USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 279 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 22 ASN : amide:sc= -0.74 K(o=1.6,f=0.9) USER MOD Set 1.2: A 25 THR OG1 : rot -72:sc= 1.52 USER MOD Set 1.3: A 27 THR OG1 : rot 102:sc= 0.85 USER MOD Set 2.1: A 15 ASN : amide:sc= -1.15 K(o=-1.7,f=-10!) USER MOD Set 2.2: A 17 LYS NZ :NH3+ 140:sc= -0.556 (180deg=0.0548) USER MOD Single : A 1 SER N :NH3+ -155:sc= 0.128 (180deg=0) USER MOD Single : A 1 SER OG : rot 53:sc= 0.13 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -65:sc= -0.402 USER MOD Single : A 14 HIS : no HD1:sc= -0.0236 X(o=-0.024,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.018 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -1.89 K(o=-1.9,f=-3.6!) USER MOD Single : A 24 ASN : amide:sc= -1.93! X(o=-1.9!,f=-1.5) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 40:sc= 0.0053 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0157 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0.0431 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.577 5.094 -8.038 1.00 5.36 N ATOM 2 CA SER A 1 4.725 5.984 -8.347 1.00 4.79 C ATOM 3 C SER A 1 4.761 7.185 -7.407 1.00 4.03 C ATOM 4 O SER A 1 4.237 8.253 -7.726 1.00 4.41 O ATOM 5 CB SER A 1 4.601 6.454 -9.798 1.00 5.41 C ATOM 6 OG SER A 1 3.272 6.852 -10.092 1.00 5.97 O ATOM 0 H1 SER A 1 3.790 4.128 -8.361 1.00 5.36 H new ATOM 0 H2 SER A 1 3.409 5.087 -7.012 1.00 5.36 H new ATOM 0 H3 SER A 1 2.727 5.442 -8.525 1.00 5.36 H new ATOM 0 HA SER A 1 5.654 5.430 -8.208 1.00 4.79 H new ATOM 0 HB2 SER A 1 5.281 7.288 -9.973 1.00 5.41 H new ATOM 0 HB3 SER A 1 4.901 5.651 -10.471 1.00 5.41 H new ATOM 0 HG SER A 1 2.974 7.510 -9.430 1.00 5.97 H new ATOM 14 N MET A 2 5.382 7.002 -6.246 1.00 3.36 N ATOM 15 CA MET A 2 5.487 8.068 -5.257 1.00 2.96 C ATOM 16 C MET A 2 6.777 7.942 -4.454 1.00 1.79 C ATOM 17 O MET A 2 7.643 8.815 -4.510 1.00 1.91 O ATOM 18 CB MET A 2 4.282 8.041 -4.316 1.00 3.67 C ATOM 19 CG MET A 2 4.007 9.374 -3.640 1.00 4.65 C ATOM 20 SD MET A 2 2.363 9.455 -2.902 1.00 5.71 S ATOM 21 CE MET A 2 2.271 11.191 -2.472 1.00 6.63 C ATOM 0 H MET A 2 5.820 6.124 -5.967 1.00 3.36 H new ATOM 0 HA MET A 2 5.503 9.020 -5.788 1.00 2.96 H new ATOM 0 HB2 MET A 2 3.399 7.740 -4.879 1.00 3.67 H new ATOM 0 HB3 MET A 2 4.446 7.282 -3.551 1.00 3.67 H new ATOM 0 HG2 MET A 2 4.756 9.546 -2.867 1.00 4.65 H new ATOM 0 HG3 MET A 2 4.113 10.176 -4.371 1.00 4.65 H new ATOM 0 HE1 MET A 2 1.309 11.399 -2.004 1.00 6.63 H new ATOM 0 HE2 MET A 2 3.074 11.437 -1.777 1.00 6.63 H new ATOM 0 HE3 MET A 2 2.374 11.795 -3.373 1.00 6.63 H new ATOM 31 N GLY A 3 6.897 6.849 -3.705 1.00 1.28 N ATOM 32 CA GLY A 3 8.084 6.628 -2.901 1.00 0.21 C ATOM 33 C GLY A 3 8.029 5.326 -2.123 1.00 0.18 C ATOM 34 O GLY A 3 8.999 4.952 -1.464 1.00 0.21 O ATOM 0 H GLY A 3 6.193 6.114 -3.641 1.00 1.28 H new ATOM 0 HA2 GLY A 3 8.961 6.623 -3.548 1.00 0.21 H new ATOM 0 HA3 GLY A 3 8.206 7.458 -2.205 1.00 0.21 H new ATOM 38 N LEU A 4 6.891 4.640 -2.196 1.00 0.16 N ATOM 39 CA LEU A 4 6.713 3.371 -1.500 1.00 0.14 C ATOM 40 C LEU A 4 7.784 2.366 -1.919 1.00 0.14 C ATOM 41 O LEU A 4 8.316 2.449 -3.026 1.00 0.17 O ATOM 42 CB LEU A 4 5.331 2.793 -1.805 1.00 0.17 C ATOM 43 CG LEU A 4 4.211 3.819 -1.979 1.00 0.19 C ATOM 44 CD1 LEU A 4 3.233 3.350 -3.045 1.00 0.28 C ATOM 45 CD2 LEU A 4 3.494 4.055 -0.660 1.00 0.23 C ATOM 0 H LEU A 4 6.078 4.943 -2.732 1.00 0.16 H new ATOM 0 HA LEU A 4 6.804 3.558 -0.430 1.00 0.14 H new ATOM 0 HB2 LEU A 4 5.399 2.197 -2.715 1.00 0.17 H new ATOM 0 HB3 LEU A 4 5.055 2.113 -0.999 1.00 0.17 H new ATOM 0 HG LEU A 4 4.649 4.764 -2.301 1.00 0.19 H new ATOM 0 HD11 LEU A 4 2.439 4.088 -3.161 1.00 0.28 H new ATOM 0 HD12 LEU A 4 3.758 3.230 -3.993 1.00 0.28 H new ATOM 0 HD13 LEU A 4 2.800 2.395 -2.747 1.00 0.28 H new ATOM 0 HD21 LEU A 4 2.700 4.788 -0.803 1.00 0.23 H new ATOM 0 HD22 LEU A 4 3.063 3.118 -0.307 1.00 0.23 H new ATOM 0 HD23 LEU A 4 4.204 4.428 0.078 1.00 0.23 H new ATOM 57 N PRO A 5 8.097 1.384 -1.047 1.00 0.15 N ATOM 58 CA PRO A 5 9.096 0.351 -1.346 1.00 0.19 C ATOM 