USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 523 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 31 MET CE :methyl 139:sc= -1.68! (180deg=-1.87!) USER MOD Set 1.2: A 53 THR OG1 : rot -65:sc= -0.205 USER MOD Single : A 1 MET CE :methyl 157:sc= -0.285 (180deg=-0.911) USER MOD Single : A 1 MET N :NH3+ -168:sc=-0.00217 (180deg=-0.163) USER MOD Single : A 2 GLN : amide:sc=-0.00922 K(o=-0.0092,f=-0.95) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -110:sc= -1.03 USER MOD Single : A 10 LYS NZ :NH3+ 175:sc= -0.791 (180deg=-0.813) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -43:sc= 1.03 USER MOD Single : A 19 SER OG : rot 180:sc= -0.4 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 25 LYS NZ :NH3+ 149:sc= 1.15 (180deg=-0.596) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.169 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -0.402 X(o=-0.4,f=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.765 K(o=-0.77,f=-0.01) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -169:sc= -0.548 (180deg=-0.792) USER MOD Single : A 63 LYS NZ :NH3+ 145:sc= 0.0256 (180deg=-0.311) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.544 12.685 -2.841 1.00 3.33 N ATOM 2 CA MET A 1 -3.287 12.380 -3.572 1.00 2.78 C ATOM 3 C MET A 1 -2.202 11.899 -2.614 1.00 2.08 C ATOM 4 O MET A 1 -1.679 10.794 -2.756 1.00 2.36 O ATOM 5 CB MET A 1 -2.799 13.621 -4.323 1.00 2.93 C ATOM 6 CG MET A 1 -3.763 14.101 -5.395 1.00 3.53 C ATOM 7 SD MET A 1 -3.149 15.543 -6.286 1.00 4.37 S ATOM 8 CE MET A 1 -1.606 14.907 -6.937 1.00 5.17 C ATOM 0 H1 MET A 1 -5.320 12.812 -3.522 1.00 3.33 H new ATOM 0 H2 MET A 1 -4.772 11.899 -2.200 1.00 3.33 H new ATOM 0 H3 MET A 1 -4.421 13.558 -2.289 1.00 3.33 H new ATOM 0 HA MET A 1 -3.496 11.584 -4.287 1.00 2.78 H new ATOM 0 HB2 MET A 1 -2.634 14.427 -3.608 1.00 2.93 H new ATOM 0 HB3 MET A 1 -1.836 13.401 -4.784 1.00 2.93 H new ATOM 0 HG2 MET A 1 -3.945 13.292 -6.103 1.00 3.53 H new ATOM 0 HG3 MET A 1 -4.721 14.344 -4.935 1.00 3.53 H new ATOM 0 HE1 MET A 1 -1.312 15.489 -7.810 1.00 5.17 H new ATOM 0 HE2 MET A 1 -0.831 14.981 -6.174 1.00 5.17 H new ATOM 0 HE3 MET A 1 -1.735 13.863 -7.224 1.00 5.17 H new ATOM 18 N GLN A 2 -1.868 12.739 -1.639 1.00 1.56 N ATOM 19 CA GLN A 2 -0.844 12.403 -0.656 1.00 0.99 C ATOM 20 C GLN A 2 -1.308 11.264 0.247 1.00 0.83 C ATOM 21 O GLN A 2 -2.477 11.195 0.623 1.00 1.25 O ATOM 22 CB GLN A 2 -0.496 13.633 0.184 1.00 1.05 C ATOM 23 CG GLN A 2 0.003 14.805 -0.639 1.00 1.64 C ATOM 24 CD GLN A 2 0.152 16.073 0.179 1.00 2.33 C ATOM 25 OE1 GLN A 2 -0.565 16.284 1.156 1.00 2.91 O ATOM 26 NE2 GLN A 2 1.090 16.926 -0.219 1.00 2.94 N ATOM 0 H GLN A 2 -2.292 13.658 -1.509 1.00 1.56 H new ATOM 0 HA GLN A 2 0.047 12.073 -1.191 1.00 0.99 H new ATOM 0 HB2 GLN A 2 -1.378 13.942 0.744 1.00 1.05 H new ATOM 0 HB3 GLN A 2 0.266 13.361 0.914 1.00 1.05 H new ATOM 0 HG2 GLN A 2 0.965 14.549 -1.083 1.00 1.64 H new ATOM 0 HG3 GLN A 2 -0.689 14.987 -1.461 1.00 1.64 H new ATOM 0 HE21 GLN A 2 1.662 16.710 -1.035 1.00 2.94 H new ATOM 0 HE22 GLN A 2 1.238 17.796 0.292 1.00 2.94 H new ATOM 33 N PHE A 3 -0.381 10.375 0.591 1.00 0.64 N ATOM 34 CA PHE A 3 -0.691 9.238 1.449 1.00 0.59 C ATOM 35 C PHE A 3 -1.059 9.700 2.855 1.00 0.50 C ATOM 36 O PHE A 3 -0.197 10.122 3.625 1.00 0.55 O ATOM 37 CB PHE A 3 0.500 8.280 1.512 1.00 0.80 C ATOM 38 CG PHE A 3 0.946 7.788 0.164 1.00 0.75 C ATOM 39 CD1 PHE A 3 1.839 8.527 -0.596 1.00 0.80 C ATOM 40 CD2 PHE A 3 0.471 6.589 -0.342 1.00 1.47 C ATOM 41 CE1 PHE A 3 2.251 8.077 -1.836 1.00 1.39 C ATOM 42 CE2 PHE A 3 0.880 6.134 -1.582 1.00 2.25 C ATOM 43 CZ PHE A 3 1.770 6.875 -2.328 1.00 2.18 C ATOM 0 H PHE A 3 0.592 10.421 0.288 1.00 0.64 H new ATOM 0 HA PHE A 3 -1.547 8.717 1.021 1.00 0.59 H new ATOM 0 HB2 PHE A 3 1.335 8.782 2.001 1.00 0.80 H new ATOM 0 HB3 PHE A 3 0.235 7.424 2.133 1.00 0.80 H new ATOM 0 HD1 PHE A 3 2.217 9.464 -0.215 1.00 0.80 H new ATOM 0 HD2 PHE A 3 -0.226 6.003 0.238 1.00 1.47 H new ATOM 0 HE1 PHE A 3 2.947 8.661 -2.420 1.00 1.39 H new ATOM 0 HE2 PHE A 3 0.502 5.198 -1.966 1.00 2.25 H new ATOM 0 HZ PHE A 3 2.092 6.519 -3.295 1.00 2.18 H new ATOM 52 N THR A 4 -2.343 9.618 3.182 1.00 0.53 N ATOM 53 CA THR A 4 -2.821 10.029 4.494 1.00 0.49 C ATOM 54 C THR A 4 -3.402 8.851 5.268 1.00 0.45 C ATOM 55 O THR A 4 -3.823 7.855 4.678 1.00 0.45 O ATOM 56 CB THR A 4 -3.889 11.133 4.387 1.00 0.57 C ATOM 57 OG1 THR A 4 -4.721 10.905 3.242 1.00 0.61 O ATOM 58 CG2 THR A 4 -3.238 12.503 4.287 1.00 0.66 C ATOM 0 H THR A 4 -3.070 9.271 2.557 1.00 0.53 H new ATOM 0 HA THR A 4 -1.957 10.421 5.030 1.00 0.49 H new ATOM 0 HB THR A 4 -4.502 11.104 5.288 1.00 0.57 H new ATOM 0 HG1 THR A 4 -5.398 11.611 3.184 1.00 0.61 H new ATOM 0 HG21 THR A 4 -4.011 13.268 4.212 1.00 0.66 H new ATOM 0 HG22 THR A 4 -2.633 12.684 5.175 1.00 0.66 H new ATOM 0 HG23 THR A 4 -2.603 12.540 3.402 1.00 0.66 H new ATOM 66 N PRO A 5 -3.425 8.947 6.608 1.00 0.47 N ATOM 67 CA PRO A 5 -3.957 7.889 7.468 1.00 0.51 C ATOM 68 C PRO A 5 -5.340 7.420 7.025 1.00 0.51 C ATOM 69 O PRO A 5 -6.171 8.221 6.598 1.00 0.65 O ATOM 70 CB PRO A 5 -4.035 8.558 8.841 1.00 0.62 C ATOM 71 CG PRO A 5 -2.977 9.602 8.808 1.00 0.58 C ATOM 72 CD PRO A 5 -2.929 10.098 7.390 1.00 0.53 C ATOM 0 HA PRO A 5 -3.334 6.995 7.447 1.00 0.51 H new ATOM 0 HB2 PRO A 5 -5.018 8.995 9.014 1.00 0.62 H new ATOM 0 HB3 PRO A 5 -3.860 7.840 9.643 1.00 0.62 H new ATOM 0 HG2 PRO A 5 -3.208 10.414 9.498 1.00 0.58 H new ATOM 0 HG3 PRO A 5 -2.014 9.191 9.111 1.00 0.58 H new ATOM 0 HD2 PRO A 5 -3.556 10.979 7.251 1.00 0.53 H new ATOM 0 HD3 PRO A 5 -1.917 10.378 7.096 1.00 0.53 H new ATOM 77 N ASP A 6 -5.576 6.115 7.126 1.00 0.74 N ATOM 78 CA ASP A 6 -6.859 5.535 6.746 1.00 0.84 C ATOM 79 C ASP A 6 -7.107 5.659 5.244 1.00 0.71 C ATOM 80 O ASP A 6 -8.247 5.586 4.789 1.00 0.67 O ATOM 81 CB ASP A 6 -7.993 6.213 7.515 1.00 1.07 C ATOM 82 CG ASP A 6 -7.820 6.101 9.016 1.00 2.06 C ATOM 83 OD1 ASP A 6 -8.204 5.056 9.583 1.00 2.51 O ATOM 84 OD2 ASP A 6 -7.300 7.059 9.627 1.00 2.69 O ATOM 0 H ASP A 6 -4.894 5.439 7.469 1.00 0.74 H new ATOM 0 HA ASP A 6 -6.831 4.475 6.999 1.00 0.84 H new ATOM 0 HB2 ASP A 6 -8.040 7.265 7.235 1.00 1.07 H new ATOM 0 HB3 ASP A 6 -8.943 5.764 7.227 1.00 1.07 H new ATOM 88 N SER A 7 -6.035 5.840 4.479 1.00 0.77 N ATOM 89 CA SER A 7 -6.153 5.971 3.030 1.00 0.72 C ATOM 90 C SER A 7 -6.103 4.605 2.355 1.00 0.54 C ATOM 91 O SER A 7 -5.618 3.631 2.933 1.00 0.67 O ATOM 92 CB SER A 7 -5.037 6.863 2.482 1.00 0.96 C ATOM 93 OG SER A 7 -3.762 6.329 2.788 1.00 1.89 O ATOM 0 H SER A 7 -5.081 5.899 4.835 1.00 0.77 H new ATOM 0 HA SER A 7 -7.116 6.431 2.811 1.00 0.72 H new ATOM 0 HB2 SER A 7 -5.144 6.962 1.402 1.00 0.96 H new ATOM 0 HB3 SER A 7 -5.127 7.864 2.904 1.00 0.96 H new ATOM 0 HG SER A 7 -3.319 6.899 3.451 1.00 1.89 H new ATOM 98 N ALA A 8 -6.604 4.540 1.127 1.00 0.47 N ATOM 99 CA ALA A 8 -6.615 3.294 0.371 1.00 0.35 C ATOM 100 C ALA A 8 -5.767 3.411 -0.890 1.00 0.31 C ATOM 101 O ALA A 8 -5.845 4.408 -1.611 1.00 0.38 O ATOM 102 CB ALA A 8 -8.041 2.901 0.017 1.00 0.44 C ATOM 0 H ALA A 8 -7.008 5.336 0.634 1.00 0.47 H new ATOM 0 HA ALA A 8 -6.182 2.514 0.998 1.00 0.35 H new ATOM 0 HB1 ALA A 8 -8.032 1.969 -0.547 1.00 0.44 H new ATOM 0 HB2 ALA A 8 -8.619 2.766 0.931 1.00 0.44 H new ATOM 0 HB3 ALA A 8 -8.496 3.686 -0.587 1.00 0.44 H new ATOM 108 N TRP A 9 -4.960 2.389 -1.151 1.00 0.30 N ATOM 109 CA TRP A 9 -4.099 2.375 -2.327 1.00 0.30 C ATOM 110 C TRP A 9 -3.841 0.944 -2.785 1.00 0.32 C ATOM 111 O TRP A 9 -3.961 0.002 -2.003 1.00 0.39 O ATOM 112 CB TRP A 9 -2.768 3.068 -2.025 1.00 0.34 C ATOM 113 CG TRP A 9 -2.924 4.406 -1.369 1.00 0.35 C ATOM 114 CD1 TRP A 9 -2.627 4.720 -0.075 1.00 0.40 C ATOM 115 CD2 TRP A 9 -3.414 5.610 -1.974 1.00 0.42 C ATOM 116 NE1 TRP A 9 -2.900 6.046 0.162 1.00 0.41 N ATOM 117 CE2 TRP A 9 -3.384 6.613 -0.987 1.00 0.42 C ATOM 118 CE3 TRP A 9 -3.872 5.937 -3.254 1.00 0.56 C ATOM 119 CZ2 TRP A 9 -3.796 7.919 -1.239 1.00 0.52 C ATOM 120 CZ3 TRP A 9 -4.281 7.234 -3.502 1.00 0.69 C ATOM 121 CH2 TRP A 9 -4.240 8.211 -2.500 1.00 0.66 C ATOM 0 H TRP A 9 -4.884 1.559 -0.563 1.00 0.30 H new ATOM 0 HA TRP A 9 -4.607 2.915 -3.125 1.00 0.30 H new ATOM 0 HB2 TRP A 9 -2.171 2.424 -1.380 1.00 0.34 H new ATOM 0 HB3 TRP A 9 -2.213 3.191 -2.955 1.00 0.34 H new ATOM 0 HD1 TRP A 9 -2.235 4.028 0.656 1.00 0.40 H new ATOM 0 HE1 TRP A 9 -2.764 6.530 1.050 1.00 0.41 