USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=11 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 HD1:sc= -0.425 K(o=-0.87,f=-2.2) USER MOD Set 1.2: A 38 THR OG1 : rot -170:sc= 0.0176 USER MOD Set 1.3: A 40 GLN : amide:sc= -0.464 K(o=-0.87,f=-2.8) USER MOD Single : A 8 SER OG : rot 180:sc= -0.288 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.02! C(o=-2!,f=-5.1!) USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00265) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= -0.0161 (180deg=-0.245) 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 USER MOD Single : A 41 THR OG1 : rot 57:sc= 1.03 USER MOD Single : A 42 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 4 -10.111 4.424 3.874 1.00 0.96 N ATOM 34 CA LEU A 4 -10.656 4.710 2.556 1.00 0.86 C ATOM 35 C LEU A 4 -11.111 3.430 1.863 1.00 0.82 C ATOM 36 O LEU A 4 -10.555 2.354 2.105 1.00 0.85 O ATOM 37 CB LEU A 4 -9.612 5.423 1.688 1.00 0.92 C ATOM 38 CG LEU A 4 -9.287 6.864 2.093 1.00 1.26 C ATOM 39 CD1 LEU A 4 -8.249 7.458 1.158 1.00 1.58 C ATOM 40 CD2 LEU A 4 -10.544 7.720 2.099 1.00 1.70 C ATOM 0 HA LEU A 4 -11.520 5.362 2.687 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -8.690 4.842 1.709 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -9.964 5.425 0.656 1.00 0.92 H new ATOM 0 HG LEU A 4 -8.878 6.849 3.103 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -8.030 8.482 1.461 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -7.336 6.864 1.203 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -8.634 7.455 0.138 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -10.289 8.739 2.390 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -10.985 7.726 1.102 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -11.261 7.309 2.810 1.00 1.70 H new ATOM 52 N PRO A 5 -12.141 3.531 1.004 1.00 0.84 N ATOM 53 CA PRO A 5 -12.563 2.427 0.134 1.00 0.88 C ATOM 54 C PRO A 5 -11.448 2.066 -0.844 1.00 0.82 C ATOM 55 O PRO A 5 -10.698 2.941 -1.282 1.00 0.76 O ATOM 56 CB PRO A 5 -13.775 2.996 -0.617 1.00 0.96 C ATOM 57 CG PRO A 5 -14.224 4.163 0.192 1.00 1.16 C ATOM 58 CD PRO A 5 -12.985 4.722 0.828 1.00 0.91 C ATOM 0 HA PRO A 5 -12.798 1.517 0.686 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.505 3.299 -1.629 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.567 2.252 -0.708 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -14.712 4.909 -0.435 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -14.948 3.859 0.948 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.506 5.467 0.193 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.203 5.207 1.779 1.00 0.91 H new ATOM 66 N PRO A 6 -11.322 0.776 -1.202 1.00 0.86 N ATOM 67 CA PRO A 6 -10.149 0.279 -1.925 1.00 0.80 C ATOM 68 C PRO A 6 -9.993 0.873 -3.322 1.00 0.73 C ATOM 69 O PRO A 6 -10.964 1.029 -4.067 1.00 0.80 O ATOM 70 CB PRO A 6 -10.396 -1.233 -2.025 1.00 0.91 C ATOM 71 CG PRO A 6 -11.459 -1.529 -1.023 1.00 1.16 C ATOM 72 CD PRO A 6 -12.296 -0.289 -0.938 1.00 0.99 C ATOM 0 HA PRO A 6 -9.231 0.553 -1.405 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -10.714 -1.513 -3.029 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -9.487 -1.794 -1.810 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -12.059 -2.385 -1.331 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -11.025 -1.775 -0.054 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -13.101 -0.293 -1.673 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -12.760 -0.180 0.042 1.00 0.99 H new ATOM 80 N PRO A 7 -8.744 1.198 -3.673 1.00 0.63 N ATOM 81 CA PRO A 7 -8.346 1.700 -4.984 1.00 0.58 C ATOM 82 C PRO A 7 -8.018 0.584 -5.972 1.00 0.60 C ATOM 83 O PRO A 7 -7.740 -0.552 -5.577 1.00 0.64 O ATOM 84 CB PRO A 7 -7.068 2.507 -4.686 1.00 0.51 C ATOM 85 CG PRO A 7 -6.805 2.351 -3.221 1.00 0.54 C ATOM 86 CD PRO A 7 -7.587 1.149 -2.780 1.00 0.60 C ATOM 0 HA PRO A 7 -9.149 2.274 -5.447 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -6.228 2.136 -5.273 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -7.201 3.557 -4.948 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.741 2.215 -3.029 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -7.116 3.240 -2.673 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -7.019 0.226 -2.898 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.877 1.213 -1.731 1.00 0.60 H new ATOM 94 N SER A 8 -8.073 0.907 -7.253 1.00 0.63 N ATOM 95 CA SER A 8 -7.459 0.068 -8.263 1.00 0.67 C ATOM 96 C SER A 8 -6.011 0.533 -8.365 1.00 0.57 C ATOM 97 O SER A 8 -5.752 1.736 -8.269 1.00 0.50 O ATOM 98 CB SER A 8 -8.191 0.237 -9.600 1.00 0.80 C ATOM 99 OG SER A 8 -7.674 -0.635 -10.590 1.00 1.57 O ATOM 0 H SER A 8 -8.535 1.741 -7.615 1.00 0.63 H new ATOM 0 HA SER A 8 -7.511 -0.990 -8.006 1.00 0.67 H new ATOM 0 HB2 SER A 8 -9.254 0.041 -9.461 1.00 0.80 H new ATOM 0 HB3 SER A 8 -8.098 1.269 -9.939 1.00 0.80 H new