USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 319 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 33 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 35 HIS : no HE2:sc= -0.0574 K(o=-19,f=-11) USER MOD Set 1.3: A 40 GLN : amide:sc= -7.84! C(o=-19!,f=-9.6!) USER MOD Set 1.4: A 42 GLN : amide:sc= -11.2! C(o=-19!,f=-9.6!) USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0529) USER MOD Single : A 14 THR OG1 : rot 48:sc= 0.172 USER MOD Single : A 20 ASN : amide:sc= -11.3! C(o=-11!,f=-9!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 175:sc= 0.955 USER MOD Single : A 30 LYS NZ :NH3+ -164:sc= 1.23 (180deg=1.07) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 41 THR OG1 : rot -98:sc= 1.3 USER MOD Single : A 47 THR OG1 : rot 180:sc=-0.000281 USER MOD ----------------------------------------------------------------- ATOM 43 N PRO A 12 9.555 4.289 -4.327 1.00 2.61 N ATOM 44 CA PRO A 12 9.715 3.223 -3.335 1.00 2.24 C ATOM 45 C PRO A 12 9.774 1.813 -3.905 1.00 1.99 C ATOM 46 O PRO A 12 9.217 1.509 -4.962 1.00 2.18 O ATOM 47 CB PRO A 12 8.494 3.398 -2.448 1.00 2.29 C ATOM 48 CG PRO A 12 7.493 4.002 -3.345 1.00 2.48 C ATOM 49 CD PRO A 12 8.250 4.949 -4.200 1.00 2.84 C ATOM 0 HA PRO A 12 10.673 3.315 -2.822 1.00 2.24 H new ATOM 0 HB2 PRO A 12 8.150 2.444 -2.048 1.00 2.29 H new ATOM 0 HB3 PRO A 12 8.708 4.042 -1.595 1.00 2.29 H new ATOM 0 HG2 PRO A 12 6.995 3.242 -3.947 1.00 2.48 H new ATOM 0 HG3 PRO A 12 6.718 4.518 -2.778 1.00 2.48 H new ATOM 0 HD2 PRO A 12 7.772 5.092 -5.169 1.00 2.84 H new ATOM 0 HD3 PRO A 12 8.336 5.933 -3.738 1.00 2.84 H new ATOM 57 N LYS A 13 10.501 0.976 -3.190 1.00 1.96 N ATOM 58 CA LYS A 13 10.575 -0.437 -3.458 1.00 2.02 C ATOM 59 C LYS A 13 9.845 -1.206 -2.370 1.00 1.82 C ATOM 60 O LYS A 13 9.498 -0.655 -1.332 1.00 1.71 O ATOM 61 CB LYS A 13 12.021 -0.886 -3.572 1.00 2.45 C ATOM 62 CG LYS A 13 12.829 -0.671 -2.311 1.00 2.63 C ATOM 63 CD LYS A 13 14.327 -0.729 -2.573 1.00 3.03 C ATOM 64 CE LYS A 13 14.746 -2.021 -3.258 1.00 3.46 C ATOM 65 NZ LYS A 13 14.358 -3.229 -2.480 1.00 3.80 N ATOM 0 H LYS A 13 11.065 1.270 -2.393 1.00 1.96 H new ATOM 0 HA LYS A 13 10.090 -0.644 -4.412 1.00 2.02 H new ATOM 0 HB2 LYS A 13 12.044 -1.945 -3.831 1.00 2.45 H new ATOM 0 HB3 LYS A 13 12.495 -0.347 -4.392 1.00 2.45 H new ATOM 0 HG2 LYS A 13 12.574 0.297 -1.879 1.00 2.63 H new ATOM 0 HG3 LYS A 13 12.561 -1.429 -1.575 1.00 2.63 H new ATOM 0 HD2 LYS A 13 14.618 0.119 -3.193 1.00 3.03 H new ATOM 0 HD3 LYS A 13 14.862 -0.631 -1.629 1.00 3.03 H new ATOM 0 HE2 LYS A 13 14.291 -2.068 -4.247 1.00 3.46 H new ATOM 0 HE3 LYS A 13 15.826 -2.018 -3.404 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 14.710 -4.080 -2.962 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 14.771 -3.176 -1.527 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 13.322 -3.276 -2.406 1.00 3.80 H new ATOM 79 N THR A 14 9.601 -2.466 -2.634 1.00 2.04 N ATOM 80 CA THR A 14 8.747 -3.292 -1.793 1.00 1.99 C ATOM 81 C THR A 14 9.513 -3.822 -0.590 1.00 1.71 C ATOM 82 O THR A 14 10.047 -4.934 -0.606 1.00 1.89 O ATOM 83 CB THR A 14 8.158 -4.465 -2.596 1.00 2.44 C ATOM 84 OG1 THR A 14 9.198 -5.107 -3.350 1.00 2.91 O ATOM 85 CG2 THR A 14 7.062 -3.982 -3.531 1.00 2.87 C ATOM 0 H THR A 14 9.988 -2.957 -3.440 1.00 2.04 H new ATOM 0 HA THR A 14 7.930 -2.665 -1.436 1.00 1.99 H new ATOM 0 HB THR A 14 7.723 -5.180 -1.898 1.00 2.44 H new ATOM 0 HG1 THR A 14 9.969 -5.272 -2.768 1.00 2.91 H new ATOM 0 HG21 THR A 14 6.660 -4.828 -4.088 1.00 2.87 H new ATOM 0 HG22 THR A 14 6.265 -3.519 -2.949 1.00 2.87 H new ATOM 0 HG23 THR A 14 7.474 -3.251 -4.227 1.00 2.87 H new ATOM 93 N ILE A 15 9.562 -3.004 0.441 1.00 1.40 N ATOM 94 CA ILE A 15 10.331 -3.278 1.623 1.00 1.21 C ATOM 95 C ILE A 15 9.422 -3.731 2.745 1.00 1.04 C ATOM 96 O ILE A 15 8.632 -2.949 3.271 1.00 1.10 O ATOM 97 CB ILE A 15 11.051 -1.993 2.033 1.00 1.26 C ATOM 98 CG1 ILE A 15 11.505 -1.280 0.762 1.00 1.45 C ATOM 99 CG2 ILE A 15 12.228 -2.297 2.951 1.00 1.42 C ATOM 100 CD1 ILE A 15 12.091 0.098 1.000 1.00 1.64 C ATOM 0 H ILE A 15 9.058 -2.118 0.475 1.00 1.40 H new ATOM 0 HA ILE A 15 11.051 -4.071 1.421 1.00 1.21 H new ATOM 0 HB ILE A 15 10.376 -1.347 2.594 1.00 1.26 H new ATOM 0 HG12 ILE A 15 12.249 -1.897 0.258 1.00 1.45 H new ATOM 0 HG13 ILE A 15 10.655 -1.190 0.086 1.00 1.45 H new ATOM 0 HG21 ILE A 15 12.723 -1.366 3.228 1.00 1.42 H new ATOM 0 HG22 ILE A 15 11.869 -2.798 3.850 1.00 1.42 H new ATOM 0 HG23 ILE A 15 12.936 -2.944 2.433 1.00 1.42 H new ATOM 0 HD11 ILE A 15 12.389 0.536 0.047 1.00 1.64 H new ATOM 0 HD12 ILE A 15 11.344 0.734 1.474 1.00 1.64 H new ATOM 0 HD13 ILE A 15 12.962 0.016 1.649 1.00 1.64 H new ATOM 112 N VAL A 16 9.520 -4.994 3.104 1.00 0.99 N ATOM 113 CA VAL A 16 8.664 -5.526 