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 38 THR OG1 : rot -159:sc= 0.0553 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.21 K(o=-2.2,f=-3.9!) USER MOD Set 2.1: A 35 HIS : no HD1:sc= -5.78! C(o=-4.8!,f=-19!) USER MOD Set 2.2: A 42 GLN : amide:sc= 0.959 K(o=-4.8,f=-12!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0129 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.93! C(o=-1.9!,f=-3.5!) USER MOD Single : A 22 LYS NZ :NH3+ 146:sc= 0.388 (180deg=0.0851) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 166:sc= -0.0223 (180deg=-0.211) 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= -0.0663 USER MOD Single : A 41 THR OG1 : rot 116:sc= 0.0119 USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 4 -11.219 5.356 3.631 1.00 0.96 N ATOM 34 CA LEU A 4 -11.415 5.273 2.184 1.00 0.86 C ATOM 35 C LEU A 4 -11.498 3.831 1.685 1.00 0.82 C ATOM 36 O LEU A 4 -10.837 2.934 2.215 1.00 0.85 O ATOM 37 CB LEU A 4 -10.264 5.986 1.460 1.00 0.92 C ATOM 38 CG LEU A 4 -10.198 7.499 1.659 1.00 1.26 C ATOM 39 CD1 LEU A 4 -8.952 8.066 0.993 1.00 1.58 C ATOM 40 CD2 LEU A 4 -11.446 8.162 1.105 1.00 1.70 C ATOM 0 HA LEU A 4 -12.366 5.758 1.965 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.322 5.552 1.796 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -10.347 5.781 0.393 1.00 0.92 H new ATOM 0 HG LEU A 4 -10.144 7.707 2.728 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -8.918 9.145 1.143 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -8.065 7.611 1.433 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -8.979 7.849 -0.075 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -11.383 9.240 1.255 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -11.529 7.948 0.039 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -12.324 7.775 1.622 1.00 1.70 H new ATOM 52 N PRO A 5 -12.321 3.609 0.644 1.00 0.84 N ATOM 53 CA PRO A 5 -12.426 2.323 -0.059 1.00 0.88 C ATOM 54 C PRO A 5 -11.173 2.041 -0.888 1.00 0.82 C ATOM 55 O PRO A 5 -10.448 2.970 -1.252 1.00 0.76 O ATOM 56 CB PRO A 5 -13.646 2.499 -0.979 1.00 0.96 C ATOM 57 CG PRO A 5 -14.311 3.754 -0.528 1.00 1.16 C ATOM 58 CD PRO A 5 -13.228 4.605 0.060 1.00 0.91 C ATOM 0 HA PRO A 5 -12.528 1.485 0.630 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.342 2.570 -2.023 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.322 1.647 -0.901 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -14.796 4.261 -1.363 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -15.085 3.542 0.210 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.731 5.211 -0.698 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.615 5.292 0.813 1.00 0.91 H new ATOM 66 N PRO A 6 -10.899 0.760 -1.198 1.00 0.86 N ATOM 67 CA PRO A 6 -9.666 0.359 -1.888 1.00 0.80 C ATOM 68 C PRO A 6 -9.534 0.949 -3.295 1.00 0.73 C ATOM 69 O PRO A 6 -10.508 1.058 -4.040 1.00 0.80 O ATOM 70 CB PRO A 6 -9.784 -1.169 -1.982 1.00 0.91 C ATOM 71 CG PRO A 6 -10.801 -1.549 -0.963 1.00 1.16 C ATOM 72 CD PRO A 6 -11.756 -0.395 -0.892 1.00 0.99 C ATOM 0 HA PRO A 6 -8.788 0.715 -1.349 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -10.093 -1.479 -2.980 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -8.827 -1.650 -1.781 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -11.316 -2.466 -1.247 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -10.335 -1.732 0.005 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -12.568 -0.498 -1.612 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -12.213 -0.309 0.094 1.00 0.99 H new ATOM 80 N PRO A 7 -8.301 1.333 -3.649 1.00 0.63 N ATOM 81 CA PRO A 7 -7.933 1.860 -4.964 1.00 0.58 C ATOM 82 C PRO A 7 -7.712 0.762 -5.994 1.00 0.60 C ATOM 83 O PRO A 7 -7.476 -0.397 -5.647 1.00 0.64 O ATOM 84 CB PRO A 7 -6.596 2.580 -4.710 1.00 0.51 C ATOM 85 CG PRO A 7 -6.373 2.518 -3.238 1.00 0.54 C ATOM 86 CD PRO A 7 -7.141 1.328 -2.762 1.00 0.60 C ATOM 0 HA PRO A 7 -8.723 2.496 -5.364 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -5.782 2.095 -5.249 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -6.637 3.613 -5.056 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.313 2.418 -3.007 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -6.721 3.429 -2.751 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.563 0.408 -2.853 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.429 1.422 -1.715 1.00 0.60 H new ATOM 94 N SER A 8 -7.800 1.137 -7.257 1.00 0.63 N ATOM 95 CA SER A 8 -7.356 0.282 -8.334 1.00 0.67 C ATOM 96 C SER A 8 -5.860 0.531 -8.502 1.00 0.57 C ATOM 97 O SER A 8 -5.396 1.636 -8.203 1.00 0.50 O ATOM 98 CB SER A 8 -8.125 0.621 -9.612 1.00 0.80 C ATOM 99 OG SER A 8 -8.083 2.014 -9.885 1.00 1.57 O ATOM 0 H SER A 8 -8.178 2.035 -7.560 1.00 0.63 H new ATOM 0 HA SER A 8 -7.540 -0.770 -8.118 1.00 0.67 H new ATOM 0 HB2 SER A 8 -7.700 0.071 -10.451 1.00 0.80 H new ATOM 0 HB3 