USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 408 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 49 THR OG1 : rot 180:sc= -0.339 USER MOD Set 1.2: A 51 THR OG1 : rot 45:sc= 0.473 USER MOD Set 2.1: A 3 TYR OH : rot 150:sc= -0.588 USER MOD Set 2.2: A 50 LYS NZ :NH3+ 169:sc= -3.35! (180deg=-3.71!) USER MOD Single : A 2 THR OG1 : rot -96:sc= 1.04 USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= -0.0101 (180deg=-0.186) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 10 LYS NZ :NH3+ 171:sc= -0.265 (180deg=-0.436) USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00968 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.316 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -82:sc= -1.7! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0993 K(o=-0.099,f=-1.8!) USER MOD Single : A 37 ASN : amide:sc= -2.34! C(o=-2.3!,f=-2.8!) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.44 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0195 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 -10.006 -3.037 6.479 1.00 0.23 N ATOM 21 CA THR A 2 -8.647 -2.486 6.744 1.00 0.19 C ATOM 22 C THR A 2 -7.665 -3.031 5.706 1.00 0.15 C ATOM 23 O THR A 2 -7.602 -4.219 5.462 1.00 0.20 O ATOM 24 CB THR A 2 -8.191 -2.911 8.141 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.173 -2.530 9.095 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.863 -2.228 8.472 1.00 0.23 C ATOM 0 HA THR A 2 -8.678 -1.398 6.683 1.00 0.19 H new ATOM 0 HB THR A 2 -8.059 -3.993 8.169 1.00 0.20 H new ATOM 0 HG1 THR A 2 -8.923 -1.672 9.497 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.537 -2.530 9.467 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.111 -2.521 7.739 1.00 0.23 H new ATOM 0 HG23 THR A 2 -6.994 -1.146 8.446 1.00 0.23 H new ATOM 34 N TYR A 3 -6.886 -2.167 5.107 1.00 0.10 N ATOM 35 CA TYR A 3 -5.879 -2.611 4.091 1.00 0.08 C ATOM 36 C TYR A 3 -4.489 -2.367 4.671 1.00 0.09 C ATOM 37 O TYR A 3 -4.288 -1.435 5.426 1.00 0.18 O ATOM 38 CB TYR A 3 -6.051 -1.801 2.803 1.00 0.08 C ATOM 39 CG TYR A 3 -7.367 -2.163 2.158 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.428 -3.215 1.237 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.527 -1.451 2.484 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.647 -3.555 0.640 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.748 -1.790 1.886 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.808 -2.842 0.964 1.00 0.15 C ATOM 45 OH TYR A 3 -11.010 -3.176 0.375 1.00 0.19 O ATOM 0 H TYR A 3 -6.904 -1.162 5.279 1.00 0.10 H new ATOM 0 HA TYR A 3 -6.014 -3.667 3.858 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.023 -0.734 3.024 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.228 -2.006 2.118 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.533 -3.765 0.987 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.481 -0.640 3.196 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.693 -4.367 -0.070 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.643 -1.240 2.136 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.744 -2.970 0.990 1.00 0.19 H new ATOM 55 N LYS A 4 -3.528 -3.199 4.349 1.00 0.10 N ATOM 56 CA LYS A 4 -2.147 -3.033 4.902 1.00 0.10 C ATOM 57 C LYS A 4 -1.170 -2.730 3.766 1.00 0.10 C ATOM 58 O LYS A 4 -1.277 -3.274 2.684 1.00 0.11 O ATOM 59 CB LYS A 4 -1.733 -4.336 5.588 1.00 0.12 C ATOM 60 CG LYS A 4 -0.359 -4.168 6.238 1.00 0.23 C ATOM 61 CD LYS A 4 0.038 -5.478 6.920 1.00 0.45 C ATOM 62 CE LYS A 4 1.359 -5.286 7.665 1.00 1.22 C ATOM 63 NZ LYS A 4 1.124 -4.453 8.879 1.00 1.98 N ATOM 0 H LYS A 4 -3.643 -3.994 3.720 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.133 -2.210 5.617 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.471 -4.610 6.342 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.704 -5.147 4.860 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.382 -3.897 5.486 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.385 -3.358 6.967 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.742 -5.789 7.615 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.139 -6.270 6.178 1.00 0.45 H new ATOM 0 HE2 LYS A 4 1.774 -6.253 7.948 1.00 1.22 H new ATOM 0 HE3 LYS A 4 2.089 -4.804 7.015 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 1.936 -4.542 9.523 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 1.010 -3.458 8.600 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 0.262 -4.778 9.361 1.00 1.98 H new ATOM 77 N LEU A 5 -0.211 -1.871 4.014 1.00 0.11 N ATOM 78 CA LEU A 5 0.801 -1.520 2.969 1.00 0.11 C ATOM 79 C LEU A 5 2.199 -1.830 3.504 1.00 0.11 C ATOM 80 O LEU A 5 2.580 -1.379 4.566 1.00 0.12 O ATOM 81 CB LEU A 5 0.696 -0.021 2.639 1.00 0.11 C ATOM 82 CG LEU A 5 1.877 0.429 1.757 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.902 -0.387 0.459 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.715 1.914 1.420 1.00 0.13 C ATOM 0 H LEU A 5 -0.085 -1.393 4.906 1.00 0.11 H new ATOM 0 HA LEU A 5 0.617 -2.102 2.066 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.244 0.178 2.125 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.684 0.559 3.562 1.00 0.11 H new ATOM 0 HG LEU A 5 2.811 0.270 2.296 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.740 -0.063 -0.159 1.00 0.13 H new ATOM 0 HD12 LEU A 5 2.014 -1.445 0.696 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.970 -0.234 -0.085 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.548 2.238 0.796 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.779 2.065 0.883 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.703 2.497 2.341 1.00 0.13 H new ATOM 96 N ILE A 6 2.976 -2.570 2.757 1.00 0.11 N ATOM 97 CA ILE A 6 4.371 -2.889 3.187 1.00 0.13 C ATOM 98 C ILE A 6 5.319 -2.069 2.321 1.00 0.10 C ATOM 99 O ILE A 6 5.269 -2.127 1.107 1.00 0.10 O ATOM 100 CB ILE A 6 4.648 -4.380 2.988 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.703 -5.193 3.876 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.098 -4.688 3.367 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.796 -6.674 3.506 1.00 0.33 C ATOM 0 H ILE A 6 2.702 -2.971 1.860 1.00 0.11 H new ATOM 0 HA ILE A 6 4.510 -2.650 4.241 1.00 0.13 H new ATOM 0 HB ILE A 6 4.485 -4.644 1.943 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.964 -5.053 4.925 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.679 -4.841 3.752 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.293 -5.751 3.225 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.770 -4.108 