4.134 1.00 0.91 C ATOM 114 C VAL A 16 9.169 -5.100 5.500 1.00 0.81 C ATOM 115 O VAL A 16 10.218 -5.563 5.954 1.00 0.90 O ATOM 116 CB VAL A 16 8.592 -7.068 4.077 1.00 1.08 C ATOM 117 CG1 VAL A 16 7.603 -7.610 5.099 1.00 1.44 C ATOM 118 CG2 VAL A 16 8.233 -7.534 2.681 1.00 1.52 C ATOM 0 H VAL A 16 10.177 -5.662 2.701 1.00 0.99 H new ATOM 0 HA VAL A 16 7.663 -5.130 3.965 1.00 0.91 H new ATOM 0 HB VAL A 16 9.578 -7.460 4.327 1.00 1.08 H new ATOM 0 HG11 VAL A 16 7.574 -8.698 5.036 1.00 1.44 H new ATOM 0 HG12 VAL A 16 7.915 -7.313 6.100 1.00 1.44 H new ATOM 0 HG13 VAL A 16 6.611 -7.208 4.894 1.00 1.44 H new ATOM 0 HG21 VAL A 16 8.187 -8.623 2.661 1.00 1.52 H new ATOM 0 HG22 VAL A 16 7.263 -7.125 2.399 1.00 1.52 H new ATOM 0 HG23 VAL A 16 8.990 -7.190 1.977 1.00 1.52 H new ATOM 128 N LEU A 17 8.442 -4.198 6.137 1.00 0.74 N ATOM 129 CA LEU A 17 8.682 -3.901 7.526 1.00 0.79 C ATOM 130 C LEU A 17 8.031 -4.999 8.349 1.00 0.84 C ATOM 131 O LEU A 17 6.948 -5.453 7.984 1.00 0.87 O ATOM 132 CB LEU A 17 8.144 -2.517 7.882 1.00 0.86 C ATOM 133 CG LEU A 17 8.900 -1.357 7.245 1.00 0.98 C ATOM 134 CD1 LEU A 17 8.030 -0.631 6.231 1.00 1.03 C ATOM 135 CD2 LEU A 17 9.401 -0.396 8.310 1.00 1.27 C ATOM 0 H LEU A 17 7.685 -3.664 5.711 1.00 0.74 H new ATOM 0 HA LEU A 17 9.751 -3.875 7.739 1.00 0.79 H new ATOM 0 HB2 LEU A 17 7.098 -2.460 7.581 1.00 0.86 H new ATOM 0 HB3 LEU A 17 8.171 -2.399 8.965 1.00 0.86 H new ATOM 0 HG LEU A 17 9.762 -1.764 6.717 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.593 0.192 5.791 1.00 1.03 H new ATOM 0 HD12 LEU A 17 7.730 -1.325 5.446 1.00 1.03 H new ATOM 0 HD13 LEU A 17 7.143 -0.239 6.728 1.00 1.03 H new ATOM 0 HD21 LEU A 17 9.938 0.425 7.835 1.00 1.27 H new ATOM 0 HD22 LEU A 17 8.554 0.000 8.870 1.00 1.27 H new ATOM 0 HD23 LEU A 17 10.071 -0.923 8.989 1.00 1.27 H new ATOM 147 N PRO A 18 8.685 -5.427 9.452 1.00 1.02 N ATOM 148 CA PRO A 18 8.388 -6.678 10.157 1.00 1.21 C ATOM 149 C PRO A 18 6.941 -7.195 9.967 1.00 1.32 C ATOM 150 O PRO A 18 6.759 -8.168 9.232 1.00 2.22 O ATOM 151 CB PRO A 18 8.755 -6.337 11.599 1.00 1.49 C ATOM 152 CG PRO A 18 9.894 -5.377 11.478 1.00 1.52 C ATOM 153 CD PRO A 18 9.771 -4.697 10.129 1.00 1.20 C ATOM 0 HA PRO A 18 8.950 -7.527 9.767 1.00 1.21 H new ATOM 0 HB2 PRO A 18 7.913 -5.890 12.128 1.00 1.49 H new ATOM 0 HB3 PRO A 18 9.044 -7.228 12.156 1.00 1.49 H new ATOM 0 HG2 PRO A 18 9.864 -4.642 12.283 1.00 1.52 H new ATOM 0 HG3 PRO A 18 10.847 -5.900 11.559 1.00 1.52 H new ATOM 0 HD2 PRO A 18 9.532 -3.639 10.237 1.00 1.20 H new ATOM 0 HD3 PRO A 18 10.703 -4.758 9.566 1.00 1.20 H new ATOM 161 N PRO A 19 5.878 -6.614 10.593 1.00 0.98 N ATOM 162 CA PRO A 19 4.512 -6.964 10.240 1.00 0.97 C ATOM 163 C PRO A 19 3.764 -5.874 9.461 1.00 0.94 C ATOM 164 O PRO A 19 3.191 -6.138 8.403 1.00 1.54 O ATOM 165 CB PRO A 19 3.895 -7.164 11.626 1.00 1.27 C ATOM 166 CG PRO A 19 4.653 -6.225 12.535 1.00 1.76 C ATOM 167 CD PRO A 19 5.868 -5.733 11.766 1.00 1.60 C ATOM 0 HA PRO A 19 4.461 -7.822 9.570 1.00 0.97 H new ATOM 0 HB2 PRO A 19 2.830 -6.932 11.620 1.00 1.27 H new ATOM 0 HB3 PRO A 19 3.995 -8.198 11.956 1.00 1.27 H new ATOM 0 HG2 PRO A 19 4.023 -5.388 12.834 1.00 1.76 H new ATOM 0 HG3 PRO A 19 4.958 -6.737 13.448 1.00 1.76 H new ATOM 0 HD2 PRO A 19 5.773 -4.684 11.485 1.00 1.60 H new ATOM 0 HD3 PRO A 19 6.783 -5.825 12.351 1.00 1.60 H new ATOM 175 N ASN A 20 3.745 -4.664 9.999 1.00 0.62 N ATOM 176 CA ASN A 20 3.056 -3.556 9.385 1.00 0.54 C ATOM 177 C ASN A 20 4.071 -2.467 9.109 1.00 0.37 C ATOM 178 O ASN A 20 5.234 -2.786 8.889 1.00 0.39 O ATOM 179 CB ASN A 20 1.934 -3.015 10.273 1.00 0.74 C ATOM 180 CG ASN A 20 1.401 -3.992 11.265 1.00 0.88 C ATOM 181 OD1 ASN A 20 1.268 -5.190 11.026 1.00 1.61 O ATOM 182 ND2 ASN A 20 1.090 -3.456 12.399 1.00 1.10 N ATOM 0 H ASN A 20 4.210 -4.430 10.876 1.00 0.62 H new ATOM 0 HA ASN A 20 2.591 -3.898 8.460 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.302 -2.139 10.807 1.00 0.74 H new ATOM 0 HB3 ASN A 20 1.115 -2.680 9.637 1.00 0.74 H new ATOM 0 HD21 ASN A 20 0.713 -4.034 13.150 1.00 1.10 H new ATOM 0 HD22 ASN A 20 1.221 -2.455 12.543 1.00 1.10 H new ATOM 189 N TRP A 21 3.632 -1.201 9.153 1.00 0.30 N ATOM 190 CA TRP A 21 4.410 -0.070 8.700 1.00 0.28 C ATOM 191 C TRP A 21 4.456 -0.048 7.182 1.00 0.26 C ATOM 192 O TRP A 21 5.000 0.859 6.559 1.00 0.40 O ATOM 193 CB TRP A 21 5.810 -0.163 9.199 1.00 0.37 C ATOM 194 CG TRP A 21 6.137 0.609 10.441 1.00 0.66 C ATOM 195 CD1 TRP A 21 5.800 1.899 10.723 1.00 1.26 C ATOM 196 CD2 TRP A 21 6.929 0.150 11.544 1.00 1.47 C ATOM 197 NE1 TRP A 21 6.312 2.262 11.946 1.00 1.47 N ATOM 198 CE2 TRP A 21 7.009 1.206 12.469 1.00 1.59 C ATOM 199 CE3 TRP A 21 7.568 -1.057 11.842 1.00 2.49 C ATOM 200 CZ2 TRP A 21 7.707 1.092 13.670 1.00 2.36 C