SER A 8 -9.161 0.299 -9.512 1.00 0.80 H new ATOM 0 HG SER A 8 -8.581 2.201 -10.708 1.00 1.57 H new ATOM 105 N PRO A 9 -5.075 -0.459 -8.967 1.00 0.62 N ATOM 106 CA PRO A 9 -3.621 -0.406 -8.803 1.00 0.57 C ATOM 107 C PRO A 9 -2.998 0.789 -9.513 1.00 0.49 C ATOM 108 O PRO A 9 -3.302 1.081 -10.671 1.00 0.61 O ATOM 109 CB PRO A 9 -3.136 -1.716 -9.444 1.00 0.79 C ATOM 110 CG PRO A 9 -4.342 -2.593 -9.515 1.00 0.96 C ATOM 111 CD PRO A 9 -5.519 -1.671 -9.666 1.00 0.81 C ATOM 0 HA PRO A 9 -3.339 -0.297 -7.756 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -2.721 -1.538 -10.436 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -2.349 -2.178 -8.847 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -4.275 -3.281 -10.358 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -4.436 -3.201 -8.615 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.746 -1.473 -10.714 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -6.420 -2.089 -9.218 1.00 0.81 H new ATOM 119 N PRO A 10 -2.098 1.475 -8.801 1.00 0.44 N ATOM 120 CA PRO A 10 -1.424 2.671 -9.269 1.00 0.52 C ATOM 121 C PRO A 10 -0.098 2.387 -9.962 1.00 0.51 C ATOM 122 O PRO A 10 0.613 1.443 -9.616 1.00 0.50 O ATOM 123 CB PRO A 10 -1.183 3.460 -7.971 1.00 0.67 C ATOM 124 CG PRO A 10 -1.468 2.513 -6.840 1.00 0.72 C ATOM 125 CD PRO A 10 -1.667 1.151 -7.445 1.00 0.56 C ATOM 0 HA PRO A 10 -2.017 3.196 -10.018 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.157 3.825 -7.923 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -1.834 4.333 -7.920 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -0.642 2.502 -6.129 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -2.357 2.825 -6.291 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -0.748 0.565 -7.439 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -2.418 0.572 -6.907 1.00 0.56 H new ATOM 133 N ALA A 11 0.234 3.211 -10.939 1.00 0.69 N ATOM 134 CA ALA A 11 1.582 3.254 -11.480 1.00 0.81 C ATOM 135 C ALA A 11 2.472 4.016 -10.502 1.00 0.71 C ATOM 136 O ALA A 11 3.664 3.738 -10.357 1.00 0.74 O ATOM 137 CB ALA A 11 1.582 3.916 -12.849 1.00 1.07 C ATOM 0 H ALA A 11 -0.416 3.864 -11.377 1.00 0.69 H new ATOM 0 HA ALA A 11 1.967 2.242 -11.606 1.00 0.81 H new ATOM 0 HB1 ALA A 11 2.599 3.941 -13.241 1.00 1.07 H new ATOM 0 HB2 ALA A 11 0.945 3.349 -13.528 1.00 1.07 H new ATOM 0 HB3 ALA A 11 1.202 4.934 -12.761 1.00 1.07 H new ATOM 143 N ALA A 12 1.842 4.969 -9.822 1.00 0.69 N ATOM 144 CA ALA A 12 2.494 5.833 -8.845 1.00 0.69 C ATOM 145 C ALA A 12 2.970 5.080 -7.603 1.00 0.49 C ATOM 146 O ALA A 12 3.799 5.577 -6.865 1.00 0.53 O ATOM 147 CB ALA A 12 1.561 6.964 -8.448 1.00 0.87 C ATOM 0 H ALA A 12 0.848 5.165 -9.937 1.00 0.69 H new ATOM 0 HA ALA A 12 3.385 6.238 -9.325 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.056 7.605 -7.718 1.00 0.87 H new ATOM 0 HB2 ALA A 12 1.304 7.550 -9.330 1.00 0.87 H new ATOM 0 HB3 ALA A 12 0.653 6.550 -8.011 1.00 0.87 H new ATOM 153 N ALA A 13 2.444 3.882 -7.396 1.00 0.39 N ATOM 154 CA ALA A 13 2.578 3.151 -6.123 1.00 0.49 C ATOM 155 C ALA A 13 4.032 2.986 -5.667 1.00 0.62 C ATOM 156 O ALA A 13 4.305 2.898 -4.473 1.00 0.82 O ATOM 157 CB ALA A 13 1.922 1.784 -6.237 1.00 0.58 C ATOM 0 H ALA A 13 1.908 3.379 -8.103 1.00 0.39 H new ATOM 0 HA ALA A 13 2.075 3.754 -5.367 1.00 0.49 H new ATOM 0 HB1 ALA A 13 2.026 1.251 -5.292 1.00 0.58 H new ATOM 0 HB2 ALA A 13 0.864 1.906 -6.470 1.00 0.58 H new ATOM 0 HB3 ALA A 13 2.405 1.214 -7.030 1.00 0.58 H new ATOM 163 N THR A 14 4.945 2.929 -6.618 1.00 0.64 N ATOM 164 CA THR A 14 6.357 2.686 -6.334 1.00 0.88 C ATOM 165 C THR A 14 7.024 3.932 -5.746 1.00 0.81 C ATOM 166 O THR A 14 8.052 3.839 -5.069 1.00 1.02 O ATOM 167 CB THR A 14 7.092 2.271 -7.620 1.00 1.09 C ATOM 168 OG1 THR A 14 7.508 3.425 -8.358 1.00 1.44 O ATOM 169 CG2 THR A 14 6.161 1.462 -8.491 1.00 1.05 C ATOM 0 H THR A 14 4.735 3.049 -7.609 1.00 0.64 H new ATOM 0 HA THR A 14 6.417 1.881 -5.602 1.00 0.88 H new ATOM 0 HB THR A 14 7.967 1.683 -7.341 1.00 1.09 H new ATOM 0 HG1 THR A 14 7.975 3.142 -9.172 1.00 1.44 H new ATOM 0 HG21 THR A 14 6.680 1.167 -9.403 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.841 0.571 -7.951 1.00 1.05 H new ATOM 0 HG23 THR A 14 5.289 2.063 -8.748 1.00 1.05 H new ATOM 177 N ILE A 15 6.452 5.089 -6.066 1.00 0.60 N ATOM 178 CA ILE A 15 6.972 6.388 -5.639 1.00 0.63 C ATOM 179 C ILE A 15 6.984 6.542 -4.102 1.00 0.74 C ATOM 180 O ILE A 15 6.823 5.573 -3.361 1.00 1.22 O ATOM 181 CB ILE A 15 6.137 7.534 -6.281 1.00 0.61 C ATOM 182 CG1 ILE A 15 6.986 8.790 -6.467 1.00 0.71 C ATOM 183 CG2 ILE A 15 4.892 7.855 -5.455 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.147 8.590 -7.407 1.00 0.79 C ATOM 0 H ILE A 15 5.607 5.154 -6.634 1.00 0.60 H new ATOM 0 HA ILE A 15 8.006 6.449 -5.979 1.00 0.63 H new ATOM 0 HB ILE A 15 5.810 7.185 -7.260 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.355 9.594 -6.846 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.364 9.112 -5.497 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.335 8.660 -5.935 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.262 6.968 -5.387 1.00 0.65 H new ATOM 0 HG23 ILE A 15 5.190 8.167 -4.454 1.00 0.65 H new ATOM 0 HD11 ILE A 15 8.709 9.520 -7.495 1.00 0.79 H new ATOM 0 HD12 ILE A 15 8.799 7.808 -7.019 1.00 0.79 H new ATOM 0 HD13 ILE A 15 7.774 8.297 -8.389 1.00 0.79 H new ATOM 196 N VAL A 16 7.184 7.768 -3.638 1.00 0.91 N ATOM 197 CA VAL A 16 7.204 8.070 -2.210 1.00 1.01 C ATOM 198 C VAL A 16 5.854 7.758 -1.587 1.00 0.88 C ATOM 199 O VAL A 16 4.804 8.058 -2.158 1.00 0.96 O ATOM 200 CB VAL A 16 7.562 9.546 -1.951 1.00 1.34 C ATOM 201 CG1 VAL A 16 7.599 9.839 -0.459 1.00 1.47 C ATOM 202 CG2 VAL A 16 8.888 9.896 -2.602 1.00 1.56 C ATOM 0 H VAL A 16 7.337 8.580 -4.237 1.00 0.91 H new ATOM 0 HA VAL A 16 7.971 7.445 -1.752 1.00 1.01 H new ATOM 0 HB VAL A 16 6.787 10.169 -2.398 1.00 1.34 H new ATOM 0 HG11 VAL A 16 7.854 10.887 -0.300 1.00 1.47 H new ATOM 0 HG12 VAL A 16 6.621 9.633 -0.023 1.00 1.47 H new ATOM 0 HG13 VAL A 16 8.349 9.207 0.017 1.00 1.47 H new ATOM 0 HG21 VAL A 16 9.124 10.942 -2.408 1.00 1.56 H new ATOM 0 HG22 VAL A 16 9.674 9.264 -2.189 1.00 1.56 H new ATOM 0 HG23 VAL A 16 8.820 9.733 -3.678 1.00 1.56 H new ATOM 212 N LEU A 17 5.892 7.166 -0.413 1.00 0.81 N ATOM 213 CA LEU A 17 4.712 6.627 0.197 1.00 0.72 C ATOM 214 C LEU A 17 4.485 7.205 1.596 1.00 0.69 C ATOM 215 O LEU A 17 5.383 7.203 2.436 1.00 0.77 O ATOM 216 CB LEU A 17 4.895 5.120 0.254 1.00 0.81 C ATOM 217 CG LEU A 17 4.910 4.428 -1.104 1.00 1.50 C ATOM 218 CD1 LEU A 17 5.496 3.034 -0.999 1.00 1.79 C ATOM 219 CD2 LEU A 17 3.511 4.361 -1.643 1.00 2.36 C ATOM 0 H LEU A 17 6.742 7.049 0.138 1.00 0.81 H new ATOM 0 HA LEU A 17 3.830 6.891 -0.386 1.00 0.72 H new ATOM 0 HB2 LEU A 17 5.830 4.901 0.769 1.00 0.81 H new ATOM 0 HB3 LEU A 17 4.093 4.693 0.855 1.00 0.81 H new ATOM 0 HG LEU A 17 5.538 5.005 -1.783 1.00 1.50 H new ATOM 0 HD11 LEU A 17 5.494 2.564 -1.982 1.00 1.79 H new ATOM 0 HD12 LEU A 17 6.519 3.096 -0.628 1.00 1.79 H new ATOM 0 HD13 LEU A 17 4.896 2.438 -0.311 1.00 1.79 H new ATOM 0 HD21 LEU A 17 3.519 3.867 -2.614 1.00 2.36 H new ATOM 0 HD22 LEU A 17 2.882 3.797 -0.954 1.00 2.36 H new ATOM 0 HD23 LEU A 17 3.115 5.370 -1.753 1.00 2.36 H new ATOM 231 N PRO A 18 3.265 7.707 1.856 1.00 0.71 N ATOM 232 CA PRO A 18 2.898 8.307 3.142 1.00 0.72 C ATOM 233 C PRO A 18 2.541 7.275 4.220 1.00 0.58 C ATOM 234 O PRO A 18 1.849 6.283 3.949 1.00 0.60 O ATOM 235 CB PRO A 18 1.661 9.158 2.806 1.00 0.92 C ATOM 236 CG PRO A 18 1.463 9.048 1.324 1.00 1.14 C ATOM 237 CD PRO A 18 2.168 7.796 0.895 1.00 0.91 C ATOM 0 HA PRO A 18 3.733 8.869 3.560 1.00 0.72 H new ATOM 0 HB2 PRO A 18 0.784 8.797 3.343 1.00 0.92 H new ATOM 0 HB3 PRO A 18 1.811 10.196 3.102 1.00 0.92 H new ATOM 0 HG2 PRO A 18 0.403 9.001 1.076 1.00 1.14 H new ATOM 0 HG3 PRO A 18 1.872 9.919 0.812 1.00 1.14 H new ATOM 0 HD2 PRO A 18 1.514 6.925 0.943 1.00 0.91 H new ATOM 0 HD3 PRO A 18 2.531 7.866 -0.130 1.00 0.91 H new ATOM 245 N PRO A 19 3.014 7.523 5.461 1.00 0.57 N ATOM 246 CA PRO A 19 2.738 6.690 6.654 1.00 0.60 C ATOM 247 C PRO A 19 1.257 6.547 6.992 1.00 0.57 C ATOM 248 O PRO A 19 0.857 5.651 7.734 1.00 0.62 O ATOM 249 CB PRO A 19 3.422 7.475 7.759 1.00 0.75 C ATOM 250 CG PRO A 19 4.527 8.167 7.084 1.00 0.80 C ATOM 251 CD PRO A 19 3.919 8.634 5.804 1.00 0.67 C ATOM 0 HA PRO A 19 3.084 5.667 6.505 1.00 0.60 H new ATOM 0 HB2 PRO A 19 2.737 8.182 8.227 1.00 0.75 H new ATOM 0 HB3 PRO A 19 3.788 6.816 8.547 1.00 0.75 H new ATOM 0 HG2 PRO A 19 4.900 9.001 7.678 1.00 0.80 H new ATOM 0 HG3 PRO A 19 5.370 7.499 6.907 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.380 9.573 5.929 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.671 8.798 5.033 1.00 0.67 H new ATOM 259 N ASN A 20 0.473 7.458 6.461 1.00 0.58 N ATOM 260 CA ASN A 20 -0.981 7.499 6.658 1.00 0.67 C ATOM 261 C ASN A 20 -1.693 6.218 6.211 1.00 0.59 C ATOM 262 O ASN A 20 -2.887 6.052 6.471 1.00 0.71 O ATOM 263 CB ASN A 20 -1.599 8.680 5.913 1.00 0.82 C ATOM 264 CG ASN A 20 -1.144 10.030 6.414 1.00 0.98 C ATOM 265 OD1 ASN A 20 0.002 10.210 6.832 1.00 1.23 O ATOM 266 ND2 ASN A 20 -2.052 10.986 6.389 1.00 1.35 N ATOM 0 H ASN A 20 0.822 8.210 5.867 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.124 7.606 7.733 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -1.355 8.596 4.854 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.684 8.620 5.996 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -1.818 11.920 6.724 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -2.988 10.791 6.034 1.00 1.35 H new ATOM 273 N TRP A 21 -0.985 5.323 5.531 1.00 0.46 N ATOM 274 CA TRP A 21 -1.624 4.233 4.826 1.00 0.45 C ATOM 275 C TRP A 21 -2.124 3.167 5.790 1.00 0.41 C ATOM 276 O TRP A 21 -1.634 3.023 