2.735 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.265 -4.425 4.412 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.122 -7.250 4.140 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.514 -6.806 2.462 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.818 -7.022 3.653 1.00 0.33 H new ATOM 115 N LEU A 7 6.172 -1.285 2.929 1.00 0.11 N ATOM 116 CA LEU A 7 7.113 -0.437 2.139 1.00 0.12 C ATOM 117 C LEU A 7 8.499 -1.074 2.114 1.00 0.11 C ATOM 118 O LEU A 7 9.166 -1.163 3.126 1.00 0.14 O ATOM 119 CB LEU A 7 7.226 0.939 2.809 1.00 0.16 C ATOM 120 CG LEU A 7 5.882 1.683 2.744 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.863 2.796 3.795 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.686 2.312 1.357 1.00 0.25 C ATOM 0 H LEU A 7 6.257 -1.196 3.942 1.00 0.11 H new ATOM 0 HA LEU A 7 6.736 -0.342 1.121 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.532 0.820 3.848 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.999 1.528 2.315 1.00 0.16 H new ATOM 0 HG LEU A 7 5.080 0.970 2.935 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.910 3.324 3.749 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.990 2.362 4.787 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.675 3.496 3.598 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.730 2.835 1.326 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.493 3.018 1.160 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.696 1.530 0.598 1.00 0.25 H new ATOM 134 N ASN A 8 8.953 -1.485 0.958 1.00 0.10 N ATOM 135 CA ASN A 8 10.316 -2.082 0.831 1.00 0.11 C ATOM 136 C ASN A 8 11.123 -1.165 -0.085 1.00 0.12 C ATOM 137 O ASN A 8 11.483 -1.528 -1.186 1.00 0.14 O ATOM 138 CB ASN A 8 10.214 -3.474 0.202 1.00 0.12 C ATOM 139 CG ASN A 8 9.361 -4.379 1.096 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.539 -4.406 2.298 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.444 -5.132 0.555 1.00 0.17 N ATOM 0 H ASN A 8 8.429 -1.431 0.084 1.00 0.10 H new ATOM 0 HA ASN A 8 10.791 -2.178 1.807 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.770 -3.404 -0.791 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.209 -3.902 0.077 1.00 0.12 H new ATOM 0 HD21 ASN A 8 7.876 -5.744 1.141 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.295 -5.109 -0.454 1.00 0.17 H new ATOM 148 N GLY A 9 11.414 0.023 0.369 1.00 0.14 N ATOM 149 CA GLY A 9 12.204 0.972 -0.464 1.00 0.18 C ATOM 150 C GLY A 9 13.685 0.622 -0.374 1.00 0.20 C ATOM 151 O GLY A 9 14.092 -0.203 0.419 1.00 0.24 O ATOM 0 H GLY A 9 11.137 0.378 1.284 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.871 0.925 -1.501 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.040 1.994 -0.123 1.00 0.18 H new ATOM 155 N LYS A 10 14.502 1.262 -1.162 1.00 0.24 N ATOM 156 CA LYS A 10 15.961 0.989 -1.099 1.00 0.30 C ATOM 157 C LYS A 10 16.480 1.453 0.264 1.00 0.34 C ATOM 158 O LYS A 10 17.320 0.821 0.873 1.00 0.52 O ATOM 159 CB LYS A 10 16.667 1.760 -2.216 1.00 0.38 C ATOM 160 CG LYS A 10 16.245 1.187 -3.571 1.00 1.13 C ATOM 161 CD LYS A 10 16.945 1.952 -4.695 1.00 1.51 C ATOM 162 CE LYS A 10 16.522 1.376 -6.048 1.00 2.19 C ATOM 163 NZ LYS A 10 15.100 1.732 -6.318 1.00 2.71 N ATOM 0 H LYS A 10 14.220 1.963 -1.847 1.00 0.24 H new ATOM 0 HA LYS A 10 16.156 -0.076 -1.226 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.412 2.818 -2.160 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.748 1.686 -2.098 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.500 0.129 -3.625 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.164 1.260 -3.687 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.689 3.010 -4.643 1.00 1.51 H new ATOM 0 HD3 LYS A 10 18.026 1.880 -4.579 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.162 1.768 -6.838 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.643 0.293 -6.048 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.858 1.475 -7.296 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.482 1.215 -5.661 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 14.967 2.755 -6.185 1.00 2.71 H new ATOM 177 N THR A 11 15.976 2.569 0.734 1.00 0.41 N ATOM 178 CA THR A 11 16.419 3.117 2.058 1.00 0.53 C ATOM 179 C THR A 11 15.208 3.295 2.979 1.00 0.44 C ATOM 180 O THR A 11 15.348 3.417 4.179 1.00 0.49 O ATOM 181 CB THR A 11 17.086 4.477 1.839 1.00 0.71 C ATOM 182 OG1 THR A 11 17.032 5.228 3.045 1.00 0.78 O ATOM 183 CG2 THR A 11 16.350 5.233 0.732 1.00 0.92 C ATOM 0 H THR A 11 15.271 3.129 0.254 1.00 0.41 H new ATOM 0 HA THR A 11 17.123 2.424 2.518 1.00 0.53 H new ATOM 0 HB THR A 11 18.126 4.331 1.548 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.460 6.099 2.908 1.00 0.78 H new ATOM 0 HG21 THR A 11 16.824 6.202 0.575 1.00 0.92 H new ATOM 0 HG22 THR A 11 16.390 4.656 -0.192 1.00 0.92 H new ATOM 0 HG23 THR A 11 15.310 5.381 1.022 1.00 0.92 H new ATOM 191 N LEU A 12 14.019 3.309 2.431 1.00 0.33 N ATOM 192 CA LEU A 12 12.796 3.475 3.279 1.00 0.30 C ATOM 193 C LEU A 12 12.158 2.109 3.530 1.00 0.30 C ATOM 194 O LEU A 12 11.706 1.454 2.612 1.00 0.60 O ATOM 195 CB LEU A 12 11.793 4.385 2.546 1.00 0.35 C ATOM 196 CG LEU A 12 10.461 4.459 3.315 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.699 4.975 4.740 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.516 5.419 2.582 1.00 0.55 C ATOM 0 H LEU A 12 13.841 3.213 1.431 1.00 0.33 H new ATOM 0 HA LEU A 12 13.070 3.925 4.233 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.213 5.385 2.439 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.617 4.004 1.540 1.00 0.35 H new ATOM 0 HG LEU A 12 10.021 3.463 3.368 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.749 5.023 5.273 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.375 4.299 5.263 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.141 5.970 4.697 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.569 5.478 3.119 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.969 6.409 2.534 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.337 5.053 1.571 1.00 0.55 H new ATOM 210 N LYS A 13 12.094 1.683 4.769 1.00 0.20 N ATOM 211 CA LYS A 13 11.455 0.368 5.091 1.00 0.18 C ATOM 212 C LYS A 13 10.475 0.547 6.246 1.00 0.21 C ATOM 213 O LYS A 13 10.799 1.089 7.284 1.00 0.29 O ATOM 214 CB LYS A 13 12.514 -0.669 5.477 1.00 0.20 C ATOM 215 CG LYS A 13 13.274 -1.109 4.226 1.00 0.28 C ATOM 216 CD LYS A 13 14.306 -2.174 4.603 1.00 0.81 C ATOM 217 CE LYS A 13 15.030 -2.651 3.344 1.00 1.32 C ATOM 218 NZ LYS A 13 15.850 -3.852 3.668 1.00 2.02 N ATOM 