USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 308 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 28 SER OG : rot -91:sc= 0.535 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -7.77! C(o=-7.2!,f=-7.8!) USER MOD Set 2.1: A 2 MET CE :methyl 156:sc= -0.117 (180deg=-0.625) USER MOD Set 2.2: A 6 THR OG1 : rot 41:sc= 0.213 USER MOD Single : A 1 ALA N :NH3+ -127:sc= 0.0981 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0617 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= -1.28 (180deg=-2.01!) USER MOD Single : A 20 THR OG1 : rot -170:sc= 0 USER MOD Single : A 21 THR OG1 : rot 67:sc= -0.229 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0813 USER MOD Single : A 26 SER OG : rot 59:sc= 0.39 USER MOD Single : A 29 SER OG : rot 180:sc= 0.00376 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.742 -1.391 2.565 1.00 0.00 N ATOM 2 CA ALA A 1 -19.476 -0.917 3.182 1.00 0.00 C ATOM 3 C ALA A 1 -18.278 -1.681 2.629 1.00 0.00 C ATOM 4 O ALA A 1 -18.400 -2.431 1.660 1.00 0.00 O ATOM 5 CB ALA A 1 -19.541 -1.061 4.695 1.00 0.00 C ATOM 0 H1 ALA A 1 -21.264 -0.580 2.176 1.00 0.00 H new ATOM 0 H2 ALA A 1 -20.526 -2.062 1.801 1.00 0.00 H new ATOM 0 H3 ALA A 1 -21.324 -1.863 3.286 1.00 0.00 H new ATOM 0 HA ALA A 1 -19.350 0.137 2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.607 -0.710 5.134 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -20.369 -0.468 5.082 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.693 -2.109 4.955 1.00 0.00 H new ATOM 13 N MET A 2 -17.120 -1.486 3.252 1.00 0.00 N ATOM 14 CA MET A 2 -15.899 -2.158 2.822 1.00 0.00 C ATOM 15 C MET A 2 -15.164 -2.766 4.013 1.00 0.00 C ATOM 16 O MET A 2 -14.599 -2.049 4.838 1.00 0.00 O ATOM 17 CB MET A 2 -14.982 -1.175 2.090 1.00 0.00 C ATOM 18 CG MET A 2 -15.706 -0.316 1.066 1.00 0.00 C ATOM 19 SD MET A 2 -14.582 0.439 -0.124 1.00 0.00 S ATOM 20 CE MET A 2 -14.048 -1.000 -1.047 1.00 0.00 C ATOM 0 H MET A 2 -17.002 -0.869 4.055 1.00 0.00 H new ATOM 0 HA MET A 2 -16.177 -2.962 2.141 1.00 0.00 H new ATOM 0 HB2 MET A 2 -14.501 -0.526 2.822 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.190 -1.733 1.590 1.00 0.00 H new ATOM 0 HG2 MET A 2 -16.435 -0.928 0.534 1.00 0.00 H new ATOM 0 HG3 MET A 2 -16.262 0.467 1.582 1.00 0.00 H new ATOM 0 HE1 MET A 2 -13.715 -0.693 -2.039 1.00 0.00 H new ATOM 0 HE2 MET A 2 -13.225 -1.484 -0.522 1.00 0.00 H new ATOM 0 HE3 MET A 2 -14.879 -1.699 -1.143 1.00 0.00 H new ATOM 30 N ASP A 3 -15.177 -4.092 4.094 1.00 0.00 N ATOM 31 CA ASP A 3 -14.512 -4.797 5.184 1.00 0.00 C ATOM 32 C ASP A 3 -13.166 -5.354 4.730 1.00 0.00 C ATOM 33 O ASP A 3 -12.731 -6.407 5.196 1.00 0.00 O ATOM 34 CB ASP A 3 -15.398 -5.931 5.702 1.00 0.00 C ATOM 35 CG ASP A 3 -15.884 -6.839 4.590 1.00 0.00 C ATOM 36 OD1 ASP A 3 -17.017 -6.633 4.107 1.00 0.00 O ATOM 37 OD2 ASP A 3 -15.130 -7.757 4.202 1.00 0.00 O ATOM 0 H ASP A 3 -15.640 -4.700 3.419 1.00 0.00 H new ATOM 0 HA ASP A 3 -14.337 -4.085 5.991 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -14.841 -6.520 6.431 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.257 -5.508 6.223 1.00 0.00 H new ATOM 42 N CYS A 4 -12.512 -4.640 3.820 1.00 0.00 N ATOM 43 CA CYS A 4 -11.215 -5.064 3.304 1.00 0.00 C ATOM 44 C CYS A 4 -10.424 -3.877 2.765 1.00 0.00 C ATOM 45 O CYS A 4 -9.219 -3.769 2.989 1.00 0.00 O ATOM 46 CB CYS A 4 -11.395 -6.113 2.204 1.00 0.00 C ATOM 47 SG CYS A 4 -11.736 -7.794 2.822 1.00 0.00 S ATOM 0 H CYS A 4 -12.858 -3.766 3.425 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.655 -5.505 4.129 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.213 -5.804 1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.494 -6.139 1.592 1.00 0.00 H new ATOM 52 N THR A 5 -11.108 -2.989 2.051 1.00 0.00 N ATOM 53 CA THR A 5 -10.469 -1.808 1.476 1.00 0.00 C ATOM 54 C THR A 5 -9.590 -2.192 0.290 1.00 0.00 C ATOM 55 O THR A 5 -8.372 -2.036 0.332 1.00 0.00 O ATOM 56 CB THR A 5 -9.634 -1.081 2.534 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.300 -1.076 3.784 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.330 0.357 2.171 1.00 0.00 C ATOM 0 H THR A 5 -12.106 -3.064 1.856 1.00 0.00 H new ATOM 0 HA THR A 5 -11.253 -1.137 1.124 1.00 0.00 H new ATOM 0 HB THR A 5 -8.695 -1.632 2.589 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.749 -0.608 4.446 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.736 0.814 2.962 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.772 0.386 1.235 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.263 0.908 2.054 1.00 0.00 H new ATOM 66 N THR A 6 -10.214 -2.695 -0.770 1.00 0.00 N ATOM 67 CA THR A 6 -9.480 -3.099 -1.966 1.00 0.00 C ATOM 68 C THR A 6 -8.631 -1.948 -2.499 1.00 0.00 C ATOM 69 O THR A 6 -9.155 -0.895 -2.865 1.00 0.00 O ATOM 70 CB THR A 6 -10.449 -3.579 -3.048 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.469 -2.620 -3.271 1.00 0.00 O ATOM 72 CG2 