6.910 1.00 0.49 O ATOM 277 CB TRP A 21 -0.644 3.621 3.810 1.00 0.58 C ATOM 278 CG TRP A 21 0.072 2.382 4.274 1.00 0.82 C ATOM 279 CD1 TRP A 21 -0.110 1.116 3.794 1.00 1.72 C ATOM 280 CD2 TRP A 21 1.076 2.279 5.296 1.00 1.34 C ATOM 281 NE1 TRP A 21 0.717 0.239 4.449 1.00 1.93 N ATOM 282 CE2 TRP A 21 1.450 0.925 5.378 1.00 1.61 C ATOM 283 CE3 TRP A 21 1.689 3.196 6.150 1.00 2.36 C ATOM 284 CZ2 TRP A 21 2.412 0.472 6.275 1.00 2.22 C ATOM 285 CZ3 TRP A 21 2.643 2.744 7.040 1.00 3.15 C ATOM 286 CH2 TRP A 21 2.995 1.392 7.098 1.00 2.92 C ATOM 0 H TRP A 21 0.032 5.336 5.457 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.489 4.631 4.295 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -1.192 3.384 2.898 1.00 0.58 H new ATOM 0 HB3 TRP A 21 0.099 4.374 3.548 1.00 0.58 H new ATOM 0 HD1 TRP A 21 -0.804 0.845 3.012 1.00 1.72 H new ATOM 0 HE1 TRP A 21 0.776 -0.764 4.272 1.00 1.93 H new ATOM 0 HE3 TRP A 21 1.422 4.242 6.116 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 2.688 -0.571 6.319 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 3.126 3.447 7.703 1.00 3.15 H new ATOM 0 HH2 TRP A 21 3.743 1.069 7.808 1.00 2.92 H new ATOM 297 N LYS A 22 -3.126 2.448 5.333 1.00 0.41 N ATOM 298 CA LYS A 22 -3.797 1.441 6.134 1.00 0.43 C ATOM 299 C LYS A 22 -3.799 0.101 5.430 1.00 0.46 C ATOM 300 O LYS A 22 -3.427 -0.002 4.257 1.00 0.50 O ATOM 301 CB LYS A 22 -5.230 1.854 6.407 1.00 0.50 C ATOM 302 CG LYS A 22 -5.333 3.151 7.162 1.00 0.82 C ATOM 303 CD LYS A 22 -4.702 3.014 8.513 1.00 0.86 C ATOM 304 CE LYS A 22 -5.088 4.167 9.362 1.00 1.54 C ATOM 305 NZ LYS A 22 -4.270 5.378 9.076 1.00 2.06 N ATOM 0 H LYS A 22 -3.502 2.544 4.390 1.00 0.41 H new ATOM 0 HA LYS A 22 -3.253 1.350 7.074 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.762 1.948 5.460 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.727 1.068 6.976 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.841 3.946 6.602 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.380 3.436 7.269 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -5.020 2.082 8.981 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -3.617 2.968 8.416 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -6.141 4.397 9.202 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -4.977 3.896 10.412 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -4.855 6.229 9.198 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -3.464 5.415 9.732 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -3.919 5.337 8.098 1.00 2.06 H new ATOM 319 N THR A 23 -4.238 -0.910 6.152 1.00 0.52 N ATOM 320 CA THR A 23 -4.311 -2.259 5.628 1.00 0.59 C ATOM 321 C THR A 23 -5.742 -2.775 5.624 1.00 0.61 C ATOM 322 O THR A 23 -6.532 -2.467 6.519 1.00 0.75 O ATOM 323 CB THR A 23 -3.433 -3.227 6.444 1.00 0.73 C ATOM 324 OG1 THR A 23 -3.926 -3.340 7.788 1.00 0.84 O ATOM 325 CG2 THR A 23 -2.004 -2.728 6.472 1.00 0.79 C ATOM 0 H THR A 23 -4.554 -0.820 7.118 1.00 0.52 H new ATOM 0 HA THR A 23 -3.942 -2.217 4.603 1.00 0.59 H new ATOM 0 HB THR A 23 -3.467 -4.208 5.970 1.00 0.73 H new ATOM 0 HG1 THR A 23 -3.359 -3.959 8.293 1.00 0.84 H new ATOM 0 HG21 THR A 23 -1.389 -3.417 7.051 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.620 -2.667 5.454 1.00 0.79 H new ATOM 0 HG23 THR A 23 -1.972 -1.740 6.932 1.00 0.79 H new ATOM 333 N ALA A 24 -6.069 -3.540 4.599 1.00 0.56 N ATOM 334 CA ALA A 24 -7.345 -4.226 4.516 1.00 0.58 C ATOM 335 C ALA A 24 -7.264 -5.303 3.462 1.00 0.50 C ATOM 336 O ALA A 24 -6.264 -5.411 2.757 1.00 0.49 O ATOM 337 CB ALA A 24 -8.473 -3.265 4.193 1.00 0.67 C ATOM 0 H ALA A 24 -5.457 -3.703 3.800 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.560 -4.672 5.487 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -9.414 -3.813 4.139 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -8.540 -2.507 4.973 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -8.278 -2.784 3.235 1.00 0.67 H new ATOM 343 N ARG A 25 -8.302 -6.097 3.361 1.00 0.51 N ATOM 344 CA ARG A 25 -8.319 -7.210 2.445 1.00 0.49 C ATOM 345 C ARG A 25 -9.594 -7.188 1.611 1.00 0.62 C ATOM 346 O ARG A 25 -10.579 -6.558 1.997 1.00 0.79 O ATOM 347 CB ARG A 25 -8.245 -8.508 3.238 1.00 0.56 C ATOM 348 CG ARG A 25 -7.084 -8.587 4.204 1.00 1.21 C ATOM 349 CD ARG A 25 -7.205 -9.779 5.134 1.00 1.29 C ATOM 350 NE ARG A 25 -7.053 -11.058 4.441 1.00 1.90 N ATOM 351 CZ ARG A 25 -7.506 -12.218 4.927 1.00 2.36 C ATOM 352 NH1 ARG A 25 -8.222 -12.237 6.042 1.00 2.40 N ATOM 353 NH2 ARG A 25 -7.255 -13.353 4.292 1.00 3.31 N ATOM 0 H ARG A 25 -9.155 -5.990 3.909 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.463 -7.137 1.774 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -9.174 -8.632 3.795 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -8.178 -9.342 2.540 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -6.150 -8.655 3.645 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -7.037 -7.670 4.792 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -6.449 -9.702 5.915 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -8.177 -9.752 5.627 1.00 1.29 H new ATOM 0 HE ARG A 25 -6.576 -11.065 3.539 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -8.428 -11.366 6.531 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -8.567 -13.123 6.412 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -6.714 -13.345 3.428 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -7.603 -14.235 4.667 1.00 3.31 H new ATOM 367 N ASP A 26 -9.566 -7.863 0.472 1.00 0.64 N ATOM 368 CA ASP A 26 -10.770 -8.051 -0.330 1.00 0.81 C ATOM 369 C ASP A 26 -11.469 -9.324 0.084 1.00 0.82 C ATOM 370 O ASP A 26 -10.895 -10.130 0.821 1.00 0.76 O ATOM 371 CB ASP A 26 -10.471 -8.106 -1.839 1.00 0.94 C ATOM 372 CG ASP A 26 -10.394 -6.738 -2.493 1.00 1.37 C ATOM 373 OD1 ASP A 26 -11.356 -5.954 -2.362 1.00 1.94 O ATOM 374 OD2 ASP A 26 -9.342 -6.418 -3.091 1.00 1.65 O ATOM 0 H ASP A 26 -8.726 -8.290 0.081 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.411 -7.188 -0.150 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -9.527 -8.628 -1.995 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -11.245 -8.693 -2.333 1.00 0.94 H new ATOM 379 N PRO A 27 -12.712 -9.520 -0.364 1.00 0.99 N ATOM 380 CA PRO A 27 -13.488 -10.719 -0.085 1.00 1.11 C ATOM 381 C PRO A 27 -12.689 -12.013 -0.265 1.00 1.08 C ATOM 382 O PRO A 27 -12.813 -12.949 0.529 1.00 1.23 O ATOM 383 CB PRO A 27 -14.625 -10.645 -1.120 1.00 1.27 C ATOM 384 CG PRO A 27 -14.249 -9.532 -2.027 1.00 1.30 C ATOM 385 CD PRO A 27 -13.502 -8.585 -1.161 1.00 1.17 C ATOM 0 HA PRO A 27 -13.822 -10.748 0.952 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.723 -11.583 -1.666 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -15.584 -10.455 -0.639 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -13.633 -9.885 -2.854 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -15.130 -9.061 -2.464 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.878 -7.901 -1.736 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -14.164 -7.974 -0.548 1.00 1.17 H new ATOM 393 N GLU A 28 -11.836 -12.046 -1.283 1.00 1.03 N ATOM 394 CA GLU A 28 -11.119 -13.262 -1.632 1.00 1.17 C ATOM 395 C GLU A 28 -9.796 -13.376 -0.882 1.00 1.11 C ATOM 396 O GLU A 28 -8.770 -13.723 -1.461 1.00 1.20 O ATOM 397 CB GLU A 28 -10.877 -13.300 -3.137 1.00 1.33 C ATOM 398 CG GLU A 28 -12.161 -13.452 -3.924 1.00 1.49 C ATOM 399 CD GLU A 28 -12.765 -14.831 -3.790 1.00 2.05 C ATOM 400 OE1 GLU A 28 -12.402 -15.720 -4.584 1.00 2.22 O ATOM 401 OE2 GLU A 28 -13.608 -15.030 -2.890 1.00 2.81 O ATOM 0 H GLU A 28 -11.626 -11.245 -1.879 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.734 -14.112 -1.337 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.372 -12.384 -3.444 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -10.209 -14.128 -3.374 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -12.882 -12.709 -3.583 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -11.964 -13.246 -4.976 1.00 1.49 H new ATOM 408 N GLY A 29 -9.848 -13.086 0.408 1.00 1.05 N ATOM 409 CA GLY A 29 -8.746 -13.368 1.320 1.00 1.11 C ATOM 410 C GLY A 29 -7.416 -12.691 0.990 1.00 0.98 C ATOM 411 O GLY A 29 -6.423 -12.937 1.678 1.00 1.12 O ATOM 0 H GLY A 29 -10.654 -12.649 0.854 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -9.045 -13.068 2.324 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -8.587 -14.446 1.344 1.00 1.11 H new ATOM 415 N LYS A 30 -7.371 -11.838 -0.027 1.00 0.81 N ATOM 416 CA LYS A 30 -6.143 -11.112 -0.331 1.00 0.80 C ATOM 417 C LYS A 30 -6.057 -9.860 0.520 1.00 0.59 C ATOM 418 O LYS A 30 -7.028 -9.122 0.637 1.00 0.51 O ATOM 419 CB LYS A 30 -6.062 -10.726 -1.811 1.00 0.98 C ATOM 420 CG LYS A 30 -5.383 -11.762 -2.689 1.00 1.63 C ATOM 421 CD LYS A 30 -6.300 -12.917 -3.033 1.00 2.29 C ATOM 422 CE LYS A 30 -5.572 -13.977 -3.841 1.00 3.20 C ATOM 423 NZ LYS A 30 -4.501 -14.647 -3.054 1.00 3.71 N ATOM 0 H LYS A 30 -8.156 -11.634 -0.646 1.00 0.81 H new ATOM 0 HA LYS A 30 -5.307 -11.774 -0.107 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -7.071 -10.554 -2.186 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -5.524 -9.782 -1.900 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -5.041 -11.287 -3.608 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -4.498 -12.143 -2.179 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -6.691 -13.360 -2.117 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -7.156 -12.549 -3.599 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -6.288 -14.723 -4.186 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -5.136 -13.519 -4.729 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -4.194 -15.509 -3.549 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -3.692 -14.002 -2.948 