H new ATOM 0 HE3 TRP A 9 -3.906 5.191 -4.034 1.00 0.56 H new ATOM 0 HZ2 TRP A 9 -3.766 8.674 -0.467 1.00 0.52 H new ATOM 0 HZ3 TRP A 9 -4.639 7.498 -4.486 1.00 0.69 H new ATOM 0 HH2 TRP A 9 -4.565 9.216 -2.727 1.00 0.66 H new ATOM 131 N LYS A 10 -3.490 0.787 -4.056 1.00 0.34 N ATOM 132 CA LYS A 10 -3.212 -0.532 -4.610 1.00 0.37 C ATOM 133 C LYS A 10 -1.709 -0.788 -4.668 1.00 0.34 C ATOM 134 O LYS A 10 -0.937 0.074 -5.084 1.00 0.34 O ATOM 135 CB LYS A 10 -3.830 -0.663 -6.004 1.00 0.43 C ATOM 136 CG LYS A 10 -5.351 -0.632 -5.994 1.00 1.01 C ATOM 137 CD LYS A 10 -5.923 -0.804 -7.392 1.00 1.03 C ATOM 138 CE LYS A 10 -7.438 -0.930 -7.361 1.00 1.28 C ATOM 139 NZ LYS A 10 -8.082 0.262 -6.744 1.00 2.04 N ATOM 0 H LYS A 10 -3.391 1.555 -4.720 1.00 0.34 H new ATOM 0 HA LYS A 10 -3.661 -1.280 -3.957 1.00 0.37 H new ATOM 0 HB2 LYS A 10 -3.461 0.146 -6.635 1.00 0.43 H new ATOM 0 HB3 LYS A 10 -3.496 -1.597 -6.456 1.00 0.43 H new ATOM 0 HG2 LYS A 10 -5.727 -1.424 -5.346 1.00 1.01 H new ATOM 0 HG3 LYS A 10 -5.694 0.314 -5.574 1.00 1.01 H new ATOM 0 HD2 LYS A 10 -5.640 0.048 -8.010 1.00 1.03 H new ATOM 0 HD3 LYS A 10 -5.492 -1.691 -7.856 1.00 1.03 H new ATOM 0 HE2 LYS A 10 -7.812 -1.060 -8.376 1.00 1.28 H new ATOM 0 HE3 LYS A 10 -7.717 -1.823 -6.802 1.00 1.28 H new ATOM 0 HZ1 LYS A 10 -9.116 0.175 -6.818 1.00 2.04 H new ATOM 0 HZ2 LYS A 10 -7.811 0.323 -5.742 1.00 2.04 H new ATOM 0 HZ3 LYS A 10 -7.770 1.121 -7.240 1.00 2.04 H new ATOM 149 N ILE A 11 -1.303 -1.984 -4.246 1.00 0.36 N ATOM 150 CA ILE A 11 0.107 -2.355 -4.237 1.00 0.36 C ATOM 151 C ILE A 11 0.595 -2.711 -5.635 1.00 0.32 C ATOM 152 O ILE A 11 -0.049 -3.477 -6.352 1.00 0.38 O ATOM 153 CB ILE A 11 0.365 -3.552 -3.301 1.00 0.41 C ATOM 154 CG1 ILE A 11 -0.150 -3.248 -1.893 1.00 0.48 C ATOM 155 CG2 ILE A 11 1.849 -3.887 -3.267 1.00 0.43 C ATOM 156 CD1 ILE A 11 0.044 -4.389 -0.919 1.00 0.56 C ATOM 0 H ILE A 11 -1.932 -2.711 -3.906 1.00 0.36 H new ATOM 0 HA ILE A 11 0.657 -1.487 -3.873 1.00 0.36 H new ATOM 0 HB ILE A 11 -0.175 -4.417 -3.685 1.00 0.41 H new ATOM 0 HG12 ILE A 11 0.361 -2.364 -1.511 1.00 0.48 H new ATOM 0 HG13 ILE A 11 -1.211 -3.004 -1.948 1.00 0.48 H new ATOM 0 HG21 ILE A 11 2.016 -4.734 -2.602 1.00 0.43 H new ATOM 0 HG22 ILE A 11 2.188 -4.142 -4.271 1.00 0.43 H new ATOM 0 HG23 ILE A 11 2.408 -3.025 -2.904 1.00 0.43 H new ATOM 0 HD11 ILE A 11 -0.344 -4.103 0.059 1.00 0.56 H new ATOM 0 HD12 ILE A 11 -0.490 -5.269 -1.278 1.00 0.56 H new ATOM 0 HD13 ILE A 11 1.106 -4.619 -0.835 1.00 0.56 H new ATOM 167 N THR A 12 1.740 -2.151 -6.013 1.00 0.28 N ATOM 168 CA THR A 12 2.326 -2.409 -7.321 1.00 0.27 C ATOM 169 C THR A 12 3.842 -2.565 -7.204 1.00 0.27 C ATOM 170 O THR A 12 4.601 -2.006 -7.995 1.00 0.30 O ATOM 171 CB THR A 12 2.001 -1.277 -8.315 1.00 0.30 C ATOM 172 OG1 THR A 12 0.610 -0.944 -8.239 1.00 0.91 O ATOM 173 CG2 THR A 12 2.345 -1.685 -9.741 1.00 0.97 C ATOM 0 H THR A 12 2.281 -1.514 -5.429 1.00 0.28 H new ATOM 0 HA THR A 12 1.893 -3.335 -7.698 1.00 0.27 H new ATOM 0 HB THR A 12 2.603 -0.409 -8.046 1.00 0.30 H new ATOM 0 HG1 THR A 12 0.411 -0.223 -8.872 1.00 0.91 H new ATOM 0 HG21 THR A 12 2.106 -0.868 -10.421 1.00 0.97 H new ATOM 0 HG22 THR A 12 3.409 -1.913 -9.808 1.00 0.97 H new ATOM 0 HG23 THR A 12 1.767 -2.567 -10.016 1.00 0.97 H new ATOM 181 N GLY A 13 4.271 -3.326 -6.203 1.00 0.29 N ATOM 182 CA GLY A 13 5.690 -3.547 -5.989 1.00 0.33 C ATOM 183 C GLY A 13 6.399 -4.029 -7.239 1.00 0.37 C ATOM 184 O GLY A 13 6.498 -5.231 -7.481 1.00 0.45 O ATOM 0 H GLY A 13 3.660 -3.795 -5.534 1.00 0.29 H new ATOM 0 HA2 GLY A 13 6.151 -2.620 -5.649 1.00 0.33 H new ATOM 0 HA3 GLY A 13 5.824 -4.280 -5.194 1.00 0.33 H new ATOM 188 N PHE A 14 6.892 -3.087 -8.036 1.00 0.34 N ATOM 189 CA PHE A 14 7.596 -3.420 -9.269 1.00 0.41 C ATOM 190 C PHE A 14 8.683 -2.393 -9.567 1.00 0.39 C ATOM 191 O PHE A 14 8.418 -1.348 -10.159 1.00 0.43 O ATOM 192 CB PHE A 14 6.610 -3.496 -10.436 1.00 0.50 C ATOM 193 CG PHE A 14 7.263 -3.778 -11.760 1.00 0.60 C ATOM 194 CD1 PHE A 14 7.736 -5.047 -12.059 1.00 0.70 C ATOM 195 CD2 PHE A 14 7.398 -2.776 -12.706 1.00 0.69 C ATOM 196 CE1 PHE A 14 8.331 -5.309 -13.278 1.00 0.81 C ATOM 197 CE2 PHE A 14 7.994 -3.033 -13.927 1.00 0.79 C ATOM 198 CZ PHE A 14 8.460 -4.301 -14.212 1.00 0.81 C ATOM 0 H PHE A 14 6.817 -2.087 -7.850 1.00 0.34 H new ATOM 0 HA PHE A 14 8.069 -4.393 -9.140 1.00 0.41 H new ATOM 0 HB2 PHE A 14 5.876 -4.275 -10.230 1.00 0.50 H new ATOM 0 HB3 PHE A 14 6.066 -2.554 -10.502 1.00 0.50 H new ATOM 0 HD1 PHE A 14 7.638 -5.839 -11.331 1.00 0.70 H new ATOM 0 HD2 PHE A 14 7.034 -1.783 -12.488 1.00 0.69 H new ATOM 0 HE1 PHE A 14 8.695 -6.301 -13.500 1.00 0.81 H new ATOM 0 HE2 PHE A 14 8.095 -2.243 -14.657 1.00 0.79 H new ATOM 0 HZ PHE A 14 8.925 -4.504 -15.165 1.00 0.81 H new ATOM 207 N SER A 15 9.908 -2.694 -9.146 1.00 0.40 N ATOM 208 CA SER A 15 11.034 -1.795 -9.371 1.00 0.41 C ATOM 209 C SER A 15 11.872 -2.261 -10.555 1.00 0.43 C ATOM 210 O SER A 15 11.787 -3.416 -10.973 1.00 0.48 O ATOM 211 CB SER A 15 11.903 -1.710 -8.117 1.00 0.39 C ATOM 212 OG SER A 15 11.126 -1.392 -6.976 1.00 0.76 O ATOM 0 H SER A 15 10.145 -3.552 -8.648 1.00 0.40 H new ATOM 0 HA SER A 15 10.638 -0.805 -9.597 1.00 0.41 H new ATOM 0 HB2 SER A 15 12.413 -2.660 -7.960 1.00 0.39 H new ATOM 0 HB3 SER A 15 12.675 -0.953 -8.257 1.00 0.39 H new ATOM 0 HG SER A 15 10.484 -0.687 -7.203 1.00 0.76 H new ATOM 217 N ARG A 16 12.684 -1.357 -11.091 1.00 0.57 N ATOM 218 CA ARG A 16 13.534 -1.675 -12.232 1.00 0.61 C ATOM 219 C ARG A 16 14.480 -2.832 -11.916 1.00 0.59 C ATOM 220 O ARG A 16 15.016 -3.469 -12.824 1.00 0.63 O ATOM 221 CB ARG A 16 14.339 -0.443 -12.659 1.00 0.69 C ATOM 222 CG ARG A 16 15.490 -0.101 -11.724 1.00 1.14 C ATOM 223 CD ARG A 16 14.998 0.260 -10.332 1.00 1.37 C ATOM 224 NE ARG A 16 16.092 0.668 -9.457 1.00 2.19 N ATOM 225 CZ ARG A 16 15.919 1.136 -8.225 1.00 2.67 C ATOM 226 NH1 ARG A 16 14.697 1.247 -7.719 1.00 2.41 N ATOM 227 NH2 ARG A 16 16.968 1.492 -7.497 1.00 3.58 N ATOM 0 H ARG A 16 12.772 -0.398 -10.754 1.00 0.57 H new ATOM 0 HA ARG A 16 12.885 -1.981 -13.053 1.00 0.61 H new ATOM 0 HB2 ARG A 16 14.735 -0.610 -13.661 1.00 0.69 H new ATOM 0 HB3 ARG A 16 13.668 0.414 -12.721 1.00 0.69 H new ATOM 0 HG2 ARG A 16 16.171 -0.950 -11.660 1.00 1.14 H new ATOM 0 HG3 ARG A 16 16.058 0.733 -12.136 1.00 1.14 H new ATOM 0 HD2 ARG A 16 14.269 1.067 -10.403 1.00 1.37 H new ATOM 0 HD3 ARG A 16 14.484 -0.596 -9.895 1.00 1.37 H new ATOM 0 HE ARG A 16 17.045 0.590 -9.811 1.00 2.19 H new ATOM 0 HH11 ARG A 16 13.888 0.973 -8.276 1.00 2.41 H new ATOM 0 HH12 ARG A 16 14.567 1.606 -6.773 1.00 2.41 H new ATOM 0 HH21 ARG A 16 17.909 1.407 -7.882 1.00 3.58 H new ATOM 0 HH22 ARG A 16 16.835 1.851 -6.552 1.00 3.58 H new ATOM 238 N ASP A 17 14.688 -3.103 -10.629 1.00 0.58 N ATOM 239 CA ASP A 17 15.574 -4.187 -10.218 1.00 0.63 C ATOM 240 C ASP A 17 15.383 -4.534 -8.743 1.00 0.57 C ATOM 241 O ASP A 17 16.353 -4.764 -8.021 1.00 0.62 O ATOM 242 CB ASP A 17 17.031 -3.798 -10.479 1.00 0.77 C ATOM 243 CG ASP A 17 17.993 -4.931 -10.182 1.00 1.61 C ATOM 244 OD1 ASP A 17 18.195 -5.785 -11.072 1.00 2.48 O ATOM 245 OD2 ASP A 17 18.543 -4.966 -9.063 1.00 1.86 O ATOM 0 H ASP A 17 14.258 -2.591 -9.859 1.00 0.58 H new ATOM 0 HA ASP A 17 15.322 -5.069 -10.807 1.00 0.63 H new ATOM 0 HB2 ASP A 17 17.142 -3.494 -11.520 1.00 0.77 H new ATOM 0 HB3 ASP A 17 17.289 -2.935 -9.865 1.00 0.77 H new ATOM 249 N ILE A 18 14.129 -4.578 -8.305 1.00 0.51 N ATOM 250 CA ILE A 18 13.811 -4.903 -6.919 1.00 0.50 C ATOM 251 C ILE A 18 14.577 -6.140 -6.448 1.00 0.50 C ATOM 252 O ILE A 18 14.718 -7.113 -7.187 1.00 0.57 O ATOM 253 CB ILE A 18 12.300 -5.147 -6.734 1.00 0.48 C ATOM 254 CG1 ILE A 18 11.987 -5.482 -5.277 1.00 0.52 C ATOM 255 CG2 ILE A 18 11.826 -6.263 -7.654 1.00 0.47 C ATOM 256 CD1 ILE A 18 10.515 -5.704 -5.010 1.00 0.56 C ATOM 0 H ILE A 18 13.315 -4.392 -8.891 1.00 0.51 H new ATOM 0 HA ILE A 18 14.112 -4.045 -6.317 1.00 0.50 H new ATOM 0 HB ILE A 18 11.767 -4.234 -6.998 1.00 0.48 H new ATOM 0 HG12 ILE A 18 12.539 -6.378 -4.992 1.00 0.52 H new ATOM 0 HG13 ILE A 18 12.345 -4.672 -4.642 1.00 0.52 H new ATOM 0 HG21 ILE A 18 10.757 -6.423 -7.511 1.00 0.47 H new ATOM 0 HG22 ILE A 18 12.016 -5.985 -8.691 1.00 0.47 H new ATOM 0 HG23 ILE A 18 12.365 -7.181 -7.420 1.00 0.47 H new ATOM 0 HD11 ILE A 18 10.368 -5.937 -3.956 1.00 0.56 H new ATOM 0 HD12 ILE A 18 9.959 -4.801 -5.263 1.00 0.56 H new ATOM 0 HD13 ILE A 18 10.156 -6.534 -5.619 1.00 0.56 H new ATOM 267 N SER A 19 15.067 -6.091 -5.212 1.00 0.57 N ATOM 268 CA SER A 19 15.816 -7.206 -4.637 1.00 0.59 C ATOM 269 C SER A 19 14.877 -8.198 -3.953 1.00 0.52 C ATOM 270 O SER A 19 13.771 -7.838 -3.549 1.00 0.50 O ATOM 271 CB SER A 19 16.849 -6.686 -3.634 1.00 0.70 C ATOM 272 OG SER A 19 16.223 -5.964 -2.588 1.00 1.50 O ATOM 0 H SER A 19 14.959 -5.291 -4.589 1.00 0.57 H new ATOM 0 HA SER A 19 16.332 -7.723 -5.446 1.00 0.59 H new ATOM 0 HB2 SER A 19 17.410 -7.523 -3.218 1.00 0.70 H new ATOM 0 HB3 SER A 19 17.566 -6.044 -4.145 1.00 0.70 H new ATOM 0 HG SER A 19 16.903 -5.643 -1.959 1.00 1.50 H new ATOM 277 N PRO A 20 15.309 -9.463 -3.813 1.00 0.54 N ATOM 278 CA PRO A 20 14.500 -10.510 -3.175 1.00 0.51 C ATOM 279 C PRO A 20 14.158 -10.177 -1.730 1.00 0.53 C ATOM 280 O PRO A 20 13.111 -10.580 -1.222 1.00 0.51 O ATOM 281 CB PRO A 20 15.389 -11.755 -3.240 1.00 0.55 C ATOM 282 CG PRO A 20 16.769 -11.234 -3.452 1.00 0.61 C ATOM 283 CD PRO A 20 16.615 -9.977 -4.257 1.00 0.61 C ATOM 0 HA PRO A 20 13.540 -10.635 -3.676 1.00 0.51 H new ATOM 0 HB2 PRO A 20 15.323 -12.335 -2.320 1.00 0.55 H new ATOM 0 HB3 PRO A 20 15.087 -12.414 -4.054 1.00 0.55 H new ATOM 0 HG2 PRO A 20 17.260 -11.031 -2.500 1.00 0.61 H new ATOM 0 HG3 PRO A 20 17.385 -11.963 -3.979 1.00 0.61 H new ATOM 0 HD2 PRO A 20 17.418 -9.268 -4.057 1.00 0.61 H new ATOM 0 HD3 PRO A 20 16.627 -10.179 -5.328 1.00 0.61 H new ATOM 288 N ALA A 21 15.042 -9.441 -1.064 1.00 0.58 N ATOM 289 CA ALA A 21 14.816 -9.055 0.323 1.00 0.64 C ATOM 290 C ALA A 21 13.424 -8.456 0.495 1.00 0.62 C ATOM 291 O ALA A 21 12.693 -8.804 1.421 1.00 0.65 O ATOM 292 CB ALA A 21 15.878 -8.066 0.780 1.00 0.71 C ATOM 0 H ALA A 21 15.918 -9.101 -1.461 1.00 0.58 H new ATOM 0 HA ALA A 21 14.885 -9.949 0.942 1.00 0.64 H new ATOM 0 HB1 ALA A 21 15.694 -7.788 1.818 1.00 0.71 H new ATOM 0 HB2 ALA A 21 16.863 -8.525 0.696 1.00 0.71 H new ATOM 0 HB3 ALA A 21 15.839 -7.175 0.154 1.00 0.71 H new ATOM 298 N TYR A 22 13.068 -7.549 -0.408 1.00 0.60 N ATOM 299 CA TYR A 22 11.762 -6.903 -0.374 1.00 0.61 C ATOM 300 C TYR A 22 10.724 -7.740 -1.115 1.00 0.54 C ATOM 301 O TYR A 22 9.601 -7.917 -0.643 1.00 0.57 O ATOM 302 CB TYR A 22 11.849 -5.506 -0.992 1.00 0.66 C ATOM 303 CG TYR A 22 12.834 -4.599 -0.292 1.00 0.90 C ATOM 304 CD1 TYR A 22 14.172 -4.583 -0.662 1.00 1.28 C ATOM 305 CD2 TYR A 22 12.427 -3.765 0.740 1.00 0.99 C ATOM 306 CE1 TYR A 22 15.079 -3.758 -0.023 1.00 1.72 C ATOM 307 CE2 TYR A 22 13.326 -2.935 1.383 1.00 1.34 C ATOM 308 CZ TYR A 22 14.651 -2.937 0.998 1.00 1.72 C ATOM 309 OH TYR A 22 15.550 -2.116 1.638 1.00 2.17 O ATOM 0 H TYR A 22 13.668 -7.244 -1.175 1.00 0.60 H new ATOM 0 HA TYR A 22 11.451 -6.813 0.667 1.00 0.61 H new ATOM 0 HB2 TYR A 22 12.133 -5.598 -2.040 1.00 0.66 H new ATOM 0 HB3 TYR A 22 10.862 -5.045 -0.969 1.00 0.66 H new ATOM 0 HD1 TYR A 22 14.510 -5.225 -1.462 1.00 1.28 H new ATOM 0 HD2 TYR A 22 11.391 -3.765 1.046 1.00 0.99 H new ATOM 0 HE1 TYR A 22 16.117 -3.757 -0.322 1.00 1.72 H new ATOM 0 HE2 TYR A 22 12.993 -2.289 2.182 1.00 1.34 H new ATOM 0 HH TYR A 22 15.087 -1.602 2.332 1.00 2.17 H new ATOM 318 N ARG A 23 11.114 -8.256 -2.277 1.00 0.48 N ATOM 319 CA ARG A 23 10.224 -9.070 -3.098 1.00 0.44 C ATOM 320 C ARG A 23 9.800 -10.341 -2.367 1.00 0.45 C ATOM 321 O ARG A 23 8.610 -10.579 -2.155 1.00 0.45 O ATOM 322 CB ARG A 23 10.911 -9.432 -4.416 1.00 0.45 C ATOM 323 CG ARG A 23 10.000 -10.140 -5.404 1.00 0.54 C ATOM 324 CD ARG A 23 8.854 -9.244 -5.843 1.00 0.53 C ATOM 325 NE ARG A 23 7.959 -9.918 -6.777 1.00 0.70 N ATOM 326 CZ ARG A 23 7.042 -9.287 -7.501 1.00 1.08 C ATOM 327 NH1 ARG A 23 6.902 -7.973 -7.398 1.00 1.57 N ATOM 328 NH2 ARG A 23 6.262 -9.968 -8.330 1.00 1.47 N ATOM 0 H ARG A 23 12.045 -8.124 -2.672 1.00 0.48 H new ATOM 0 HA ARG A 23 9.329 -8.484 -3.304 1.00 0.44 H new ATOM 0 HB2 ARG A 23 11.295 -8.522 -4.877 1.00 0.45 H new ATOM 0 HB3 ARG A 23 11.769 -10.070 -4.205 1.00 0.45 H new ATOM 0 HG2 ARG A 23 10.577 -10.449 -6.276 1.00 0.54 H new ATOM 0 HG3 ARG A 23 9.601 -11.046 -4.948 1.00 0.54 H new ATOM 0 HD2 ARG A 23 8.289 -8.923 -4.968 1.00 0.53 H new ATOM 0 HD3 ARG A 23 9.256 -8.345 -6.311 1.00 0.53 H new ATOM 0 HE ARG A 23 8.042 -10.929 -6.880 1.00 0.70 H new ATOM 0 HH11 ARG A 23 7.499 -7.445 -6.762 1.00 1.57 H new ATOM 0 HH12 ARG A 23 6.197 -7.490 -7.955 1.00 1.57 H new ATOM 0 HH21 ARG A 23 6.366 -10.979 -8.413 1.00 1.47 H new ATOM 0 HH22 ARG A 23 5.559 -9.480 -8.885 1.00 1.47 H new ATOM 339 N GLN A 24 10.780 -11.153 -1.984 1.00 0.49 N ATOM 340 CA GLN A 24 10.513 -12.406 -1.281 1.00 0.55 C ATOM 341 C GLN A 24 9.498 -12.211 -0.154 1.00 0.58 C ATOM 342 O GLN A 24 8.540 -12.974 -0.033 1.00 0.66 O ATOM 343 CB GLN A 24 11.813 -12.981 -0.715 1.00 0.69 C ATOM 344 CG GLN A 24 11.642 -14.341 -0.057 1.00 1.52 C ATOM 345 CD GLN A 24 12.929 -14.857 0.556 1.00 2.03 C ATOM 346 OE1 GLN A 24 13.773 -14.079 1.002 1.00 2.61 O ATOM 347 NE2 GLN A 24 13.088 -16.175 0.579 1.00 2.69 N ATOM 0 H GLN A 24 11.769 -10.966 -2.148 1.00 0.49 H new ATOM 0 HA GLN A 24 10.089 -13.106 -2.001 1.00 0.55 H new ATOM 0 HB2 GLN A 24 12.544 -13.065 -1.519 1.00 0.69 H new ATOM 0 HB3 GLN A 24 12.222 -12.282 0.015 1.00 0.69 H new ATOM 0 HG2 GLN A 24 10.877 -14.273 0.717 1.00 1.52 H new ATOM 0 HG3 GLN A 24 11.284 -15.056 -0.797 1.00 1.52 H new ATOM 0 HE21 GLN A 24 12.363 -16.783 0.198 1.00 2.69 H new ATOM 0 HE22 GLN A 24 13.935 -16.580 0.977 1.00 2.69 H new ATOM 354 N LYS A 25 9.715 -11.189 0.666 1.00 0.59 N ATOM 355 CA LYS A 25 8.819 -10.903 1.781 1.00 0.68 C ATOM 356 C LYS A 25 7.368 -10.838 1.318 1.00 0.61 C ATOM 357 O LYS A 25 6.484 -11.440 1.927 1.00 0.71 O ATOM 358 CB LYS A 25 9.212 -9.587 2.455 1.00 0.79 C ATOM 359 CG LYS A 25 10.502 -9.676 3.254 1.00 0.99 C ATOM 360 CD LYS A 25 10.872 -8.332 3.864 1.00 1.43 C ATOM 361 CE LYS A 25 12.104 -8.442 4.750 1.00 2.05 C ATOM 362 NZ LYS A 25 13.294 -8.916 3.991 1.00 2.59 N ATOM 0 H LYS A 25 10.502 -10.546 0.580 1.00 0.59 H new ATOM 0 HA LYS A 25 8.912 -11.715 2.502 1.00 0.68 H new ATOM 0 HB2 LYS A 25 9.319 -8.815 1.693 1.00 0.79 H new ATOM 0 HB3 LYS A 25 8.405 -9.272 3.117 1.00 0.79 H new ATOM 0 HG2 LYS A 25 10.391 -10.418 4.045 1.00 0.99 H new ATOM 0 HG3 LYS A 25 11.310 -10.018 2.607 1.00 0.99 H new ATOM 0 HD2 LYS A 25 11.057 -7.609 3.069 1.00 1.43 H new ATOM 0 HD3 LYS A 25 10.034 -7.954 4.450 1.00 1.43 H new ATOM 0 HE2 LYS A 25 12.320 -7.470 5.194 1.00 2.05 H new ATOM 0 HE3 LYS A 25 11.900 -9.129 5.571 1.00 2.05 H new ATOM 0 HZ1 LYS A 25 14.156 -8.506 4.405 1.00 2.59 H new ATOM 0 HZ2 LYS A 25 13.346 -9.954 4.040 1.00 2.59 H new ATOM 0 HZ3 LYS A 25 13.213 -8.620 2.997 1.00 2.59 H new ATOM 372 N LEU A 26 7.127 -10.104 0.238 1.00 0.55 N ATOM 373 CA LEU A 26 5.779 -9.962 -0.301 1.00 0.57 C ATOM 374 C LEU A 26 5.221 -11.312 -0.743 1.00 0.60 C ATOM 375 O LEU A 26 4.166 -11.742 -0.275 1.00 0.68 O ATOM 376 CB LEU A 26 5.781 -8.990 -1.483 1.00 0.55 C ATOM 377 CG LEU A 26 6.285 -7.583 -1.163 1.00 0.69 C ATOM 378 CD1 LEU A 26 6.177 -6.688 -2.387 1.00 1.30 C ATOM 379 CD2 LEU A 26 5.511 -6.993 0.005 1.00 1.29 C ATOM 0 H LEU A 26 7.845 -9.599 -0.281 1.00 0.55 H new ATOM 0 HA LEU A 26 5.140 -9.566 0.489 1.00 0.57 H new ATOM 0 HB2 LEU A 26 6.399 -9.409 -2.277 1.00 0.55 H new ATOM 0 HB3 LEU A 26 4.766 -8.916 -1.874 1.00 0.55 H new ATOM 0 HG LEU A 26 7.335 -7.648 -0.879 1.00 0.69 H new ATOM 0 HD11 LEU A 26 6.540 -5.690 -2.141 1.00 1.30 H new ATOM 0 HD12 LEU A 26 6.778 -7.104 -3.196 1.00 1.30 H new ATOM 0 HD13 LEU A 26 5.135 -6.628 -2.703 1.00 1.30 H new ATOM 0 HD21 LEU A 26 5.883 -5.991 0.219 1.00 1.29 H new ATOM 0 HD22 LEU A 26 4.452 -6.940 -0.250 1.00 1.29 H new ATOM 0 HD23 LEU A 26 5.642 -7.624 0.884 1.00 1.29 H new ATOM 390 N LEU A 27 5.937 -11.975 -1.643 1.00 0.59 N ATOM 391 CA LEU A 27 5.517 -13.273 -2.154 1.00 0.71 C ATOM 392 C LEU A 27 5.137 -14.217 -1.016 1.00 0.82 C ATOM 393 O LEU A 27 4.332 -15.131 -1.198 1.00 0.95 O ATOM 394 CB LEU A 27 6.633 -13.895 -2.996 1.00 0.75 C ATOM 395 CG LEU A 27 7.058 -13.075 -4.214 1.00 0.71 C ATOM 396 CD1 LEU A 27 8.247 -13.725 -4.905 1.00 0.82 C ATOM 397 CD2 LEU A 27 5.896 -12.921 -5.182 1.00 0.77 C ATOM 0 H LEU A 27 6.814 -11.633 -2.035 1.00 0.59 H new ATOM 0 HA LEU A 27 4.637 -13.120 -2.779 1.00 0.71 H new ATOM 0 HB2 LEU A 27 7.504 -14.050 -2.359 1.00 0.75 H new ATOM 0 HB3 LEU A 27 6.307 -14.878 -3.335 1.00 