USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 324 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 35 HIS : no HE2:sc= -0.772 K(o=-1.4,f=-4.4) USER MOD Set 1.2: A 38 THR OG1 : rot -176:sc= 0.429 USER MOD Set 1.3: A 40 GLN : amide:sc= -1.07 X(o=-1.4,f=-1.2) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -26:sc= 0.137 USER MOD Single : A 20 ASN :FLIP amide:sc= -5.72! C(o=-6.5!,f=-5.7!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= -0.244 USER MOD Single : A 41 THR OG1 : rot 57:sc= 0.136 USER MOD Single : A 42 GLN : amide:sc= -3.93! C(o=-3.9!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 4 -10.740 4.741 4.192 1.00 0.96 N ATOM 34 CA LEU A 4 -11.020 5.205 2.839 1.00 0.86 C ATOM 35 C LEU A 4 -10.985 4.041 1.859 1.00 0.82 C ATOM 36 O LEU A 4 -10.139 3.153 1.977 1.00 0.85 O ATOM 37 CB LEU A 4 -10.019 6.291 2.430 1.00 0.92 C ATOM 38 CG LEU A 4 -10.223 7.638 3.131 1.00 1.26 C ATOM 39 CD1 LEU A 4 -9.252 8.673 2.600 1.00 1.58 C ATOM 40 CD2 LEU A 4 -11.650 8.126 2.948 1.00 1.70 C ATOM 0 HA LEU A 4 -12.021 5.637 2.819 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.010 5.935 2.640 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -10.086 6.442 1.353 1.00 0.92 H new ATOM 0 HG LEU A 4 -10.034 7.495 4.195 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -9.415 9.621 3.112 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -8.230 8.337 2.775 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -9.411 8.806 1.530 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -11.775 9.084 3.453 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -11.860 8.246 1.885 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -12.341 7.399 3.374 1.00 1.70 H new ATOM 52 N PRO A 5 -11.888 4.060 0.863 1.00 0.84 N ATOM 53 CA PRO A 5 -12.121 2.925 -0.050 1.00 0.88 C ATOM 54 C PRO A 5 -10.900 2.559 -0.898 1.00 0.82 C ATOM 55 O PRO A 5 -10.033 3.395 -1.162 1.00 0.76 O ATOM 56 CB PRO A 5 -13.259 3.423 -0.949 1.00 0.96 C ATOM 57 CG PRO A 5 -13.204 4.906 -0.853 1.00 1.16 C ATOM 58 CD PRO A 5 -12.763 5.202 0.545 1.00 0.91 C ATOM 0 HA PRO A 5 -12.348 2.015 0.505 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.124 3.089 -1.978 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.223 3.041 -0.613 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -12.506 5.320 -1.580 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -14.179 5.349 -1.059 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.229 6.150 0.608 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.608 5.266 1.230 1.00 0.91 H new ATOM 66 N PRO A 6 -10.840 1.285 -1.340 1.00 0.86 N ATOM 67 CA PRO A 6 -9.699 0.734 -2.087 1.00 0.80 C ATOM 68 C PRO A 6 -9.485 1.397 -3.448 1.00 0.73 C ATOM 69 O PRO A 6 -10.435 1.768 -4.137 1.00 0.80 O ATOM 70 CB PRO A 6 -10.064 -0.746 -2.273 1.00 0.91 C ATOM 71 CG PRO A 6 -11.125 -1.014 -1.265 1.00 1.16 C ATOM 72 CD PRO A 6 -11.882 0.269 -1.128 1.00 0.99 C ATOM 0 HA PRO A 6 -8.766 0.900 -1.549 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -10.423 -0.939 -3.284 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -9.198 -1.388 -2.114 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -11.780 -1.823 -1.590 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -10.692 -1.318 -0.312 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -12.681 0.348 -1.866 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -12.345 0.363 -0.146 1.00 0.99 H new ATOM 80 N PRO A 7 -8.208 1.544 -3.831 1.00 0.63 N ATOM 81 CA PRO A 7 -7.781 2.167 -5.085 1.00 0.58 C ATOM 82 C PRO A 7 -7.829 1.221 -6.280 1.00 0.60 C ATOM 83 O PRO A 7 -7.749 -0.001 -6.129 1.00 0.64 O ATOM 84 CB PRO A 7 -6.306 2.521 -4.816 1.00 0.51 C ATOM 85 CG PRO A 7 -6.067 2.204 -3.379 1.00 0.54 C ATOM 86 CD PRO A 7 -7.051 1.136 -3.043 1.00 0.60 C ATOM 0 HA PRO A 7 -8.431 3.004 -5.339 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -5.642 1.944 -5.459 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -6.113 3.574 -5.021 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.045 1.862 -3.216 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -6.212 3.084 -2.753 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.693 0.146 -3.324 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.273 1.104 -1.976 1.00 0.60 H new ATOM 94 N SER A 8 -7.954 1.798 -7.463 1.00 0.63 N ATOM 95 CA SER A 8 -7.627 1.104 -8.687 1.00 0.67 C ATOM 96 C SER A 8 -6.145 1.359 -8.927 1.00 0.57 C ATOM 97 O SER A 8 -5.663 2.447 -8.608 1.00 0.50 O ATOM 98 CB SER A 8 -8.488 1.647 -9.825 1.00 0.80 C ATOM 99 OG SER A 8 -9.864 1.583 -9.479 1.00 1.57 O ATOM 0 H SER A 8 -8.283 2.754 -7.597 1.00 0.63 H new ATOM 0 HA SER A 8 -7.822 0.033 -8.628 1.00 0.67 H new ATOM 0 HB2 SER A 8 -8.208 2.678 -10.041 1.00 0.80 H new ATOM 0 HB3 SER A 8 -8.308 1.071 -10.733 1.00 0.80 H new ATOM 0 HG SER A 8 -10.404 1.936 -10.217 1.00 1.57 H