USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 326 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 36 SER OG : rot -65:sc= 0.832 USER MOD Set 1.2: A 37 HIS : no HD1:sc= 0.902 K(o=1.9,f=-0.41) USER MOD Set 1.3: A 41 TYR OH : rot -74:sc= 0.207 USER MOD Set 2.1: A 21 ASN : amide:sc= -0.0877 K(o=-1.7,f=-0.44) USER MOD Set 2.2: A 22 HIS : no HD1:sc= -1.46 K(o=-1.7,f=0.17) USER MOD Set 2.3: A 25 MET CE :methyl -139:sc= -0.122 (180deg=-0.764) USER MOD Set 3.1: A 6 LYS NZ :NH3+ -163:sc= 0.797 (180deg=0.522) USER MOD Set 3.2: A 8 SER OG : rot 133:sc= 1.31 USER MOD Set 4.1: A 3 HIS : no HD1:sc= -0.0661 X(o=-0.48,f=-0.48) USER MOD Set 4.2: A 32 TYR OH : rot 180:sc= -0.411 USER MOD Single : A 1 ALA N :NH3+ 142:sc= 0.0668 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= 1.24 (180deg=0.93) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= -0.0539 (180deg=-0.303) USER MOD Single : A 10 SER OG : rot 44:sc= 0.183 USER MOD Single : A 12 ASN : amide:sc= 0.258 K(o=0.26,f=-8.2!) USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= 0.417 (180deg=0.394) USER MOD Single : A 17 HIS : no HD1:sc= -0.0225 X(o=-0.022,f=-0.022) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -0.0117 (180deg=-0.165) USER MOD Single : A 27 LYS NZ :NH3+ -170:sc=-0.00447 (180deg=-0.155) USER MOD Single : A 31 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.365) USER MOD Single : A 34 SER OG : rot 180:sc= 0.0985 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 85:sc= 0.492 USER MOD Single : A 45 HIS : no HE2:sc= -2.24! K(o=-2.2!,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.167 -7.816 7.704 1.00 0.00 N ATOM 2 CA ALA A 1 -12.179 -7.857 6.251 1.00 0.00 C ATOM 3 C ALA A 1 -11.027 -8.689 5.756 1.00 0.00 C ATOM 4 O ALA A 1 -9.963 -8.712 6.378 1.00 0.00 O ATOM 5 CB ALA A 1 -12.076 -6.456 5.674 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.446 -6.868 8.027 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.836 -8.520 8.077 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.210 -8.031 8.049 1.00 0.00 H new ATOM 0 HA ALA A 1 -13.120 -8.302 5.926 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.087 -6.509 4.585 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.921 -5.858 6.016 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.146 -5.993 6.006 1.00 0.00 H new ATOM 11 N LYS A 2 -11.241 -9.391 4.668 1.00 0.00 N ATOM 12 CA LYS A 2 -10.195 -10.145 4.027 1.00 0.00 C ATOM 13 C LYS A 2 -9.256 -9.181 3.333 1.00 0.00 C ATOM 14 O LYS A 2 -9.611 -8.586 2.314 1.00 0.00 O ATOM 15 CB LYS A 2 -10.795 -11.145 3.013 1.00 0.00 C ATOM 16 CG LYS A 2 -9.784 -11.860 2.110 1.00 0.00 C ATOM 17 CD LYS A 2 -8.763 -12.656 2.901 1.00 0.00 C ATOM 18 CE LYS A 2 -7.737 -13.306 1.984 1.00 0.00 C ATOM 19 NZ LYS A 2 -6.998 -12.306 1.176 1.00 0.00 N ATOM 0 H LYS A 2 -12.147 -9.454 4.204 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.644 -10.717 4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.360 -11.898 3.563 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.506 -10.612 2.381 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.315 -12.528 1.432 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.268 -11.124 1.493 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.257 -12.000 3.609 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.271 -13.424 3.485 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.031 -13.882 2.582 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.239 -14.009 1.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.171 -12.758 0.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.622 -11.929 0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.682 -11.529 1.790 1.00 0.00 H new ATOM 33 N HIS A 3 -8.100 -8.989 3.895 1.00 0.00 N ATOM 34 CA HIS A 3 -7.144 -8.102 3.299 1.00 0.00 C ATOM 35 C HIS A 3 -6.466 -8.756 2.128 1.00 0.00 C ATOM 36 O HIS A 3 -6.016 -9.907 2.202 1.00 0.00 O ATOM 37 CB HIS A 3 -6.138 -7.502 4.307 1.00 0.00 C ATOM 38 CG HIS A 3 -5.461 -8.471 5.240 1.00 0.00 C ATOM 39 ND1 HIS A 3 -4.338 -9.206 4.929 1.00 0.00 N ATOM 40 CD2 HIS A 3 -5.758 -8.775 6.525 1.00 0.00 C ATOM 41 CE1 HIS A 3 -3.991 -9.917 6.006 1.00 0.00 C ATOM 42 NE2 HIS A 3 -4.824 -9.689 7.013 1.00 0.00 N ATOM 0 H HIS A 3 -7.796 -9.432 4.762 1.00 0.00 H new ATOM 0 HA HIS A 3 -7.705 -7.245 2.927 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -5.367 -6.974 3.746 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.661 -6.758 4.908 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.589 -8.373 7.085 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.146 -10.588 6.051 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -4.789 -10.096 7.947 1.00 0.00 H new ATOM 50 N CYS A 4 -6.472 -8.067 1.048 1.00 0.00 N ATOM 51 CA CYS A 4 -5.881 -8.519 -0.167 1.00 0.00 C ATOM 52 C CYS A 4 -4.824 -7.511 -0.550 1.00 0.00 C ATOM 53 O CYS A 4 -5.126 -6.333 -0.730 1.00 0.00 O ATOM 54 CB CYS A 4 -6.975 -8.630 -1.223 1.00 0.00 C ATOM 55 SG CYS A 4 -8.352 -9.741 -0.728 1.00 0.00 S ATOM 0 H CYS A 4 -6.900 -7.144 0.977 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.416 -9.500 -0.066 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.374 -7.637 -1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.538 -8.996 -2.152 1.00 0.00 H new ATOM 60 N GLY A 5 -3.596 -7.945 -0.631 1.00 0.00 N ATOM 61 CA GLY A 5 -2.525 -7.015 -0.818 1.00 0.00 C ATOM 62 C GLY A 5 -1.984 -6.982 -2.211 1.00 0.00 