USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 265 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 Single : A 1 GLU N :NH3+ -174:sc= -13.3! (180deg=-13.9!) USER MOD Single : A 4 SER OG : rot -60:sc= 1.1 USER MOD Single : A 10 ASN :FLIP amide:sc= -4.52! C(o=-6.5!,f=-4.5!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 156:sc= -0.13 USER MOD Single : A 21 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0088) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.353 USER MOD Single : A 33 ASN : amide:sc= -14.2! C(o=-14!,f=-29!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.168 USER MOD Single : A 42 ASN :FLIP amide:sc= -39.9! C(o=-45!,f=-40!) USER MOD Single : A 44 HIS : no HE2:sc= -70.3! C(o=-70!,f=-75!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 138:sc= 0.473 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.380 -5.318 0.475 1.00 0.00 N ATOM 2 CA GLU A 1 10.692 -4.146 -0.035 1.00 0.00 C ATOM 3 C GLU A 1 10.789 -4.095 -1.561 1.00 0.00 C ATOM 4 O GLU A 1 9.820 -4.391 -2.259 1.00 0.00 O ATOM 5 CB GLU A 1 11.249 -2.866 0.592 1.00 0.00 C ATOM 6 CG GLU A 1 11.007 -2.845 2.103 1.00 0.00 C ATOM 7 CD GLU A 1 12.315 -3.049 2.870 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.535 -4.124 3.447 1.00 0.00 O ATOM 9 OE2 GLU A 1 13.119 -2.040 2.854 1.00 0.00 O ATOM 0 H1 GLU A 1 11.221 -5.396 1.500 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.014 -6.169 0.002 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.399 -5.231 0.289 1.00 0.00 H new ATOM 0 HA GLU A 1 9.640 -4.219 0.241 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.318 -2.793 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 1 10.778 -1.997 0.133 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.557 -1.894 2.390 1.00 0.00 H new ATOM 0 HG3 GLU A 1 10.297 -3.627 2.372 1.00 0.00 H new ATOM 15 N CYS A 2 11.968 -3.718 -2.036 1.00 0.00 N ATOM 16 CA CYS A 2 12.203 -3.624 -3.466 1.00 0.00 C ATOM 17 C CYS A 2 11.413 -4.738 -4.157 1.00 0.00 C ATOM 18 O CYS A 2 10.915 -4.553 -5.266 1.00 0.00 O ATOM 19 CB CYS A 2 13.695 -3.692 -3.799 1.00 0.00 C ATOM 20 SG CYS A 2 14.288 -2.390 -4.939 1.00 0.00 S ATOM 0 H CYS A 2 12.770 -3.474 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 2 11.859 -2.656 -3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 2 14.263 -3.629 -2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.911 -4.666 -4.239 1.00 0.00 H new ATOM 24 N GLU A 3 11.323 -5.868 -3.472 1.00 0.00 N ATOM 25 CA GLU A 3 10.603 -7.011 -4.005 1.00 0.00 C ATOM 26 C GLU A 3 10.418 -8.076 -2.922 1.00 0.00 C ATOM 27 O GLU A 3 10.499 -9.272 -3.201 1.00 0.00 O ATOM 28 CB GLU A 3 11.319 -7.591 -5.227 1.00 0.00 C ATOM 29 CG GLU A 3 10.319 -8.184 -6.220 1.00 0.00 C ATOM 30 CD GLU A 3 10.251 -7.346 -7.498 1.00 0.00 C ATOM 31 OE1 GLU A 3 10.851 -7.719 -8.517 1.00 0.00 O ATOM 32 OE2 GLU A 3 9.543 -6.271 -7.407 1.00 0.00 O ATOM 0 H GLU A 3 11.737 -6.016 -2.552 1.00 0.00 H new ATOM 0 HA GLU A 3 9.618 -6.674 -4.328 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.902 -6.810 -5.715 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.021 -8.362 -4.909 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.608 -9.206 -6.466 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.332 -8.234 -5.761 1.00 0.00 H new ATOM 38 N SER A 4 10.175 -7.603 -1.709 1.00 0.00 N ATOM 39 CA SER A 4 9.979 -8.499 -0.582 1.00 0.00 C ATOM 40 C SER A 4 10.231 -7.754 0.730 1.00 0.00 C ATOM 41 O SER A 4 11.252 -7.967 1.383 1.00 0.00 O ATOM 42 CB SER A 4 10.894 -9.720 -0.683 1.00 0.00 C ATOM 43 OG SER A 4 11.232 -10.243 0.599 1.00 0.00 O ATOM 0 H SER A 4 10.109 -6.611 -1.482 1.00 0.00 H new ATOM 0 HA SER A 4 8.947 -8.850 -0.600 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.402 -10.494 -1.272 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.805 -9.447 -1.215 1.00 0.00 H new ATOM 0 HG SER A 4 11.693 -9.554 1.122 1.00 0.00 H new ATOM 48 N GLY A 5 9.284 -6.894 1.077 1.00 0.00 N ATOM 49 CA GLY A 5 9.391 -6.116 2.300 1.00 0.00 C ATOM 50 C GLY A 5 8.381 -4.968 2.309 1.00 0.00 C ATOM 51 O GLY A 5 8.345 -4.159 1.382 1.00 0.00 O ATOM 0 H GLY A 5 8.439 -6.719 0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.221 -6.761 3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.401 -5.717 2.394 1.00 0.00 H new ATOM 55 N PRO A 6 7.562 -4.931 3.394 1.00 0.00 N ATOM 56 CA PRO A 6 6.553 -3.895 3.535 1.00 0.00 C ATOM 57 C PRO A 6 7.189 -2.561 3.928 1.00 0.00 C ATOM 58 O PRO A 6 8.173 -2.531 4.665 1.00 0.00 O ATOM 59 CB PRO A 6 5.590 -4.425 4.585 1.00 0.00 C ATOM 60 CG PRO A 6 6.340 -5.520 5.325 1.00 0.00 C ATOM 61 CD PRO A 6 7.574 -5.872 4.510 1.00 0.00 C ATOM 0 HA PRO A 6 6.030 -3.687 2.602 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.282 -3.633 5.268 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.684 -4.817 4.122 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.624 -5.182 6.321 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.705 -6.397 5.455 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.483 -5.771 5.104 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.536 -6.903 4.159 1.00 0.00 H new ATOM 66 N CYS A 7 6.601 -1.488 3.417 1.00 0.00 N ATOM 67 CA CYS A 7 7.099 -0.154 3.705 1.00 0.00 C ATOM 68 C CYS A 7 7.935 0.315 2.512 1.00 0.00 C ATOM 69 O CYS A 7 9.152 0.451 2.618 1.00 0.00 O ATOM 70 CB CYS A 7 7.896 -0.117 5.010 1.00 0.00 C ATOM 71 SG CYS A 7 7.025 -0.809 6.462 1.00 0.00 S