59 C PRO A 5 8.883 -0.279 -2.725 1.00 0.18 C ATOM 60 O PRO A 5 7.818 -0.132 -3.324 1.00 0.16 O ATOM 61 CB PRO A 5 8.871 -0.681 -0.240 1.00 0.22 C ATOM 62 CG PRO A 5 8.337 0.107 0.904 1.00 0.21 C ATOM 63 CD PRO A 5 7.510 1.209 0.299 1.00 0.16 C ATOM 0 HA PRO A 5 10.109 0.752 -1.373 1.00 0.19 H new ATOM 0 HB2 PRO A 5 8.167 -1.452 -0.554 1.00 0.22 H new ATOM 0 HB3 PRO A 5 9.799 -1.187 0.026 1.00 0.22 H new ATOM 0 HG2 PRO A 5 7.733 -0.519 1.560 1.00 0.21 H new ATOM 0 HG3 PRO A 5 9.147 0.514 1.509 1.00 0.21 H new ATOM 0 HD2 PRO A 5 6.456 0.936 0.245 1.00 0.16 H new ATOM 0 HD3 PRO A 5 7.572 2.125 0.886 1.00 0.16 H new ATOM 71 N PRO A 6 9.895 -1.000 -3.250 1.00 0.24 N ATOM 72 CA PRO A 6 9.812 -1.632 -4.576 1.00 0.27 C ATOM 73 C PRO A 6 8.722 -2.699 -4.664 1.00 0.25 C ATOM 74 O PRO A 6 8.569 -3.354 -5.696 1.00 0.41 O ATOM 75 CB PRO A 6 11.195 -2.265 -4.767 1.00 0.38 C ATOM 76 CG PRO A 6 11.762 -2.384 -3.395 1.00 0.38 C ATOM 77 CD PRO A 6 11.209 -1.225 -2.619 1.00 0.29 C ATOM 0 HA PRO A 6 9.550 -0.904 -5.344 1.00 0.27 H new ATOM 0 HB2 PRO A 6 11.119 -3.240 -5.248 1.00 0.38 H new ATOM 0 HB3 PRO A 6 11.828 -1.645 -5.402 1.00 0.38 H new ATOM 0 HG2 PRO A 6 11.479 -3.332 -2.936 1.00 0.38 H new ATOM 0 HG3 PRO A 6 12.851 -2.354 -3.419 1.00 0.38 H new ATOM 0 HD2 PRO A 6 11.113 -1.458 -1.559 1.00 0.29 H new ATOM 0 HD3 PRO A 6 11.849 -0.346 -2.695 1.00 0.29 H new ATOM 85 N GLY A 7 7.957 -2.867 -3.587 1.00 0.31 N ATOM 86 CA GLY A 7 6.894 -3.855 -3.580 1.00 0.29 C ATOM 87 C GLY A 7 5.568 -3.290 -3.106 1.00 0.44 C ATOM 88 O GLY A 7 4.538 -3.957 -3.196 1.00 1.03 O ATOM 0 H GLY A 7 8.055 -2.337 -2.721 1.00 0.31 H new ATOM 0 HA2 GLY A 7 6.773 -4.259 -4.585 1.00 0.29 H new ATOM 0 HA3 GLY A 7 7.181 -4.686 -2.935 1.00 0.29 H new ATOM 92 N TRP A 8 5.590 -2.059 -2.603 1.00 0.14 N ATOM 93 CA TRP A 8 4.381 -1.416 -2.105 1.00 0.09 C ATOM 94 C TRP A 8 3.794 -0.464 -3.142 1.00 0.10 C ATOM 95 O TRP A 8 4.444 0.495 -3.558 1.00 0.18 O ATOM 96 CB TRP A 8 4.682 -0.654 -0.809 1.00 0.13 C ATOM 97 CG TRP A 8 4.698 -1.530 0.404 1.00 0.11 C ATOM 98 CD1 TRP A 8 5.797 -2.037 1.031 1.00 0.11 C ATOM 99 CD2 TRP A 8 3.563 -1.998 1.141 1.00 0.13 C ATOM 100 NE1 TRP A 8 5.420 -2.785 2.114 1.00 0.11 N ATOM 101 CE2 TRP A 8 4.053 -2.772 2.210 1.00 0.11 C ATOM 102 CE3 TRP A 8 2.182 -1.822 1.013 1.00 0.17 C ATOM 103 CZ2 TRP A 8 3.208 -3.389 3.129 1.00 0.13 C ATOM 104 CZ3 TRP A 8 1.345 -2.430 1.930 1.00 0.19 C ATOM 105 CH2 TRP A 8 1.861 -3.205 2.977 1.00 0.16 C ATOM 0 H TRP A 8 6.432 -1.488 -2.530 1.00 0.14 H new ATOM 0 HA TRP A 8 3.646 -2.195 -1.903 1.00 0.09 H new ATOM 0 HB2 TRP A 8 5.648 -0.159 -0.903 1.00 0.13 H new ATOM 0 HB3 TRP A 8 3.935 0.128 -0.674 1.00 0.13 H new ATOM 0 HD1 TRP A 8 6.818 -1.872 0.719 1.00 0.11 H new ATOM 0 HE1 TRP A 8 6.054 -3.273 2.747 1.00 0.11 H new ATOM 0 HE3 TRP A 8 1.776 -1.222 0.212 1.00 0.17 H new ATOM 0 HZ2 TRP A 8 3.602 -3.992 3.934 1.00 0.13 H new ATOM 0 HZ3 TRP A 8 0.276 -2.306 1.838 1.00 0.19 H new ATOM 0 HH2 TRP A 8 1.182 -3.666 3.678 1.00 0.16 H new ATOM 116 N ASP A 9 2.560 -0.737 -3.552 1.00 0.15 N ATOM 117 CA ASP A 9 1.866 0.111 -4.514 1.00 0.16 C ATOM 118 C ASP A 9 0.611 0.700 -3.881 1.00 0.13 C ATOM 119 O ASP A 9 0.068 0.134 -2.935 1.00 0.19 O ATOM 120 CB ASP A 9 1.501 -0.687 -5.769 1.00 0.18 C ATOM 121 CG ASP A 9 0.291 -1.577 -5.561 1.00 1.44 C ATOM 122 OD1 ASP A 9 0.206 -2.224 -4.496 1.00 2.10 O ATOM 123 OD2 ASP A 9 -0.570 -1.629 -6.464 1.00 1.90 O ATOM 0 H ASP A 9 2.019 -1.540 -3.232 1.00 0.15 H new ATOM 0 HA ASP A 9 2.531 0.924 -4.804 1.00 0.16 H new ATOM 0 HB2 ASP A 9 1.304 0.003 -6.589 1.00 0.18 H new ATOM 0 HB3 ASP A 9 2.352 -1.300 -6.066 1.00 0.18 H new ATOM 128 N GLU A 10 0.162 1.842 -4.388 1.00 0.16 N ATOM 129 CA GLU A 10 -1.009 2.506 -3.827 1.00 0.14 C ATOM 130 C GLU A 10 -2.202 2.450 -4.777 1.00 0.13 C ATOM 131 O GLU A 10 -2.047 2.528 -5.996 1.00 0.19 O ATOM 132 CB GLU A 10 -0.675 3.958 -3.474 1.00 0.21 C ATOM 133 CG GLU A 10 -0.897 4.945 -4.611 1.00 0.63 C ATOM 134 CD GLU A 10 -0.202 6.272 -4.378 1.00 1.07 C ATOM 135 OE1 GLU A 10 -0.240 6.768 -3.232 1.00 1.53 O ATOM 136 