USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 NoAdj-H: A 38 HIS HE2 : A 38 HIS NE2 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 30 HIS : no HD1:sc= -16.2! C(o=-16!,f=-18!) USER MOD Set 1.2: A 42 SER OG : rot 180:sc= 0.0594 USER MOD Set 2.1: A 28 THR OG1 : rot 43:sc= 0.0897 USER MOD Set 2.2: A 37 HIS : no HD1:sc= -3.39! C(o=-3.3!,f=-2.9!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -176:sc= 0.00587 USER MOD Single : A 32 THR OG1 : rot -56:sc= -5.45! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= -0.37 USER MOD Single : A 46 HIS : no HD1:sc= -5.47! C(o=-5.5!,f=-4.2!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 169:sc= -1.7! (180deg=-1.79) USER MOD Single : A 58 HIS : no HD1:sc= -0.503 K(o=-0.5,f=-3.9!) USER MOD Single : A 60 ASN : amide:sc= -1.16 X(o=-1.2,f=-0.76) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 99.525 -9.794 1.597 1.00 0.00 N ATOM 2 CA ARG A 16 98.125 -10.187 1.708 1.00 0.00 C ATOM 3 C ARG A 16 97.429 -10.050 0.358 1.00 0.00 C ATOM 4 O ARG A 16 97.875 -9.293 -0.504 1.00 0.00 O ATOM 5 CB ARG A 16 97.408 -9.335 2.758 1.00 0.00 C ATOM 6 CG ARG A 16 97.783 -9.688 4.189 1.00 0.00 C ATOM 7 CD ARG A 16 96.997 -10.889 4.689 1.00 0.00 C ATOM 8 NE ARG A 16 97.631 -12.152 4.317 1.00 0.00 N ATOM 9 CZ ARG A 16 98.687 -12.663 4.943 1.00 0.00 C ATOM 10 NH1 ARG A 16 99.231 -12.024 5.972 1.00 0.00 N ATOM 11 NH2 ARG A 16 99.204 -13.817 4.541 1.00 0.00 N ATOM 0 HA ARG A 16 98.085 -11.230 2.022 1.00 0.00 H new ATOM 0 HB2 ARG A 16 97.638 -8.285 2.580 1.00 0.00 H new ATOM 0 HB3 ARG A 16 96.331 -9.451 2.634 1.00 0.00 H new ATOM 0 HG2 ARG A 16 98.850 -9.901 4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 16 97.595 -8.832 4.838 1.00 0.00 H new ATOM 0 HD2 ARG A 16 96.904 -10.836 5.774 1.00 0.00 H new ATOM 0 HD3 ARG A 16 95.987 -10.857 4.281 1.00 0.00 H new ATOM 0 HE ARG A 16 97.241 -12.672 3.531 1.00 0.00 H new ATOM 0 HH11 ARG A 16 98.839 -11.136 6.286 1.00 0.00 H new ATOM 0 HH12 ARG A 16 100.041 -12.421 6.448 1.00 0.00 H new ATOM 0 HH21 ARG A 16 98.791 -14.313 3.751 1.00 0.00 H new ATOM 0 HH22 ARG A 16 100.014 -14.208 5.022 1.00 0.00 H new ATOM 25 N GLU A 17 96.339 -10.788 0.177 1.00 0.00 N ATOM 26 CA GLU A 17 95.590 -10.745 -1.075 1.00 0.00 C ATOM 27 C GLU A 17 94.159 -10.262 -0.847 1.00 0.00 C ATOM 28 O GLU A 17 93.224 -10.738 -1.490 1.00 0.00 O ATOM 29 CB GLU A 17 95.585 -12.127 -1.734 1.00 0.00 C ATOM 30 CG GLU A 17 96.329 -12.171 -3.059 1.00 0.00 C ATOM 31 CD GLU A 17 95.406 -12.021 -4.253 1.00 0.00 C ATOM 32 OE1 GLU A 17 94.610 -11.059 -4.271 1.00 0.00 O ATOM 33 OE2 GLU A 17 95.478 -12.867 -5.170 1.00 0.00 O ATOM 0 H GLU A 17 95.955 -11.421 0.878 1.00 0.00 H new ATOM 0 HA GLU A 17 96.082 -10.035 -1.740 1.00 0.00 H new ATOM 0 HB2 GLU A 17 96.034 -12.848 -1.051 1.00 0.00 H new ATOM 0 HB3 GLU A 17 94.553 -12.440 -1.895 1.00 0.00 H new ATOM 0 HG2 GLU A 17 97.075 -11.376 -3.079 1.00 0.00 H new ATOM 0 HG3 GLU A 17 96.868 -13.115 -3.138 1.00 0.00 H new ATOM 40 N SER A 18 93.998 -9.309 0.064 1.00 0.00 N ATOM 41 CA SER A 18 92.682 -8.759 0.369 1.00 0.00 C ATOM 42 C SER A 18 92.439 -7.479 -0.424 1.00 0.00 C ATOM 43 O SER A 18 93.379 -6.848 -0.903 1.00 0.00 O ATOM 44 CB SER A 18 92.560 -8.474 1.868 1.00 0.00 C ATOM 45 OG SER A 18 92.106 -9.620 2.569 1.00 0.00 O ATOM 0 H SER A 18 94.761 -8.901 0.604 1.00 0.00 H new ATOM 0 HA SER A 18 91.929 -9.495 0.085 1.00 0.00 H new ATOM 0 HB2 SER A 18 93.527 -8.162 2.262 1.00 0.00 H new ATOM 0 HB3 SER A 18 91.868 -7.647 2.029 1.00 0.00 H new ATOM 0 HG SER A 18 92.038 -9.413 3.525 1.00 0.00 H new ATOM 51 N LYS A 19 91.170 -7.106 -0.567 1.00 0.00 N ATOM 52 CA LYS A 19 90.800 -5.913 -1.303 1.00 0.00 C ATOM 53 C LYS A 19 90.300 -4.811 -0.363 1.00 0.00 C ATOM 54 O LYS A 19 90.497 -4.882 0.850 1.00 0.00 O ATOM 55 CB LYS A 19 89.743 -6.254 -2.357 1.00 0.00 C ATOM 56 CG LYS A 19 88.368 -6.572 -1.788 1.00 0.00 C ATOM 57 CD LYS A 19 88.287 -8.007 -1.295 1.00 0.00 C ATOM 58 CE LYS A 19 86.936 -8.629 -1.612 1.00 0.00 C ATOM 59 NZ LYS A 19 86.861 -10.053 -1.181 1.00 0.00 N ATOM 0 H LYS A 19 90.380 -7.621 -0.178 1.00 0.00 H new ATOM 0 HA LYS A 19 91.688 -5.532 -1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 19 89.652 -5.415 -3.047 1.00 0.00 H new ATOM 0 HB3 LYS A 19 90.089 -7.109 -2.938 1.00 0.00 H new ATOM 0 HG2 LYS A 19 88.147 -5.891 -0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 19 87.609 -6.406 -2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 19 89.078 -8.597 -1.758 1.00 0.00 H new ATOM 0 HD3 LYS A 19 88.458 -8.033 -0.219 1.00 0.00 H new ATOM 0 HE2 LYS A 19 86.150 -8.059 -1.117 1.00 0.00 H new ATOM 0 HE3 LYS A 19 86.750 -8.565 -2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 85.924 -10.438 -1.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 87.594 -10.603 -1.