ATOM 0 H CYS A 7 5.785 -1.516 2.806 1.00 0.00 H new ATOM 0 HA CYS A 7 6.260 0.527 3.849 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.826 -0.666 4.867 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.166 0.917 5.225 1.00 0.00 H new ATOM 75 N CYS A 8 7.247 0.549 1.404 1.00 0.00 N ATOM 76 CA CYS A 8 7.910 1.000 0.193 1.00 0.00 C ATOM 77 C CYS A 8 6.908 0.923 -0.962 1.00 0.00 C ATOM 78 O CYS A 8 6.360 -0.142 -1.242 1.00 0.00 O ATOM 79 CB CYS A 8 9.175 0.190 -0.095 1.00 0.00 C ATOM 80 SG CYS A 8 9.060 -0.927 -1.540 1.00 0.00 S ATOM 0 H CYS A 8 6.237 0.435 1.320 1.00 0.00 H new ATOM 0 HA CYS A 8 8.239 2.032 0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.003 0.881 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.418 -0.403 0.787 1.00 0.00 H new ATOM 84 N ARG A 9 6.699 2.065 -1.599 1.00 0.00 N ATOM 85 CA ARG A 9 5.772 2.139 -2.716 1.00 0.00 C ATOM 86 C ARG A 9 6.350 1.416 -3.934 1.00 0.00 C ATOM 87 O ARG A 9 5.684 1.292 -4.960 1.00 0.00 O ATOM 88 CB ARG A 9 5.473 3.593 -3.087 1.00 0.00 C ATOM 89 CG ARG A 9 6.643 4.506 -2.712 1.00 0.00 C ATOM 90 CD ARG A 9 6.404 5.170 -1.353 1.00 0.00 C ATOM 91 NE ARG A 9 6.273 4.136 -0.303 1.00 0.00 N ATOM 92 CZ ARG A 9 5.095 3.614 0.103 1.00 0.00 C ATOM 93 NH1 ARG A 9 3.936 4.025 -0.455 1.00 0.00 N ATOM 94 NH2 ARG A 9 5.094 2.696 1.051 1.00 0.00 N ATOM 0 H ARG A 9 7.155 2.946 -1.364 1.00 0.00 H new ATOM 0 HA ARG A 9 4.844 1.656 -2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.278 3.666 -4.157 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.570 3.924 -2.575 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.566 3.927 -2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.772 5.271 -3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.231 5.839 -1.115 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.501 5.779 -1.390 1.00 0.00 H new ATOM 0 HE ARG A 9 7.125 3.796 0.142 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.946 4.734 -1.188 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.050 3.626 -0.143 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.974 2.391 1.466 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.213 2.292 1.369 1.00 0.00 H new ATOM 104 N ASN A 10 7.584 0.959 -3.780 1.00 0.00 N ATOM 105 CA ASN A 10 8.260 0.253 -4.855 1.00 0.00 C ATOM 106 C ASN A 10 9.611 -0.260 -4.353 1.00 0.00 C ATOM 107 O ASN A 10 10.012 -1.379 -4.670 1.00 0.00 O ATOM 108 CB ASN A 10 8.518 1.178 -6.046 1.00 0.00 C ATOM 109 CG ASN A 10 7.869 2.545 -5.829 1.00 0.00 C ATOM 110 OD1 ASN A 10 8.421 3.257 -4.850 1.00 0.00 O flip ATOM 111 ND2 ASN A 10 6.929 2.930 -6.505 1.00 0.00 N flip ATOM 0 H ASN A 10 8.133 1.064 -2.927 1.00 0.00 H new ATOM 0 HA ASN A 10 7.620 -0.571 -5.171 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.591 1.300 -6.190 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.124 0.724 -6.955 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.552 2.333 -7.242 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.520 3.848 -6.333 1.00 0.00 H new ATOM 117 N CYS A 11 10.277 0.583 -3.578 1.00 0.00 N ATOM 118 CA CYS A 11 11.575 0.230 -3.028 1.00 0.00 C ATOM 119 C CYS A 11 12.089 1.416 -2.209 1.00 0.00 C ATOM 120 O CYS A 11 13.288 1.688 -2.190 1.00 0.00 O ATOM 121 CB CYS A 11 12.560 -0.177 -4.124 1.00 0.00 C ATOM 122 SG CYS A 11 14.150 -0.850 -3.516 1.00 0.00 S ATOM 0 H CYS A 11 9.942 1.510 -3.318 1.00 0.00 H new ATOM 0 HA CYS A 11 11.474 -0.640 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.085 -0.924 -4.761 1.00 0.00 H new ATOM 0 HB3 CYS A 11 12.765 0.692 -4.750 1.00 0.00 H new ATOM 126 N LYS A 12 11.156 2.091 -1.554 1.00 0.00 N ATOM 127 CA LYS A 12 11.499 3.241 -0.736 1.00 0.00 C ATOM 128 C LYS A 12 10.690 3.199 0.562 1.00 0.00 C ATOM 129 O LYS A 12 11.127 2.611 1.550 1.00 0.00 O ATOM 130 CB LYS A 12 11.320 4.536 -1.530 1.00 0.00 C ATOM 131 CG LYS A 12 12.651 5.276 -1.680 1.00 0.00 C ATOM 132 CD LYS A 12 12.436 6.791 -1.706 1.00 0.00 C ATOM 133 CE LYS A 12 13.682 7.530 -1.215 1.00 0.00 C ATOM 134 NZ LYS A 12 13.534 7.905 0.209 1.00 0.00 N ATOM 0 H LYS A 12 10.162 1.863 -1.573 1.00 0.00 H new ATOM 0 HA LYS A 12 12.552 3.208 -0.457 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.913 4.309 -2.515 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.597 5.178 -1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.312 5.013 -0.855 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.146 4.959 -2.598 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.195 7.110 -2.720 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.583 7.052 -1.079 1.00 0.00 H new ATOM 0 HE2 LYS A 12 14.561 6.897 -1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.843 8.424 -1.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.388 8.406 0.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.707 8.526 0.