 -7.935 1.00 0.64 O ATOM 0 H SER A 36 2.450 3.715 -9.598 1.00 0.23 H new ATOM 0 HA SER A 36 -0.114 3.647 -8.132 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.521 5.984 -7.331 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.398 4.671 -6.571 1.00 0.29 H new ATOM 0 HG SER A 36 2.802 6.389 -7.246 1.00 0.64 H new ATOM 523 N THR A 37 0.193 4.372 -10.947 1.00 0.28 N ATOM 524 CA THR A 37 -0.344 4.999 -12.152 1.00 0.35 C ATOM 525 C THR A 37 -1.877 4.917 -12.156 1.00 0.30 C ATOM 526 O THR A 37 -2.554 5.547 -12.973 1.00 0.36 O ATOM 527 CB THR A 37 0.239 4.357 -13.436 1.00 0.44 C ATOM 528 OG1 THR A 37 0.043 5.229 -14.557 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.399 3.004 -13.735 1.00 0.46 C ATOM 0 H THR A 37 0.598 3.447 -11.094 1.00 0.28 H new ATOM 0 HA THR A 37 -0.046 6.048 -12.145 1.00 0.35 H new ATOM 0 HB THR A 37 1.304 4.202 -13.265 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.861 5.606 -14.524 1.00 0.54 H new ATOM 0 HG21 THR A 37 0.038 2.588 -14.643 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.219 2.325 -12.902 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.473 3.131 -13.874 1.00 0.46 H new ATOM 537 N ASN A 38 -2.407 4.141 -11.219 1.00 0.25 N ATOM 538 CA ASN A 38 -3.844 4.014 -11.025 1.00 0.25 C ATOM 539 C ASN A 38 -4.261 5.016 -9.954 1.00 0.27 C ATOM 540 O ASN A 38 -3.501 5.270 -9.028 1.00 0.39 O ATOM 541 CB ASN A 38 -4.170 2.575 -10.598 1.00 0.30 C ATOM 542 CG ASN A 38 -5.656 2.238 -10.595 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.510 3.098 -10.384 1.00 0.34 O ATOM 544 ND2 ASN A 38 -5.976 0.968 -10.810 1.00 0.32 N ATOM 0 H ASN A 38 -1.851 3.582 -10.572 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.389 4.223 -11.946 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.655 1.885 -11.267 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.770 2.407 -9.598 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -6.955 0.680 -10.803 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.243 0.280 -10.982 1.00 0.32 H new ATOM 550 N LYS A 39 -5.439 5.599 -10.074 1.00 0.26 N ATOM 551 CA LYS A 39 -5.830 6.654 -9.145 1.00 0.32 C ATOM 552 C LYS A 39 -6.805 6.158 -8.081 1.00 0.29 C ATOM 553 O LYS A 39 -7.178 6.906 -7.176 1.00 0.38 O ATOM 554 CB LYS A 39 -6.390 7.885 -9.875 1.00 0.47 C ATOM 555 CG LYS A 39 -7.537 7.615 -10.838 1.00 1.09 C ATOM 556 CD LYS A 39 -8.099 8.921 -11.375 1.00 1.58 C ATOM 557 CE LYS A 39 -9.087 8.703 -12.508 1.00 2.48 C ATOM 558 NZ LYS A 39 -9.649 9.993 -12.998 1.00 3.29 N ATOM 0 H LYS A 39 -6.131 5.370 -10.787 1.00 0.26 H new ATOM 0 HA LYS A 39 -4.919 6.960 -8.631 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -6.728 8.605 -9.129 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -5.578 8.357 -10.429 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -7.188 6.995 -11.664 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -8.323 7.056 -10.330 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -8.591 9.462 -10.566 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -7.280 9.549 -11.726 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -8.592 8.185 -13.329 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -9.897 8.058 -12.167 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -10.320 9.808 -13.771 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -10.142 