0 H LYS A 13 12.459 2.192 5.574 1.00 0.20 H new ATOM 0 HA LYS A 13 10.925 0.013 4.207 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.205 -0.245 6.205 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.041 -1.530 5.950 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.579 -1.507 3.487 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.770 -0.253 3.769 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.023 -1.765 5.315 1.00 0.81 H new ATOM 0 HD3 LYS A 13 13.815 -3.014 5.093 1.00 0.81 H new ATOM 0 HE2 LYS A 13 14.307 -2.891 2.564 1.00 1.32 H new ATOM 0 HE3 LYS A 13 15.667 -1.857 2.955 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.343 -4.177 2.812 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 16.549 -3.608 4.398 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.231 -4.610 4.020 1.00 2.02 H new ATOM 232 N GLY A 14 9.277 0.086 6.063 1.00 0.19 N ATOM 233 CA GLY A 14 8.267 0.222 7.145 1.00 0.24 C ATOM 234 C GLY A 14 6.928 -0.346 6.693 1.00 0.20 C ATOM 235 O GLY A 14 6.801 -0.904 5.621 1.00 0.19 O ATOM 0 H GLY A 14 8.951 -0.378 5.215 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.609 -0.301 8.038 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.152 1.272 7.415 1.00 0.24 H new ATOM 239 N GLU A 15 5.926 -0.204 7.514 1.00 0.19 N ATOM 240 CA GLU A 15 4.579 -0.726 7.158 1.00 0.18 C ATOM 241 C GLU A 15 3.513 0.164 7.800 1.00 0.18 C ATOM 242 O GLU A 15 3.757 0.834 8.783 1.00 0.24 O ATOM 243 CB GLU A 15 4.444 -2.158 7.682 1.00 0.23 C ATOM 244 CG GLU A 15 4.536 -2.153 9.210 1.00 0.43 C ATOM 245 CD GLU A 15 4.625 -3.593 9.720 1.00 0.86 C ATOM 246 OE1 GLU A 15 4.252 -4.487 8.978 1.00 1.68 O ATOM 247 OE2 GLU A 15 5.064 -3.776 10.844 1.00 1.51 O ATOM 0 H GLU A 15 5.984 0.255 8.423 1.00 0.19 H new ATOM 0 HA GLU A 15 4.449 -0.723 6.076 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.492 -2.584 7.366 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.230 -2.786 7.262 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.411 -1.588 9.531 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.663 -1.658 9.636 1.00 0.43 H new ATOM 254 N THR A 16 2.334 0.172 7.249 1.00 0.16 N ATOM 255 CA THR A 16 1.245 1.017 7.820 1.00 0.17 C ATOM 256 C THR A 16 -0.110 0.411 7.458 1.00 0.16 C ATOM 257 O THR A 16 -0.196 -0.511 6.672 1.00 0.25 O ATOM 258 CB THR A 16 1.345 2.439 7.257 1.00 0.18 C ATOM 259 OG1 THR A 16 0.254 3.212 7.737 1.00 0.34 O ATOM 260 CG2 THR A 16 1.308 2.397 5.730 1.00 0.30 C ATOM 0 H THR A 16 2.074 -0.371 6.425 1.00 0.16 H new ATOM 0 HA THR A 16 1.346 1.056 8.905 1.00 0.17 H new ATOM 0 HB THR A 16 2.284 2.889 7.579 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.316 4.123 7.380 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.379 3.411 5.336 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.146 1.805 5.362 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.372 1.945 5.401 1.00 0.30 H new ATOM 268 N THR A 17 -1.171 0.925 8.027 1.00 0.15 N ATOM 269 CA THR A 17 -2.534 0.391 7.727 1.00 0.14 C ATOM 270 C THR A 17 -3.495 1.562 7.548 1.00 0.15 C ATOM 271 O THR A 17 -3.236 2.664 7.988 1.00 0.21 O ATOM 272 CB THR A 17 -3.015 -0.477 8.893 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.316 0.356 10.004 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.920 -1.469 9.284 1.00 0.20 C ATOM 0 H THR A 17 -1.151 1.698 8.692 1.00 0.15 H new ATOM 0 HA THR A 17 -2.500 -0.209 6.818 1.00 0.14 H new ATOM 0 HB THR A 17 -3.907 -1.026 8.592 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.626 -0.196 10.752 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.266 -2.085 10.114 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.686 -2.107 8.432 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.026 -0.924 9.585 1.00 0.20 H new ATOM 282 N THR A 18 -4.604 1.336 6.904 1.00 0.13 N ATOM 283 CA THR A 18 -5.580 2.442 6.696 1.00 0.16 C ATOM 284 C THR A 18 -6.979 1.852 6.512 1.00 0.14 C ATOM 285 O THR A 18 -7.131 0.694 6.176 1.00 0.12 O ATOM 286 CB THR A 18 -5.176 3.245 5.448 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.872 4.482 5.443 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.516 2.464 4.170 1.00 0.18 C ATOM 0 H THR A 18 -4.878 0.435 6.513 1.00 0.13 H new ATOM 0 HA THR A 18 -5.583 3.104 7.562 1.00 0.16 H new ATOM 0 HB THR A 18 -4.101 3.421 5.475 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.616 4.998 4.650 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.223 3.048 3.298 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.978 1.516 4.169 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.589 2.273 4.135 1.00 0.18 H new ATOM 296 N GLU A 19 -8.004 2.639 6.723 1.00 0.17 N ATOM 297 CA GLU A 19 -9.401 2.134 6.556 1.00 0.19 C ATOM 298 C GLU A 19 -9.955 2.643 5.227 1.00 0.20 C ATOM 299 O GLU A 19 -9.848 3.810 4.906 1.00 0.28 O ATOM 300 CB GLU A 19 -10.271 2.662 7.700 1.00 0.27 C ATOM 301 CG GLU A 19 -9.770 2.100 9.034 1.00 1.13 C ATOM 302 CD GLU A 19 -9.983 0.586 9.065 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.121 0.165 8.945 1.00 2.22 O ATOM 304 OE2 GLU A 19 -9.005 -0.127 9.214 1.00 2.16 O ATOM 0 H GLU A 19 -7.932 3.616 7.006 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.405 1.044 6.568 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.241 3.751 7.719 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.310 2.375 7.541 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -8.713 2.331 9.164 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -10.303 2.569 9.861 1.00 1.13 H new ATOM 311 N ALA A 20 -10.550 1.779 4.448 1.00 0.20 N ATOM 312 CA ALA A 20 -11.112 2.215 3.137 1.00 0.24 C ATOM 313 C ALA A 20 -12.348 1.365 2.818 1.00 0.28 C ATOM 314 O ALA A 20 -12.403 0.193 3.127 1.00 0.39 O ATOM 315 CB ALA A 20 -10.043 2.036 2.042 1.00 0.25 C ATOM 0 H ALA A 20 -10.671 0.789 4.663 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.401 3.265 3.180 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.449 2.353 1.082 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.169 2.641 2.284 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.753 0.987 1.984 1.00 0.25 H new ATOM 321 N VAL A 21 -13.341 1.954 2.213 1.00 0.27 N ATOM 322 CA VAL A 21 -14.576 1.184 1.890 1.00 0.33 C ATOM 323 C VAL A 21 -14.242 0.049 0.922 1.00 0.29 C ATOM 324 O VAL A 21 -14.913 -0.962 0.884 1.00 0.38 O ATOM 325 CB VAL A 21 -15.609 2.113 1.251 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.977 3.221 2.240 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.018 