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.402 7.047 0.782 1.00 0.00 H new ATOM 143 N PHE A 13 9.526 3.828 0.516 1.00 0.00 N ATOM 144 CA PHE A 13 8.651 3.870 1.676 1.00 0.00 C ATOM 145 C PHE A 13 8.022 5.255 1.839 1.00 0.00 C ATOM 146 O PHE A 13 8.721 6.267 1.805 1.00 0.00 O ATOM 147 CB PHE A 13 9.518 3.570 2.900 1.00 0.00 C ATOM 148 CG PHE A 13 8.896 4.010 4.227 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.676 3.538 4.596 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.562 4.876 5.037 1.00 0.00 C ATOM 151 CE1 PHE A 13 7.097 3.947 5.827 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.985 5.285 6.268 1.00 0.00 C ATOM 153 CZ PHE A 13 7.765 4.812 6.637 1.00 0.00 C ATOM 0 H PHE A 13 9.167 4.313 -0.306 1.00 0.00 H new ATOM 0 HA PHE A 13 7.845 3.146 1.560 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.714 2.498 2.940 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.481 4.066 2.780 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.146 2.851 3.953 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.531 5.253 4.744 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.128 3.572 6.120 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.515 5.972 6.911 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.326 5.123 7.573 1.00 0.00 H new ATOM 162 N LEU A 14 6.708 5.256 2.013 1.00 0.00 N ATOM 163 CA LEU A 14 5.977 6.501 2.182 1.00 0.00 C ATOM 164 C LEU A 14 5.856 6.818 3.673 1.00 0.00 C ATOM 165 O LEU A 14 6.644 7.594 4.213 1.00 0.00 O ATOM 166 CB LEU A 14 4.632 6.434 1.455 1.00 0.00 C ATOM 167 CG LEU A 14 4.078 7.766 0.945 1.00 0.00 C ATOM 168 CD1 LEU A 14 3.875 8.752 2.096 1.00 0.00 C ATOM 169 CD2 LEU A 14 4.971 8.344 -0.156 1.00 0.00 C ATOM 0 H LEU A 14 6.131 4.415 2.041 1.00 0.00 H new ATOM 0 HA LEU A 14 6.520 7.328 1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.733 5.757 0.607 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.898 5.993 2.130 1.00 0.00 H new ATOM 0 HG LEU A 14 3.099 7.583 0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.481 9.690 1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.170 8.333 2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.829 8.937 2.589 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.556 9.291 -0.502 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.974 8.510 0.238 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.020 7.643 -0.990 1.00 0.00 H new ATOM 180 N LYS A 15 4.863 6.203 4.298 1.00 0.00 N ATOM 181 CA LYS A 15 4.629 6.410 5.717 1.00 0.00 C ATOM 182 C LYS A 15 3.444 5.552 6.164 1.00 0.00 C ATOM 183 O LYS A 15 2.290 5.934 5.977 1.00 0.00 O ATOM 184 CB LYS A 15 4.458 7.900 6.020 1.00 0.00 C ATOM 185 CG LYS A 15 3.315 8.498 5.198 1.00 0.00 C ATOM 186 CD LYS A 15 2.397 9.352 6.075 1.00 0.00 C ATOM 187 CE LYS A 15 1.094 8.612 6.387 1.00 0.00 C ATOM 188 NZ LYS A 15 0.053 9.562 6.837 1.00 0.00 N ATOM 0 H LYS A 15 4.211 5.561 3.848 1.00 0.00 H new ATOM 0 HA LYS A 15 5.494 6.088 6.297 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.258 8.038 7.083 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.385 8.429 5.799 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.723 9.107 4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.739 7.698 4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.908 9.605 7.004 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.174 10.291 5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.750 8.080 5.500 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.270 7.864 7.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.824 9.043 7.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.377 10.051 7.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.127 10.260 6.088 1.00 0.00 H new ATOM 197 N GLU A 16 3.769 4.407 6.748 1.00 0.00 N ATOM 198 CA GLU A 16 2.747 3.492 7.223 1.00 0.00 C ATOM 199 C GLU A 16 1.358 4.110 7.048 1.00 0.00 C ATOM 200 O GLU A 16 0.751 4.568 8.015 1.00 0.00 O ATOM 201 CB GLU A 16 2.993 3.103 8.682 1.00 0.00 C ATOM 202 CG GLU A 16 4.096 2.048 8.789 1.00 0.00 C ATOM 203 CD GLU A 16 4.357 1.674 10.250 1.00 0.00 C ATOM 204 OE1 GLU A 16 3.746 0.726 10.766 1.00 0.00 O ATOM 205 OE2 GLU A 16 5.231 2.406 10.852 1.00 0.00 O ATOM 0 H GLU A 16 4.727 4.093 6.903 1.00 0.00 H new ATOM 0 HA GLU A 16 2.797 2.582 6.625 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.273 3.987 9.256 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.072 2.717 9.120 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.809 1.159 8.228 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.013 2.428 8.338 1.00 0.00 H new ATOM 211 N GLY A 17 0.895 4.103 5.806 1.00 0.00 N ATOM 212 CA GLY A 17 -0.412 4.658 5.492 1.00 0.00 C ATOM 213 C GLY A 17 -0.808 4.344 4.049 1.00 0.00 C ATOM 214 O GLY A 17 -1.927 3.905 3.790 1.00 0.00 O ATOM 0 H GLY A 17 1.401 3.722 5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.158 4.250 6.174 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.398 5.737 5.643 1.00 0.00 H new ATOM 218 N THR A 18 0.133 4.578 3.145 1.00 0.00 N ATOM 219 CA THR A 18 -0.104 4.325 1.735 1.00 0.00 C ATOM 220 C THR A 18 -1.004 3.102 1.556 1.00 0.00 C ATOM 221 O THR A 18 -0.828 2.093 2.238 1.00 0.00 O ATOM 222 CB THR A 18 1.254 4.187 1.045 1.00 0.00 C ATOM 223 OG1 THR A 18 2.193 4.208 2.117 1.00 0.00 O ATOM 224 CG2 THR A 18 1.616 5.417 0.210 1.00 0.00 C ATOM 0 H THR A 18 1.061 4.940 3.363 1.00 0.00 H new ATOM 0 HA THR A 18 -0.639 5.153 1.269 1.00 0.00 H new ATOM 0 HB THR A 18 1.247 3.304 0.406 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.017 3.756 1.839 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.589 5.266 -0.257 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.862 5.567 -0.562 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.656 6.295 0.854 1.00 0.00 H new ATOM 232 N ILE A 19 -1.949 3.231 0.637 1.00 0.00 N ATOM 233 CA ILE A 19 -2.878 2.148 0.360 1.00 0.00 C ATOM 234 C ILE A 19 -2.675 1.663 -1.077 1.00 0.00 C ATOM 235 O ILE A 19 -2.823 2.434 -2.023 1.00 0.00 O ATOM 236 CB ILE A 19 -4.313 