OE2 GLU A 10 0.382 6.813 -5.339 1.00 1.87 O ATOM 0 H GLU A 10 0.587 2.325 -5.180 1.00 0.16 H new ATOM 0 HA GLU A 10 -1.289 1.972 -2.919 1.00 0.14 H new ATOM 0 HB2 GLU A 10 -1.282 4.261 -2.621 1.00 0.21 H new ATOM 0 HB3 GLU A 10 0.367 4.013 -3.159 1.00 0.21 H new ATOM 0 HG2 GLU A 10 -0.535 4.508 -5.542 1.00 0.63 H new ATOM 0 HG3 GLU A 10 -1.966 5.116 -4.734 1.00 0.63 H new ATOM 143 N TYR A 11 -3.393 2.333 -4.197 1.00 0.15 N ATOM 144 CA TYR A 11 -4.631 2.286 -4.967 1.00 0.23 C ATOM 145 C TYR A 11 -5.836 2.422 -4.044 1.00 0.22 C ATOM 146 O TYR A 11 -5.795 1.996 -2.892 1.00 0.22 O ATOM 147 CB TYR A 11 -4.727 0.977 -5.752 1.00 0.32 C ATOM 148 CG TYR A 11 -4.522 1.140 -7.241 1.00 0.46 C ATOM 149 CD1 TYR A 11 -5.427 1.861 -8.011 1.00 0.61 C ATOM 150 CD2 TYR A 11 -3.429 0.568 -7.879 1.00 0.53 C ATOM 151 CE1 TYR A 11 -5.244 2.010 -9.373 1.00 0.77 C ATOM 152 CE2 TYR A 11 -3.239 0.713 -9.240 1.00 0.69 C ATOM 153 CZ TYR A 11 -4.150 1.434 -9.982 1.00 0.79 C ATOM 154 OH TYR A 11 -3.965 1.581 -11.338 1.00 0.97 O ATOM 0 H TYR A 11 -3.527 2.269 -3.188 1.00 0.15 H new ATOM 0 HA TYR A 11 -4.626 3.119 -5.670 1.00 0.23 H new ATOM 0 HB2 TYR A 11 -3.984 0.278 -5.367 1.00 0.32 H new ATOM 0 HB3 TYR A 11 -5.706 0.530 -5.576 1.00 0.32 H new ATOM 0 HD1 TYR A 11 -6.287 2.312 -7.538 1.00 0.61 H new ATOM 0 HD2 TYR A 11 -2.715 -0.000 -7.301 1.00 0.53 H new ATOM 0 HE1 TYR A 11 -5.955 2.575 -9.957 1.00 0.77 H new ATOM 0 HE2 TYR A 11 -2.382 0.264 -9.720 1.00 0.69 H new ATOM 0 HH TYR A 11 -3.146 1.115 -11.609 1.00 0.97 H new ATOM 164 N LYS A 12 -6.908 3.019 -4.555 1.00 0.25 N ATOM 165 CA LYS A 12 -8.122 3.201 -3.767 1.00 0.28 C ATOM 166 C LYS A 12 -9.099 2.057 -4.005 1.00 0.35 C ATOM 167 O LYS A 12 -9.443 1.747 -5.146 1.00 0.43 O ATOM 168 CB LYS A 12 -8.791 4.534 -4.104 1.00 0.35 C ATOM 169 CG LYS A 12 -8.348 5.682 -3.214 1.00 0.42 C ATOM 170 CD LYS A 12 -9.067 6.973 -3.572 1.00 0.43 C ATOM 171 CE LYS A 12 -8.431 7.653 -4.772 1.00 0.48 C ATOM 172 NZ LYS A 12 -8.778 9.099 -4.839 1.00 1.44 N ATOM 0 H LYS A 12 -6.961 3.383 -5.506 1.00 0.25 H new ATOM 0 HA LYS A 12 -7.839 3.206 -2.714 1.00 0.28 H new ATOM 0 HB2 LYS A 12 -8.575 4.787 -5.142 1.00 0.35 H new ATOM 0 HB3 LYS A 12 -9.872 4.419 -4.022 1.00 0.35 H new ATOM 0 HG2 LYS A 12 -8.544 5.432 -2.171 1.00 0.42 H new ATOM 0 HG3 LYS A 12 -7.272 5.825 -3.311 1.00 0.42 H new ATOM 0 HD2 LYS A 12 -10.114 6.759 -3.787 1.00 0.43 H new ATOM 0 HD3 LYS A 12 -9.048 7.650 -2.718 1.00 0.43 H new ATOM 0 HE2 LYS A 12 -7.348 7.542 -4.721 1.00 0.48 H new ATOM 0 HE3 LYS A 12 -8.759 7.158 -5.686 1.00 0.48 H new ATOM 0 HZ1 LYS A 12 -8.325 9.527 -5.672 1.00 1.44 H new ATOM 0 HZ2 LYS A 12 -9.810 9.205 -4.914 1.00 1.44 H new ATOM 0 HZ3 LYS A 12 -8.442 9.577 -3.978 1.00 1.44 H new ATOM 186 N THR A 13 -9.544 1.433 -2.919 1.00 0.34 N ATOM 187 CA THR A 13 -10.472 0.311 -3.010 1.00 0.43 C ATOM 188 C THR A 13 -11.895 0.788 -3.295 1.00 0.51 C ATOM 189 O THR A 13 -12.104 1.927 -3.715 1.00 0.83 O ATOM 190 CB THR A 13 -10.464 -0.526 -1.718 1.00 0.42 C ATOM 191 OG1 THR A 13 -9.296 -0.220 -0.946 1.00 0.73 O ATOM 192 CG2 THR A 13 -10.489 -2.012 -2.038 1.00 0.65 C ATOM 0 H THR A 13 -9.278 1.685 -1.967 1.00 0.34 H new ATOM 0 HA THR A 13 -10.136 -0.312 -3.839 1.00 0.43 H new ATOM 0 HB THR A 13 -11.356 -0.278 -1.143 1.00 0.42 H new ATOM 0 HG1 THR A 13 -8.496 -0.501 -1.437 1.00 0.73 H new ATOM 0 HG21 THR A 13 -10.483 -2.584 -1.110 1.00 0.65 H new ATOM 0 HG22 THR A 13 -11.391 -2.247 -2.603 1.00 0.65 H new ATOM 0 HG23 THR A 13 -9.611 -2.271 -2.630 1.00 0.65 H new ATOM 200 N HIS A 14 -12.868 -0.097 -3.080 1.00 0.48 N ATOM 201 CA HIS A 14 -14.270 0.221 -3.330 1.00 0.51 C ATOM 202 C HIS A 14 -14.692 1.489 -2.593 1.00 0.53 C ATOM 203 O HIS A 14 -15.134 2.458 -3.212 1.00 0.63 O ATOM 204 CB HIS A 14 -15.163 -0.949 -2.906 1.00 0.58 C ATOM 205 CG HIS A 14 -14.911 -2.204 -3.684 1.00 0.72 C ATOM 206 ND1 HIS A 14 -15.607 -2.533 -4.829 1.00 1.22 N ATOM 207 CD2 HIS A 14 -14.032 -3.214 -3.477 1.00 1.56 C ATOM 208 CE1 HIS A 14 -15.168 -3.691 -5.292 1.00 1.54 C ATOM 209 NE2 HIS A 14 -14.214 -4.123 -4.490 1.00 1.84 N