10.475 -12.219 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -8.878 10.598 -13.346 1.00 3.29 H new ATOM 568 N ASP A 40 -7.208 4.900 -8.170 1.00 0.25 N ATOM 569 CA ASP A 40 -8.058 4.315 -7.138 1.00 0.26 C ATOM 570 C ASP A 40 -7.287 3.277 -6.338 1.00 0.19 C ATOM 571 O ASP A 40 -7.483 3.137 -5.130 1.00 0.21 O ATOM 572 CB ASP A 40 -9.308 3.670 -7.736 1.00 0.33 C ATOM 573 CG ASP A 40 -10.234 4.665 -8.399 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.955 5.382 -7.677 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.233 4.752 -9.644 1.00 1.47 O ATOM 0 H ASP A 40 -6.966 4.269 -8.934 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.371 5.125 -6.479 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.007 2.920 -8.468 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.851 3.147 -6.949 1.00 0.33 H new ATOM 579 N TRP A 41 -6.396 2.567 -7.011 1.00 0.15 N ATOM 580 CA TRP A 41 -5.664 1.473 -6.391 1.00 0.13 C ATOM 581 C TRP A 41 -4.166 1.643 -6.581 1.00 0.12 C ATOM 582 O TRP A 41 -3.695 1.858 -7.696 1.00 0.15 O ATOM 583 CB TRP A 41 -6.112 0.130 -6.974 1.00 0.16 C ATOM 584 CG TRP A 41 -7.542 -0.200 -6.683 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.626 0.123 -7.446 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.046 -0.911 -5.547 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.773 -0.350 -6.855 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.444 -0.983 -5.688 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.453 -1.495 -4.424 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.255 -1.614 -4.752 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.259 -2.119 -3.494 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.647 -2.175 -3.664 1.00 0.26 C ATOM 0 H TRP A 41 -6.161 2.729 -7.990 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.882 1.488 -5.323 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -5.963 0.144 -8.054 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.477 -0.660 -6.575 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.588 0.670 -8.377 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.717 -0.246 -7.227 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.382 -1.458 -4.287 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.326 -1.659 -4.880 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -7.812 -2.571 -2.621 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.251 -2.672 -2.919 1.00 0.26 H new ATOM 602 N TRP A 42 -3.426 1.551 -5.489 1.00 0.10 N ATOM 603 CA TRP A 42 -1.979 1.665 -5.535 1.00 0.11 C ATOM 604 C TRP A 42 -1.330 0.340 -5.156 1.00 0.12 C ATOM 605 O TRP A 42 -1.722 -0.301 -4.178 1.00 0.17 O ATOM 606 CB TRP A 42 -1.492 2.801 -4.621 1.00 0.12 C ATOM 607 CG TRP A 42 -1.655 4.163 -5.235 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.270 4.452 -6.413 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.190 5.416 -4.713 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.209 5.797 -6.666 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.554 6.412 -5.638 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.503 5.795 -3.564 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.252 7.758 -5.445 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.205 7.133 -3.372 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.578 8.097 -4.309 1.00 0.26 C ATOM 0 H