2.581 0.665 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.282 2.054 -0.394 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.405 4.100 0.822 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.198 3.169 -0.902 1.00 0.00 C ATOM 0 H ILE A 19 -2.092 4.069 0.074 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.680 1.300 1.015 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.608 2.140 1.617 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.721 1.631 -1.227 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.883 1.248 0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.436 4.382 1.038 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.762 4.421 1.641 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.084 4.581 -0.102 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.877 2.768 -1.654 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.775 3.573 -0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.595 3.962 -1.344 1.00 0.00 H new ATOM 250 N CYS A 20 -2.338 0.386 -1.195 1.00 0.00 N ATOM 251 CA CYS A 20 -2.113 -0.210 -2.500 1.00 0.00 C ATOM 252 C CYS A 20 -2.859 0.623 -3.544 1.00 0.00 C ATOM 253 O CYS A 20 -2.264 1.474 -4.204 1.00 0.00 O ATOM 254 CB CYS A 20 -2.540 -1.680 -2.531 1.00 0.00 C ATOM 255 SG CYS A 20 -2.977 -2.318 -4.189 1.00 0.00 S ATOM 0 H CYS A 20 -2.216 -0.251 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.047 -0.204 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.731 -2.287 -2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.397 -1.809 -1.870 1.00 0.00 H new ATOM 259 N LYS A 21 -4.149 0.347 -3.662 1.00 0.00 N ATOM 260 CA LYS A 21 -4.983 1.062 -4.616 1.00 0.00 C ATOM 261 C LYS A 21 -6.429 1.068 -4.117 1.00 0.00 C ATOM 262 O LYS A 21 -7.153 0.089 -4.288 1.00 0.00 O ATOM 263 CB LYS A 21 -4.818 0.471 -6.018 1.00 0.00 C ATOM 264 CG LYS A 21 -3.515 0.948 -6.663 1.00 0.00 C ATOM 265 CD LYS A 21 -3.289 0.263 -8.012 1.00 0.00 C ATOM 266 CE LYS A 21 -4.076 0.963 -9.122 1.00 0.00 C ATOM 267 NZ LYS A 21 -3.371 2.188 -9.563 1.00 0.00 N ATOM 0 H LYS A 21 -4.638 -0.361 -3.114 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.668 2.103 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.823 -0.617 -5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.664 0.761 -6.641 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.547 2.029 -6.801 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.677 0.736 -5.999 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.226 0.271 -8.254 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.594 -0.782 -7.949 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.205 0.286 -9.967 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.073 1.219 -8.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.064 2.882 -9.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.845 2.593 -8.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.708 1.951 -10.328 1.00 0.00 H new ATOM 276 N ARG A 22 -6.807 2.184 -3.510 1.00 0.00 N ATOM 277 CA ARG A 22 -8.154 2.331 -2.987 1.00 0.00 C ATOM 278 C ARG A 22 -9.181 1.873 -4.025 1.00 0.00 C ATOM 279 O ARG A 22 -9.662 2.676 -4.823 1.00 0.00 O ATOM 280 CB ARG A 22 -8.440 3.784 -2.603 1.00 0.00 C ATOM 281 CG ARG A 22 -9.932 4.102 -2.731 1.00 0.00 C ATOM 282 CD ARG A 22 -10.702 3.620 -1.499 1.00 0.00 C ATOM 283 NE ARG A 22 -10.035 4.097 -0.267 1.00 0.00 N ATOM 284 CZ ARG A 22 -10.525 5.069 0.531 1.00 0.00 C ATOM 285 NH1 ARG A 22 -11.691 5.679 0.230 1.00 0.00 N ATOM 286 NH2 ARG A 22 -9.845 5.416 1.607 1.00 0.00 N ATOM 0 H ARG A 22 -6.204 2.994 -3.369 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.233 1.709 -2.095 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.113 3.964 -1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.866 4.453 -3.244 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.070 5.176 -2.853 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.334 3.625 -3.625 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.727 3.989 -1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.755 2.531 -1.496 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.150 3.664 -0.005 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.208 5.406 -0.606 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.055 6.413 0.838 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.963 4.952 1.825 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.201 6.149 2.221 1.00 0.00 H new ATOM 296 N ALA A 23 -9.485 0.584 -3.980 1.00 0.00 N ATOM 297 CA ALA A 23 -10.446 0.010 -4.907 1.00 0.00 C ATOM 298 C ALA A 23 -11.841 0.552 -4.590 1.00 0.00 C ATOM 299 O ALA A 23 -12.311 1.484 -5.242 1.00 0.00 O ATOM 300 CB ALA A 23 -10.382 -1.517 -4.827 1.00 0.00 C ATOM 0 H ALA A 23 -9.083 -0.079 -3.317 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.207 0.294 -5.932 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.103 -1.948 -5.522 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.379 -1.853 -5.089 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.619 -1.838 -3.813 1.00 0.00 H new ATOM 306 N ARG A 24 -12.464 -0.053 -3.590 1.00 0.00 N ATOM 307 CA ARG A 24 -13.796 0.358 -3.179 1.00 0.00 C ATOM 308 C ARG A 24 -14.136 1.725 -3.774 1.00 0.00 C ATOM 309 O ARG A 24 -15.247 1.935 -4.261 1.00 0.00 O ATOM 310 CB ARG A 24 -13.903 0.430 -1.655 1.00 0.00 C ATOM 311 CG ARG A 24 -13.608 1.845 -1.151 1.00 0.00 C ATOM 312 CD ARG A 24 -13.802 1.940 0.363 1.00 0.00 C ATOM 