ATOM 201 CZ3 TRP A 21 8.258 -1.170 13.034 1.00 3.35 C ATOM 202 CH2 TRP A 21 8.322 -0.100 13.933 1.00 3.20 C ATOM 0 H TRP A 21 2.712 -0.945 9.512 1.00 0.30 H new ATOM 0 HA TRP A 21 3.939 0.835 9.083 1.00 0.28 H new ATOM 0 HB2 TRP A 21 6.036 -1.213 9.382 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.477 0.173 8.405 1.00 0.37 H new ATOM 0 HD1 TRP A 21 5.217 2.542 10.080 1.00 1.26 H new ATOM 0 HE1 TRP A 21 6.192 3.171 12.392 1.00 1.47 H new ATOM 0 HE3 TRP A 21 7.523 -1.887 11.152 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 7.760 1.915 14.367 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 8.755 -2.098 13.275 1.00 3.35 H new ATOM 0 HH2 TRP A 21 8.870 -0.219 14.856 1.00 3.20 H new ATOM 213 N LYS A 22 3.862 -1.071 6.626 1.00 0.25 N ATOM 214 CA LYS A 22 4.031 -1.420 5.212 1.00 0.30 C ATOM 215 C LYS A 22 2.721 -1.440 4.435 1.00 0.32 C ATOM 216 O LYS A 22 1.636 -1.270 4.993 1.00 0.31 O ATOM 217 CB LYS A 22 4.666 -2.793 5.091 1.00 0.40 C ATOM 218 CG LYS A 22 4.280 -3.701 6.212 1.00 0.42 C ATOM 219 CD LYS A 22 4.303 -5.169 5.804 1.00 0.61 C ATOM 220 CE LYS A 22 3.134 -5.527 4.896 1.00 1.05 C ATOM 221 NZ LYS A 22 3.094 -6.983 4.584 1.00 1.39 N ATOM 0 H LYS A 22 3.239 -1.700 7.133 1.00 0.25 H new ATOM 0 HA LYS A 22 4.666 -0.644 4.785 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.371 -3.244 4.144 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.751 -2.688 5.070 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.960 -3.549 7.050 1.00 0.42 H new ATOM 0 HG3 LYS A 22 3.281 -3.439 6.561 1.00 0.42 H new ATOM 0 HD2 LYS A 22 5.240 -5.388 5.292 1.00 0.61 H new ATOM 0 HD3 LYS A 22 4.273 -5.794 6.697 1.00 0.61 H new ATOM 0 HE2 LYS A 22 2.200 -5.233 5.375 1.00 1.05 H new ATOM 0 HE3 LYS A 22 3.209 -4.960 3.968 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 2.283 -7.183 3.964 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 3.974 -7.259 4.104 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 2.997 -7.525 5.466 1.00 1.39 H new ATOM 235 N THR A 23 2.857 -1.707 3.142 1.00 0.43 N ATOM 236 CA THR A 23 1.775 -1.817 2.221 1.00 0.49 C ATOM 237 C THR A 23 1.881 -3.148 1.514 1.00 0.56 C ATOM 238 O THR A 23 2.960 -3.725 1.378 1.00 0.74 O ATOM 239 CB THR A 23 1.836 -0.712 1.165 1.00 0.69 C ATOM 240 OG1 THR A 23 3.057 -0.824 0.426 1.00 0.83 O ATOM 241 CG2 THR A 23 1.757 0.649 1.815 1.00 0.74 C ATOM 0 H THR A 23 3.768 -1.856 2.707 1.00 0.43 H new ATOM 0 HA THR A 23 0.839 -1.729 2.772 1.00 0.49 H new ATOM 0 HB THR A 23 0.987 -0.824 0.490 1.00 0.69 H new ATOM 0 HG1 THR A 23 3.059 -0.169 -0.303 1.00 0.83 H new ATOM 0 HG21 THR A 23 1.802 1.422 1.048 1.00 0.74 H new ATOM 0 HG22 THR A 23 0.819 0.736 2.364 1.00 0.74 H new ATOM 0 HG23 THR A 23 2.593 0.772 2.504 1.00 0.74 H new ATOM 249 N ALA A 24 0.755 -3.627 1.126 1.00 0.52 N ATOM 250 CA ALA A 24 0.641 -4.810 0.306 1.00 0.64 C ATOM 251 C ALA A 24 -0.642 -4.754 -0.484 1.00 0.47 C ATOM 252 O ALA A 24 -1.518 -3.942 -0.184 1.00 0.34 O ATOM 253 CB ALA A 24 0.644 -6.040 1.164 1.00 0.84 C ATOM 0 H ALA A 24 -0.143 -3.208 1.368 1.00 0.52 H new ATOM 0 HA ALA A 24 1.492 -4.850 -0.375 1.00 0.64 H new ATOM 0 HB1 ALA A 24 0.557 -6.924 0.533 1.00 0.84 H new ATOM 0 HB2 ALA A 24 1.575 -6.087 1.729 1.00 0.84 H new ATOM 0 HB3 ALA A 24 -0.198 -6.004 1.855 1.00 0.84 H new ATOM 259 N ARG A 25 -0.762 -5.592 -1.496 1.00 0.55 N ATOM 260 CA ARG A 25 -2.027 -5.734 -2.174 1.00 0.43 C ATOM 261 C ARG A 25 -2.691 -7.028 -1.835 1.00 0.53 C ATOM 262 O ARG A 25 -2.055 -8.075 -1.674 1.00 0.70 O ATOM 263 CB ARG A 25 -1.935 -5.623 -3.688 1.00 0.47 C ATOM 264 CG ARG A 25 -0.913 -6.535 -4.334 1.00 1.25 C ATOM 265 CD ARG A 25 -1.316 -6.812 -5.763 1.00 1.32 C ATOM 266 NE ARG A 25 -0.249 -7.410 -6.561 1.00 1.83 N ATOM 267 CZ ARG A 25 -0.165 -7.304 -7.889 1.00 2.11 C ATOM 268 NH1 ARG A 25 -0.977 -6.480 -8.538 1.00 2.05 N ATOM 269 NH2 ARG A 25 0.758 -7.981 -8.559 1.00 2.82 N ATOM 0 H ARG A 25 -0.008 -6.175 -1.860 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.622 -4.895 -1.814 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -2.915 -5.840 -4.114 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -1.696 -4.592 -3.948 1.00 0.47 H new ATOM 0 HG2 ARG A 25 0.073 -6.071 -4.307 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.841 -7.470 -3.778 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -2.179 -7.478 -5.767 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -1.631 -5.879 -6.231 1.00 1.32 H new ATOM 0 HE ARG A 25 0.475 -7.940 -6.075 1.00 1.83 H new ATOM 0 HH11 ARG A 25 -1.663 -5.929 -8.022 1.00 2.05 H new ATOM 0 HH12 ARG A 25 -0.915 -6.397 -9.553 1.00 2.05 H new ATOM 0 HH21 ARG A 25 1.409 -8.587 -8.060 1.00 2.82 H new ATOM 0 HH22 ARG A 25 0.817 -7.896 -9.574 1.00 2.82 H new ATOM 283 N ASP A 26 -3.981 -6.920 -1.709 1.00 0.53 N ATOM 284 CA ASP A 26 -4.840 -8.078 -1.601 1.00 0.71 C ATOM 285 C ASP A 26 -4.875 -8.692 -2.993 1.00 0.69 C ATOM 286 O ASP A 26 -4.684 -7.966 -3.969 1.00 0.61 O ATOM 287 CB ASP A 26 -6.241 -7.650 -1.137 1.00 0.85 C ATOM 288 CG ASP A 26 -6.931 -8.694 -0.278 1.00 1.23 C ATOM 289 OD1 ASP A 26 -6.561 -8.834 0.908 1.00 2.02 O ATOM 290 OD2 ASP A 26 -7.852 -9.371 -0.778 1.00 1.52 O ATOM 0 H ASP A 26 -4.475 -6.028 -1.677 1.00 0.53 H new ATOM 0 HA ASP A 26 -4.477 -8.799 -0.868 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -6.162 -6.720 -0.574 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -6.858 -7.442 -2.011 1.00 0.85 H new ATOM 295 N PRO A 27 -5.068 -10.023 -3.110 1.00 0.85 N ATOM 296 CA PRO A 27 -4.911 -10.778 -4.372 1.00 0.94 C ATOM 297 C PRO A 27 -5.593 -10.165 -5.601 1.00 0.88 C ATOM 298 O PRO A 27 -5.307 -10.568 -6.729 1.00 0.96 O ATOM 299 CB PRO A 27 -5.526 -12.150 -4.062 1.00 1.17 C ATOM 300 CG PRO A 27 -6.174 -12.014 -2.723 1.00 1.32 C ATOM 301 CD PRO A 27 -5.428 -10.928 -2.013 1.00 1.03 C ATOM 0 HA PRO A 27 -3.858 -10.796 -4.653 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -6.255 -12.432 -4.822 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -4.762 -12.927 -4.049 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -7.229 -11.761 -2.824 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -6.123 -12.950 -2.168 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -6.047 -10.433 -1.264 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -4.548 -11.311 -1.497 1.00 1.03 H new ATOM 309 N GLU A 28 -6.485 -9.205 -5.393 1.00 0.80 N ATOM 310 CA GLU A 28 -7.178 -8.550 -6.489 1.00 0.83 C ATOM 311 C GLU A 28 -6.325 -7.433 -7.096 1.00 0.68 C ATOM 312 O GLU A 28 -6.642 -6.915 -8.167 1.00 0.75 O ATOM 313 CB GLU A 28 -8.506 -7.988 -5.994 1.00 0.95 C ATOM 314 CG GLU A 28 -8.395 -7.255 -4.665 1.00 0.92 C ATOM 315 CD GLU A 28 -9.658 -6.494 -4.324 1.00 1.13 C ATOM 316 OE1 GLU A 28 -9.773 -5.316 -4.720 1.00 1.32 O ATOM 317 OE2 GLU A 28 -10.534 -7.063 -3.644 1.00 1.39 O ATOM 0 H GLU A 28 -6.745 -8.863 -4.468 1.00 0.80 H new ATOM 0 HA GLU A 28 -7.364 -9.289 -7.268 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.905 -7.306 -6.744 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -9.222 -8.804 -5.892 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -8.180 -7.973 -3.873 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.555 -6.562 -4.703 1.00 0.92 H new ATOM 324 N GLY A 29 -5.247 -7.060 -6.410 1.00 0.56 N ATOM 325 CA GLY A 29 -4.365 -6.033 -6.926 1.00 0.58 C ATOM 326 C GLY A 29 -4.594 -4.676 -6.299 1.00 0.52 C ATOM 327 O GLY A 29 -4.081 -3.673 -6.789 1.00 0.67 O ATOM 0 H GLY A 29 -4.971 -7.451 -5.509 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -3.331 -6.334 -6.757 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -4.502 -5.955 -8.005 1.00 0.58 H new ATOM 331 N LYS A 30 -5.357 -4.638 -5.216 1.00 0.43 N ATOM 332 CA LYS A 30 -5.608 -3.377 -4.522 1.00 0.50 C ATOM 333 C LYS A 30 -4.734 -3.258 -3.295 1.00 0.41 C ATOM 334 O LYS A 30 -4.597 -4.200 -2.514 1.00 0.38 O ATOM 335 CB LYS A 30 -7.082 -3.220 -4.147 1.00 0.66 C ATOM 336 CG LYS A 30 -7.979 -2.892 -5.328 1.00 1.36 C ATOM 337 CD LYS A 30 -8.861 -1.686 -5.036 1.00 1.78 C ATOM 338 CE LYS A 30 -9.780 -1.923 -3.843 1.00 2.43 C ATOM 339 NZ LYS A 30 -10.804 -2.962 -4.122 1.00 3.08 N ATOM 0 H LYS A 30 -5.809 -5.453 -4.801 1.00 0.43 H new ATOM 0 HA LYS A 30 -5.355 -2.571 -5.211 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.430 -4.143 -3.682 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -7.176 -2.432 -3.400 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -7.367 -2.693 -6.208 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -8.604 -3.754 -5.563 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -8.233 -0.817 -4.842 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -9.462 -1.455 -5.916 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -9.184 -2.225 -2.982 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -10.275 -0.989 -3.577 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -11.560 -2.904 -3.411 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -11.206 -2.808 -5.068 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -10.363 -3.903 -4.083 1.00 3.08 H new ATOM 353 N ILE A 31 -4.153 -2.086 -3.148 1.00 0.47 N ATOM 354 CA ILE A 31 -3.160 -1.835 -2.130 1.00 0.42 C ATOM 355 C ILE A 31 -3.804 -1.430 -0.812 1.00 0.44 C ATOM 356 O ILE A 31 -4.869 -0.814 -0.773 1.00 0.58 O ATOM 357 CB ILE A 31 -2.155 -0.776 -2.631 1.00 0.53 C ATOM 358 CG1 ILE A 31 -0.891 -0.754 -1.764 1.00 0.51 C ATOM 359 CG2 ILE A 31 -2.792 0.605 -2.713 1.00 0.70 C ATOM 360 CD1 ILE A 31 -0.958 0.180 -0.588 1.00 0.49 C ATOM 0 H ILE A 31 -4.359 -1.278 -3.735 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.615 -2.759 -1.936 1.00 0.42 H new ATOM 0 HB ILE A 31 -1.859 -1.060 -3.641 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.698 -1.763 -1.400 1.00 0.51 H new ATOM 0 HG13 ILE A 31 -0.043 -0.472 -2.388 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -2.055 1.325 -3.069 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -3.635 0.576 -3.404 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -3.142 0.903 -1.725 1.00 0.70 H new ATOM 0 HD11 ILE A 31 -0.022 0.131 -0.031 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -1.118 1.199 -0.941 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.783 -0.112 0.062 1.00 0.49 H new ATOM 372 N TYR A 32 -3.136 -1.804 0.257 1.00 0.38 N ATOM 373 CA TYR A 32 -3.599 -1.574 1.602 1.00 0.45 C ATOM 374 C TYR A 32 -2.384 -1.303 2.443 1.00 0.39 C ATOM 375 O TYR A 32 -1.308 -1.840 2.172 1.00 0.41 O ATOM 376 CB TYR A 32 -4.348 -2.793 2.162 1.00 0.57 C ATOM 377 CG TYR A 32 -5.675 -3.088 1.496 1.00 1.23 C ATOM 378 CD1 TYR A 32 -6.821 -2.380 1.839 1.00 2.19 C ATOM 379 CD2 TYR A 32 -5.777 -4.063 0.511 1.00 1.26 C ATOM 380 CE1 TYR A 32 -8.030 -2.641 1.222 1.00 3.16 C ATOM 381 CE2 TYR A 32 -6.980 -4.325 -0.112 1.00 2.20 C ATOM 382 CZ TYR A 32 -8.118 -3.651 0.295 1.00 3.15 C ATOM 383 OH TYR A 32 -9.303 -3.868 -0.375 1.00 4.14 O ATOM 0 H TYR A 32 -2.238 -2.286 0.211 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.296 -0.736 1.612 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -3.707 -3.670 2.067 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -4.519 -2.638 3.227 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -6.766 -1.615 2.599 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -4.899 -4.625 0.228 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -8.902 -2.053 1.468 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -7.033 -5.050 -0.911 1.00 2.20 H new ATOM 0 HH TYR A 32 -9.195 -4.619 -0.996 1.00 4.14 H new ATOM 393 N TYR A 33 -2.525 -0.484 3.446 1.00 0.39 N ATOM 394 CA TYR A 33 -1.408 -0.155 4.262 1.00 0.35 C ATOM 395 C TYR A 33 -1.742 -0.471 5.690 1.00 0.35 C ATOM 396 O TYR A 33 -2.901 -0.466 6.095 1.00 0.52 O ATOM 397 CB TYR A 33 -1.012 1.315 4.064 1.00 0.46 C ATOM 398 CG TYR A 33 0.035 1.872 5.020 1.00 1.36 C ATOM 399 CD1 TYR A 33 1.382 1.656 4.792 1.00 1.95 C ATOM 400 CD2 TYR A 33 -0.321 2.639 6.122 1.00 2.20 C ATOM 401 CE1 TYR A 33 2.346 2.174 5.629 1.00 3.01 C ATOM 402 CE2 TYR A 33 0.639 3.161 6.971 1.00 3.32 C ATOM 403 CZ TYR A 33 1.972 2.925 6.717 1.00 3.65 C ATOM 404 OH TYR A 33 2.938 3.443 7.548 1.00 4.80 O ATOM 0 H TYR A 33 -3.402 -0.037 3.712 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.541 -0.750 3.974 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -0.642 1.434 3.046 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -1.911 1.925 4.150 1.00 0.46 H new ATOM 0 HD1 TYR A 33 1.685 1.068 3.938 1.00 1.95 H new ATOM 0 HD2 TYR A 33 -1.365 2.831 6.320 1.00 2.20 H new ATOM 0 HE1 TYR A 33 3.392 1.990 5.431 1.00 3.01 H new ATOM 0 HE2 TYR A 33 0.345 3.750 7.827 1.00 3.32 H new ATOM 0 HH TYR A 33 2.542 4.135 8.118 1.00 4.80 H new ATOM 414 N TYR A 34 -0.729 -0.775 6.420 1.00 0.31 N ATOM 415 CA TYR A 34 -0.852 -1.088 7.830 1.00 0.39 C ATOM 416 C TYR A 34 0.209 -0.329 8.586 1.00 0.28 C ATOM 417 O TYR A 34 1.345 -0.238 8.136 1.00 0.42 O ATOM 418 CB TYR A 34 -0.675 -2.594 8.081 1.00 0.68 C ATOM 419 CG TYR A 34 -1.770 -3.475 7.513 1.00 0.95 C ATOM 420 CD1 TYR A 34 -1.797 -3.808 6.163 1.00 1.05 C ATOM 421 CD2 TYR A 34 -2.767 -3.983 8.334 1.00 1.52 C ATOM 422 CE1 TYR A 34 -2.791 -4.621 5.649 1.00 1.42 C ATOM 423 CE2 TYR A 34 -3.761 -4.800 7.828 1.00 1.98 C ATOM 424 CZ TYR A 34 -3.772 -5.113 6.486 1.00 1.86 C ATOM 425 OH TYR A 34 -4.765 -5.924 5.979 1.00 2.36 O ATOM 0 H TYR A 34 0.227 -0.819 6.067 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.847 -0.801 8.169 1.00 0.39 H new ATOM 0 HB2 TYR A 34 0.279 -2.907 7.656 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -0.616 -2.763 9.156 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -1.030 -3.426 5.506 1.00 1.05 H new ATOM 0 HD2 TYR A 34 -2.766 -3.736 9.385 1.00 1.52 H new ATOM 0 HE1 TYR A 34 -2.799 -4.870 4.598 1.00 1.42 H new ATOM 0 HE2 TYR A 34 -4.526 -5.191 8.482 1.00 1.98 H new ATOM 0 HH TYR A 34 -5.375 -6.185 6.701 1.00 2.36 H new ATOM 435 N HIS A 35 -0.148 0.234 9.720 1.00 0.29 N ATOM 436 CA HIS A 35 0.824 0.955 10.511 1.00 0.36 C ATOM 437 C HIS A 35 0.994 0.254 11.865 1.00 0.37 C ATOM 438 O HIS A 35 0.038 0.100 12.624 1.00 0.38 O ATOM 439 CB HIS A 35 0.369 2.411 10.662 1.00 0.56 C ATOM 440 CG HIS A 35 1.413 3.370 11.152 1.00 0.85 C ATOM 441 ND1 HIS A 35 1.128 4.386 12.037 1.00 1.43 N ATOM 442 CD2 HIS A 35 2.726 3.492 10.852 1.00 