TRP A 42 -3.806 1.397 -4.555 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.683 1.909 -6.555 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.043 2.764 -3.681 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.441 2.641 -4.381 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.740 3.724 -7.058 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.591 6.263 -7.489 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.207 5.057 -2.833 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.541 8.506 -6.169 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.325 7.436 -2.481 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.328 9.132 -4.131 1.00 0.26 H new ATOM 625 N LYS A 43 -0.359 -0.082 -5.953 1.00 0.14 N ATOM 626 CA LYS A 43 0.350 -1.325 -5.704 1.00 0.17 C ATOM 627 C LYS A 43 1.467 -1.065 -4.704 1.00 0.13 C ATOM 628 O LYS A 43 2.298 -0.191 -4.928 1.00 0.16 O ATOM 629 CB LYS A 43 0.926 -1.869 -7.015 1.00 0.27 C ATOM 630 CG LYS A 43 1.367 -3.324 -6.943 1.00 0.29 C ATOM 631 CD LYS A 43 1.996 -3.772 -8.252 1.00 0.47 C ATOM 632 CE LYS A 43 2.298 -5.265 -8.269 1.00 0.94 C ATOM 633 NZ LYS A 43 3.155 -5.685 -7.133 1.00 1.75 N ATOM 0 H LYS A 43 -0.044 0.423 -6.782 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.337 -2.066 -5.295 1.00 0.17 H new ATOM 0 HB2 LYS A 43 0.176 -1.766 -7.799 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.779 -1.256 -7.307 1.00 0.27 H new ATOM 0 HG2 LYS A 43 2.083 -3.450 -6.130 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.509 -3.956 -6.713 1.00 0.29 H new ATOM 0 HD2 LYS A 43 1.325 -3.530 -9.076 1.00 0.47 H new ATOM 0 HD3 LYS A 43 2.918 -3.215 -8.418 1.00 0.47 H new ATOM 0 HE2 LYS A 43 1.362 -5.822 -8.239 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.791 -5.522 -9.206 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 3.373 -6.698 -7.219 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 4.040 -5.138 -7.145 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 2.654 -5.513 -6.238 1.00 1.75 H new ATOM 643 N VAL A 44 1.474 -1.802 -3.605 1.00 0.13 N ATOM 644 CA VAL A 44 2.449 -1.593 -2.540 1.00 0.12 C ATOM 645 C VAL A 44 2.921 -2.919 -1.952 1.00 0.12 C ATOM 646 O VAL A 44 2.337 -3.969 -2.223 1.00 0.16 O ATOM 647 CB VAL A 44 1.865 -0.736 -1.395 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.628 0.697 -1.840 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.574 -1.356 -0.877 1.00 0.17 C ATOM 0 H VAL A 44 0.811 -2.556 -3.424 1.00 0.13 H new ATOM 0 HA VAL A 44 3.291 -1.070 -2.993 1.00 0.12 H new ATOM 0 HB VAL A 44 2.595 -0.714 -0.586 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.217 1.272 -1.010 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.572 1.141 -2.157 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.925 0.708 -2.673 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.173 -0.742 -0.071 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.154 -1.411 -1.687 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.777 -2.359 -0.502 1.00 0.17 H new ATOM 659 N GLU A 45 3.978 -2.860 -1.152 1.00 0.16 N ATOM 660 CA GLU A 45 4.469 -4.034 -0.439 1.00 0.24 C ATOM 661 C GLU A 45 4.369 -3.836 1.069 1.00 0.25 C ATOM 662 O GLU A 45 4.744 -2.783 1.592 1.00 0.27 O ATOM 663 CB GLU A 45 5.929 -4.333 -0.793 1.00 0.39 C ATOM 664 CG GLU A 45 6.456 -5.574 -0.085 1.00 0.58 C ATOM 