0.75 H new ATOM 0 HG LEU A 27 7.358 -12.083 -3.876 1.00 0.71 H new ATOM 0 HD11 LEU A 27 8.536 -13.128 -5.770 1.00 0.82 H new ATOM 0 HD12 LEU A 27 9.084 -13.785 -4.209 1.00 0.82 H new ATOM 0 HD13 LEU A 27 7.974 -14.728 -5.232 1.00 0.82 H new ATOM 0 HD21 LEU A 27 6.215 -12.335 -6.044 1.00 0.77 H new ATOM 0 HD22 LEU A 27 5.567 -13.905 -5.515 1.00 0.77 H new ATOM 0 HD23 LEU A 27 5.071 -12.412 -4.683 1.00 0.77 H new ATOM 408 N SER A 28 5.719 -13.990 0.157 1.00 0.84 N ATOM 409 CA SER A 28 5.442 -14.826 1.320 1.00 0.98 C ATOM 410 C SER A 28 3.994 -14.670 1.776 1.00 0.89 C ATOM 411 O SER A 28 3.362 -15.635 2.205 1.00 0.99 O ATOM 412 CB SER A 28 6.391 -14.472 2.467 1.00 1.15 C ATOM 413 OG SER A 28 6.165 -15.303 3.592 1.00 1.64 O ATOM 0 H SER A 28 6.384 -13.236 0.328 1.00 0.84 H new ATOM 0 HA SER A 28 5.601 -15.865 1.032 1.00 0.98 H new ATOM 0 HB2 SER A 28 7.424 -14.578 2.134 1.00 1.15 H new ATOM 0 HB3 SER A 28 6.252 -13.428 2.749 1.00 1.15 H new ATOM 0 HG SER A 28 6.785 -15.057 4.310 1.00 1.64 H new ATOM 418 N LEU A 29 3.474 -13.451 1.683 1.00 0.78 N ATOM 419 CA LEU A 29 2.101 -13.174 2.090 1.00 0.78 C ATOM 420 C LEU A 29 1.113 -13.582 1.001 1.00 0.74 C ATOM 421 O LEU A 29 -0.052 -13.870 1.280 1.00 0.82 O ATOM 422 CB LEU A 29 1.933 -11.689 2.416 1.00 0.86 C ATOM 423 CG LEU A 29 2.816 -11.174 3.555 1.00 1.06 C ATOM 424 CD1 LEU A 29 2.578 -9.689 3.782 1.00 1.64 C ATOM 425 CD2 LEU A 29 2.552 -11.961 4.830 1.00 1.42 C ATOM 0 H LEU A 29 3.982 -12.640 1.330 1.00 0.78 H new ATOM 0 HA LEU A 29 1.890 -13.762 2.983 1.00 0.78 H new ATOM 0 HB2 LEU A 29 2.148 -11.109 1.519 1.00 0.86 H new ATOM 0 HB3 LEU A 29 0.890 -11.504 2.673 1.00 0.86 H new ATOM 0 HG LEU A 29 3.860 -11.315 3.275 1.00 1.06 H new ATOM 0 HD11 LEU A 29 3.214 -9.339 4.595 1.00 1.64 H new ATOM 0 HD12 LEU A 29 2.817 -9.139 2.872 1.00 1.64 H new ATOM 0 HD13 LEU A 29 1.532 -9.524 4.042 1.00 1.64 H new ATOM 0 HD21 LEU A 29 3.188 -11.582 5.630 1.00 1.42 H new ATOM 0 HD22 LEU A 29 1.506 -11.851 5.115 1.00 1.42 H new ATOM 0 HD23 LEU A 29 2.773 -13.015 4.659 1.00 1.42 H new ATOM 436 N GLY A 30 1.584 -13.605 -0.241 1.00 0.68 N ATOM 437 CA GLY A 30 0.728 -13.981 -1.352 1.00 0.73 C ATOM 438 C GLY A 30 0.160 -12.784 -2.097 1.00 0.71 C ATOM 439 O GLY A 30 -0.692 -12.944 -2.972 1.00 0.82 O ATOM 0 H GLY A 30 2.543 -13.370 -0.499 1.00 0.68 H new ATOM 0 HA2 GLY A 30 1.296 -14.599 -2.048 1.00 0.73 H new ATOM 0 HA3 GLY A 30 -0.093 -14.593 -0.979 1.00 0.73 H new ATOM 443 N MET A 31 0.626 -11.585 -1.757 1.00 0.63 N ATOM 444 CA MET A 31 0.152 -10.371 -2.412 1.00 0.66 C ATOM 445 C MET A 31 1.033 -10.012 -3.604 1.00 0.56 C ATOM 446 O MET A 31 2.137 -9.491 -3.439 1.00 0.54 O ATOM 447 CB MET A 31 0.119 -9.205 -1.423 1.00 0.74 C ATOM 448 CG MET A 31 -1.042 -9.266 -0.443 1.00 0.94 C ATOM 449 SD MET A 31 -1.041 -10.773 0.546 1.00 1.95 S ATOM 450 CE MET A 31 -2.477 -10.498 1.580 1.00 2.55 C ATOM 0 H MET A 31 1.329 -11.429 -1.034 1.00 0.63 H new ATOM 0 HA MET A 31 -0.859 -10.561 -2.772 1.00 0.66 H new ATOM 0 HB2 MET A 31 1.054 -9.188 -0.864 1.00 0.74 H new ATOM 0 HB3 MET A 31 0.064 -8.270 -1.980 1.00 0.74 H new ATOM 0 HG2 MET A 31 -0.998 -8.402 0.220 1.00 0.94 H new ATOM 0 HG3 MET A 31 -1.980 -9.198 -0.993 1.00 0.94 H new ATOM 0 HE1 MET A 31 -3.038 -11.427 1.678 1.00 2.55 H new ATOM 0 HE2 MET A 31 -2.156 -10.163 2.566 1.00 2.55 H new ATOM 0 HE3 MET A 31 -3.112 -9.737 1.126 1.00 2.55 H new ATOM 458 N LEU A 32 0.538 -10.298 -4.803 1.00 0.56 N ATOM 459 CA LEU A 32 1.275 -9.999 -6.026 1.00 0.49 C ATOM 460 C LEU A 32 0.923 -8.607 -6.538 1.00 0.44 C ATOM 461 O LEU A 32 -0.112 -8.048 -6.174 1.00 0.45 O ATOM 462 CB LEU A 32 0.961 -11.041 -7.102 1.00 0.52 C ATOM 463 CG LEU A 32 1.566 -12.427 -6.865 1.00 0.59 C ATOM 464 CD1 LEU A 32 1.106 -12.991 -5.531 1.00 0.69 C ATOM 465 CD2 LEU A 32 1.194 -13.367 -8.002 1.00 0.66 C ATOM 0 H LEU A 32 -0.370 -10.736 -4.955 1.00 0.56 H new ATOM 0 HA LEU A 32 2.341 -10.030 -5.799 1.00 0.49 H new ATOM 0 HB2 LEU A 32 -0.121 -11.143 -7.181 1.00 0.52 H new ATOM 0 HB3 LEU A 32 1.316 -10.667 -8.062 1.00 0.52 H new ATOM 0 HG LEU A 32 2.651 -12.331 -6.837 1.00 0.59 H new ATOM 0 HD11 LEU A 32 1.547 -13.977 -5.381 1.00 0.69 H new ATOM 0 HD12 LEU A 32 1.421 -12.326 -4.727 1.00 0.69 H new ATOM 0 HD13 LEU A 32 0.019 -13.075 -5.527 1.00 0.69 H new ATOM 0 HD21 LEU A 32 1.631 -14.349 -7.820 1.00 0.66 H new ATOM 0 HD22 LEU A 32 0.109 -13.458 -8.059 1.00 0.66 H new ATOM 0 HD23 LEU A 32 1.575 -12.969 -8.943 1.00 0.66 H new ATOM 476 N PRO A 33 1.782 -8.025 -7.393 1.00 0.41 N ATOM 477 CA PRO A 33 1.549 -6.697 -7.957 1.00 0.40 C ATOM 478 C PRO A 33 0.099 -6.495 -8.379 1.00 0.38 C ATOM 479 O PRO A 33 -0.461 -7.296 -9.126 1.00 0.51 O ATOM 480 CB PRO A 33 2.470 -6.679 -9.175 1.00 0.43 C ATOM 481 CG PRO A 33 3.607 -7.568 -8.799 1.00 0.45 C ATOM 482 CD PRO A 33 3.045 -8.618 -7.873 1.00 0.43 C ATOM 0 HA PRO A 33 1.746 -5.901 -7.239 1.00 0.40 H new ATOM 0 HB2 PRO A 33 1.958 -7.045 -10.065 1.00 0.43 H new ATOM 0 HB3 PRO A 33 2.813 -5.669 -9.398 1.00 0.43 H new ATOM 0 HG2 PRO A 33 4.048 -8.028 -9.683 1.00 0.45 H new ATOM 0 HG3 PRO A 33 4.397 -7.000 -8.307 1.00 0.45 H new ATOM 0 HD2 PRO A 33 2.872 -9.560 -8.394 1.00 0.43 H new ATOM 0 HD3 PRO A 33 3.726 -8.830 -7.049 1.00 0.43 H new ATOM 487 N GLY A 34 -0.505 -5.417 -7.892 1.00 0.34 N ATOM 488 CA GLY A 34 -1.888 -5.131 -8.220 1.00 0.33 C ATOM 489 C GLY A 34 -2.831 -5.471 -7.084 1.00 0.31 C ATOM 490 O GLY A 34 -4.002 -5.776 -7.308 1.00 0.40 O ATOM 0 H GLY A 34 -0.061 -4.736 -7.276 1.00 0.34 H new ATOM 0 HA2 GLY A 34 -1.989 -4.075 -8.469 1.00 0.33 H new ATOM 0 HA3 GLY A 34 -2.173 -5.696 -9.107 1.00 0.33 H new ATOM 494 N SER A 35 -2.316 -5.418 -5.858 1.00 0.28 N ATOM 495 CA SER A 35 -3.119 -5.727 -4.679 1.00 0.28 C ATOM 496 C SER A 35 -3.711 -4.456 -4.079 1.00 0.28 C ATOM 497 O SER A 35 -3.406 -3.351 -4.525 1.00 0.37 O ATOM 498 CB SER A 35 -2.273 -6.453 -3.630 1.00 0.31 C ATOM 499 OG SER A 35 -3.044 -6.770 -2.483 1.00 0.62 O ATOM 0 H SER A 35 -1.349 -5.165 -5.656 1.00 0.28 H new ATOM 0 HA SER A 35 -3.936 -6.379 -4.989 1.00 0.28 H new ATOM 0 HB2 SER A 35 -1.861 -7.366 -4.059 1.00 0.31 H new ATOM 0 HB3 SER A 35 -1.428 -5.827 -3.343 1.00 0.31 H new ATOM 0 HG SER A 35 -2.481 -7.235 -1.829 1.00 0.62 H new ATOM 504 N SER A 36 -4.559 -4.620 -3.070 1.00 0.25 N ATOM 505 CA SER A 36 -5.191 -3.482 -2.411 1.00 0.25 C ATOM 506 C SER A 36 -4.913 -3.497 -0.911 1.00 0.23 C ATOM 507 O SER A 36 -4.764 -4.560 -0.309 1.00 0.28 O ATOM 508 CB SER A 36 -6.700 -3.495 -2.663 1.00 0.30 C ATOM 509 OG SER A 36 -7.333 -2.392 -2.037 1.00 1.30 O ATOM 0 H SER A 36 -4.825 -5.529 -2.690 1.00 0.25 H new ATOM 0 HA SER A 36 -4.767 -2.570 -2.830 1.00 0.25 H new ATOM 0 HB2 SER A 36 -6.893 -3.468 -3.735 1.00 0.30 H new ATOM 0 HB3 SER A 36 -7.126 -4.425 -2.286 1.00 0.30 H new ATOM 0 HG SER A 36 -8.296 -2.423 -2.215 1.00 1.30 H new ATOM 514 N PHE A 37 -4.840 -2.310 -0.314 1.00 0.22 N ATOM 515 CA PHE A 37 -4.582 -2.190 1.116 1.00 0.23 C ATOM 516 C PHE A 37 -4.992 -0.813 1.628 1.00 0.23 C ATOM 517 O PHE A 37 -5.460 0.031 0.863 1.00 0.33 O ATOM 518 CB PHE A 37 -3.100 -2.433 1.412 1.00 0.25 C ATOM 519 CG PHE A 37 -2.195 -1.376 0.846 1.00 0.26 C ATOM 520 CD1 PHE A 37 -2.043 -1.237 -0.525 1.00 0.32 C ATOM 521 CD2 PHE A 37 -1.496 -0.522 1.683 1.00 0.27 C ATOM 522 CE1 PHE A 37 -1.213 -0.265 -1.049 1.00 0.36 C ATOM 523 CE2 PHE A 37 -0.663 0.453 1.164 1.00 0.30 C ATOM 524 CZ PHE A 37 -0.522 0.579 -0.204 1.00 0.33 C ATOM 0 H PHE A 37 -4.956 -1.420 -0.798 1.00 0.22 H new ATOM 0 HA PHE A 37 -5.177 -2.944 1.631 1.00 0.23 H new ATOM 0 HB2 PHE A 37 -2.957 -2.483 2.491 1.00 0.25 H new ATOM 0 HB3 PHE A 37 -2.811 -3.403 1.007 1.00 0.25 H new ATOM 0 HD1 PHE A 37 -2.580 -1.896 -1.191 1.00 0.32 H new ATOM 0 HD2 PHE A 37 -1.603 -0.618 2.753 1.00 0.27 H new ATOM 0 HE1 PHE A 37 -1.105 -0.166 -2.119 1.00 0.36 H new ATOM 0 HE2 PHE A 37 -0.124 1.114 1.827 1.00 0.30 H new ATOM 0 HZ PHE A 37 0.129 1.338 -0.612 1.00 0.33 H new ATOM 533 N HIS A 38 -4.811 -0.591 2.926 1.00 0.21 N ATOM 534 CA HIS A 38 -5.164 0.685 3.537 1.00 0.24 C ATOM 535 C HIS A 38 -4.030 1.197 4.417 1.00 0.24 C ATOM 536 O HIS A 38 -3.244 0.416 4.954 1.00 0.40 O ATOM 537 CB HIS A 38 -6.443 0.544 4.363 1.00 0.28 C ATOM 538 CG HIS A 38 -7.625 0.102 3.556 1.00 1.17 C ATOM 539 ND1 HIS A 38 -7.996 -1.220 3.429 1.00 2.13 N ATOM 540 CD2 HIS A 38 -8.519 0.814 2.831 1.00 1.98 C ATOM 541 CE1 HIS A 38 -9.068 -1.301 