C ATOM 63 O GLY A 5 -1.632 -8.022 -2.782 1.00 0.00 O ATOM 0 H GLY A 5 -3.318 -8.924 -0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.873 -6.017 -0.551 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.716 -7.265 -0.131 1.00 0.00 H new ATOM 67 N LYS A 6 -1.925 -5.802 -2.758 1.00 0.00 N ATOM 68 CA LYS A 6 -1.328 -5.571 -4.040 1.00 0.00 C ATOM 69 C LYS A 6 0.169 -5.589 -3.888 1.00 0.00 C ATOM 70 O LYS A 6 0.714 -4.920 -3.016 1.00 0.00 O ATOM 71 CB LYS A 6 -1.741 -4.211 -4.582 1.00 0.00 C ATOM 72 CG LYS A 6 -0.990 -3.792 -5.836 1.00 0.00 C ATOM 73 CD LYS A 6 -1.203 -2.328 -6.160 1.00 0.00 C ATOM 74 CE LYS A 6 -0.286 -1.886 -7.291 1.00 0.00 C ATOM 75 NZ LYS A 6 1.160 -2.060 -6.953 1.00 0.00 N ATOM 0 H LYS A 6 -2.297 -4.960 -2.318 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.659 -6.348 -4.729 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.809 -4.227 -4.799 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.583 -3.460 -3.808 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.075 -3.983 -5.702 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.320 -4.402 -6.677 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.242 -2.161 -6.442 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.012 -1.723 -5.274 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.518 -2.459 -8.189 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.479 -0.839 -7.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.740 -1.496 -7.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.329 -1.742 -5.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.418 -3.064 -7.040 1.00 0.00 H new ATOM 89 N HIS A 7 0.806 -6.322 -4.726 1.00 0.00 N ATOM 90 CA HIS A 7 2.220 -6.427 -4.742 1.00 0.00 C ATOM 91 C HIS A 7 2.822 -5.236 -5.459 1.00 0.00 C ATOM 92 O HIS A 7 2.186 -4.642 -6.350 1.00 0.00 O ATOM 93 CB HIS A 7 2.637 -7.697 -5.465 1.00 0.00 C ATOM 94 CG HIS A 7 2.296 -8.986 -4.778 1.00 0.00 C ATOM 95 ND1 HIS A 7 1.203 -9.763 -5.095 1.00 0.00 N ATOM 96 CD2 HIS A 7 2.964 -9.656 -3.810 1.00 0.00 C ATOM 97 CE1 HIS A 7 1.235 -10.860 -4.338 1.00 0.00 C ATOM 98 NE2 HIS A 7 2.292 -10.845 -3.529 1.00 0.00 N ATOM 0 H HIS A 7 0.344 -6.883 -5.442 1.00 0.00 H new ATOM 0 HA HIS A 7 2.577 -6.454 -3.713 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.172 -7.700 -6.451 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.715 -7.665 -5.621 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.873 -9.323 -3.331 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.503 -11.653 -4.376 1.00 0.00 H new ATOM 0 HE2 HIS A 7 2.555 -11.555 -2.846 1.00 0.00 H new ATOM 106 N SER A 8 4.001 -4.879 -5.062 1.00 0.00 N ATOM 107 CA SER A 8 4.758 -3.845 -5.695 1.00 0.00 C ATOM 108 C SER A 8 6.204 -4.301 -5.725 1.00 0.00 C ATOM 109 O SER A 8 6.838 -4.439 -4.681 1.00 0.00 O ATOM 110 CB SER A 8 4.611 -2.519 -4.940 1.00 0.00 C ATOM 111 OG SER A 8 3.241 -2.119 -4.854 1.00 0.00 O ATOM 0 H SER A 8 4.477 -5.309 -4.269 1.00 0.00 H new ATOM 0 HA SER A 8 4.395 -3.669 -6.708 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.026 -2.621 -3.937 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.187 -1.744 -5.446 1.00 0.00 H new ATOM 0 HG SER A 8 3.038 -1.843 -3.936 1.00 0.00 H new ATOM 117 N LYS A 9 6.694 -4.581 -6.909 1.00 0.00 N ATOM 118 CA LYS A 9 8.022 -5.133 -7.097 1.00 0.00 C ATOM 119 C LYS A 9 9.107 -4.084 -6.811 1.00 0.00 C ATOM 120 O LYS A 9 10.185 -4.410 -6.318 1.00 0.00 O ATOM 121 CB LYS A 9 8.127 -5.691 -8.519 1.00 0.00 C ATOM 122 CG LYS A 9 9.413 -6.422 -8.841 1.00 0.00 C ATOM 123 CD LYS A 9 9.349 -7.013 -10.241 1.00 0.00 C ATOM 124 CE LYS A 9 10.639 -7.710 -10.616 1.00 0.00 C ATOM 125 NZ LYS A 9 11.781 -6.779 -10.619 1.00 0.00 N ATOM 0 H LYS A 9 6.181 -4.432 -7.778 1.00 0.00 H new ATOM 0 HA LYS A 9 8.185 -5.943 -6.387 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.292 -6.371 -8.686 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.012 -4.867 -9.223 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.257 -5.736 -8.767 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.581 -7.215 -8.112 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.523 -7.722 -10.299 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.141 -6.221 -10.961 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.832 -8.521 -9.913 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.535 -8.162 -11.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.583 -7.215 -11.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.511 -5.899 -11.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.056 -6.564 -9.639 1.00 0.00 H new ATOM 139 N SER A 10 8.804 -2.842 -7.107 1.00 0.00 N ATOM 140 CA SER A 10 9.705 -1.739 -6.854 1.00 0.00 C ATOM 141 C SER A 10 8.910 -0.441 -6.870 1.00 0.00 C ATOM 142 O SER A 10 8.574 0.075 -7.943 1.00 0.00 O ATOM 143 CB SER A 10 10.843 -1.733 -7.897 1.00 0.00 C ATOM 144 OG SER A 10 10.330 -1.849 -9.232 1.00 0.00 O ATOM 0 H SER A 10 7.920 -2.565 -7.533 1.00 0.00 H new ATOM 0 HA SER A 10 10.169 -1.846 -5.874 1.00 0.00 H new ATOM 0 HB2 SER A 10 11.418 -0.811 -7.805 1.00 0.00 H new ATOM 0 HB3 SER A 10 11.527 -2.557 -7.696 1.00 0.00 H new ATOM 0 HG SER A 10 9.550 -1.264 -9.335 1.00 0.00 H new ATOM 150 N TRP A 11 8.550 0.045 -5.704 1.00 0.00 N ATOM 151 CA TRP A 11 7.704 1.211 -5.620 1.00 0.00 C ATOM 152 C TRP A 11 8.447 2.472 -5.193 1.00 0.00 C ATOM 153 O TRP A 11 8.258 3.535 -5.788 1.00 0.00 O ATOM 154 CB TRP A 11 6.521 