ATOM 0 HG SER A 8 -8.163 -0.504 -11.429 1.00 1.57 H new ATOM 105 N PRO A 9 -5.043 -0.378 -8.540 1.00 0.62 N ATOM 106 CA PRO A 9 -3.642 -0.019 -8.346 1.00 0.57 C ATOM 107 C PRO A 9 -3.050 0.806 -9.483 1.00 0.49 C ATOM 108 O PRO A 9 -3.249 0.515 -10.662 1.00 0.61 O ATOM 109 CB PRO A 9 -2.950 -1.379 -8.260 1.00 0.79 C ATOM 110 CG PRO A 9 -3.816 -2.306 -9.046 1.00 0.96 C ATOM 111 CD PRO A 9 -5.225 -1.791 -8.913 1.00 0.81 C ATOM 0 HA PRO A 9 -3.515 0.615 -7.469 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -1.942 -1.335 -8.673 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -2.856 -1.709 -7.225 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.509 -2.331 -10.092 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.738 -3.325 -8.667 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.778 -1.891 -9.847 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.782 -2.338 -8.152 1.00 0.81 H new ATOM 119 N PRO A 10 -2.315 1.861 -9.110 1.00 0.44 N ATOM 120 CA PRO A 10 -1.460 2.628 -9.997 1.00 0.52 C ATOM 121 C PRO A 10 -0.036 2.078 -10.021 1.00 0.51 C ATOM 122 O PRO A 10 0.404 1.429 -9.070 1.00 0.50 O ATOM 123 CB PRO A 10 -1.484 4.037 -9.380 1.00 0.67 C ATOM 124 CG PRO A 10 -2.133 3.901 -8.033 1.00 0.72 C ATOM 125 CD PRO A 10 -2.290 2.430 -7.765 1.00 0.56 C ATOM 0 HA PRO A 10 -1.801 2.600 -11.032 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.474 4.436 -9.286 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -2.042 4.728 -10.012 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.522 4.370 -7.262 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -3.102 4.401 -8.020 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.464 2.035 -7.173 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -3.207 2.214 -7.216 1.00 0.56 H new ATOM 133 N ALA A 11 0.685 2.347 -11.098 1.00 0.69 N ATOM 134 CA ALA A 11 2.113 2.052 -11.151 1.00 0.81 C ATOM 135 C ALA A 11 2.851 2.937 -10.154 1.00 0.71 C ATOM 136 O ALA A 11 3.865 2.548 -9.578 1.00 0.74 O ATOM 137 CB ALA A 11 2.653 2.267 -12.554 1.00 1.07 C ATOM 0 H ALA A 11 0.308 2.768 -11.947 1.00 0.69 H new ATOM 0 HA ALA A 11 2.270 1.006 -10.887 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.719 2.042 -12.572 1.00 1.07 H new ATOM 0 HB2 ALA A 11 2.131 1.609 -13.249 1.00 1.07 H new ATOM 0 HB3 ALA A 11 2.496 3.305 -12.849 1.00 1.07 H new ATOM 143 N ALA A 12 2.310 4.135 -9.964 1.00 0.69 N ATOM 144 CA ALA A 12 2.843 5.121 -9.030 1.00 0.69 C ATOM 145 C ALA A 12 2.839 4.628 -7.584 1.00 0.49 C ATOM 146 O ALA A 12 3.528 5.179 -6.742 1.00 0.53 O ATOM 147 CB ALA A 12 2.075 6.425 -9.142 1.00 0.87 C ATOM 0 H ALA A 12 1.478 4.453 -10.461 1.00 0.69 H new ATOM 0 HA ALA A 12 3.884 5.287 -9.307 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.485 7.150 -8.439 1.00 0.87 H new ATOM 0 HB2 ALA A 12 2.163 6.813 -10.157 1.00 0.87 H new ATOM 0 HB3 ALA A 12 1.024 6.249 -8.911 1.00 0.87 H new ATOM 153 N ALA A 13 2.064 3.590 -7.313 1.00 0.39 N ATOM 154 CA ALA A 13 1.792 3.138 -5.943 1.00 0.49 C ATOM 155 C ALA A 13 3.063 2.845 -5.138 1.00 0.62 C ATOM 156 O ALA A 13 3.062 2.961 -3.911 1.00 0.82 O ATOM 157 CB ALA A 13 0.915 1.904 -5.974 1.00 0.58 C ATOM 0 H ALA A 13 1.602 3.032 -8.031 1.00 0.39 H new ATOM 0 HA ALA A 13 1.281 3.958 -5.440 1.00 0.49 H new ATOM 0 HB1 ALA A 13 0.716 1.573 -4.955 1.00 0.58 H new ATOM 0 HB2 ALA A 13 -0.027 2.140 -6.469 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.424 1.110 -6.521 1.00 0.58 H new ATOM 163 N THR A 14 4.121 2.437 -5.823 1.00 0.64 N ATOM 164 CA THR A 14 5.379 2.093 -5.168 1.00 0.88 C ATOM 165 C THR A 14 6.130 3.342 -4.685 1.00 0.81 C ATOM 166 O THR A 14 6.981 3.248 -3.797 1.00 1.02 O ATOM 167 CB THR A 14 6.300 1.259 -6.090 1.00 1.09 C ATOM 168 OG1 THR A 14 7.489 0.875 -5.385 1.00 1.44 O ATOM 169 CG2 THR A 14 6.680 2.036 -7.345 1.00 1.05 C ATOM 0 H THR A 14 4.135 2.335 -6.838 1.00 0.64 H new ATOM 0 HA THR A 14 5.115 1.487 -4.301 1.00 0.88 H new ATOM 0 HB THR A 14 5.749 0.368 -6.391 1.00 1.09 H new ATOM 0 HG1 THR A 14 8.064 0.346 -5.977 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.327 1.422 -7.971 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.778 2.295 -7.900 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.207 2.948 -7.063 1.00 1.05 H new ATOM 177 N ILE A 15 5.846 4.491 -5.305 1.00 0.60 N ATOM 178 CA ILE A 15 6.556 5.737 -5.031 1.00 0.63 C ATOM 179 C ILE A 15 6.377 6.211 -3.571 1.00 0.74 C ATOM 180 O ILE A 15 5.917 5.460 -2.711 1.00 1.22 O ATOM 181 CB ILE A 15 6.086 6.841 -6.023 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.182 7.881 -6.247 1.00 0.71 C ATOM 183 CG2 ILE A 15 4.804 7.517 -5.542 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.442 7.303 -6.843 1.00 0.79 C ATOM 0 H ILE A 15 5.116 4.580 -6.012 1.00 0.60 H new ATOM 0 HA ILE A 15 7.620 5.546 -5.172 1.00 0.63 H new ATOM 0 HB ILE A 15 5.874 6.352 -6.974 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.802 