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 87.012 -10.113 -0.154 1.00 0.00 H new ATOM 73 N CYS A 20 89.677 -3.781 -0.939 1.00 0.00 N ATOM 74 CA CYS A 20 89.179 -2.642 -0.177 1.00 0.00 C ATOM 75 C CYS A 20 87.658 -2.564 -0.144 1.00 0.00 C ATOM 76 O CYS A 20 87.077 -1.642 -0.714 1.00 0.00 O ATOM 77 CB CYS A 20 89.705 -1.354 -0.793 1.00 0.00 C ATOM 78 SG CYS A 20 89.294 0.141 0.160 1.00 0.00 S ATOM 0 H CYS A 20 89.506 -3.716 -1.942 1.00 0.00 H new ATOM 0 HA CYS A 20 89.531 -2.774 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 20 90.788 -1.425 -0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 20 89.301 -1.253 -1.800 1.00 0.00 H new ATOM 83 N PRO A 21 86.981 -3.493 0.539 1.00 0.00 N ATOM 84 CA PRO A 21 85.535 -3.467 0.639 1.00 0.00 C ATOM 85 C PRO A 21 85.083 -2.642 1.834 1.00 0.00 C ATOM 86 O PRO A 21 84.622 -3.187 2.834 1.00 0.00 O ATOM 87 CB PRO A 21 85.197 -4.941 0.833 1.00 0.00 C ATOM 88 CG PRO A 21 86.354 -5.495 1.602 1.00 0.00 C ATOM 89 CD PRO A 21 87.553 -4.623 1.292 1.00 0.00 C ATOM 0 HA PRO A 21 85.046 -3.015 -0.224 1.00 0.00 H new ATOM 0 HB2 PRO A 21 84.262 -5.065 1.379 1.00 0.00 H new ATOM 0 HB3 PRO A 21 85.077 -5.449 -0.124 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.142 -5.493 2.671 1.00 0.00 H new ATOM 0 HG3 PRO A 21 86.546 -6.529 1.317 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.049 -4.287 2.202 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.297 -5.160 0.704 1.00 0.00 H new ATOM 97 N THR A 22 85.229 -1.321 1.737 1.00 0.00 N ATOM 98 CA THR A 22 84.842 -0.451 2.827 1.00 0.00 C ATOM 99 C THR A 22 83.347 -0.189 2.786 1.00 0.00 C ATOM 100 O THR A 22 82.769 -0.026 1.711 1.00 0.00 O ATOM 101 CB THR A 22 85.610 0.867 2.746 1.00 0.00 C ATOM 102 OG1 THR A 22 86.941 0.652 2.318 1.00 0.00 O ATOM 103 CG2 THR A 22 85.665 1.609 4.060 1.00 0.00 C ATOM 0 H THR A 22 85.609 -0.842 0.921 1.00 0.00 H new ATOM 0 HA THR A 22 85.085 -0.942 3.769 1.00 0.00 H new ATOM 0 HB THR A 22 85.060 1.474 2.027 1.00 0.00 H new ATOM 0 HG1 THR A 22 87.431 1.501 2.333 1.00 0.00 H new ATOM 0 HG21 THR A 22 86.225 2.535 3.932 1.00 0.00 H new ATOM 0 HG22 THR A 22 84.652 1.840 4.390 1.00 0.00 H new ATOM 0 HG23 THR A 22 86.158 0.988 4.808 1.00 0.00 H new ATOM 111 N PRO A 23 82.691 -0.129 3.957 1.00 0.00 N ATOM 112 CA PRO A 23 81.256 0.130 4.033 1.00 0.00 C ATOM 113 C PRO A 23 80.842 1.300 3.146 1.00 0.00 C ATOM 114 O PRO A 23 79.677 1.426 2.771 1.00 0.00 O ATOM 115 CB PRO A 23 81.038 0.468 5.507 1.00 0.00 C ATOM 116 CG PRO A 23 82.113 -0.274 6.223 1.00 0.00 C ATOM 117 CD PRO A 23 83.297 -0.293 5.294 1.00 0.00 C ATOM 0 HA PRO A 23 80.662 -0.716 3.687 1.00 0.00 H new ATOM 0 HB2 PRO A 23 81.111 1.541 5.683 1.00 0.00 H new ATOM 0 HB3 PRO A 23 80.049 0.157 5.844 1.00 0.00 H new ATOM 0 HG2 PRO A 23 82.364 0.215 7.164 1.00 0.00 H new ATOM 0 HG3 PRO A 23 81.792 -1.287 6.466 1.00 0.00 H new ATOM 0 HD2 PRO A 23 83.996 0.512 5.519 1.00 0.00 H new ATOM 0 HD3 PRO A 23 83.852 -1.228 5.371 1.00 0.00 H new ATOM 125 N GLY A 24 81.807 2.157 2.818 1.00 0.00 N ATOM 126 CA GLY A 24 81.523 3.301 1.984 1.00 0.00 C ATOM 127 C GLY A 24 82.374 3.363 0.723 1.00 0.00 C ATOM 128 O GLY A 24 81.885 3.793 -0.321 1.00 0.00 O ATOM 0 H GLY A 24 82.779 2.075 3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 24 80.470 3.282 1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 24 81.681 4.211 2.564 1.00 0.00 H new ATOM 132 N CYS A 25 83.654 2.969 0.810 1.00 0.00 N ATOM 133 CA CYS A 25 84.533 3.035 -0.363 1.00 0.00 C ATOM 134 C CYS A 25 83.826 2.507 -1.608 1.00 0.00 C ATOM 135 O CYS A 25 82.926 1.672 -1.515 1.00 0.00 O ATOM 136 CB CYS A 25 85.870 2.282 -0.194 1.00 0.00 C ATOM 137 SG CYS A 25 87.045 2.772 -1.519 1.00 0.00 S ATOM 0 H CYS A 25 84.093 2.610 1.658 1.00 0.00 H new ATOM 0 HA CYS A 25 84.769 4.093 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.299 2.503 0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 25 85.697 1.206 -0.230 1.00 0.00 H new ATOM 142 N ASP A 26 84.231 3.008 -2.772 1.00 0.00 N ATOM 143 CA ASP A 26 83.629 2.595 -4.030 1.00 0.00 C ATOM 144 C ASP A 26 84.582 1.727 -4.841 1.00 0.00 C ATOM 145 O ASP A 26 84.155 0.820 -5.552 1.00 0.00 O ATOM 146 CB ASP A 26 83.229 3.825 -4.844 1.00 0.00 C ATOM 147 CG ASP A 26 82.240 3.496 -5.946 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.078 3.173 -5.623 1.00 0.00 O ATOM 149 OD2 ASP A 26 82.630 3.561 -7.131 1.00 0.00 O ATOM 0 H ASP A 26 84.974 3.700 -2.867 1.00 0.00 H new ATOM 0 HA ASP A 26 82.742 2.004 -3.802 1.00 0.00 H new ATOM 0 HB2 ASP A 26 82.793 4.570 -4.179 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.121 4.272 -5.282 1.00 0.00 H new ATOM 154 N GLY A 27 85.874 2.020 -4.746 1.00 0.00 N ATOM 155 CA GLY A 27 86.855 1.264 -5.496 1.00 0.00 C ATOM 156 C GLY A 27 86.986 1.786 -6.903 1.00 0.00 C ATOM 157 O GLY A 27 86.830 1.052 -7.879 1.00 0.00 O ATOM 0 H GLY A 27 86.257 2.765 -4.165 1.00 0.00 H new ATOM 0 HA2 GLY A 27 87.821 1.318 -4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.567 0.213 -5.521 1.00 0.00 H new ATOM 161 N THR A 28 87.256 3.072 -6.984 1.00 0.00 N ATOM 162 CA THR A 28 87.405 3.762 -8.241 1.00 0.00 C ATOM 163 C THR A 28 88.225 5.036 -8.048 1.00 0.00 