665 CD GLU A 45 7.963 -5.680 -0.103 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.623 -4.892 0.609 1.00 1.06 O ATOM 667 OE2 GLU A 45 8.492 -6.573 -0.794 1.00 0.94 O ATOM 0 H GLU A 45 4.514 -2.009 -0.980 1.00 0.16 H new ATOM 0 HA GLU A 45 3.844 -4.873 -0.745 1.00 0.24 H new ATOM 0 HB2 GLU A 45 6.018 -4.468 -1.871 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.547 -3.476 -0.526 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.112 -5.567 0.949 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.031 -6.460 -0.556 1.00 0.58 H new ATOM 672 N VAL A 46 3.857 -4.850 1.753 1.00 0.29 N ATOM 673 CA VAL A 46 3.870 -4.888 3.210 1.00 0.36 C ATOM 674 C VAL A 46 4.595 -6.128 3.683 1.00 0.47 C ATOM 675 O VAL A 46 4.190 -7.230 3.332 1.00 0.62 O ATOM 676 CB VAL A 46 2.462 -4.918 3.836 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.225 -3.682 4.683 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.385 -5.086 2.775 1.00 0.40 C ATOM 0 H VAL A 46 3.424 -5.664 1.318 1.00 0.29 H new ATOM 0 HA VAL A 46 4.369 -3.972 3.526 1.00 0.36 H new ATOM 0 HB VAL A 46 2.403 -5.787 4.491 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.225 -3.723 5.115 1.00 0.42 H new ATOM 0 HG12 VAL A 46 2.965 -3.641 5.482 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.314 -2.792 4.061 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.405 -5.103 3.251 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.433 -4.254 2.073 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.545 -6.022 2.240 1.00 0.40 H new ATOM 688 N ASN A 47 5.667 -5.916 4.451 1.00 0.64 N ATOM 689 CA ASN A 47 6.447 -6.958 5.151 1.00 0.80 C ATOM 690 C ASN A 47 7.063 -8.003 4.221 1.00 0.79 C ATOM 691 O ASN A 47 8.278 -8.205 4.219 1.00 1.08 O ATOM 692 CB ASN A 47 5.650 -7.639 6.295 1.00 0.94 C ATOM 693 CG ASN A 47 4.355 -8.336 5.895 1.00 1.34 C ATOM 694 OD1 ASN A 47 4.362 -9.494 5.480 1.00 2.23 O ATOM 695 ND2 ASN A 47 3.227 -7.650 6.060 1.00 1.20 N ATOM 0 H ASN A 47 6.036 -4.979 4.613 1.00 0.64 H new ATOM 0 HA ASN A 47 7.278 -6.414 5.600 1.00 0.80 H new ATOM 0 HB2 ASN A 47 6.299 -8.372 6.774 1.00 0.94 H new ATOM 0 HB3 ASN A 47 5.414 -6.883 7.044 1.00 0.94 H new ATOM 0 HD21 ASN A 47 2.330 -8.083 5.840 1.00 1.20 H new ATOM 0 HD22 ASN A 47 3.259 -6.691 6.406 1.00 1.20 H new ATOM 701 N ASP A 48 6.231 -8.661 3.454 1.00 0.75 N ATOM 702 CA ASP A 48 6.680 -9.719 2.546 1.00 0.75 C ATOM 703 C ASP A 48 5.727 -9.876 1.364 1.00 0.61 C ATOM 704 O ASP A 48 5.961 -10.685 0.468 1.00 0.73 O ATOM 705 CB ASP A 48 6.783 -11.054 3.298 1.00 0.89 C ATOM 706 CG ASP A 48 7.460 -12.143 2.486 1.00 1.66 C ATOM 707 OD1 ASP A 48 8.596 -11.917 2.014 1.00 2.20 O ATOM 708 OD2 ASP A 48 6.848 -13.217 2.283 1.00 2.11 O ATOM 0 H ASP A 48 5.226 -8.490 3.431 1.00 0.75 H new ATOM 0 HA ASP A 48 7.661 -9.435 2.165 1.00 0.75 H new ATOM 0 HB2 ASP A 48 7.338 -10.901 4.224 1.00 0.89 H new ATOM 0 HB3 ASP A 48 5.783 -11.385 3.577 1.00 0.89 H new ATOM 712 N ARG A 49 4.665 -9.087 1.342 1.00 0.47 N ATOM 713 CA ARG A 49 3.599 -9.285 0.367 1.00 0.43 C ATOM 714 C ARG A 49 3.393 -8.037 -0.476 1.00 0.32 C ATOM 715 O ARG A 49 3.203 -6.945 0.054 1.00 0.35 O ATOM 716 CB ARG A 49 2.285 -9.638 1.080 1.00 0.55 C ATOM 717 CG ARG A 49 2.416 -10.696 2.173 1.00 0.70 C ATOM 718 CD ARG A 49 2.497 -12.112 1.621 1.00 0.82 C ATOM 719 NE ARG A 49 2.778 -13.081 2.676 