8.662 -6.905 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.423 8.355 -5.296 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.505 8.282 -6.259 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.012 6.774 -5.453 1.00 0.65 H new ATOM 0 HG23 ILE A 15 4.979 7.979 -4.570 1.00 0.65 H new ATOM 0 HD11 ILE A 15 9.179 8.095 -6.976 1.00 0.79 H new ATOM 0 HD12 ILE A 15 8.845 6.542 -6.175 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.214 6.854 -7.810 1.00 0.79 H new ATOM 196 N VAL A 16 6.743 7.471 -3.328 1.00 0.91 N ATOM 197 CA VAL A 16 6.735 8.080 -1.997 1.00 1.01 C ATOM 198 C VAL A 16 5.476 7.737 -1.217 1.00 0.88 C ATOM 199 O VAL A 16 4.361 7.744 -1.744 1.00 0.96 O ATOM 200 CB VAL A 16 6.887 9.615 -2.090 1.00 1.34 C ATOM 201 CG1 VAL A 16 6.965 10.239 -0.705 1.00 1.47 C ATOM 202 CG2 VAL A 16 8.115 9.975 -2.917 1.00 1.56 C ATOM 0 H VAL A 16 7.058 8.106 -4.061 1.00 0.91 H new ATOM 0 HA VAL A 16 7.588 7.666 -1.459 1.00 1.01 H new ATOM 0 HB VAL A 16 6.005 10.018 -2.587 1.00 1.34 H new ATOM 0 HG11 VAL A 16 7.072 11.320 -0.798 1.00 1.47 H new ATOM 0 HG12 VAL A 16 6.054 10.011 -0.151 1.00 1.47 H new ATOM 0 HG13 VAL A 16 7.825 9.834 -0.171 1.00 1.47 H new ATOM 0 HG21 VAL A 16 8.210 11.059 -2.974 1.00 1.56 H new ATOM 0 HG22 VAL A 16 9.005 9.557 -2.447 1.00 1.56 H new ATOM 0 HG23 VAL A 16 8.009 9.566 -3.922 1.00 1.56 H new ATOM 212 N LEU A 17 5.679 7.454 0.051 1.00 0.81 N ATOM 213 CA LEU A 17 4.654 6.871 0.875 1.00 0.72 C ATOM 214 C LEU A 17 4.511 7.646 2.179 1.00 0.69 C ATOM 215 O LEU A 17 5.500 7.944 2.852 1.00 0.77 O ATOM 216 CB LEU A 17 5.033 5.406 1.117 1.00 0.81 C ATOM 217 CG LEU A 17 4.049 4.565 1.935 1.00 1.50 C ATOM 218 CD1 LEU A 17 4.210 3.095 1.592 1.00 1.79 C ATOM 219 CD2 LEU A 17 4.272 4.769 3.423 1.00 2.36 C ATOM 0 H LEU A 17 6.560 7.623 0.536 1.00 0.81 H new ATOM 0 HA LEU A 17 3.684 6.918 0.381 1.00 0.72 H new ATOM 0 HB2 LEU A 17 5.167 4.925 0.148 1.00 0.81 H new ATOM 0 HB3 LEU A 17 5.999 5.384 1.621 1.00 0.81 H new ATOM 0 HG LEU A 17 3.038 4.887 1.687 1.00 1.50 H new ATOM 0 HD11 LEU A 17 3.506 2.505 2.179 1.00 1.79 H new ATOM 0 HD12 LEU A 17 4.012 2.945 0.531 1.00 1.79 H new ATOM 0 HD13 LEU A 17 5.228 2.778 1.820 1.00 1.79 H new ATOM 0 HD21 LEU A 17 3.562 4.162 3.984 1.00 2.36 H new ATOM 0 HD22 LEU A 17 5.288 4.472 3.683 1.00 2.36 H new ATOM 0 HD23 LEU A 17 4.127 5.820 3.672 1.00 2.36 H new ATOM 231 N PRO A 18 3.270 8.007 2.531 1.00 0.71 N ATOM 232 CA PRO A 18 2.953 8.656 3.794 1.00 0.72 C ATOM 233 C PRO A 18 2.525 7.656 4.870 1.00 0.58 C ATOM 234 O PRO A 18 1.814 6.690 4.588 1.00 0.60 O ATOM 235 CB PRO A 18 1.781 9.556 3.404 1.00 0.92 C ATOM 236 CG PRO A 18 1.089 8.846 2.280 1.00 1.14 C ATOM 237 CD PRO A 18 2.069 7.850 1.698 1.00 0.91 C ATOM 0 HA PRO A 18 3.805 9.181 4.226 1.00 0.72 H new ATOM 0 HB2 PRO A 18 1.106 9.709 4.246 1.00 0.92 H new ATOM 0 HB3 PRO A 18 2.129 10.541 3.091 1.00 0.92 H new ATOM 0 HG2 PRO A 18 0.195 8.338 2.641 1.00 1.14 H new ATOM 0 HG3 PRO A 18 0.767 9.556 1.519 1.00 1.14 H new ATOM 0 HD2 PRO A 18 1.680 6.833 1.745 1.00 0.91 H new ATOM 0 HD3 PRO A 18 2.279 8.062 0.650 1.00 0.91 H new ATOM 245 N PRO A 19 2.950 7.894 6.125 1.00 0.57 N ATOM 246 CA PRO A 19 2.649 7.025 7.281 1.00 0.60 C ATOM 247 C PRO A 19 1.156 6.820 7.515 1.00 0.57 C ATOM 248 O PRO A 19 0.740 5.886 8.193 1.00 0.62 O ATOM 249 CB PRO A 19 3.233 7.818 8.436 1.00 0.75 C ATOM 250 CG PRO A 19 4.352 8.558 7.837 1.00 0.80 C ATOM 251 CD PRO A 19 3.809 9.023 6.529 1.00 0.67 C ATOM 0 HA PRO A 19 3.051 6.021 7.145 1.00 0.60 H new ATOM 0 HB2 PRO A 19 2.495 8.494 8.868 1.00 0.75 H new ATOM 0 HB3 PRO A 19 3.573 7.162 9.238 1.00 0.75 H new ATOM 0 HG2 PRO A 19 4.659 9.395 8.463 1.00 0.80 H new ATOM 0 HG3 PRO A 19 5.227 7.922 7.704 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.243 9.949 6.630 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.601 9.211 5.804 1.00 0.67 H new ATOM 259 N ASN A 20 0.372 7.726 6.961 1.00 0.58 N ATOM 260 CA ASN A 20 -1.093 7.693 7.048 1.00 0.67 C ATOM 261 C ASN A 20 -1.688 6.425 6.433 1.00 0.59 C ATOM 262 O ASN A 20 -2.870 6.135 6.628 1.00 0.71 O ATOM 263 CB ASN A 20 -1.717 8.881 6.317 1.00 0.82 C ATOM 264 CG ASN A 20 -1.226 10.240 6.756 1.00 0.98 C ATOM 265 OD1 ASN A 20 -0.078 10.411 7.163 1.00 1.23 O ATOM 266 ND2 ASN A 20 -2.105 11.224 6.650 1.00 1.35 N ATOM 0 H ASN A 20 0.730 8.519 6.429 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.321 7.726 8.113 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -1.525 8.771 5.250 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.798 8.842 6.452 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -1.841 12.174 6.911 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -3.046 11.032 6.307 1.00 1.35 H new ATOM 273 N TRP A 21 -0.883 5.672 5.692 1.00 0.46 N ATOM 274 CA TRP A 21 -1.400 4.627 4.834 1.00 0.45 C ATOM 275 C TRP A 21 -1.852 3.436 5.659 1.00 0.41 C ATOM 276 O TRP