C ATOM 164 O THR A 28 87.911 5.864 -7.192 1.00 0.00 O ATOM 165 CB THR A 28 86.019 4.081 -8.810 1.00 0.00 C ATOM 166 OG1 THR A 28 85.662 3.150 -9.817 1.00 0.00 O ATOM 167 CG2 THR A 28 85.891 5.470 -9.402 1.00 0.00 C ATOM 0 H THR A 28 87.379 3.671 -6.168 1.00 0.00 H new ATOM 0 HA THR A 28 87.937 3.126 -8.948 1.00 0.00 H new ATOM 0 HB THR A 28 85.350 4.020 -7.951 1.00 0.00 H new ATOM 0 HG1 THR A 28 85.910 2.246 -9.530 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.879 5.612 -9.781 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.098 6.214 -8.633 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.604 5.585 -10.218 1.00 0.00 H new ATOM 175 N GLY A 29 89.271 5.188 -8.852 1.00 0.00 N ATOM 176 CA GLY A 29 90.116 6.365 -8.759 1.00 0.00 C ATOM 177 C GLY A 29 91.347 6.144 -7.900 1.00 0.00 C ATOM 178 O GLY A 29 91.923 7.102 -7.399 1.00 0.00 O ATOM 0 H GLY A 29 89.550 4.517 -9.568 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.427 6.662 -9.760 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.536 7.191 -8.347 1.00 0.00 H new ATOM 182 N HIS A 30 91.767 4.877 -7.780 1.00 0.00 N ATOM 183 CA HIS A 30 92.961 4.475 -7.014 1.00 0.00 C ATOM 184 C HIS A 30 93.429 5.547 -6.028 1.00 0.00 C ATOM 185 O HIS A 30 92.682 6.436 -5.661 1.00 0.00 O ATOM 186 CB HIS A 30 94.056 4.153 -8.019 1.00 0.00 C ATOM 187 CG HIS A 30 95.011 3.057 -7.638 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.333 3.320 -7.366 1.00 0.00 N ATOM 189 CD2 HIS A 30 94.806 1.719 -7.582 1.00 0.00 C ATOM 190 CE1 HIS A 30 96.900 2.140 -7.162 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.012 1.144 -7.281 1.00 0.00 N ATOM 0 H HIS A 30 91.284 4.092 -8.216 1.00 0.00 H new ATOM 0 HA HIS A 30 92.715 3.607 -6.403 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.584 3.882 -8.963 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.632 5.061 -8.199 1.00 0.00 H new ATOM 0 HD2 HIS A 30 93.870 1.204 -7.744 1.00 0.00 H new ATOM 0 HE1 HIS A 30 97.945 1.999 -6.929 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.199 0.147 -7.169 1.00 0.00 H new ATOM 199 N VAL A 31 94.672 5.447 -5.597 1.00 0.00 N ATOM 200 CA VAL A 31 95.232 6.421 -4.654 1.00 0.00 C ATOM 201 C VAL A 31 95.396 7.808 -5.287 1.00 0.00 C ATOM 202 O VAL A 31 95.213 8.818 -4.611 1.00 0.00 O ATOM 203 CB VAL A 31 96.596 5.960 -4.101 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.595 5.762 -5.230 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.129 6.950 -3.074 1.00 0.00 C ATOM 0 H VAL A 31 95.317 4.709 -5.878 1.00 0.00 H new ATOM 0 HA VAL A 31 94.516 6.490 -3.835 1.00 0.00 H new ATOM 0 HB VAL A 31 96.452 5.002 -3.602 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.550 5.437 -4.818 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.220 5.005 -5.919 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.732 6.702 -5.764 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.092 6.602 -2.699 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.253 7.927 -3.541 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.425 7.030 -2.246 1.00 0.00 H new ATOM 215 N THR A 32 95.742 7.864 -6.572 1.00 0.00 N ATOM 216 CA THR A 32 95.924 9.135 -7.256 1.00 0.00 C ATOM 217 C THR A 32 94.860 9.324 -8.330 1.00 0.00 C ATOM 218 O THR A 32 94.816 10.362 -8.989 1.00 0.00 O ATOM 219 CB THR A 32 97.306 9.186 -7.908 1.00 0.00 C ATOM 220 OG1 THR A 32 97.318 8.414 -9.096 1.00 0.00 O ATOM 221 CG2 THR A 32 98.418 8.669 -7.023 1.00 0.00 C ATOM 0 H THR A 32 95.901 7.043 -7.156 1.00 0.00 H new ATOM 0 HA THR A 32 95.834 9.933 -6.519 1.00 0.00 H new ATOM 0 HB THR A 32 97.490 10.242 -8.107 1.00 0.00 H new ATOM 0 HG1 THR A 32 97.040 7.496 -8.893 1.00 0.00 H new ATOM 0 HG21 THR A 32 99.367 8.737 -7.554 1.00 0.00 H new ATOM 0 HG22 THR A 32 98.467 9.268 -6.114 1.00 0.00 H new ATOM 0 HG23 THR A 32 98.222 7.629 -6.762 1.00 0.00 H new ATOM 229 N GLY A 33 94.022 8.311 -8.525 1.00 0.00 N ATOM 230 CA GLY A 33 93.013 8.392 -9.544 1.00 0.00 C ATOM 231 C GLY A 33 93.629 8.263 -10.911 1.00 0.00 C ATOM 232 O GLY A 33 92.982 8.515 -11.927 1.00 0.00 O ATOM 0 H GLY A 33 94.030 7.441 -7.993 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.275 7.604 -9.396 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.485 9.342 -9.465 1.00 0.00 H new ATOM 236 N LEU A 34 94.889 7.846 -10.930 1.00 0.00 N ATOM 237 CA LEU A 34 95.612 7.670 -12.173 1.00 0.00 C ATOM 238 C LEU A 34 95.657 6.205 -12.540 1.00 0.00 C ATOM 239 O LEU A 34 96.300 5.813 -13.515 1.00 0.00 O ATOM 240 CB LEU A 34 97.017 8.234 -12.057 1.00 0.00 C ATOM 241 CG LEU A 34 97.034 9.635 -11.485 1.00 0.00 C ATOM 242 CD1 LEU A 34 98.423 10.006 -10.980 1.00 0.00 C ATOM 243 CD2 LEU A 34 96.545 10.641 -12.518 1.00 0.00 C ATOM 0 H LEU A 34 95.428 7.624 -10.093 1.00 0.00 H new ATOM 0 HA LEU A 34 95.092 8.214 -12.962 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.617 7.580 -11.424 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.484 8.241 -13.042 1.00 0.00 H new ATOM 0 HG LEU A 34 96.354 9.660 -10.634 1.00 0.00 H new ATOM 0 HD11 LEU A 34 98.405 11.018 -10.575 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.725 9.308 -10.199 1.00 0.00 H new ATOM 0 HD13 LEU A 34 99.135 9.958 -11.804 1.00 0.00 H new ATOM 0 HD21 LEU A 34 96.564 11.642 -12.088 1.00 0.00 H new ATOM 0 HD22 LEU A 34 97.194 10.609 -13.393 1.00 0.00 H new ATOM 0 HD23 LEU A 34 95.526 10.393 -12.814 1.00 0.00 H new ATOM 255 N TYR A 35 94.963 5.393 -11.747 1.00 0.00 N ATOM 256 CA TYR A 35 94.924 3.965 -11.997 1.00 0.00 C ATOM 257 C TYR A 35 93.505 3.549 -12.355 1.00 0.00 C ATOM 258 O TYR A 35 92.553 4.291 -12.110 1.00 0.00 O ATOM 259 CB TYR A 35 95.404 3.174 -10.778 1.00 0.00 C ATOM 260 CG TYR A 35 96.754 3.600 -10.237 1.00 0.00 C ATOM 261 CD1 TYR A 35 97.001 4.920 -9.913 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.775 2.679 -10.046 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.226 5.319 -9.418 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.003 3.067 -9.552 1.00 0.00 C ATOM 265 CZ TYR A 35 99.224 4.390 -9.242 1.00 0.00 C ATOM 266 OH TYR A 35 100.447 4.782 -8.749 1.00 0.00 O ATOM 0 H TYR A 35 94.427 5.700 -10.935 1.00 0.00 H new ATOM 0 HA TYR A 35 95.594 3.745 -12.828 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.663 3.271 -9.984 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.451 2.118 -11.043 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.221 5.654 -10.050 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.605 1.640 -10.288 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.400 6.356 -9.170 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.786 2.337 -9.409 1.00 0.00 H new ATOM 0 HH TYR A 35 101.039 4.003 -8.685 1.00 0.00 H new ATOM 276 N PRO A 36 93.322 2.355 -12.923 1.00 0.00 N ATOM 277 CA PRO A 36 91.999 1.866 -13.277 1.00 0.00 C ATOM 278 C PRO A 36 91.226 1.442 -12.034 1.00 0.00 C ATOM 279 O PRO A 36 90.637 0.360 -12.006 1.00 0.00 O ATOM 280 CB PRO A 36 92.278 0.654 -14.184 1.00 0.00 C ATOM 281 CG PRO A 36 93.760 0.631 -14.400 1.00 0.00 C ATOM 282 CD PRO A 36 94.368 1.383 -13.251 1.00 0.00 C ATOM 0 HA PRO A 36 91.390 2.626 -13.767 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.938 -0.270 -13.716 1.00 0.00 H new ATOM 0 HB3 PRO A 36 91.747 0.746 -15.132 1.00 0.00 H new ATOM 0 HG2 PRO A 36 94.132 -0.393 -14.434 1.00 0.00 H new ATOM 0 HG3 PRO A 36 94.021 1.096 -15.350 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.592 0.727 -12.409 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.301 1.870 -13.533 1.00 0.00 H new ATOM 290 N HIS A 37 91.271 2.282 -10.985 1.00 0.00 N ATOM 291 CA HIS A 37 90.616 1.991 -9.721 1.00 0.00 C ATOM 292 C HIS A 37 91.564 1.198 -8.863 1.00 0.00 C ATOM 293 O HIS A 37 92.671 0.869 -9.284 1.00 0.00 O ATOM 294 CB HIS A 37 89.301 1.215 -9.881 1.00 0.00 C ATOM 295 CG HIS A 37 88.508 1.586 -11.095 1.00 0.00 C ATOM 296 ND1 HIS A 37 87.751 0.659 -11.770 1.00 0.00 N ATOM 297 CD2 HIS A 37 88.390 2.784 -11.711 1.00 0.00 C ATOM 298 CE1 HIS A 37 87.193 1.308 -12.773 1.00 0.00 C ATOM 299 NE2 HIS A 37 87.551 2.602 -12.781 1.00 0.00 N ATOM 0 H HIS A 37 91.763 3.175 -11.000 1.00 0.00 H new ATOM 0 HA HIS A 37 90.359 2.944 -9.259 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.525 0.149 -9.920 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.686 1.379 -8.996 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.866 3.708 -11.417 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.531 0.856 -13.497 1.00 0.00 H new ATOM 0 HE2 HIS A 37 87.257 3.312 -13.452 1.00 0.00 H new ATOM 307 N HIS A 38 91.117 0.872 -7.678 1.00 0.00 N ATOM 308 CA HIS A 38 91.917 0.080 -6.755 1.00 0.00 C ATOM 309 C HIS A 38 91.110 -1.089 -6.235 1.00 0.00 C ATOM 310 O HIS A 38 91.539 -2.240 -6.308 1.00 0.00 O ATOM 311 CB HIS A 38 92.427 0.928 -5.586 1.00 0.00 C ATOM 312 CG HIS A 38 91.345 1.489 -4.719 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.736 2.695 -4.951 1.00 0.00 N ATOM 314 CD2 HIS A 38 90.764 0.977 -3.606 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.809 2.878 -3.987 1.00 0.00 C ATOM 316 NE2 HIS A 38 89.788 1.857 -3.138 1.00 0.00 N ATOM 0 H HIS A 38 90.200 1.140 -7.320 1.00 0.00 H new ATOM 0 HA HIS A 38 92.783 -0.295 -7.301 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.090 0.319 -4.972 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.024 1.750 -5.981 1.00 0.00 H new ATOM 0 HD1 HIS A 38 90.946 3.338 -5.714 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.018 0.031 -3.151 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.167 3.743 -3.915 1.00 0.00 H new ATOM 324 N ARG A 39 89.934 -0.784 -5.704 1.00 0.00 N ATOM 325 CA ARG A 39 89.050 -1.800 -5.161 1.00 0.00 C ATOM 326 C ARG A 39 89.808 -2.794 -4.282 1.00 0.00 C ATOM 327 O ARG A 39 89.326 -3.899 -4.061 1.00 0.00 O ATOM 328 CB ARG A 39 88.337 -2.544 -6.293 1.00 0.00 C ATOM 329 CG ARG A 39 86.826 -2.602 -6.127 1.00 0.00 C ATOM 330 CD ARG A 39 86.398 -3.774 -5.255 1.00 0.00 C ATOM 331 NE ARG A 39 85.496 -3.358 -4.185 1.00 0.00 N