new ATOM 105 N PRO A 9 -5.387 0.389 -9.467 1.00 0.62 N ATOM 106 CA PRO A 9 -3.927 0.434 -9.348 1.00 0.57 C ATOM 107 C PRO A 9 -3.300 1.637 -10.048 1.00 0.49 C ATOM 108 O PRO A 9 -3.615 1.951 -11.197 1.00 0.61 O ATOM 109 CB PRO A 9 -3.479 -0.865 -10.027 1.00 0.79 C ATOM 110 CG PRO A 9 -4.617 -1.262 -10.907 1.00 0.96 C ATOM 111 CD PRO A 9 -5.861 -0.782 -10.218 1.00 0.81 C ATOM 0 HA PRO A 9 -3.617 0.529 -8.308 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -2.568 -0.712 -10.606 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -3.262 -1.639 -9.291 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -4.521 -0.813 -11.896 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -4.642 -2.342 -11.049 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -6.641 -0.516 -10.931 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -6.278 -1.544 -9.559 1.00 0.81 H new ATOM 119 N PRO A 10 -2.391 2.315 -9.333 1.00 0.44 N ATOM 120 CA PRO A 10 -1.621 3.450 -9.821 1.00 0.52 C ATOM 121 C PRO A 10 -0.265 3.064 -10.400 1.00 0.51 C ATOM 122 O PRO A 10 0.324 2.052 -10.020 1.00 0.50 O ATOM 123 CB PRO A 10 -1.430 4.300 -8.557 1.00 0.67 C ATOM 124 CG PRO A 10 -1.813 3.427 -7.396 1.00 0.72 C ATOM 125 CD PRO A 10 -2.058 2.046 -7.939 1.00 0.56 C ATOM 0 HA PRO A 10 -2.132 3.955 -10.641 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.397 4.635 -8.467 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -2.053 5.194 -8.593 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.020 3.411 -6.649 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -2.707 3.811 -6.904 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.177 1.411 -7.847 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -2.871 1.542 -7.417 1.00 0.56 H new ATOM 133 N ALA A 11 0.238 3.896 -11.298 1.00 0.69 N ATOM 134 CA ALA A 11 1.628 3.821 -11.719 1.00 0.81 C ATOM 135 C ALA A 11 2.507 4.438 -10.635 1.00 0.71 C ATOM 136 O ALA A 11 3.642 4.025 -10.417 1.00 0.74 O ATOM 137 CB ALA A 11 1.825 4.533 -13.048 1.00 1.07 C ATOM 0 H ALA A 11 -0.299 4.635 -11.752 1.00 0.69 H new ATOM 0 HA ALA A 11 1.910 2.778 -11.861 1.00 0.81 H new ATOM 0 HB1 ALA A 11 2.871 4.465 -13.345 1.00 1.07 H new ATOM 0 HB2 ALA A 11 1.201 4.064 -13.808 1.00 1.07 H new ATOM 0 HB3 ALA A 11 1.544 5.581 -12.944 1.00 1.07 H new ATOM 143 N ALA A 12 1.939 5.428 -9.957 1.00 0.69 N ATOM 144 CA ALA A 12 2.602 6.150 -8.870 1.00 0.69 C ATOM 145 C ALA A 12 2.902 5.257 -7.664 1.00 0.49 C ATOM 146 O ALA A 12 3.727 5.600 -6.824 1.00 0.53 O ATOM 147 CB ALA A 12 1.754 7.338 -8.444 1.00 0.87 C ATOM 0 H ALA A 12 0.993 5.759 -10.147 1.00 0.69 H new ATOM 0 HA ALA A 12 3.561 6.498 -9.253 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.254 7.870 -7.635 1.00 0.87 H new ATOM 0 HB2 ALA A 12 1.618 8.010 -9.291 1.00 0.87 H new ATOM 0 HB3 ALA A 12 0.781 6.986 -8.100 1.00 0.87 H new ATOM 153 N ALA A 13 2.226 4.119 -7.599 1.00 0.39 N ATOM 154 CA ALA A 13 2.176 3.278 -6.395 1.00 0.49 C ATOM 155 C ALA A 13 3.555 2.874 -5.868 1.00 0.62 C ATOM 156 O ALA A 13 3.731 2.704 -4.667 1.00 0.82 O ATOM 157 CB ALA A 13 1.354 2.030 -6.669 1.00 0.58 C ATOM 0 H ALA A 13 1.690 3.744 -8.382 1.00 0.39 H new ATOM 0 HA ALA A 13 1.710 3.885 -5.619 1.00 0.49 H new ATOM 0 HB1 ALA A 13 1.321 1.412 -5.772 1.00 0.58 H new ATOM 0 HB2 ALA A 13 0.340 2.316 -6.949 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.810 1.466 -7.483 1.00 0.58 H new ATOM 163 N THR A 14 4.526 2.740 -6.754 1.00 0.64 N ATOM 164 CA THR A 14 5.836 2.217 -6.384 1.00 0.88 C ATOM 165 C THR A 14 6.631 3.220 -5.537 1.00 0.81 C ATOM 166 O THR A 14 7.589 2.835 -4.864 1.00 1.02 O ATOM 167 CB THR A 14 6.664 1.811 -7.625 1.00 1.09 C ATOM 168 OG1 THR A 14 7.880 1.168 -7.216 1.00 1.44 O ATOM 169 CG2 THR A 14 6.991 3.020 -8.494 1.00 1.05 C ATOM 0 H THR A 14 4.435 2.986 -7.740 1.00 0.64 H new ATOM 0 HA THR A 14 5.651 1.326 -5.784 1.00 0.88 H new ATOM 0 HB THR A 14 6.064 1.118 -8.215 1.00 1.09 H new ATOM 0 HG1 THR A 14 8.127 1.475 -6.319 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.574 2.700 -9.358 1.00 1.05 H new ATOM 0 HG22 THR A 14 6.065 3.486 -8.833 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.568 3.740 -7.914 1.00 1.05 H new ATOM 177 N ILE A 15 6.267 4.502 -5.631 1.00 0.60 N ATOM 178 CA ILE A 15 6.967 5.585 -4.946 1.00 0.63 C ATOM 179 C ILE A 15 7.034 5.389 -3.409 1.00 0.74 C ATOM 180 O ILE A 15 6.679 4.338 -2.878 1.00 1.22 O ATOM 181 CB ILE A 15 6.291 6.940 -5.284 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.283 8.102 -5.166 1.00 0.71 C ATOM 183 CG2 ILE A 15 5.076 7.178 -4.397 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.459 7.978 -6.104 1.00 0.79 C ATOM 0 H ILE A 15 5.473 4.816 -6.189 1.00 0.60 H new ATOM 0 HA ILE A 15 7.996 5.579 -5.305 1.00 0.63 H new ATOM 0 HB ILE A 15 5.954 6.891 -6.320 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.762 9.038 -5.369 