THR A 6 -11.119 -4.893 -2.709 1.00 0.00 C ATOM 0 H THR A 6 -11.223 -2.833 -0.826 1.00 0.00 H new ATOM 0 HA THR A 6 -8.816 -3.920 -1.694 1.00 0.00 H new ATOM 0 HB THR A 6 -9.839 -3.720 -3.941 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.079 -1.721 -3.266 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.793 -5.177 -3.517 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.361 -5.666 -2.581 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.686 -4.784 -1.785 1.00 0.00 H new ATOM 80 N GLY A 7 -7.318 -2.155 -2.538 1.00 0.00 N ATOM 81 CA GLY A 7 -6.420 -1.124 -3.025 1.00 0.00 C ATOM 82 C GLY A 7 -5.037 -1.658 -3.352 1.00 0.00 C ATOM 83 O GLY A 7 -4.729 -2.812 -3.057 1.00 0.00 O ATOM 0 H GLY A 7 -6.861 -3.017 -2.241 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.848 -0.666 -3.917 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.334 -0.339 -2.274 1.00 0.00 H new ATOM 87 N PRO A 8 -4.176 -0.831 -3.972 1.00 0.00 N ATOM 88 CA PRO A 8 -2.814 -1.232 -4.344 1.00 0.00 C ATOM 89 C PRO A 8 -1.998 -1.726 -3.150 1.00 0.00 C ATOM 90 O PRO A 8 -1.065 -2.513 -3.314 1.00 0.00 O ATOM 91 CB PRO A 8 -2.196 0.049 -4.928 1.00 0.00 C ATOM 92 CG PRO A 8 -3.098 1.159 -4.501 1.00 0.00 C ATOM 93 CD PRO A 8 -4.465 0.556 -4.365 1.00 0.00 C ATOM 0 HA PRO A 8 -2.822 -2.068 -5.043 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.183 0.201 -4.555 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.130 -0.007 -6.015 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.766 1.589 -3.556 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.099 1.965 -5.235 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.061 1.073 -3.613 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.022 0.603 -5.301 1.00 0.00 H new ATOM 101 N CYS A 9 -2.348 -1.265 -1.952 1.00 0.00 N ATOM 102 CA CYS A 9 -1.635 -1.671 -0.743 1.00 0.00 C ATOM 103 C CYS A 9 -2.274 -2.905 -0.110 1.00 0.00 C ATOM 104 O CYS A 9 -1.608 -3.666 0.591 1.00 0.00 O ATOM 105 CB CYS A 9 -1.584 -0.519 0.266 1.00 0.00 C ATOM 106 SG CYS A 9 0.101 0.063 0.648 1.00 0.00 S ATOM 0 H CYS A 9 -3.117 -0.614 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.616 -1.930 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.166 0.317 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.065 -0.839 1.191 1.00 0.00 H new ATOM 111 N CYS A 10 -3.562 -3.104 -0.366 1.00 0.00 N ATOM 112 CA CYS A 10 -4.275 -4.254 0.177 1.00 0.00 C ATOM 113 C CYS A 10 -3.747 -5.551 -0.432 1.00 0.00 C ATOM 114 O CYS A 10 -3.948 -5.818 -1.616 1.00 0.00 O ATOM 115 CB CYS A 10 -5.776 -4.124 -0.087 1.00 0.00 C ATOM 116 SG CYS A 10 -6.809 -4.257 1.408 1.00 0.00 S ATOM 0 H CYS A 10 -4.132 -2.486 -0.944 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.108 -4.282 1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.968 -3.163 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.078 -4.897 -0.794 1.00 0.00 H new ATOM 121 N ARG A 11 -3.070 -6.351 0.385 1.00 0.00 N ATOM 122 CA ARG A 11 -2.512 -7.619 -0.074 1.00 0.00 C ATOM 123 C ARG A 11 -3.611 -8.637 -0.377 1.00 0.00 C ATOM 124 O ARG A 11 -3.350 -9.685 -0.967 1.00 0.00 O ATOM 125 CB ARG A 11 -1.553 -8.186 0.974 1.00 0.00 C ATOM 126 CG ARG A 11 -0.463 -9.068 0.387 1.00 0.00 C ATOM 127 CD ARG A 11 0.318 -9.786 1.476 1.00 0.00 C ATOM 128 NE ARG A 11 0.710 -11.133 1.071 1.00 0.00 N ATOM 129 CZ ARG A 11 1.495 -11.927 1.796 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.973 -11.512 2.963 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.803 -13.138 1.354 1.00 0.00 N ATOM 0 H ARG A 11 -2.894 -6.144 1.368 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.966 -7.426 -0.997 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.089 -7.361 1.514 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.123 -8.763 1.702 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.909 -9.801 -0.286 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.217 -8.460 -0.209 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.209 -9.209 1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.288 -9.841 2.380 1.00 0.00 H new ATOM 0 HE ARG A 11 0.362 -11.487 0.180 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.739 -10.581 3.308 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.574 -12.124 3.515 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.439 -13.462 0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.405 -13.746 1.910 1.00 0.00 H new ATOM 145 N GLN A 12 -4.838 -8.324 0.031 1.00 0.00 N ATOM 146 CA GLN A 12 -5.976 -9.212 -0.195 1.00 0.00 C ATOM 147 C GLN A 12 -7.197 -8.731 0.582 1.00 0.00 C ATOM 148 O GLN A 12 -8.335 -8.980 0.186 1.00 0.00 O ATOM 149 CB GLN A 12 -5.633 -10.647 0.218 1.00 0.00 C ATOM 150 CG GLN A 12 -4.865 -10.737 1.527 1.00 0.00 C ATOM 151 CD GLN A 12 -5.131 -12.032 2.270 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.850 -12.051 3.269 1.00 0.00 O ATOM 153 NE2 GLN A 12 -4.550 -13.123 1.785 1.00 0.00 N ATOM 0 H GLN A 12 -5.070 -7.460 0.521 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.207 -9.197 -1.260 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.555 -11.221 0.308 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.044 -11.112 -0.572 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.797 -10.651 1.325 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.138 -9.895 2.163 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.962 -13.061 0.954 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.692 -14.023 2.243 1.00 0.00 H new ATOM 162 N CYS A 13 -6.951 -8.040 1.691 1.00 0.00 N ATOM 163 CA CYS A 13 -8.031 -7.523 2.525 1.00 0.00 C ATOM 164 C CYS A 13 -7.492 -6.637 3.646 1.00 0.00 C ATOM 165 O CYS A 13 -8.169 -5.709 4.090 1.00 0.00 O ATOM 166 CB CYS A 13 -8.844 -8.675 3.118 1.00 0.00 C ATOM 167 SG CYS A 13 -10.243 -8.139 4.155 1.00 0.00 S ATOM 0 H CYS A 13 -6.014 -7.825 2.033 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.678 -6.916 1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.224 -9.294 2.305 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.183 -9.303 3.715 1.00 0.00 H new ATOM 172 N LYS A 14 -6.275 -6.922 4.103 1.00 0.00 N ATOM 173 CA LYS A 14 -5.663 -6.141 5.170 1.00 0.00 C ATOM 174 C LYS A 14 -4.485 -5.338 4.637 1.00 0.00 C ATOM 175 O LYS A 14 -3.616 -5.877 3.951 1.00 0.00 O ATOM 176 CB LYS A 14 -5.201 -7.059 6.303 1.00 0.00 C ATOM 177 CG LYS A 14 -6.241 -8.086 6.717 1.00 0.00 C ATOM 178 CD LYS A 14 -5.838 -8.803 7.996 1.00 0.00 C ATOM 179 CE LYS A 14 -6.224 -10.273 7.956 1.00 0.00 C ATOM 180 NZ LYS A 14 -5.142 -11.116 7.375 1.00 0.00 N ATOM 0 H LYS A 14 -5.697 -7.685 3.752 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.409 -5.448 5.559 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.294 -7.578 5.992 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.939 -6.450 7.168 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.202 -7.593 6.862 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.374 -8.814 5.917 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.762 -8.712 8.142 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.317 -8.323 8.850 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.449 -10.617 8.966 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.134 -10.394 7.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.444 -12.111 7.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.944 -10.805 6.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.281 -11.021 7.951 1.00 0.00 H new ATOM 194 N LEU A 15 -4.463 -4.045 4.952 1.00 0.00 N ATOM 195 CA LEU A 15 -3.388 -3.163 4.501 1.00 0.00 C ATOM 196 C LEU A 15 -2.025 -3.831 4.657 1.00 0.00 C ATOM 197 O LEU A 15 -1.660 -4.283 5.742 1.00 0.00 O ATOM 198 CB LEU A 15 -3.409 -1.823 5.258 1.00 0.00 C ATOM 199 CG LEU A 15 -3.875 -1.858 6.723 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.395 -1.826 6.810 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.316 -3.071 7.457 1.00 0.00 C ATOM 0 H LEU A 15 -5.176 -3.585 5.517 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.557 -2.963 3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.403 -1.403 5.232 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.056 -1.136 4.713 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.486 -0.966 7.214 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.700 -1.852 7.856 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.767 -0.913 6.346 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.807 -2.691 6.290 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.665 -3.064 8.490 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.656 -3.982 6.965 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.227 -3.035 7.442 1.00 0.00 H new ATOM 213 N LYS A 16 -1.277 -3.899 3.560 1.00 0.00 N ATOM 214 CA LYS A 16 0.042 -4.520 3.574 1.00 0.00 C ATOM 215 C LYS A 16 0.885 -3.982 4.731 1.00 0.00 C ATOM 216 O LYS A 16 0.759 -2.818 5.109 1.00 0.00 O ATOM 217 CB LYS A 16 0.760 -4.275 2.245 1.00 0.00 C ATOM 218 CG LYS A 16 0.599 -5.411 1.248 1.00 0.00 C ATOM 219 CD LYS A 16 1.351 -5.128 -0.043 1.00 0.00 C ATOM 220 CE LYS A 16 0.832 -5.983 -1.188 1.00 0.00 C ATOM 221 NZ LYS A 16 1.710 -7.157 -1.448 1.00 0.00 N ATOM 0 H LYS A 16 -1.562 -3.532 2.652 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.090 -5.593 3.713 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.379 -3.356 1.800 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.821 -4.120 2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.966 -6.338 1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.459 -5.558 1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.251 -4.074 -0.300 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.414 -5.321 0.104 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.176 -6.328 -0.956 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.761 -5.376 -2.