ATOM 332 CZ ARG A 39 84.734 -4.198 -3.488 1.00 0.00 C ATOM 333 NH1 ARG A 39 84.763 -5.500 -3.744 1.00 0.00 N ATOM 334 NH2 ARG A 39 83.942 -3.736 -2.531 1.00 0.00 N ATOM 0 H ARG A 39 89.570 0.167 -5.639 1.00 0.00 H new ATOM 0 HA ARG A 39 88.311 -1.295 -4.539 1.00 0.00 H new ATOM 0 HB2 ARG A 39 88.572 -2.058 -7.240 1.00 0.00 H new ATOM 0 HB3 ARG A 39 88.727 -3.560 -6.351 1.00 0.00 H new ATOM 0 HG2 ARG A 39 86.473 -1.671 -5.684 1.00 0.00 H new ATOM 0 HG3 ARG A 39 86.356 -2.687 -7.107 1.00 0.00 H new ATOM 0 HD2 ARG A 39 85.906 -4.525 -5.873 1.00 0.00 H new ATOM 0 HD3 ARG A 39 87.280 -4.246 -4.823 1.00 0.00 H new ATOM 0 HE ARG A 39 85.447 -2.365 -3.958 1.00 0.00 H new ATOM 0 HH11 ARG A 39 85.372 -5.862 -4.478 1.00 0.00 H new ATOM 0 HH12 ARG A 39 84.177 -6.139 -3.206 1.00 0.00 H new ATOM 0 HH21 ARG A 39 83.916 -2.737 -2.328 1.00 0.00 H new ATOM 0 HH22 ARG A 39 83.358 -4.380 -1.997 1.00 0.00 H new ATOM 348 N SER A 40 90.990 -2.408 -3.781 1.00 0.00 N ATOM 349 CA SER A 40 91.763 -3.307 -2.932 1.00 0.00 C ATOM 350 C SER A 40 92.494 -2.582 -1.798 1.00 0.00 C ATOM 351 O SER A 40 92.335 -2.963 -0.638 1.00 0.00 O ATOM 352 CB SER A 40 92.745 -4.149 -3.746 1.00 0.00 C ATOM 353 OG SER A 40 94.026 -3.545 -3.797 1.00 0.00 O ATOM 0 H SER A 40 91.419 -1.498 -3.948 1.00 0.00 H new ATOM 0 HA SER A 40 91.034 -3.973 -2.469 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.827 -5.143 -3.305 1.00 0.00 H new ATOM 0 HB3 SER A 40 92.362 -4.280 -4.758 1.00 0.00 H new ATOM 0 HG SER A 40 94.632 -4.108 -4.323 1.00 0.00 H new ATOM 359 N LEU A 41 93.288 -1.546 -2.119 1.00 0.00 N ATOM 360 CA LEU A 41 94.030 -0.798 -1.091 1.00 0.00 C ATOM 361 C LEU A 41 95.232 -0.076 -1.686 1.00 0.00 C ATOM 362 O LEU A 41 95.400 1.127 -1.488 1.00 0.00 O ATOM 363 CB LEU A 41 94.526 -1.730 0.014 1.00 0.00 C ATOM 364 CG LEU A 41 95.147 -3.028 -0.497 1.00 0.00 C ATOM 365 CD1 LEU A 41 96.660 -2.997 -0.334 1.00 0.00 C ATOM 366 CD2 LEU A 41 94.558 -4.233 0.224 1.00 0.00 C ATOM 0 H LEU A 41 93.431 -1.211 -3.072 1.00 0.00 H new ATOM 0 HA LEU A 41 93.337 -0.066 -0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 41 95.263 -1.200 0.618 1.00 0.00 H new ATOM 0 HB3 LEU A 41 93.691 -1.973 0.671 1.00 0.00 H new ATOM 0 HG LEU A 41 94.915 -3.120 -1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 41 97.085 -3.930 -0.704 1.00 0.00 H new ATOM 0 HD12 LEU A 41 97.070 -2.162 -0.902 1.00 0.00 H new ATOM 0 HD13 LEU A 41 96.910 -2.877 0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 41 95.016 -5.145 -0.158 1.00 0.00 H new ATOM 0 HD22 LEU A 41 94.753 -4.149 1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 41 93.482 -4.269 0.053 1.00 0.00 H new ATOM 378 N SER A 42 96.079 -0.831 -2.398 1.00 0.00 N ATOM 379 CA SER A 42 97.291 -0.286 -3.017 1.00 0.00 C ATOM 380 C SER A 42 97.081 1.153 -3.467 1.00 0.00 C ATOM 381 O SER A 42 97.978 1.989 -3.358 1.00 0.00 O ATOM 382 CB SER A 42 97.708 -1.146 -4.209 1.00 0.00 C ATOM 383 OG SER A 42 96.837 -0.949 -5.309 1.00 0.00 O ATOM 0 H SER A 42 95.944 -1.829 -2.559 1.00 0.00 H new ATOM 0 HA SER A 42 98.083 -0.298 -2.268 1.00 0.00 H new ATOM 0 HB2 SER A 42 98.729 -0.899 -4.500 1.00 0.00 H new ATOM 0 HB3 SER A 42 97.704 -2.197 -3.922 1.00 0.00 H new ATOM 0 HG SER A 42 97.126 -1.509 -6.060 1.00 0.00 H new ATOM 389 N GLY A 43 95.881 1.433 -3.956 1.00 0.00 N ATOM 390 CA GLY A 43 95.553 2.761 -4.387 1.00 0.00 C ATOM 391 C GLY A 43 94.667 3.446 -3.383 1.00 0.00 C ATOM 392 O GLY A 43 95.137 3.950 -2.364 1.00 0.00 O ATOM 0 H GLY A 43 95.129 0.752 -4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.467 3.339 -4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.051 2.721 -5.354 1.00 0.00 H new ATOM 396 N CYS A 44 93.379 3.439 -3.668 1.00 0.00 N ATOM 397 CA CYS A 44 92.391 4.063 -2.777 1.00 0.00 C ATOM 398 C CYS A 44 92.761 5.528 -2.517 1.00 0.00 C ATOM 399 O CYS A 44 93.741 5.807 -1.823 1.00 0.00 O ATOM 400 CB CYS A 44 92.317 3.305 -1.446 1.00 0.00 C ATOM 401 SG CYS A 44 90.752 3.537 -0.541 1.00 0.00 S ATOM 0 H CYS A 44 92.982 3.012 -4.505 1.00 0.00 H new ATOM 0 HA CYS A 44 91.416 4.022 -3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.459 2.241 -1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.142 3.627 -0.811 1.00 0.00 H new ATOM 406 N PRO A 45 91.993 6.489 -3.076 1.00 0.00 N ATOM 407 CA PRO A 45 92.263 7.918 -2.912 1.00 0.00 C ATOM 408 C PRO A 45 91.481 8.561 -1.780 1.00 0.00 C ATOM 409 O PRO A 45 91.218 9.762 -1.811 1.00 0.00 O ATOM 410 CB PRO A 45 91.772 8.479 -4.238 1.00 0.00 C ATOM 411 CG PRO A 45 90.592 7.623 -4.587 1.00 0.00 C ATOM 412 CD PRO A 45 90.806 6.276 -3.922 1.00 0.00 C ATOM 0 HA PRO A 45 93.309 8.106 -2.668 1.00 0.00 H new ATOM 0 HB2 PRO A 45 91.490 9.528 -4.146 1.00 0.00 H new ATOM 0 HB3 PRO A 45 92.545 8.423 -5.004 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.667 8.082 -4.239 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.504 7.510 -5.668 1.00 0.00 H new ATOM 0 HD2 PRO A 45 89.940 5.980 -3.330 1.00 0.00 H new ATOM 0 HD3 PRO A 45 