1.51 C ATOM 443 CE1 HIS A 35 2.223 5.092 12.259 1.00 1.86 C ATOM 444 NE2 HIS A 35 3.207 4.571 11.553 1.00 1.93 N ATOM 0 H HIS A 35 -1.090 0.208 10.110 1.00 0.29 H new ATOM 0 HA HIS A 35 1.797 0.962 10.019 1.00 0.36 H new ATOM 0 HB2 HIS A 35 0.005 2.761 9.696 1.00 0.56 H new ATOM 0 HB3 HIS A 35 -0.476 2.439 11.350 1.00 0.56 H new ATOM 0 HD1 HIS A 35 0.215 4.565 12.455 1.00 1.43 H new ATOM 0 HD2 HIS A 35 3.292 2.858 10.185 1.00 1.51 H new ATOM 0 HE1 HIS A 35 2.299 5.951 12.909 1.00 1.86 H new ATOM 453 N VAL A 36 2.223 -0.187 12.126 1.00 0.45 N ATOM 454 CA VAL A 36 2.565 -1.069 13.258 1.00 0.57 C ATOM 455 C VAL A 36 2.030 -0.648 14.638 1.00 0.68 C ATOM 456 O VAL A 36 1.778 -1.514 15.475 1.00 0.77 O ATOM 457 CB VAL A 36 4.095 -1.290 13.314 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.575 -1.682 14.706 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.484 -2.367 12.322 1.00 0.66 C ATOM 0 H VAL A 36 3.029 0.059 11.551 1.00 0.45 H new ATOM 0 HA VAL A 36 2.041 -2.001 13.046 1.00 0.57 H new ATOM 0 HB VAL A 36 4.573 -0.344 13.059 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.655 -1.825 14.691 1.00 1.02 H new ATOM 0 HG12 VAL A 36 4.323 -0.892 15.414 1.00 1.02 H new ATOM 0 HG13 VAL A 36 4.090 -2.610 15.010 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.562 -2.524 12.360 1.00 0.66 H new ATOM 0 HG22 VAL A 36 3.973 -3.296 12.574 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.198 -2.057 11.317 1.00 0.66 H new ATOM 469 N ILE A 37 1.788 0.637 14.851 1.00 0.71 N ATOM 470 CA ILE A 37 1.544 1.157 16.208 1.00 0.86 C ATOM 471 C ILE A 37 0.423 0.411 16.942 1.00 0.81 C ATOM 472 O ILE A 37 0.622 -0.091 18.048 1.00 0.96 O ATOM 473 CB ILE A 37 1.175 2.659 16.174 1.00 0.95 C ATOM 474 CG1 ILE A 37 0.157 2.953 15.059 1.00 0.85 C ATOM 475 CG2 ILE A 37 2.423 3.511 16.002 1.00 1.15 C ATOM 476 CD1 ILE A 37 -0.379 4.369 15.089 1.00 1.13 C ATOM 0 H ILE A 37 1.753 1.342 14.115 1.00 0.71 H new ATOM 0 HA ILE A 37 2.479 1.004 16.748 1.00 0.86 H new ATOM 0 HB ILE A 37 0.711 2.915 17.127 1.00 0.95 H new ATOM 0 HG12 ILE A 37 0.626 2.771 14.092 1.00 0.85 H new ATOM 0 HG13 ILE A 37 -0.676 2.256 15.145 1.00 0.85 H new ATOM 0 HG21 ILE A 37 2.144 4.565 15.980 1.00 1.15 H new ATOM 0 HG22 ILE A 37 3.103 3.333 16.835 1.00 1.15 H new ATOM 0 HG23 ILE A 37 2.918 3.247 15.067 1.00 1.15 H new ATOM 0 HD11 ILE A 37 -1.091 4.506 14.275 1.00 1.13 H new ATOM 0 HD12 ILE A 37 -0.877 4.549 16.041 1.00 1.13 H new ATOM 0 HD13 ILE A 37 0.445 5.073 14.972 1.00 1.13 H new ATOM 488 N THR A 38 -0.734 0.327 16.319 1.00 0.66 N ATOM 489 CA THR A 38 -1.858 -0.396 16.870 1.00 0.68 C ATOM 490 C THR A 38 -2.177 -1.572 15.974 1.00 0.66 C ATOM 491 O THR A 38 -3.166 -2.280 16.180 1.00 0.76 O ATOM 492 CB THR A 38 -3.090 0.511 17.019 1.00 0.72 C ATOM 493 OG1 THR A 38 -3.212 1.346 15.865 1.00 1.11 O ATOM 494 CG2 THR A 38 -2.984 1.372 18.269 1.00 1.09 C ATOM 0 H THR A 38 -0.921 0.760 15.414 1.00 0.66 H new ATOM 0 HA THR A 38 -1.591 -0.751 17.865 1.00 0.68 H new ATOM 0 HB THR A 38 -3.975 -0.119 17.112 1.00 0.72 H new ATOM 0 HG1 THR A 38 -3.999 1.923 15.960 1.00 1.11 H new ATOM 0 HG21 THR A 38 -3.868 2.004 18.351 1.00 1.09 H new ATOM 0 HG22 THR A 38 -2.914 0.731 19.148 1.00 1.09 H new ATOM 0 HG23 THR A 38 -2.094 1.999 18.205 1.00 1.09 H new ATOM 502 N ARG A 39 -1.311 -1.757 14.966 1.00 0.61 N ATOM 503 CA ARG A 39 -1.526 -2.740 13.907 1.00 0.71 C ATOM 504 C ARG A 39 -2.733 -2.319 13.087 1.00 0.71 C ATOM 505 O ARG A 39 -3.473 -3.133 12.537 1.00 0.92 O ATOM 506 CB ARG A 39 -1.702 -4.128 14.514 1.00 0.96 C ATOM 507 CG ARG A 39 -0.686 -4.386 15.610 1.00 1.07 C ATOM 508 CD ARG A 39 -1.135 -5.504 16.531 1.00 1.47 C ATOM 509 NE ARG A 39 -0.268 -5.639 17.696 1.00 2.18 N ATOM 510 CZ ARG A 39 -0.666 -6.139 18.866 1.00 2.79 C ATOM 511 NH1 ARG A 39 -1.922 -6.543 19.028 1.00 2.77 N ATOM 512 NH2 ARG A 39 0.187 -6.228 19.876 1.00 3.79 N ATOM 0 H ARG A 39 -0.445 -1.227 14.867 1.00 0.61 H new ATOM 0 HA ARG A 39 -0.661 -2.785 13.246 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -2.709 -4.224 14.920 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -1.599 -4.883 13.735 1.00 0.96 H new ATOM 0 HG2 ARG A 39 0.274 -4.644 15.164 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -0.534 -3.475 16.189 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -2.156 -5.313 16.860 1.00 1.47 H new ATOM 0 HD3 ARG A 39 -1.148 -6.444 15.979 1.00 1.47 H new ATOM 0 HE ARG A 39 0.701 -5.332 17.610 1.00 2.18 H new ATOM 0 HH11 ARG A 39 -2.585 -6.471 18.256 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -2.223 -6.925 19.924 1.00 2.77 H new ATOM 0 HH21 ARG A 39 1.150 -5.914 19.759 1.00 3.79 H new ATOM 0 HH22 ARG A 39 -0.120 -6.611 20.770 1.00 3.79 H new ATOM 526 N GLN A 40 -2.893 -1.007 13.021 1.00 0.58 N ATOM 527 