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -4.867 -14.900 -2.114 1.00 3.71 H new ATOM 437 N ILE A 31 -4.884 -9.613 1.076 1.00 0.64 N ATOM 438 CA ILE A 31 -4.646 -8.446 1.916 1.00 0.56 C ATOM 439 C ILE A 31 -3.844 -7.414 1.119 1.00 0.56 C ATOM 440 O ILE A 31 -2.903 -7.772 0.408 1.00 0.69 O ATOM 441 CB ILE A 31 -3.859 -8.813 3.199 1.00 0.69 C ATOM 442 CG1 ILE A 31 -3.432 -7.546 3.941 1.00 0.72 C ATOM 443 CG2 ILE A 31 -2.648 -9.674 2.877 1.00 0.85 C ATOM 444 CD1 ILE A 31 -4.164 -7.313 5.238 1.00 0.85 C ATOM 0 H ILE A 31 -4.068 -10.214 0.960 1.00 0.64 H new ATOM 0 HA ILE A 31 -5.613 -8.041 2.215 1.00 0.56 H new ATOM 0 HB ILE A 31 -4.519 -9.393 3.844 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -2.363 -7.601 4.145 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -3.588 -6.687 3.289 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -2.117 -9.914 3.798 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.975 -10.596 2.395 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.983 -9.130 2.206 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -3.802 -6.395 5.700 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -5.232 -7.224 5.042 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -3.988 -8.152 5.911 1.00 0.85 H new ATOM 456 N TYR A 32 -4.214 -6.147 1.219 1.00 0.47 N ATOM 457 CA TYR A 32 -3.538 -5.104 0.459 1.00 0.49 C ATOM 458 C TYR A 32 -3.128 -3.952 1.365 1.00 0.42 C ATOM 459 O TYR A 32 -3.413 -3.946 2.563 1.00 0.42 O ATOM 460 CB TYR A 32 -4.459 -4.545 -0.627 1.00 0.59 C ATOM 461 CG TYR A 32 -5.000 -5.563 -1.603 1.00 0.99 C ATOM 462 CD1 TYR A 32 -6.110 -6.335 -1.287 1.00 0.90 C ATOM 463 CD2 TYR A 32 -4.384 -5.769 -2.831 1.00 2.11 C ATOM 464 CE1 TYR A 32 -6.592 -7.283 -2.170 1.00 1.77 C ATOM 465 CE2 TYR A 32 -4.858 -6.715 -3.713 1.00 3.06 C ATOM 466 CZ TYR A 32 -6.031 -7.399 -3.411 1.00 2.85 C ATOM 467 OH TYR A 32 -6.423 -8.417 -4.260 1.00 3.83 O ATOM 0 H TYR A 32 -4.973 -5.816 1.814 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.654 -5.555 0.007 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -5.300 -4.046 -0.145 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -3.914 -3.784 -1.186 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -6.604 -6.193 -0.337 1.00 0.90 H new ATOM 0 HD2 TYR A 32 -3.520 -5.178 -3.098 1.00 2.11 H new ATOM 0 HE1 TYR A 32 -7.408 -7.929 -1.881 1.00 1.77 H new ATOM 0 HE2 TYR A 32 -4.325 -6.923 -4.629 1.00 3.06 H new ATOM 0 HH TYR A 32 -5.925 -8.351 -5.101 1.00 3.83 H new ATOM 477 N TYR A 33 -2.480 -2.972 0.759 1.00 0.47 N ATOM 478 CA TYR A 33 -2.072 -1.757 1.432 1.00 0.46 C ATOM 479 C TYR A 33 -2.691 -0.564 0.728 1.00 0.41 C ATOM 480 O TYR A 33 -2.744 -0.536 -0.495 1.00 0.49 O ATOM 481 CB TYR A 33 -0.555 -1.653 1.401 1.00 0.63 C ATOM 482 CG TYR A 33 0.142 -2.760 2.167 1.00 0.60 C ATOM 483 CD1 TYR A 33 0.002 -2.877 3.544 1.00 0.80 C ATOM 484 CD2 TYR A 33 0.922 -3.704 1.507 1.00 0.77 C ATOM 485 CE1 TYR A 33 0.621 -3.899 4.242 1.00 0.94 C ATOM 486 CE2 TYR A 33 1.540 -4.730 2.198 1.00 0.89 C ATOM 487 CZ TYR A 33 1.388 -4.822 3.566 1.00 0.90 C ATOM 488 OH TYR A 33 1.998 -5.844 4.258 1.00 1.13 O ATOM 0 H TYR A 33 -2.220 -3.001 -0.227 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.408 -1.774 2.469 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.218 -1.671 0.364 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.256 -0.691 1.816 1.00 0.63 H new ATOM 0 HD1 TYR A 33 -0.600 -2.158 4.079 1.00 0.80 H new ATOM 0 HD2 TYR A 33 1.047 -3.634 0.437 1.00 0.77 H new ATOM 0 HE1 TYR A 33 0.503 -3.973 5.313 1.00 0.94 H new ATOM 0 HE2 TYR A 33 2.139 -5.456 1.669 1.00 0.89 H new ATOM 0 HH TYR A 33 2.500 -6.408 3.633 1.00 1.13 H new ATOM 498 N TYR A 34 -3.162 0.414 1.484 1.00 0.37 N ATOM 499 CA TYR A 34 -3.889 1.539 0.897 1.00 0.38 C ATOM 500 C TYR A 34 -3.369 2.871 1.406 1.00 0.35 C ATOM 501 O TYR A 34 -3.357 3.121 2.607 1.00 0.43 O ATOM 502 CB TYR A 34 -5.387 1.423 1.200 1.00 0.56 C ATOM 503 CG TYR A 34 -5.996 0.088 0.824 1.00 0.73 C ATOM 504 CD1 TYR A 34 -5.881 -0.411 -0.466 1.00 1.58 C ATOM 505 CD2 TYR A 34 -6.682 -0.672 1.760 1.00 1.02 C ATOM 506 CE1 TYR A 34 -6.433 -1.626 -0.814 1.00 2.24 C ATOM 507 CE2 TYR A 34 -7.239 -1.890 1.417 1.00 1.67 C ATOM 508 CZ TYR A 34 -7.111 -2.363 0.129 1.00 2.19 C ATOM 509 OH TYR A 34 -7.664 -3.573 -0.218 1.00 2.97 O ATOM 0 H TYR A 34 -3.058 0.457 2.498 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.730 1.501 -0.181 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.545 1.595 2.265 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.916 2.214 0.668 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.350 0.163 -1.211 1.00 1.58 H new ATOM 0 HD2 TYR A 34 -6.782 -0.307 2.771 1.00 1.02 H new ATOM 0 HE1 TYR A 34 -6.333 -1.997 -1.823 1.00 2.24 H new ATOM 0 HE2 TYR A 34 -7.773 -2.469 2.156 1.00 1.67 H new ATOM 0 HH TYR A 34 -8.107 -3.966 0.563 1.00 2.97 H new ATOM 519 N HIS A 