0.945 -4.687 1.00 0.00 C ATOM 155 CG TRP A 11 5.542 2.074 -4.636 1.00 0.00 C ATOM 156 CD1 TRP A 11 5.312 2.921 -3.591 1.00 0.00 C ATOM 157 CD2 TRP A 11 4.690 2.502 -5.696 1.00 0.00 C ATOM 158 NE1 TRP A 11 4.337 3.824 -3.928 1.00 0.00 N ATOM 159 CE2 TRP A 11 3.947 3.594 -5.217 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.475 2.060 -7.005 1.00 0.00 C ATOM 161 CZ2 TRP A 11 3.012 4.249 -5.998 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.546 2.717 -7.778 1.00 0.00 C ATOM 163 CH2 TRP A 11 2.826 3.801 -7.269 1.00 0.00 C ATOM 0 H TRP A 11 8.829 -0.348 -4.805 1.00 0.00 H new ATOM 0 HA TRP A 11 7.339 1.399 -6.630 1.00 0.00 H new ATOM 0 HB2 TRP A 11 6.006 0.041 -5.013 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.896 0.753 -3.682 1.00 0.00 H new ATOM 0 HD1 TRP A 11 5.822 2.885 -2.640 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.964 4.549 -3.316 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.027 1.220 -7.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.450 5.086 -5.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.371 2.390 -8.792 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.103 4.296 -7.901 1.00 0.00 H new ATOM 174 N ASN A 12 9.272 2.377 -4.181 1.00 0.00 N ATOM 175 CA ASN A 12 9.939 3.562 -3.661 1.00 0.00 C ATOM 176 C ASN A 12 11.195 3.135 -2.949 1.00 0.00 C ATOM 177 O ASN A 12 11.216 2.073 -2.316 1.00 0.00 O ATOM 178 CB ASN A 12 8.971 4.327 -2.701 1.00 0.00 C ATOM 179 CG ASN A 12 9.450 5.716 -2.223 1.00 0.00 C ATOM 180 OD1 ASN A 12 10.639 5.981 -2.044 1.00 0.00 O ATOM 181 ND2 ASN A 12 8.509 6.611 -2.017 1.00 0.00 N ATOM 0 H ASN A 12 9.501 1.507 -3.700 1.00 0.00 H new ATOM 0 HA ASN A 12 10.209 4.238 -4.472 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.012 4.449 -3.205 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.793 3.704 -1.824 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.757 7.549 -1.702 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.531 6.367 -2.172 1.00 0.00 H new ATOM 188 N GLY A 13 12.234 3.944 -3.065 1.00 0.00 N ATOM 189 CA GLY A 13 13.504 3.666 -2.435 1.00 0.00 C ATOM 190 C GLY A 13 13.396 3.606 -0.924 1.00 0.00 C ATOM 191 O GLY A 13 14.182 2.920 -0.266 1.00 0.00 O ATOM 0 H GLY A 13 12.216 4.812 -3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.892 2.718 -2.807 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.222 4.436 -2.715 1.00 0.00 H new ATOM 195 N LYS A 14 12.448 4.334 -0.367 1.00 0.00 N ATOM 196 CA LYS A 14 12.193 4.286 1.039 1.00 0.00 C ATOM 197 C LYS A 14 10.738 3.925 1.253 1.00 0.00 C ATOM 198 O LYS A 14 9.856 4.459 0.589 1.00 0.00 O ATOM 199 CB LYS A 14 12.466 5.629 1.693 1.00 0.00 C ATOM 200 CG LYS A 14 12.356 5.604 3.208 1.00 0.00 C ATOM 201 CD LYS A 14 13.484 4.824 3.860 1.00 0.00 C ATOM 202 CE LYS A 14 13.239 4.612 5.352 1.00 0.00 C ATOM 203 NZ LYS A 14 12.086 3.713 5.620 1.00 0.00 N ATOM 0 H LYS A 14 11.841 4.970 -0.884 1.00 0.00 H new ATOM 0 HA LYS A 14 12.852 3.543 1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.466 5.962 1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.765 6.364 1.299 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.359 6.626 3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.401 5.162 3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.589 3.857 3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.424 5.357 3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.136 4.192 5.808 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.061 5.576 5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.005 3.548 6.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.212 4.155 5.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.233 2.805 5.134 1.00 0.00 H new ATOM 217 N CYS A 15 10.494 3.039 2.144 1.00 0.00 N ATOM 218 CA CYS A 15 9.160 2.641 2.454 1.00 0.00 C ATOM 219 C CYS A 15 8.710 3.297 3.759 1.00 0.00 C ATOM 220 O CYS A 15 9.485 3.378 4.725 1.00 0.00 O ATOM 221 CB CYS A 15 9.091 1.126 2.571 1.00 0.00 C ATOM 222 SG CYS A 15 7.420 0.468 2.833 1.00 0.00 S ATOM 0 H CYS A 15 11.214 2.562 2.686 1.00 0.00 H new ATOM 0 HA CYS A 15 8.493 2.963 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.504 0.685 1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.727 0.809 3.397 1.00 0.00 H new ATOM 227 N PHE A 16 7.507 3.829 3.746 1.00 0.00 N ATOM 228 CA PHE A 16 6.851 4.389 4.912 1.00 0.00 C ATOM 229 C PHE A 16 5.418 3.906 4.927 1.00 0.00 C ATOM 230 O PHE A 16 4.717 4.030 3.916 1.00 0.00 O ATOM 231 CB PHE A 16 6.857 5.926 4.885 1.00 0.00 C ATOM 232 CG PHE A 16 8.165 6.586 5.221 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.004 7.073 4.234 1.00 0.00 C ATOM 234 CD2 PHE A 16 8.534 6.752 6.542 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.180 7.710 4.570 1.00 0.00 C ATOM 236 CE2 PHE A 16 9.711 7.381 6.873 1.00 0.00 C ATOM 237 CZ PHE A 16 10.532 7.861 5.889 1.00 0.00 C ATOM 0 H PHE A 16 6.940 3.886 2.900 1.00 0.00 H new ATOM 0 HA PHE A 16 7.390 4.066 5.803 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.552 6.253 3.891 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.102 6.285 5.584 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.736 6.953 3.195 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.889 6.383 7.326 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.826 8.091 3.793 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.988 7.496 7.911 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.455 