2.741 -0.011 1.00 0.55 C ATOM 0 H VAL A 21 -13.352 2.933 1.928 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.985 0.764 2.809 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.500 1.541 0.992 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.713 3.884 1.786 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.396 2.778 3.143 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.084 3.791 2.496 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.754 3.403 -0.467 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.128 3.313 0.250 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.750 1.955 -0.717 1.00 0.55 H new ATOM 337 N ASP A 22 -13.217 0.208 0.130 1.00 0.23 N ATOM 338 CA ASP A 22 -12.864 -0.869 -0.837 1.00 0.24 C ATOM 339 C ASP A 22 -11.396 -0.742 -1.246 1.00 0.20 C ATOM 340 O ASP A 22 -10.719 0.209 -0.906 1.00 0.26 O ATOM 341 CB ASP A 22 -13.749 -0.745 -2.079 1.00 0.27 C ATOM 342 CG ASP A 22 -13.526 0.620 -2.728 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.927 1.466 -2.086 1.00 1.16 O ATOM 344 OD2 ASP A 22 -13.961 0.799 -3.853 1.00 0.98 O ATOM 0 H ASP A 22 -12.613 1.030 0.110 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.022 -1.839 -0.366 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.514 -1.539 -2.787 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.797 -0.863 -1.805 1.00 0.27 H new ATOM 349 N ALA A 23 -10.901 -1.707 -1.967 1.00 0.19 N ATOM 350 CA ALA A 23 -9.479 -1.672 -2.399 1.00 0.18 C ATOM 351 C ALA A 23 -9.265 -0.533 -3.398 1.00 0.19 C ATOM 352 O ALA A 23 -8.239 0.118 -3.395 1.00 0.26 O ATOM 353 CB ALA A 23 -9.122 -3.009 -3.056 1.00 0.23 C ATOM 0 H ALA A 23 -11.425 -2.525 -2.278 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.840 -1.506 -1.532 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.080 -2.991 -3.376 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.268 -3.817 -2.339 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.764 -3.172 -3.922 1.00 0.23 H new ATOM 359 N ALA A 24 -10.213 -0.292 -4.263 1.00 0.22 N ATOM 360 CA ALA A 24 -10.050 0.794 -5.268 1.00 0.24 C ATOM 361 C ALA A 24 -9.699 2.109 -4.568 1.00 0.22 C ATOM 362 O ALA A 24 -8.901 2.879 -5.065 1.00 0.27 O ATOM 363 CB ALA A 24 -11.350 0.961 -6.057 1.00 0.29 C ATOM 0 H ALA A 24 -11.095 -0.802 -4.316 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.242 0.530 -5.951 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.230 1.756 -6.793 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.588 0.028 -6.567 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.160 1.218 -5.374 1.00 0.29 H new ATOM 369 N THR A 25 -10.260 2.381 -3.413 1.00 0.20 N ATOM 370 CA THR A 25 -9.931 3.638 -2.685 1.00 0.21 C ATOM 371 C THR A 25 -8.533 3.536 -2.083 1.00 0.17 C ATOM 372 O THR A 25 -7.805 4.506 -2.008 1.00 0.23 O ATOM 373 CB THR A 25 -10.962 3.885 -1.584 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.165 2.689 -0.847 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.279 4.338 -2.217 1.00 0.36 C ATOM 0 H THR A 25 -10.936 1.778 -2.944 1.00 0.20 H new ATOM 0 HA THR A 25 -9.954 4.474 -3.384 1.00 0.21 H new ATOM 0 HB THR A 25 -10.601 4.662 -0.910 1.00 0.25 H new ATOM 0 HG1 THR A 25 -11.798 2.114 -1.325 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.017 4.515 -1.434 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.116 5.259 -2.777 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.644 3.563 -2.891 1.00 0.36 H new ATOM 383 N ALA A 26 -8.151 2.363 -1.660 1.00 0.12 N ATOM 384 CA ALA A 26 -6.797 2.190 -1.070 1.00 0.12 C ATOM 385 C ALA A 26 -5.761 2.579 -2.123 1.00 0.13 C ATOM 386 O ALA A 26 -4.757 3.197 -1.830 1.00 0.18 O ATOM 387 CB ALA A 26 -6.619 0.728 -0.660 1.00 0.12 C ATOM 0 H ALA A 26 -8.719 1.517 -1.698 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.672 2.820 -0.189 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.629 0.590 -0.226 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.378 0.461 0.075 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.723 0.089 -1.537 1.00 0.12 H new ATOM 393 N GLU A 27 -6.002 2.210 -3.339 1.00 0.13 N ATOM 394 CA GLU A 27 -5.020 2.556 -4.403 1.00 0.17 C ATOM 395 C GLU A 27 -4.825 4.072 -4.447 1.00 0.18 C ATOM 396 O GLU A 27 -3.714 4.561 -4.514 1.00 0.27 O ATOM 397 CB GLU A 27 -5.544 2.069 -5.753 1.00 0.21 C ATOM 398 CG GLU A 27 -5.499 0.542 -5.789 1.00 0.30 C ATOM 399 CD GLU A 27 -6.076 0.044 -7.114 1.00 0.31 C ATOM 400 OE1 GLU A 27 -5.315 -0.092 -8.057 1.00 1.06 O ATOM 401 OE2 GLU A 27 -7.272 -0.196 -7.163 1.00 1.03 O ATOM 0 H GLU A 27 -6.824 1.690 -3.647 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.066 2.076 -4.187 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.565 2.418 -5.908 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.940 2.482 -6.561 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.472 0.195 -5.675 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.069 0.131 -4.955 1.00 0.30 H new ATOM 408 N LYS A 28 -5.891 4.827 -4.409 1.00 0.17 N ATOM 409 CA LYS A 28 -5.752 6.310 -4.449 1.00 0.21 C ATOM 410 C LYS A 28 -5.083 6.803 -3.165 1.00 0.19 C ATOM 411 O LYS A 28 -4.241 7.679 -3.186 1.00 0.23 O ATOM 412 CB LYS A 28 -7.139 6.949 -4.543 1.00 0.28 C ATOM 413 CG LYS A 28 -7.835 6.510 -5.829 1.00 1.25 C ATOM 414 CD LYS A 28 -9.216 7.164 -5.892 1.00 1.32 C ATOM 415 CE LYS A 28 -9.931 6.736 -7.172 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.293 7.340 -7.202 1.00 2.67 N ATOM 0 H LYS A 28 -6.849 4.481 -4.352 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.148 6.584 -5.314 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.739 6.662 -3.680 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.049 8.035 -4.522 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.241 6.798 -6.696 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.930 5.424 -5.855 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.805 6.876 -5.021 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.117 8.249 -5.865 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.360 7.054 -8.044 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.002 5.649 -7.216 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.782 7.050 -8.073 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.835 7.015 -6.376 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -11.214 8.377 -7.178 1.00 2.67 H new ATOM 430 N VAL A 29 -5.479 6.267 -2.043 1.00 0.18 N ATOM 431 CA VAL A 29 -4.899 6.723 -0.749 1.00 0.18 C ATOM 432 C VAL A 29 -3.428 6.307 -0.637 1.00 0.15 C ATOM 433 O VAL A 29 -2.563 7.123 -0.386 1.00 0.18 O ATOM 434 CB VAL A 29 -5.697 6.094 0.402 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.988 6.349 1.734 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.100 6.707 0.447 1.00 0.23 C ATOM 0 H VAL A 29 -6.181 5.531 -1.967 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.955 7.810 -0.698 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.771 5.019 0.237 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.562 5.899 2.544 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.992 5.907 1.706 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.904 7.423 1.902 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.666 6.260 1.264 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.022 7.783 0.605 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.611 6.515 -0.496 1.00 0.23 H new ATOM 446 N PHE A 30 -3.137 5.047 -0.798 1.00 0.10 N ATOM 447 CA PHE A 30 -1.720 4.601 -0.670 1.00 0.09 C ATOM 448 C PHE A 30 -0.856 5.245 -1.756 1.00 0.10 C ATOM 449 O PHE A 30 0.273 5.622 -1.510 1.00 0.15 O ATOM 450 CB PHE A 30 -1.617 3.070 -0.768 1.00 0.10 C ATOM 451 CG PHE A 30 -2.051 2.423 0.538 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.397 2.737 1.743 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.104 1.499 0.544 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.801 2.131 2.938 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.504 0.895 1.743 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.852 1.211 2.938 1.00 0.10 C ATOM 0 H PHE A 30 -3.811 4.312 -1.011 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.357 4.915 0.309 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.242 2.709 -1.585 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.592 2.783 -1.000 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.583 3.446 1.746 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.609 1.252 -0.378 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.299 2.375 3.862 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.317 0.184 1.744 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.161 0.744 3.861 1.00 0.10 H new ATOM 466 N LYS A 31 -1.355 5.374 -2.953 1.00 0.10 N ATOM 467 CA LYS A 31 -0.525 5.991 -4.020 1.00 0.12 C ATOM 468 C LYS A 31 -0.155 7.422 -3.627 1.00 0.13 C ATOM 469 O LYS A 31 0.971 7.845 -3.798 1.00 0.16 O ATOM 470 CB LYS A 31 -1.288 5.993 -5.347 1.00 0.13 C ATOM 471 CG LYS A 31 -0.413 6.634 -6.432 1.00 0.21 C ATOM 472 CD LYS A 31 -0.954 6.277 -7.818 1.00 0.67 C ATOM 473 CE LYS A 31 -2.313 6.943 -8.032 1.00 1.32 C ATOM 474 NZ LYS A 31 -2.695 6.833 -9.469 1.00 2.07 N ATOM 0 H LYS A 31 -2.291 5.082 -3.235 1.00 0.10 H new ATOM 0 HA LYS A 31 0.387 5.407 -4.141 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.551 4.974 -5.630 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.222 6.546 -5.242 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.398 7.717 -6.306 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.616 6.287 -6.333 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -0.254 6.604 -8.587 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.050 5.195 -7.913 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -3.067 6.466 -7.406 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -2.268 7.991 -7.735 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -3.620 7.285 -9.618 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -1.979 7.307 -10.056 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -2.753 5.830 -9.737 1.00 2.07 H new ATOM 488 N GLN A 32 -1.079 8.173 -3.090 1.00 0.13 N ATOM 489 CA GLN A 32 -0.747 9.566 -2.683 1.00 0.16 C ATOM 490 C GLN A 32 0.190 9.514 -1.478 1.00 0.16 C ATOM 491 O GLN A 32 1.156 10.246 -1.392 1.00 0.19 O ATOM 492 CB GLN A 32 -2.028 10.314 -2.307 1.00 0.19 C ATOM 493 CG GLN A 32 -1.688 11.756 -1.923 1.00 0.28 C ATOM 494 CD GLN A 32 -2.978 12.522 -1.628 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.989 11.930 -1.303 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.987 13.823 -1.727 1.00 1.77 N ATOM 0 H GLN A 32 -2.042 7.884 -2.917 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.263 10.088 -3.509 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.725 10.305 -3.145 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.523 9.813 -1.475 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -1.038 11.767 -1.048 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.142 12.240 -2.733 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -2.139 14.320 -2.000 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.842 14.343 -1.532 1.00 1.77 H new ATOM 505 N TYR A 33 -0.089 8.642 -0.549 1.00 0.14 N ATOM 506 CA TYR A 33 0.782 8.527 0.651 1.00 0.15 C ATOM 507 C TYR A 33 2.194 8.163 0.197 1.00 0.16 C ATOM 508 O TYR A 33 3.171 8.724 0.649 1.00 0.19 O ATOM 509 CB TYR A 33 0.234 7.433 1.572 1.00 0.17 C ATOM 510 CG TYR A 33 1.114 7.310 2.792 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.201 6.430 2.786 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.836 8.072 3.934 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.013 6.313 3.920 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.648 7.954 5.069 1.00 0.24 C ATOM 515 CZ TYR A 33 2.736 7.074 5.061 1.00 0.26 C ATOM 516 OH TYR A 33 3.537 6.958 6.179 1.00 0.30 O ATOM 0 H TYR A 33 -0.884 8.004 -0.570 1.00 0.14 H new ATOM 0 HA TYR A 33 0.802 9.472 1.194 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.787 7.672 1.870 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.196 6.482 1.041 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.414 5.841 1.906 1.00 0.22 H new ATOM 0 HD2 TYR A 33 -0.004 8.750 3.939 1.00 0.21 H new ATOM 0 HE1 TYR A 33 3.854 5.635 3.914 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.435 8.542 5.950 1.00 0.24 H new ATOM 0 HH TYR A 33 3.207 7.556 6.881 1.00 0.30 H new ATOM 526 N ALA A 34 2.305 7.225 -0.704 1.00 0.15 N ATOM 527 CA ALA A 34 3.648 6.821 -1.203 1.00 0.18 C ATOM 528 C ALA A 34 4.306 8.009 -1.910 1.00 0.20 C ATOM 529 O ALA A 34 5.477 8.276 -1.733 1.00 0.25 O ATOM 530 CB ALA A 34 3.492 5.651 -2.179 1.00 0.20 C ATOM 0 H ALA A 34 1.520 6.720 -1.116 1.00 0.15 H new ATOM 0 HA ALA A 34 4.276 6.511 -0.368 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.473 5.351 -2.547 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.024 4.810 -1.667 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.868 5.958 -3.018 1.00 0.20 H new ATOM 536 N ASN A 35 3.562 