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.649 8.156 -4.141 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.620 8.134 -4.654 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.352 6.378 -4.550 1.00 0.65 H new ATOM 0 HG23 ILE A 15 5.386 7.193 -3.352 1.00 0.65 H new ATOM 0 HD11 ILE A 15 9.123 8.832 -5.970 1.00 0.79 H new ATOM 0 HD12 ILE A 15 9.002 7.058 -5.887 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.102 7.954 -7.134 1.00 0.79 H new ATOM 196 N VAL A 16 7.469 6.432 -2.717 1.00 0.91 N ATOM 197 CA VAL A 16 7.744 6.392 -1.277 1.00 1.01 C ATOM 198 C VAL A 16 6.463 6.207 -0.466 1.00 0.88 C ATOM 199 O VAL A 16 5.362 6.467 -0.953 1.00 0.96 O ATOM 200 CB VAL A 16 8.462 7.687 -0.839 1.00 1.34 C ATOM 201 CG1 VAL A 16 9.065 7.530 0.541 1.00 1.47 C ATOM 202 CG2 VAL A 16 9.540 8.054 -1.842 1.00 1.56 C ATOM 0 H VAL A 16 7.645 7.344 -3.139 1.00 0.91 H new ATOM 0 HA VAL A 16 8.390 5.535 -1.085 1.00 1.01 H new ATOM 0 HB VAL A 16 7.725 8.489 -0.801 1.00 1.34 H new ATOM 0 HG11 VAL A 16 9.565 8.455 0.827 1.00 1.47 H new ATOM 0 HG12 VAL A 16 8.276 7.307 1.259 1.00 1.47 H new ATOM 0 HG13 VAL A 16 9.788 6.715 0.531 1.00 1.47 H new ATOM 0 HG21 VAL A 16 10.039 8.969 -1.522 1.00 1.56 H new ATOM 0 HG22 VAL A 16 10.269 7.246 -1.905 1.00 1.56 H new ATOM 0 HG23 VAL A 16 9.088 8.211 -2.821 1.00 1.56 H new ATOM 212 N LEU A 17 6.620 5.775 0.780 1.00 0.81 N ATOM 213 CA LEU A 17 5.488 5.453 1.630 1.00 0.72 C ATOM 214 C LEU A 17 5.480 6.297 2.905 1.00 0.69 C ATOM 215 O LEU A 17 6.476 6.366 3.628 1.00 0.77 O ATOM 216 CB LEU A 17 5.564 3.968 2.012 1.00 0.81 C ATOM 217 CG LEU A 17 4.877 2.991 1.047 1.00 1.50 C ATOM 218 CD1 LEU A 17 5.680 2.833 -0.233 1.00 1.79 C ATOM 219 CD2 LEU A 17 4.668 1.642 1.709 1.00 2.36 C ATOM 0 H LEU A 17 7.529 5.640 1.223 1.00 0.81 H new ATOM 0 HA LEU A 17 4.573 5.668 1.078 1.00 0.72 H new ATOM 0 HB2 LEU A 17 6.614 3.688 2.096 1.00 0.81 H new ATOM 0 HB3 LEU A 17 5.121 3.844 3.000 1.00 0.81 H new ATOM 0 HG LEU A 17 3.903 3.406 0.789 1.00 1.50 H new ATOM 0 HD11 LEU A 17 5.171 2.136 -0.898 1.00 1.79 H new ATOM 0 HD12 LEU A 17 5.774 3.801 -0.725 1.00 1.79 H new ATOM 0 HD13 LEU A 17 6.672 2.449 0.005 1.00 1.79 H new ATOM 0 HD21 LEU A 17 4.180 0.965 1.008 1.00 2.36 H new ATOM 0 HD22 LEU A 17 5.632 1.227 2.003 1.00 2.36 H new ATOM 0 HD23 LEU A 17 4.041 1.763 2.592 1.00 2.36 H new ATOM 231 N PRO A 18 4.348 6.972 3.168 1.00 0.71 N ATOM 232 CA PRO A 18 4.063 7.660 4.418 1.00 0.72 C ATOM 233 C PRO A 18 3.025 6.914 5.278 1.00 0.58 C ATOM 234 O PRO A 18 2.440 5.922 4.838 1.00 0.60 O ATOM 235 CB PRO A 18 3.483 8.970 3.890 1.00 0.92 C ATOM 236 CG PRO A 18 2.776 8.598 2.618 1.00 1.14 C ATOM 237 CD PRO A 18 3.275 7.227 2.211 1.00 0.91 C ATOM 0 HA PRO A 18 4.930 7.760 5.071 1.00 0.72 H new ATOM 0 HB2 PRO A 18 2.795 9.415 4.609 1.00 0.92 H new ATOM 0 HB3 PRO A 18 4.268 9.703 3.705 1.00 0.92 H new ATOM 0 HG2 PRO A 18 1.696 8.585 2.768 1.00 1.14 H new ATOM 0 HG3 PRO A 18 2.981 9.329 1.836 1.00 1.14 H new ATOM 0 HD2 PRO A 18 2.488 6.475 2.276 1.00 0.91 H new ATOM 0 HD3 PRO A 18 3.640 7.218 1.184 1.00 0.91 H new ATOM 245 N PRO A 19 2.767 7.401 6.509 1.00 0.57 N ATOM 246 CA PRO A 19 1.820 6.781 7.456 1.00 0.60 C ATOM 247 C PRO A 19 0.397 6.654 6.927 1.00 0.57 C ATOM 248 O PRO A 19 -0.394 5.856 7.428 1.00 0.62 O ATOM 249 CB PRO A 19 1.822 7.763 8.612 1.00 0.75 C ATOM 250 CG PRO A 19 3.156 8.369 8.571 1.00 0.80 C ATOM 251 CD PRO A 19 3.408 8.582 7.117 1.00 0.67 C ATOM 0 HA PRO A 19 2.122 5.760 7.691 1.00 0.60 H new ATOM 0 HB2 PRO A 19 1.040 8.514 8.497 1.00 0.75 H new ATOM 0 HB3 PRO A 19 1.643 7.259 9.562 1.00 0.75 H new ATOM 0 HG2 PRO A 19 3.185 9.308 9.123 1.00 0.80 H new ATOM 0 HG3 PRO A 19 3.906 7.714 9.015 1.00 0.80 H new ATOM 0 HD2 PRO A 19 2.967 9.513 6.760 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.473 8.627 6.892 1.00 0.67 H new ATOM 259 N ASN A 20 0.077 7.469 5.936 1.00 0.58 N ATOM 260 CA ASN A 20 -1.262 7.493 5.334 1.00 0.67 C ATOM 261 C ASN A 20 -1.622 6.166 4.682 1.00 0.59 C ATOM 262 O ASN A 20 -2.769 5.961 4.282 1.00 0.71 O ATOM 263 CB ASN A 20 -1.414 8.609 4.297 1.00 0.82 C ATOM 264 CG ASN A 20 -1.144 9.988 4.848 1.00 0.98 C ATOM 265 OD1 ASN A 20 -1.821 10.962 4.289 1.00 1.23 O flip ATOM 266 ND2 ASN A 20 -0.338 10.173 5.755 1.00 1.35 N flip ATOM 0 H ASN A 20 0.730 8.134 5.521 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.947 7.682 6.161 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -0.732 8.418 3.468 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.425 8.581 3.891 1.00 0.82 H new ATOM 0 HD21 ASN A 20 0.165 9.383 6.159 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -0.172 11.117 6.105 1.00 1.35 H new ATOM 273 N TRP A 21 -0.649 5.286 4.515 1.00 0.46 N ATOM 274 CA TRP A 21 -0.931 3.990 3.959 1.00 0.45 C ATOM 275 C TRP A 21 -1.563 3.135 5.040 1.00 0.41 C ATOM 276 O TRP A 21 -1.242 3.252 6.222 1.00 0.49 O ATOM 277 