A 21 -1.412 3.230 6.792 1.00 0.49 O ATOM 277 CB TRP A 21 -0.335 4.201 3.813 1.00 0.58 C ATOM 278 CG TRP A 21 0.782 3.380 4.392 1.00 0.82 C ATOM 279 CD1 TRP A 21 1.474 3.618 5.545 1.00 1.72 C ATOM 280 CD2 TRP A 21 1.344 2.192 3.830 1.00 1.34 C ATOM 281 NE1 TRP A 21 2.414 2.641 5.741 1.00 1.93 N ATOM 282 CE2 TRP A 21 2.359 1.757 4.701 1.00 1.61 C ATOM 283 CE3 TRP A 21 1.084 1.451 2.678 1.00 2.36 C ATOM 284 CZ2 TRP A 21 3.115 0.614 4.454 1.00 2.22 C ATOM 285 CZ3 TRP A 21 1.834 0.318 2.433 1.00 3.15 C ATOM 286 CH2 TRP A 21 2.840 -0.093 3.317 1.00 2.92 C ATOM 0 H TRP A 21 0.132 5.771 5.672 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.263 5.017 4.294 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -0.817 3.630 3.020 1.00 0.58 H new ATOM 0 HB3 TRP A 21 0.087 5.094 3.352 1.00 0.58 H new ATOM 0 HD1 TRP A 21 1.305 4.455 6.206 1.00 1.72 H new ATOM 0 HE1 TRP A 21 3.052 2.583 6.535 1.00 1.93 H new ATOM 0 HE3 TRP A 21 0.310 1.758 1.990 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 3.890 0.298 5.136 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 1.641 -0.262 1.543 1.00 3.15 H new ATOM 0 HH2 TRP A 21 3.408 -0.984 3.096 1.00 2.92 H new ATOM 297 N LYS A 22 -2.748 2.670 5.083 1.00 0.41 N ATOM 298 CA LYS A 22 -3.437 1.627 5.813 1.00 0.43 C ATOM 299 C LYS A 22 -3.324 0.287 5.114 1.00 0.46 C ATOM 300 O LYS A 22 -2.865 0.195 3.971 1.00 0.50 O ATOM 301 CB LYS A 22 -4.906 1.972 5.955 1.00 0.50 C ATOM 302 CG LYS A 22 -5.170 3.275 6.675 1.00 0.82 C ATOM 303 CD LYS A 22 -4.755 3.191 8.113 1.00 0.86 C ATOM 304 CE LYS A 22 -5.691 4.009 8.939 1.00 1.54 C ATOM 305 NZ LYS A 22 -5.551 5.470 8.678 1.00 2.06 N ATOM 0 H LYS A 22 -3.020 2.749 4.103 1.00 0.41 H new ATOM 0 HA LYS A 22 -2.966 1.555 6.793 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.354 2.021 4.962 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.407 1.166 6.491 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.627 4.082 6.183 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.230 3.520 6.613 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -4.766 2.154 8.448 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -3.734 3.553 8.232 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -6.716 3.702 8.732 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -5.506 3.812 9.995 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -6.209 5.996 9.287 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -4.576 5.768 8.884 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -5.770 5.667 7.681 1.00 2.06 H new ATOM 319 N THR A 23 -3.780 -0.734 5.813 1.00 0.52 N ATOM 320 CA THR A 23 -3.807 -2.089 5.303 1.00 0.59 C ATOM 321 C THR A 23 -5.232 -2.624 5.309 1.00 0.61 C ATOM 322 O THR A 23 -6.003 -2.346 6.228 1.00 0.75 O ATOM 323 CB THR A 23 -2.909 -3.007 6.153 1.00 0.73 C ATOM 324 OG1 THR A 23 -3.335 -2.993 7.523 1.00 0.84 O ATOM 325 CG2 THR A 23 -1.473 -2.541 6.076 1.00 0.79 C ATOM 0 H THR A 23 -4.146 -0.644 6.761 1.00 0.52 H new ATOM 0 HA THR A 23 -3.430 -2.076 4.280 1.00 0.59 H new ATOM 0 HB THR A 23 -2.987 -4.022 5.762 1.00 0.73 H new ATOM 0 HG1 THR A 23 -2.757 -3.582 8.051 1.00 0.84 H new ATOM 0 HG21 THR A 23 -0.845 -3.196 6.680 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.136 -2.570 5.040 1.00 0.79 H new ATOM 0 HG23 THR A 23 -1.401 -1.521 6.453 1.00 0.79 H new ATOM 333 N ALA A 24 -5.585 -3.369 4.281 1.00 0.56 N ATOM 334 CA ALA A 24 -6.914 -3.952 4.189 1.00 0.58 C ATOM 335 C ALA A 24 -6.879 -5.210 3.357 1.00 0.50 C ATOM 336 O ALA A 24 -5.855 -5.544 2.785 1.00 0.49 O ATOM 337 CB ALA A 24 -7.900 -2.968 3.591 1.00 0.67 C ATOM 0 H ALA A 24 -4.972 -3.587 3.496 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.242 -4.199 5.199 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -8.886 -3.430 3.534 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -7.952 -2.078 4.219 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -7.572 -2.687 2.590 1.00 0.67 H new ATOM 343 N ARG A 25 -7.987 -5.915 3.311 1.00 0.51 N ATOM 344 CA ARG A 25 -8.089 -7.122 2.521 1.00 0.49 C ATOM 345 C ARG A 25 -9.364 -7.090 1.679 1.00 0.62 C ATOM 346 O ARG A 25 -10.320 -6.387 2.022 1.00 0.79 O ATOM 347 CB ARG A 25 -8.116 -8.340 3.433 1.00 0.56 C ATOM 348 CG ARG A 25 -6.889 -8.524 4.301 1.00 1.21 C ATOM 349 CD ARG A 25 -7.104 -9.621 5.337 1.00 1.29 C ATOM 350 NE ARG A 25 -7.194 -10.951 4.735 1.00 1.90 N ATOM 351 CZ ARG A 25 -8.275 -11.733 4.796 1.00 2.36 C ATOM 352 NH1 ARG A 25 -9.386 -11.303 5.381 1.00 2.40 N ATOM 353 NH2 ARG A 25 -8.241 -12.948 4.269 1.00 3.31 N ATOM 0 H ARG A 25 -8.838 -5.670 3.817 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.223 -7.183 1.862 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -8.991 -8.271 4.079 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -8.243 -9.231 2.818 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -6.032 -8.774 3.675 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -6.653 -7.586 4.804 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -6.283 -9.605 6.054 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -8.018 -9.416 5.894 1.00 1.29 H new ATOM 0 HE ARG A 25 -6.378 -11.304 4.236 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -9.419 -10.369 5.789 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -10.207 -11.907 5.423 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -7.390 -13.285 3.818 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -9.065 -13.547 4.314 1.00 3.31 H new ATOM 367 N ASP A 26 -9.374 -7.846 0.589 1.00 0.64 N ATOM 368 CA ASP A 26 -10.577 -8.001 -0.219 1.00 0.81 C ATOM 369 C ASP A 26 -11.364 -9.196 0.261 1.00 0.82 C ATOM 370 O ASP A 26 -10.845 -10.005 1.038 1.00 0.76 O ATOM 371 CB ASP A 26 -10.265 -8.167 -1.714 1.00 0.94 C ATOM 372 CG ASP A 26 -9.717 -6.912 -2.361 1.00 1.37 C ATOM 373 OD1 ASP A 26 -10.284 -5.825 -2.123 1.00 1.94 O ATOM 374 OD2 ASP A 26 -8.689 -7.004 -3.066 1.00 1.65 O ATOM 0 H ASP A 26 -8.564 -8.361 0.244 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.161 -7.088 -0.103 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -9.544 -8.975 -1.839 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -11.174 -8.468 -2.235 1.00 0.94 H new ATOM 379 N PRO A 27 -12.617 -9.332 -0.180 1.00 0.99 N ATOM 380 CA PRO A 27 -13.451 -10.471 0.160 1.00 1.11 C ATOM 381 C PRO A 27 -12.758 -11.809 -0.110 1.00 1.08 C ATOM 382 O PRO A 27 -12.930 -12.777 0.633 1.00 1.23 O ATOM 383 CB PRO A 27 -14.671 -10.307 -0.763 1.00 1.27 C ATOM 384 CG PRO A 27 -14.255 -9.299 -1.765 1.00 1.30 C ATOM 385 CD PRO A 27 -13.350 -8.385 -1.019 1.00 1.17 C ATOM 0 HA PRO A 27 -13.697 -10.489 1.222 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.937 -11.251 -1.239 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -15.546 -9.973 -0.206 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -13.743 -9.764 -2.607 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -15.114 -8.764 -2.170 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.690 -7.827 -1.683 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.901 -7.653 -0.428 1.00 1.17 H new ATOM 393 N GLU A 28 -11.935 -11.833 -1.156 1.00 1.03 N ATOM 394 CA GLU A 28 -11.317 -13.065 -1.627 1.00 1.17 C ATOM 395 C GLU A 28 -9.980 -13.330 -0.932 1.00 1.11 C ATOM 396 O GLU A 28 -8.993 -13.700 -1.574 1.00 1.20 O ATOM 397 CB GLU A 28 -11.112 -12.970 -3.135 1.00 1.33 C ATOM 398 CG GLU A 28 -12.413 -12.777 -3.896 1.00 1.49 C ATOM 399 CD GLU A 28 -12.238 -11.956 -5.154 1.00 2.05 C ATOM 400 OE1 GLU A 28 -11.803 -12.516 -6.183 1.00 2.22 O ATOM 401 OE2 GLU A 28 -12.529 -10.740 -5.118 1.00 2.81 O ATOM 0 H GLU A 28 -11.681 -11.005 -1.695 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.979 -13.898 -1.388 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.442 -12.139 -3.354 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -10.621 -13.877 -3.488 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -12.824 -13.752 -4.158 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -13.140 -12.289 -3.247 1.00 1.49 H new ATOM 408 N GLY A 29 -9.970 -13.139 0.382 1.00 1.05 N ATOM 409 CA GLY A 29 -8.850 -13.552 1.220 1.00 1.11 C ATOM 410 C GLY A 29 -7.513 -12.911 0.866 1.00 0.98 C ATOM 411 O GLY A 29 -6.471 -13.340 1.354 1.00 1.12 O ATOM 0 H GLY A 29 -10.733 -12.696 0.894 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -9.086 -13.317 2.258 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -8.746 -14.635 1.154 1.00 1.11 H new ATOM 415 N LYS A 30 -7.531 -11.888 0.029 1.00 0.81 N ATOM 416 CA LYS A 30 -6.304 -11.202 -0.346 1.00 0.80 C ATOM 417 C LYS A 30 -6.114 -9.952 0.498 1.00 0.59 C ATOM 418 O LYS A 30 -7.060 -9.213 0.727 1.00 0.51 O ATOM 419 CB LYS A 30 -6.322 -10.832 -1.828 1.00 0.98 C ATOM 420 CG LYS A 30 -5.282 -11.577 -2.645 1.00 1.63 C ATOM 421 CD LYS A 30 -5.592 -13.062 -2.735 1.00 2.29 C ATOM 422 CE LYS A 30 -4.437 -13.833 -3.352 1.00 3.20 C ATOM 423 NZ LYS A 30 -3.242 -13.856 -2.464 1.00 3.71 N ATOM 0 H LYS A 30 -8.376 -11.515 -0.403 1.00 0.81 H new ATOM 0 HA LYS A 30 -5.469 -11.880 -0.166 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -7.311 -11.040 -2.235 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -6.154 -9.760 -1.930 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -5.237 -11.154 -3.648 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -4.299 -11.438 -2.196 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -5.801 -13.453 -1.739 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -6.492 -13.212 -3.332 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -4.754 -14.855 -3.560 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -4.170 -13.382 -4.308 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -2.579 -14.587 -2.793 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -2.773 -12.928 -2.488 