8.726 -2.708 1.00 0.20 N ATOM 537 CA ASN A 35 4.158 9.892 -3.416 1.00 0.25 C ATOM 538 C ASN A 35 4.674 10.879 -2.375 1.00 0.26 C ATOM 539 O ASN A 35 5.725 11.469 -2.525 1.00 0.33 O ATOM 540 CB ASN A 35 3.090 10.570 -4.278 1.00 0.29 C ATOM 541 CG ASN A 35 2.730 9.666 -5.458 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.515 8.830 -5.859 1.00 1.11 O ATOM 543 ND2 ASN A 35 1.566 9.797 -6.033 1.00 1.23 N ATOM 0 H ASN A 35 2.575 8.556 -2.899 1.00 0.20 H new ATOM 0 HA ASN A 35 4.976 9.562 -4.057 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.202 10.774 -3.680 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.457 11.530 -4.641 1.00 0.29 H new ATOM 0 HD21 ASN A 35 1.315 9.197 -6.819 1.00 1.23 H new ATOM 0 HD22 ASN A 35 0.907 10.499 -5.696 1.00 1.23 H new ATOM 550 N ASP A 36 3.935 11.063 -1.317 1.00 0.26 N ATOM 551 CA ASP A 36 4.366 12.009 -0.258 1.00 0.30 C ATOM 552 C ASP A 36 5.676 11.519 0.363 1.00 0.32 C ATOM 553 O ASP A 36 6.431 12.289 0.923 1.00 0.45 O ATOM 554 CB ASP A 36 3.288 12.076 0.827 1.00 0.38 C ATOM 555 CG ASP A 36 2.037 12.755 0.265 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.159 13.440 -0.737 1.00 1.19 O ATOM 557 OD2 ASP A 36 0.977 12.570 0.841 1.00 1.29 O ATOM 0 H ASP A 36 3.046 10.594 -1.142 1.00 0.26 H new ATOM 0 HA ASP A 36 4.516 12.998 -0.692 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.044 11.072 1.174 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.659 12.630 1.689 1.00 0.38 H new ATOM 562 N ASN A 37 5.947 10.239 0.284 1.00 0.33 N ATOM 563 CA ASN A 37 7.202 9.687 0.883 1.00 0.40 C ATOM 564 C ASN A 37 8.274 9.499 -0.196 1.00 0.42 C ATOM 565 O ASN A 37 9.330 8.958 0.064 1.00 0.59 O ATOM 566 CB ASN A 37 6.896 8.336 1.529 1.00 0.43 C ATOM 567 CG ASN A 37 6.020 8.550 2.763 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.351 9.336 3.628 1.00 0.64 O ATOM 569 ND2 ASN A 37 4.906 7.882 2.882 1.00 0.59 N ATOM 0 H ASN A 37 5.350 9.549 -0.172 1.00 0.33 H new ATOM 0 HA ASN A 37 7.575 10.387 1.631 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.387 7.687 0.816 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.823 7.836 1.810 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.314 8.020 3.701 1.00 0.59 H new ATOM 0 HD22 ASN A 37 4.627 7.222 2.156 1.00 0.59 H new ATOM 576 N GLY A 38 8.032 9.956 -1.396 1.00 0.32 N ATOM 577 CA GLY A 38 9.061 9.816 -2.467 1.00 0.38 C ATOM 578 C GLY A 38 9.220 8.353 -2.901 1.00 0.39 C ATOM 579 O GLY A 38 10.308 7.921 -3.224 1.00 0.72 O ATOM 0 H GLY A 38 7.169 10.419 -1.680 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.779 10.424 -3.327 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.017 10.197 -2.107 1.00 0.38 H new ATOM 583 N VAL A 39 8.152 7.585 -2.926 1.00 0.24 N ATOM 584 CA VAL A 39 8.248 6.148 -3.358 1.00 0.22 C ATOM 585 C VAL A 39 7.516 5.969 -4.693 1.00 0.25 C ATOM 586 O VAL A 39 6.355 6.299 -4.820 1.00 0.40 O ATOM 587 CB VAL A 39 7.598 5.259 -2.298 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.684 3.797 -2.738 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.338 5.432 -0.971 1.00 0.32 C ATOM 0 H VAL A 39 7.215 7.892 -2.665 1.00 0.24 H new ATOM 0 HA VAL A 39 9.295 5.869 -3.477 1.00 0.22 H new ATOM 0 HB VAL A 39 6.553 5.542 -2.175 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.221 3.162 -1.983 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.163 3.671 -3.687 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.730 3.514 -2.858 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.877 4.799 -0.212 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.382 5.146 -1.097 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.283 6.474 -0.657 1.00 0.32 H new ATOM 599 N ASP A 40 8.187 5.443 -5.690 1.00 0.27 N ATOM 600 CA ASP A 40 7.530 5.239 -7.020 1.00 0.29 C ATOM 601 C ASP A 40 8.115 4.009 -7.724 1.00 0.26 C ATOM 602 O ASP A 40 9.176 4.074 -8.312 1.00 0.36 O ATOM 603 CB ASP A 40 7.772 6.469 -7.900 1.00 0.39 C ATOM 604 CG ASP A 40 6.973 7.658 -7.363 1.00 0.66 C ATOM 605 OD1 ASP A 40 5.900 7.436 -6.831 1.00 1.21 O ATOM 606 OD2 ASP A 40 7.452 8.772 -7.493 1.00 1.33 O ATOM 0 H ASP A 40 9.162 5.146 -5.640 1.00 0.27 H new ATOM 0 HA ASP A 40 6.462 5.089 -6.861 1.00 0.29 H new ATOM 0 HB2 ASP A 40 8.835 6.712 -7.917 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.477 6.256 -8.927 1.00 0.39 H new ATOM 611 N GLY A 41 7.453 2.882 -7.654 1.00 0.20 N ATOM 612 CA GLY A 41 8.019 1.661 -8.311 1.00 0.22 C ATOM 613 C GLY A 41 6.907 0.689 -8.714 1.00 0.18 C ATOM 614 O GLY A 41 5.897 1.085 -9.260 1.00 0.26 O ATOM 0 H GLY A 41 6.560 2.753 -7.179 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.591 1.950 -9.193 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.711 1.165 -7.630 1.00 0.22 H new ATOM 618 N GLU A 42 7.094 -0.585 -8.481 1.00 0.13 N ATOM 619 CA GLU A 42 6.061 -1.586 -8.886 1.00 0.15 C ATOM 620 C GLU A 42 5.039 -1.784 -7.771 1.00 0.14 C ATOM 621 O GLU A 42 5.387 -1.978 -6.625 1.00 0.18 O ATOM 622 CB GLU A 42 6.746 -2.920 -9.165 1.00 0.21 C ATOM 623 CG GLU A 42 7.611 -2.802 -10.421 1.00 0.31 C ATOM 624 CD GLU A 42 8.295 -4.142 -10.693 1.00 1.28 C ATOM 625 OE1 GLU A 42 9.317 -4.398 -10.078 1.00 1.98 O ATOM 626 OE2 GLU A 42 7.786 -4.890 -11.510 1.00 2.07 O ATOM 0 H GLU A 42 7.919 -0.976 -8.027 1.00 0.13 H new ATOM 0 HA GLU A 42 5.549 -1.222 -9.777 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.362 -3.209 -8.313 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.999 -3.703 -9.298 1.00 0.21 H new ATOM 0 HG2 GLU A 42 6.996 -2.515 -11.274 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.358 -2.020 -10.289 1.00 0.31 H new ATOM 633 N TRP A 43 3.774 -1.737 -8.107 1.00 0.13 N ATOM 634 CA TRP A 43 2.701 -1.923 -7.084 1.00 0.11 C ATOM 635 C TRP A 43 2.023 -3.282 -7.277 1.00 0.11 C ATOM 636 O TRP A 43 1.753 -3.702 -8.385 1.00 0.13 O ATOM 637 CB TRP A 43 1.656 -0.819 -7.261 1.00 0.12 C ATOM 638 CG TRP A 43 2.185 0.462 -6.712 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.018 1.305 -7.363 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.929 1.057 -5.413 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.285 2.386 -6.541 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.636 2.277 -5.327 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.157 0.657 -4.309 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.576 3.074 -4.187 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.095 1.456 -3.158 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.802 2.662 -3.096 1.00 0.12 C ATOM 