CB TRP A 21 0.352 3.330 3.450 1.00 0.58 C ATOM 278 CG TRP A 21 0.299 2.913 2.014 1.00 0.82 C ATOM 279 CD1 TRP A 21 -0.378 1.855 1.501 1.00 1.72 C ATOM 280 CD2 TRP A 21 0.980 3.524 0.912 1.00 1.34 C ATOM 281 NE1 TRP A 21 -0.193 1.784 0.144 1.00 1.93 N ATOM 282 CE2 TRP A 21 0.645 2.792 -0.241 1.00 1.61 C ATOM 283 CE3 TRP A 21 1.831 4.620 0.786 1.00 2.36 C ATOM 284 CZ2 TRP A 21 1.132 3.121 -1.501 1.00 2.22 C ATOM 285 CZ3 TRP A 21 2.318 4.945 -0.467 1.00 3.15 C ATOM 286 CH2 TRP A 21 1.966 4.198 -1.595 1.00 2.92 C ATOM 0 H TRP A 21 0.329 5.450 4.756 1.00 0.46 H new ATOM 0 HA TRP A 21 -1.612 4.094 3.114 1.00 0.45 H new ATOM 0 HB2 TRP A 21 1.182 4.023 3.585 1.00 0.58 H new ATOM 0 HB3 TRP A 21 0.565 2.454 4.063 1.00 0.58 H new ATOM 0 HD1 TRP A 21 -0.977 1.167 2.079 1.00 1.72 H new ATOM 0 HE1 TRP A 21 -0.613 1.092 -0.477 1.00 1.93 H new ATOM 0 HE3 TRP A 21 2.105 5.205 1.651 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 0.860 2.546 -2.374 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 2.981 5.790 -0.576 1.00 3.15 H new ATOM 0 HH2 TRP A 21 2.362 4.478 -2.560 1.00 2.92 H new ATOM 297 N LYS A 22 -2.450 2.279 4.616 1.00 0.41 N ATOM 298 CA LYS A 22 -3.246 1.478 5.527 1.00 0.43 C ATOM 299 C LYS A 22 -3.174 0.008 5.181 1.00 0.46 C ATOM 300 O LYS A 22 -2.636 -0.378 4.143 1.00 0.50 O ATOM 301 CB LYS A 22 -4.702 1.914 5.495 1.00 0.50 C ATOM 302 CG LYS A 22 -4.917 3.290 6.084 1.00 0.82 C ATOM 303 CD LYS A 22 -4.594 3.279 7.565 1.00 0.86 C ATOM 304 CE LYS A 22 -5.843 3.132 8.408 1.00 1.54 C ATOM 305 NZ LYS A 22 -5.531 3.012 9.856 1.00 2.06 N ATOM 0 H LYS A 22 -2.648 2.111 3.630 1.00 0.41 H new ATOM 0 HA LYS A 22 -2.835 1.630 6.525 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.056 1.906 4.464 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.305 1.191 6.044 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.286 4.016 5.572 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -5.950 3.602 5.932 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -3.909 2.459 7.782 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -4.081 4.202 7.833 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -6.491 3.994 8.248 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -6.397 2.251 8.083 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -6.415 2.913 10.395 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -4.934 2.175 10.014 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -5.025 3.863 10.174 1.00 2.06 H new ATOM 319 N THR A 23 -3.750 -0.788 6.053 1.00 0.52 N ATOM 320 CA THR A 23 -3.802 -2.226 5.885 1.00 0.59 C ATOM 321 C THR A 23 -5.230 -2.732 5.969 1.00 0.61 C ATOM 322 O THR A 23 -5.965 -2.425 6.914 1.00 0.75 O ATOM 323 CB THR A 23 -2.941 -2.927 6.942 1.00 0.73 C ATOM 324 OG1 THR A 23 -3.084 -2.275 8.211 1.00 0.84 O ATOM 325 CG2 THR A 23 -1.499 -2.907 6.510 1.00 0.79 C ATOM 0 H THR A 23 -4.200 -0.455 6.906 1.00 0.52 H new ATOM 0 HA THR A 23 -3.407 -2.458 4.896 1.00 0.59 H new ATOM 0 HB THR A 23 -3.272 -3.960 7.044 1.00 0.73 H new ATOM 0 HG1 THR A 23 -2.531 -2.733 8.878 1.00 0.84 H new ATOM 0 HG21 THR A 23 -0.887 -3.405 7.262 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.397 -3.426 5.557 1.00 0.79 H new ATOM 0 HG23 THR A 23 -1.167 -1.875 6.398 1.00 0.79 H new ATOM 333 N ALA A 24 -5.616 -3.490 4.966 1.00 0.56 N ATOM 334 CA ALA A 24 -6.931 -4.100 4.915 1.00 0.58 C ATOM 335 C ALA A 24 -6.930 -5.204 3.885 1.00 0.50 C ATOM 336 O ALA A 24 -5.935 -5.415 3.198 1.00 0.49 O ATOM 337 CB ALA A 24 -8.003 -3.077 4.583 1.00 0.67 C ATOM 0 H ALA A 24 -5.027 -3.702 4.160 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.160 -4.512 5.898 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -8.976 -3.567 4.553 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -8.012 -2.299 5.346 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -7.791 -2.630 3.612 1.00 0.67 H new ATOM 343 N ARG A 25 -8.036 -5.897 3.771 1.00 0.51 N ATOM 344 CA ARG A 25 -8.138 -7.025 2.876 1.00 0.49 C ATOM 345 C ARG A 25 -9.357 -6.887 1.977 1.00 0.62 C ATOM 346 O ARG A 25 -10.326 -6.216 2.334 1.00 0.79 O ATOM 347 CB ARG A 25 -8.269 -8.306 3.686 1.00 0.56 C ATOM 348 CG ARG A 25 -7.069 -8.664 4.532 1.00 1.21 C ATOM 349 CD ARG A 25 -7.320 -9.933 5.327 1.00 1.29 C ATOM 350 NE ARG A 25 -6.144 -10.347 6.088 1.00 1.90 N ATOM 351 CZ ARG A 25 -5.829 -11.620 6.331 1.00 2.36 C ATOM 352 NH1 ARG A 25 -6.645 -12.589 5.939 1.00 2.40 N ATOM 353 NH2 ARG A 25 -4.720 -11.918 6.992 1.00 3.31 N ATOM 0 H ARG A 25 -8.889 -5.697 4.294 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.240 -7.058 2.259 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -9.138 -8.216 4.338 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -8.468 -9.130 3.001 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -6.196 -8.798 3.893 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -6.842 -7.843 