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.183 -7.872 -1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.542 -6.854 -1.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.019 -7.566 -0.543 1.00 0.00 H new ATOM 235 N PRO A 17 1.756 -4.825 5.311 1.00 0.00 N ATOM 236 CA PRO A 17 2.615 -4.426 6.431 1.00 0.00 C ATOM 237 C PRO A 17 3.369 -3.129 6.156 1.00 0.00 C ATOM 238 O PRO A 17 4.054 -3.002 5.142 1.00 0.00 O ATOM 239 CB PRO A 17 3.595 -5.592 6.559 1.00 0.00 C ATOM 240 CG PRO A 17 2.865 -6.766 6.007 1.00 0.00 C ATOM 241 CD PRO A 17 1.970 -6.232 4.923 1.00 0.00 C ATOM 0 HA PRO A 17 2.037 -4.232 7.335 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.513 -5.400 6.003 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.880 -5.757 7.598 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.561 -7.505 5.609 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.283 -7.262 6.783 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.438 -6.310 3.942 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.030 -6.781 4.872 1.00 0.00 H new ATOM 249 N ALA A 18 3.243 -2.169 7.069 1.00 0.00 N ATOM 250 CA ALA A 18 3.918 -0.883 6.927 1.00 0.00 C ATOM 251 C ALA A 18 5.388 -1.070 6.562 1.00 0.00 C ATOM 252 O ALA A 18 6.010 -2.062 6.943 1.00 0.00 O ATOM 253 CB ALA A 18 3.790 -0.076 8.210 1.00 0.00 C ATOM 0 H ALA A 18 2.680 -2.258 7.915 1.00 0.00 H new ATOM 0 HA ALA A 18 3.437 -0.336 6.116 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.298 0.881 8.090 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.736 0.097 8.427 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.244 -0.627 9.033 1.00 0.00 H new ATOM 259 N GLY A 19 5.935 -0.116 5.818 1.00 0.00 N ATOM 260 CA GLY A 19 7.324 -0.200 5.411 1.00 0.00 C ATOM 261 C GLY A 19 7.541 -1.174 4.267 1.00 0.00 C ATOM 262 O GLY A 19 8.678 -1.421 3.865 1.00 0.00 O ATOM 0 H GLY A 19 5.441 0.714 5.490 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.671 0.789 5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.930 -0.506 6.263 1.00 0.00 H new ATOM 266 N THR A 20 6.452 -1.730 3.739 1.00 0.00 N ATOM 267 CA THR A 20 6.539 -2.680 2.636 1.00 0.00 C ATOM 268 C THR A 20 5.962 -2.082 1.358 1.00 0.00 C ATOM 269 O THR A 20 4.758 -1.848 1.259 1.00 0.00 O ATOM 270 CB THR A 20 5.798 -3.972 2.986 1.00 0.00 C ATOM 271 OG1 THR A 20 6.349 -4.568 4.148 1.00 0.00 O ATOM 272 CG2 THR A 20 5.835 -5.003 1.879 1.00 0.00 C ATOM 0 H THR A 20 5.502 -1.538 4.058 1.00 0.00 H new ATOM 0 HA THR A 20 7.592 -2.907 2.469 1.00 0.00 H new ATOM 0 HB THR A 20 4.762 -3.675 3.148 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.972 -5.465 4.266 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.291 -5.894 2.193 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.371 -4.591 0.983 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.870 -5.267 1.662 1.00 0.00 H new ATOM 280 N THR A 21 6.828 -1.841 0.380 1.00 0.00 N ATOM 281 CA THR A 21 6.403 -1.273 -0.895 1.00 0.00 C ATOM 282 C THR A 21 5.322 -2.131 -1.539 1.00 0.00 C ATOM 283 O THR A 21 5.542 -3.304 -1.841 1.00 0.00 O ATOM 284 CB THR A 21 7.594 -1.139 -1.841 1.00 0.00 C ATOM 285 OG1 THR A 21 7.158 -0.915 -3.170 1.00 0.00 O ATOM 286 CG2 THR A 21 8.484 -2.359 -1.849 1.00 0.00 C ATOM 0 H THR A 21 7.828 -2.030 0.445 1.00 0.00 H new ATOM 0 HA THR A 21 5.989 -0.283 -0.702 1.00 0.00 H new ATOM 0 HB THR A 21 8.168 -0.290 -1.468 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.730 -0.036 -3.230 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.312 -2.201 -2.541 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.876 -2.530 -0.847 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.907 -3.228 -2.166 1.00 0.00 H new ATOM 294 N CYS A 22 4.155 -1.536 -1.745 1.00 0.00 N ATOM 295 CA CYS A 22 3.035 -2.241 -2.351 1.00 0.00 C ATOM 296 C CYS A 22 2.986 -1.991 -3.852 1.00 0.00 C ATOM 297 O CYS A 22 2.621 -2.871 -4.631 1.00 0.00 O ATOM 298 CB CYS A 22 1.717 -1.795 -1.702 1.00 0.00 C ATOM 299 SG CYS A 22 0.845 -0.441 -2.572 1.00 0.00 S ATOM 0 H CYS A 22 3.960 -0.565 -1.501 1.00 0.00 H new ATOM 0 HA CYS A 22 3.173 -3.309 -2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.051 -2.655 -1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.922 -1.477 -0.680 1.00 0.00 H new ATOM 304 N TRP A 23 3.334 -0.773 -4.242 1.00 0.00 N ATOM 305 CA TRP A 23 3.306 -0.385 -5.641 1.00 0.00 C ATOM 306 C TRP A 23 4.583 -0.777 -6.372 1.00 0.00 C ATOM 307 O TRP A 23 4.604 -1.755 -7.120 1.00 0.00 O ATOM 308 CB TRP A 23 3.072 1.120 -5.760 1.00 0.00 C ATOM 309 CG TRP A 23 2.210 1.482 -6.922 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.951 0.712 -8.015 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.494 2.702 -7.108 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.114 1.380 -8.873 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.818 2.603 -8.336 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.357 3.867 -6.354 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.018 3.624 -8.826 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.562 4.885 -6.844 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.100 4.754 -8.071 1.00 0.00 C ATOM 0 H TRP A 23 3.639 -0.036 -3.606 1.00 0.00 H new ATOM 0 HA TRP A 23 2.484 -0.922 -6.114 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.609 1.484 -4.843 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.033 1.626 -5.855 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.346 -0.279 -8.182 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.769 1.023 -9.764 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.863 3.971 -5.