8.358 6.149 1.00 0.00 H new ATOM 247 N HIS A 17 4.967 3.371 6.053 1.00 0.00 N ATOM 248 CA HIS A 17 3.616 2.828 6.151 1.00 0.00 C ATOM 249 C HIS A 17 2.577 3.945 6.031 1.00 0.00 C ATOM 250 O HIS A 17 1.556 3.780 5.374 1.00 0.00 O ATOM 251 CB HIS A 17 3.399 1.987 7.455 1.00 0.00 C ATOM 252 CG HIS A 17 3.354 2.767 8.760 1.00 0.00 C ATOM 253 ND1 HIS A 17 4.438 2.980 9.581 1.00 0.00 N ATOM 254 CD2 HIS A 17 2.304 3.379 9.370 1.00 0.00 C ATOM 255 CE1 HIS A 17 4.030 3.700 10.635 1.00 0.00 C ATOM 256 NE2 HIS A 17 2.735 3.968 10.554 1.00 0.00 N ATOM 0 H HIS A 17 5.514 3.301 6.911 1.00 0.00 H new ATOM 0 HA HIS A 17 3.484 2.140 5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.465 1.434 7.354 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.199 1.250 7.524 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.292 3.404 8.993 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.671 4.019 11.443 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.172 4.496 11.221 1.00 0.00 H new ATOM 264 N LYS A 18 2.880 5.095 6.632 1.00 0.00 N ATOM 265 CA LYS A 18 1.984 6.240 6.619 1.00 0.00 C ATOM 266 C LYS A 18 1.793 6.732 5.190 1.00 0.00 C ATOM 267 O LYS A 18 0.664 6.858 4.710 1.00 0.00 O ATOM 268 CB LYS A 18 2.550 7.379 7.479 1.00 0.00 C ATOM 269 CG LYS A 18 1.634 8.591 7.568 1.00 0.00 C ATOM 270 CD LYS A 18 2.319 9.766 8.239 1.00 0.00 C ATOM 271 CE LYS A 18 1.388 10.963 8.328 1.00 0.00 C ATOM 272 NZ LYS A 18 2.094 12.177 8.794 1.00 0.00 N ATOM 0 H LYS A 18 3.751 5.254 7.138 1.00 0.00 H new ATOM 0 HA LYS A 18 1.024 5.930 7.031 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.740 7.003 8.484 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.511 7.690 7.068 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.315 8.880 6.567 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.735 8.327 8.125 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.644 9.479 9.239 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.214 10.038 7.679 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.946 11.153 7.350 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.568 10.736 9.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.424 12.971 8.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.494 12.005 9.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.860 12.409 8.130 1.00 0.00 H new ATOM 286 N LYS A 19 2.907 6.963 4.510 1.00 0.00 N ATOM 287 CA LYS A 19 2.891 7.460 3.144 1.00 0.00 C ATOM 288 C LYS A 19 2.224 6.457 2.217 1.00 0.00 C ATOM 289 O LYS A 19 1.450 6.837 1.332 1.00 0.00 O ATOM 290 CB LYS A 19 4.314 7.790 2.662 1.00 0.00 C ATOM 291 CG LYS A 19 5.004 8.920 3.436 1.00 0.00 C ATOM 292 CD LYS A 19 4.233 10.235 3.325 1.00 0.00 C ATOM 293 CE LYS A 19 4.940 11.381 4.044 1.00 0.00 C ATOM 294 NZ LYS A 19 6.274 11.669 3.467 1.00 0.00 N ATOM 0 H LYS A 19 3.842 6.812 4.888 1.00 0.00 H new ATOM 0 HA LYS A 19 2.309 8.381 3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.926 6.891 2.735 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.272 8.062 1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.095 8.639 4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.015 9.058 3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.106 10.492 2.273 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.235 10.106 3.745 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.322 12.277 3.990 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.049 11.132 5.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.628 12.571 3.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.934 10.906 3.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.198 11.732 2.432 1.00 0.00 H new ATOM 308 N CYS A 20 2.500 5.186 2.450 1.00 0.00 N ATOM 309 CA CYS A 20 1.908 4.108 1.682 1.00 0.00 C ATOM 310 C CYS A 20 0.389 4.120 1.844 1.00 0.00 C ATOM 311 O CYS A 20 -0.355 4.142 0.858 1.00 0.00 O ATOM 312 CB CYS A 20 2.477 2.764 2.136 1.00 0.00 C ATOM 313 SG CYS A 20 1.876 1.358 1.180 1.00 0.00 S ATOM 0 H CYS A 20 3.142 4.873 3.178 1.00 0.00 H new ATOM 0 HA CYS A 20 2.149 4.252 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.564 2.799 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.228 2.611 3.186 1.00 0.00 H new ATOM 318 N ASN A 21 -0.062 4.160 3.096 1.00 0.00 N ATOM 319 CA ASN A 21 -1.484 4.192 3.430 1.00 0.00 C ATOM 320 C ASN A 21 -2.187 5.348 2.741 1.00 0.00 C ATOM 321 O ASN A 21 -3.193 5.156 2.048 1.00 0.00 O ATOM 322 CB ASN A 21 -1.673 4.297 4.956 1.00 0.00 C ATOM 323 CG ASN A 21 -3.129 4.453 5.384 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.838 3.468 5.578 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.566 5.677 5.574 1.00 0.00 N ATOM 0 H ASN A 21 0.551 4.171 3.911 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.930 3.263 3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.259 3.406 5.427 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.101 5.148 5.326 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.522 5.833 5.893 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.949 6.471 5.403 1.00 0.00 H new ATOM 332 N HIS A 22 -1.627 6.535 2.888 1.00 0.00 N ATOM 333 CA HIS A 22 -2.234 7.729 2.331 1.00 0.00 C ATOM 334 C HIS A 22 -2.165 7.771 0.816 1.00 0.00 C ATOM 335 O HIS A 22 -3.000 8.406 0.185 1.00 0.00 O ATOM 336 CB HIS A 22 -1.674 9.010 2.957 1.00 0.00 C ATOM 337 CG HIS A 22 -2.073 9.196 4.391 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.162 9.928 4.797 