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -3.537 -14.069 -1.490 1.00 3.71 H new ATOM 437 N ILE A 31 -4.887 -9.718 0.938 1.00 0.64 N ATOM 438 CA ILE A 31 -4.555 -8.543 1.737 1.00 0.56 C ATOM 439 C ILE A 31 -3.834 -7.516 0.848 1.00 0.56 C ATOM 440 O ILE A 31 -2.987 -7.883 0.035 1.00 0.69 O ATOM 441 CB ILE A 31 -3.638 -8.911 2.928 1.00 0.69 C ATOM 442 CG1 ILE A 31 -3.175 -7.651 3.657 1.00 0.72 C ATOM 443 CG2 ILE A 31 -2.438 -9.724 2.464 1.00 0.85 C ATOM 444 CD1 ILE A 31 -3.774 -7.476 5.029 1.00 0.85 C ATOM 0 H ILE A 31 -4.095 -10.333 0.753 1.00 0.64 H new ATOM 0 HA ILE A 31 -5.481 -8.126 2.132 1.00 0.56 H new ATOM 0 HB ILE A 31 -4.216 -9.523 3.620 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -2.089 -7.675 3.747 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -3.425 -6.781 3.050 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -1.811 -9.969 3.321 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.782 -10.644 1.992 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.860 -9.142 1.746 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -3.394 -6.558 5.478 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -4.859 -7.417 4.947 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -3.503 -8.326 5.656 1.00 0.85 H new ATOM 456 N TYR A 32 -4.191 -6.248 0.980 1.00 0.47 N ATOM 457 CA TYR A 32 -3.607 -5.193 0.160 1.00 0.49 C ATOM 458 C TYR A 32 -3.142 -4.011 1.009 1.00 0.42 C ATOM 459 O TYR A 32 -3.309 -3.990 2.232 1.00 0.42 O ATOM 460 CB TYR A 32 -4.632 -4.693 -0.863 1.00 0.59 C ATOM 461 CG TYR A 32 -4.800 -5.583 -2.071 1.00 0.99 C ATOM 462 CD1 TYR A 32 -5.406 -6.825 -1.950 1.00 0.90 C ATOM 463 CD2 TYR A 32 -4.347 -5.192 -3.323 1.00 2.11 C ATOM 464 CE1 TYR A 32 -5.558 -7.653 -3.044 1.00 1.77 C ATOM 465 CE2 TYR A 32 -4.493 -6.014 -4.421 1.00 3.06 C ATOM 466 CZ TYR A 32 -5.122 -7.196 -4.308 1.00 2.85 C ATOM 467 OH TYR A 32 -5.241 -8.066 -5.370 1.00 3.83 O ATOM 0 H TYR A 32 -4.886 -5.921 1.651 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.742 -5.619 -0.349 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -5.598 -4.588 -0.369 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -4.336 -3.699 -1.199 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -5.765 -7.149 -0.984 1.00 0.90 H new ATOM 0 HD2 TYR A 32 -3.873 -4.229 -3.440 1.00 2.11 H new ATOM 0 HE1 TYR A 32 -6.002 -8.632 -2.936 1.00 1.77 H new ATOM 0 HE2 TYR A 32 -4.099 -5.705 -5.378 1.00 3.06 H new ATOM 0 HH TYR A 32 -4.908 -7.635 -6.185 1.00 3.83 H new ATOM 477 N TYR A 33 -2.576 -3.022 0.329 1.00 0.47 N ATOM 478 CA TYR A 33 -2.114 -1.790 0.941 1.00 0.46 C ATOM 479 C TYR A 33 -2.692 -0.611 0.183 1.00 0.41 C ATOM 480 O TYR A 33 -2.792 -0.666 -1.038 1.00 0.49 O ATOM 481 CB TYR A 33 -0.597 -1.711 0.850 1.00 0.63 C ATOM 482 CG TYR A 33 0.152 -2.741 1.670 1.00 0.60 C ATOM 483 CD1 TYR A 33 0.247 -2.619 3.052 1.00 0.80 C ATOM 484 CD2 TYR A 33 0.743 -3.841 1.070 1.00 0.77 C ATOM 485 CE1 TYR A 33 0.913 -3.561 3.808 1.00 0.94 C ATOM 486 CE2 TYR A 33 1.407 -4.792 1.820 1.00 0.89 C ATOM 487 CZ TYR A 33 1.565 -4.614 3.161 1.00 0.90 C ATOM 488 OH TYR A 33 2.147 -5.596 3.938 1.00 1.13 O ATOM 0 H TYR A 33 -2.424 -3.057 -0.679 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.430 -1.769 1.984 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.305 -1.820 -0.195 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.281 -0.717 1.168 1.00 0.63 H new ATOM 0 HD1 TYR A 33 -0.209 -1.771 3.542 1.00 0.80 H new ATOM 0 HD2 TYR A 33 0.684 -3.957 -0.002 1.00 0.77 H new ATOM 0 HE1 TYR A 33 0.930 -3.486 4.885 1.00 0.94 H new ATOM 0 HE2 TYR A 33 1.801 -5.677 1.343 1.00 0.89 H new ATOM 0 HH TYR A 33 2.564 -6.267 3.359 1.00 1.13 H new ATOM 498 N TYR A 34 -3.062 0.456 0.876 1.00 0.37 N ATOM 499 CA TYR A 34 -3.558 1.641 0.187 1.00 0.38 C ATOM 500 C TYR A 34 -3.038 2.927 0.805 1.00 0.35 C ATOM 501 O TYR A 34 -2.922 3.056 2.024 1.00 0.43 O ATOM 502 CB TYR A 34 -5.091 1.643 0.070 1.00 0.56 C ATOM 503 CG TYR A 34 -5.851 1.666 1.377 1.00 0.73 C ATOM 504 CD1 TYR A 34 -6.136 0.486 2.055 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.258 2.863 1.947 1.00 1.58 C ATOM 506 CE1 TYR A 34 -6.807 0.502 3.262 1.00 1.67 C ATOM 507 CE2 TYR A 34 -6.932 2.887 3.151 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.294 1.712 3.751 1.00 2.19 C ATOM 509 OH TYR A 34 -7.875 1.722 5.004 1.00 2.97 O ATOM 0 H TYR A 34 -3.030 0.528 1.893 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.161 1.597 -0.827 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.390 2.511 -0.518 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.395 0.758 -0.490 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.828 -0.458 1.631 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.044 3.792 1.440 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -6.952 -0.412 3.819 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -7.173 3.830 3.618 1.00 2.24 H new ATOM 0 HH