2.658 1.00 2.94 C ATOM 542 NE2 HIS A 38 -9.405 -0.080 2.285 1.00 2.82 N ATOM 0 H HIS A 38 -4.423 -1.277 3.574 1.00 0.21 H new ATOM 0 HA HIS A 38 -5.335 1.407 2.738 1.00 0.24 H new ATOM 0 HB2 HIS A 38 -6.271 -0.173 5.166 1.00 0.28 H new ATOM 0 HB3 HIS A 38 -6.670 1.501 4.833 1.00 0.28 H new ATOM 0 HD2 HIS A 38 -8.532 1.887 2.706 1.00 1.98 H new ATOM 0 HE1 HIS A 38 -9.580 -2.211 2.381 1.00 2.94 H new ATOM 0 HE2 HIS A 38 -10.196 0.160 1.688 1.00 2.82 H new ATOM 550 N VAL A 39 -3.949 2.515 4.561 1.00 0.27 N ATOM 551 CA VAL A 39 -2.911 3.134 5.374 1.00 0.27 C ATOM 552 C VAL A 39 -3.381 3.322 6.812 1.00 0.28 C ATOM 553 O VAL A 39 -4.535 3.666 7.059 1.00 0.40 O ATOM 554 CB VAL A 39 -2.486 4.499 4.799 1.00 0.39 C ATOM 555 CG1 VAL A 39 -1.399 5.126 5.659 1.00 1.28 C ATOM 556 CG2 VAL A 39 -2.016 4.348 3.361 1.00 0.88 C ATOM 0 H VAL A 39 -4.592 3.176 4.124 1.00 0.27 H new ATOM 0 HA VAL A 39 -2.053 2.462 5.360 1.00 0.27 H new ATOM 0 HB VAL A 39 -3.351 5.162 4.808 1.00 0.39 H new ATOM 0 HG11 VAL A 39 -1.112 6.089 5.237 1.00 1.28 H new ATOM 0 HG12 VAL A 39 -1.775 5.271 6.672 1.00 1.28 H new ATOM 0 HG13 VAL A 39 -0.531 4.468 5.685 1.00 1.28 H new ATOM 0 HG21 VAL A 39 -1.720 5.322 2.971 1.00 0.88 H new ATOM 0 HG22 VAL A 39 -1.164 3.669 3.326 1.00 0.88 H new ATOM 0 HG23 VAL A 39 -2.827 3.945 2.754 1.00 0.88 H new ATOM 566 N VAL A 40 -2.473 3.094 7.756 1.00 0.24 N ATOM 567 CA VAL A 40 -2.789 3.236 9.170 1.00 0.34 C ATOM 568 C VAL A 40 -2.380 4.608 9.695 1.00 0.37 C ATOM 569 O VAL A 40 -3.096 5.218 10.489 1.00 0.54 O ATOM 570 CB VAL A 40 -2.094 2.146 10.008 1.00 0.41 C ATOM 571 CG1 VAL A 40 -2.421 2.307 11.486 1.00 0.54 C ATOM 572 CG2 VAL A 40 -2.490 0.762 9.516 1.00 0.43 C ATOM 0 H VAL A 40 -1.512 2.810 7.565 1.00 0.24 H new ATOM 0 HA VAL A 40 -3.869 3.127 9.266 1.00 0.34 H new ATOM 0 HB VAL A 40 -1.017 2.258 9.888 1.00 0.41 H new ATOM 0 HG11 VAL A 40 -1.919 1.526 12.057 1.00 0.54 H new ATOM 0 HG12 VAL A 40 -2.080 3.284 11.830 1.00 0.54 H new ATOM 0 HG13 VAL A 40 -3.498 2.227 11.631 1.00 0.54 H new ATOM 0 HG21 VAL A 40 -1.990 0.004 10.119 1.00 0.43 H new ATOM 0 HG22 VAL A 40 -3.570 0.640 9.603 1.00 0.43 H new ATOM 0 HG23 VAL A 40 -2.195 0.648 8.473 1.00 0.43 H new ATOM 582 N ARG A 41 -1.226 5.093 9.247 1.00 0.27 N ATOM 583 CA ARG A 41 -0.727 6.392 9.680 1.00 0.31 C ATOM 584 C ARG A 41 0.615 6.708 9.025 1.00 0.31 C ATOM 585 O ARG A 41 1.555 5.919 9.102 1.00 0.40 O ATOM 586 CB ARG A 41 -0.580 6.420 11.203 1.00 0.40 C ATOM 587 CG ARG A 41 0.363 5.354 11.736 1.00 0.47 C ATOM 588 CD ARG A 41 0.520 5.449 13.245 1.00 0.57 C ATOM 589 NE ARG A 41 1.130 6.712 13.655 1.00 1.37 N ATOM 590 CZ ARG A 41 1.436 7.006 14.914 1.00 1.62 C ATOM 591 NH1 ARG A 41 1.197 6.127 15.879 1.00 0.94 N ATOM 592 NH2 ARG A 41 1.985 8.177 15.209 1.00 2.80 N ATOM 0 H ARG A 41 -0.621 4.607 8.586 1.00 0.27 H new ATOM 0 HA ARG A 41 -1.448 7.150 9.374 1.00 0.31 H new ATOM 0 HB2 ARG A 41 -0.217 7.402 11.508 1.00 0.40 H new ATOM 0 HB3 ARG A 41 -1.561 6.287 11.658 1.00 0.40 H new ATOM 0 HG2 ARG A 41 -0.016 4.367 11.471 1.00 0.47 H new ATOM 0 HG3 ARG A 41 1.338 5.460 11.261 1.00 0.47 H new ATOM 0 HD2 ARG A 41 -0.457 5.348 13.718 1.00 0.57 H new ATOM 0 HD3 ARG A 41 1.132 4.619 13.598 1.00 0.57 H new ATOM 0 HE ARG A 41 1.332 7.406 12.935 1.00 1.37 H new ATOM 0 HH11 ARG A 41 0.778 5.225 15.655 1.00 0.94 H new ATOM 0 HH12 ARG A 41 1.432 6.354 16.845 1.00 0.94 H new ATOM 0 HH21 ARG A 41 2.173 8.853 14.469 1.00 2.80 H new ATOM 0 HH22 ARG A 41 2.219 8.401 16.176 1.00 2.80 H new ATOM 603 N VAL A 42 0.697 7.869 8.383 1.00 0.33 N ATOM 604 CA VAL A 42 1.925 8.288 7.716 1.00 0.39 C ATOM 605 C VAL A 42 2.074 9.805 7.740 1.00 0.43 C ATOM 606 O VAL A 42 1.096 10.531 7.920 1.00 0.49 O ATOM 607 CB VAL A 42 1.966 7.800 6.255 1.00 0.52 C ATOM 608 CG1 VAL A 42 0.798 8.371 5.468 1.00 0.97 C ATOM 609 CG2 VAL A 42 3.289 8.166 5.599 1.00 1.20 C ATOM 0 H VAL A 42 -0.071 8.536 8.310 1.00 0.33 H new ATOM 0 HA VAL A 42 2.752 7.837 8.264 1.00 0.39 H new ATOM 0 HB VAL A 42 1.879 6.713 6.256 1.00 0.52 H new ATOM 0 HG11 VAL A 42 0.844 8.015 4.439 1.00 0.97 H new ATOM 0 HG12 VAL A 42 -0.139 8.048 5.922 1.00 0.97 H new ATOM 0 HG13 VAL A 42 0.850 9.460 5.478 1.00 0.97 H new ATOM 0 HG21 VAL A 42 3.295 7.811 4.568 1.00 1.20 H new ATOM 0 HG22 VAL A 42 3.414 9.249 5.611 1.00 1.20 H new ATOM 0 HG23 VAL A 42 4.108 7.701 6.147 1.00 1.20 H new ATOM 619 N ALA A 43 3.303 10.276 7.562 1.00 0.47 N ATOM 620 CA ALA A 43 3.584 11.706 7.561 1.00 0.55 C ATOM 621 C ALA A 43 4.054 12.172 6.185 1.00 0.69 C ATOM 622 O ALA A 43 4.575 11.382 5.398 1.00 0.81 O ATOM 623 CB ALA A 43 4.625 12.041 8.620 1.00 0.55 C ATOM 0 H ALA A 43 4.122 9.686 7.416 1.00 0.47 H new ATOM 0 HA ALA A 43 2.660 12.233 7.798 1.00 0.55 H new ATOM 0 HB1 ALA A 43 4.825 13.112 8.608 1.00 0.55 H new ATOM 0 HB2 ALA A 43 4.250 11.753 9.602 1.00 0.55 H new ATOM 0 HB3 ALA A 43 5.546 11.498 8.409 1.00 0.55 H new ATOM 629 N PRO A 44 3.875 13.470 5.878 1.00 0.83 N ATOM 630 CA PRO A 44 4.280 14.042 4.590 1.00 1.00 C ATOM 631 C PRO A 44 5.793 14.196 4.467 1.00 0.98 C ATOM 632 O PRO A 44 6.324 14.332 3.365 1.00 1.15 O ATOM 633 CB PRO A 44 3.600 15.410 4.586 1.00 1.14 C ATOM 634 CG PRO A 44 3.475 15.773 6.025 1.00 1.34 C ATOM 635 CD PRO A 44 3.263 14.479 6.765 1.00 1.00 C ATOM 0 HA PRO A 44 3.996 13.404 3.753 1.00 1.00 H new ATOM 0 HB2 PRO A 44 4.193 16.145 4.042 1.00 1.14 H new ATOM 0 HB3 PRO A 44 2.624 15.366 4.102 1.00 1.14 H new ATOM 0 HG2 PRO A 44 4.372 16.281 6.378 1.00 1.34 H new ATOM 0 HG3 PRO A 44 2.639 16.454 6.184 1.00 1.34 H new ATOM 0 HD2 PRO A 44 3.740 14.494 7.745 1.00 1.00 H new ATOM 0 HD3 PRO A 44 2.204 14.279 6.929 1.00 1.00 H new ATOM 640 N LEU A 45 6.484 14.172 5.604 1.00 0.85 N ATOM 641 CA LEU A 45 7.935 14.308 5.617 1.00 0.90 C ATOM 642 C LEU A 45 8.612 12.944 5.502 1.00 0.91 C ATOM 643 O LEU A 45 9.280 12.653 4.509 1.00 1.23 O ATOM 644 CB LEU A 45 8.392 15.011 6.897 1.00 0.90 C ATOM 645 CG LEU A 45 9.900 15.236 7.009 1.00 1.76 C ATOM 646 CD1 LEU A 45 10.402 16.071 5.842 1.00 2.51 C ATOM 647 CD2 LEU A 45 10.241 15.908 8.331 1.00 2.25 C ATOM 0 H LEU A 45 6.062 14.060 6.526 1.00 0.85 H new ATOM 0 HA LEU A 45 8.225 14.911 4.757 1.00 0.90 H new ATOM 0 HB2 LEU A 45 7.890 15.976 6.962 1.00 0.90 H new ATOM 0 HB3 LEU A 45 8.063 14.423 7.754 1.00 0.90 H new ATOM 0 HG LEU A 45 10.397 14.266 6.977 1.00 1.76 H new ATOM 0 HD11 LEU A 45 11.477 16.221 5.938 1.00 2.51 H new ATOM 0 HD12 LEU A 45 10.190 15.553 4.906 1.00 2.51 H new ATOM 0 HD13 LEU A 45 9.899 17.038 5.844 1.00 2.51 H new ATOM 0 HD21 LEU A 45 11.318 16.061 8.394 1.00 2.25 H new ATOM 0 HD22 LEU A 45 9.734 16.871 8.391 1.00 2.25 H new ATOM 0 HD23 LEU A 45 9.915 15.274 9.156 1.00 2.25 H new ATOM 658 N GLY A 46 8.432 12.114 6.523 1.00 0.72 N ATOM 659 CA GLY A 46 9.029 10.792 6.519 1.00 0.72 C ATOM 660 C GLY A 46 8.892 10.091 7.857 1.00 0.66 C ATOM 661 O GLY A 46 9.563 10.449 8.825 1.00 0.77 O ATOM 0 H GLY A 46 7.883 12.333 7.354 1.00 0.72 H new ATOM 0 HA2 GLY A 46 8.558 10.186 5.745 1.00 0.72 H new ATOM 0 HA3 GLY A 46 10.085 10.874 6.261 1.00 0.72 H new ATOM 665 N ASP A 47 8.019 9.091 7.911 1.00 0.53 N ATOM 666 CA ASP A 47 7.789 8.337 9.138 1.00 0.49 C ATOM 667 C ASP A 47 7.438 6.886 8.822 1.00 0.46 C ATOM 668 O ASP A 47 7.241 6.528 7.661 1.00 0.46 O ATOM 669 CB ASP A 47 6.667 8.991 9.951 1.00 0.45 C ATOM 670 CG ASP A 47 7.114 10.275 10.622 1.00 0.78 C ATOM 671 OD1 ASP A 47 7.031 11.341 9.975 1.00 0.94 O ATOM 672 OD2 ASP A 47 7.546 10.216 11.791 1.00 1.07 O ATOM 0 H ASP A 47 7.458 8.783 7.117 1.00 0.53 H new ATOM 0 HA ASP A 47 8.706 8.345 9.728 1.00 0.49 H new ATOM 0 HB2 ASP A 47 5.822 9.202 9.295 1.00 0.45 H new ATOM 0 HB3 ASP A 47 6.316 8.291 10.709 1.00 0.45 H new ATOM 676 N PRO A 48 7.354 6.027 9.853 1.00 0.47 N ATOM 677 CA PRO A 48 7.021 4.620 9.681 1.00 0.47 C ATOM 678 C PRO A 48 5.514 4.406 9.617 1.00 0.37 C ATOM 679 O PRO A 48 4.806 4.576 10.609 1.00 0.38 O ATOM 680 CB PRO A 48 7.604 3.947 10.936 1.00 0.56 C ATOM 681 CG PRO A 48 8.175 5.050 11.779 1.00 0.61 C ATOM 682 CD PRO A 48 7.607 6.339 11.258 1.00 0.53 C ATOM 0 HA PRO A 48 7.419 4.215 8.751 1.00 0.47 H new ATOM 0 HB2 PRO A 48 6.832 3.402 11.479 1.00 0.56 H new ATOM 0 HB3 PRO A 48 8.375 3.224 10.667 1.00 0.56 H new ATOM 0 HG2 PRO A 48 7.913 4.909 12.828 1.00 0.61 H new ATOM 0 HG3 PRO A 48 9.263 5.056 11.720 1.00 0.61 H new ATOM 0 HD2 PRO A 48 6.694 6.621 11.782 1.00 0.53 H new ATOM 0 