ATOM 0 H HIS A 14 -12.708 -1.042 -2.732 1.00 0.48 H new ATOM 0 HA HIS A 14 -14.386 0.394 -4.400 1.00 0.51 H new ATOM 0 HB2 HIS A 14 -15.006 -1.150 -1.846 1.00 0.58 H new ATOM 0 HB3 HIS A 14 -16.207 -0.661 -3.025 1.00 0.58 H new ATOM 0 HD2 HIS A 14 -13.321 -3.290 -2.667 1.00 1.56 H new ATOM 0 HE1 HIS A 14 -15.529 -4.197 -6.176 1.00 1.54 H new ATOM 0 HE2 HIS A 14 -13.694 -4.993 -4.604 1.00 1.84 H new ATOM 218 N ASN A 15 -14.548 1.479 -1.270 1.00 0.55 N ATOM 219 CA ASN A 15 -14.907 2.635 -0.456 1.00 0.63 C ATOM 220 C ASN A 15 -14.080 3.852 -0.852 1.00 0.59 C ATOM 221 O ASN A 15 -14.440 4.990 -0.547 1.00 0.86 O ATOM 222 CB ASN A 15 -14.701 2.324 1.028 1.00 0.73 C ATOM 223 CG ASN A 15 -13.449 1.509 1.282 1.00 1.18 C ATOM 224 OD1 ASN A 15 -12.438 1.671 0.597 1.00 2.09 O ATOM 225 ND2 ASN A 15 -13.511 0.623 2.269 1.00 1.59 N ATOM 0 H ASN A 15 -14.186 0.685 -0.741 1.00 0.55 H new ATOM 0 HA ASN A 15 -15.959 2.860 -0.629 1.00 0.63 H new ATOM 0 HB2 ASN A 15 -14.642 3.258 1.587 1.00 0.73 H new ATOM 0 HB3 ASN A 15 -15.567 1.781 1.406 1.00 0.73 H new ATOM 0 HD21 ASN A 15 -12.700 0.043 2.485 1.00 1.59 H new ATOM 0 HD22 ASN A 15 -14.369 0.522 2.811 1.00 1.59 H new ATOM 232 N GLY A 16 -12.969 3.601 -1.538 1.00 0.35 N ATOM 233 CA GLY A 16 -12.104 4.678 -1.979 1.00 0.31 C ATOM 234 C GLY A 16 -10.965 4.941 -1.020 1.00 0.25 C ATOM 235 O GLY A 16 -10.392 6.031 -1.018 1.00 0.27 O ATOM 0 H GLY A 16 -12.652 2.667 -1.797 1.00 0.35 H new ATOM 0 HA2 GLY A 16 -11.698 4.434 -2.961 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -12.693 5.588 -2.095 1.00 0.31 H new ATOM 239 N LYS A 17 -10.634 3.952 -0.195 1.00 0.22 N ATOM 240 CA LYS A 17 -9.519 4.090 0.726 1.00 0.19 C ATOM 241 C LYS A 17 -8.216 3.849 -0.023 1.00 0.17 C ATOM 242 O LYS A 17 -8.074 2.843 -0.723 1.00 0.19 O ATOM 243 CB LYS A 17 -9.656 3.125 1.916 1.00 0.21 C ATOM 244 CG LYS A 17 -9.252 1.687 1.620 1.00 0.26 C ATOM 245 CD LYS A 17 -9.949 0.714 2.558 1.00 0.54 C ATOM 246 CE LYS A 17 -10.364 -0.562 1.843 1.00 0.72 C ATOM 247 NZ LYS A 17 -11.073 -1.503 2.753 1.00 0.95 N ATOM 0 H LYS A 17 -11.119 3.056 -0.148 1.00 0.22 H new ATOM 0 HA LYS A 17 -9.518 5.102 1.131 1.00 0.19 H new ATOM 0 HB2 LYS A 17 -9.047 3.497 2.740 1.00 0.21 H new ATOM 0 HB3 LYS A 17 -10.692 3.134 2.256 1.00 0.21 H new ATOM 0 HG2 LYS A 17 -9.501 1.442 0.588 1.00 0.26 H new ATOM 0 HG3 LYS A 17 -8.172 1.582 1.721 1.00 0.26 H new ATOM 0 HD2 LYS A 17 -9.283 0.467 3.385 1.00 0.54 H new ATOM 0 HD3 LYS A 17 -10.829 1.192 2.989 1.00 0.54 H new ATOM 0 HE2 LYS A 17 -11.012 -0.313 1.002 1.00 0.72 H new ATOM 0 HE3 LYS A 17 -9.481 -1.051 1.431 1.00 0.72 H new ATOM 0 HZ1 LYS A 17 -11.866 -1.945 2.246 1.00 0.95 H new ATOM 0 HZ2 LYS A 17 -10.413 -2.240 3.074 1.00 0.95 H new ATOM 0 HZ3 LYS A 17 -11.437 -0.982 3.576 1.00 0.95 H new ATOM 261 N THR A 18 -7.307 4.815 0.050 1.00 0.18 N ATOM 262 CA THR A 18 -6.023 4.695 -0.625 1.00 0.20 C ATOM 263 C THR A 18 -5.199 3.592 0.022 1.00 0.16 C ATOM 264 O THR A 18 -4.311 3.856 0.834 1.00 0.23 O ATOM 265 CB THR A 18 -5.232 6.016 -0.588 1.00 0.27 C ATOM 266 OG1 THR A 18 -6.134 7.127 -0.525 1.00 0.34 O ATOM 267 CG2 THR A 18 -4.344 6.145 -1.815 1.00 0.31 C ATOM 0 H THR A 18 -7.436 5.685 0.567 1.00 0.18 H new ATOM 0 HA THR A 18 -6.221 4.449 -1.668 1.00 0.20 H new ATOM 0 HB THR A 18 -4.601 6.013 0.301 1.00 0.27 H new ATOM 0 HG1 THR A 18 -5.623 7.963 -0.500 1.00 0.34 H new ATOM 0 HG21 THR A 18 -3.794 7.085 -1.769 1.00 0.31 H new ATOM 0 HG22 THR A 18 -3.640 5.314 -1.843 1.00 0.31 H new ATOM 0 HG23 THR A 18 -4.961 6.129 -2.714 1.00 0.31 H new ATOM 275 N TYR A 19 -5.539 2.353 -0.305 1.00 0.12 N ATOM 276 CA TYR A 19 -4.876 1.201 0.278 1.00 0.14 C ATOM 277 C TYR A 19 -3.618 0.827 -0.497 1.00 0.09 C ATOM 278 O TYR A 19 -3.580 0.894 -1.728 1.00 0.13 O ATOM 279 CB TYR A 19 -5.854 0.015 0.350 1.00 0.22 C ATOM 280 CG TYR A 19 -5.649 -1.044 -0.716 1.00 0.26 C ATOM 281 CD1 TYR A 19 -6.193 -0.889 -1.985 1.00 0.33 C ATOM 282 CD2 TYR A 19 -4.904 -2.187 -0.456 1.00 0.33 C ATOM 283 CE1 TYR A 19 -6.009 -1.848 -2.962 1.00 0.43 C ATOM 284 CE2 TYR A 19 -4.714 -3.151 -1.429 