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.494 3.528 -9.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.449 5.795 -6.273 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.717 5.565 -8.427 1.00 0.00 H new ATOM 328 N LYS A 24 5.639 -0.002 -6.170 1.00 0.00 N ATOM 329 CA LYS A 24 6.908 -0.266 -6.831 1.00 0.00 C ATOM 330 C LYS A 24 6.740 -0.227 -8.350 1.00 0.00 C ATOM 331 O LYS A 24 7.533 -0.814 -9.085 1.00 0.00 O ATOM 332 CB LYS A 24 7.458 -1.624 -6.398 1.00 0.00 C ATOM 333 CG LYS A 24 8.916 -1.838 -6.772 1.00 0.00 C ATOM 334 CD LYS A 24 9.839 -1.553 -5.598 1.00 0.00 C ATOM 335 CE LYS A 24 11.300 -1.583 -6.018 1.00 0.00 C ATOM 336 NZ LYS A 24 12.102 -0.543 -5.316 1.00 0.00 N ATOM 0 H LYS A 24 5.642 0.812 -5.556 1.00 0.00 H new ATOM 0 HA LYS A 24 7.616 0.510 -6.540 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.351 -1.722 -5.318 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.856 -2.412 -6.851 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.060 -2.865 -7.108 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.178 -1.189 -7.608 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.601 -0.577 -5.175 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.670 -2.290 -4.813 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.718 -2.567 -5.807 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.371 -1.431 -7.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.092 -0.597 -5.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.719 0.398 -5.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.056 -0.703 -4.289 1.00 0.00 H new ATOM 350 N THR A 25 5.699 0.469 -8.813 1.00 0.00 N ATOM 351 CA THR A 25 5.429 0.583 -10.245 1.00 0.00 C ATOM 352 C THR A 25 6.669 1.077 -10.989 1.00 0.00 C ATOM 353 O THR A 25 7.601 1.600 -10.379 1.00 0.00 O ATOM 354 CB THR A 25 4.248 1.529 -10.496 1.00 0.00 C ATOM 355 OG1 THR A 25 3.934 1.585 -11.876 1.00 0.00 O ATOM 356 CG2 THR A 25 4.505 2.941 -10.028 1.00 0.00 C ATOM 0 H THR A 25 5.032 0.960 -8.218 1.00 0.00 H new ATOM 0 HA THR A 25 5.169 -0.406 -10.623 1.00 0.00 H new ATOM 0 HB THR A 25 3.420 1.116 -9.919 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.177 2.192 -12.015 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.631 3.558 -10.235 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.702 2.939 -8.956 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.369 3.347 -10.554 1.00 0.00 H new ATOM 364 N SER A 26 6.677 0.901 -12.306 1.00 0.00 N ATOM 365 CA SER A 26 7.808 1.321 -13.127 1.00 0.00 C ATOM 366 C SER A 26 7.705 2.799 -13.495 1.00 0.00 C ATOM 367 O SER A 26 7.706 3.157 -14.673 1.00 0.00 O ATOM 368 CB SER A 26 7.885 0.470 -14.396 1.00 0.00 C ATOM 369 OG SER A 26 6.736 0.653 -15.204 1.00 0.00 O ATOM 0 H SER A 26 5.914 0.471 -12.828 1.00 0.00 H new ATOM 0 HA SER A 26 8.718 1.178 -12.544 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.778 0.736 -14.962 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.980 -0.582 -14.127 1.00 0.00 H new ATOM 0 HG SER A 26 6.655 1.599 -15.449 1.00 0.00 H new ATOM 375 N VAL A 27 7.623 3.653 -12.479 1.00 0.00 N ATOM 376 CA VAL A 27 7.524 5.094 -12.694 1.00 0.00 C ATOM 377 C VAL A 27 7.382 5.846 -11.373 1.00 0.00 C ATOM 378 O VAL A 27 7.854 6.975 -11.236 1.00 0.00 O ATOM 379 CB VAL A 27 6.329 5.448 -13.604 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.021 4.997 -12.971 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.301 6.942 -13.896 1.00 0.00 C ATOM 0 H VAL A 27 7.623 3.373 -11.498 1.00 0.00 H new ATOM 0 HA VAL A 27 8.449 5.400 -13.183 1.00 0.00 H new ATOM 0 HB VAL A 27 6.449 4.919 -14.549 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.191 5.256 -13.628 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.042 3.918 -12.821 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.892 5.494 -12.010 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.451 7.171 -14.539 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.208 7.494 -12.961 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.224 7.232 -14.398 1.00 0.00 H new ATOM 391 N SER A 28 6.720 5.217 -10.407 1.00 0.00 N ATOM 392 CA SER A 28 6.505 5.830 -9.101 1.00 