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.515 8.710 5.519 1.00 0.00 C ATOM 340 CE1 HIS A 22 -3.235 9.866 6.123 1.00 0.00 C ATOM 341 NE2 HIS A 22 -2.251 9.131 6.615 1.00 0.00 N ATOM 0 H HIS A 22 -0.753 6.697 3.388 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.291 7.677 2.593 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.586 8.993 2.890 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.016 9.868 2.378 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.632 8.089 5.561 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.995 10.350 6.718 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.072 8.919 7.596 1.00 0.00 H new ATOM 349 N TRP A 23 -1.190 7.101 0.232 1.00 0.00 N ATOM 350 CA TRP A 23 -1.104 7.032 -1.212 1.00 0.00 C ATOM 351 C TRP A 23 -2.183 6.063 -1.715 1.00 0.00 C ATOM 352 O TRP A 23 -3.086 6.446 -2.467 1.00 0.00 O ATOM 353 CB TRP A 23 0.290 6.539 -1.658 1.00 0.00 C ATOM 354 CG TRP A 23 0.599 6.766 -3.122 1.00 0.00 C ATOM 355 CD1 TRP A 23 -0.208 6.518 -4.195 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.828 7.264 -3.666 1.00 0.00 C ATOM 357 NE1 TRP A 23 0.428 6.866 -5.355 1.00 0.00 N ATOM 358 CE2 TRP A 23 1.676 7.318 -5.064 1.00 0.00 C ATOM 359 CE3 TRP A 23 3.035 7.679 -3.108 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.684 7.770 -5.907 1.00 0.00 C ATOM 361 CZ3 TRP A 23 4.037 8.124 -3.949 1.00 0.00 C ATOM 362 CH2 TRP A 23 3.853 8.167 -5.333 1.00 0.00 C ATOM 0 H TRP A 23 -0.453 6.602 0.730 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.258 8.026 -1.631 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.048 7.042 -1.058 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.370 5.473 -1.444 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.205 6.106 -4.136 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.028 6.797 -6.291 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.185 7.653 -2.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.545 7.805 -6.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.979 8.444 -3.529 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.656 8.523 -5.962 1.00 0.00 H new ATOM 373 N CYS A 24 -2.113 4.828 -1.243 1.00 0.00 N ATOM 374 CA CYS A 24 -3.013 3.759 -1.667 1.00 0.00 C ATOM 375 C CYS A 24 -4.493 4.109 -1.459 1.00 0.00 C ATOM 376 O CYS A 24 -5.325 3.907 -2.365 1.00 0.00 O ATOM 377 CB CYS A 24 -2.667 2.454 -0.943 1.00 0.00 C ATOM 378 SG CYS A 24 -1.017 1.795 -1.318 1.00 0.00 S ATOM 0 H CYS A 24 -1.426 4.534 -0.549 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.867 3.630 -2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.742 2.619 0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.412 1.702 -1.202 1.00 0.00 H new ATOM 383 N MET A 25 -4.817 4.660 -0.298 1.00 0.00 N ATOM 384 CA MET A 25 -6.200 4.981 0.046 1.00 0.00 C ATOM 385 C MET A 25 -6.748 6.116 -0.815 1.00 0.00 C ATOM 386 O MET A 25 -7.870 6.040 -1.311 1.00 0.00 O ATOM 387 CB MET A 25 -6.313 5.339 1.536 1.00 0.00 C ATOM 388 CG MET A 25 -7.728 5.664 2.007 1.00 0.00 C ATOM 389 SD MET A 25 -7.805 6.083 3.768 1.00 0.00 S ATOM 390 CE MET A 25 -7.239 4.555 4.523 1.00 0.00 C ATOM 0 H MET A 25 -4.139 4.896 0.427 1.00 0.00 H new ATOM 0 HA MET A 25 -6.802 4.095 -0.153 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.930 4.506 2.126 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.671 6.196 1.740 1.00 0.00 H new ATOM 0 HG2 MET A 25 -8.118 6.498 1.423 1.00 0.00 H new ATOM 0 HG3 MET A 25 -8.376 4.809 1.813 1.00 0.00 H new ATOM 0 HE1 MET A 25 -7.843 4.339 5.404 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.335 3.738 3.808 1.00 0.00 H new ATOM 0 HE3 MET A 25 -6.194 4.659 4.816 1.00 0.00 H new ATOM 400 N GLU A 26 -5.935 7.125 -1.034 1.00 0.00 N ATOM 401 CA GLU A 26 -6.359 8.312 -1.755 1.00 0.00 C ATOM 402 C GLU A 26 -6.387 8.080 -3.270 1.00 0.00 C ATOM 403 O GLU A 26 -7.187 8.695 -3.991 1.00 0.00 O ATOM 404 CB GLU A 26 -5.418 9.459 -1.430 1.00 0.00 C ATOM 405 CG GLU A 26 -5.794 10.790 -2.039 1.00 0.00 C ATOM 406 CD GLU A 26 -4.706 11.792 -1.860 1.00 0.00 C ATOM 407 OE1 GLU A 26 -3.889 11.953 -2.787 1.00 0.00 O ATOM 408 OE2 GLU A 26 -4.607 12.402 -0.780 1.00 0.00 O ATOM 0 H GLU A 26 -4.965 7.150 -0.720 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.374 8.555 -1.439 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.370 9.573 -0.347 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.416 9.193 -1.767 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.002 10.661 -3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.710 11.158 -1.577 1.00 0.00 H new ATOM 415 N LYS A 27 -5.522 7.221 -3.755 1.00 0.00 N ATOM 416 CA LYS A 27 -5.433 6.995 -5.179 1.00 0.00 C ATOM 417 C LYS A 27 -6.307 5.827 -5.652 1.00 0.00 C ATOM 418 O LYS A 27 -7.126 5.994 -6.540 1.00 0.00 O ATOM 419 CB LYS A 27 -3.968 6.787 -5.610 1.00 0.00 C ATOM 420 CG LYS A 27 -3.761 6.659 -7.122 1.00 0.00 C ATOM 421 CD LYS A 27 -4.142 7.944 -7.859 1.00 0.00 C ATOM 422 CE LYS A 27 -3.975 7.806 -9.374 1.00 0.00 C ATOM 423 NZ LYS A 27 -2.597 7.456 -9.757 1.00 0.00 N ATOM 0 H LYS A 27 -4.875 6.671 -3.191 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.820 7.893 -5.661 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.373 7.624 -5.245 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.585 5.888 -5.127 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.718 6.418 -7.327 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.360 5.831 -7.502 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.176 8.200 -7.630 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.523 8.766 -7.499 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.658 7.041 -9.744 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.256 8.743 -9.