TYR A 34 -8.170 2.631 5.221 1.00 2.97 H new ATOM 519 N HIS A 35 -2.695 3.861 -0.069 1.00 0.35 N ATOM 520 CA HIS A 35 -2.182 5.153 0.322 1.00 0.39 C ATOM 521 C HIS A 35 -3.326 6.147 0.332 1.00 0.39 C ATOM 522 O HIS A 35 -3.916 6.430 -0.703 1.00 0.45 O ATOM 523 CB HIS A 35 -1.112 5.619 -0.674 1.00 0.47 C ATOM 524 CG HIS A 35 0.144 4.788 -0.733 1.00 1.20 C ATOM 525 ND1 HIS A 35 0.172 3.425 -0.527 1.00 2.03 N ATOM 526 CD2 HIS A 35 1.421 5.145 -1.022 1.00 1.94 C ATOM 527 CE1 HIS A 35 1.407 2.982 -0.688 1.00 2.59 C ATOM 528 NE2 HIS A 35 2.184 4.004 -0.991 1.00 2.50 N ATOM 0 H HIS A 35 -2.768 3.736 -1.079 1.00 0.35 H new ATOM 0 HA HIS A 35 -1.734 5.083 1.313 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.556 5.641 -1.669 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -0.835 6.643 -0.426 1.00 0.47 H new ATOM 0 HD2 HIS A 35 1.773 6.143 -1.237 1.00 1.94 H new ATOM 0 HE1 HIS A 35 1.726 1.955 -0.588 1.00 2.59 H new ATOM 0 HE2 HIS A 35 3.187 3.955 -1.172 1.00 2.50 H new ATOM 537 N VAL A 36 -3.623 6.672 1.499 1.00 0.40 N ATOM 538 CA VAL A 36 -4.781 7.519 1.695 1.00 0.47 C ATOM 539 C VAL A 36 -4.633 8.922 1.089 1.00 0.54 C ATOM 540 O VAL A 36 -5.604 9.468 0.565 1.00 0.62 O ATOM 541 CB VAL A 36 -5.064 7.618 3.194 1.00 0.53 C ATOM 542 CG1 VAL A 36 -5.654 6.311 3.695 1.00 0.59 C ATOM 543 CG2 VAL A 36 -3.773 7.919 3.928 1.00 0.54 C ATOM 0 H VAL A 36 -3.068 6.524 2.342 1.00 0.40 H new ATOM 0 HA VAL A 36 -5.615 7.057 1.166 1.00 0.47 H new ATOM 0 HB VAL A 36 -5.780 8.419 3.378 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -5.853 6.388 4.764 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -6.585 6.105 3.166 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -4.948 5.500 3.515 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -3.971 7.990 4.998 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.055 7.120 3.744 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -3.363 8.864 3.571 1.00 0.54 H new ATOM 553 N ILE A 37 -3.439 9.512 1.150 1.00 0.57 N ATOM 554 CA ILE A 37 -3.226 10.830 0.551 1.00 0.67 C ATOM 555 C ILE A 37 -3.300 10.762 -0.968 1.00 0.61 C ATOM 556 O ILE A 37 -4.114 11.427 -1.603 1.00 0.68 O ATOM 557 CB ILE A 37 -1.852 11.435 0.941 1.00 0.80 C ATOM 558 CG1 ILE A 37 -1.899 11.992 2.350 1.00 0.96 C ATOM 559 CG2 ILE A 37 -1.427 12.527 -0.032 1.00 0.87 C ATOM 560 CD1 ILE A 37 -1.814 10.947 3.424 1.00 0.94 C ATOM 0 H ILE A 37 -2.618 9.107 1.600 1.00 0.57 H new ATOM 0 HA ILE A 37 -4.021 11.468 0.938 1.00 0.67 H new ATOM 0 HB ILE A 37 -1.115 10.633 0.896 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -1.078 12.697 2.478 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -2.824 12.554 2.477 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -0.460 12.929 0.272 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -1.348 12.109 -1.036 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -2.169 13.326 -0.029 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -1.854 11.426 4.402 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -2.650 10.254 3.325 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -0.876 10.400 3.326 1.00 0.94 H new ATOM 572 N THR A 38 -2.446 9.932 -1.527 1.00 0.54 N ATOM 573 CA THR A 38 -2.269 9.847 -2.965 1.00 0.53 C ATOM 574 C THR A 38 -3.337 9.000 -3.658 1.00 0.47 C ATOM 575 O THR A 38 -3.514 9.091 -4.875 1.00 0.51 O ATOM 576 CB THR A 38 -0.875 9.291 -3.286 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.605 8.146 -2.464 1.00 0.53 O ATOM 578 CG2 THR A 38 0.180 10.350 -3.035 1.00 0.68 C ATOM 0 H THR A 38 -1.852 9.294 -0.997 1.00 0.54 H new ATOM 0 HA THR A 38 -2.373 10.860 -3.353 1.00 0.53 H new ATOM 0 HB THR A 38 -0.848 8.999 -4.336 1.00 0.56 H new ATOM 0 HG1 THR A 38 0.337 7.891 -2.557 1.00 0.53 H new ATOM 0 HG21 THR A 38 1.165 9.944 -3.266 1.00 0.68 H new ATOM 0 HG22 THR A 38 -0.014 11.215 -3.670 1.00 0.68 H new ATOM 0 HG23 THR A 38 0.149 10.654 -1.989 1.00 0.68 H new ATOM 586 N ARG A 39 -4.034 8.177 -2.872 1.00 0.42 N ATOM 587 CA ARG A 39 -5.002 7.211 -3.394 1.00 0.41 C ATOM 588 C ARG A 39 -4.308 6.172 -4.265 1.00 0.35 C ATOM 589 O ARG A 39 -4.676 5.952 -5.418 1.00 0.40 O ATOM 590 CB ARG A 39 -6.144 7.888 -4.165 1.00 0.53 C ATOM 591 CG ARG A 39 -7.336 8.232 -3.296 1.00 0.83 C ATOM 592 CD ARG A 39 -7.019 9.405 -2.409 1.00 1.37 C ATOM 593 NE ARG A 39 -7.187 10.678 -3.108 1.00 2.08 N ATOM 594 CZ ARG A 39 -7.215 11.863 -2.506 1.00 2.85 C ATOM 595 NH1 ARG A 39 -7.032 11.951 -1.193 1.00 3.22 N ATOM 596 NH2 ARG A 39 -7.425 12.957 -3.225 1.00 3.62 N ATOM 0 H ARG A 39 -3.943 8.162 -1.856 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.449 6.710 -2.535 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.768 8.799 -4.630 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.469 7.229 -4.970 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -8.196 8.465 -3.924 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.610 