CA GLN A 40 -4.015 -0.372 12.375 1.00 0.73 C ATOM 528 C GLN A 40 -3.940 -0.421 10.881 1.00 0.81 C ATOM 529 O GLN A 40 -2.876 -0.531 10.273 1.00 0.69 O ATOM 530 CB GLN A 40 -4.153 1.076 12.814 1.00 0.75 C ATOM 531 CG GLN A 40 -2.835 1.796 12.903 1.00 0.66 C ATOM 532 CD GLN A 40 -2.705 2.860 11.846 1.00 0.83 C ATOM 533 OE1 GLN A 40 -1.993 3.852 12.014 1.00 0.96 O ATOM 534 NE2 GLN A 40 -3.431 2.669 10.769 1.00 0.92 N ATOM 0 H GLN A 40 -2.229 -0.346 13.425 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.891 -0.942 12.685 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -4.800 1.602 12.112 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -4.644 1.109 13.787 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -2.735 2.250 13.889 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -2.021 1.078 12.798 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -4.003 1.829 10.682 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -3.423 3.361 10.019 1.00 0.92 H new ATOM 543 N THR A 41 -5.112 -0.322 10.319 1.00 1.04 N ATOM 544 CA THR A 41 -5.284 -0.298 8.892 1.00 1.19 C ATOM 545 C THR A 41 -6.079 0.931 8.480 1.00 1.50 C ATOM 546 O THR A 41 -6.903 1.435 9.247 1.00 1.70 O ATOM 547 CB THR A 41 -6.013 -1.552 8.415 1.00 1.56 C ATOM 548 OG1 THR A 41 -5.644 -2.669 9.238 1.00 1.60 O ATOM 549 CG2 THR A 41 -5.641 -1.832 6.977 1.00 1.56 C ATOM 0 H THR A 41 -5.984 -0.255 10.843 1.00 1.04 H new ATOM 0 HA THR A 41 -4.296 -0.265 8.433 1.00 1.19 H new ATOM 0 HB THR A 41 -7.089 -1.396 8.487 1.00 1.56 H new ATOM 0 HG1 THR A 41 -4.945 -3.189 8.789 1.00 1.60 H new ATOM 0 HG21 THR A 41 -6.160 -2.727 6.634 1.00 1.56 H new ATOM 0 HG22 THR A 41 -5.929 -0.985 6.355 1.00 1.56 H new ATOM 0 HG23 THR A 41 -4.565 -1.987 6.903 1.00 1.56 H new ATOM 557 N GLN A 42 -5.822 1.418 7.280 1.00 1.61 N ATOM 558 CA GLN A 42 -6.482 2.598 6.771 1.00 2.03 C ATOM 559 C GLN A 42 -7.158 2.253 5.461 1.00 2.31 C ATOM 560 O GLN A 42 -6.762 1.310 4.777 1.00 2.17 O ATOM 561 CB GLN A 42 -5.488 3.744 6.510 1.00 1.99 C ATOM 562 CG GLN A 42 -4.335 3.859 7.501 1.00 1.87 C ATOM 563 CD GLN A 42 -3.341 2.723 7.365 1.00 1.29 C ATOM 564 OE1 GLN A 42 -2.656 2.355 8.310 1.00 1.50 O ATOM 565 NE2 GLN A 42 -3.277 2.137 6.184 1.00 0.99 N ATOM 0 H GLN A 42 -5.150 1.004 6.634 1.00 1.61 H new ATOM 0 HA GLN A 42 -7.202 2.927 7.520 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -5.072 3.619 5.510 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -6.038 4.685 6.511 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -3.821 4.808 7.348 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -4.732 3.871 8.516 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -3.862 2.469 5.417 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -2.642 1.352 6.038 1.00 0.99 H new ATOM 574 N TRP A 43 -8.164 3.029 5.118 1.00 2.83 N ATOM 575 CA TRP A 43 -8.863 2.876 3.856 1.00 3.22 C ATOM 576 C TRP A 43 -8.141 3.630 2.758 1.00 3.14 C ATOM 577 O TRP A 43 -8.399 3.438 1.571 1.00 3.36 O ATOM 578 CB TRP A 43 -10.279 3.396 3.983 1.00 3.86 C ATOM 579 CG TRP A 43 -11.265 2.329 4.331 1.00 4.23 C ATOM 580 CD1 TRP A 43 -11.803 2.084 5.559 1.00 4.68 C ATOM 581 CD2 TRP A 43 -11.815 1.349 3.448 1.00 4.55 C ATOM 582 NE1 TRP A 43 -12.659 1.015 5.494 1.00 5.03 N ATOM 583 CE2 TRP A 43 -12.686 0.547 4.207 1.00 4.98 C ATOM 584 CE3 TRP A 43 -11.658 1.074 2.090 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -13.399 -0.514 3.651 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -12.365 0.024 1.538 1.00 5.64 C ATOM 587 CH2 TRP A 43 -13.227 -0.759 2.317 1.00 5.89 C ATOM 0 H TRP A 43 -8.521 3.783 5.704 1.00 2.83 H new ATOM 0 HA TRP A 43 -8.889 1.817 3.600 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -10.308 4.172 4.748 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -10.574 3.863 3.043 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -11.587 2.650 6.453 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -13.189 0.631 6.276 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -10.996 1.671 1.481 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -14.062 -1.119 4.251 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -12.251 -0.198 0.487 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -13.766 -1.572 1.854 1.00 5.89 H new ATOM 598 N ASP A 44 -7.267 4.516 3.187 1.00 2.95 N ATOM 599 CA ASP A 44 -6.429 5.293 2.278 1.00 3.01 C ATOM 600 C ASP A 44 -5.243 4.458 1.806 1.00 2.38 C ATOM 601 O ASP A 44 -4.324 4.175 2.578 1.00 1.93 O ATOM 602 CB ASP A 44 -5.939 6.575 2.962 1.00 3.23 C ATOM 603 CG ASP A 44 -4.986 7.381 2.097 1.00 3.54 C ATOM 604 OD1 ASP A 44 -5.459 8.132 1.217 1.00 3.97 O ATOM 605 OD2 ASP A 44 -3.758 7.290 2.309 1.00 3.59 O ATOM 0 H ASP A 44 -7.112 4.723 4.174 1.00 2.95 H new ATOM 0 HA ASP A 44 -7.027 