HD3 PRO A 48 8.308 7.166 11.370 1.00 0.53 H new ATOM 687 N VAL A 49 5.037 4.035 8.435 1.00 0.32 N ATOM 688 CA VAL A 49 3.615 3.814 8.215 1.00 0.26 C ATOM 689 C VAL A 49 3.300 2.326 8.095 1.00 0.28 C ATOM 690 O VAL A 49 4.057 1.564 7.495 1.00 0.39 O ATOM 691 CB VAL A 49 3.141 4.547 6.941 1.00 0.27 C ATOM 692 CG1 VAL A 49 4.020 4.177 5.756 1.00 0.35 C ATOM 693 CG2 VAL A 49 1.679 4.244 6.646 1.00 0.31 C ATOM 0 H VAL A 49 5.618 3.881 7.611 1.00 0.32 H new ATOM 0 HA VAL A 49 3.083 4.214 9.078 1.00 0.26 H new ATOM 0 HB VAL A 49 3.230 5.620 7.114 1.00 0.27 H new ATOM 0 HG11 VAL A 49 3.672 4.702 4.867 1.00 0.35 H new ATOM 0 HG12 VAL A 49 5.051 4.461 5.965 1.00 0.35 H new ATOM 0 HG13 VAL A 49 3.968 3.102 5.586 1.00 0.35 H new ATOM 0 HG21 VAL A 49 1.373 4.773 5.744 1.00 0.31 H new ATOM 0 HG22 VAL A 49 1.552 3.172 6.498 1.00 0.31 H new ATOM 0 HG23 VAL A 49 1.064 4.570 7.485 1.00 0.31 H new ATOM 703 N HIS A 50 2.173 1.924 8.673 1.00 0.29 N ATOM 704 CA HIS A 50 1.747 0.530 8.636 1.00 0.31 C ATOM 705 C HIS A 50 0.663 0.323 7.585 1.00 0.29 C ATOM 706 O HIS A 50 -0.314 1.069 7.531 1.00 0.31 O ATOM 707 CB HIS A 50 1.231 0.096 10.009 1.00 0.34 C ATOM 708 CG HIS A 50 2.287 0.087 11.071 1.00 0.37 C ATOM 709 ND1 HIS A 50 2.440 1.103 11.991 1.00 1.13 N ATOM 710 CD2 HIS A 50 3.242 -0.828 11.362 1.00 1.08 C ATOM 711 CE1 HIS A 50 3.443 0.815 12.800 1.00 0.85 C ATOM 712 NE2 HIS A 50 3.946 -0.351 12.439 1.00 0.68 N ATOM 0 H HIS A 50 1.537 2.545 9.173 1.00 0.29 H new ATOM 0 HA HIS A 50 2.609 -0.081 8.370 1.00 0.31 H new ATOM 0 HB2 HIS A 50 0.427 0.766 10.314 1.00 0.34 H new ATOM 0 HB3 HIS A 50 0.801 -0.902 9.927 1.00 0.34 H new ATOM 0 HD2 HIS A 50 3.417 -1.759 10.843 1.00 1.08 H new ATOM 0 HE1 HIS A 50 3.792 1.428 13.617 1.00 0.85 H new ATOM 0 HE2 HIS A 50 4.732 -0.822 12.888 1.00 0.68 H new ATOM 720 N ILE A 51 0.843 -0.693 6.748 1.00 0.32 N ATOM 721 CA ILE A 51 -0.127 -0.999 5.703 1.00 0.32 C ATOM 722 C ILE A 51 -1.084 -2.095 6.156 1.00 0.32 C ATOM 723 O ILE A 51 -0.674 -3.062 6.799 1.00 0.31 O ATOM 724 CB ILE A 51 0.564 -1.441 4.401 1.00 0.34 C ATOM 725 CG1 ILE A 51 1.374 -2.719 4.629 1.00 0.34 C ATOM 726 CG2 ILE A 51 1.456 -0.328 3.874 1.00 0.36 C ATOM 727 CD1 ILE A 51 1.980 -3.280 3.361 1.00 0.36 C ATOM 0 H ILE A 51 1.649 -1.317 6.773 1.00 0.32 H new ATOM 0 HA ILE A 51 -0.686 -0.083 5.510 1.00 0.32 H new ATOM 0 HB ILE A 51 -0.203 -1.652 3.656 1.00 0.34 H new ATOM 0 HG12 ILE A 51 2.171 -2.513 5.343 1.00 0.34 H new ATOM 0 HG13 ILE A 51 0.729 -3.474 5.080 1.00 0.34 H new ATOM 0 HG21 ILE A 51 1.939 -0.654 2.953 1.00 0.36 H new ATOM 0 HG22 ILE A 51 0.853 0.558 3.674 1.00 0.36 H new ATOM 0 HG23 ILE A 51 2.217 -0.089 4.617 1.00 0.36 H new ATOM 0 HD11 ILE A 51 2.540 -4.185 3.595 1.00 0.36 H new ATOM 0 HD12 ILE A 51 1.186 -3.518 2.653 1.00 0.36 H new ATOM 0 HD13 ILE A 51 2.650 -2.542 2.921 1.00 0.36 H new ATOM 738 N GLU A 52 -2.358 -1.937 5.818 1.00 0.36 N ATOM 739 CA GLU A 52 -3.372 -2.914 6.196 1.00 0.39 C ATOM 740 C GLU A 52 -3.815 -3.732 4.989 1.00 0.42 C ATOM 741 O GLU A 52 -4.662 -3.299 4.208 1.00 0.43 O ATOM 742 CB GLU A 52 -4.576 -2.213 6.826 1.00 0.45 C ATOM 743 CG GLU A 52 -5.642 -3.172 7.328 1.00 1.01 C ATOM 744 CD GLU A 52 -6.822 -2.457 7.956 1.00 1.46 C ATOM 745 OE1 GLU A 52 -6.711 -2.047 9.132 1.00 2.13 O ATOM 746 OE2 GLU A 52 -7.857 -2.305 7.273 1.00 1.91 O ATOM 0 H GLU A 52 -2.713 -1.144 5.284 1.00 0.36 H new ATOM 0 HA GLU A 52 -2.934 -3.592 6.928 1.00 0.39 H new ATOM 0 HB2 GLU A 52 -4.233 -1.596 7.657 1.00 0.45 H new ATOM 0 HB3 GLU A 52 -5.020 -1.541 6.092 1.00 0.45 H new ATOM 0 HG2 GLU A 52 -5.993 -3.785 6.498 1.00 1.01 H new ATOM 0 HG3 GLU A 52 -5.201 -3.849 8.060 1.00 1.01 H new ATOM 751 N THR A 53 -3.228 -4.915 4.839 1.00 0.52 N ATOM 752 CA THR A 53 -3.560 -5.797 3.728 1.00 0.58 C ATOM 753 C THR A 53 -4.599 -6.835 4.145 1.00 0.61 C ATOM 754 O THR A 53 -5.145 -6.772 5.246 1.00 0.60 O ATOM 755 CB THR A 53 -2.309 -6.522 3.191 1.00 0.59 C ATOM 756 OG1 THR A 53 -1.786 -7.404 4.190 1.00 0.55 O ATOM 757 CG2 THR A 53 -1.239 -5.520 2.782 1.00 0.64 C ATOM 0 H THR A 53 -2.520 -5.284 5.474 1.00 0.52 H new ATOM 0 HA THR A 53 -3.972 -5.171 2.937 1.00 0.58 H new ATOM 0 HB THR A 53 -2.599 -7.100 2.314 1.00 0.59 H new ATOM 0 HG1 THR A 53 -1.469 -6.880 4.955 1.00 0.55 H new ATOM 0 HG21 THR A 53 -0.366 -6.053 2.406 1.00 0.64 H new ATOM 0 HG22 THR A 53 -1.630 -4.869 2.001 1.00 0.64 H new ATOM 0 HG23 THR A 53 -0.954 -4.920 3.646 1.00 0.64 H new ATOM 765 N ARG A 54 -4.867 -7.787 3.257 1.00 0.68 N ATOM 766 CA ARG A 54 -5.842 -8.839 3.528 1.00 0.73 C ATOM 767 C ARG A 54 -5.568 -9.523 4.864 1.00 0.67 C ATOM 768 O ARG A 54 -4.746 -10.436 4.950 1.00 0.69 O ATOM 769 CB ARG A 54 -5.824 -9.875 2.404 1.00 0.84 C ATOM 770 CG ARG A 54 -6.293 -9.327 1.065 1.00 1.47 C ATOM 771 CD ARG A 54 -7.756 -8.918 1.117 1.00 1.53 C ATOM 772 NE ARG A 54 -8.220 -8.385 -0.160 1.00 2.10 N ATOM 773 CZ ARG A 54 -9.447 -7.918 -0.358 1.00 2.32 C ATOM 774 NH1 ARG A 54 -10.329 -7.920 0.633 1.00 1.97 N ATOM 775 NH2 ARG A 54 -9.795 -7.448 -1.548 1.00 3.04 N ATOM 0 H ARG A 54 -4.422 -7.852 2.342 1.00 0.68 H new ATOM 0 HA ARG A 54 -6.827 -8.375 3.580 1.00 0.73 H new ATOM 0 HB2 ARG A 54 -4.811 -10.262 2.294 1.00 0.84 H new ATOM 0 HB3 ARG A 54 -6.458 -10.716 2.686 1.00 0.84 H new ATOM 0 HG2 ARG A 54 -5.683 -8.468 0.788 1.00 1.47 H new ATOM 0 HG3 ARG A 54 -6.151 -10.082 0.291 1.00 1.47 H new ATOM 0 HD2 ARG A 54 -8.364 -9.780 1.393 1.00 1.53 H new ATOM 0 HD3 ARG A 54 -7.895 -8.168 1.895 1.00 1.53 H new ATOM 0 HE ARG A 54 -7.566 -8.370 -0.943 1.00 2.10 H new ATOM 0 HH11 ARG A 54 -10.065 -8.281 1.550 1.00 1.97 H new ATOM 0 HH12 ARG A 54 -11.271 -7.561 0.478 1.00 1.97 H new ATOM 0 HH21 ARG A 54 -9.120 -7.445 -2.313 1.00 3.04 H new ATOM 0 HH22 ARG A 54 -10.738 -7.090 -1.699 1.00 3.04 H new ATOM 786 N ARG A 55 -6.265 -9.077 5.907 1.00 0.66 N ATOM 787 CA ARG A 55 -6.110 -9.650 7.237 1.00 0.66 C ATOM 788 C ARG A 55 -4.644 -9.692 7.662 1.00 0.62 C ATOM 789 O ARG A 55 -4.239 -10.564 8.429 1.00 0.70 O ATOM 790 CB ARG A 55 -6.704 -11.060 7.276 1.00 0.73 C ATOM 791 CG ARG A 55 -8.199 -11.102 6.999 1.00 1.06 C ATOM 792 CD ARG A 55 -8.738 -12.522 7.059 1.00 1.67 C ATOM 793 NE ARG A 55 -8.470 -13.156 8.347 1.00 2.43 N ATOM 794 CZ ARG A 55 -8.808 -14.408 8.634 1.00 3.17 C ATOM 795 NH1 ARG A 55 -9.432 -15.152 7.732 1.00 3.34 N ATOM 796 NH2 ARG A 55 -8.523 -14.917 9.826 1.00 4.11 N ATOM 0 H ARG A 55 -6.944 -8.318 5.853 1.00 0.66 H new ATOM 0 HA ARG A 55 -6.646 -9.011 7.939 1.00 0.66 H new ATOM 0 HB2 ARG A 55 -6.190 -11.681 6.543 1.00 0.73 H new ATOM 0 HB3 ARG A 55 -6.513 -11.498 8.255 1.00 0.73 H new ATOM 0 HG2 ARG A 55 -8.722 -10.482 7.727 1.00 1.06 H new ATOM 0 HG3 ARG A 55 -8.400 -10.677 6.016 1.00 1.06 H new ATOM 0 HD2 ARG A 55 -9.813 -12.510 6.878 1.00 1.67 H new ATOM 0 HD3 ARG A 55 -8.287 -13.115 6.263 1.00 1.67 H new ATOM 0 HE ARG A 55 -7.997 -12.607 9.065 1.00 2.43 H new ATOM 0 HH11 ARG A 55 -9.654 -14.763 6.815 1.00 3.34 H new ATOM 0 HH12 ARG A 55 -9.691 -16.113 7.954 1.00 3.34 H new ATOM 0 HH21 ARG A 55 -8.044 -14.347 10.523 1.00 4.11 H new ATOM 0 HH22 ARG A 55 -8.783 -15.879 10.045 1.00 4.11 H new ATOM 807 N VAL A 56 -3.854 -8.742 7.171 1.00 0.58 N ATOM 808 CA VAL A 56 -2.439 -8.683 7.511 1.00 0.57 C ATOM 809 C VAL A 56 -1.924 -7.246 7.497 1.00 0.49 C ATOM 810 O VAL A 56 -1.932 -6.582 6.462 1.00 0.50 O ATOM 811 CB VAL A 56 -1.594 -9.536 6.541 1.00 0.66 C ATOM 812 CG1 VAL A 56 -0.115 -9.449 6.894 1.00 1.02 C ATOM 813 CG2 VAL A 56 -2.068 -10.982 6.554 1.00 1.23 C ATOM 0 H VAL A 56 -4.169 -8.006 6.539 1.00 0.58 H new ATOM 0 HA VAL A 56 -2.339 -9.086 8.519 1.00 0.57 H new ATOM 0 HB VAL A 56 -1.724 -9.141 5.533 1.00 0.66 H new ATOM 0 HG11 VAL A 56 0.462 -10.058 6.198 1.00 1.02 H new ATOM 0 HG12 VAL A 56 0.214 -8.412 6.828 1.00 1.02 H new ATOM 0 HG13 VAL A 56 0.039 -9.815 7.909 1.00 1.02 H new ATOM 0 HG21 VAL A 56 -1.462 -11.570 5.865 1.00 1.23 H new ATOM 0 HG22 VAL A 56 -1.970 -11.388 7.561 1.00 1.23 H new ATOM 0 HG23 VAL A 56 -3.113 -11.025 6.246 1.00 1.23 H new ATOM 823 N SER A 57 -1.480 -6.772 8.657 1.00 0.48 N ATOM 824 CA SER A 57 -0.957 -5.417 8.780 1.00 0.43 C ATOM 825 C SER A 57 0.569 -5.425 8.787 1.00 0.42 C ATOM 826 O SER A 57 1.193 -5.836 9.765 1.00 0.46 O ATOM 827 CB SER A 57 -1.482 -4.757 10.056 1.00 0.51 C ATOM 828 OG SER A 57 -0.973 -3.441 10.197 1.00 0.64 O ATOM 0 H SER A 57 -1.472 -7.307 9.525 1.00 0.48 H new ATOM 0 HA SER