90.974 5.489 -4.657 1.00 0.00 H new ATOM 420 N HIS A 46 91.077 7.771 -0.799 1.00 0.00 N ATOM 421 CA HIS A 46 90.294 8.300 0.306 1.00 0.00 C ATOM 422 C HIS A 46 91.120 8.390 1.599 1.00 0.00 C ATOM 423 O HIS A 46 91.535 9.480 1.988 1.00 0.00 O ATOM 424 CB HIS A 46 89.055 7.436 0.495 1.00 0.00 C ATOM 425 CG HIS A 46 88.435 6.960 -0.789 1.00 0.00 C ATOM 426 ND1 HIS A 46 87.897 7.831 -1.704 1.00 0.00 N ATOM 427 CD2 HIS A 46 88.275 5.694 -1.239 1.00 0.00 C ATOM 428 CE1 HIS A 46 87.422 7.075 -2.682 1.00 0.00 C ATOM 429 NE2 HIS A 46 87.628 5.775 -2.442 1.00 0.00 N ATOM 0 H HIS A 46 91.275 6.772 -0.744 1.00 0.00 H new ATOM 0 HA HIS A 46 89.988 9.318 0.066 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.319 6.569 1.101 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.312 8.003 1.056 1.00 0.00 H new ATOM 0 HD2 HIS A 46 88.597 4.791 -0.743 1.00 0.00 H new ATOM 0 HE1 HIS A 46 86.930 7.460 -3.563 1.00 0.00 H new ATOM 0 HE2 HIS A 46 87.355 4.995 -3.040 1.00 0.00 H new ATOM 437 N LYS A 47 91.339 7.252 2.268 1.00 0.00 N ATOM 438 CA LYS A 47 92.115 7.205 3.508 1.00 0.00 C ATOM 439 C LYS A 47 91.589 8.175 4.561 1.00 0.00 C ATOM 440 O LYS A 47 92.273 9.119 4.953 1.00 0.00 O ATOM 441 CB LYS A 47 93.613 7.441 3.226 1.00 0.00 C ATOM 442 CG LYS A 47 94.028 8.896 3.052 1.00 0.00 C ATOM 443 CD LYS A 47 95.226 9.020 2.125 1.00 0.00 C ATOM 444 CE LYS A 47 96.169 10.125 2.574 1.00 0.00 C ATOM 445 NZ LYS A 47 97.043 10.593 1.464 1.00 0.00 N ATOM 0 H LYS A 47 90.985 6.344 1.966 1.00 0.00 H new ATOM 0 HA LYS A 47 91.998 6.204 3.922 1.00 0.00 H new ATOM 0 HB2 LYS A 47 94.191 7.012 4.045 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.885 6.894 2.324 1.00 0.00 H new ATOM 0 HG2 LYS A 47 93.193 9.469 2.649 1.00 0.00 H new ATOM 0 HG3 LYS A 47 94.271 9.326 4.024 1.00 0.00 H new ATOM 0 HD2 LYS A 47 95.763 8.072 2.095 1.00 0.00 H new ATOM 0 HD3 LYS A 47 94.882 9.224 1.111 1.00 0.00 H new ATOM 0 HE2 LYS A 47 95.589 10.964 2.958 1.00 0.00 H new ATOM 0 HE3 LYS A 47 96.787 9.763 3.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 97.671 11.346 1.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 97.616 9.798 1.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 96.454 10.962 0.690 1.00 0.00 H new ATOM 459 N ASP A 48 90.378 7.913 5.048 1.00 0.00 N ATOM 460 CA ASP A 48 89.790 8.759 6.089 1.00 0.00 C ATOM 461 C ASP A 48 89.232 7.924 7.240 1.00 0.00 C ATOM 462 O ASP A 48 88.888 8.462 8.291 1.00 0.00 O ATOM 463 CB ASP A 48 88.700 9.666 5.517 1.00 0.00 C ATOM 464 CG ASP A 48 88.829 11.094 6.009 1.00 0.00 C ATOM 465 OD1 ASP A 48 89.333 11.292 7.134 1.00 0.00 O ATOM 466 OD2 ASP A 48 88.426 12.017 5.268 1.00 0.00 O ATOM 0 H ASP A 48 89.791 7.135 4.746 1.00 0.00 H new ATOM 0 HA ASP A 48 90.590 9.387 6.481 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.752 9.652 4.428 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.721 9.275 5.794 1.00 0.00 H new ATOM 471 N ARG A 49 89.160 6.610 7.038 1.00 0.00 N ATOM 472 CA ARG A 49 88.654 5.693 8.067 1.00 0.00 C ATOM 473 C ARG A 49 87.273 6.104 8.590 1.00 0.00 C ATOM 474 O ARG A 49 87.067 7.240 9.009 1.00 0.00 O ATOM 475 CB ARG A 49 89.639 5.596 9.231 1.00 0.00 C ATOM 476 CG ARG A 49 89.853 4.171 9.720 1.00 0.00 C ATOM 477 CD ARG A 49 89.282 3.961 11.113 1.00 0.00 C ATOM 478 NE ARG A 49 88.968 2.555 11.367 1.00 0.00 N ATOM 479 CZ ARG A 49 87.797 2.121 11.833 1.00 0.00 C ATOM 480 NH1 ARG A 49 86.821 2.975 12.118 1.00 0.00 N ATOM 481 NH2 ARG A 49 87.604 0.822 12.021 1.00 0.00 N ATOM 0 H ARG A 49 89.445 6.153 6.172 1.00 0.00 H new ATOM 0 HA ARG A 49 88.550 4.717 7.593 1.00 0.00 H new ATOM 0 HB2 ARG A 49 90.597 6.015 8.923 1.00 0.00 H new ATOM 0 HB3 ARG A 49 89.275 6.206 10.058 1.00 0.00 H new ATOM 0 HG2 ARG A 49 89.384 3.474 9.026 1.00 0.00 H new ATOM 0 HG3 ARG A 49 90.919 3.945 9.726 1.00 0.00 H new ATOM 0 HD2 ARG A 49 89.998 4.313 11.856 1.00 0.00 H new ATOM 0 HD3 ARG A 49 88.380 4.561 11.230 1.00 0.00 H new ATOM 0 HE ARG A 49 89.692 1.862 11.175 1.00 0.00 H new ATOM 0 HH11 ARG A 49 86.963 3.976 11.981 1.00 0.00 H new ATOM 0 HH12 ARG A 49 85.929 2.630 12.474 1.00 0.00 H new ATOM 0 HH21 ARG A 49 88.350 0.160 11.809 1.00 0.00 H new ATOM 0 HH22 ARG A 49 86.709 0.486 12.377 1.00 0.00 H new ATOM 495 N VAL A 50 86.348 5.144 8.557 1.00 0.00 N ATOM 496 CA VAL A 50 84.960 5.312 9.006 1.00 0.00 C ATOM 497 C VAL A 50 84.035 5.551 7.808 1.00 0.00 C ATOM 498 O VAL A 50 83.242 4.674 7.465 1.00 0.00 O ATOM 499 CB VAL A 50 84.763 6.407 10.087 1.00 0.00 C ATOM 500 CG1 VAL A 50 83.330 6.394 10.594 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.737 6.203 11.238 1.00 0.00 C ATOM 0 H VAL A 50 86.545 4.205 8.210 1.00 0.00 H new ATOM 0 HA VAL A 50 84.691 4.376 9.495 1.00 0.00 H new ATOM 0 HB VAL A 50 84.964 7.379 9.637 1.00 0.00 H new ATOM 0 HG11 VAL A 50 83.205 7.167 11.352 1.00 0.00 H new ATOM 0 HG12 VAL A 50 82.649 6.586 9.765 1.00 0.00 H new ATOM 0 HG13 VAL A 50 83.107 5.420 11.029 1.00 0.00 H new ATOM 0 HG21 VAL A 50 85.584 6.981 11.986 1.00 