313 NE ARG A 24 -12.521 1.677 1.056 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.317 1.885 2.374 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.311 2.361 3.154 1.00 0.00 N ATOM 316 NH2 ARG A 24 -11.132 1.616 2.889 1.00 0.00 N ATOM 0 H ARG A 24 -12.071 -0.825 -3.052 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.502 -0.387 -3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.903 0.130 -1.342 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.203 -0.274 -1.204 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.585 2.120 -1.408 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.265 2.557 -1.651 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.172 2.930 0.629 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.554 1.221 0.687 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.744 1.316 0.503 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.224 2.566 2.748 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.149 2.515 4.149 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.387 1.256 2.293 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.962 1.768 3.883 1.00 0.00 H new ATOM 326 N GLY A 25 -13.161 2.620 -3.714 1.00 0.00 N ATOM 327 CA GLY A 25 -13.344 3.962 -4.241 1.00 0.00 C ATOM 328 C GLY A 25 -12.267 4.297 -5.274 1.00 0.00 C ATOM 329 O GLY A 25 -12.319 3.822 -6.408 1.00 0.00 O ATOM 0 H GLY A 25 -12.242 2.442 -3.309 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.330 4.046 -4.698 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.308 4.685 -3.426 1.00 0.00 H new ATOM 333 N ASP A 26 -11.315 5.113 -4.846 1.00 0.00 N ATOM 334 CA ASP A 26 -10.226 5.517 -5.718 1.00 0.00 C ATOM 335 C ASP A 26 -8.892 5.128 -5.077 1.00 0.00 C ATOM 336 O ASP A 26 -8.519 5.667 -4.037 1.00 0.00 O ATOM 337 CB ASP A 26 -10.224 7.032 -5.931 1.00 0.00 C ATOM 338 CG ASP A 26 -9.833 7.488 -7.338 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.705 7.949 -7.570 1.00 0.00 O ATOM 340 OD2 ASP A 26 -10.753 7.350 -8.232 1.00 0.00 O ATOM 0 H ASP A 26 -11.276 5.506 -3.905 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.360 5.018 -6.678 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.218 7.417 -5.704 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.537 7.483 -5.215 1.00 0.00 H new ATOM 345 N ASP A 27 -8.211 4.195 -5.725 1.00 0.00 N ATOM 346 CA ASP A 27 -6.926 3.728 -5.230 1.00 0.00 C ATOM 347 C ASP A 27 -6.132 4.917 -4.685 1.00 0.00 C ATOM 348 O ASP A 27 -6.236 6.027 -5.202 1.00 0.00 O ATOM 349 CB ASP A 27 -6.106 3.086 -6.351 1.00 0.00 C ATOM 350 CG ASP A 27 -5.287 4.064 -7.196 1.00 0.00 C ATOM 351 OD1 ASP A 27 -4.092 4.277 -6.947 1.00 0.00 O ATOM 352 OD2 ASP A 27 -5.935 4.627 -8.159 1.00 0.00 O ATOM 0 H ASP A 27 -8.524 3.750 -6.588 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.112 2.990 -4.450 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.429 2.354 -5.911 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.783 2.540 -7.008 1.00 0.00 H new ATOM 357 N MET A 28 -5.357 4.641 -3.646 1.00 0.00 N ATOM 358 CA MET A 28 -4.545 5.673 -3.024 1.00 0.00 C ATOM 359 C MET A 28 -3.067 5.498 -3.381 1.00 0.00 C ATOM 360 O MET A 28 -2.601 6.029 -4.387 1.00 0.00 O ATOM 361 CB MET A 28 -4.715 5.610 -1.505 1.00 0.00 C ATOM 362 CG MET A 28 -6.134 6.008 -1.095 1.00 0.00 C ATOM 363 SD MET A 28 -6.450 7.704 -1.556 1.00 0.00 S ATOM 364 CE MET A 28 -6.165 8.509 0.012 1.00 0.00 C ATOM 0 H MET A 28 -5.274 3.718 -3.220 1.00 0.00 H new ATOM 0 HA MET A 28 -4.876 6.643 -3.395 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.501 4.601 -1.153 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.995 6.274 -1.027 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.858 5.351 -1.576 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.258 5.886 -0.019 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.320 9.582 -0.097 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.859 8.115 0.755 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.141 8.322 0.336 1.00 0.00 H new ATOM 372 N ASP A 29 -2.372 4.752 -2.535 1.00 0.00 N ATOM 373 CA ASP A 29 -0.957 4.499 -2.749 1.00 0.00 C ATOM 374 C ASP A 29 -0.649 3.037 -2.421 1.00 0.00 C ATOM 375 O ASP A 29 -1.263 2.129 -2.979 1.00 0.00 O ATOM 376 CB ASP A 29 -0.098 5.379 -1.838 1.00 0.00 C ATOM 377 CG ASP A 29 -0.399 6.877 -1.915 1.00 0.00 C ATOM 378 OD1 ASP A 29 -0.695 7.521 -0.898 1.00 0.00 O ATOM 379 OD2 ASP A 29 -0.319 7.390 -3.096 1.00 0.00 O ATOM 0 H ASP A 29 -2.762 4.315 -1.700 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.727 4.724 -3.791 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.232 5.049 -0.808 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.951 5.221 -2.089 1.00 0.00 H new ATOM 384 N ASP A 30 0.303 2.855 -1.517 1.00 0.00 N ATOM 385 CA ASP A 30 0.700 1.518 -1.108 1.00 0.00 C ATOM 386 C ASP A 30 1.550 1.609 0.161 1.00 0.00 C ATOM 387 O ASP A 30 2.663 2.133 0.129 1.00 0.00 O ATOM 388 CB ASP A 30 1.539 0.837 -2.192 1.00 0.00 C ATOM 389 CG ASP A 30 2.568 1.739 -2.875 1.00 0.00 C ATOM 390 OD1 ASP A 30 2.633 2.948 -2.610 1.00 0.00 O ATOM 391 OD2 ASP A 30 3.337 1.144 -3.723 1.00 0.00 O ATOM 0 H ASP A 30 0.811 3.611 -1.057 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.205 0.936 -0.933 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.060 -0.011 -1.748 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.868 0.437 -2.952 1.00 0.00 H new ATOM 396 N TYR A 31 0.995 1.090 