0.00 C ATOM 393 C SER A 28 6.292 4.772 -8.022 1.00 0.00 C ATOM 394 O SER A 28 5.169 4.326 -7.797 1.00 0.00 O ATOM 395 CB SER A 28 5.291 6.759 -9.152 1.00 0.00 C ATOM 396 OG SER A 28 5.331 7.711 -8.104 1.00 0.00 O ATOM 0 H SER A 28 6.323 4.282 -10.504 1.00 0.00 H new ATOM 0 HA SER A 28 7.397 6.404 -8.849 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.263 7.273 -10.113 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.376 6.171 -9.078 1.00 0.00 H new ATOM 0 HG SER A 28 4.860 7.356 -7.322 1.00 0.00 H new ATOM 402 N SER A 29 7.372 4.379 -7.352 1.00 0.00 N ATOM 403 CA SER A 29 7.288 3.377 -6.293 1.00 0.00 C ATOM 404 C SER A 29 6.817 4.011 -4.989 1.00 0.00 C ATOM 405 O SER A 29 6.927 5.223 -4.805 1.00 0.00 O ATOM 406 CB SER A 29 8.646 2.704 -6.087 1.00 0.00 C ATOM 407 OG SER A 29 9.672 3.666 -5.915 1.00 0.00 O ATOM 0 H SER A 29 8.312 4.737 -7.522 1.00 0.00 H new ATOM 0 HA SER A 29 6.562 2.622 -6.595 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.604 2.053 -5.214 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.876 2.072 -6.945 1.00 0.00 H new ATOM 0 HG SER A 29 10.529 3.210 -5.784 1.00 0.00 H new ATOM 413 N HIS A 30 6.279 3.191 -4.090 1.00 0.00 N ATOM 414 CA HIS A 30 5.782 3.690 -2.812 1.00 0.00 C ATOM 415 C HIS A 30 5.956 2.660 -1.700 1.00 0.00 C ATOM 416 O HIS A 30 6.325 1.514 -1.951 1.00 0.00 O ATOM 417 CB HIS A 30 4.308 4.074 -2.939 1.00 0.00 C ATOM 418 CG HIS A 30 4.048 5.075 -4.020 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.746 6.396 -3.770 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.051 4.940 -5.365 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.573 7.031 -4.916 1.00 0.00 C ATOM 422 NE2 HIS A 30 3.754 6.169 -5.900 1.00 0.00 N ATOM 0 H HIS A 30 6.177 2.185 -4.222 1.00 0.00 H new ATOM 0 HA HIS A 30 6.368 4.570 -2.548 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.722 3.176 -3.136 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.962 4.479 -1.988 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.668 6.818 -2.845 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.250 4.033 -5.917 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.326 8.076 -5.029 1.00 0.00 H new ATOM 431 N TYR A 31 5.680 3.085 -0.470 1.00 0.00 N ATOM 432 CA TYR A 31 5.797 2.214 0.694 1.00 0.00 C ATOM 433 C TYR A 31 4.495 2.204 1.489 1.00 0.00 C ATOM 434 O TYR A 31 3.919 3.258 1.761 1.00 0.00 O ATOM 435 CB TYR A 31 6.951 2.677 1.588 1.00 0.00 C ATOM 436 CG TYR A 31 8.181 1.802 1.496 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.651 1.358 0.268 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.872 1.422 2.640 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.774 0.558 0.180 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.997 0.623 2.561 1.00 0.00 C ATOM 441 CZ TYR A 31 10.444 0.194 1.330 1.00 0.00 C ATOM 442 OH TYR A 31 11.563 -0.602 1.247 1.00 0.00 O ATOM 0 H TYR A 31 5.372 4.033 -0.254 1.00 0.00 H new ATOM 0 HA TYR A 31 6.001 1.201 0.346 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.221 3.698 1.318 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.610 2.701 2.623 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.130 1.643 -0.634 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.524 1.756 3.606 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.125 0.219 -0.783 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.523 0.336 3.460 1.00 0.00 H new ATOM 0 HH TYR A 31 11.916 -0.765 2.147 1.00 0.00 H new ATOM 452 N CYS A 32 4.034 1.014 1.866 1.00 0.00 N ATOM 453 CA CYS A 32 2.800 0.892 2.633 1.00 0.00 C ATOM 454 C CYS A 32 3.011 1.380 4.061 1.00 0.00 C ATOM 455 O CYS A 32 4.079 1.189 4.639 1.00 0.00 O ATOM 456 CB CYS A 32 2.308 -0.558 2.638 1.00 0.00 C ATOM 457 SG CYS A 32 0.500 -0.732 2.473 1.00 0.00 S ATOM 0 H CYS A 32 4.493 0.128 1.654 1.00 0.00 H new ATOM 0 HA CYS A 32 2.041 1.514 2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.790 -1.097 1.822 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.625 -1.035 3.566 1.00 0.00 H new ATOM 462 N THR A 33 1.988 2.011 4.623 1.00 0.00 N ATOM 463 CA THR A 33 2.067 2.525 5.984 1.00 0.00 C ATOM 464 C THR A 33 1.354 1.593 6.959 1.00 0.00 C ATOM 465 O THR A 33 0.978 2.001 8.058 1.00 0.00 O ATOM 466 CB THR A 33 1.456 3.925 6.059 1.00 0.00 C ATOM 467 OG1 THR A 33 0.072 3.884 5.761 1.00 0.00 O ATOM 468 CG2 THR A 33 2.101 4.911 5.110 1.00 0.00 C ATOM 0 H THR A 33 1.096 2.179 4.158 1.00 0.00 H new ATOM 0 HA THR A 33 3.119 2.580 6.265 1.00 0.00 H new ATOM 0 HB THR A 33 1.630 4.262 7.081 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.301 4.788 5.816 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.621 5.884 5.214 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.161 5.003 5.346 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.987 4.558 4.085 1.00 0.00 H new ATOM 476 N GLY A 34 1.171 0.339 6.550 1.00 0.00 N ATOM 477 CA GLY A 34 