0.00 H new ATOM 0 HG22 VAL A 50 85.567 5.226 11.690 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.759 6.256 10.863 1.00 0.00 H new ATOM 511 N PRO A 51 84.128 6.709 7.122 1.00 0.00 N ATOM 512 CA PRO A 51 83.297 6.979 5.946 1.00 0.00 C ATOM 513 C PRO A 51 83.786 6.165 4.746 1.00 0.00 C ATOM 514 O PRO A 51 84.636 5.287 4.899 1.00 0.00 O ATOM 515 CB PRO A 51 83.489 8.485 5.693 1.00 0.00 C ATOM 516 CG PRO A 51 84.297 9.002 6.836 1.00 0.00 C ATOM 517 CD PRO A 51 85.039 7.827 7.396 1.00 0.00 C ATOM 0 HA PRO A 51 82.252 6.708 6.097 1.00 0.00 H new ATOM 0 HB2 PRO A 51 84.000 8.658 4.746 1.00 0.00 H new ATOM 0 HB3 PRO A 51 82.528 8.995 5.634 1.00 0.00 H new ATOM 0 HG2 PRO A 51 84.989 9.776 6.504 1.00 0.00 H new ATOM 0 HG3 PRO A 51 83.655 9.452 7.593 1.00 0.00 H new ATOM 0 HD2 PRO A 51 86.005 7.690 6.911 1.00 0.00 H new ATOM 0 HD3 PRO A 51 85.231 7.941 8.463 1.00 0.00 H new ATOM 525 N PRO A 52 83.277 6.433 3.532 1.00 0.00 N ATOM 526 CA PRO A 52 83.706 5.700 2.334 1.00 0.00 C ATOM 527 C PRO A 52 85.161 6.000 1.981 1.00 0.00 C ATOM 528 O PRO A 52 85.446 7.032 1.379 1.00 0.00 O ATOM 529 CB PRO A 52 82.772 6.236 1.239 1.00 0.00 C ATOM 530 CG PRO A 52 82.354 7.577 1.724 1.00 0.00 C ATOM 531 CD PRO A 52 82.257 7.456 3.216 1.00 0.00 C ATOM 0 HA PRO A 52 83.652 4.619 2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.285 6.304 0.279 1.00 0.00 H new ATOM 0 HB3 PRO A 52 81.913 5.581 1.096 1.00 0.00 H new ATOM 0 HG2 PRO A 52 83.079 8.340 1.439 1.00 0.00 H new ATOM 0 HG3 PRO A 52 81.397 7.869 1.292 1.00 0.00 H new ATOM 0 HD2 PRO A 52 82.468 8.403 3.713 1.00 0.00 H new ATOM 0 HD3 PRO A 52 81.261 7.145 3.532 1.00 0.00 H new ATOM 539 N GLU A 53 86.083 5.107 2.360 1.00 0.00 N ATOM 540 CA GLU A 53 87.492 5.321 2.076 1.00 0.00 C ATOM 541 C GLU A 53 88.282 4.013 1.943 1.00 0.00 C ATOM 542 O GLU A 53 88.231 3.347 0.913 1.00 0.00 O ATOM 543 CB GLU A 53 88.111 6.217 3.153 1.00 0.00 C ATOM 544 CG GLU A 53 87.586 7.641 3.142 1.00 0.00 C ATOM 545 CD GLU A 53 86.600 7.911 4.257 1.00 0.00 C ATOM 546 OE1 GLU A 53 86.326 6.983 5.041 1.00 0.00 O ATOM 547 OE2 GLU A 53 86.101 9.053 4.343 1.00 0.00 O ATOM 0 H GLU A 53 85.875 4.242 2.858 1.00 0.00 H new ATOM 0 HA GLU A 53 87.552 5.816 1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.920 5.777 4.132 1.00 0.00 H new ATOM 0 HB3 GLU A 53 89.192 6.237 3.018 1.00 0.00 H new ATOM 0 HG2 GLU A 53 88.424 8.333 3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.107 7.839 2.183 1.00 0.00 H new ATOM 554 N ILE A 54 89.035 3.676 2.980 1.00 0.00 N ATOM 555 CA ILE A 54 89.862 2.465 2.993 1.00 0.00 C ATOM 556 C ILE A 54 89.681 1.713 4.301 1.00 0.00 C ATOM 557 O ILE A 54 90.417 0.768 4.593 1.00 0.00 O ATOM 558 CB ILE A 54 91.375 2.765 2.832 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.620 4.241 2.518 1.00 0.00 C ATOM 560 CG2 ILE A 54 91.998 1.876 1.765 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.082 4.583 2.337 1.00 0.00 C ATOM 0 H ILE A 54 89.094 4.228 3.836 1.00 0.00 H new ATOM 0 HA ILE A 54 89.530 1.869 2.143 1.00 0.00 H new ATOM 0 HB ILE A 54 91.857 2.542 3.784 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.078 4.506 1.611 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.210 4.849 3.324 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.059 2.107 1.673 1.00 0.00 H new ATOM 0 HG22 ILE A 54 91.878 0.830 2.047 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.504 2.053 0.810 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.182 5.646 2.117 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.626 4.349 3.252 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.492 4.001 1.512 1.00 0.00 H new ATOM 573 N LEU A 55 88.725 2.165 5.108 1.00 0.00 N ATOM 574 CA LEU A 55 88.479 1.542 6.410 1.00 0.00 C ATOM 575 C LEU A 55 88.424 0.019 6.311 1.00 0.00 C ATOM 576 O LEU A 55 88.702 -0.685 7.281 1.00 0.00 O ATOM 577 CB LEU A 55 87.189 2.078 7.035 1.00 0.00 C ATOM 578 CG LEU A 55 86.655 1.275 8.230 1.00 0.00 C ATOM 579 CD1 LEU A 55 85.810 2.157 9.134 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.847 0.078 7.750 1.00 0.00 C ATOM 0 H LEU A 55 88.113 2.951 4.889 1.00 0.00 H new ATOM 0 HA LEU A 55 89.318 1.804 7.054 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.360 3.105 7.356 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.418 2.109 6.265 1.00 0.00 H new ATOM 0 HG LEU A 55 87.506 0.910 8.804 1.00 0.00 H new ATOM 0 HD11 LEU A 55 85.441 1.569 9.975 1.00 0.00 H new ATOM 0 HD12 LEU A 55 86.416 2.983 9.507 1.00 0.00 H new ATOM 0 HD13 LEU A 55 84.966 2.553 8.570 1.00 0.00 H new ATOM 0 HD21 LEU A 55 85.476 -0.479 8.610 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.004 0.424 7.152 1.00 0.00 H new ATOM 0 HD23 LEU A 55 86.481 -0.569 7.144 1.00 0.00 H new ATOM 592 N ALA A 56 88.057 -0.476 5.143 1.00 0.00 N ATOM 593 CA ALA A 56 87.963 -1.913 4.917 1.00 0.00 C ATOM 594 C ALA A 56 89.259 -2.617 5.301 1.00 0.00 C ATOM 595 O ALA A 56 89.242 -3.635 5.992 1.00 0.00 O ATOM 596 CB ALA A 56 87.619 -2.202 