1.00 1.03 N ATOM 720 CZ ARG A 49 1.929 -14.034 3.063 1.00 1.69 C ATOM 721 NH1 ARG A 49 0.721 -14.126 2.513 1.00 2.15 N ATOM 722 NH2 ARG A 49 2.294 -14.893 4.005 1.00 2.06 N ATOM 0 H ARG A 49 4.516 -8.308 1.983 1.00 0.47 H new ATOM 0 HA ARG A 49 3.893 -10.107 -0.286 1.00 0.43 H new ATOM 0 HB2 ARG A 49 1.871 -8.731 1.520 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.568 -9.989 0.338 1.00 0.55 H new ATOM 0 HG2 ARG A 49 3.308 -10.491 2.765 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.562 -10.623 2.847 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.557 -12.367 1.132 1.00 0.82 H new ATOM 0 HD3 ARG A 49 3.277 -12.164 0.861 1.00 0.82 H new ATOM 0 HE ARG A 49 3.681 -13.026 3.147 1.00 1.03 H new ATOM 0 HH11 ARG A 49 0.438 -13.465 1.790 1.00 2.15 H new ATOM 0 HH12 ARG A 49 0.078 -14.858 2.815 1.00 2.15 H new ATOM 0 HH21 ARG A 49 3.219 -14.822 4.429 1.00 2.06 H new ATOM 0 HH22 ARG A 49 1.650 -15.624 4.306 1.00 2.06 H new ATOM 733 N GLN A 50 3.425 -8.212 -1.789 1.00 0.29 N ATOM 734 CA GLN A 50 3.158 -7.118 -2.716 1.00 0.25 C ATOM 735 C GLN A 50 1.747 -7.257 -3.272 1.00 0.23 C ATOM 736 O GLN A 50 1.392 -8.298 -3.825 1.00 0.38 O ATOM 737 CB GLN A 50 4.170 -7.110 -3.867 1.00 0.36 C ATOM 738 CG GLN A 50 5.601 -6.817 -3.444 1.00 0.44 C ATOM 739 CD GLN A 50 6.552 -6.727 -4.626 1.00 0.65 C ATOM 740 OE1 GLN A 50 6.828 -5.649 -5.138 1.00 1.43 O ATOM 741 NE2 GLN A 50 7.001 -7.855 -5.112 1.00 1.40 N ATOM 0 H GLN A 50 3.634 -9.103 -2.239 1.00 0.29 H new ATOM 0 HA GLN A 50 3.252 -6.176 -2.175 1.00 0.25 H new ATOM 0 HB2 GLN A 50 4.143 -8.079 -4.365 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.861 -6.365 -4.601 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.627 -5.879 -2.889 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.943 -7.599 -2.766 1.00 0.44 H new ATOM 0 HE21 GLN A 50 6.754 -8.737 -4.664 1.00 1.40 H new ATOM 0 HE22 GLN A 50 7.598 -7.852 -5.939 1.00 1.40 H new ATOM 748 N GLY A 51 0.947 -6.213 -3.126 1.00 0.15 N ATOM 749 CA GLY A 51 -0.430 -6.269 -3.572 1.00 0.17 C ATOM 750 C GLY A 51 -0.999 -4.892 -3.828 1.00 0.18 C ATOM 751 O GLY A 51 -0.253 -3.917 -3.906 1.00 0.30 O ATOM 0 H GLY A 51 1.226 -5.326 -2.706 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.492 -6.862 -4.484 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.034 -6.777 -2.820 1.00 0.17 H new ATOM 755 N PHE A 52 -2.308 -4.811 -3.970 1.00 0.12 N ATOM 756 CA PHE A 52 -2.981 -3.545 -4.213 1.00 0.12 C ATOM 757 C PHE A 52 -3.738 -3.074 -2.983 1.00 0.12 C ATOM 758 O PHE A 52 -4.267 -3.881 -2.215 1.00 0.11 O ATOM 759 CB PHE A 52 -3.949 -3.675 -5.388 1.00 0.12 C ATOM 760 CG PHE A 52 -3.273 -3.713 -6.725 1.00 0.12 C ATOM 761 CD1 PHE A 52 -3.004 -2.542 -7.415 1.00 0.13 C ATOM 762 CD2 PHE A 52 -2.910 -4.922 -7.293 1.00 0.16 C ATOM 763 CE1 PHE A 52 -2.384 -2.576 -8.648 1.00 0.14 C ATOM 764 CE2 PHE A 52 -2.288 -4.963 -8.526 1.00 0.17 C ATOM 765 CZ PHE A 52 -2.017 -3.775 -9.201 1.00 0.15 C ATOM 0 H PHE A 52 -2.934 -5.615 -3.921 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.216 -2.806 -4.451 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.538 -4.583 -5.263 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.646 -2.837 -5.367 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.282 -1.592 -6.983 1.00 0.13 H new ATOM 0 HD2 PHE A 52 -3.115 -5.843 -6.767 1.00 0.16 H