0 H TRP A 43 3.436 -1.576 -9.056 1.00 0.13 H new ATOM 0 HA TRP A 43 3.140 -1.878 -6.087 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.412 -0.701 -8.317 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.733 -1.092 -6.749 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.410 1.159 -8.359 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.887 3.167 -6.800 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.608 -0.272 -4.347 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.123 4.004 -4.145 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.499 1.139 -2.315 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.751 3.274 -2.208 1.00 0.12 H new ATOM 657 N THR A 44 1.730 -3.962 -6.199 1.00 0.10 N ATOM 658 CA THR A 44 1.045 -5.291 -6.289 1.00 0.10 C ATOM 659 C THR A 44 -0.048 -5.349 -5.222 1.00 0.11 C ATOM 660 O THR A 44 0.058 -4.722 -4.187 1.00 0.22 O ATOM 661 CB THR A 44 2.057 -6.415 -6.054 1.00 0.12 C ATOM 662 OG1 THR A 44 2.830 -6.124 -4.899 1.00 0.22 O ATOM 663 CG2 THR A 44 2.973 -6.545 -7.273 1.00 0.22 C ATOM 0 H THR A 44 1.937 -3.652 -5.250 1.00 0.10 H new ATOM 0 HA THR A 44 0.607 -5.416 -7.279 1.00 0.10 H new ATOM 0 HB THR A 44 1.527 -7.355 -5.904 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.477 -6.845 -4.748 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.693 -7.346 -7.104 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.375 -6.775 -8.155 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.505 -5.607 -7.430 1.00 0.22 H new ATOM 671 N TYR A 45 -1.110 -6.079 -5.473 1.00 0.09 N ATOM 672 CA TYR A 45 -2.231 -6.159 -4.480 1.00 0.09 C ATOM 673 C TYR A 45 -2.670 -7.610 -4.286 1.00 0.10 C ATOM 674 O TYR A 45 -2.832 -8.358 -5.230 1.00 0.10 O ATOM 675 CB TYR A 45 -3.418 -5.341 -5.000 1.00 0.10 C ATOM 676 CG TYR A 45 -4.608 -5.530 -4.083 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.590 -4.976 -2.800 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.723 -6.261 -4.514 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.682 -5.150 -1.946 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.818 -6.436 -3.658 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.798 -5.879 -2.373 1.00 0.11 C ATOM 682 OH TYR A 45 -7.876 -6.050 -1.529 1.00 0.12 O ATOM 0 H TYR A 45 -1.249 -6.624 -6.324 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.888 -5.763 -3.524 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.150 -4.286 -5.052 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.673 -5.655 -6.012 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.731 -4.412 -2.468 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.738 -6.689 -5.505 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.665 -4.721 -0.955 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.677 -7.000 -3.989 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.565 -6.579 -1.982 1.00 0.12 H new ATOM 692 N ASP A 46 -2.881 -7.999 -3.052 1.00 0.10 N ATOM 693 CA ASP A 46 -3.338 -9.391 -2.748 1.00 0.12 C ATOM 694 C ASP A 46 -4.750 -9.319 -2.164 1.00 0.13 C ATOM 695 O ASP A 46 -4.951 -8.862 -1.056 1.00 0.19 O ATOM 696 CB ASP A 46 -2.394 -10.019 -1.719 1.00 0.13 C ATOM 697 CG ASP A 46 -2.788 -11.479 -1.490 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.875 -11.851 -1.900 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.995 -12.200 -0.907 1.00 0.21 O ATOM 0 H ASP A 46 -2.754 -7.404 -2.233 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.337 -9.996 -3.655 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.364 -9.960 -2.071 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.442 -9.467 -0.781 1.00 0.13 H new ATOM 704 N ASP A 47 -5.732 -9.760 -2.900 1.00 0.17 N ATOM 705 CA ASP A 47 -7.132 -9.712 -2.391 1.00 0.20 C ATOM 706 C ASP A 47 -7.305 -10.693 -1.229 1.00 0.22 C ATOM 707 O ASP A 47 -8.121 -10.491 -0.352 1.00 0.31 O ATOM 708 CB ASP A 47 -8.101 -10.075 -3.518 1.00 0.26 C ATOM 709 CG ASP A 47 -9.525 -9.697 -3.106 1.00 0.43 C ATOM 710 OD1 ASP A 47 -10.058 -10.345 -2.221 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.058 -8.762 -3.683 1.00 1.16 O ATOM 0 H ASP A 47 -5.625 -10.153 -3.835 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.346 -8.703 -2.038 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.824 -9.551 -4.433 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.044 -11.142 -3.732 1.00 0.26 H new ATOM 716 N ALA A 48 -6.551 -11.759 -1.216 1.00 0.21 N ATOM 717 CA ALA A 48 -6.684 -12.753 -0.112 1.00 0.23 C ATOM 718 C ALA A 48 -6.279 -12.112 1.219 1.00 0.22 C ATOM 719 O ALA A 48 -6.894 -12.348 2.240 1.00 0.30 O ATOM 720 CB ALA A 48 -5.775 -13.952 -0.397 1.00 0.29 C ATOM 0 H ALA A 48 -5.849 -11.984 -1.921 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.721 -13.084 -0.049 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.870 -14.680 0.408 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.067 -14.414 -1.340 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.740 -13.616 -0.462 1.00 0.29 H new ATOM 726 N THR A 49 -5.244 -11.311 1.214 1.00 0.19 N ATOM 727 CA THR A 49 -4.779 -10.653 2.479 1.00 0.21 C ATOM 728 C THR A 49 -5.134 -9.165 2.463 1.00 0.18 C ATOM 729 O THR A 49 -4.829 -8.441 3.390 1.00 0.20 O ATOM 730 CB THR A 49 -3.261 -10.805 2.598 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.637 -10.206 1.472 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.900 -12.291 2.657 1.00 0.42 C ATOM 0 H THR A 49 -4.696 -11.081 0.385 1.00 0.19 H new ATOM 0 HA THR A 49 -5.271 -11.128 3.328 1.00 0.21 H new ATOM 0 HB THR A 49 -2.915 -10.314 3.507 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.665 -10.301 1.548 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.819 -12.400 2.742 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.380 -12.748 3.523 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.244 -12.785 1.749 1.00 0.42 H new ATOM 740 N LYS A 50 -5.769 -8.694 1.422 1.00 0.15 N ATOM 741 CA LYS A 50 -6.129 -7.245 1.369 1.00 0.14 C ATOM 742 C LYS A 50 -4.880 -6.425 1.683 1.00 0.13 C ATOM 743 O LYS A 50 -4.924 -5.462 2.423 1.00 0.16 O ATOM 744 CB LYS A 50 -7.206 -6.950 2.414 1.00 0.18 C ATOM 745 CG LYS A 50 -8.500 -7.661 2.021 1.00 0.29 C ATOM 746 CD LYS A 50 -9.501 -7.579 3.175 1.00 0.81 C ATOM 747 CE LYS A 50 -9.781 -6.113 3.520 1.00 1.46 C ATOM 748 NZ LYS A 50 -9.862 -5.306 2.270 1.00 2.16 N ATOM 0 H LYS A 50 -6.052 -9.245 0.612 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.509 -6.988 0.380 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.877 -7.287 3.397 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.375 -5.876 2.485 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.922 -7.202 1.127 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.295 -8.703 1.778 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -10.429 -8.080 2.899 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.106 -8.098 4.048 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.715 -6.033 4.076 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -8.992 -5.724 4.164 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -10.233 -4.360 2.491 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -8.914 -5.217 1.852 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.496 -5.777 1.593 1.00 2.16 H new ATOM 762 N THR A 51 -3.762 -6.829 1.141 1.00 0.11 N ATOM 763 CA THR A 51 -2.476 -6.116 1.418 1.00 0.11 C ATOM 764 C THR A 51 -1.863 -5.576 0.127 1.00 0.09 C ATOM 765 O THR A 51 -1.725 -6.277 -0.855 1.00 0.09 O ATOM 766 CB THR A 51 -1.493 -7.097 2.055 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.040 -7.591 3.268 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.174 -6.380 2.342 1.00 0.23 C ATOM 0 H THR A 51 -3.682 -7.629 0.513 1.00 0.11 H new ATOM 0 HA THR A 51 -2.678 -5.280 2.088 1.00 0.11 H new ATOM 0 HB THR A 51 -1.312 -7.928 1.374 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.981 -7.827 3.130 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.528 -7.079 2.797 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.244 -6.000 1.410 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.353 -5.549 3.025 1.00 0.23 H new ATOM 776 N PHE A 52 -1.451 -4.336 0.145 1.00 0.07 N ATOM 777 CA PHE A 52 -0.792 -3.731 -1.047 1.00 0.07 C ATOM 778 C PHE A 52 0.713 -3.762 -0.794 1.00 0.07 C ATOM 779 O PHE A 52 1.152 -3.499 0.305 1.00 0.09 O ATOM 780 CB PHE A 52 -1.228 -2.266 -1.193 1.00 0.07 C ATOM 781 CG PHE A 52 -2.596 -2.178 -1.818 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.720 -2.091 -3.209 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.738 -2.166 -1.011 1.00 0.08 C ATOM 784 CE1 PHE A 52 -3.986 -1.988 -3.794 1.00 0.09 C ATOM 785 CE2 PHE A 52 -5.006 -2.069 -1.595 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.131 -1.977 -2.988 1.00 0.09 C ATOM 0 H PHE A 52 -1.545 -3.710 0.945 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.062 -4.279 -1.950 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.238 -1.785 -0.215 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.507 -1.726 -1.807 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.837 -2.103 -3.831 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.641 -2.232 0.063 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.081 -1.917 -4.867 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.888 -2.065 -0.972 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.109 -1.898 -3.439 1.00 0.09 H new ATOM 796 N THR A 53 1.517 -4.072 -1.776 1.00 0.07 N ATOM 797 CA THR A 53 2.996 -4.102 -1.561 1.00 0.08 C ATOM 798 C THR A 53 3.658 -3.295 -2.670 1.00 0.09 C ATOM 799 O THR A 53 3.361 -3.468 -3.836 1.00 0.13 O ATOM 800 CB THR A 53 3.493 -5.548 -1.612 1.00 0.10 C ATOM 801 OG1 THR A 53 2.797 -6.320 -0.644 1.00 0.14 O ATOM 802 CG2 THR A 53 4.992 -5.583 -1.313 1.00 0.12 C ATOM 0 H THR A 53 1.214 -4.307 -2.721 1.00 0.07 H new ATOM 0 HA THR A 53 3.243 -3.677 -0.588 1.00 0.08 H new ATOM 0 HB THR A 53 3.313 -5.961 -2.604 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.113 -7.247 -0.676 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.346 -6.613 -1.349 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.525 -4.990 -2.056 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.175 -5.171 -0.320 1.00 0.12 H new ATOM 810 N VAL A 54 4.552 -2.414 -2.310 1.00 0.09 N ATOM 811 CA VAL A 54 5.252 -1.577 -3.330 1.00 0.10 C ATOM 812 C VAL A 54 6.764 -1.754 -3.156 1.00 0.11 C ATOM 813 O VAL A 54 7.287 -1.648 -2.063 1.00 0.11 O ATOM 814 CB VAL A 54 4.847 -0.106 -3.138 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.553 0.493 -1.918 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.212 0.692 -4.391 1.00 0.12 C ATOM 0 H VAL A 54 4.830 -2.236 -1.345 1.00 0.09 H new ATOM 0 HA VAL A 54 4.973 -1.884 -4.338 1.00 0.10 H new ATOM 0 HB VAL A 54 3.771 -0.057 -2.973 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.253 1.534 -1.799 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.276 -0.068 -1.026 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.632 0.440 -2.060 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.925 1.735 -4.255 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.287 0.631 -4.561 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.685 0.280 -5.251 1.00 0.12 H new ATOM 826 N THR A 55 7.463 -2.036 -4.229 1.00 0.12 N ATOM 827 CA THR A 55 8.947 -2.237 -4.142 1.00 0.14 C ATOM 828 C THR A 55 9.657 -1.303 -5.125 1.00 0.14 C ATOM 829 O THR A 55 9.326 -1.244 -6.292 1.00 0.18 O ATOM 830 CB THR A 55 9.278 -3.690 -4.496 1.00 0.18 C ATOM 831 OG1 THR A 55 8.476 -4.559 -3.708 1.00 0.29 O ATOM 832 CG2 THR A 55 10.756 -3.964 -4.208 1.00 0.21 C ATOM 0 H THR A 55 7.070 -2.136 -5.165 1.00 0.12 H new ATOM 0 HA THR A 55 9.283 -2.015 -3.129 1.00 0.14 H new ATOM 0 HB THR A 55 9.077 -3.862 -5.553 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.684 -5.490 -3.933 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.990 -4.998 -4.460 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.374 -3.295 -4.808 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.958 -3.794 -3.151 1.00 0.21 H new ATOM 840 N GLU A 56 10.633 -0.571 -4.657 1.00 0.13 N ATOM 841 CA GLU A 56 11.370 0.366 -5.555 1.00 0.15 C ATOM 842 C GLU A 56 12.512 -0.382 -6.247 1.00 0.18 C ATOM 843 O GLU A 56 12.602 -0.292 -7.461 1.00 1.12 O ATOM 844 CB GLU A 56 11.949 1.515 -4.726 1.00 0.18 C ATOM 845 CG GLU A 56 10.811 2.411 -4.234 1.00 0.22 C ATOM 846 CD GLU A 56 11.383 3.525 -3.353 1.00 1.20 C ATOM 847 OE1 GLU A 56 11.642 3.259 -2.191 1.00 1.95 O ATOM 848 OE2 GLU A 56 11.553 4.622 -3.856 1.00 1.84 O ATOM 849 OXT GLU A 56 13.275 -1.033 -5.552 1.00 1.10 O ATOM 0 H GLU A 56 10.953 -0.582 -3.688 1.00 0.13 H new ATOM 0 HA GLU A 56 10.686 0.763 -6.305 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.508 1.120 -3.878 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.649 2.095 -5.327 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.279 2.841 -5.083 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.088 1.822 -3.670 1.00 0.22 H new