USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 327 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 13 CYS SG : rot 159:sc= -9.54! USER MOD Set 1.2: A 16 CYS SG : rot 164:sc= -8.72! USER MOD Set 1.3: A 20 CYS SG : rot 172:sc= -12! USER MOD Set 1.4: A 43 CYS SG : rot 163:sc= -6.59! USER MOD Set 2.1: A 8 CYS SG : rot -158:sc= -6.84! USER MOD Set 2.2: A 41 CYS SG : rot -86:sc= -6.64! USER MOD Single : A 1 ILE N :NH3+ -155:sc= -0.198 (180deg=-1.12) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 74:sc= -0.285! USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.637 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0875 X(o=-0.087,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 30 ASN : amide:sc= -0.755 K(o=-0.76,f=-1.5!) USER MOD Single : A 34 ASN : amide:sc= -1.02 X(o=-1,f=-1.3!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 12:sc= 0.386 USER MOD Single : A 38 HIS : no HE2:sc= -0.754 X(o=-0.75,f=-0.84) USER MOD Single : A 39 TYR OH : rot -170:sc= -0.568 USER MOD Single : A 44 HIS : no HD1:sc= -1.59 K(o=-1.6,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.185 11.355 -8.389 1.00 0.00 N ATOM 2 CA ILE A 1 6.208 10.904 -7.401 1.00 0.00 C ATOM 3 C ILE A 1 7.276 10.056 -8.099 1.00 0.00 C ATOM 4 O ILE A 1 7.555 8.941 -7.701 1.00 0.00 O ATOM 5 CB ILE A 1 5.435 10.064 -6.379 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.344 10.921 -5.725 1.00 0.00 C ATOM 7 CG2 ILE A 1 6.396 9.555 -5.301 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.977 12.132 -5.031 1.00 0.00 C ATOM 0 H1 ILE A 1 4.733 12.227 -8.047 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.644 11.539 -9.304 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.464 10.614 -8.505 1.00 0.00 H new ATOM 0 HA ILE A 1 6.724 11.740 -6.929 1.00 0.00 H new ATOM 0 HB ILE A 1 4.974 9.216 -6.886 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.631 11.255 -6.479 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.787 10.326 -5.001 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.845 8.958 -4.575 1.00 0.00 H new ATOM 0 HG22 ILE A 1 7.169 8.941 -5.763 1.00 0.00 H new ATOM 0 HG23 ILE A 1 6.859 10.403 -4.797 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.196 12.736 -4.569 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.672 11.790 -4.265 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.513 12.733 -5.765 1.00 0.00 H new ATOM 22 N GLY A 2 7.876 10.578 -9.136 1.00 0.00 N ATOM 23 CA GLY A 2 8.925 9.804 -9.860 1.00 0.00 C ATOM 24 C GLY A 2 8.307 8.536 -10.454 1.00 0.00 C ATOM 25 O GLY A 2 7.687 8.567 -11.499 1.00 0.00 O ATOM 0 H GLY A 2 7.685 11.507 -9.512 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.360 10.414 -10.651 1.00 0.00 H new ATOM 0 HA3 GLY A 2 9.734 9.542 -9.178 1.00 0.00 H new ATOM 29 N SER A 3 8.473 7.421 -9.795 1.00 0.00 N ATOM 30 CA SER A 3 7.896 6.148 -10.319 1.00 0.00 C ATOM 31 C SER A 3 6.713 5.710 -9.451 1.00 0.00 C ATOM 32 O SER A 3 6.141 6.498 -8.723 1.00 0.00 O ATOM 33 CB SER A 3 9.033 5.131 -10.230 1.00 0.00 C ATOM 34 OG SER A 3 9.230 4.766 -8.870 1.00 0.00 O ATOM 0 H SER A 3 8.983 7.336 -8.916 1.00 0.00 H new ATOM 0 HA SER A 3 7.522 6.251 -11.338 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.795 4.249 -10.825 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.949 5.555 -10.641 1.00 0.00 H new ATOM 0 HG SER A 3 9.958 4.112 -8.809 1.00 0.00 H new ATOM 40 N THR A 4 6.344 4.460 -9.524 1.00 0.00 N ATOM 41 CA THR A 4 5.198 3.970 -8.703 1.00 0.00 C ATOM 42 C THR A 4 5.605 3.867 -7.231 1.00 0.00 C ATOM 43 O THR A 4 6.771 3.928 -6.893 1.00 0.00 O ATOM 44 CB THR A 4 4.867 2.590 -9.266 1.00 0.00 C ATOM 45 OG1 THR A 4 4.412 2.723 -10.605 1.00 0.00 O ATOM 46 CG2 THR A 4 3.778 1.928 -8.415 1.00 0.00 C ATOM 0 H THR A 4 6.786 3.757 -10.116 1.00 0.00 H new ATOM 0 HA THR A 4 4.342 4.643 -8.748 1.00 0.00 H new ATOM 0 HB THR A 4 5.762 1.968 -9.246 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.201 1.838 -10.968 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.546 0.944 -8.822 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.132 1.823 -7.389 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.880 2.546 -8.428 1.00 0.00 H new ATOM 54 N ALA A 5 4.649 3.706 -6.355 1.00 0.00 N ATOM 55 CA ALA A 5 4.971 3.593 -4.902 1.00 0.00 C ATOM 56 C ALA A 5 5.964 2.451 -4.666 1.00 0.00 C ATOM 57 O ALA A 5 6.285 1.716 -5.577 1.00 0.00 O ATOM 58 CB ALA A 5 3.634 3.289 -4.222 1.00 0.00 C ATOM 0 H ALA A 5 3.657 3.648 -6.584 1.00 0.00 H new ATOM 0 HA ALA A 5 5.432 4.500 -4.510 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.786 3.191 -3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.934 4.101 -4.417 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.228 2.358 -4.617 1.00 0.00 H new ATOM 64 N PRO A 6 6.410 2.327 -3.441 1.00 0.00 N ATOM 65 CA PRO A 6 7.362 1.244 -3.094 1.00 0.00 C ATOM 66 C PRO A 6 6.657 -0.108 -3.183 1.00 0.00 C ATOM 67 O PRO A 6 7.285 -1.146 -3.160 1.00 0.00 O ATOM 68 CB PRO A 6 7.771 1.568 -1.658 1.00 0.00 C ATOM 69 CG PRO A 6 6.640 2.380 -1.116 1.00 0.00 C ATOM 70 CD PRO A 6 6.077 3.158 -2.276 1.00 0.00 C ATOM 0 HA PRO A 6 8.222 1.185 -3.761 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.922 0.660 -1.075 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.708 2.125 -1.629 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.878 1.738 -0.674 