5.213 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -8.155 -9.773 6.009 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -7.612 -10.734 4.648 1.00 1.29 H new ATOM 0 HE ARG A 25 -5.528 -9.621 6.455 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -7.512 -12.360 5.453 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -6.406 -13.563 6.124 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -4.104 -11.173 7.317 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -4.482 -12.893 7.176 1.00 3.31 H new ATOM 367 N ASP A 26 -9.297 -7.517 0.816 1.00 0.64 N ATOM 368 CA ASP A 26 -10.441 -7.592 -0.080 1.00 0.81 C ATOM 369 C ASP A 26 -11.240 -8.838 0.218 1.00 0.82 C ATOM 370 O ASP A 26 -10.761 -9.713 0.944 1.00 0.76 O ATOM 371 CB ASP A 26 -10.016 -7.573 -1.559 1.00 0.94 C ATOM 372 CG ASP A 26 -9.678 -6.184 -2.060 1.00 1.37 C ATOM 373 OD1 ASP A 26 -10.458 -5.248 -1.790 1.00 1.94 O ATOM 374 OD2 ASP A 26 -8.644 -6.027 -2.740 1.00 1.65 O ATOM 0 H ASP A 26 -8.461 -7.988 0.469 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.059 -6.710 0.091 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -9.150 -8.221 -1.691 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -10.820 -7.987 -2.168 1.00 0.94 H new ATOM 379 N PRO A 27 -12.462 -8.934 -0.321 1.00 0.99 N ATOM 380 CA PRO A 27 -13.360 -10.057 -0.106 1.00 1.11 C ATOM 381 C PRO A 27 -12.667 -11.423 -0.118 1.00 1.08 C ATOM 382 O PRO A 27 -12.969 -12.286 0.708 1.00 1.23 O ATOM 383 CB PRO A 27 -14.349 -9.942 -1.281 1.00 1.27 C ATOM 384 CG PRO A 27 -13.834 -8.836 -2.127 1.00 1.30 C ATOM 385 CD PRO A 27 -13.101 -7.948 -1.187 1.00 1.17 C ATOM 0 HA PRO A 27 -13.820 -10.009 0.881 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.401 -10.874 -1.843 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -15.357 -9.728 -0.926 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -13.176 -9.211 -2.911 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -14.647 -8.304 -2.621 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.376 -7.315 -1.698 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.770 -7.287 -0.637 1.00 1.17 H new ATOM 393 N GLU A 28 -11.708 -11.602 -1.021 1.00 1.03 N ATOM 394 CA GLU A 28 -11.092 -12.907 -1.221 1.00 1.17 C ATOM 395 C GLU A 28 -9.851 -13.100 -0.347 1.00 1.11 C ATOM 396 O GLU A 28 -8.820 -13.584 -0.812 1.00 1.20 O ATOM 397 CB GLU A 28 -10.744 -13.095 -2.690 1.00 1.33 C ATOM 398 CG GLU A 28 -11.975 -13.161 -3.566 1.00 1.49 C ATOM 399 CD GLU A 28 -12.787 -14.419 -3.342 1.00 2.05 C ATOM 400 OE1 GLU A 28 -12.472 -15.454 -3.962 1.00 2.22 O ATOM 401 OE2 GLU A 28 -13.740 -14.380 -2.539 1.00 2.81 O ATOM 0 H GLU A 28 -11.343 -10.864 -1.622 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.815 -13.665 -0.920 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.110 -12.272 -3.019 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -10.165 -14.011 -2.810 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -12.601 -12.290 -3.371 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -11.674 -13.110 -4.612 1.00 1.49 H new ATOM 408 N GLY A 29 -9.981 -12.724 0.919 1.00 1.05 N ATOM 409 CA GLY A 29 -8.992 -13.051 1.942 1.00 1.11 C ATOM 410 C GLY A 29 -7.584 -12.517 1.699 1.00 0.98 C ATOM 411 O GLY A 29 -6.672 -12.818 2.472 1.00 1.12 O ATOM 0 H GLY A 29 -10.774 -12.184 1.267 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -9.346 -12.667 2.899 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -8.938 -14.136 2.035 1.00 1.11 H new ATOM 415 N LYS A 30 -7.389 -11.731 0.654 1.00 0.81 N ATOM 416 CA LYS A 30 -6.085 -11.138 0.397 1.00 0.80 C ATOM 417 C LYS A 30 -5.973 -9.782 1.074 1.00 0.59 C ATOM 418 O LYS A 30 -6.899 -8.977 1.018 1.00 0.51 O ATOM 419 CB LYS A 30 -5.815 -10.995 -1.104 1.00 0.98 C ATOM 420 CG LYS A 30 -5.313 -12.269 -1.767 1.00 1.63 C ATOM 421 CD LYS A 30 -6.369 -12.910 -2.652 1.00 2.29 C ATOM 422 CE LYS A 30 -5.806 -14.116 -3.388 1.00 3.20 C ATOM 423 NZ LYS A 30 -6.792 -14.721 -4.320 1.00 3.71 N ATOM 0 H LYS A 30 -8.110 -11.489 -0.026 1.00 0.81 H new ATOM 0 HA LYS A 30 -5.334 -11.810 0.813 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -6.733 -10.677 -1.599 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -5.080 -10.204 -1.257 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -4.430 -12.042 -2.364 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -5.005 -12.979 -0.999 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -7.221 -13.216 -2.044 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -6.737 -12.179 -3.372 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -4.919 -13.816 -3.946 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -5.488 -14.865 -2.663 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -6.362 -15.539 -4.798 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -7.629 -15.032 -3.786 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -7.077 -14.016 -5.030 1.00 3.71 H new ATOM 437 N ILE A 31 -4.826 -9.529 1.685 1.00 0.64 N ATOM 438 CA ILE A 31 -4.586 -8.285 2.407 1.00 0.56 C ATOM 439 C ILE A 31 -3.702 -7.360 1.557 1.00 0.56 C ATOM 440 O ILE A 31 -2.720 -7.806 0.964 1.00 0.69 O ATOM 441 CB ILE A 31 -3.887 -8.558 3.762 1.00 0.69 C ATOM 442 CG1 ILE A 31 -3.533 -7.247 4.458 1.00 0.72 C ATOM 443 CG2 ILE A 31 -2.644 -9.420 3.579 1.00 0.85 C ATOM 444 CD1 ILE A 31 -4.303 -7.007 5.730 1.00 0.85 C ATOM 0 H ILE A 31 -4.037 -10.176 1.696 1.00 0.64 H new ATOM 0 HA ILE A 31 -5.547 -7.809 2.601 1.00 0.56 H new ATOM 0 HB ILE A 31 -4.585 -9.108 4.393 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -2.467 -7.243 4.683 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -3.717 -6.421 3.771 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -2.176 -9.594 4.548 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.926 -10.375 3.135 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.940 -8.909 2.923 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -3.997 -6.056 6.167 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -5.370 -6.978 5.509 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -4.100 -7.813 6.436 1.00 0.85 H new ATOM 456 N TYR A 32 -4.051 -6.087 1.486 1.00 0.47 N ATOM 457 CA TYR A 32 -3.301 -5.139 0.672 1.00 0.49 C ATOM 458 C TYR A 32 -2.979 -3.886 1.475 1.00 0.42 C ATOM 459 O TYR A 32 -3.367 -3.753 2.639 1.00 0.42 O ATOM 460 CB TYR A 32 -4.110 -4.721 -0.561 1.00 0.59 C ATOM 461 CG TYR A 32 -4.547 -5.856 -1.452 1.00 0.99 C ATOM 462 CD1 TYR A 32 -5.702 -6.575 -1.178 1.00 0.90 C ATOM 463 CD2 TYR A 32 -3.791 -6.222 -2.556 1.00 2.11 C ATOM 464 CE1 TYR A 32 -6.094 -7.626 -1.985 1.00 1.77 C ATOM 465 CE2 TYR A 32 -4.173 -7.268 -3.364 1.00 3.06 C ATOM 466 CZ TYR A 32 -5.377 -7.922 -3.107 1.00 2.85 C ATOM 467 OH TYR A 32 -5.697 -9.016 -3.879 1.00 3.83 O ATOM 0 H TYR A 32 -4.847 -5.684 1.980 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.380 -5.632 0.360 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -4.995 -4.178 -0.229 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -3.512 -4.026 -1.150 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -6.303 -6.309 -0.321 1.00 0.90 H new ATOM 0 HD2 TYR A 32 -2.887 -5.677 -2.785 1.00 2.11 H new ATOM 0 HE1 TYR A 32 -6.965 -8.211 -1.728 1.00 1.77 H new ATOM 0 HE2 TYR A 32 -3.547 -7.579 -4.188 1.00 3.06 H new ATOM 0 HH TYR A 32 -5.081 -9.072 -4.639 1.00 3.83 H new ATOM 477 N TYR A 33 -2.288 -2.964 0.828 1.00 0.47 N ATOM 478 CA TYR A 33 -1.973 -1.675 1.404 1.00 0.46 C ATOM 479 C TYR A 33 -2.653 -0.583 0.590 1.00 0.41 C ATOM 480 O TYR A 33 -2.741 -0.693 -0.628 1.00 0.49 O ATOM 481 CB TYR A 33 -0.462 -1.473 1.402 1.00 0.63 C ATOM 482 CG TYR A 33 0.285 -2.463 2.268 1.00 0.60 C ATOM 483 CD1 TYR A 33 0.672 -3.700 1.767 1.00 0.77 C ATOM 484 CD2 TYR A 33 0.597 -2.163 3.586 1.00 0.80 C ATOM 485 CE1 TYR A 33 1.348 -4.610 2.554 1.00 0.89 C ATOM 486 CE2 TYR A 33 1.275 -3.068 4.381 1.00 0.94 C ATOM 487 CZ TYR A 33 1.646 -4.289 3.860 1.00 0.90 C ATOM 488 OH TYR A 33 2.324 -5.190 4.647 1.00 1.13 O ATOM 0 H TYR A 33 -1.929 -3.093 -0.118 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.333 -1.630 2.432 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.095 -1.550 0.378 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.239 -0.463 1.745 1.00 0.63 H new ATOM 0 HD1 TYR A 33 0.440 -3.954 0.743 1.00 0.77 H new ATOM 0 HD2 TYR A 33 0.306 -1.208 3.997 1.00 0.80 H new ATOM 0 HE1 TYR A 33 1.641 -5.567 2.149 1.00 0.89 H new ATOM 0 HE2 TYR A 33 1.513 -2.820 5.405 1.00 0.94 H new ATOM 0 HH TYR A 33 2.456 -4.810 5.540 1.00 1.13 H new ATOM 498 N TYR A 34 -3.135 0.465 1.250 1.00 0.37 N ATOM 499 CA TYR A 34 -3.897 1.512 0.562 1.00 0.38 C ATOM 500 C TYR A 34 -3.490 2.904 1.029 1.00 0.35 C ATOM 501 O TYR A 34 -3.455 3.172 2.224 1.00 0.43 O ATOM 502 CB TYR A 34 -5.401 1.332 0.808 1.00 0.56 C ATOM 503 CG TYR A 34 -5.901 -0.094 0.691 1.00 0.73 C ATOM 504 CD1 TYR A 34 -6.229 -0.631 -0.545 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.040 -0.902 1.811 1.00 1.58 C ATOM 506 CE1 TYR A 34 -6.679 -1.931 -0.662 1.00 1.67 C ATOM 507 CE2 TYR A 34 -6.490 -2.205 1.702 1.00 2.24 C ATOM 508 CZ TYR A 34 -6.830 -2.709 0.493 1.00 2.19 C ATOM 509 OH TYR A 34 -7.251 -4.011 0.347 1.00 2.97 O ATOM 0 H TYR A 34 -3.015 0.615 2.252 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.677 1.418 -0.502 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.638 1.704 1.805 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.947 1.953 0.098 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -6.131 -0.022 -1.431 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -5.792 -0.506 2.785 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -6.912 -2.343 -1.633 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -6.570 -2.822 2.585 1.00 2.24 H