5.571 1.410 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -6.798 7.194 3.220 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -5.441 6.315 3.896 1.00 3.23 H new ATOM 610 N PRO A 45 -5.267 4.040 0.532 1.00 2.70 N ATOM 611 CA PRO A 45 -4.240 3.204 -0.065 1.00 2.44 C ATOM 612 C PRO A 45 -3.171 4.031 -0.783 1.00 1.68 C ATOM 613 O PRO A 45 -3.421 4.602 -1.844 1.00 2.18 O ATOM 614 CB PRO A 45 -5.043 2.364 -1.070 1.00 3.51 C ATOM 615 CG PRO A 45 -6.337 3.093 -1.294 1.00 4.20 C ATOM 616 CD PRO A 45 -6.307 4.340 -0.451 1.00 3.68 C ATOM 0 HA PRO A 45 -3.691 2.616 0.671 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -4.495 2.249 -2.005 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -5.224 1.362 -0.681 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -6.457 3.345 -2.348 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -7.184 2.464 -1.018 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -6.063 5.222 -1.042 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -7.269 4.531 0.024 1.00 3.68 H new ATOM 624 N PRO A 46 -1.965 4.112 -0.205 1.00 1.32 N ATOM 625 CA PRO A 46 -0.882 4.939 -0.738 1.00 1.46 C ATOM 626 C PRO A 46 -0.239 4.363 -1.999 1.00 1.11 C ATOM 627 O PRO A 46 -0.382 4.927 -3.084 1.00 1.33 O ATOM 628 CB PRO A 46 0.150 4.986 0.402 1.00 2.51 C ATOM 629 CG PRO A 46 -0.507 4.334 1.579 1.00 2.77 C ATOM 630 CD PRO A 46 -1.562 3.422 1.023 1.00 2.16 C ATOM 0 HA PRO A 46 -1.259 5.917 -1.038 1.00 1.46 H new ATOM 0 HB2 PRO A 46 1.063 4.460 0.124 1.00 2.51 H new ATOM 0 HB3 PRO A 46 0.431 6.014 0.632 1.00 2.51 H new ATOM 0 HG2 PRO A 46 0.219 3.774 2.168 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -0.948 5.080 2.241 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -1.170 2.426 0.818 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -2.397 3.300 1.713 1.00 2.16 H new ATOM 638 N THR A 47 0.412 3.210 -1.856 1.00 0.89 N ATOM 639 CA THR A 47 1.329 2.685 -2.852 1.00 1.13 C ATOM 640 C THR A 47 1.840 1.362 -2.380 1.00 1.14 C ATOM 641 O THR A 47 2.224 1.205 -1.230 1.00 1.87 O ATOM 642 CB THR A 47 2.537 3.623 -3.120 1.00 1.77 C ATOM 643 OG1 THR A 47 2.845 4.403 -1.954 1.00 2.46 O ATOM 644 CG2 THR A 47 2.285 4.544 -4.301 1.00 2.43 C ATOM 0 H THR A 47 0.313 2.612 -1.036 1.00 0.89 H new ATOM 0 HA THR A 47 0.778 2.594 -3.788 1.00 1.13 H new ATOM 0 HB THR A 47 3.388 2.986 -3.361 1.00 1.77 H new ATOM 0 HG1 THR A 47 3.610 4.986 -2.143 1.00 2.46 H new ATOM 0 HG21 THR A 47 3.154 5.184 -4.455 1.00 2.43 H new ATOM 0 HG22 THR A 47 2.110 3.948 -5.197 1.00 2.43 H new ATOM 0 HG23 THR A 47 1.410 5.162 -4.100 1.00 2.43 H new ATOM 652 N TRP A 48 1.812 0.425 -3.288 1.00 1.17 N ATOM 653 CA TRP A 48 2.229 -0.941 -3.049 1.00 1.56 C ATOM 654 C TRP A 48 3.738 -1.010 -2.864 1.00 1.48 C ATOM 655 O TRP A 48 4.310 -2.036 -2.505 1.00 2.04 O ATOM 656 CB TRP A 48 1.771 -1.735 -4.248 1.00 2.04 C ATOM 657 CG TRP A 48 2.085 -3.204 -4.201 1.00 2.58 C ATOM 658 CD1 TRP A 48 1.724 -4.086 -3.226 1.00 3.01 C ATOM 659 CD2 TRP A 48 2.801 -3.964 -5.181 1.00 3.21 C ATOM 660 NE1 TRP A 48 2.180 -5.345 -3.532 1.00 3.46 N ATOM 661 CE2 TRP A 48 2.843 -5.296 -4.727 1.00 3.56 C ATOM 662 CE3 TRP A 48 3.413 -3.646 -6.397 1.00 3.92 C ATOM 663 CZ2 TRP A 48 3.472 -6.307 -5.446 1.00 4.28 C ATOM 664 CZ3 TRP A 48 4.036 -4.652 -7.109 1.00 4.82 C ATOM 665 CH2 TRP A 48 4.061 -5.969 -6.632 1.00 4.88 C ATOM 0 H TRP A 48 1.491 0.589 -4.242 1.00 1.17 H new ATOM 0 HA TRP A 48 1.793 -1.346 -2.136 1.00 1.56 H new ATOM 0 HB2 TRP A 48 0.693 -1.613 -4.354 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.229 -1.310 -5.141 1.00 2.04 H new ATOM 0 HD1 TRP A 48 1.161 -3.831 -2.340 1.00 3.01 H new ATOM 0 HE1 TRP A 48 2.046 -6.180 -2.961 1.00 3.46 H new ATOM 0 HE3 TRP A 48 3.399 -2.633 -6.772 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 3.494 -7.323 -5.080 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 4.512 -4.419 -8.050 1.00 4.82 H new ATOM 0 HH2 TRP A 48 4.556 -6.733 -7.213 1.00 4.88 H new ATOM 676 N GLU A 49 4.352 0.116 -3.134 1.00 1.05 N ATOM 677 CA GLU A 49 5.771 0.308 -2.959 1.00 1.17 C ATOM 678 C GLU A 49 6.061 0.848 -1.576 1.00 1.71 C ATOM 679 O GLU A 49 6.815 0.274 -0.798 1.00 2.32 O ATOM 680 CB GLU A 49 6.244 1.286 -4.016 1.00 1.18 C ATOM 681 CG GLU A 49 6.013 0.819 -5.441 1.00 1.62 C ATOM 682 CD GLU A 49 5.580 1.951 -6.351 1.00 2.47 C ATOM 683 OE1 GLU A 49 6.445 2.766 -6.741 1.00 2.83 O ATOM 684 OE2 GLU A 49 4.378 2.036 -6.677 1.00 3.23 O ATOM 0 H GLU A 49 3.869 0.942 -3.489 1.00 1.05 H new ATOM 0 HA GLU A 49 6.295 -0.642 -3.063 1.00 1.17 H new ATOM 0 HB2 GLU A 49 5.733 2.238 -3.870 1.00 1.18 H new ATOM 0 HB3 GLU A 49 7.309 1.471 -3.874 1.00 1.18 H new ATOM 0 HG2 GLU A 49 6.929 0.374 -5.829 1.00 1.62 H new ATOM 0 HG3 GLU A 49 5.252 0.039 -5.447 1.00 1.62 H new