A 57 -1.297 -4.842 7.919 1.00 0.43 H new ATOM 0 HB2 SER A 57 -2.571 -4.728 10.032 1.00 0.51 H new ATOM 0 HB3 SER A 57 -1.198 -5.355 10.922 1.00 0.51 H new ATOM 0 HG SER A 57 -1.325 -3.041 11.019 1.00 0.64 H new ATOM 833 N LEU A 58 1.163 -4.965 7.690 1.00 0.38 N ATOM 834 CA LEU A 58 2.616 -4.923 7.566 1.00 0.40 C ATOM 835 C LEU A 58 3.141 -3.505 7.769 1.00 0.37 C ATOM 836 O LEU A 58 2.405 -2.530 7.611 1.00 0.38 O ATOM 837 CB LEU A 58 3.044 -5.442 6.191 1.00 0.43 C ATOM 838 CG LEU A 58 4.552 -5.630 6.009 1.00 0.96 C ATOM 839 CD1 LEU A 58 5.064 -6.745 6.909 1.00 1.50 C ATOM 840 CD2 LEU A 58 4.878 -5.923 4.553 1.00 1.54 C ATOM 0 H LEU A 58 0.660 -4.616 6.874 1.00 0.38 H new ATOM 0 HA LEU A 58 3.040 -5.562 8.340 1.00 0.40 H new ATOM 0 HB2 LEU A 58 2.550 -6.397 6.010 1.00 0.43 H new ATOM 0 HB3 LEU A 58 2.685 -4.749 5.430 1.00 0.43 H new ATOM 0 HG LEU A 58 5.053 -4.705 6.294 1.00 0.96 H new ATOM 0 HD11 LEU A 58 6.138 -6.864 6.766 1.00 1.50 H new ATOM 0 HD12 LEU A 58 4.862 -6.494 7.950 1.00 1.50 H new ATOM 0 HD13 LEU A 58 4.559 -7.677 6.657 1.00 1.50 H new ATOM 0 HD21 LEU A 58 5.954 -6.054 4.440 1.00 1.54 H new ATOM 0 HD22 LEU A 58 4.367 -6.834 4.242 1.00 1.54 H new ATOM 0 HD23 LEU A 58 4.547 -5.091 3.931 1.00 1.54 H new ATOM 851 N VAL A 59 4.418 -3.397 8.125 1.00 0.41 N ATOM 852 CA VAL A 59 5.045 -2.099 8.343 1.00 0.40 C ATOM 853 C VAL A 59 5.954 -1.731 7.176 1.00 0.40 C ATOM 854 O VAL A 59 6.678 -2.578 6.649 1.00 0.47 O ATOM 855 CB VAL A 59 5.868 -2.081 9.644 1.00 0.45 C ATOM 856 CG1 VAL A 59 7.039 -3.048 9.551 1.00 0.50 C ATOM 857 CG2 VAL A 59 6.354 -0.671 9.946 1.00 0.45 C ATOM 0 H VAL A 59 5.038 -4.194 8.268 1.00 0.41 H new ATOM 0 HA VAL A 59 4.241 -1.368 8.423 1.00 0.40 H new ATOM 0 HB VAL A 59 5.226 -2.404 10.463 1.00 0.45 H new ATOM 0 HG11 VAL A 59 7.608 -3.021 10.480 1.00 0.50 H new ATOM 0 HG12 VAL A 59 6.664 -4.058 9.385 1.00 0.50 H new ATOM 0 HG13 VAL A 59 7.684 -2.759 8.721 1.00 0.50 H new ATOM 0 HG21 VAL A 59 6.934 -0.676 10.869 1.00 0.45 H new ATOM 0 HG22 VAL A 59 6.980 -0.318 9.126 1.00 0.45 H new ATOM 0 HG23 VAL A 59 5.497 -0.007 10.060 1.00 0.45 H new ATOM 867 N LEU A 60 5.914 -0.467 6.774 1.00 0.39 N ATOM 868 CA LEU A 60 6.734 0.010 5.666 1.00 0.40 C ATOM 869 C LEU A 60 7.215 1.436 5.913 1.00 0.38 C ATOM 870 O LEU A 60 6.491 2.260 6.470 1.00 0.48 O ATOM 871 CB LEU A 60 5.943 -0.057 4.358 1.00 0.45 C ATOM 872 CG LEU A 60 5.589 -1.467 3.885 1.00 0.61 C ATOM 873 CD1 LEU A 60 4.767 -1.411 2.608 1.00 0.77 C ATOM 874 CD2 LEU A 60 6.851 -2.290 3.672 1.00 0.97 C ATOM 0 H LEU A 60 5.322 0.247 7.198 1.00 0.39 H new ATOM 0 HA LEU A 60 7.609 -0.636 5.590 1.00 0.40 H new ATOM 0 HB2 LEU A 60 5.021 0.511 4.480 1.00 0.45 H new ATOM 0 HB3 LEU A 60 6.520 0.437 3.577 1.00 0.45 H new ATOM 0 HG LEU A 60 4.990 -1.949 4.658 1.00 0.61 H new ATOM 0 HD11 LEU A 60 4.525 -2.424 2.287 1.00 0.77 H new ATOM 0 HD12 LEU A 60 3.846 -0.859 2.792 1.00 0.77 H new ATOM 0 HD13 LEU A 60 5.340 -0.910 1.828 1.00 0.77 H new ATOM 0 HD21 LEU A 60 6.580 -3.291 3.335 1.00 0.97 H new ATOM 0 HD22 LEU A 60 7.475 -1.810 2.918 1.00 0.97 H new ATOM 0 HD23 LEU A 60 7.403 -2.359 4.610 1.00 0.97 H new ATOM 885 N ARG A 61 8.445 1.717 5.494 1.00 0.51 N ATOM 886 CA ARG A 61 9.029 3.042 5.661 1.00 0.58 C ATOM 887 C ARG A 61 9.213 3.724 4.309 1.00 0.54 C ATOM 888 O ARG A 61 9.201 3.068 3.267 1.00 0.59 O ATOM 889 CB ARG A 61 10.376 2.941 6.383 1.00 0.69 C ATOM 890 CG ARG A 61 11.010 4.289 6.686 1.00 1.34 C ATOM 891 CD ARG A 61 12.367 4.133 7.350 1.00 1.51 C ATOM 892 NE ARG A 61 12.282 3.407 8.613 1.00 2.06 N ATOM 893 CZ ARG A 61 13.290 3.315 9.475 1.00 2.47 C ATOM 894 NH1 ARG A 61 14.446 3.909 9.211 1.00 2.45 N ATOM 895 NH2 ARG A 61 13.143 2.631 10.601 1.00 3.32 N ATOM 0 H ARG A 61 9.057 1.042 5.035 1.00 0.51 H new ATOM 0 HA ARG A 61 8.347 3.642 6.263 1.00 0.58 H new ATOM 0 HB2 ARG A 61 10.238 2.397 7.317 1.00 0.69 H new ATOM 0 HB3 ARG A 61 11.063 2.356 5.772 1.00 0.69 H new ATOM 0 HG2 ARG A 61 11.120 4.856 5.762 1.00 1.34 H new ATOM 0 HG3 ARG A 61 10.350 4.864 7.336 1.00 1.34 H new ATOM 0 HD2 ARG A 61 13.042 3.607 6.675 1.00 1.51 H new ATOM 0 HD3 ARG A 61 12.798 5.118 7.527 1.00 1.51 H new ATOM 0 HE ARG A 61 11.403 2.946 8.847 1.00 2.06 H new ATOM 0 HH11 ARG A 61 14.562 4.437 8.346 1.00 2.45 H new ATOM 0 HH12 ARG A 61 15.219 3.838 9.873 1.00 2.45 H new ATOM 0 HH21 ARG A 61 12.255 2.174 10.808 1.00 3.32 H new ATOM 0 HH22 ARG A 61 13.918 2.562 11.261 1.00 3.32 H new ATOM 906 N LYS A 62 9.387 5.043 4.330 1.00 0.69 N ATOM 907 CA LYS A 62 9.575 5.813 3.106 1.00 0.74 C ATOM 908 C LYS A 62 10.607 5.156 2.193 1.00 0.68 C ATOM 909 O LYS A 62 10.568 5.321 0.974 1.00 0.76 O ATOM 910 CB LYS A 62 10.016 7.241 3.438 1.00 0.92 C ATOM 911 CG LYS A 62 9.038 7.999 4.323 1.00 1.88 C ATOM 912 CD LYS A 62 7.683 8.160 3.652 1.00 2.95 C ATOM 913 CE LYS A 62 6.720 7.057 4.062 1.00 3.60 C ATOM 914 NZ LYS A 62 5.400 7.193 3.387 1.00 4.70 N ATOM 0 H LYS A 62 9.402 5.601 5.184 1.00 0.69 H new ATOM 0 HA LYS A 62 8.620 5.842 2.582 1.00 0.74 H new ATOM 0 HB2 LYS A 62 10.986 7.205 3.933 1.00 0.92 H new ATOM 0 HB3 LYS A 62 10.153 7.794 2.509 1.00 0.92 H new ATOM 0 HG2 LYS A 62 8.916 7.469 5.268 1.00 1.88 H new ATOM 0 HG3 LYS A 62 9.447 8.982 4.559 1.00 1.88 H new ATOM 0 HD2 LYS A 62 7.259 9.129 3.914 1.00 2.95 H new ATOM 0 HD3 LYS A 62 7.809 8.150 2.569 1.00 2.95 H new ATOM 0 HE2 LYS A 62 7.154 6.087 3.819 1.00 3.60 H new ATOM 0 HE3 LYS A 62 6.579 7.081 5.143 1.00 3.60 H new ATOM 0 HZ1 LYS A 62 4.717 6.543 3.826 1.00 4.70 H new ATOM 0 HZ2 LYS A 62 5.059 8.171 3.484 1.00 4.70 H new ATOM 0 HZ3 LYS A 62 5.500 6.960 2.378 1.00 4.70 H new ATOM 924 N LYS A 63 11.527 4.408 2.792 1.00 0.64 N ATOM 925 CA LYS A 63 12.569 3.725 2.036 1.00 0.71 C ATOM 926 C LYS A 63 12.030 2.449 1.396 1.00 0.63 C ATOM 927 O LYS A 63 12.497 2.027 0.338 1.00 0.73 O ATOM 928 CB LYS A 63 13.751 3.393 2.947 1.00 0.88 C ATOM 929 CG LYS A 63 13.425 2.355 4.008 1.00 0.88 C ATOM 930 CD LYS A 63 14.620 2.085 4.909 1.00 1.10 C ATOM 931 CE LYS A 63 14.335 0.957 5.886 1.00 1.67 C ATOM 932 NZ LYS A 63 14.093 -0.335 5.187 1.00 2.28 N ATOM 0 H LYS A 63 11.572 4.259 3.800 1.00 0.64 H new ATOM 0 HA LYS A 63 12.906 4.392 1.243 1.00 0.71 H new ATOM 0 HB2 LYS A 63 14.579 3.031 2.338 1.00 0.88 H new ATOM 0 HB3 LYS A 63 14.091 4.306 3.436 1.00 0.88 H new ATOM 0 HG2 LYS A 63 12.585 2.700 4.610 1.00 0.88 H new ATOM 0 HG3 LYS A 63 13.113 1.428 3.528 1.00 0.88 H new ATOM 0 HD2 LYS A 63 15.487 1.830 4.299 1.00 1.10 H new ATOM 0 HD3 LYS A 63 14.874 2.990 5.460 1.00 1.10 H new ATOM 0 HE2 LYS A 63 15.177 0.848 6.570 1.00 1.67 H new ATOM 0 HE3 LYS A 63 13.464 1.211 6.490 1.00 1.67 H new ATOM 0 HZ1 LYS A 63 14.476 -1.116 5.758 1.00 2.28 H new ATOM 0 HZ2 LYS A 63 13.071 -0.472 5.055 1.00 2.28 H new ATOM 0 HZ3 LYS A 63 14.563 -0.321 4.259 1.00 2.28 H new ATOM 942 N ASP A 64 11.044 1.837 2.048 1.00 0.54 N ATOM 943 CA ASP A 64 10.441 0.607 1.544 1.00 0.54 C ATOM 944 C ASP A 64 9.429 0.905 0.443 1.00 0.46 C ATOM 945 O ASP A 64 9.245 0.106 -0.475 1.00 0.56 O ATOM 946 CB ASP A 64 9.762 -0.154 2.682 1.00 0.56 C ATOM 947 CG ASP A 64 10.737 -0.560 3.770 1.00 1.38 C ATOM 948 OD1 ASP A 64 10.957 0.243 4.701 1.00 2.30 O ATOM 949 OD2 ASP A 64 11.279 -1.683 3.692 1.00 1.49 O ATOM 0 H ASP A 64 10.647 2.173 2.925 1.00 0.54 H new ATOM 0 HA ASP A 64 11.235 -0.010 1.124 1.00 0.54 H new ATOM 0 HB2 ASP A 64 8.978 0.468 3.114 1.00 0.56 H new ATOM 0 HB3 ASP A 64 9.278 -1.045 2.281 1.00 0.56 H new ATOM 953 N LEU A 65 8.773 2.055 0.545 1.00 0.39 N ATOM 954 CA LEU A 65 7.779 2.455 -0.445 1.00 0.41 C ATOM 955 C LEU A 65 8.444 3.071 -1.677 1.00 0.45 C ATOM 956 O LEU A 65 7.833 3.158 -2.742 1.00 0.52 O ATOM 957 CB LEU A 65 6.782 3.444 0.165 1.00 0.51 C ATOM 958 CG LEU A 65 5.877 2.868 1.257 1.00 0.49 C ATOM 959 CD1 LEU A 65 6.656 2.659 2.547 1.00 0.67 C ATOM 960 CD2 LEU A 65 4.682 3.779 1.492 1.00 0.70 C ATOM 0 H LEU A 65 8.911 2.726 1.301 1.00 0.39 H new ATOM 0 HA LEU A 65 7.242 1.560 -0.759 1.00 0.41 H new ATOM 0 HB2 LEU A 65 7.337 4.284 0.582 1.00 0.51 H new ATOM 0 HB3 LEU A 65 6.154 3.841 -0.633 1.00 0.51 H new ATOM 0 HG LEU A 65 5.509 1.898 0.922 1.00 0.49 H new ATOM 0 HD11 LEU A 65 5.994 2.249 3.310 1.00 0.67 H new ATOM 0 HD12 LEU A 65 7.477 1.965 2.368 1.00 0.67 H new ATOM 0 HD13 LEU A 65 7.056 3.613 2.889 1.00 0.67 H new ATOM 0 HD21 LEU A 65 4.049 3.355 2.271 1.00 0.70 H new ATOM 0 HD22 LEU A 65 5.031 4.764 1.804 