1.00 0.42 C ATOM 285 CZ TYR A 19 -5.277 -2.995 -2.664 1.00 0.46 C ATOM 286 OH TYR A 19 -5.083 -3.933 -3.651 1.00 0.57 O ATOM 0 H TYR A 19 -6.274 2.122 -0.974 1.00 0.12 H new ATOM 0 HA TYR A 19 -4.563 1.461 1.289 1.00 0.14 H new ATOM 0 HB2 TYR A 19 -5.763 -0.454 1.330 1.00 0.22 H new ATOM 0 HB3 TYR A 19 -6.872 0.397 0.272 1.00 0.22 H new ATOM 0 HD1 TYR A 19 -6.769 -0.004 -2.211 1.00 0.33 H new ATOM 0 HD2 TYR A 19 -4.466 -2.325 0.522 1.00 0.33 H new ATOM 0 HE1 TYR A 19 -6.429 -1.710 -3.947 1.00 0.43 H new ATOM 0 HE2 TYR A 19 -4.121 -4.027 -1.213 1.00 0.42 H new ATOM 0 HH TYR A 19 -4.553 -4.677 -3.296 1.00 0.57 H new ATOM 296 N TYR A 20 -2.589 0.439 0.245 1.00 0.12 N ATOM 297 CA TYR A 20 -1.324 0.025 -0.339 1.00 0.13 C ATOM 298 C TYR A 20 -1.165 -1.488 -0.221 1.00 0.13 C ATOM 299 O TYR A 20 -1.715 -2.104 0.694 1.00 0.17 O ATOM 300 CB TYR A 20 -0.163 0.735 0.360 1.00 0.19 C ATOM 301 CG TYR A 20 -0.399 2.215 0.576 1.00 0.19 C ATOM 302 CD1 TYR A 20 -1.160 2.667 1.650 1.00 0.21 C ATOM 303 CD2 TYR A 20 0.154 3.160 -0.277 1.00 0.21 C ATOM 304 CE1 TYR A 20 -1.371 4.017 1.857 1.00 0.25 C ATOM 305 CE2 TYR A 20 -0.053 4.512 -0.076 1.00 0.24 C ATOM 306 CZ TYR A 20 -0.817 4.935 0.992 1.00 0.26 C ATOM 307 OH TYR A 20 -1.026 6.279 1.195 1.00 0.32 O ATOM 0 H TYR A 20 -2.609 0.403 1.264 1.00 0.12 H new ATOM 0 HA TYR A 20 -1.316 0.299 -1.394 1.00 0.13 H new ATOM 0 HB2 TYR A 20 0.015 0.259 1.325 1.00 0.19 H new ATOM 0 HB3 TYR A 20 0.742 0.603 -0.232 1.00 0.19 H new ATOM 0 HD1 TYR A 20 -1.593 1.951 2.333 1.00 0.21 H new ATOM 0 HD2 TYR A 20 0.756 2.834 -1.112 1.00 0.21 H new ATOM 0 HE1 TYR A 20 -1.968 4.351 2.693 1.00 0.25 H new ATOM 0 HE2 TYR A 20 0.381 5.234 -0.752 1.00 0.24 H new ATOM 0 HH TYR A 20 -0.566 6.791 0.497 1.00 0.32 H new ATOM 317 N TYR A 21 -0.431 -2.089 -1.151 1.00 0.11 N ATOM 318 CA TYR A 21 -0.245 -3.536 -1.145 1.00 0.11 C ATOM 319 C TYR A 21 1.196 -3.922 -1.460 1.00 0.09 C ATOM 320 O TYR A 21 1.846 -3.315 -2.312 1.00 0.13 O ATOM 321 CB TYR A 21 -1.193 -4.189 -2.154 1.00 0.16 C ATOM 322 CG TYR A 21 -1.078 -5.697 -2.217 1.00 0.15 C ATOM 323 CD1 TYR A 21 -1.501 -6.490 -1.158 1.00 0.23 C ATOM 324 CD2 TYR A 21 -0.539 -6.324 -3.333 1.00 0.23 C ATOM 325 CE1 TYR A 21 -1.396 -7.867 -1.211 1.00 0.26 C ATOM 326 CE2 TYR A 21 -0.430 -7.701 -3.394 1.00 0.23 C ATOM 327 CZ TYR A 21 -0.872 -8.468 -2.336 1.00 0.20 C ATOM 328 OH TYR A 21 -0.753 -9.838 -2.388 1.00 0.24 O ATOM 0 H TYR A 21 0.041 -1.602 -1.913 1.00 0.11 H new ATOM 0 HA TYR A 21 -0.474 -3.896 -0.142 1.00 0.11 H new ATOM 0 HB2 TYR A 21 -2.219 -3.923 -1.899 1.00 0.16 H new ATOM 0 HB3 TYR A 21 -0.994 -3.778 -3.144 1.00 0.16 H new ATOM 0 HD1 TYR A 21 -1.919 -6.023 -0.279 1.00 0.23 H new ATOM 0 HD2 TYR A 21 -0.200 -5.727 -4.166 1.00 0.23 H new ATOM 0 HE1 TYR A 21 -1.723 -8.469 -0.376 1.00 0.26 H new ATOM 0 HE2 TYR A 21 -0.001 -8.174 -4.265 1.00 0.23 H new ATOM 0 HH TYR A 21 -0.367 -10.100 -3.250 1.00 0.24 H new ATOM 338 N ASN A 22 1.680 -4.951 -0.769 1.00 0.09 N ATOM 339 CA ASN A 22 3.030 -5.461 -0.980 1.00 0.11 C ATOM 340 C ASN A 22 2.977 -6.808 -1.685 1.00 0.08 C ATOM 341 O ASN A 22 2.436 -7.775 -1.146 1.00 0.11 O ATOM 342 CB ASN A 22 3.760 -5.606 0.356 1.00 0.19 C ATOM 343 CG ASN A 22 5.248 -5.837 0.179 1.00 0.31 C ATOM 344 OD1 ASN A 22 5.799 -6.821 0.671 1.00 0.83 O ATOM 345 ND2 ASN A 22 5.907 -4.928 -0.531 1.00 1.06 N ATOM 0 H ASN A 22 1.152 -5.450 -0.053 1.00 0.09 H new ATOM 0 HA ASN A 22 3.573 -4.752 -1.604 1.00 0.11 H new ATOM 0 HB2 ASN A 22 3.603 -4.707 0.952 1.00 0.19 H new ATOM 0 HB3 ASN A 22 3.330 -6.438 0.914 1.00 0.19 H new ATOM 0 HD21 ASN A 22 6.910 -5.031 -0.686 1.00 1.06 H new ATOM 0 HD22 ASN A 22 5.410 -4.127 -0.921 1.00 1.06 H new ATOM 352 N HIS A 23 3.527 -6.862 -2.896 1.00 0.12 N ATOM 353 CA HIS A 23 3.518 -8.085 -3.688 1.00 0.14 C ATOM 354 C HIS A 23 4.737 -8.955 -3.387 1.00 0.14 C ATOM 355 O HIS A 23 4.931 -9.998 -4.012 1.00 0.25 O ATOM 356 CB HIS A 23 3.474 -7.760 -5.185 1.00 0.19 C ATOM 357 CG HIS A 23 3.308 -6.305 -5.498 1.00 0.37 C ATOM 358 ND1 HIS A 23 2.309 -5.526 -4.952 1.00 0.26 N ATOM 359 CD2 HIS A 23 