new ATOM 0 HE1 PHE A 52 -2.188 -1.656 -9.178 1.00 0.14 H new ATOM 0 HE2 PHE A 52 -2.013 -5.911 -8.964 1.00 0.17 H new ATOM 0 HZ PHE A 52 -1.518 -3.799 -10.159 1.00 0.15 H new ATOM 774 N VAL A 53 -3.765 -1.763 -2.794 1.00 0.13 N ATOM 775 CA VAL A 53 -4.539 -1.143 -1.732 1.00 0.15 C ATOM 776 C VAL A 53 -5.218 0.117 -2.259 1.00 0.14 C ATOM 777 O VAL A 53 -4.828 0.644 -3.303 1.00 0.13 O ATOM 778 CB VAL A 53 -3.659 -0.771 -0.519 1.00 0.16 C ATOM 779 CG1 VAL A 53 -2.989 -2.007 0.058 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.623 0.276 -0.903 1.00 0.16 C ATOM 0 H VAL A 53 -3.250 -1.100 -3.374 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.283 -1.868 -1.403 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.303 -0.343 0.249 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.374 -1.722 0.912 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -3.751 -2.717 0.380 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.361 -2.470 -0.704 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.015 0.522 -0.033 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -1.983 -0.118 -1.693 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.128 1.174 -1.259 1.00 0.16 H new ATOM 790 N PRO A 54 -6.256 0.599 -1.565 1.00 0.15 N ATOM 791 CA PRO A 54 -6.933 1.847 -1.922 1.00 0.13 C ATOM 792 C PRO A 54 -6.008 3.050 -1.808 1.00 0.12 C ATOM 793 O PRO A 54 -5.410 3.282 -0.757 1.00 0.12 O ATOM 794 CB PRO A 54 -8.053 1.964 -0.885 1.00 0.14 C ATOM 795 CG PRO A 54 -8.222 0.590 -0.341 1.00 0.18 C ATOM 796 CD PRO A 54 -6.862 -0.035 -0.390 1.00 0.19 C ATOM 0 HA PRO A 54 -7.284 1.832 -2.954 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.789 2.670 -0.098 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -8.976 2.324 -1.340 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.604 0.617 0.680 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -8.937 0.019 -0.934 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.292 0.165 0.517 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -6.918 -1.118 -0.498 1.00 0.19 H new ATOM 801 N ALA A 55 -5.905 3.818 -2.882 1.00 0.13 N ATOM 802 CA ALA A 55 -5.081 5.022 -2.891 1.00 0.13 C ATOM 803 C ALA A 55 -5.616 6.046 -1.891 1.00 0.14 C ATOM 804 O ALA A 55 -4.867 6.872 -1.370 1.00 0.18 O ATOM 805 CB ALA A 55 -5.045 5.626 -4.282 1.00 0.15 C ATOM 0 H ALA A 55 -6.383 3.630 -3.763 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.068 4.746 -2.599 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.427 6.524 -4.273 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.626 4.903 -4.982 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.057 5.886 -4.592 1.00 0.15 H new ATOM 811 N ALA A 56 -6.918 5.974 -1.619 1.00 0.12 N ATOM 812 CA ALA A 56 -7.568 6.904 -0.698 1.00 0.13 C ATOM 813 C ALA A 56 -7.248 6.568 0.757 1.00 0.13 C ATOM 814 O ALA A 56 -7.616 7.305 1.672 1.00 0.20 O ATOM 815 CB ALA A 56 -9.076 6.892 -0.917 1.00 0.16 C ATOM 0 H ALA A 56 -7.545 5.279 -2.025 1.00 0.12 H new ATOM 0 HA ALA A 56 -7.181 7.902 -0.904 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.550 7.589 -0.225 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.297 7.191 -1.942 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.461 5.888 -0.741 1.00 0.16 H new ATOM 821 N TYR A 57 -6.555 5.457 0.966 1.00 0.10 N ATOM 822 CA TYR A 57 -6.215 5.007 