1.00 0.70 H new ATOM 0 HD23 LEU A 65 4.109 3.872 0.570 1.00 0.70 H new ATOM 971 N ALA A 66 9.698 3.497 -1.527 1.00 0.46 N ATOM 972 CA ALA A 66 10.439 4.105 -2.627 1.00 0.52 C ATOM 973 C ALA A 66 10.698 3.103 -3.748 1.00 0.50 C ATOM 974 O ALA A 66 10.844 3.482 -4.910 1.00 0.66 O ATOM 975 CB ALA A 66 11.754 4.677 -2.117 1.00 0.60 C ATOM 0 H ALA A 66 10.220 3.431 -0.653 1.00 0.46 H new ATOM 0 HA ALA A 66 9.831 4.912 -3.037 1.00 0.52 H new ATOM 0 HB1 ALA A 66 12.300 5.129 -2.945 1.00 0.60 H new ATOM 0 HB2 ALA A 66 11.552 5.434 -1.360 1.00 0.60 H new ATOM 0 HB3 ALA A 66 12.353 3.878 -1.680 1.00 0.60 H new ATOM 981 N LEU A 67 10.756 1.823 -3.393 1.00 0.37 N ATOM 982 CA LEU A 67 11.000 0.767 -4.372 1.00 0.35 C ATOM 983 C LEU A 67 9.700 0.320 -5.034 1.00 0.31 C ATOM 984 O LEU A 67 9.561 0.378 -6.256 1.00 0.30 O ATOM 985 CB LEU A 67 11.681 -0.428 -3.703 1.00 0.38 C ATOM 986 CG LEU A 67 13.091 -0.157 -3.177 1.00 0.43 C ATOM 987 CD1 LEU A 67 13.636 -1.378 -2.451 1.00 0.48 C ATOM 988 CD2 LEU A 67 14.018 0.244 -4.315 1.00 0.47 C ATOM 0 H LEU A 67 10.638 1.491 -2.436 1.00 0.37 H new ATOM 0 HA LEU A 67 11.657 1.169 -5.143 1.00 0.35 H new ATOM 0 HB2 LEU A 67 11.059 -0.764 -2.874 1.00 0.38 H new ATOM 0 HB3 LEU A 67 11.728 -1.248 -4.419 1.00 0.38 H new ATOM 0 HG LEU A 67 13.039 0.669 -2.468 1.00 0.43 H new ATOM 0 HD11 LEU A 67 14.640 -1.165 -2.084 1.00 0.48 H new ATOM 0 HD12 LEU A 67 12.987 -1.621 -1.610 1.00 0.48 H new ATOM 0 HD13 LEU A 67 13.672 -2.224 -3.138 1.00 0.48 H new ATOM 0 HD21 LEU A 67 15.017 0.433 -3.921 1.00 0.47 H new ATOM 0 HD22 LEU A 67 14.063 -0.561 -5.048 1.00 0.47 H new ATOM 0 HD23 LEU A 67 13.639 1.148 -4.792 1.00 0.47 H new ATOM 999 N ILE A 68 8.751 -0.125 -4.217 1.00 0.31 N ATOM 1000 CA ILE A 68 7.461 -0.587 -4.720 1.00 0.30 C ATOM 1001 C ILE A 68 6.667 0.556 -5.344 1.00 0.30 C ATOM 1002 O ILE A 68 6.864 1.722 -5.002 1.00 0.37 O ATOM 1003 CB ILE A 68 6.622 -1.223 -3.597 1.00 0.34 C ATOM 1004 CG1 ILE A 68 6.313 -0.186 -2.516 1.00 0.38 C ATOM 1005 CG2 ILE A 68 7.356 -2.414 -3.000 1.00 0.38 C ATOM 1006 CD1 ILE A 68 5.495 -0.737 -1.370 1.00 0.43 C ATOM 0 H ILE A 68 8.850 -0.176 -3.203 1.00 0.31 H new ATOM 0 HA ILE A 68 7.670 -1.336 -5.483 1.00 0.30 H new ATOM 0 HB ILE A 68 5.680 -1.574 -4.019 1.00 0.34 H new ATOM 0 HG12 ILE A 68 7.250 0.211 -2.126 1.00 0.38 H new ATOM 0 HG13 ILE A 68 5.776 0.649 -2.967 1.00 0.38 H new ATOM 0 HG21 ILE A 68 6.751 -2.854 -2.207 1.00 0.38 H new ATOM 0 HG22 ILE A 68 7.534 -3.158 -3.776 1.00 0.38 H new ATOM 0 HG23 ILE A 68 8.310 -2.084 -2.588 1.00 0.38 H new ATOM 0 HD11 ILE A 68 5.313 0.052 -0.640 1.00 0.43 H new ATOM 0 HD12 ILE A 68 4.543 -1.108 -1.748 1.00 0.43 H new ATOM 0 HD13 ILE A 68 6.039 -1.553 -0.894 1.00 0.43 H new ATOM 1017 N GLU A 69 5.767 0.213 -6.263 1.00 0.29 N ATOM 1018 CA GLU A 69 4.941 1.212 -6.933 1.00 0.32 C ATOM 1019 C GLU A 69 3.517 1.181 -6.386 1.00 0.31 C ATOM 1020 O GLU A 69 3.017 0.128 -5.986 1.00 0.37 O ATOM 1021 CB GLU A 69 4.930 0.963 -8.442 1.00 0.34 C ATOM 1022 CG GLU A 69 4.310 2.096 -9.244 1.00 0.44 C ATOM 1023 CD GLU A 69 5.043 3.411 -9.060 1.00 1.30 C ATOM 1024 OE1 GLU A 69 4.681 4.169 -8.135 1.00 2.29 O ATOM 1025 OE2 GLU A 69 5.979 3.684 -9.841 1.00 1.26 O ATOM 0 H GLU A 69 5.592 -0.747 -6.560 1.00 0.29 H new ATOM 0 HA GLU A 69 5.366 2.197 -6.741 1.00 0.32 H new ATOM 0 HB2 GLU A 69 5.953 0.806 -8.783 1.00 0.34 H new ATOM 0 HB3 GLU A 69 4.382 0.043 -8.646 1.00 0.34 H new ATOM 0 HG2 GLU A 69 4.309 1.830 -10.301 1.00 0.44 H new ATOM 0 HG3 GLU A 69 3.269 2.220 -8.946 1.00 0.44 H new ATOM 1030 N LEU A 70 2.870 2.342 -6.363 1.00 0.32 N ATOM 1031 CA LEU A 70 1.504 2.441 -5.859 1.00 0.33 C ATOM 1032 C LEU A 70 0.563 2.991 -6.927 1.00 0.33 C ATOM 1033 O LEU A 70 0.983 3.719 -7.826 1.00 0.45 O ATOM 1034 CB LEU A 70 1.456 3.334 -4.617 1.00 0.38 C ATOM 1035 CG LEU A 70 2.214 2.801 -3.398 1.00 0.95 C ATOM 1036 CD1 LEU A 70 1.908 1.327 -3.181 1.00 1.25 C ATOM 1037 CD2 LEU A 70 3.712 3.024 -3.557 1.00 1.85 C ATOM 0 H LEU A 70 3.267 3.224 -6.686 1.00 0.32 H new ATOM 0 HA LEU A 70 1.174 1.437 -5.591 1.00 0.33 H new ATOM 0 HB2 LEU A 70 1.861 4.312 -4.877 1.00 0.38 H new ATOM 0 HB3 LEU A 70 0.413 3.485 -4.338 1.00 0.38 H new ATOM 0 HG LEU A 70 1.880 3.352 -2.519 1.00 0.95 H new ATOM 0 HD11 LEU A 70 2.456 0.966 -2.310 1.00 1.25 H new ATOM 0 HD12 LEU A 70 0.838 1.198 -3.016 1.00 1.25 H new ATOM 0 HD13 LEU A 70 2.210 0.759 -4.061 1.00 1.25 H new ATOM 0 HD21 LEU A 70 4.232 2.638 -2.680 1.00 1.85 H new ATOM 0 HD22 LEU A 70 4.065 2.503 -4.447 1.00 1.85 H new ATOM 0 HD23 LEU A 70 3.912 4.091 -3.658 1.00 1.85 H new ATOM 1048 N GLU A 71 -0.714 2.637 -6.819 1.00 0.35 N ATOM 1049 CA GLU A 71 -1.719 3.100 -7.769 1.00 0.38 C ATOM 1050 C GLU A 71 -2.947 3.635 -7.040 1.00 0.37 C ATOM 1051 O GLU A 71 -3.306 3.146 -5.967 1.00 0.52 O ATOM 1052 CB GLU A 71 -2.125 1.966 -8.711 1.00 0.47 C ATOM 1053 CG GLU A 71 -3.144 2.381 -9.759 1.00 0.54 C ATOM 1054 CD GLU A 71 -3.516 1.248 -10.694 1.00 1.31 C ATOM 1055 OE1 GLU A 71 -2.800 1.046 -11.698 1.00 1.26 O ATOM 1056 OE2 GLU A 71 -4.526 0.563 -10.426 1.00 2.24 O ATOM 0 H GLU A 71 -1.077 2.031 -6.083 1.00 0.35 H new ATOM 0 HA GLU A 71 -1.283 3.909 -8.355 1.00 0.38 H new ATOM 0 HB2 GLU A 71 -1.235 1.585 -9.212 1.00 0.47 H new ATOM 0 HB3 GLU A 71 -2.535 1.145 -8.122 1.00 0.47 H new ATOM 0 HG2 GLU A 71 -4.043 2.746 -9.262 1.00 0.54 H new ATOM 0 HG3 GLU A 71 -2.743 3.210 -10.341 1.00 0.54 H new ATOM 1061 N ALA A 72 -3.588 4.639 -7.628 1.00 0.45 N ATOM 1062 CA ALA A 72 -4.776 5.241 -7.032 1.00 0.52 C ATOM 1063 C ALA A 72 -5.896 4.218 -6.883 1.00 0.44 C ATOM 1064 O ALA A 72 -5.842 3.134 -7.464 1.00 0.53 O ATOM 1065 CB ALA A 72 -5.247 6.420 -7.871 1.00 0.76 C ATOM 0 H ALA A 72 -3.306 5.053 -8.516 1.00 0.45 H new ATOM 0 HA ALA A 72 -4.510 5.598 -6.037 1.00 0.52 H new ATOM 0 HB1 ALA A 72 -6.134 6.860 -7.415 1.00 0.76 H new ATOM 0 HB2 ALA A 72 -4.456 7.169 -7.923 1.00 0.76 H new ATOM 0 HB3 ALA A 72 -5.488 6.077 -8.877 1.00 0.76 H new ATOM 1071 N VAL A 73 -6.910 4.570 -6.098 1.00 0.58 N ATOM 1072 CA VAL A 73 -8.049 3.687 -5.870 1.00 0.64 C ATOM 1073 C VAL A 73 -9.259 4.134 -6.683 1.00 0.83 C ATOM 1074 O VAL A 73 -9.314 5.268 -7.155 1.00 0.99 O ATOM 1075 CB VAL A 73 -8.434 3.638 -4.380 1.00 0.78 C ATOM 1076 CG1 VAL A 73 -7.302 3.049 -3.552 1.00 1.01 C ATOM 1077 CG2 VAL A 73 -8.808 5.026 -3.878 1.00 1.16 C ATOM 0 H VAL A 73 -6.966 5.463 -5.608 1.00 0.58 H new ATOM 0 HA VAL A 73 -7.746 2.690 -6.190 1.00 0.64 H new ATOM 0 HB VAL A 73 -9.305 2.991 -4.271 1.00 0.78 H new ATOM 0 HG11 VAL A 73 -7.594 3.023 -2.502 1.00 1.01 H new ATOM 0 HG12 VAL A 73 -7.090 2.036 -3.894 1.00 1.01 H new ATOM 0 HG13 VAL A 73 -6.410 3.665 -3.665 1.00 1.01 H new ATOM 0 HG21 VAL A 73 -9.077 4.971 -2.823 1.00 1.16 H new ATOM 0 HG22 VAL A 73 -7.959 5.699 -4.001 1.00 1.16 H new ATOM 0 HG23 VAL A 73 -9.656 5.403 -4.450 1.00 1.16 H new ATOM 1087 N ALA A 74 -10.225 3.236 -6.842 1.00 0.99 N ATOM 1088 CA ALA A 74 -11.433 3.544 -7.597 1.00 1.25 C ATOM 1089 C ALA A 74 -12.290 4.573 -6.867 1.00 1.66 C ATOM 1090 O ALA A 74 -12.603 4.412 -5.688 1.00 2.28 O ATOM 1091 CB ALA A 74 -12.234 2.275 -7.856 1.00 1.57 C ATOM 0 H ALA A 74 -10.195 2.291 -6.459 1.00 0.99 H new ATOM 0 HA ALA A 74 -11.133 3.972 -8.554 1.00 1.25 H new ATOM 0 HB1 ALA A 74 -13.133 2.521 -8.421 1.00 1.57 H new ATOM 0 HB2 ALA A 74 -11.628 1.572 -8.427 1.00 1.57 H new ATOM 0 HB3 ALA A 74 -12.515 1.822 -6.905 1.00 1.57 H new ATOM 1097 N GLN A 75 -12.664 5.633 -7.577 1.00 1.95 N ATOM 1098 CA GLN A 75 -13.483 6.692 -6.998 1.00 2.53 C ATOM 1099 C GLN A 75 -14.812 6.137 -6.493 1.00 2.88 C ATOM 1100 O GLN A 75 -15.565 5.518 -7.248 1.00 3.14 O ATOM 1101 CB GLN A 75 -13.734 7.792 -8.032 1.00 3.27 C ATOM 1102 CG GLN A 75 -14.593 8.931 -7.517 1.00 3.83 C ATOM 1103 CD GLN A 75 -14.608 10.121 -8.457 1.00 4.50 C ATOM 1104 OE1 GLN A 75 -15.440 10.201 -9.361 1.00 4.86 O ATOM 1105 NE2 GLN A 75 -13.686 11.053 -8.247 1.00 5.13 N ATOM 0 H GLN A 75 -12.413 5.781 -8.554 1.00 1.95 H new ATOM 0 HA GLN A 75 -12.943 7.115 -6.151 1.00 2.53 H new ATOM 0 HB2 GLN A 75 -12.776 8.193 -8.363 1.00 3.27 H new ATOM 0 HB3 GLN A 75 -14.215 7.353 -8.906 1.00 3.27 H new ATOM 0 HG2 GLN A 75 -15.613 8.575 -7.371 1.00 3.83 H new ATOM 0 HG3 GLN A 75 -14.223 9.248 -6.542 1.00 3.83 H new ATOM 0 HE21 GLN A 75 -13.016 10.945 -7.485 1.00 5.13 H new ATOM 0 HE22 GLN A 75 -13.648 11.877 -8.847 1.00 5.13 H new TER 1112 GLN A 75