new ATOM 0 HH TYR A 34 -7.312 -4.436 1.228 1.00 2.97 H new ATOM 519 N HIS A 35 -3.192 3.789 0.083 1.00 0.35 N ATOM 520 CA HIS A 35 -2.917 5.175 0.410 1.00 0.39 C ATOM 521 C HIS A 35 -4.204 5.960 0.278 1.00 0.39 C ATOM 522 O HIS A 35 -4.803 6.017 -0.795 1.00 0.45 O ATOM 523 CB HIS A 35 -1.848 5.769 -0.516 1.00 0.47 C ATOM 524 CG HIS A 35 -1.216 7.037 -0.016 1.00 1.20 C ATOM 525 ND1 HIS A 35 0.082 7.396 -0.308 1.00 2.03 N ATOM 526 CD2 HIS A 35 -1.723 8.059 0.714 1.00 1.94 C ATOM 527 CE1 HIS A 35 0.342 8.574 0.219 1.00 2.59 C ATOM 528 NE2 HIS A 35 -0.736 9.001 0.843 1.00 2.50 N ATOM 0 H HIS A 35 -3.136 3.568 -0.911 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.535 5.230 1.429 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.066 5.025 -0.669 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -2.298 5.963 -1.490 1.00 0.47 H new ATOM 0 HD1 HIS A 35 0.740 6.835 -0.849 1.00 2.03 H new ATOM 0 HD2 HIS A 35 -2.722 8.120 1.120 1.00 1.94 H new ATOM 0 HE1 HIS A 35 1.282 9.102 0.151 1.00 2.59 H new ATOM 537 N VAL A 36 -4.599 6.581 1.365 1.00 0.40 N ATOM 538 CA VAL A 36 -5.921 7.164 1.478 1.00 0.47 C ATOM 539 C VAL A 36 -6.110 8.432 0.640 1.00 0.54 C ATOM 540 O VAL A 36 -7.149 8.602 0.013 1.00 0.62 O ATOM 541 CB VAL A 36 -6.189 7.476 2.956 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.635 6.220 3.683 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.938 8.058 3.611 1.00 0.54 C ATOM 0 H VAL A 36 -4.017 6.698 2.195 1.00 0.40 H new ATOM 0 HA VAL A 36 -6.632 6.436 1.087 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.987 8.216 3.019 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.822 6.453 4.731 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.549 5.841 3.227 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.854 5.463 3.614 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -5.143 8.274 4.659 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -4.123 7.338 3.542 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -4.654 8.978 3.100 1.00 0.54 H new ATOM 553 N ILE A 37 -5.114 9.309 0.612 1.00 0.57 N ATOM 554 CA ILE A 37 -5.206 10.518 -0.201 1.00 0.67 C ATOM 555 C ILE A 37 -5.089 10.224 -1.688 1.00 0.61 C ATOM 556 O ILE A 37 -5.986 10.523 -2.474 1.00 0.68 O ATOM 557 CB ILE A 37 -4.137 11.567 0.197 1.00 0.80 C ATOM 558 CG1 ILE A 37 -4.584 12.263 1.466 1.00 0.96 C ATOM 559 CG2 ILE A 37 -3.909 12.590 -0.911 1.00 0.87 C ATOM 560 CD1 ILE A 37 -4.325 11.480 2.722 1.00 0.94 C ATOM 0 H ILE A 37 -4.244 9.210 1.135 1.00 0.57 H new ATOM 0 HA ILE A 37 -6.196 10.929 -0.005 1.00 0.67 H new ATOM 0 HB ILE A 37 -3.190 11.053 0.362 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -4.075 13.224 1.539 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -5.651 12.473 1.395 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -3.153 13.308 -0.593 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -3.569 12.080 -1.813 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -4.842 13.114 -1.120 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -4.674 12.049 3.584 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -4.857 10.530 2.675 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -3.256 11.293 2.820 1.00 0.94 H new ATOM 572 N THR A 38 -3.984 9.604 -2.048 1.00 0.54 N ATOM 573 CA THR A 38 -3.568 9.514 -3.435 1.00 0.53 C ATOM 574 C THR A 38 -4.255 8.406 -4.217 1.00 0.47 C ATOM 575 O THR A 38 -4.234 8.419 -5.447 1.00 0.51 O ATOM 576 CB THR A 38 -2.060 9.310 -3.499 1.00 0.56 C ATOM 577 OG1 THR A 38 -1.686 8.317 -2.546 1.00 0.53 O ATOM 578 CG2 THR A 38 -1.343 10.605 -3.189 1.00 0.68 C ATOM 0 H THR A 38 -3.350 9.149 -1.391 1.00 0.54 H new ATOM 0 HA THR A 38 -3.863 10.453 -3.904 1.00 0.53 H new ATOM 0 HB THR A 38 -1.782 8.988 -4.502 1.00 0.56 H new ATOM 0 HG1 THR A 38 -0.710 8.228 -2.532 1.00 0.53 H new ATOM 0 HG21 THR A 38 -0.266 10.445 -3.238 1.00 0.68 H new ATOM 0 HG22 THR A 38 -1.631 11.364 -3.917 1.00 0.68 H new ATOM 0 HG23 THR A 38 -1.615 10.941 -2.188 1.00 0.68 H new ATOM 586 N ARG A 39 -4.843 7.451 -3.496 1.00 0.42 N ATOM 587 CA ARG A 39 -5.400 6.250 -4.108 1.00 0.41 C ATOM 588 C ARG A 39 -4.279 5.371 -4.651 1.00 0.35 C ATOM 589 O ARG A 39 -4.265 5.012 -5.823 1.00 0.40 O ATOM 590 CB ARG A 39 -6.406 6.580 -5.225 1.00 0.53 C ATOM 591 CG ARG A 39 -7.838 6.718 -4.758 1.00 0.83 C ATOM 592 CD ARG A 39 -8.017 8.001 -3.992 1.00 1.37 C ATOM 593 NE ARG A 39 -9.282 8.026 -3.256 1.00 2.08 N ATOM 594 CZ ARG A 39 -9.650 8.997 -2.424 1.00 2.85 C ATOM 595 NH1 ARG A 39 -8.852 10.031 -2.199 1.00 3.22 N ATOM 596 NH2 ARG A 39 -10.831 8.923 -1.818 1.00 3.62 N ATOM 0 H ARG A 39 -4.945 7.489 -2.482 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.943 5.710 -3.332 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -6.103 7.510 -5.707 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.358 5.798 -5.983 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -8.510 