1.246 1.00 0.00 N ATOM 397 CA TYR A 31 1.689 1.107 2.522 1.00 0.00 C ATOM 398 C TYR A 31 2.163 -0.296 2.906 1.00 0.00 C ATOM 399 O TYR A 31 1.614 -1.292 2.437 1.00 0.00 O ATOM 400 CB TYR A 31 0.665 1.586 3.553 1.00 0.00 C ATOM 401 CG TYR A 31 0.296 0.532 4.599 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.642 -0.435 4.303 1.00 0.00 C ATOM 403 CD2 TYR A 31 0.900 0.551 5.840 1.00 0.00 C ATOM 404 CE1 TYR A 31 -0.990 -1.427 5.288 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.553 -0.441 6.825 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.375 -1.380 6.500 1.00 0.00 C ATOM 407 OH TYR A 31 -0.703 -2.317 7.431 1.00 0.00 O ATOM 0 H TYR A 31 0.073 0.655 1.268 1.00 0.00 H new ATOM 0 HA TYR A 31 2.566 1.752 2.473 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.061 2.465 4.062 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.240 1.899 3.033 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.116 -0.448 3.333 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.633 1.310 6.072 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.722 -2.190 5.069 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.019 -0.439 7.799 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.185 -2.162 8.248 1.00 0.00 H new ATOM 416 N CYS A 32 3.178 -0.331 3.757 1.00 0.00 N ATOM 417 CA CYS A 32 3.732 -1.596 4.209 1.00 0.00 C ATOM 418 C CYS A 32 2.706 -2.272 5.120 1.00 0.00 C ATOM 419 O CYS A 32 2.356 -1.737 6.171 1.00 0.00 O ATOM 420 CB CYS A 32 5.079 -1.405 4.910 1.00 0.00 C ATOM 421 SG CYS A 32 5.122 -0.040 6.129 1.00 0.00 S ATOM 0 H CYS A 32 3.631 0.496 4.145 1.00 0.00 H new ATOM 0 HA CYS A 32 3.931 -2.236 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.345 -2.333 5.415 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.843 -1.223 4.155 1.00 0.00 H new ATOM 425 N ASN A 33 2.252 -3.437 4.683 1.00 0.00 N ATOM 426 CA ASN A 33 1.272 -4.192 5.446 1.00 0.00 C ATOM 427 C ASN A 33 1.983 -5.296 6.231 1.00 0.00 C ATOM 428 O ASN A 33 1.408 -6.354 6.481 1.00 0.00 O ATOM 429 CB ASN A 33 0.246 -4.854 4.523 1.00 0.00 C ATOM 430 CG ASN A 33 0.906 -5.917 3.643 1.00 0.00 C ATOM 431 OD1 ASN A 33 2.109 -6.121 3.666 1.00 0.00 O ATOM 432 ND2 ASN A 33 0.054 -6.583 2.869 1.00 0.00 N ATOM 0 H ASN A 33 2.544 -3.877 3.810 1.00 0.00 H new ATOM 0 HA ASN A 33 0.761 -3.500 6.116 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.544 -5.310 5.119 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.225 -4.098 3.895 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.396 -7.315 2.246 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.941 -6.362 2.899 1.00 0.00 H new ATOM 438 N GLY A 34 3.225 -5.012 6.596 1.00 0.00 N ATOM 439 CA GLY A 34 4.021 -5.968 7.347 1.00 0.00 C ATOM 440 C GLY A 34 4.150 -7.290 6.588 1.00 0.00 C ATOM 441 O GLY A 34 4.602 -8.290 7.146 1.00 0.00 O ATOM 0 H GLY A 34 3.699 -4.134 6.386 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.012 -5.554 7.534 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.561 -6.146 8.319 1.00 0.00 H new ATOM 445 N LYS A 35 3.745 -7.255 5.327 1.00 0.00 N ATOM 446 CA LYS A 35 3.810 -8.437 4.486 1.00 0.00 C ATOM 447 C LYS A 35 4.652 -8.130 3.246 1.00 0.00 C ATOM 448 O LYS A 35 5.391 -8.988 2.765 1.00 0.00 O ATOM 449 CB LYS A 35 2.403 -8.943 4.164 1.00 0.00 C ATOM 450 CG LYS A 35 2.256 -10.422 4.527 1.00 0.00 C ATOM 451 CD LYS A 35 1.209 -10.616 5.626 1.00 0.00 C ATOM 452 CE LYS A 35 0.051 -11.485 5.133 1.00 0.00 C ATOM 453 NZ LYS A 35 -0.823 -11.873 6.261 1.00 0.00 N ATOM 0 H LYS A 35 3.370 -6.425 4.867 1.00 0.00 H new ATOM 0 HA LYS A 35 4.304 -9.253 5.013 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.667 -8.355 4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.196 -8.803 3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.969 -10.990 3.642 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.216 -10.815 4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.672 -11.081 6.496 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.829 -9.646 5.947 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.528 -10.940 4.387 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.441 -12.378 4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.604 -12.463 5.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.271 -12.411 6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.210 -11.019 6.710 1.00 0.00 H new ATOM 462 N THR A 36 4.511 -6.904 2.763 1.00 0.00 N ATOM 463 CA THR A 36 5.250 -6.473 1.588 1.00 0.00 C ATOM 464 C THR A 36 5.037 -4.978 1.344 1.00 0.00 C ATOM 465 O THR A 36 4.242 -4.339 2.032 1.00 0.00 O ATOM 466 CB THR A 36 4.816 -7.349 0.410 1.00 0.00 C ATOM 467 OG1 THR A 36 5.732 -7.010 -0.629 1.00 0.00 O ATOM 468 CG2 THR A 36 3.452 -6.945 -0.149 1.00 0.00 C ATOM 0 H THR A 36 3.896 -6.196 3.164 1.00 0.00 H new ATOM 0 HA THR A 36 6.324 -6.598 1.727 1.00 0.00 H new ATOM 0 HB THR A 36 4.784 -8.392 0.725 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.525 -7.533 -1.431 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.192 -7.598 -0.982 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.697 -7.036 0.632 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.492 -5.913 -0.496 1.00 0.00 H new ATOM 476 N CYS A 37 5.761 -4.462 0.361 1.00 0.00 N ATOM 477 CA CYS A 37 5.662 -3.055 0.017 1.00 0.00 C ATOM 478 C CYS A 37 5.238 -2.947 -1.449 1.00 0.00 C ATOM 479 O CYS A 37 5.888 -2.262 -2.239 1.00 0.00 O ATOM 480 CB CYS A 37 