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.492 7.539 -10.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.931 8.103 -9.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.393 6.478 -9.466 1.00 0.00 H new ATOM 437 N GLU A 28 -6.158 4.663 -5.053 1.00 0.00 N ATOM 438 CA GLU A 28 -6.841 3.473 -5.574 1.00 0.00 C ATOM 439 C GLU A 28 -7.886 2.909 -4.622 1.00 0.00 C ATOM 440 O GLU A 28 -8.314 1.757 -4.773 1.00 0.00 O ATOM 441 CB GLU A 28 -5.821 2.409 -5.966 1.00 0.00 C ATOM 442 CG GLU A 28 -4.967 2.802 -7.159 1.00 0.00 C ATOM 443 CD GLU A 28 -3.939 1.762 -7.534 1.00 0.00 C ATOM 444 OE1 GLU A 28 -4.278 0.556 -7.609 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.781 2.143 -7.839 1.00 0.00 O ATOM 0 H GLU A 28 -5.586 4.506 -4.223 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.390 3.789 -6.461 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.171 2.208 -5.114 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.345 1.481 -6.194 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.616 2.985 -8.015 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.459 3.741 -6.938 1.00 0.00 H new ATOM 452 N ASP A 29 -8.312 3.727 -3.668 1.00 0.00 N ATOM 453 CA ASP A 29 -9.362 3.351 -2.685 1.00 0.00 C ATOM 454 C ASP A 29 -8.966 2.185 -1.821 1.00 0.00 C ATOM 455 O ASP A 29 -9.827 1.410 -1.381 1.00 0.00 O ATOM 456 CB ASP A 29 -10.732 3.048 -3.337 1.00 0.00 C ATOM 457 CG ASP A 29 -11.445 4.260 -3.835 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.803 4.310 -5.030 1.00 0.00 O ATOM 459 OD2 ASP A 29 -11.664 5.202 -3.040 1.00 0.00 O ATOM 0 H ASP A 29 -7.950 4.672 -3.540 1.00 0.00 H new ATOM 0 HA ASP A 29 -9.466 4.237 -2.058 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.583 2.359 -4.168 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -11.365 2.539 -2.610 1.00 0.00 H new ATOM 464 N ALA A 30 -7.689 2.045 -1.555 1.00 0.00 N ATOM 465 CA ALA A 30 -7.241 0.988 -0.677 1.00 0.00 C ATOM 466 C ALA A 30 -7.739 1.248 0.724 1.00 0.00 C ATOM 467 O ALA A 30 -7.922 2.401 1.124 1.00 0.00 O ATOM 468 CB ALA A 30 -5.737 0.867 -0.684 1.00 0.00 C ATOM 0 H ALA A 30 -6.950 2.641 -1.928 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.650 0.045 -1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.434 0.063 -0.013 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.395 0.645 -1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.295 1.805 -0.349 1.00 0.00 H new ATOM 474 N LYS A 31 -7.964 0.200 1.456 1.00 0.00 N ATOM 475 CA LYS A 31 -8.453 0.327 2.804 1.00 0.00 C ATOM 476 C LYS A 31 -7.333 0.727 3.717 1.00 0.00 C ATOM 477 O LYS A 31 -7.547 1.388 4.722 1.00 0.00 O ATOM 478 CB LYS A 31 -9.142 -0.951 3.251 1.00 0.00 C ATOM 479 CG LYS A 31 -10.462 -1.164 2.532 1.00 0.00 C ATOM 480 CD LYS A 31 -11.105 -2.482 2.881 1.00 0.00 C ATOM 481 CE LYS A 31 -12.543 -2.550 2.364 1.00 0.00 C ATOM 482 NZ LYS A 31 -12.655 -2.320 0.905 1.00 0.00 N ATOM 0 H LYS A 31 -7.817 -0.760 1.145 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.205 1.115 2.843 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.486 -1.801 3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.316 -0.912 4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.144 -0.353 2.785 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.297 -1.118 1.456 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.523 -3.298 2.453 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.098 -2.618 3.962 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.961 -3.528 2.603 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.145 -1.808 2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.594 -2.625 0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.529 -1.308 0.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.921 -2.866 0.410 1.00 0.00 H new ATOM 496 N TYR A 32 -6.146 0.319 3.349 1.00 0.00 N ATOM 497 CA TYR A 32 -4.927 0.704 4.005 1.00 0.00 C ATOM 498 C TYR A 32 -3.751 0.285 3.170 1.00 0.00 C ATOM 499 O TYR A 32 -3.909 -0.457 2.201 1.00 0.00 O ATOM 500 CB TYR A 32 -4.813 0.198 5.474 1.00 0.00 C ATOM 501 CG TYR A 32 -5.074 -1.280 5.722 1.00 0.00 C ATOM 502 CD1 TYR A 32 -6.345 -1.723 6.066 1.00 0.00 C ATOM 503 CD2 TYR A 32 -4.055 -2.216 5.656 1.00 0.00 C ATOM 504 CE1 TYR A 32 -6.592 -3.047 6.336 1.00 0.00 C ATOM 505 CE2 TYR A 32 -4.298 -3.549 5.917 1.00 0.00 C ATOM 506 CZ TYR A 32 -5.570 -3.958 6.259 1.00 0.00 C ATOM 507 OH TYR A 32 -5.817 -5.276 6.534 1.00 0.00 O ATOM 0 H TYR A 32 -5.999 -0.310 2.560 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.937 1.791 4.092 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.811 0.429 5.834 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.511 0.771 6.084 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.156 -1.012 6.122 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.056 -1.898 5.397 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.586 -3.369 6.608 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.496 -4.269 5.854 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.990 -5.792 6.434 1.00 0.00 H new ATOM 517 N GLY A 33 -2.615 0.789 3.503 1.00 0.00 N ATOM 518 CA GLY A 33 -1.411 