2.316 1.00 0.10 C ATOM 823 C TYR A 57 -4.753 5.291 2.625 1.00 0.12 C ATOM 824 O TYR A 57 -4.271 5.010 3.722 1.00 0.15 O ATOM 825 CB TYR A 57 -6.474 3.506 2.478 1.00 0.10 C ATOM 826 CG TYR A 57 -7.922 3.130 2.708 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.911 3.582 1.844 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.303 2.353 3.793 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.238 3.265 2.051 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.628 2.034 4.012 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.568 2.386 3.123 1.00 0.17 C ATOM 832 OH TYR A 57 -11.919 2.184 3.362 1.00 0.22 O ATOM 0 H TYR A 57 -6.216 4.849 0.221 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.849 5.557 3.011 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.118 2.992 1.585 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.881 3.138 3.315 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.637 4.192 0.996 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.550 1.992 4.478 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -11.009 3.674 1.415 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.910 1.497 4.906 1.00 0.15 H new ATOM 0 HH TYR A 57 -12.029 1.566 4.115 1.00 0.22 H new ATOM 841 N VAL A 58 -4.063 5.862 1.658 1.00 0.15 N ATOM 842 CA VAL A 58 -2.629 6.033 1.756 1.00 0.17 C ATOM 843 C VAL A 58 -2.233 7.474 1.435 1.00 0.23 C ATOM 844 O VAL A 58 -2.942 8.172 0.707 1.00 0.30 O ATOM 845 CB VAL A 58 -1.923 5.028 0.813 1.00 0.19 C ATOM 846 CG1 VAL A 58 -1.061 5.721 -0.227 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.106 4.022 1.606 1.00 0.19 C ATOM 0 H VAL A 58 -4.474 6.216 0.794 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.311 5.830 2.779 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.706 4.493 0.275 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.587 4.974 -0.864 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.683 6.376 -0.837 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.293 6.312 0.272 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.620 3.327 0.921 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.349 4.547 2.188 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.762 3.469 2.278 1.00 0.19 H new ATOM 857 N LYS A 59 -1.122 7.923 2.008 1.00 0.23 N ATOM 858 CA LYS A 59 -0.611 9.266 1.757 1.00 0.29 C ATOM 859 C LYS A 59 0.893 9.212 1.530 1.00 0.22 C ATOM 860 O LYS A 59 1.595 8.463 2.211 1.00 0.19 O ATOM 861 CB LYS A 59 -0.916 10.185 2.950 1.00 0.40 C ATOM 862 CG LYS A 59 -0.528 11.643 2.737 1.00 0.59 C ATOM 863 CD LYS A 59 -0.513 12.416 4.049 1.00 0.75 C ATOM 864 CE LYS A 59 0.660 12.002 4.925 1.00 0.83 C ATOM 865 NZ LYS A 59 0.684 12.730 6.221 1.00 1.14 N ATOM 0 H LYS A 59 -0.555 7.373 2.653 1.00 0.23 H new ATOM 0 HA LYS A 59 -1.100 9.664 0.868 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.983 10.134 3.169 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.392 9.807 3.828 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.457 11.694 2.273 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -1.230 12.110 2.047 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.455 13.485 3.843 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.447 12.245 4.584 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.608 10.930 5.115 1.00 0.83 H new ATOM 0 HE3 LYS A 59 