4.014 -5.489 -6.318 1.00 0.96 C ATOM 360 CE1 HIS A 23 2.411 -4.294 -5.416 1.00 0.40 C ATOM 361 NE2 HIS A 23 3.436 -4.245 -6.246 1.00 0.94 N ATOM 0 H HIS A 23 3.985 -6.071 -3.349 1.00 0.12 H new ATOM 0 HA HIS A 23 2.622 -8.642 -3.415 1.00 0.14 H new ATOM 0 HB2 HIS A 23 4.394 -8.116 -5.649 1.00 0.19 H new ATOM 0 HB3 HIS A 23 2.653 -8.313 -5.640 1.00 0.19 H new ATOM 0 HD1 HIS A 23 1.602 -5.851 -4.293 1.00 0.26 H new ATOM 0 HD2 HIS A 23 4.870 -5.765 -6.916 1.00 0.96 H new ATOM 0 HE1 HIS A 23 1.765 -3.467 -5.160 1.00 0.40 H new ATOM 370 N ASN A 24 5.555 -8.520 -2.435 1.00 0.15 N ATOM 371 CA ASN A 24 6.749 -9.268 -2.057 1.00 0.19 C ATOM 372 C ASN A 24 6.475 -10.145 -0.843 1.00 0.19 C ATOM 373 O ASN A 24 7.118 -11.177 -0.649 1.00 0.21 O ATOM 374 CB ASN A 24 7.904 -8.313 -1.750 1.00 0.25 C ATOM 375 CG ASN A 24 8.280 -7.455 -2.940 1.00 0.28 C ATOM 376 OD1 ASN A 24 8.136 -7.868 -4.091 1.00 0.30 O ATOM 377 ND2 ASN A 24 8.772 -6.252 -2.667 1.00 0.34 N ATOM 0 H ASN A 24 5.414 -7.656 -1.912 1.00 0.15 H new ATOM 0 HA ASN A 24 7.026 -9.906 -2.897 1.00 0.19 H new ATOM 0 HB2 ASN A 24 7.627 -7.669 -0.915 1.00 0.25 H new ATOM 0 HB3 ASN A 24 8.773 -8.889 -1.433 1.00 0.25 H new ATOM 0 HD21 ASN A 24 9.048 -5.629 -3.426 1.00 0.34 H new ATOM 0 HD22 ASN A 24 8.874 -5.951 -1.698 1.00 0.34 H new ATOM 384 N THR A 25 5.524 -9.717 -0.020 1.00 0.17 N ATOM 385 CA THR A 25 5.167 -10.449 1.186 1.00 0.21 C ATOM 386 C THR A 25 3.654 -10.568 1.323 1.00 0.17 C ATOM 387 O THR A 25 3.146 -11.003 2.357 1.00 0.20 O ATOM 388 CB THR A 25 5.736 -9.764 2.444 1.00 0.26 C ATOM 389 OG1 THR A 25 4.960 -8.603 2.760 1.00 0.24 O ATOM 390 CG2 THR A 25 7.189 -9.367 2.233 1.00 0.33 C ATOM 0 H THR A 25 4.986 -8.863 -0.168 1.00 0.17 H new ATOM 0 HA THR A 25 5.601 -11.445 1.097 1.00 0.21 H new ATOM 0 HB THR A 25 5.686 -10.471 3.272 1.00 0.26 H new ATOM 0 HG1 THR A 25 5.140 -7.900 2.102 1.00 0.24 H new ATOM 0 HG21 THR A 25 7.569 -8.885 3.134 1.00 0.33 H new ATOM 0 HG22 THR A 25 7.782 -10.256 2.019 1.00 0.33 H new ATOM 0 HG23 THR A 25 7.259 -8.674 1.394 1.00 0.33 H new ATOM 398 N LYS A 26 2.943 -10.179 0.266 1.00 0.13 N ATOM 399 CA LYS A 26 1.484 -10.230 0.254 1.00 0.12 C ATOM 400 C LYS A 26 0.907 -9.505 1.466 1.00 0.11 C ATOM 401 O LYS A 26 0.437 -10.136 2.414 1.00 0.15 O ATOM 402 CB LYS A 26 0.997 -11.682 0.223 1.00 0.17 C ATOM 403 CG LYS A 26 1.877 -12.601 -0.608 1.00 0.21 C ATOM 404 CD LYS A 26 1.410 -12.656 -2.049 1.00 0.46 C ATOM 405 CE LYS A 26 2.120 -13.755 -2.814 1.00 0.65 C ATOM 406 NZ LYS A 26 1.162 -14.675 -3.487 1.00 1.29 N ATOM 0 H LYS A 26 3.357 -9.824 -0.596 1.00 0.13 H new ATOM 0 HA LYS A 26 1.135 -9.726 -0.647 1.00 0.12 H new ATOM 0 HB2 LYS A 26 0.950 -12.063 1.243 1.00 0.17 H new ATOM 0 HB3 LYS A 26 -0.018 -11.708 -0.174 1.00 0.17 H new ATOM 0 HG2 LYS A 26 2.909 -12.251 -0.571 1.00 0.21 H new ATOM 0 HG3 LYS A 26 1.865 -13.604 -0.181 1.00 0.21 H new ATOM 0 HD2 LYS A 26 0.334 -12.825 -2.079 1.00 0.46 H new ATOM 0 HD3 LYS A 26 1.595 -11.696 -2.531 1.00 0.46 H new ATOM 0 HE2 LYS A 26 2.780 -13.310 -3.559 1.00 0.65 H new ATOM 0 HE3 LYS A 26 2.750 -14.324 -2.130 1.00 0.65 H new ATOM 0 HZ1 LYS A 26 1.689 -15.411 -3.999 1.00 1.29 H new ATOM 0 HZ2 LYS A 26 0.549 -15.120 -2.774 1.00 1.29 H new ATOM 0 HZ3 LYS A 26 0.578 -14.137 -4.159 1.00 1.29 H new ATOM 420 N THR A 27 0.956 -8.176 1.434 1.00 0.08 N ATOM 421 CA THR A 27 0.455 -7.369 2.546 1.00 0.10 C ATOM 422 C THR A 27 -0.470 -6.255 2.063 1.00 0.11 C ATOM 423 O THR A 27 -0.029 -5.302 1.423 1.00 0.14 O ATOM 424 CB THR A 27 1.613 -6.745 3.347 1.00 0.13 C ATOM 425 OG1 THR A 27 2.610 -7.736 3.619 1.00 0.20 O ATOM 426 CG2 THR A 27 1.110 -6.153 4.653 1.00 0.12 C ATOM 0 H THR A 27 1.335 -7.636 0.656 1.00 0.08 H new ATOM 0 HA THR A 27 -0.110 -8.043 3.190 1.00 0.10 H new ATOM 0 HB THR A 27 2.050 -5.945 2.749 1.00 0.13 H new ATOM 0 HG1 THR A 27 3.360 -7.625 2.998 1.00 0.20 H new ATOM 0 HG21 THR A 27 1.946 -5.718 5.201 1.00 0.12 H new ATOM 0 HG22 THR A 27 0.373 -5.379 4.441 1.00 0.12 H new ATOM 0 HG23 THR A 27 0.650 -6.937 5.255 1.00 0.12 H new ATOM 434 N SER A 28 -1.751 -6.363 