0.451 2.823 1.00 0.00 C ATOM 519 C GLY A 33 -0.351 0.242 3.840 1.00 0.00 C ATOM 520 O GLY A 33 -0.311 0.969 4.836 1.00 0.00 O ATOM 0 H GLY A 33 -2.492 1.456 4.265 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.550 -0.451 2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.126 1.247 2.134 1.00 0.00 H new ATOM 524 N SER A 34 0.473 -0.729 3.642 1.00 0.00 N ATOM 525 CA SER A 34 1.489 -1.029 4.593 1.00 0.00 C ATOM 526 C SER A 34 2.756 -1.415 3.857 1.00 0.00 C ATOM 527 O SER A 34 2.786 -1.437 2.620 1.00 0.00 O ATOM 528 CB SER A 34 1.019 -2.140 5.561 1.00 0.00 C ATOM 529 OG SER A 34 1.947 -2.340 6.623 1.00 0.00 O ATOM 0 H SER A 34 0.463 -1.335 2.821 1.00 0.00 H new ATOM 0 HA SER A 34 1.698 -0.150 5.202 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.045 -1.876 5.973 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.890 -3.072 5.010 1.00 0.00 H new ATOM 0 HG SER A 34 1.618 -3.047 7.216 1.00 0.00 H new ATOM 535 N CYS A 35 3.770 -1.732 4.588 1.00 0.00 N ATOM 536 CA CYS A 35 5.033 -2.017 4.009 1.00 0.00 C ATOM 537 C CYS A 35 5.224 -3.506 3.990 1.00 0.00 C ATOM 538 O CYS A 35 4.988 -4.185 4.996 1.00 0.00 O ATOM 539 CB CYS A 35 6.138 -1.364 4.823 1.00 0.00 C ATOM 540 SG CYS A 35 7.714 -1.198 3.944 1.00 0.00 S ATOM 0 H CYS A 35 3.744 -1.800 5.605 1.00 0.00 H new ATOM 0 HA CYS A 35 5.073 -1.623 2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.805 -0.375 5.138 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.300 -1.949 5.728 1.00 0.00 H new ATOM 545 N SER A 36 5.597 -4.019 2.869 1.00 0.00 N ATOM 546 CA SER A 36 5.860 -5.401 2.728 1.00 0.00 C ATOM 547 C SER A 36 6.989 -5.499 1.752 1.00 0.00 C ATOM 548 O SER A 36 6.961 -4.818 0.726 1.00 0.00 O ATOM 549 CB SER A 36 4.590 -6.130 2.228 1.00 0.00 C ATOM 550 OG SER A 36 4.763 -7.547 2.128 1.00 0.00 O ATOM 0 H SER A 36 5.729 -3.478 2.014 1.00 0.00 H new ATOM 0 HA SER A 36 6.131 -5.876 3.671 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.764 -5.917 2.907 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.310 -5.734 1.252 1.00 0.00 H new ATOM 0 HG SER A 36 5.427 -7.747 1.435 1.00 0.00 H new ATOM 556 N HIS A 37 8.028 -6.240 2.115 1.00 0.00 N ATOM 557 CA HIS A 37 9.220 -6.433 1.271 1.00 0.00 C ATOM 558 C HIS A 37 10.003 -5.117 1.128 1.00 0.00 C ATOM 559 O HIS A 37 10.908 -5.002 0.294 1.00 0.00 O ATOM 560 CB HIS A 37 8.839 -6.992 -0.127 1.00 0.00 C ATOM 561 CG HIS A 37 8.153 -8.336 -0.116 1.00 0.00 C ATOM 562 ND1 HIS A 37 6.796 -8.516 0.102 1.00 0.00 N ATOM 563 CD2 HIS A 37 8.655 -9.570 -0.338 1.00 0.00 C ATOM 564 CE1 HIS A 37 6.528 -9.816 0.006 1.00 0.00 C ATOM 565 NE2 HIS A 37 7.623 -10.505 -0.265 1.00 0.00 N ATOM 0 H HIS A 37 8.076 -6.731 3.008 1.00 0.00 H new ATOM 0 HA HIS A 37 9.858 -7.167 1.763 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.187 -6.273 -0.623 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.744 -7.069 -0.729 1.00 0.00 H new ATOM 0 HD2 HIS A 37 9.691 -9.797 -0.540 1.00 0.00 H new ATOM 0 HE1 HIS A 37 5.547 -10.250 0.133 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.698 -11.514 -0.394 1.00 0.00 H new ATOM 573 N GLY A 38 9.685 -4.142 1.976 1.00 0.00 N ATOM 574 CA GLY A 38 10.323 -2.855 1.892 1.00 0.00 C ATOM 575 C GLY A 38 9.656 -1.973 0.863 1.00 0.00 C ATOM 576 O GLY A 38 10.230 -0.978 0.418 1.00 0.00 O ATOM 0 H GLY A 38 8.993 -4.229 2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.291 -2.367 2.866 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.374 -2.985 1.635 1.00 0.00 H new ATOM 580 N ASP A 39 8.456 -2.334 0.477 1.00 0.00 N ATOM 581 CA ASP A 39 7.702 -1.584 -0.508 1.00 0.00 C ATOM 582 C ASP A 39 6.299 -1.338 -0.039 1.00 0.00 C ATOM 583 O ASP A 39 5.841 -1.937 0.939 1.00 0.00 O ATOM 584 CB ASP A 39 7.658 -2.306 -1.848 1.00 0.00 C ATOM 585 CG ASP A 39 8.945 -2.196 -2.640 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.100 -1.213 -3.400 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.821 -3.087 -2.530 1.00 0.00 O ATOM 0 H ASP A 39 7.971 -3.157 0.835 1.00 0.00 H new ATOM 0 HA ASP A 39 8.214 -0.630 -0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.436 -3.359 -1.676 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.840 -1.900 -2.443 1.00 0.00 H new ATOM 592 N CYS A 40 5.614 -0.491 -0.758 1.00 0.00 N ATOM 593 CA CYS A 40 4.262 -0.107 -0.442 1.00 0.00 C ATOM 594 C CYS A 40 3.282 -1.100 -1.032 1.00 0.00 C ATOM 595 O CYS A 40 3.216 -1.286 -2.256 1.00 0.00 O ATOM 596 CB CYS A 40 3.987 1.293 -0.981 1.00 0.00 C ATOM 597 SG CYS A 40 2.298 1.899 -0.721 1.00 0.00 S ATOM 0 H CYS A 40 5.984 -0.040 -1.594 1.00 0.00 H new ATOM 0 HA CYS A 40 4.137 -0.102 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.682 1.989 -0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.199 1.302 -2.050 1.00 0.00 H new ATOM 602 N TYR A 41 2.574 -1.765 -0.173 1.00 0.00 N ATOM 603 CA TYR A 41 1.578 -2.714 -0.563 1.00 0.00 C ATOM 604 C TYR A 41 0.219 -2.183 -0.190 1.00 0.00 C ATOM 605 O TYR A 41 -0.051 -1.892 0.986 1.00 0.00 O ATOM 606 CB TYR A 41 1.844 -4.103 0.064 1.00 0.00 C ATOM 607 CG TYR A 41 2.931 -4.921 -0.639 1.00 0.00 C ATOM 608 CD1 TYR A 41 2.757 -6.278 -0.874 1.00 0.00 C ATOM 609 CD2 TYR A 41 4.104 -4.336 -1.093 1.00 0.00 C ATOM 610 CE1 TYR A 41 3.718 -7.016 -1.533 1.00 0.00 C ATOM 611 CE2 TYR A 41 5.065 -5.067 -1.748 1.00 0.00 C ATOM 612 CZ TYR A 41 4.871 -6.401 -1.967 1.00 0.00 C ATOM 613 OH TYR A 41 5.823 -7.125 -2.634 1.00 0.00 O ATOM 0 H TYR A 41 2.674 -1.662 0.837 