6.971 -2.312 0.288 1.00 0.00 C ATOM 481 SG CYS A 37 8.277 -2.575 -0.968 1.00 0.00 S ATOM 0 H CYS A 37 6.419 -4.995 -0.208 1.00 0.00 H new ATOM 0 HA CYS A 37 4.912 -2.577 0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.760 -1.245 0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.354 -2.622 1.260 1.00 0.00 H new ATOM 485 N ASP A 38 4.151 -3.634 -1.770 1.00 0.00 N ATOM 486 CA ASP A 38 3.634 -3.624 -3.128 1.00 0.00 C ATOM 487 C ASP A 38 2.134 -3.324 -3.095 1.00 0.00 C ATOM 488 O ASP A 38 1.317 -4.184 -3.421 1.00 0.00 O ATOM 489 CB ASP A 38 3.829 -4.983 -3.801 1.00 0.00 C ATOM 490 CG ASP A 38 5.157 -5.154 -4.541 1.00 0.00 C ATOM 491 OD1 ASP A 38 5.894 -6.126 -4.316 1.00 0.00 O ATOM 492 OD2 ASP A 38 5.429 -4.225 -5.394 1.00 0.00 O ATOM 0 H ASP A 38 3.615 -4.201 -1.113 1.00 0.00 H new ATOM 0 HA ASP A 38 4.175 -2.862 -3.690 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.750 -5.762 -3.042 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.014 -5.142 -4.507 1.00 0.00 H new ATOM 497 N CYS A 39 1.816 -2.100 -2.698 1.00 0.00 N ATOM 498 CA CYS A 39 0.430 -1.675 -2.618 1.00 0.00 C ATOM 499 C CYS A 39 -0.234 -2.417 -1.457 1.00 0.00 C ATOM 500 O CYS A 39 -1.414 -2.759 -1.527 1.00 0.00 O ATOM 501 CB CYS A 39 -0.309 -1.903 -3.939 1.00 0.00 C ATOM 502 SG CYS A 39 -1.275 -3.456 -4.018 1.00 0.00 S ATOM 0 H CYS A 39 2.496 -1.389 -2.428 1.00 0.00 H new ATOM 0 HA CYS A 39 0.386 -0.602 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.982 -1.063 -4.112 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.418 -1.902 -4.751 1.00 0.00 H new ATOM 506 N PRO A 40 0.573 -2.651 -0.388 1.00 0.00 N ATOM 507 CA PRO A 40 0.077 -3.347 0.786 1.00 0.00 C ATOM 508 C PRO A 40 -0.824 -2.436 1.623 1.00 0.00 C ATOM 509 O PRO A 40 -0.609 -2.278 2.824 1.00 0.00 O ATOM 510 CB PRO A 40 1.323 -3.798 1.532 1.00 0.00 C ATOM 511 CG PRO A 40 2.460 -2.944 0.999 1.00 0.00 C ATOM 512 CD PRO A 40 1.976 -2.261 -0.271 1.00 0.00 C ATOM 0 HA PRO A 40 -0.551 -4.201 0.535 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.204 -3.664 2.607 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.518 -4.857 1.363 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.760 -2.203 1.740 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.335 -3.560 0.791 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.082 -1.178 -0.204 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.551 -2.584 -1.139 1.00 0.00 H new ATOM 517 N ARG A 41 -1.814 -1.863 0.956 1.00 0.00 N ATOM 518 CA ARG A 41 -2.748 -0.971 1.623 1.00 0.00 C ATOM 519 C ARG A 41 -3.892 -0.599 0.679 1.00 0.00 C ATOM 520 O ARG A 41 -3.755 0.306 -0.144 1.00 0.00 O ATOM 521 CB ARG A 41 -2.050 0.306 2.095 1.00 0.00 C ATOM 522 CG ARG A 41 -3.006 1.186 2.903 1.00 0.00 C ATOM 523 CD ARG A 41 -2.649 1.162 4.391 1.00 0.00 C ATOM 524 NE ARG A 41 -3.600 2.001 5.153 1.00 0.00 N ATOM 525 CZ ARG A 41 -4.614 1.511 5.898 1.00 0.00 C ATOM 526 NH1 ARG A 41 -4.816 0.179 5.987 1.00 0.00 N ATOM 527 NH2 ARG A 41 -5.403 2.352 6.538 1.00 0.00 N ATOM 0 H ARG A 41 -1.990 -1.999 -0.039 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.145 -1.496 2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.184 0.048 2.705 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.679 0.861 1.234 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.964 2.210 2.532 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.030 0.838 2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.676 0.138 4.763 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.632 1.527 4.535 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.482 3.013 5.113 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.201 -0.465 5.490 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.584 -0.184 6.552 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.243 3.357 6.466 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.173 1.998 7.105 1.00 0.00 H new ATOM 537 N ASN A 42 -4.998 -1.315 0.827 1.00 0.00 N ATOM 538 CA ASN A 42 -6.165 -1.071 -0.003 1.00 0.00 C ATOM 539 C ASN A 42 -7.261 -2.076 0.358 1.00 0.00 C ATOM 540 O ASN A 42 -7.704 -2.848 -0.490 1.00 0.00 O ATOM 541 CB ASN A 42 -5.833 -1.247 -1.486 1.00 0.00 C ATOM 542 CG ASN A 42 -4.980 -2.496 -1.713 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.245 -2.848 -0.662 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -4.989 -3.101 -2.772 1.00 0.00 N flip ATOM 0 H ASN A 42 -5.110 -2.064 1.510 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.496 -0.048 0.174 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.755 -1.323 -2.062 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.301 -0.368 -1.850 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.577 -2.777 -3.540 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.408 -3.931 -2.890 1.00 0.00 H new ATOM 550 N PRO A 43 -7.677 -2.032 1.653 1.00 0.00 N ATOM 551 CA PRO A 43 -8.712 -2.929 2.137 1.00 0.00 C ATOM 552 C PRO A 43 -10.092 -2.491 1.642 1.00 0.00 C ATOM 553 O PRO A 43 -11.086 -2.638 2.352 1.00 0.00 O ATOM 554 CB PRO A 43 -8.586 -2.896 3.651 1.00 0.00 C ATOM 555 CG PRO A 43 -7.800 -1.635 3.975 1.00 0.00 C ATOM 556 CD PRO A 43 -7.174 -1.131 2.686 1.00 0.00 C ATOM 0 HA PRO A 43 -8.595 -3.946 1.764 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.568 -2.877 4.125 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.071 -3.783 4.020 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.455 -0.876 4.403 