7.371 -2.686 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -7.667 9.383 -1.533 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -5.994 9.321 -2.049 1.00 1.37 H new ATOM 0 HE ARG A 39 -7.289 10.656 -4.123 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -6.869 11.107 -0.643 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -7.054 12.862 -0.735 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -7.564 12.886 -4.233 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -7.448 13.870 -2.770 1.00 3.62 H new ATOM 610 N GLN A 40 -3.301 5.527 -3.694 1.00 0.30 N ATOM 611 CA GLN A 40 -2.585 4.477 -4.378 1.00 0.31 C ATOM 612 C GLN A 40 -2.778 3.171 -3.634 1.00 0.29 C ATOM 613 O GLN A 40 -3.262 3.166 -2.508 1.00 0.29 O ATOM 614 CB GLN A 40 -1.108 4.815 -4.415 1.00 0.37 C ATOM 615 CG GLN A 40 -0.796 6.145 -5.044 1.00 0.43 C ATOM 616 CD GLN A 40 0.658 6.507 -4.938 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.338 6.141 -3.979 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.142 7.227 -5.927 1.00 0.71 N ATOM 0 H GLN A 40 -2.964 5.720 -2.751 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.965 4.381 -5.395 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.719 4.807 -3.397 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.581 4.034 -4.963 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -1.085 6.123 -6.095 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.395 6.919 -4.565 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.537 7.505 -6.699 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.123 7.507 -5.921 1.00 0.71 H new ATOM 627 N THR A 41 -2.401 2.072 -4.248 1.00 0.34 N ATOM 628 CA THR A 41 -2.487 0.780 -3.594 1.00 0.35 C ATOM 629 C THR A 41 -1.436 -0.168 -4.137 1.00 0.48 C ATOM 630 O THR A 41 -1.216 -0.236 -5.345 1.00 0.62 O ATOM 631 CB THR A 41 -3.888 0.155 -3.725 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.847 -1.251 -3.466 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.458 0.424 -5.091 1.00 0.45 C ATOM 0 H THR A 41 -2.032 2.044 -5.198 1.00 0.34 H new ATOM 0 HA THR A 41 -2.300 0.947 -2.533 1.00 0.35 H new ATOM 0 HB THR A 41 -4.537 0.617 -2.981 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.475 -1.408 -2.573 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.449 -0.025 -5.167 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.534 1.500 -5.248 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.805 -0.008 -5.849 1.00 0.45 H new ATOM 641 N GLN A 42 -0.768 -0.883 -3.246 1.00 0.51 N ATOM 642 CA GLN A 42 0.265 -1.810 -3.665 1.00 0.65 C ATOM 643 C GLN A 42 0.025 -3.179 -3.056 1.00 0.67 C ATOM 644 O GLN A 42 -0.180 -3.307 -1.853 1.00 0.74 O ATOM 645 CB GLN A 42 1.647 -1.279 -3.266 1.00 0.90 C ATOM 646 CG GLN A 42 1.790 -0.985 -1.779 1.00 1.09 C ATOM 647 CD GLN A 42 3.188 -0.548 -1.392 1.00 1.70 C ATOM 648 OE1 GLN A 42 3.874 0.128 -2.299 1.00 2.55 O flip ATOM 649 NE2 GLN A 42 3.642 -0.805 -0.278 1.00 2.06 N flip ATOM 0 H GLN A 42 -0.922 -0.839 -2.239 1.00 0.51 H new ATOM 0 HA GLN A 42 0.230 -1.905 -4.750 1.00 0.65 H new ATOM 0 HB2 GLN A 42 2.403 -2.008 -3.556 1.00 0.90 H new ATOM 0 HB3 GLN A 42 1.851 -0.367 -3.828 1.00 0.90 H new ATOM 0 HG2 GLN A 42 1.081 -0.206 -1.499 1.00 1.09 H new ATOM 0 HG3 GLN A 42 1.524 -1.877 -1.211 1.00 1.09 H new ATOM 0 HE21 GLN A 42 3.080 -1.329 0.393 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.580 -0.494 -0.025 1.00 2.06 H new ATOM 658 N TRP A 43 -0.013 -4.193 -3.902 1.00 0.77 N ATOM 659 CA TRP A 43 -0.108 -5.561 -3.433 1.00 0.94 C ATOM 660 C TRP A 43 1.276 -6.196 -3.352 1.00 1.09 C ATOM 661 O TRP A 43 1.614 -6.870 -2.380 1.00 1.28 O ATOM 662 CB TRP A 43 -1.015 -6.361 -4.373 1.00 1.10 C ATOM 663 CG TRP A 43 -1.117 -7.811 -4.026 1.00 1.93 C ATOM 664 CD1 TRP A 43 -1.705 -8.347 -2.920 1.00 2.71 C ATOM 665 CD2 TRP A 43 -0.622 -8.914 -4.795 1.00 2.83 C ATOM 666 NE1 TRP A 43 -1.604 -9.713 -2.951 1.00 3.66 N ATOM 667 CE2 TRP A 43 -0.945 -10.085 -4.091 1.00 3.72 C ATOM 668 CE3 TRP A 43 0.063 -9.024 -6.011 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -0.608 -11.351 -4.560 1.00 4.80 C ATOM 670 CZ3 TRP A 43 0.395 -10.281 -6.474 1.00 4.59 C ATOM 671 CH2 TRP A 43 0.060 -11.430 -5.751 1.00 5.14 C ATOM 0 H TRP A 43 0.021 -4.094 -4.917 1.00 0.77 H new ATOM 0 HA TRP A 43 -0.539 -5.567 -2.432 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -2.013 -5.923 -4.359 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -0.640 -6.267 -5.392 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -2.181 -7.779 -2.134 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -1.962 -10.350 -2.239 1.00 3.66 H new ATOM 0 HE3 TRP A 43 0.327 -8.142 -6.576 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -0.865 -12.240 -4.003 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 0.923 -10.379 -7.411 1.00 4.59 H new ATOM 0 HH2 TRP A 43 0.334 -12.399 -6.141 1.00 5.14 H new