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.986 3.051 -0.330 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.001 3.300 -2.179 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.524 4.149 -2.349 1.00 0.00 H new ATOM 78 N THR A 7 5.350 -0.093 -3.310 1.00 0.00 N ATOM 79 CA THR A 7 4.566 -1.352 -3.424 1.00 0.00 C ATOM 80 C THR A 7 4.941 -2.344 -2.330 1.00 0.00 C ATOM 81 O THR A 7 6.095 -2.661 -2.123 1.00 0.00 O ATOM 82 CB THR A 7 4.901 -1.934 -4.794 1.00 0.00 C ATOM 83 OG1 THR A 7 6.086 -1.346 -5.315 1.00 0.00 O ATOM 84 CG2 THR A 7 3.742 -1.674 -5.747 1.00 0.00 C ATOM 0 H THR A 7 4.789 0.758 -3.339 1.00 0.00 H new ATOM 0 HA THR A 7 3.500 -1.152 -3.313 1.00 0.00 H new ATOM 0 HB THR A 7 5.064 -3.007 -4.689 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.865 -1.704 -4.840 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.977 -2.088 -6.727 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.840 -2.147 -5.360 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.579 -0.600 -5.837 1.00 0.00 H new ATOM 92 N CYS A 8 3.967 -2.861 -1.646 1.00 0.00 N ATOM 93 CA CYS A 8 4.266 -3.857 -0.589 1.00 0.00 C ATOM 94 C CYS A 8 4.999 -5.023 -1.230 1.00 0.00 C ATOM 95 O CYS A 8 4.389 -5.882 -1.837 1.00 0.00 O ATOM 96 CB CYS A 8 2.913 -4.311 -0.050 1.00 0.00 C ATOM 97 SG CYS A 8 2.119 -2.947 0.837 1.00 0.00 S ATOM 0 H CYS A 8 2.980 -2.638 -1.772 1.00 0.00 H new ATOM 0 HA CYS A 8 4.887 -3.454 0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.277 -4.643 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.044 -5.163 0.617 1.00 0.00 H new ATOM 0 HG CYS A 8 1.233 -3.423 1.661 1.00 0.00 H new ATOM 102 N THR A 9 6.302 -5.047 -1.126 1.00 0.00 N ATOM 103 CA THR A 9 7.089 -6.147 -1.757 1.00 0.00 C ATOM 104 C THR A 9 6.297 -7.457 -1.713 1.00 0.00 C ATOM 105 O THR A 9 5.788 -7.850 -0.685 1.00 0.00 O ATOM 106 CB THR A 9 8.370 -6.244 -0.929 1.00 0.00 C ATOM 107 OG1 THR A 9 8.037 -6.485 0.432 1.00 0.00 O ATOM 108 CG2 THR A 9 9.148 -4.931 -1.044 1.00 0.00 C ATOM 0 H THR A 9 6.857 -4.350 -0.629 1.00 0.00 H new ATOM 0 HA THR A 9 7.307 -5.955 -2.807 1.00 0.00 H new ATOM 0 HB THR A 9 8.985 -7.064 -1.300 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.858 -6.549 0.963 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.062 -4.997 -0.454 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.402 -4.749 -2.088 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.534 -4.111 -0.671 1.00 0.00 H new ATOM 116 N TYR A 10 6.170 -8.107 -2.835 1.00 0.00 N ATOM 117 CA TYR A 10 5.391 -9.384 -2.909 1.00 0.00 C ATOM 118 C TYR A 10 5.655 -10.283 -1.689 1.00 0.00 C ATOM 119 O TYR A 10 4.809 -11.058 -1.297 1.00 0.00 O ATOM 120 CB TYR A 10 5.881 -10.046 -4.208 1.00 0.00 C ATOM 121 CG TYR A 10 5.527 -11.518 -4.230 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.316 -12.440 -3.530 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.417 -11.961 -4.958 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.993 -13.802 -3.556 1.00 0.00 C ATOM 125 CE2 TYR A 10 4.094 -13.323 -4.983 1.00 0.00 C ATOM 126 CZ TYR A 10 4.881 -14.242 -4.283 1.00 0.00 C ATOM 127 OH TYR A 10 4.562 -15.585 -4.309 1.00 0.00 O ATOM 0 H TYR A 10 6.578 -7.806 -3.720 1.00 0.00 H new ATOM 0 HA TYR A 10 4.315 -9.211 -2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.433 -9.547 -5.067 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.961 -9.926 -4.297 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.174 -12.100 -2.970 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.809 -11.252 -5.501 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.601 -14.512 -3.016 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.236 -13.664 -5.544 1.00 0.00 H new ATOM 0 HH TYR A 10 3.762 -15.721 -4.858 1.00 0.00 H new ATOM 137 N ASN A 11 6.811 -10.198 -1.089 1.00 0.00 N ATOM 138 CA ASN A 11 7.091 -11.063 0.090 1.00 0.00 C ATOM 139 C ASN A 11 6.152 -10.699 1.234 1.00 0.00 C ATOM 140 O ASN A 11 5.964 -11.462 2.160 1.00 0.00 O ATOM 141 CB ASN A 11 8.546 -10.782 0.469 1.00 0.00 C ATOM 142 CG ASN A 11 9.438 -11.910 -0.055 1.00 0.00 C ATOM 143 OD1 ASN A 11 10.321 -11.679 -0.857 1.00 0.00 O ATOM 144 ND2 ASN A 11 9.244 -13.129 0.368 1.00 0.00 N ATOM 0 H ASN A 11 7.568 -9.572 -1.362 1.00 0.00 H new ATOM 0 HA ASN A 11 6.936 -12.120 -0.127 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.864 -9.828 0.049 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.642 -10.702 1.552 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.834 -13.888 0.025 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.503 -13.323 1.041 1.00 0.00 H new ATOM 151 N GLU A 12 5.543 -9.546 1.171 1.00 0.00 N ATOM 152 CA GLU A 12 4.603 -9.156 2.250 1.00 0.00 C ATOM 153 C GLU A 12 3.493 -10.207 2.340 1.00 0.00 C ATOM 154 O GLU A 12 2.977 -10.502 3.400 1.00 0.00 O ATOM 155 CB GLU A 12 4.036 -7.798 1.827 1.00 0.00 C ATOM 156 CG GLU A 12 5.117 -6.720 1.959 1.00 0.00 C ATOM 157 CD GLU A 12 5.547 -6.599 3.423 1.00 0.00 C ATOM 158 OE1 GLU A 12 4.725 -6.198 4.229 1.00 0.00 O ATOM 159 OE2 GLU A 12 6.691 -6.911 3.711 1.00 0.00 O ATOM 0 H GLU A 12 5.657 -8.863 0.422 1.00 0.00 H new ATOM 0 HA GLU A 12 5.080 -9.091 3.228 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.682 -7.846 0.797 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.177 -7.543 2.448 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.976 -6.974 1.337 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.736 -5.763 1.601 1.00 0.00 H new ATOM 166 N CYS A 13 3.135 -10.773 1.218 1.00 0.00 N ATOM 167 CA CYS A 13 2.069 -11.811 1.190 1.00 0.00 C ATOM 168 C CYS A 13 2.676 -13.217 1.331 1.00 0.00 C ATOM 169 O CYS A 13 2.081 -14.195 0.923 1.00 0.00 O ATOM 170 CB CYS A 13 1.424 -11.637 -0.190 1.00 0.00 C ATOM 171 SG CYS A 13 2.399 -12.501 -1.451 1.00 0.00 S ATOM 0 H CYS A 13 3.543 -10.556 0.309 1.00 0.00 H new ATOM 0 HA CYS A 13 1.355 -11.704 2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.407 -12.028 -0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.355 -10.577 -0.436 1.00 0.00 H new ATOM 0 HG CYS A 13 1.654 -12.734 -2.491 1.00 0.00 H new ATOM 176 N ARG A 14 3.858 -13.323 1.885 1.00 0.00 N ATOM 177 CA ARG A 14 4.508 -14.665 2.031 1.00 0.00 C ATOM 178 C ARG A 14 3.518 -15.698 2.583 1.00 0.00 C ATOM 179 O ARG A 14 3.135 -15.653 3.736 1.00 0.00 O ATOM 180 CB ARG A 14 5.660 -14.444 3.014 1.00 0.00 C ATOM 181 CG ARG A 14 6.600 -15.651 2.980 1.00 0.00 C ATOM 182 CD ARG A 14 6.223 -16.629 4.094 1.00 0.00 C ATOM 183 NE ARG A 14 6.978 -17.874 3.781 1.00 0.00 N ATOM 184 CZ ARG A 14 7.729 -18.431 4.692 1.00 0.00 C ATOM 185 NH1 ARG A 14 8.462 -17.688 5.478 1.00 0.00 N ATOM 186 NH2 ARG A 14 7.749 -19.729 4.817 1.00 0.00 N ATOM 0 H ARG A 14 4.403 -12.538 2.243 1.00 0.00 H new ATOM 0 HA ARG A 14 4.854 -15.053 1.073 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.206 -13.537 2.753 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.270 -14.302 4.022 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.537 -16.146 2.011 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.632 -15.324 3.104 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.496 -16.237 5.074 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.149 -16.812 4.112 1.00 0.00 H new ATOM 0 HE ARG A 14 6.908 -18.292 2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.447 -16.673 5.380 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.049 -18.123 6.190 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.178 -20.309 4.203 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.336 -20.164 5.529 1.00 0.00 H new ATOM 200 N GLY A 15 3.104 -16.626 1.761 1.00 0.00 N ATOM 201 CA GLY A 15 2.139 -17.666 2.222 1.00 0.00 C ATOM 202 C GLY A 15 1.244 -18.085 1.053 1.00 0.00 C ATOM 203 O GLY A 15 1.244 -19.225 0.634 1.00 0.00 O ATOM 0 H GLY A 15 3.394 -16.708 0.787 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.677 -18.531 2.610 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.531 -17.277 3.038 1.00 0.00 H new ATOM 207 N CYS A 16 0.480 -17.165 0.524 1.00 0.00 N ATOM 208 CA CYS A 16 -0.420 -17.494 -0.618 1.00 0.00 C ATOM 209 C CYS A 16 0.393 -17.982 -1.824 1.00 0.00 C ATOM 210 O CYS A 16 1.591 -18.175 -1.738 1.00 0.00 O ATOM 211 CB CYS A 16 -1.131 -16.180 -0.942 1.00 0.00 C ATOM 212 SG CYS A 16 0.091 -14.903 -1.343 1.00 0.00 S ATOM 0 H CYS A 16 0.442 -16.195 0.837 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.121 -18.293 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.811 -16.322 -1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.735 -15.864 -0.092 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.498 -13.912 -1.944 1.00 0.00 H new ATOM 217 N ARG A 17 -0.251 -18.187 -2.945 1.00 0.00 N ATOM 218 CA ARG A 17 0.482 -18.669 -4.157 1.00 0.00 C ATOM 219 C ARG A 17 -0.035 -17.960 -5.414 1.00 0.00 C ATOM 220 O ARG A 17 -0.445 -18.594 -6.367 1.00 0.00 O ATOM 221 CB ARG A 17 0.175 -20.168 -4.240 1.00 0.00 C ATOM 222 CG ARG A 17 0.493 -20.837 -2.903 1.00 0.00 C ATOM 223 CD ARG A 17 1.041 -22.243 -3.153 1.00 0.00 C ATOM 224 NE ARG A 17 2.495 -22.047 -3.407 1.00 0.00 N ATOM 225 CZ ARG A 17 3.372 -22.524 -2.567 1.00 0.00 C ATOM 226 NH1 ARG A 17 3.770 -21.797 -1.558 1.00 0.00 N ATOM 227 NH2 ARG A 17 3.852 -23.725 -2.735 1.00 0.00 N ATOM 0 H ARG A 17 -1.252 -18.042 -3.074 1.00 0.00 H new ATOM 0 HA ARG A 17 1.551 -18.468 -4.090 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.874 -20.320 -4.493 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.764 -20.626 -5.035 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.223 -20.244 -2.352 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.405 -20.889 -2.288 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.874 -22.891 -2.293 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.551 -22.713 -4.006 1.00 0.00 H new ATOM 0 HE ARG A 17 2.805 -21.541 -4.236 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.395 -20.857 -1.427 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.456 -22.169 -0.901 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.542 -24.292 -3.524 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.538 -24.097 -2.078 1.00 0.00 H new ATOM 241 N TYR A 18 -0.028 -16.653 -5.426 1.00 0.00 N ATOM 242 CA TYR A 18 -0.528 -15.918 -6.628 1.00 0.00 C ATOM 243 C TYR A 18 0.231 -14.602 -6.811 1.00 0.00 C ATOM 244 O TYR A 18 1.346 -14.447 -6.353 1.00 0.00 O ATOM 245 CB TYR A 18 -2.006 -15.651 -6.338 1.00 0.00 C ATOM 246 CG TYR A 18 -2.724 -16.966 -6.155 1.00 0.00 C ATOM 247 CD1 TYR A 18 -3.106 -17.712 -7.275 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.006 -17.440 -4.868 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.770 -18.931 -7.112 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.669 -18.660 -4.704 1.00 0.00 C ATOM 251 CZ TYR A 18 -4.052 -19.407 -5.825 1.00 0.00 C ATOM 252 OH TYR A 18 -4.706 -20.612 -5.663 1.00 0.00 O ATOM 0 H TYR A 18 0.300 -16.064 -4.661 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.385 -16.488 -7.546 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.108 -15.040 -5.441 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.454 -15.090 -7.158 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.888 -17.345 -8.267 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.712 -16.864 -4.003 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.065 -19.505 -7.977 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.886 -19.027 -3.712 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.822 -20.795 -4.707 1.00 0.00 H new ATOM 262 N LYS A 19 -0.368 -13.654 -7.481 1.00 0.00 N ATOM 263 CA LYS A 19 0.310 -12.342 -7.702 1.00 0.00 C ATOM 264 C LYS A 19 0.079 -11.437 -6.491 1.00 0.00 C ATOM 265 O LYS A 19 -0.900 -11.578 -5.783 1.00 0.00 O ATOM 266 CB LYS A 19 -0.354 -11.755 -8.952 1.00 0.00 C ATOM 267 CG LYS A 19 -0.322 -12.781 -10.092 1.00 0.00 C ATOM 268 CD LYS A 19 0.716 -12.360 -11.133 1.00 0.00 C ATOM 269 CE LYS A 19 0.774 -13.404 -12.250 1.00 0.00 C ATOM 270 NZ LYS A 19 2.159 -13.312 -12.792 1.00 0.00 N ATOM 0 H LYS A 19 -1.301 -13.731 -7.886 1.00 0.00 H new ATOM 0 HA LYS A 19 1.388 -12.442 -7.831 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.384 -11.477 -8.730 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.163 -10.845 -9.256 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.078 -13.768 -9.699 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.306 -12.856 -10.555 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.457 -11.385 -11.546 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.695 -12.258 -10.665 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.565 -14.403 -11.868 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.033 -13.197 -13.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.276 -13.999 -13.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.327 -12.352 -13.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.842 -13.521 -12.036 1.00 0.00 H new ATOM 284 N CYS A 20 0.973 -10.519 -6.232 1.00 0.00 N ATOM 285 CA CYS A 20 0.791 -9.627 -5.048 1.00 0.00 C ATOM 286 C CYS A 20 1.068 -8.167 -5.413 1.00 0.00 C ATOM 287 O CYS A 20 1.888 -7.867 -6.258 1.00 0.00 O ATOM 288 CB CYS A 20 1.804 -10.128 -4.018 1.00 0.00 C ATOM 289 SG CYS A 20 1.521 -11.888 -3.709 1.00 0.00 S ATOM 0 H CYS A 20 1.814 -10.349 -6.783 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.231 -9.658 -4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.819 -9.969 -4.382 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.706 -9.564 -3.091 1.00 0.00 H new ATOM 0 HG CYS A 20 2.477 -12.357 -2.964 1.00 0.00 H new ATOM 294 N ARG A 21 0.383 -7.260 -4.770 1.00 0.00 N ATOM 295 CA ARG A 21 0.584 -5.810 -5.050 1.00 0.00 C ATOM 296 C ARG A 21 -0.067 -5.000 -3.937 1.00 0.00 C ATOM 297 O ARG A 21 -0.725 -5.541 -3.071 1.00 0.00 O ATOM 298 CB ARG A 21 -0.117 -5.553 -6.384 1.00 0.00 C ATOM 299 CG ARG A 21 0.839 -4.837 -7.340 1.00 0.00 C ATOM 300 CD ARG A 21 1.659 -5.871 -8.115 1.00 0.00 C ATOM 301 NE ARG A 21 1.783 -5.313 -9.490 1.00 0.00 N ATOM 302 CZ ARG A 21 2.795 -5.649 -10.242 1.00 0.00 C ATOM 303 NH1 ARG A 21 3.938 -5.032 -10.110 1.00 0.00 N ATOM 304 NH2 ARG A 21 2.666 -6.601 -11.125 1.00 0.00 N ATOM 0 H ARG A 21 -0.315 -7.465 -4.055 1.00 0.00 H new ATOM 0 HA ARG A 21 1.636 -5.529 -5.098 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.445 -6.496 -6.821 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.010 -4.948 -6.226 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.276 -4.211 -8.032 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.502 -4.177 -6.781 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.638 -6.020 -7.660 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.162 -6.841 -8.126 1.00 0.00 H new ATOM 0 HE ARG A 21 1.077 -4.668 -9.844 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.039 -4.288 -9.420 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.730 -5.294 -10.697 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.773 -7.083 -11.228 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.458 -6.863 -11.712 1.00 0.00 H new ATOM 318 N ALA A 22 0.109 -3.714 -3.947 1.00 0.00 N ATOM 319 CA ALA A 22 -0.507 -2.886 -2.881 1.00 0.00 C ATOM 320 C ALA A 22 -1.133 -1.633 -3.491 1.00 0.00 C ATOM 321 O ALA A 22 -0.733 -1.181 -4.546 1.00 0.00 O ATOM 322 CB ALA A 22 0.650 -2.535 -1.950 1.00 0.00 C ATOM 0 H ALA A 22 0.650 -3.201 -4.643 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.307 -3.401 -2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.282 -1.920 -1.128 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.087 -3.451 -1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.409 -1.983 -2.505 1.00 0.00 H new ATOM 328 N GLU A 23 -2.122 -1.078 -2.846 1.00 0.00 N ATOM 329 CA GLU A 23 -2.784 0.135 -3.407 1.00 0.00 C ATOM 330 C GLU A 23 -3.074 1.156 -2.306 1.00 0.00 C ATOM 331 O GLU A 23 -3.385 0.803 -1.185 1.00 0.00 O ATOM 332 CB GLU A 23 -4.093 -0.382 -4.008 1.00 0.00 C ATOM 333 CG GLU A 23 -4.066 -0.208 -5.526 1.00 0.00 C ATOM 334 CD GLU A 23 -3.567 -1.497 -6.180 1.00 0.00 C ATOM 335 OE1 GLU A 23 -4.284 -2.483 -6.124 1.00 0.00 O ATOM 336 