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.029 -1.846 4.717 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.460 -0.099 2.484 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.086 -1.156 2.738 1.00 0.00 H new ATOM 561 N HIS A 44 -10.110 -1.962 0.427 1.00 0.00 N ATOM 562 CA HIS A 44 -11.351 -1.502 -0.170 1.00 0.00 C ATOM 563 C HIS A 44 -12.047 -2.670 -0.874 1.00 0.00 C ATOM 564 O HIS A 44 -12.096 -3.778 -0.343 1.00 0.00 O ATOM 565 CB HIS A 44 -11.098 -0.315 -1.102 1.00 0.00 C ATOM 566 CG HIS A 44 -9.867 0.486 -0.755 1.00 0.00 C ATOM 567 ND1 HIS A 44 -9.061 0.191 0.331 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.311 1.575 -1.362 1.00 0.00 C ATOM 569 CE1 HIS A 44 -8.069 1.068 0.368 1.00 0.00 C ATOM 570 NE2 HIS A 44 -8.227 1.925 -0.682 1.00 0.00 N ATOM 0 H HIS A 44 -9.284 -1.842 -0.160 1.00 0.00 H new ATOM 0 HA HIS A 44 -12.022 -1.142 0.610 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.004 -0.682 -2.124 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.966 0.344 -1.079 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -9.206 -0.573 0.991 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.689 2.068 -2.245 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.275 1.099 1.100 1.00 0.00 H new ATOM 577 N LYS A 45 -12.566 -2.381 -2.058 1.00 0.00 N ATOM 578 CA LYS A 45 -13.255 -3.393 -2.840 1.00 0.00 C ATOM 579 C LYS A 45 -12.714 -4.775 -2.468 1.00 0.00 C ATOM 580 O LYS A 45 -13.266 -5.449 -1.600 1.00 0.00 O ATOM 581 CB LYS A 45 -13.159 -3.075 -4.333 1.00 0.00 C ATOM 582 CG LYS A 45 -14.055 -1.890 -4.701 1.00 0.00 C ATOM 583 CD LYS A 45 -14.963 -2.237 -5.882 1.00 0.00 C ATOM 584 CE LYS A 45 -16.386 -1.725 -5.647 1.00 0.00 C ATOM 585 NZ LYS A 45 -16.975 -1.234 -6.913 1.00 0.00 N ATOM 0 H LYS A 45 -12.523 -1.460 -2.495 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.320 -3.395 -2.607 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.125 -2.849 -4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.450 -3.950 -4.914 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -14.662 -1.608 -3.841 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.438 -1.027 -4.953 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.561 -1.799 -6.796 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.980 -3.317 -6.027 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -17.004 -2.524 -5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -16.373 -0.922 -4.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -17.940 -0.890 -6.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.394 -0.457 -7.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -17.005 -2.009 -7.606 1.00 0.00 H new ATOM 594 N GLY A 46 -11.640 -5.156 -3.144 1.00 0.00 N ATOM 595 CA GLY A 46 -11.017 -6.444 -2.896 1.00 0.00 C ATOM 596 C GLY A 46 -9.492 -6.337 -2.953 1.00 0.00 C ATOM 597 O GLY A 46 -8.806 -7.320 -3.230 1.00 0.00 O ATOM 0 H GLY A 46 -11.185 -4.594 -3.864 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.322 -6.817 -1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.362 -7.167 -3.635 1.00 0.00 H new ATOM 601 N PRO A 47 -8.992 -5.102 -2.678 1.00 0.00 N ATOM 602 CA PRO A 47 -7.561 -4.853 -2.696 1.00 0.00 C ATOM 603 C PRO A 47 -6.889 -5.440 -1.453 1.00 0.00 C ATOM 604 O PRO A 47 -7.439 -6.329 -0.805 1.00 0.00 O ATOM 605 CB PRO A 47 -7.425 -3.342 -2.787 1.00 0.00 C ATOM 606 CG PRO A 47 -8.767 -2.776 -2.351 1.00 0.00 C ATOM 607 CD PRO A 47 -9.774 -3.915 -2.346 1.00 0.00 C ATOM 0 HA PRO A 47 -7.060 -5.335 -3.536 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.622 -2.983 -2.144 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.182 -3.032 -3.803 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.689 -2.331 -1.359 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.087 -1.986 -3.031 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.253 -4.016 -1.372 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.567 -3.746 -3.075 1.00 0.00 H new ATOM 612 N ALA A 48 -5.707 -4.919 -1.157 1.00 0.00 N ATOM 613 CA ALA A 48 -4.953 -5.379 -0.004 1.00 0.00 C ATOM 614 C ALA A 48 -3.697 -6.112 -0.480 1.00 0.00 C ATOM 615 O ALA A 48 -3.786 -7.067 -1.251 1.00 0.00 O ATOM 616 CB ALA A 48 -5.846 -6.261 0.872 1.00 0.00 C ATOM 0 H ALA A 48 -5.253 -4.182 -1.697 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.631 -4.534 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.280 -6.606 1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.708 -5.685 1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.187 -7.121 0.295 1.00 0.00 H new ATOM 622 N THR A 49 -2.556 -5.637 -0.002 1.00 0.00 N ATOM 623 CA THR A 49 -1.285 -6.236 -0.369 1.00 0.00 C ATOM 624 C THR A 49 -0.261 -6.045 0.752 1.00 0.00 C ATOM 625 O THR A 49 0.838 -6.594 0.695 1.00 0.00 O ATOM 626 CB THR A 49 -0.844 -5.630 -1.703 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.849 -6.049 -2.623 1.00 0.00 O ATOM 628 CG2 THR A 49 0.440 -6.265 -2.240 1.00 0.00 C ATOM 0 H THR A 49 -2.486 -4.844 0.636 1.00 0.00 H new ATOM 0 HA THR A 49 -1.380 -7.314 -0.500 1.00 0.00 H new ATOM 0 HB THR A 49 -0.695 -4.557 -1.582 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.087 -5.302 -3.211 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.708 -5.798 -3.188 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.247 -6.117 -1.522 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.282 -7.332 -2.393 1.00 0.00 H new TER 636 THR A 49