35 -2.959 3.731 0.481 1.00 0.35 N ATOM 520 CA HIS A 35 -2.445 5.034 0.819 1.00 0.39 C ATOM 521 C HIS A 35 -3.511 6.083 0.570 1.00 0.39 C ATOM 522 O HIS A 35 -3.928 6.303 -0.563 1.00 0.45 O ATOM 523 CB HIS A 35 -1.184 5.330 0.005 1.00 0.47 C ATOM 524 CG HIS A 35 -0.008 4.468 0.374 1.00 1.20 C ATOM 525 ND1 HIS A 35 0.949 4.844 1.300 1.00 2.03 N ATOM 526 CD2 HIS A 35 0.358 3.236 -0.055 1.00 1.94 C ATOM 527 CE1 HIS A 35 1.846 3.883 1.418 1.00 2.59 C ATOM 528 NE2 HIS A 35 1.510 2.901 0.611 1.00 2.50 N ATOM 0 H HIS A 35 -2.977 3.536 -0.520 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.178 5.055 1.875 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.405 5.193 -1.053 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -0.912 6.377 0.141 1.00 0.47 H new ATOM 0 HD2 HIS A 35 -0.160 2.631 -0.784 1.00 1.94 H new ATOM 0 HE1 HIS A 35 2.709 3.900 2.067 1.00 2.59 H new ATOM 0 HE2 HIS A 35 2.025 2.028 0.498 1.00 2.50 H new ATOM 537 N VAL A 36 -3.928 6.728 1.639 1.00 0.40 N ATOM 538 CA VAL A 36 -5.112 7.565 1.635 1.00 0.47 C ATOM 539 C VAL A 36 -4.936 8.904 0.905 1.00 0.54 C ATOM 540 O VAL A 36 -5.844 9.329 0.195 1.00 0.62 O ATOM 541 CB VAL A 36 -5.533 7.810 3.088 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.182 6.562 3.661 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.315 8.175 3.913 1.00 0.54 C ATOM 0 H VAL A 36 -3.453 6.687 2.541 1.00 0.40 H new ATOM 0 HA VAL A 36 -5.882 7.032 1.077 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.252 8.628 3.117 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.477 6.747 4.694 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.063 6.307 3.072 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.472 5.735 3.629 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -4.614 8.349 4.946 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.593 7.359 3.877 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -3.860 9.080 3.510 1.00 0.54 H new ATOM 553 N ILE A 37 -3.779 9.557 1.046 1.00 0.57 N ATOM 554 CA ILE A 37 -3.555 10.836 0.365 1.00 0.67 C ATOM 555 C ILE A 37 -3.447 10.642 -1.138 1.00 0.61 C ATOM 556 O ILE A 37 -4.195 11.225 -1.924 1.00 0.68 O ATOM 557 CB ILE A 37 -2.261 11.549 0.847 1.00 0.80 C ATOM 558 CG1 ILE A 37 -2.472 12.172 2.213 1.00 0.96 C ATOM 559 CG2 ILE A 37 -1.814 12.623 -0.143 1.00 0.87 C ATOM 560 CD1 ILE A 37 -2.420 11.185 3.343 1.00 0.94 C ATOM 0 H ILE A 37 -2.997 9.230 1.613 1.00 0.57 H new ATOM 0 HA ILE A 37 -4.416 11.457 0.611 1.00 0.67 H new ATOM 0 HB ILE A 37 -1.478 10.794 0.913 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -1.712 12.936 2.375 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -3.438 12.676 2.227 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -0.906 13.102 0.225 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -1.615 12.165 -1.112 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -2.601 13.370 -0.249 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -2.579 11.705 4.288 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -3.198 10.434 3.206 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -1.445 10.699 3.357 1.00 0.94 H new ATOM 572 N THR A 38 -2.508 9.801 -1.510 1.00 0.54 N ATOM 573 CA THR A 38 -2.147 9.587 -2.898 1.00 0.53 C ATOM 574 C THR A 38 -3.121 8.670 -3.635 1.00 0.47 C ATOM 575 O THR A 38 -3.140 8.636 -4.864 1.00 0.51 O ATOM 576 CB THR A 38 -0.731 9.008 -2.972 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.586 7.965 -1.990 1.00 0.53 O ATOM 578 CG2 THR A 38 0.294 10.096 -2.712 1.00 0.68 C ATOM 0 H THR A 38 -1.967 9.240 -0.853 1.00 0.54 H new ATOM 0 HA THR A 38 -2.191 10.556 -3.395 1.00 0.53 H new ATOM 0 HB THR A 38 -0.567 8.598 -3.969 1.00 0.56 H new ATOM 0 HG1 THR A 38 0.365 7.825 -1.799 1.00 0.53 H new ATOM 0 HG21 THR A 38 1.297 9.672 -2.767 1.00 0.68 H new ATOM 0 HG22 THR A 38 0.190 10.881 -3.462 1.00 0.68 H new ATOM 0 HG23 THR A 38 0.133 10.518 -1.720 1.00 0.68 H new ATOM 586 N ARG A 39 -3.916 7.926 -2.865 1.00 0.42 N ATOM 587 CA ARG A 39 -4.830 6.920 -3.410 1.00 0.41 C ATOM 588 C ARG A 39 -4.046 5.802 -4.072 1.00 0.35 C ATOM 589 O ARG A 39 -4.291 5.454 -5.224 1.00 0.40 O ATOM 590 CB ARG A 39 -5.835 7.515 -4.409 1.00 0.53 C ATOM 591 CG ARG A 39 -7.046 8.144 -3.760 1.00 0.83 C ATOM 592 CD ARG A 39 -6.660 9.427 -3.080 1.00 1.37 C ATOM 593 NE ARG A 39 -7.589 9.790 -2.015 1.00 2.08 N ATOM 594 CZ ARG A 39 -8.188 10.971 -1.926 1.00 2.85 C ATOM 595 NH1 ARG A 39 -7.995 11.887 -2.867 1.00 3.22 N ATOM 596 NH2 ARG A 39 -8.993 11.230 -0.905 1.00 3.62 N ATOM 0 H ARG A 39 -3.945 8.003 -1.848 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.402 6.524 -2.571 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.328 8.266 -5.015 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.166 6.729 -5.088 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -7.811 8.338 -4.511 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.479 