OE2 GLU A 23 -2.476 -1.477 -6.726 1.00 0.00 O ATOM 0 H GLU A 23 -2.500 -1.410 -1.958 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.156 0.640 -4.141 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.230 -1.433 -3.755 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.938 0.161 -3.585 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.063 0.035 -5.892 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.416 0.624 -5.796 1.00 0.00 H new ATOM 343 N GLN A 24 -2.991 2.421 -2.624 1.00 0.00 N ATOM 344 CA GLN A 24 -3.280 3.465 -1.605 1.00 0.00 C ATOM 345 C GLN A 24 -4.789 3.625 -1.451 1.00 0.00 C ATOM 346 O GLN A 24 -5.340 4.688 -1.660 1.00 0.00 O ATOM 347 CB GLN A 24 -2.645 4.754 -2.140 1.00 0.00 C ATOM 348 CG GLN A 24 -3.220 5.084 -3.522 1.00 0.00 C ATOM 349 CD GLN A 24 -3.200 6.598 -3.734 1.00 0.00 C ATOM 350 OE1 GLN A 24 -2.320 7.281 -3.247 1.00 0.00 O ATOM 351 NE2 GLN A 24 -4.138 7.158 -4.449 1.00 0.00 N ATOM 0 H GLN A 24 -2.735 2.774 -3.546 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.880 3.209 -0.624 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.836 5.577 -1.451 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.563 4.637 -2.205 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.636 4.590 -4.298 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.240 4.708 -3.603 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.877 6.586 -4.858 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.132 8.167 -4.598 1.00 0.00 H new ATOM 360 N VAL A 25 -5.454 2.566 -1.087 1.00 0.00 N ATOM 361 CA VAL A 25 -6.935 2.618 -0.911 1.00 0.00 C ATOM 362 C VAL A 25 -7.339 3.832 -0.058 1.00 0.00 C ATOM 363 O VAL A 25 -7.147 3.834 1.141 1.00 0.00 O ATOM 364 CB VAL A 25 -7.283 1.307 -0.198 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.473 1.183 1.095 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.772 1.292 0.136 1.00 0.00 C ATOM 0 H VAL A 25 -5.032 1.656 -0.901 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.463 2.724 -1.859 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.043 0.470 -0.853 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.727 0.248 1.595 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.409 1.191 0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.706 2.021 1.752 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.022 0.360 0.643 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.007 2.134 0.787 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.352 1.371 -0.783 1.00 0.00 H new ATOM 376 N PRO A 26 -7.884 4.832 -0.710 1.00 0.00 N ATOM 377 CA PRO A 26 -8.310 6.057 0.003 1.00 0.00 C ATOM 378 C PRO A 26 -9.662 5.839 0.689 1.00 0.00 C ATOM 379 O PRO A 26 -10.526 5.153 0.175 1.00 0.00 O ATOM 380 CB PRO A 26 -8.433 7.094 -1.106 1.00 0.00 C ATOM 381 CG PRO A 26 -8.691 6.313 -2.359 1.00 0.00 C ATOM 382 CD PRO A 26 -8.150 4.917 -2.153 1.00 0.00 C ATOM 0 HA PRO A 26 -7.614 6.355 0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.247 7.790 -0.903 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.521 7.685 -1.193 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -9.759 6.281 -2.576 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.207 6.788 -3.212 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -8.870 4.162 -2.469 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.242 4.754 -2.734 1.00 0.00 H new ATOM 390 N VAL A 27 -9.853 6.423 1.841 1.00 0.00 N ATOM 391 CA VAL A 27 -11.148 6.261 2.561 1.00 0.00 C ATOM 392 C VAL A 27 -11.806 7.630 2.754 1.00 0.00 C ATOM 393 O VAL A 27 -12.997 7.789 2.577 1.00 0.00 O ATOM 394 CB VAL A 27 -10.777 5.645 3.913 1.00 0.00 C ATOM 395 CG1 VAL A 27 -12.046 5.410 4.735 1.00 0.00 C ATOM 396 CG2 VAL A 27 -10.066 4.309 3.688 1.00 0.00 C ATOM 0 H VAL A 27 -9.165 7.007 2.316 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.856 5.637 2.015 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.116 6.325 4.450 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.780 4.972 5.697 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -12.555 6.360 4.897 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.707 4.731 4.197 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.802 3.871 4.650 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.728 3.631 3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.161 4.473 3.103 1.00 0.00 H new ATOM 406 N GLU A 28 -11.033 8.620 3.116 1.00 0.00 N ATOM 407 CA GLU A 28 -11.598 9.978 3.322 1.00 0.00 C ATOM 408 C GLU A 28 -11.489 10.801 2.035 1.00 0.00 C ATOM 409 O GLU A 28 -11.092 11.949 2.053 1.00 0.00 O ATOM 410 CB GLU A 28 -10.746 10.598 4.430 1.00 0.00 C ATOM 411 CG GLU A 28 -11.102 9.954 5.772 1.00 0.00 C ATOM 412 CD GLU A 28 -12.206 10.765 6.451 1.00 0.00 C ATOM 413 OE1 GLU A 28 -13.303 10.799 5.919 1.00 0.00 O ATOM 414 OE2 GLU A 28 -11.936 11.339 7.493 1.00 0.00 O ATOM 0 H GLU A 28 -10.029 8.542 3.278 1.00 0.00 H new ATOM 0 HA GLU A 28 -12.655 9.948 3.588 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -9.688 10.451 4.214 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.916 11.674 4.475 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.433 8.927 5.618 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.221 9.912 6.412 1.00 0.00 H new ATOM 421 N GLY A 29 -11.839 10.220 0.919 1.00 0.00 N ATOM 422 CA GLY A 29 -11.756 10.964 -0.373 1.00 0.00 C ATOM 423 C