1.592 12.186 4.391 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 1.501 12.414 6.782 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.761 13.752 6.044 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 -0.193 12.535 6.745 1.00 1.14 H new ATOM 875 N LYS A 60 1.379 9.988 0.570 1.00 0.29 N ATOM 876 CA LYS A 60 2.811 10.087 0.313 1.00 0.28 C ATOM 877 C LYS A 60 3.531 10.620 1.545 1.00 0.28 C ATOM 878 O LYS A 60 3.129 11.638 2.111 1.00 0.32 O ATOM 879 CB LYS A 60 3.079 11.019 -0.873 1.00 0.35 C ATOM 880 CG LYS A 60 2.439 10.563 -2.173 1.00 0.65 C ATOM 881 CD LYS A 60 3.103 9.308 -2.713 1.00 0.52 C ATOM 882 CE LYS A 60 3.924 9.604 -3.968 1.00 1.02 C ATOM 883 NZ LYS A 60 5.136 10.406 -3.668 1.00 1.62 N ATOM 0 H LYS A 60 0.801 10.560 -0.046 1.00 0.29 H new ATOM 0 HA LYS A 60 3.185 9.091 0.077 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.712 12.016 -0.629 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.156 11.103 -1.020 1.00 0.35 H new ATOM 0 HG2 LYS A 60 1.378 10.373 -2.010 1.00 0.65 H new ATOM 0 HG3 LYS A 60 2.510 11.360 -2.913 1.00 0.65 H new ATOM 0 HD2 LYS A 60 3.749 8.879 -1.947 1.00 0.52 H new ATOM 0 HD3 LYS A 60 2.342 8.562 -2.942 1.00 0.52 H new ATOM 0 HE2 LYS A 60 4.218 8.665 -4.437 1.00 1.02 H new ATOM 0 HE3 LYS A 60 3.305 10.140 -4.687 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 5.921 10.089 -4.272 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 4.942 11.411 -3.852 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 5.396 10.281 -2.669 1.00 1.62 H new ATOM 893 N LEU A 61 4.578 9.930 1.967 1.00 0.32 N ATOM 894 CA LEU A 61 5.383 10.394 3.087 1.00 0.41 C ATOM 895 C LEU A 61 6.269 11.545 2.642 1.00 0.65 C ATOM 896 O LEU A 61 6.631 12.411 3.439 1.00 0.95 O ATOM 897 CB LEU A 61 6.240 9.260 3.658 1.00 0.39 C ATOM 898 CG LEU A 61 5.472 8.117 4.330 1.00 0.37 C ATOM 899 CD1 LEU A 61 6.410 6.965 4.640 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.794 8.590 5.608 1.00 0.46 C ATOM 0 H LEU A 61 4.890 9.051 1.554 1.00 0.32 H new ATOM 0 HA LEU A 61 4.711 10.738 3.873 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.842 8.843 2.851 1.00 0.39 H new ATOM 0 HB3 LEU A 61 6.932 9.684 4.385 1.00 0.39 H new ATOM 0 HG LEU A 61 4.702 7.777 3.638 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.852 6.160 5.117 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.855 6.599 3.715 1.00 0.50 H new ATOM 0 HD13 LEU A 61 7.198 7.308 5.311 1.00 0.50 H new ATOM 0 HD21 LEU A 61 4.256 7.759 6.064 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.547 8.960 6.304 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.092 9.390 5.373 1.00 0.46 H new ATOM 911 N ASP A 62 6.606 11.548 1.361 1.00 0.65 N ATOM 912 CA ASP A 62 7.390 12.620 0.775 1.00 0.91 C ATOM 913 C ASP A 62 6.506 13.839 0.515 1.00 1.30 C ATOM 914 O ASP A 62 5.513 13.722 -0.232 1.00 1.77 O ATOM 915 CB ASP A 62 8.084 12.149 -0.513 1.00 1.59 C ATOM 916 CG ASP A 62 7.120 11.671 -1.584 1.00 2.26 C ATOM 917 OD1 ASP A 62 6.410 10.667 -1.345 1.00 2.89 O ATOM 918 OD2 ASP A 62 7.035 12.312 -2.654 1.00 2.71 O ATOM 919 OXT ASP A 62 6.802 14.915 1.077 1.00 2.09 O ATOM 0 H ASP A 62 6.345 10.812 0.704 1.00 0.65 H new ATOM 0 HA ASP A 62 8.169 12.909 1.481 1.00 0.91 H new ATOM 0 HB2 ASP A 62 8.682 12.968 -0.914 1.00 1.59 H new ATOM 0 HB3 ASP A 62 8.773 11.340 -0.269 1.00 1.59 H new