7.455 -3.035 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -5.657 9.329 -2.666 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -6.624 10.230 -3.817 1.00 1.37 H new ATOM 0 HE ARG A 39 -7.790 9.095 -1.296 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -7.386 11.684 -3.659 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -8.456 12.794 -2.798 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -9.152 10.522 -0.188 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -9.454 12.137 -0.836 1.00 3.62 H new ATOM 610 N GLN A 40 -3.108 5.228 -3.338 1.00 0.30 N ATOM 611 CA GLN A 40 -2.292 4.171 -3.868 1.00 0.31 C ATOM 612 C GLN A 40 -2.558 2.896 -3.106 1.00 0.29 C ATOM 613 O GLN A 40 -3.104 2.921 -2.007 1.00 0.29 O ATOM 614 CB GLN A 40 -0.832 4.549 -3.740 1.00 0.37 C ATOM 615 CG GLN A 40 -0.486 5.843 -4.430 1.00 0.43 C ATOM 616 CD GLN A 40 0.904 6.322 -4.121 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.413 6.114 -3.024 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.519 6.977 -5.085 1.00 0.71 N ATOM 0 H GLN A 40 -2.899 5.483 -2.373 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.534 4.017 -4.920 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.577 4.630 -2.683 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.219 3.749 -4.156 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -0.588 5.712 -5.507 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.202 6.609 -4.133 1.00 0.43 H new ATOM 0 HE21 GLN A 40 1.052 7.124 -5.980 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.462 7.337 -4.936 1.00 0.71 H new ATOM 627 N THR A 41 -2.177 1.792 -3.690 1.00 0.34 N ATOM 628 CA THR A 41 -2.398 0.502 -3.087 1.00 0.35 C ATOM 629 C THR A 41 -1.255 -0.434 -3.432 1.00 0.48 C ATOM 630 O THR A 41 -0.739 -0.398 -4.548 1.00 0.62 O ATOM 631 CB THR A 41 -3.754 -0.103 -3.507 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.776 -1.520 -3.307 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.064 0.230 -4.945 1.00 0.45 C ATOM 0 H THR A 41 -1.706 1.759 -4.594 1.00 0.34 H new ATOM 0 HA THR A 41 -2.431 0.636 -2.006 1.00 0.35 H new ATOM 0 HB THR A 41 -4.524 0.338 -2.874 1.00 0.39 H new ATOM 0 HG1 THR A 41 -4.446 -1.744 -2.628 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.024 -0.206 -5.221 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.109 1.312 -5.066 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.283 -0.175 -5.589 1.00 0.45 H new ATOM 641 N GLN A 42 -0.832 -1.238 -2.468 1.00 0.51 N ATOM 642 CA GLN A 42 0.241 -2.179 -2.712 1.00 0.65 C ATOM 643 C GLN A 42 -0.195 -3.584 -2.340 1.00 0.67 C ATOM 644 O GLN A 42 -0.657 -3.833 -1.229 1.00 0.74 O ATOM 645 CB GLN A 42 1.457 -1.788 -1.876 1.00 0.90 C ATOM 646 CG GLN A 42 1.874 -0.337 -2.041 1.00 1.09 C ATOM 647 CD GLN A 42 2.904 0.097 -1.025 1.00 1.70 C ATOM 648 OE1 GLN A 42 2.556 0.562 0.060 1.00 2.55 O ATOM 649 NE2 GLN A 42 4.166 -0.025 -1.368 1.00 2.06 N ATOM 0 H GLN A 42 -1.212 -1.256 -1.522 1.00 0.51 H new ATOM 0 HA GLN A 42 0.497 -2.157 -3.771 1.00 0.65 H new ATOM 0 HB2 GLN A 42 1.239 -1.976 -0.825 1.00 0.90 H new ATOM 0 HB3 GLN A 42 2.295 -2.430 -2.148 1.00 0.90 H new ATOM 0 HG2 GLN A 42 2.276 -0.191 -3.044 1.00 1.09 H new ATOM 0 HG3 GLN A 42 0.994 0.301 -1.955 1.00 1.09 H new ATOM 0 HE21 GLN A 42 4.412 -0.416 -2.278 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.900 0.271 -0.725 1.00 2.06 H new ATOM 658 N TRP A 43 -0.077 -4.493 -3.290 1.00 0.77 N ATOM 659 CA TRP A 43 -0.321 -5.901 -3.039 1.00 0.94 C ATOM 660 C TRP A 43 0.992 -6.612 -2.745 1.00 1.09 C ATOM 661 O TRP A 43 1.069 -7.473 -1.868 1.00 1.28 O ATOM 662 CB TRP A 43 -1.027 -6.539 -4.236 1.00 1.10 C ATOM 663 CG TRP A 43 -1.340 -7.994 -4.047 1.00 1.93 C ATOM 664 CD1 TRP A 43 -1.999 -8.561 -2.995 1.00 2.71 C ATOM 665 CD2 TRP A 43 -1.021 -9.063 -4.944 1.00 2.83 C ATOM 666 NE1 TRP A 43 -2.100 -9.920 -3.179 1.00 3.66 N ATOM 667 CE2 TRP A 43 -1.510 -10.251 -4.370 1.00 3.72 C ATOM 668 CE3 TRP A 43 -0.370 -9.130 -6.178 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -1.364 -11.492 -4.988 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -0.226 -10.360 -6.788 1.00 4.59 C ATOM 671 CH2 TRP A 43 -0.723 -11.524 -6.195 1.00 5.14 C ATOM 0 H TRP A 43 0.189 -4.278 -4.251 1.00 0.77 H new ATOM 0 HA TRP A 43 -0.970 -5.999 -2.169 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.954 -5.999 -4.430 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -0.400 -6.423 -5.120 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -2.385 -8.021 -2.143 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -2.542 -10.575 -2.534 1.00 3.66 H new ATOM 0 HE3 TRP A 43 0.014 -8.236 -6.646 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -1.743 -12.394 -4.531 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 0.280 -10.424 -7.740 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -0.598 -12.470 -6.702 1.00 5.14 H new