1.00 0.00 H new ATOM 0 HA TYR A 41 1.618 -2.852 -1.643 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.127 -3.968 1.108 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.916 -4.674 0.057 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.854 -6.764 -0.535 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.265 -3.281 -0.928 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.567 -8.071 -1.708 1.00 0.00 H new ATOM 0 HE2 TYR A 41 5.971 -4.588 -2.089 1.00 0.00 H new ATOM 0 HH TYR A 41 6.304 -7.696 -1.999 1.00 0.00 H new ATOM 623 N CYS A 42 -0.606 -2.003 -1.181 1.00 0.00 N ATOM 624 CA CYS A 42 -1.937 -1.485 -0.984 1.00 0.00 C ATOM 625 C CYS A 42 -2.870 -2.637 -0.657 1.00 0.00 C ATOM 626 O CYS A 42 -2.926 -3.623 -1.394 1.00 0.00 O ATOM 627 CB CYS A 42 -2.421 -0.772 -2.249 1.00 0.00 C ATOM 628 SG CYS A 42 -1.307 0.536 -2.887 1.00 0.00 S ATOM 0 H CYS A 42 -0.378 -2.211 -2.153 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.929 -0.768 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.566 -1.516 -3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.396 -0.329 -2.046 1.00 0.00 H new ATOM 633 N TYR A 43 -3.578 -2.533 0.433 1.00 0.00 N ATOM 634 CA TYR A 43 -4.471 -3.578 0.846 1.00 0.00 C ATOM 635 C TYR A 43 -5.902 -3.219 0.545 1.00 0.00 C ATOM 636 O TYR A 43 -6.441 -2.196 1.022 1.00 0.00 O ATOM 637 CB TYR A 43 -4.275 -3.943 2.321 1.00 0.00 C ATOM 638 CG TYR A 43 -2.916 -4.548 2.610 1.00 0.00 C ATOM 639 CD1 TYR A 43 -1.809 -3.745 2.802 1.00 0.00 C ATOM 640 CD2 TYR A 43 -2.739 -5.922 2.667 1.00 0.00 C ATOM 641 CE1 TYR A 43 -0.569 -4.281 3.040 1.00 0.00 C ATOM 642 CE2 TYR A 43 -1.495 -6.468 2.911 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.415 -5.639 3.094 1.00 0.00 C ATOM 644 OH TYR A 43 0.830 -6.171 3.332 1.00 0.00 O ATOM 0 H TYR A 43 -3.553 -1.726 1.057 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.226 -4.468 0.266 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.405 -3.049 2.930 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.051 -4.648 2.621 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.922 -2.672 2.764 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -3.587 -6.574 2.518 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.283 -3.633 3.184 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.372 -7.540 2.958 1.00 0.00 H new ATOM 0 HH TYR A 43 0.771 -7.149 3.341 1.00 0.00 H new ATOM 654 N TYR A 44 -6.488 -4.030 -0.265 1.00 0.00 N ATOM 655 CA TYR A 44 -7.842 -3.890 -0.682 1.00 0.00 C ATOM 656 C TYR A 44 -8.628 -5.019 -0.056 1.00 0.00 C ATOM 657 O TYR A 44 -8.084 -5.796 0.744 1.00 0.00 O ATOM 658 CB TYR A 44 -7.932 -3.988 -2.219 1.00 0.00 C ATOM 659 CG TYR A 44 -7.051 -3.002 -2.956 1.00 0.00 C ATOM 660 CD1 TYR A 44 -5.864 -3.408 -3.554 1.00 0.00 C ATOM 661 CD2 TYR A 44 -7.395 -1.668 -3.036 1.00 0.00 C ATOM 662 CE1 TYR A 44 -5.052 -2.503 -4.202 1.00 0.00 C ATOM 663 CE2 TYR A 44 -6.592 -0.765 -3.688 1.00 0.00 C ATOM 664 CZ TYR A 44 -5.424 -1.184 -4.268 1.00 0.00 C ATOM 665 OH TYR A 44 -4.607 -0.272 -4.880 1.00 0.00 O ATOM 0 H TYR A 44 -6.021 -4.840 -0.671 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.239 -2.923 -0.374 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.661 -4.999 -2.524 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.967 -3.830 -2.522 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.574 -4.447 -3.510 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.312 -1.328 -2.578 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.128 -2.830 -4.655 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.881 0.274 -3.743 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.785 -0.268 -5.844 1.00 0.00 H new ATOM 675 N HIS A 45 -9.868 -5.117 -0.394 1.00 0.00 N ATOM 676 CA HIS A 45 -10.693 -6.184 0.077 1.00 0.00 C ATOM 677 C HIS A 45 -11.206 -6.927 -1.123 1.00 0.00 C ATOM 678 O HIS A 45 -11.589 -6.307 -2.111 1.00 0.00 O ATOM 679 CB HIS A 45 -11.861 -5.634 0.909 1.00 0.00 C ATOM 680 CG HIS A 45 -12.764 -6.675 1.501 1.00 0.00 C ATOM 681 ND1 HIS A 45 -14.130 -6.683 1.367 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.463 -7.732 2.272 1.00 0.00 C ATOM 683 CE1 HIS A 45 -14.605 -7.724 2.049 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.624 -8.400 2.624 1.00 0.00 N ATOM 0 H HIS A 45 -10.344 -4.457 -1.009 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.119 -6.852 0.719 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.456 -5.024 1.717 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.457 -4.974 0.279 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -14.684 -6.010 0.838 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.466 -8.018 2.572 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.651 -7.982 2.123 1.00 0.00 H new ATOM 692 N CYS A 46 -11.173 -8.212 -1.064 1.00 0.00 N ATOM 693 CA CYS A 46 -11.666 -9.010 -2.138 1.00 0.00 C ATOM 694 C CYS A 46 -13.187 -9.087 -2.060 1.00 0.00 C ATOM 695 O CYS A 46 -13.859 -8.336 -2.811 1.00 0.00 O ATOM 696 CB CYS A 46 -10.993 -10.384 -2.149 1.00 0.00 C ATOM 697 SG CYS A 46 -9.185 -10.317 -2.484 1.00 0.00 S ATOM 698 OXT CYS A 46 -13.728 -9.815 -1.195 1.00 0.00 O ATOM 0 H CYS A 46 -10.805 -8.741 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 46 -11.413 -8.545 -3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.158 -10.868 -1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -11.471 -11.007 -2.905 1.00 0.00 H new TER 703 CYS A 46