2.407 1.00 0.10 N ATOM 435 CA SER A 28 -2.735 -5.357 2.016 1.00 0.13 C ATOM 436 C SER A 28 -3.185 -4.533 3.220 1.00 0.12 C ATOM 437 O SER A 28 -3.575 -5.083 4.250 1.00 0.19 O ATOM 438 CB SER A 28 -3.946 -6.025 1.363 1.00 0.16 C ATOM 439 OG SER A 28 -4.351 -7.171 2.092 1.00 1.05 O ATOM 0 H SER A 28 -2.131 -7.135 2.954 1.00 0.10 H new ATOM 0 HA SER A 28 -2.263 -4.687 1.297 1.00 0.13 H new ATOM 0 HB2 SER A 28 -4.771 -5.315 1.308 1.00 0.16 H new ATOM 0 HB3 SER A 28 -3.701 -6.309 0.340 1.00 0.16 H new ATOM 0 HG SER A 28 -4.289 -6.986 3.052 1.00 1.05 H new ATOM 445 N THR A 29 -3.136 -3.211 3.078 1.00 0.13 N ATOM 446 CA THR A 29 -3.541 -2.309 4.151 1.00 0.15 C ATOM 447 C THR A 29 -3.871 -0.925 3.597 1.00 0.17 C ATOM 448 O THR A 29 -3.687 -0.673 2.409 1.00 0.34 O ATOM 449 CB THR A 29 -2.437 -2.181 5.222 1.00 0.20 C ATOM 450 OG1 THR A 29 -2.990 -1.657 6.435 1.00 0.27 O ATOM 451 CG2 THR A 29 -1.305 -1.283 4.744 1.00 0.26 C ATOM 0 H THR A 29 -2.820 -2.741 2.230 1.00 0.13 H new ATOM 0 HA THR A 29 -4.431 -2.734 4.614 1.00 0.15 H new ATOM 0 HB THR A 29 -2.030 -3.175 5.406 1.00 0.20 H new ATOM 0 HG1 THR A 29 -2.284 -1.580 7.110 1.00 0.27 H new ATOM 0 HG21 THR A 29 -0.543 -1.213 5.521 1.00 0.26 H new ATOM 0 HG22 THR A 29 -0.864 -1.703 3.840 1.00 0.26 H new ATOM 0 HG23 THR A 29 -1.696 -0.289 4.528 1.00 0.26 H new ATOM 459 N TRP A 30 -4.357 -0.033 4.457 1.00 0.14 N ATOM 460 CA TRP A 30 -4.676 1.329 4.032 1.00 0.14 C ATOM 461 C TRP A 30 -3.648 2.314 4.583 1.00 0.14 C ATOM 462 O TRP A 30 -3.589 3.469 4.159 1.00 0.19 O ATOM 463 CB TRP A 30 -6.085 1.750 4.475 1.00 0.16 C ATOM 464 CG TRP A 30 -6.807 0.735 5.310 1.00 0.18 C ATOM 465 CD1 TRP A 30 -7.157 0.860 6.621 1.00 0.30 C ATOM 466 CD2 TRP A 30 -7.306 -0.534 4.879 1.00 0.23 C ATOM 467 NE1 TRP A 30 -7.826 -0.266 7.041 1.00 0.40 N ATOM 468 CE2 TRP A 30 -7.927 -1.138 5.989 1.00 0.36 C ATOM 469 CE3 TRP A 30 -7.269 -1.226 3.669 1.00 0.25 C ATOM 470 CZ2 TRP A 30 -8.513 -2.400 5.919 1.00 0.47 C ATOM 471 CZ3 TRP A 30 -7.850 -2.478 3.599 1.00 0.37 C ATOM 472 CH2 TRP A 30 -8.465 -3.054 4.718 1.00 0.46 C ATOM 0 H TRP A 30 -4.537 -0.225 5.442 1.00 0.14 H new ATOM 0 HA TRP A 30 -4.646 1.343 2.943 1.00 0.14 H new ATOM 0 HB2 TRP A 30 -6.011 2.679 5.040 1.00 0.16 H new ATOM 0 HB3 TRP A 30 -6.682 1.962 3.588 1.00 0.16 H new ATOM 0 HD1 TRP A 30 -6.941 1.718 7.240 1.00 0.30 H new ATOM 0 HE1 TRP A 30 -8.188 -0.426 7.981 1.00 0.40 H new ATOM 0 HE3 TRP A 30 -6.795 -0.791 2.802 1.00 0.25 H new ATOM 0 HZ2 TRP A 30 -8.988 -2.846 6.781 1.00 0.47 H new ATOM 0 HZ3 TRP A 30 -7.830 -3.021 2.666 1.00 0.37 H new ATOM 0 HH2 TRP A 30 -8.910 -4.034 4.631 1.00 0.46 H new ATOM 483 N THR A 31 -2.836 1.846 5.529 1.00 0.14 N ATOM 484 CA THR A 31 -1.810 2.680 6.148 1.00 0.19 C ATOM 485 C THR A 31 -0.602 2.845 5.244 1.00 0.15 C ATOM 486 O THR A 31 -0.264 1.959 4.459 1.00 0.15 O ATOM 487 CB THR A 31 -1.343 2.102 7.496 1.00 0.28 C ATOM 488 OG1 THR A 31 -2.469 1.634 8.247 1.00 0.32 O ATOM 489 CG2 THR A 31 -0.584 3.148 8.299 1.00 0.36 C ATOM 0 H THR A 31 -2.870 0.890 5.884 1.00 0.14 H new ATOM 0 HA THR A 31 -2.271 3.654 6.315 1.00 0.19 H new ATOM 0 HB THR A 31 -0.672 1.266 7.296 1.00 0.28 H new ATOM 0 HG1 THR A 31 -2.162 1.267 9.102 1.00 0.32 H new ATOM 0 HG21 THR A 31 -0.264 2.717 9.248 1.00 0.36 H new ATOM 0 HG22 THR A 31 0.290 3.475 7.736 1.00 0.36 H new ATOM 0 HG23 THR A 31 -1.234 4.002 8.490 1.00 0.36 H new ATOM 497 N ASP A 32 0.050 3.990 5.381 1.00 0.19 N ATOM 498 CA ASP A 32 1.222 4.317 4.592 1.00 0.19 C ATOM 499 C ASP A 32 2.390 3.381 4.909 1.00 0.15 C ATOM 500 O ASP A 32 2.956 3.433 6.002 1.00 0.23 O ATOM 501 CB ASP A 32 1.622 5.762 4.867 1.00 0.25 C ATOM 502 CG ASP A 32 1.374 6.168 6.306 1.00 1.42 C ATOM 503 OD1 ASP A 32 2.264 5.937 7.151 1.00 2.10 O ATOM 504 OD2 ASP A 32 0.288 6.717 6.589 1.00 2.13 O ATOM 0 H ASP A 32 -0.221 4.717 6.043 1.00 0.19 H new ATOM 0 HA ASP A 32 0.976 4.192 3.538 1.00 0.19 H new ATOM 0 HB2 ASP A 32 2.678 5.894 4.632 1.00 0.25 H new ATOM 0 HB3 ASP A 32 1.063 6.423 4.205 1.00 0.25 H new ATOM 509 N PRO A 33 2.784 2.525 3.946 1.00 0.13 N ATOM 510 CA PRO