GLY A 29 -10.306 11.381 -0.633 1.00 0.00 C ATOM 424 O GLY A 29 -9.388 10.603 -0.466 1.00 0.00 O ATOM 0 H GLY A 29 -12.179 9.261 0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.117 10.338 -1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.398 11.844 -0.339 1.00 0.00 H new ATOM 428 N ASN A 30 -10.093 12.607 -1.037 1.00 0.00 N ATOM 429 CA ASN A 30 -8.703 13.079 -1.304 1.00 0.00 C ATOM 430 C ASN A 30 -8.699 14.582 -1.607 1.00 0.00 C ATOM 431 O ASN A 30 -7.854 15.076 -2.330 1.00 0.00 O ATOM 432 CB ASN A 30 -8.232 12.283 -2.526 1.00 0.00 C ATOM 433 CG ASN A 30 -9.190 12.517 -3.696 1.00 0.00 C ATOM 434 OD1 ASN A 30 -9.359 13.634 -4.145 1.00 0.00 O ATOM 435 ND2 ASN A 30 -9.828 11.502 -4.213 1.00 0.00 N ATOM 0 H ASN A 30 -10.823 13.302 -1.193 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.049 12.927 -0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.223 12.588 -2.803 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.189 11.221 -2.285 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.468 11.646 -4.994 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.686 10.565 -3.836 1.00 0.00 H new ATOM 442 N ASP A 31 -9.638 15.311 -1.065 1.00 0.00 N ATOM 443 CA ASP A 31 -9.694 16.776 -1.322 1.00 0.00 C ATOM 444 C ASP A 31 -8.685 17.528 -0.441 1.00 0.00 C ATOM 445 O ASP A 31 -7.873 18.280 -0.943 1.00 0.00 O ATOM 446 CB ASP A 31 -11.126 17.187 -0.973 1.00 0.00 C ATOM 447 CG ASP A 31 -11.950 17.311 -2.257 1.00 0.00 C ATOM 448 OD1 ASP A 31 -11.408 17.786 -3.241 1.00 0.00 O ATOM 449 OD2 ASP A 31 -13.108 16.928 -2.233 1.00 0.00 O ATOM 0 H ASP A 31 -10.371 14.952 -0.453 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.438 17.016 -2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.576 16.448 -0.310 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.123 18.136 -0.437 1.00 0.00 H new ATOM 454 N PRO A 32 -8.770 17.313 0.851 1.00 0.00 N ATOM 455 CA PRO A 32 -7.850 17.999 1.791 1.00 0.00 C ATOM 456 C PRO A 32 -6.444 17.392 1.716 1.00 0.00 C ATOM 457 O PRO A 32 -6.110 16.688 0.783 1.00 0.00 O ATOM 458 CB PRO A 32 -8.480 17.750 3.158 1.00 0.00 C ATOM 459 CG PRO A 32 -9.290 16.504 2.995 1.00 0.00 C ATOM 460 CD PRO A 32 -9.712 16.428 1.550 1.00 0.00 C ATOM 0 HA PRO A 32 -7.729 19.059 1.569 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -7.717 17.626 3.927 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -9.105 18.589 3.462 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -8.705 15.627 3.271 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -10.162 16.524 3.649 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -9.655 15.407 1.172 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -10.742 16.759 1.418 1.00 0.00 H new ATOM 468 N ILE A 33 -5.619 17.666 2.694 1.00 0.00 N ATOM 469 CA ILE A 33 -4.227 17.116 2.689 1.00 0.00 C ATOM 470 C ILE A 33 -4.246 15.600 2.455 1.00 0.00 C ATOM 471 O ILE A 33 -5.279 14.963 2.533 1.00 0.00 O ATOM 472 CB ILE A 33 -3.667 17.445 4.077 1.00 0.00 C ATOM 473 CG1 ILE A 33 -2.238 16.905 4.195 1.00 0.00 C ATOM 474 CG2 ILE A 33 -4.544 16.806 5.158 1.00 0.00 C ATOM 475 CD1 ILE A 33 -1.595 17.435 5.478 1.00 0.00 C ATOM 0 H ILE A 33 -5.849 18.249 3.499 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.619 17.544 1.892 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.661 18.527 4.212 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.250 15.815 4.205 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.650 17.209 3.329 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.140 17.044 6.142 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.559 17.194 5.079 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.557 15.724 5.023 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.579 17.050 5.561 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.570 18.524 5.449 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.178 17.108 6.339 1.00 0.00 H new ATOM 487 N ASN A 34 -3.110 15.023 2.164 1.00 0.00 N ATOM 488 CA ASN A 34 -3.058 13.551 1.921 1.00 0.00 C ATOM 489 C ASN A 34 -2.635 12.813 3.194 1.00 0.00 C ATOM 490 O ASN A 34 -2.008 11.772 3.138 1.00 0.00 O ATOM 491 CB ASN A 34 -2.015 13.364 0.815 1.00 0.00 C ATOM 492 CG ASN A 34 -0.662 13.908 1.281 1.00 0.00 C ATOM 493 OD1 ASN A 34 -0.087 13.410 2.229 1.00 0.00 O ATOM 494 ND2 ASN A 34 -0.125 14.916 0.649 1.00 0.00 N ATOM 0 H ASN A 34 -2.216 15.507 2.084 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.030 13.149 1.634 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -1.925 12.308 0.562 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -2.334 13.882 -0.089 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.777 15.285 0.951 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.607 15.334 -0.147 1.00 0.00 H new ATOM 501 N SER A 35 -2.977 13.339 4.340 1.00 0.00 N ATOM 502 CA SER A 35 -2.596 12.663 5.617 1.00 0.00 C ATOM 503 C SER A 35 -3.216 11.264 5.674 1.00 0.00 C ATOM 504 O SER A 35 -2.524 10.273 5.802 1.00 0.00 O ATOM 505 CB SER A 35 -3.161 13.547 6.725 1.00 0.00 C ATOM 506 OG SER A 35 -2.092 14.058 7.510 1.00 0.00 O ATOM 0 H SER A 35 -3.503 14.206 4.448 1.00 0.00 H new ATOM 0 HA SER A 35 -1.517 12.539 5.713 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.735 14.367 6.294 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.845 12.973 7.351 1.00 0.00 H new ATOM 0 HG SER A 35 -2.452 14.628 