0.502 -0.631 7.401 1.00 0.00 C ATOM 478 C GLY A 34 -0.781 -0.094 8.012 1.00 0.00 C ATOM 479 O GLY A 34 -1.191 -0.527 9.089 1.00 0.00 O ATOM 0 H GLY A 34 1.474 -0.022 5.645 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.275 -1.523 6.818 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.179 -0.935 8.199 1.00 0.00 H new ATOM 483 N ARG A 35 -1.414 0.852 7.324 1.00 0.00 N ATOM 484 CA ARG A 35 -2.655 1.448 7.807 1.00 0.00 C ATOM 485 C ARG A 35 -3.715 1.453 6.714 1.00 0.00 C ATOM 486 O ARG A 35 -4.825 0.955 6.904 1.00 0.00 O ATOM 487 CB ARG A 35 -2.404 2.874 8.298 1.00 0.00 C ATOM 488 CG ARG A 35 -1.962 2.948 9.751 1.00 0.00 C ATOM 489 CD ARG A 35 -3.083 2.543 10.695 1.00 0.00 C ATOM 490 NE ARG A 35 -3.041 3.293 11.948 1.00 0.00 N ATOM 491 CZ ARG A 35 -3.428 4.561 12.067 1.00 0.00 C ATOM 492 NH1 ARG A 35 -3.886 5.224 11.012 1.00 0.00 N ATOM 493 NH2 ARG A 35 -3.357 5.168 13.244 1.00 0.00 N ATOM 0 H ARG A 35 -1.088 1.222 6.431 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.019 0.845 8.639 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.642 3.336 7.671 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.316 3.458 8.174 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.102 2.296 9.905 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.638 3.963 9.983 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.044 2.705 10.207 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.010 1.477 10.908 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.695 2.817 12.781 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.943 4.762 10.104 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.181 6.196 11.109 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.006 4.663 14.058 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.653 6.140 13.335 1.00 0.00 H new ATOM 507 N SER A 36 -3.363 2.017 5.567 1.00 0.00 N ATOM 508 CA SER A 36 -4.277 2.088 4.434 1.00 0.00 C ATOM 509 C SER A 36 -3.993 0.963 3.446 1.00 0.00 C ATOM 510 O SER A 36 -2.882 0.436 3.396 1.00 0.00 O ATOM 511 CB SER A 36 -4.154 3.443 3.734 1.00 0.00 C ATOM 512 OG SER A 36 -4.660 4.486 4.549 1.00 0.00 O ATOM 0 H SER A 36 -2.448 2.434 5.396 1.00 0.00 H new ATOM 0 HA SER A 36 -5.295 1.976 4.808 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.109 3.639 3.495 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.698 3.419 2.790 1.00 0.00 H new ATOM 0 HG SER A 36 -4.568 5.342 4.080 1.00 0.00 H new ATOM 518 N CYS A 37 -5.000 0.597 2.660 1.00 0.00 N ATOM 519 CA CYS A 37 -4.845 -0.467 1.677 1.00 0.00 C ATOM 520 C CYS A 37 -4.511 0.100 0.300 1.00 0.00 C ATOM 521 O CYS A 37 -4.558 -0.613 -0.703 1.00 0.00 O ATOM 522 CB CYS A 37 -6.118 -1.307 1.600 1.00 0.00 C ATOM 523 SG CYS A 37 -6.084 -2.808 2.632 1.00 0.00 S ATOM 0 H CYS A 37 -5.928 1.020 2.685 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.017 -1.100 1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.965 -0.691 1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.287 -1.596 0.563 1.00 0.00 H new ATOM 528 N GLU A 38 -4.167 1.384 0.257 1.00 0.00 N ATOM 529 CA GLU A 38 -3.819 2.040 -0.998 1.00 0.00 C ATOM 530 C GLU A 38 -2.541 2.859 -0.846 1.00 0.00 C ATOM 531 O GLU A 38 -2.515 3.857 -0.126 1.00 0.00 O ATOM 532 CB GLU A 38 -4.965 2.942 -1.462 1.00 0.00 C ATOM 533 CG GLU A 38 -5.471 3.886 -0.383 1.00 0.00 C ATOM 534 CD GLU A 38 -6.861 4.415 -0.678 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.584 3.777 -1.472 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.226 5.469 -0.115 1.00 0.00 O ATOM 0 H GLU A 38 -4.122 1.990 1.076 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.648 1.268 -1.748 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.631 3.528 -2.318 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.791 2.319 -1.805 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.480 3.366 0.575 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.780 4.724 -0.285 1.00 0.00 H new ATOM 543 N CYS A 39 -1.480 2.430 -1.529 1.00 0.00 N ATOM 544 CA CYS A 39 -0.194 3.121 -1.472 1.00 0.00 C ATOM 545 C CYS A 39 -0.374 4.633 -1.623 1.00 0.00 C ATOM 546 O CYS A 39 -1.218 5.091 -2.393 1.00 0.00 O ATOM 547 CB CYS A 39 0.742 2.593 -2.563 1.00 0.00 C ATOM 548 SG CYS A 39 1.836 1.240 -2.012 1.00 0.00 S ATOM 0 H CYS A 39 -1.487 1.605 -2.129 1.00 0.00 H new ATOM 0 HA CYS A 39 0.250 2.925 -0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.143 2.242 -3.403 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.355 3.416 -2.930 1.00 0.00 H new ATOM 553 N PRO A 40 0.417 5.431 -0.883 1.00 0.00 N ATOM 554 CA PRO A 40 0.335 6.895 -0.936 1.00 0.00 C ATOM 555 C PRO A 40 0.667 7.447 -2.318 1.00 0.00 C ATOM 556 O PRO A 40 0.996 6.696 -3.236 1.00 0.00 O ATOM 557 CB PRO A 40 1.379 7.358 0.089 1.00 0.00 C ATOM 558 CG PRO A 40 2.295 6.196 0.261 1.00 0.00 C ATOM 559 CD PRO A 40 1.448 4.972 0.064 1.00 0.00 C ATOM 0 HA PRO A 40 -0.674 7.248 -0.722 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.918 8.236 -0.267 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.909 7.633 1.033 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.108 6.229 -0.464 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.750 6.201 1.251 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.027 4.142 -0.341 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.011 4.629 1.002 1.00 0.00 H new ATOM 567 N SER A 41 0.576 8.766 -2.458 1.00 0.00 N ATOM 568 CA SER A 41 0.865 9.423 -3.728 1.00 0.00 C ATOM 569 C SER A 41 2.301 9.940 -3.763 1.00 0.00 C ATOM 570 O SER A 41 2.610 10.889 -4.484 1.00 0.00 O ATOM 571 CB SER A 41 -0.111 10.577 -3.962 1.00 0.00 C ATOM 572 OG SER A 41 0.278 11.729 -3.233 1.00 0.00 O ATOM 0 H SER A 41 0.304 9.401 -1.707 1.00 0.00 H new ATOM 0 HA SER A 41 0.746 8.687 -4.523 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.153 10.812 -5.025 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.115 10.275 -3.663 1.00 0.00 H new ATOM 0 HG SER A 41 -0.361 12.453 -3.401 1.00 0.00 H new ATOM 578 N TYR A 42 3.174 9.309 -2.984 1.00 0.00 N ATOM 579 CA TYR A 42 4.576 9.705 -2.931 1.00 0.00 C ATOM 580 C TYR A 42 5.458 8.518 -2.545 1.00 0.00 C ATOM 581 O TYR A 42 5.057 7.672 -1.746 1.00 0.00 O ATOM 582 CB TYR A 42 4.770 10.851 -1.934 1.00 0.00 C ATOM 583 CG TYR A 42 4.578 10.443 -0.490 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.617 9.871 0.233 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.358 10.629 0.148 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.446 9.496 1.552 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.180 10.257 1.467 1.00 0.00 C ATOM 588 CZ TYR A 42 4.226 9.691 2.164 1.00 0.00 C ATOM 589 OH TYR A 42 4.053 9.319 3.477 1.00 0.00 O ATOM 0 H TYR A 42 2.935 8.522 -2.381 1.00 0.00 H new ATOM 0 HA TYR A 42 4.871 10.048 -3.923 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.773 11.260 -2.056 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.068 11.650 -2.172 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.574 9.717 -0.243 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.536 11.071 -0.395 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.264 9.052 2.101 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.226 10.409 1.949 1.00 0.00 H new ATOM 0 HH TYR A 42 3.137 9.525 3.757 1.00 0.00 H new ATOM 599 N PRO A 43 6.675 8.439 -3.110 1.00 0.00 N ATOM 600 CA PRO A 43 7.608 7.347 -2.820 1.00 0.00 C ATOM 601 C PRO A 43 8.236 7.473 -1.436 1.00 0.00 C ATOM 602 O PRO A 43 8.390 8.576 -0.911 1.00 0.00 O ATOM 603 CB PRO A 43 8.672 7.498 -3.907 1.00 0.00 C ATOM 604 CG PRO A 43 8.663 8.950 -4.237 1.00 0.00 C ATOM 605 CD PRO A 43 7.237 9.403 -4.076 1.00 0.00 C ATOM 0 HA PRO A 43 7.114 6.375 -2.818 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.651 7.178 -3.551 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.436 6.891 -4.781 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.326 9.505 -3.573 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.014 9.121 -5.255 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.181 10.425 -3.702 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.699 9.381 -5.024 1.00 0.00 H new ATOM 613 N GLY A 44 8.595 6.336 -0.849 1.00 0.00 N ATOM 614 CA GLY A 44 9.201 6.340 0.469 1.00 0.00 C ATOM 615 C GLY A 44 10.484 7.146 0.516 1.00 0.00 C ATOM 616 O GLY A 44 11.003 7.562 -0.520 1.00 0.00 O ATOM 0 H GLY A 44 8.477 5.411 -1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.493 6.748 1.190 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.409 5.314 0.773 1.00 0.00 H new ATOM 620 N ASN A 45 10.997 7.368 1.722 1.00 0.00 N ATOM 621 CA ASN A 45 12.227 8.129 1.901 1.00 0.00 C ATOM 622 C ASN A 45 12.658 8.129 3.365 1.00 0.00 C ATOM 623 O ASN A 45 13.820 7.871 3.680 1.00 0.00 O ATOM 624 CB ASN A 45 12.038 9.567 1.413 1.00 0.00 C ATOM 625 CG ASN A 45 13.335 10.351 1.406 1.00 0.00 C ATOM 626 OD1 ASN A 45 13.781 10.845 2.442 1.00 0.00 O ATOM 627 ND2 ASN A 45 13.949 10.469 0.234 1.00 0.00 N ATOM 0 H ASN A 45 10.579 7.031 2.590 1.00 0.00 H new ATOM 0 HA ASN A 45 13.009 7.652 1.310 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.619 9.554 0.407 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.315 10.073 2.053 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.826 10.985 0.167 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.543 10.043 -0.599 1.00 0.00 H new ATOM 634 N GLY A 46 11.715 8.421 4.254 1.00 0.00 N ATOM 635 CA GLY A 46 12.016 8.449 5.673 1.00 0.00 C ATOM 636 C GLY A 46 10.767 8.433 6.532 1.00 0.00 C ATOM 637 O GLY A 46 10.674 9.265 7.459 1.00 0.00 O ATOM 638 OXT GLY A 46 9.882 7.590 6.277 1.00 0.00 O ATOM 0 H GLY A 46 10.747 8.639 4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.638 7.591 5.926 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.598 9.342 5.900 1.00 0.00 H new TER 642 GLY A 46