A 33 3.887 1.577 4.130 1.00 0.16 C ATOM 511 C PRO A 33 5.211 2.275 4.409 1.00 0.15 C ATOM 512 O PRO A 33 6.097 1.717 5.058 1.00 0.24 O ATOM 513 CB PRO A 33 3.948 0.808 2.805 1.00 0.25 C ATOM 514 CG PRO A 33 3.179 1.628 1.826 1.00 0.27 C ATOM 515 CD PRO A 33 2.162 2.394 2.619 1.00 0.23 C ATOM 0 HA PRO A 33 3.719 0.932 4.992 1.00 0.16 H new ATOM 0 HB2 PRO A 33 4.979 0.673 2.478 1.00 0.25 H new ATOM 0 HB3 PRO A 33 3.514 -0.186 2.909 1.00 0.25 H new ATOM 0 HG2 PRO A 33 3.839 2.305 1.284 1.00 0.27 H new ATOM 0 HG3 PRO A 33 2.695 0.993 1.084 1.00 0.27 H new ATOM 0 HD2 PRO A 33 1.958 3.368 2.174 1.00 0.23 H new ATOM 0 HD3 PRO A 33 1.212 1.862 2.672 1.00 0.23 H new ATOM 523 N ARG A 34 5.331 3.502 3.925 1.00 0.22 N ATOM 524 CA ARG A 34 6.536 4.294 4.132 1.00 0.29 C ATOM 525 C ARG A 34 6.757 4.565 5.613 1.00 0.33 C ATOM 526 O ARG A 34 7.893 4.639 6.081 1.00 0.44 O ATOM 527 CB ARG A 34 6.427 5.617 3.381 1.00 0.36 C ATOM 528 CG ARG A 34 6.345 5.447 1.877 1.00 0.64 C ATOM 529 CD ARG A 34 7.708 5.611 1.230 1.00 0.87 C ATOM 530 NE ARG A 34 8.435 4.346 1.153 1.00 1.71 N ATOM 531 CZ ARG A 34 9.309 3.944 2.071 1.00 2.41 C ATOM 532 NH1 ARG A 34 9.564 4.700 3.130 1.00 2.67 N ATOM 533 NH2 ARG A 34 9.932 2.781 1.930 1.00 3.34 N ATOM 0 H ARG A 34 4.606 3.973 3.384 1.00 0.22 H new ATOM 0 HA ARG A 34 7.386 3.728 3.750 1.00 0.29 H new ATOM 0 HB2 ARG A 34 5.543 6.152 3.728 1.00 0.36 H new ATOM 0 HB3 ARG A 34 7.290 6.237 3.623 1.00 0.36 H new ATOM 0 HG2 ARG A 34 5.944 4.461 1.641 1.00 0.64 H new ATOM 0 HG3 ARG A 34 5.653 6.180 1.463 1.00 0.64 H new ATOM 0 HD2 ARG A 34 7.586 6.020 0.227 1.00 0.87 H new ATOM 0 HD3 ARG A 34 8.295 6.332 1.799 1.00 0.87 H new ATOM 0 HE ARG A 34 8.263 3.739 0.352 1.00 1.71 H new ATOM 0 HH11 ARG A 34 9.089 5.595 3.244 1.00 2.67 H new ATOM 0 HH12 ARG A 34 10.235 4.386 3.831 1.00 2.67 H new ATOM 0 HH21 ARG A 34 9.741 2.195 1.117 1.00 3.34 H new ATOM 0 HH22 ARG A 34 10.602 2.473 2.634 1.00 3.34 H new ATOM 547 N MET A 35 5.658 4.721 6.342 1.00 0.39 N ATOM 548 CA MET A 35 5.724 5.002 7.772 1.00 0.62 C ATOM 549 C MET A 35 4.894 4.003 8.571 1.00 0.89 C ATOM 550 O MET A 35 3.664 4.038 8.542 1.00 1.70 O ATOM 551 CB MET A 35 5.241 6.423 8.053 1.00 1.67 C ATOM 552 CG MET A 35 5.988 7.475 7.261 1.00 2.51 C ATOM 553 SD MET A 35 5.102 9.042 7.169 1.00 3.65 S ATOM 554 CE MET A 35 5.497 9.553 5.498 1.00 4.50 C ATOM 0 H MET A 35 4.711 4.658 5.967 1.00 0.39 H new ATOM 0 HA MET A 35 6.764 4.907 8.085 1.00 0.62 H new ATOM 0 HB2 MET A 35 4.178 6.491 7.822 1.00 1.67 H new ATOM 0 HB3 MET A 35 5.350 6.633 9.117 1.00 1.67 H new ATOM 0 HG2 MET A 35 6.964 7.641 7.717 1.00 2.51 H new ATOM 0 HG3 MET A 35 6.167 7.104 6.252 1.00 2.51 H new ATOM 0 HE1 MET A 35 5.020 10.510 5.288 1.00 4.50 H new ATOM 0 HE2 MET A 35 6.577 9.655 5.395 1.00 4.50 H new ATOM 0 HE3 MET A 35 5.134 8.805 4.793 1.00 4.50 H new ATOM 564 N SER A 36 5.577 3.120 9.293 1.00 1.56 N ATOM 565 CA SER A 36 4.905 2.112 10.104 1.00 2.44 C ATOM 566 C SER A 36 4.859 2.532 11.571 1.00 2.75 C ATOM 567 O SER A 36 4.927 1.694 12.470 1.00 3.14 O ATOM 568 CB SER A 36 5.619 0.764 9.970 1.00 3.29 C ATOM 569 OG SER A 36 6.999 0.941 9.700 1.00 4.00 O ATOM 0 H SER A 36 6.596 3.083 9.333 1.00 1.56 H new ATOM 0 HA SER A 36 3.882 2.014 9.742 1.00 2.44 H new ATOM 0 HB2 SER A 36 5.496 0.191 10.889 1.00 3.29 H new ATOM 0 HB3 SER A 36 5.160 0.184 9.169 1.00 3.29 H new ATOM 0 HG SER A 36 7.432 0.065 9.621 1.00 4.00 H new ATOM 575 N SER A 37 4.736 3.836 11.806 1.00 3.21 N ATOM 576 CA SER A 37 4.681 4.365 13.165 1.00 4.00 C ATOM 577 C SER A 37 3.266 4.275 13.729 1.00 4.48 C ATOM 578 O SER A 37 2.358 4.908 13.152 1.00 4.82 O ATOM 579 CB SER A 37 5.156 5.817 13.188 1.00 4.75 C ATOM 580 OG SER A 37 4.900 6.418 14.445 1.00 5.63 O ATOM 581 OXT SER A 37 3.080 3.573 14.746 1.00 4.90 O ATOM 0 H SER A 37 4.673 4.544 11.074 1.00 3.21 H new ATOM 0 HA SER A 37 5.341 3.762 13.788 1.00 4.00 H new ATOM 0 HB2 SER A 37 6.224 5.857 12.973 1.00 4.75 H new ATOM 0 HB3 SER A 37 4.652 6.380 12.403 1.00 4.75 H new ATOM 0 HG SER A 37 5.214 7.346 14.434 1.00 5.63 H new TER 587 SER A 37