8.222 1.00 0.00 H new ATOM 512 N ALA A 36 -4.516 11.180 5.579 1.00 0.00 N ATOM 513 CA ALA A 36 -5.190 9.851 5.623 1.00 0.00 C ATOM 514 C ALA A 36 -4.732 8.986 4.446 1.00 0.00 C ATOM 515 O ALA A 36 -3.662 9.174 3.902 1.00 0.00 O ATOM 516 CB ALA A 36 -6.684 10.161 5.515 1.00 0.00 C ATOM 0 H ALA A 36 -5.142 11.978 5.472 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.954 9.298 6.532 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.251 9.231 5.540 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.986 10.793 6.350 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.881 10.681 4.577 1.00 0.00 H new ATOM 522 N TYR A 37 -5.543 8.040 4.051 1.00 0.00 N ATOM 523 CA TYR A 37 -5.177 7.149 2.904 1.00 0.00 C ATOM 524 C TYR A 37 -3.946 6.311 3.258 1.00 0.00 C ATOM 525 O TYR A 37 -2.886 6.836 3.537 1.00 0.00 O ATOM 526 CB TYR A 37 -4.869 8.080 1.717 1.00 0.00 C ATOM 527 CG TYR A 37 -5.837 9.246 1.703 1.00 0.00 C ATOM 528 CD1 TYR A 37 -7.206 9.023 1.892 1.00 0.00 C ATOM 529 CD2 TYR A 37 -5.360 10.547 1.508 1.00 0.00 C ATOM 530 CE1 TYR A 37 -8.098 10.100 1.884 1.00 0.00 C ATOM 531 CE2 TYR A 37 -6.254 11.626 1.501 1.00 0.00 C ATOM 532 CZ TYR A 37 -7.622 11.403 1.689 1.00 0.00 C ATOM 533 OH TYR A 37 -8.501 12.469 1.685 1.00 0.00 O ATOM 0 H TYR A 37 -6.450 7.843 4.475 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.984 6.457 2.664 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.846 8.448 1.790 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.942 7.525 0.782 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -7.573 8.019 2.044 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.304 10.719 1.363 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.154 9.927 2.028 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.887 12.630 1.350 1.00 0.00 H new ATOM 0 HH TYR A 37 -9.375 12.174 2.017 1.00 0.00 H new ATOM 543 N HIS A 38 -4.080 5.010 3.249 1.00 0.00 N ATOM 544 CA HIS A 38 -2.924 4.135 3.586 1.00 0.00 C ATOM 545 C HIS A 38 -2.655 3.149 2.449 1.00 0.00 C ATOM 546 O HIS A 38 -3.385 3.088 1.479 1.00 0.00 O ATOM 547 CB HIS A 38 -3.330 3.371 4.853 1.00 0.00 C ATOM 548 CG HIS A 38 -4.820 3.142 4.887 1.00 0.00 C ATOM 549 ND1 HIS A 38 -5.394 1.950 4.469 1.00 0.00 N ATOM 550 CD2 HIS A 38 -5.862 3.940 5.287 1.00 0.00 C ATOM 551 CE1 HIS A 38 -6.724 2.065 4.627 1.00 0.00 C ATOM 552 NE2 HIS A 38 -7.065 3.258 5.122 1.00 0.00 N ATOM 0 H HIS A 38 -4.944 4.517 3.022 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.015 4.718 3.737 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.810 2.414 4.888 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.024 3.933 5.735 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -4.898 1.135 4.108 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.764 4.945 5.671 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.432 1.287 4.383 1.00 0.00 H new ATOM 560 N TYR A 39 -1.615 2.372 2.570 1.00 0.00 N ATOM 561 CA TYR A 39 -1.292 1.377 1.507 1.00 0.00 C ATOM 562 C TYR A 39 -1.501 -0.040 2.050 1.00 0.00 C ATOM 563 O TYR A 39 -1.046 -0.376 3.126 1.00 0.00 O ATOM 564 CB TYR A 39 0.185 1.611 1.174 1.00 0.00 C ATOM 565 CG TYR A 39 0.309 2.252 -0.189 1.00 0.00 C ATOM 566 CD1 TYR A 39 0.080 1.494 -1.344 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.656 3.603 -0.298 1.00 0.00 C ATOM 568 CE1 TYR A 39 0.198 2.088 -2.607 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.774 4.198 -1.559 1.00 0.00 C ATOM 570 CZ TYR A 39 0.546 3.440 -2.714 1.00 0.00 C ATOM 571 OH TYR A 39 0.662 4.026 -3.959 1.00 0.00 O ATOM 0 H TYR A 39 -0.972 2.383 3.362 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.925 1.486 0.626 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.640 2.251 1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.725 0.664 1.191 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.188 0.451 -1.261 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.833 4.188 0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 39 0.021 1.504 -3.498 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.041 5.241 -1.641 1.00 0.00 H new ATOM 0 HH TYR A 39 1.061 4.916 -3.866 1.00 0.00 H new ATOM 581 N ARG A 40 -2.185 -0.872 1.313 1.00 0.00 N ATOM 582 CA ARG A 40 -2.426 -2.269 1.787 1.00 0.00 C ATOM 583 C ARG A 40 -1.818 -3.270 0.802 1.00 0.00 C ATOM 584 O ARG A 40 -1.808 -3.047 -0.392 1.00 0.00 O ATOM 585 CB ARG A 40 -3.950 -2.426 1.851 1.00 0.00 C ATOM 586 CG ARG A 40 -4.591 -1.856 0.581 1.00 0.00 C ATOM 587 CD ARG A 40 -5.997 -2.437 0.409 1.00 0.00 C ATOM 588 NE ARG A 40 -6.176 -2.581 -1.063 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.331 -2.947 -1.547 1.00 0.00 C ATOM 590 NH1 ARG A 40 -8.432 -2.452 -1.054 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.383 -3.808 -2.527 1.00 0.00 N ATOM 0 H ARG A 40 -2.588 -0.647 0.403 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.966 -2.457 2.757 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.211 -3.479 1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.340 -1.910 2.728 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.641 -0.769 0.643 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.978 -2.098 -0.287 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.092 -3.398 0.914 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.752 -1.777 0.836 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.396 -2.393 -1.692 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.391 -1.778 -0.289 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.335 -2.739 -1.433 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.521 -4.194 -2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.285 -4.095 -2.906 1.00 0.00 H new ATOM 605 N CYS A 41 -1.308 -4.370 1.297 1.00 0.00 N ATOM 606 CA CYS A 41 -0.691 -5.390 0.402 1.00 0.00 C ATOM 607 C CYS A 41 -1.714 -6.491 0.102 1.00 0.00 C ATOM 608 O CYS A 41 -2.255 -7.103 1.004 1.00 0.00 O ATOM 609 CB CYS A 41 0.502 -5.971 1.184 1.00 0.00 C ATOM 610 SG CYS A 41 1.127 -4.786 2.414 1.00 0.00 S ATOM 0 H CYS A 41 -1.294 -4.604 2.290 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.371 -4.962 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.198 -6.891 1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.301 -6.234 0.490 1.00 0.00 H new ATOM 0 HG CYS A 41 1.987 -3.989 1.851 1.00 0.00 H new ATOM 615 N VAL A 42 -2.000 -6.744 -1.151 1.00 0.00 N ATOM 616 CA VAL A 42 -2.999 -7.792 -1.484 1.00 0.00 C ATOM 617 C VAL A 42 -2.395 -8.864 -2.394 1.00 0.00 C ATOM 618 O VAL A 42 -1.463 -8.617 -3.134 1.00 0.00 O ATOM 619 CB VAL A 42 -4.110 -7.049 -2.217 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.860 -6.147 -1.236 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.515 -6.197 -3.345 1.00 0.00 C ATOM 0 H VAL A 42 -1.584 -6.269 -1.952 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.354 -8.308 -0.592 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.801 -7.775 -2.644 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.654 -5.617 -1.763 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.294 -6.755 -0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.167 -5.425 -0.803 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.316 -5.670 -3.864 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.816 -5.473 -2.925 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.989 -6.842 -4.049 1.00 0.00 H new ATOM 631 N CYS A 43 -2.931 -10.054 -2.341 1.00 0.00 N ATOM 632 CA CYS A 43 -2.417 -11.153 -3.191 1.00 0.00 C ATOM 633 C CYS A 43 -3.529 -11.691 -4.097 1.00 0.00 C ATOM 634 O CYS A 43 -4.360 -12.472 -3.676 1.00 0.00 O ATOM 635 CB CYS A 43 -1.967 -12.227 -2.206 1.00 0.00 C ATOM 636 SG CYS A 43 -1.251 -13.619 -3.115 1.00 0.00 S ATOM 0 H CYS A 43 -3.712 -10.309 -1.736 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.608 -10.827 -3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.233 -11.815 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.814 -12.566 -1.609 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.557 -14.358 -2.301 1.00 0.00 H new ATOM 641 N HIS A 44 -3.547 -11.284 -5.337 1.00 0.00 N ATOM 642 CA HIS A 44 -4.602 -11.779 -6.270 1.00 0.00 C ATOM 643 C HIS A 44 -3.963 -12.607 -7.386 1.00 0.00 C ATOM 644 O HIS A 44 -2.757 -12.701 -7.488 1.00 0.00 O ATOM 645 CB HIS A 44 -5.260 -10.524 -6.846 1.00 0.00 C ATOM 646 CG HIS A 44 -5.778 -9.663 -5.726 1.00 0.00 C ATOM 647 ND1 HIS A 44 -6.364 -10.199 -4.592 1.00 0.00 N ATOM 648 CD2 HIS A 44 -5.802 -8.301 -5.553 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.714 -9.175 -3.792 1.00 0.00 C ATOM 650 NE2 HIS A 44 -6.393 -7.995 -4.330 1.00 0.00 N ATOM 0 H HIS A 44 -2.878 -10.631 -5.745 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.328 -12.418 -5.767 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.539 -9.966 -7.443 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -6.077 -10.803 -7.511 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.421 -7.577 -6.258 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.195 -9.293 -2.832 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.548 -7.069 -3.931 1.00 0.00 H new ATOM 658 N ARG A 45 -4.764 -13.210 -8.221 1.00 0.00 N ATOM 659 CA ARG A 45 -4.207 -14.032 -9.328 1.00 0.00 C ATOM 660 C ARG A 45 -3.800 -13.134 -10.500 1.00 0.00 C ATOM 661 O ARG A 45 -4.097 -11.952 -10.446 1.00 0.00 O ATOM 662 CB ARG A 45 -5.342 -14.973 -9.737 1.00 0.00 C ATOM 663 CG ARG A 45 -4.864 -15.898 -10.860 1.00 0.00 C ATOM 664 CD ARG A 45 -5.330 -15.349 -12.210 1.00 0.00 C ATOM 665 NE ARG A 45 -4.420 -15.973 -13.212 1.00 0.00 N ATOM 666 CZ ARG A 45 -3.321 -15.365 -13.562 1.00 0.00 C ATOM 667 NH1 ARG A 45 -3.369 -14.148 -14.032 1.00 0.00 N ATOM 668 NH2 ARG A 45 -2.172 -15.972 -13.441 1.00 0.00 N ATOM 669 OXT ARG A 45 -3.196 -13.644 -11.431 1.00 0.00 O ATOM 0 H ARG A 45 -5.782 -13.168 -8.183 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.315 -14.581 -9.026 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.666 -15.563 -8.879 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.204 -14.396 -10.070 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.777 -15.975 -10.843 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.258 -16.903 -10.709 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.370 -15.610 -12.405 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -5.263 -14.261 -12.239 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.657 -16.876 -13.624 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.266 -13.672 -14.125 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.509 -13.673 -14.306 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.134 -16.922 -13.073 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.312 -15.496 -13.715 1.00 0.00 H new TER 683 ARG A 45