6.702 -5.616 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -8.105 5.870 -4.128 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -7.189 8.126 -3.294 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -7.982 8.844 -4.682 1.00 1.37 H new ATOM 0 HE ARG A 39 -9.925 7.246 -3.390 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -7.947 10.087 -2.665 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -9.143 10.770 -1.559 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -11.445 8.127 -1.993 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -11.123 9.662 -1.178 1.00 3.62 H new ATOM 610 N GLN A 40 -3.344 5.014 -3.780 1.00 0.30 N ATOM 611 CA GLN A 40 -2.284 4.103 -4.141 1.00 0.31 C ATOM 612 C GLN A 40 -2.444 2.829 -3.344 1.00 0.29 C ATOM 613 O GLN A 40 -3.133 2.810 -2.331 1.00 0.29 O ATOM 614 CB GLN A 40 -0.931 4.714 -3.827 1.00 0.37 C ATOM 615 CG GLN A 40 -0.671 6.030 -4.509 1.00 0.43 C ATOM 616 CD GLN A 40 0.623 6.663 -4.081 1.00 0.54 C ATOM 617 OE1 GLN A 40 0.676 7.400 -3.099 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.669 6.392 -4.821 1.00 0.71 N ATOM 0 H GLN A 40 -3.305 5.347 -2.817 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.340 3.896 -5.210 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.851 4.855 -2.749 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.151 4.009 -4.115 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -0.656 5.878 -5.588 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.493 6.713 -4.295 1.00 0.43 H new ATOM 0 HE21 GLN A 40 1.577 5.774 -5.627 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.576 6.799 -4.591 1.00 0.71 H new ATOM 627 N THR A 41 -1.811 1.772 -3.791 1.00 0.34 N ATOM 628 CA THR A 41 -1.972 0.485 -3.152 1.00 0.35 C ATOM 629 C THR A 41 -0.742 -0.386 -3.365 1.00 0.48 C ATOM 630 O THR A 41 -0.085 -0.293 -4.402 1.00 0.62 O ATOM 631 CB THR A 41 -3.251 -0.229 -3.647 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.172 -1.643 -3.441 1.00 0.48 O ATOM 633 CG2 THR A 41 -3.507 0.080 -5.106 1.00 0.45 C ATOM 0 H THR A 41 -1.180 1.775 -4.593 1.00 0.34 H new ATOM 0 HA THR A 41 -2.081 0.656 -2.081 1.00 0.35 H new ATOM 0 HB THR A 41 -4.088 0.149 -3.060 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.009 -1.827 -2.492 1.00 0.48 H new ATOM 0 HG21 THR A 41 -4.412 -0.433 -5.433 1.00 0.45 H new ATOM 0 HG22 THR A 41 -3.633 1.155 -5.234 1.00 0.45 H new ATOM 0 HG23 THR A 41 -2.661 -0.260 -5.704 1.00 0.45 H new ATOM 641 N GLN A 42 -0.413 -1.204 -2.369 1.00 0.51 N ATOM 642 CA GLN A 42 0.731 -2.091 -2.466 1.00 0.65 C ATOM 643 C GLN A 42 0.318 -3.525 -2.186 1.00 0.67 C ATOM 644 O GLN A 42 -0.340 -3.811 -1.186 1.00 0.74 O ATOM 645 CB GLN A 42 1.793 -1.679 -1.452 1.00 0.90 C ATOM 646 CG GLN A 42 2.259 -0.247 -1.597 1.00 1.09 C ATOM 647 CD GLN A 42 3.210 -0.054 -2.760 1.00 1.70 C ATOM 648 OE1 GLN A 42 3.131 -0.750 -3.775 1.00 2.55 O ATOM 649 NE2 GLN A 42 4.129 0.881 -2.614 1.00 2.06 N ATOM 0 H GLN A 42 -0.925 -1.267 -1.489 1.00 0.51 H new ATOM 0 HA GLN A 42 1.133 -2.022 -3.477 1.00 0.65 H new ATOM 0 HB2 GLN A 42 1.396 -1.821 -0.447 1.00 0.90 H new ATOM 0 HB3 GLN A 42 2.652 -2.342 -1.552 1.00 0.90 H new ATOM 0 HG2 GLN A 42 1.392 0.400 -1.731 1.00 1.09 H new ATOM 0 HG3 GLN A 42 2.751 0.065 -0.676 1.00 1.09 H new ATOM 0 HE21 GLN A 42 4.161 1.436 -1.759 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.808 1.049 -3.357 1.00 2.06 H new ATOM 658 N TRP A 43 0.664 -4.409 -3.104 1.00 0.77 N ATOM 659 CA TRP A 43 0.482 -5.837 -2.911 1.00 0.94 C ATOM 660 C TRP A 43 1.770 -6.473 -2.397 1.00 1.09 C ATOM 661 O TRP A 43 1.753 -7.328 -1.508 1.00 1.28 O ATOM 662 CB TRP A 43 0.046 -6.473 -4.235 1.00 1.10 C ATOM 663 CG TRP A 43 -0.019 -7.975 -4.230 1.00 1.93 C ATOM 664 CD1 TRP A 43 0.506 -8.808 -5.175 1.00 2.71 C ATOM 665 CD2 TRP A 43 -0.630 -8.824 -3.243 1.00 2.83 C ATOM 666 NE1 TRP A 43 0.251 -10.116 -4.848 1.00 3.66 N ATOM 667 CE2 TRP A 43 -0.440 -10.155 -3.666 1.00 3.72 C ATOM 668 CE3 TRP A 43 -1.317 -8.595 -2.046 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -0.913 -11.245 -2.937 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -1.785 -9.678 -1.326 1.00 4.59 C ATOM 671 CH2 TRP A 43 -1.580 -10.988 -1.773 1.00 5.14 C ATOM 0 H TRP A 43 1.078 -4.159 -4.002 1.00 0.77 H new ATOM 0 HA TRP A 43 -0.293 -6.008 -2.164 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -0.936 -6.083 -4.501 1.00 1.10 H new ATOM 0 HB3 TRP A 43 0.737 -6.157 -5.017 1.00 1.10 H new ATOM 0 HD1 TRP A 43 1.044 -8.484 -6.053 1.00 2.71 H new ATOM 0 HE1 TRP A 43 0.531 -10.929 -5.397 1.00 3.66 H new ATOM 0 HE3 TRP A 43 -1.479 -7.588 -1.690 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -0.758 -12.257 -3.280 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 -2.318 -9.510 -0.402 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -1.957 -11.812 -1.186 1.00 5.14 H new