3.465 1.00 0.00 C ATOM 0 H ALA A 56 87.818 0.095 4.332 1.00 0.00 H new ATOM 0 HA ALA A 56 87.166 -2.299 5.552 1.00 0.00 H new ATOM 0 HB1 ALA A 56 87.553 -3.279 3.314 1.00 0.00 H new ATOM 0 HB2 ALA A 56 86.662 -1.742 3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 56 88.395 -1.792 2.819 1.00 0.00 H new ATOM 602 N MET A 57 90.379 -2.061 4.855 1.00 0.00 N ATOM 603 CA MET A 57 91.689 -2.631 5.153 1.00 0.00 C ATOM 604 C MET A 57 91.944 -2.642 6.659 1.00 0.00 C ATOM 605 O MET A 57 92.598 -1.748 7.193 1.00 0.00 O ATOM 606 CB MET A 57 92.789 -1.836 4.442 1.00 0.00 C ATOM 607 CG MET A 57 93.503 -2.624 3.356 1.00 0.00 C ATOM 608 SD MET A 57 94.929 -3.534 3.983 1.00 0.00 S ATOM 609 CE MET A 57 94.125 -4.919 4.781 1.00 0.00 C ATOM 0 H MET A 57 90.407 -1.215 4.285 1.00 0.00 H new ATOM 0 HA MET A 57 91.704 -3.659 4.791 1.00 0.00 H new ATOM 0 HB2 MET A 57 92.351 -0.940 4.001 1.00 0.00 H new ATOM 0 HB3 MET A 57 93.520 -1.504 5.179 1.00 0.00 H new ATOM 0 HG2 MET A 57 92.802 -3.323 2.899 1.00 0.00 H new ATOM 0 HG3 MET A 57 93.829 -1.941 2.571 1.00 0.00 H new ATOM 0 HE1 MET A 57 94.870 -5.669 5.046 1.00 0.00 H new ATOM 0 HE2 MET A 57 93.619 -4.576 5.683 1.00 0.00 H new ATOM 0 HE3 MET A 57 93.395 -5.357 4.101 1.00 0.00 H new ATOM 619 N HIS A 58 91.419 -3.660 7.337 1.00 0.00 N ATOM 620 CA HIS A 58 91.580 -3.792 8.784 1.00 0.00 C ATOM 621 C HIS A 58 93.028 -3.555 9.208 1.00 0.00 C ATOM 622 O HIS A 58 93.291 -3.099 10.321 1.00 0.00 O ATOM 623 CB HIS A 58 91.125 -5.176 9.243 1.00 0.00 C ATOM 624 CG HIS A 58 89.684 -5.461 8.951 1.00 0.00 C ATOM 625 ND1 HIS A 58 89.248 -5.709 7.674 1.00 0.00 N ATOM 626 CD2 HIS A 58 88.628 -5.525 9.800 1.00 0.00 C ATOM 627 CE1 HIS A 58 87.946 -5.916 7.768 1.00 0.00 C ATOM 628 NE2 HIS A 58 87.525 -5.816 9.038 1.00 0.00 N ATOM 0 H HIS A 58 90.876 -4.408 6.906 1.00 0.00 H new ATOM 0 HA HIS A 58 90.959 -3.032 9.258 1.00 0.00 H new ATOM 0 HB2 HIS A 58 91.742 -5.932 8.757 1.00 0.00 H new ATOM 0 HB3 HIS A 58 91.295 -5.268 10.316 1.00 0.00 H new ATOM 0 HD2 HIS A 58 88.651 -5.376 10.869 1.00 0.00 H new ATOM 0 HE1 HIS A 58 87.303 -6.137 6.929 1.00 0.00 H new ATOM 0 HE2 HIS A 58 86.569 -5.934 9.373 1.00 0.00 H new ATOM 636 N GLU A 59 93.963 -3.869 8.318 1.00 0.00 N ATOM 637 CA GLU A 59 95.380 -3.689 8.607 1.00 0.00 C ATOM 638 C GLU A 59 95.818 -2.257 8.311 1.00 0.00 C ATOM 639 O GLU A 59 96.436 -1.602 9.148 1.00 0.00 O ATOM 640 CB GLU A 59 96.220 -4.673 7.789 1.00 0.00 C ATOM 641 CG GLU A 59 97.333 -5.333 8.588 1.00 0.00 C ATOM 642 CD GLU A 59 98.714 -4.925 8.114 1.00 0.00 C ATOM 643 OE1 GLU A 59 99.171 -3.826 8.490 1.00 0.00 O ATOM 644 OE2 GLU A 59 99.341 -5.707 7.367 1.00 0.00 O ATOM 0 H GLU A 59 93.765 -4.249 7.392 1.00 0.00 H new ATOM 0 HA GLU A 59 95.536 -3.886 9.668 1.00 0.00 H new ATOM 0 HB2 GLU A 59 95.567 -5.446 7.384 1.00 0.00 H new ATOM 0 HB3 GLU A 59 96.656 -4.147 6.940 1.00 0.00 H new ATOM 0 HG2 GLU A 59 97.223 -5.072 9.641 1.00 0.00 H new ATOM 0 HG3 GLU A 59 97.234 -6.416 8.516 1.00 0.00 H new ATOM 651 N ASN A 60 95.496 -1.781 7.113 1.00 0.00 N ATOM 652 CA ASN A 60 95.858 -0.429 6.704 1.00 0.00 C ATOM 653 C ASN A 60 94.653 0.510 6.758 1.00 0.00 C ATOM 654 O ASN A 60 94.288 1.125 5.755 1.00 0.00 O ATOM 655 CB ASN A 60 96.446 -0.447 5.291 1.00 0.00 C ATOM 656 CG ASN A 60 97.183 0.834 4.953 1.00 0.00 C ATOM 657 OD1 ASN A 60 96.840 1.527 3.995 1.00 0.00 O ATOM 658 ND2 ASN A 60 98.205 1.154 5.739 1.00 0.00 N ATOM 0 H ASN A 60 94.985 -2.312 6.408 1.00 0.00 H new ATOM 0 HA ASN A 60 96.608 -0.056 7.402 1.00 0.00 H new ATOM 0 HB2 ASN A 60 97.129 -1.291 5.196 1.00 0.00 H new ATOM 0 HB3 ASN A 60 95.644 -0.602 4.569 1.00 0.00 H new ATOM 0 HD21 ASN A 60 98.740 2.003 5.559 1.00 0.00 H new ATOM 0 HD22 ASN A 60 98.454 0.550 6.522 1.00 0.00 H new ATOM 665 N VAL A 61 94.046 0.625 7.935 1.00 0.00 N ATOM 666 CA VAL A 61 92.890 1.496 8.119 1.00 0.00 C ATOM 667 C VAL A 61 93.326 2.944 8.316 1.00 0.00 C ATOM 668 O VAL A 61 94.380 3.206 8.894 1.00 0.00 O ATOM 669 CB VAL A 61 92.042 1.067 9.332 1.00 0.00 C ATOM 670 CG1 VAL A 61 91.351 -0.260 9.066 1.00 0.00 C ATOM 671 CG2 VAL A 61 92.904 0.987 10.582 1.00 0.00 C ATOM 0 H VAL A 61 94.335 0.126 8.776 1.00 0.00 H new ATOM 0 HA VAL A 61 92.286 1.411 7.215 1.00 0.00 H new ATOM 0 HB VAL A 61 91.271 1.820 9.495 1.00 0.00 H new ATOM 0 HG11 VAL A 61 90.758 -0.542 9.936 1.00 0.00 H new ATOM 0 HG12 VAL A 61 90.698 -0.163 8.198 1.00 0.00 H new ATOM 0 HG13 VAL A 61 92.100 -1.028 8.872 1.00 0.00 H new ATOM 0 HG21 VAL A 61 92.289 0.683 11.429 1.00 0.00 H new ATOM 0 HG22 VAL A 61 93.699 0.257 10.430 1.00 0.00 H new ATOM 0 HG23 VAL A 61 93.343 1.964 10.785 1.00 0.00 H new ATOM 681 N LEU A 62 92.511 3.880 7.836 1.00 0.00 N ATOM 682 CA LEU A 62 92.821 5.301 7.968 1.00 0.00 C ATOM 683 C LEU A 62 94.038 5.680 7.130 1.00 0.00 C ATOM 684 O LEU A 62 93.928 6.425 6.159 1.00 0.00 O ATOM 685 CB LEU A 62 93.065 5.667 9.436 1.00 0.00 C ATOM 686 CG LEU A 62 92.634 7.081 9.835 1.00 0.00 C ATOM 687 CD1 LEU A 62 91.960 7.072 11.200 1.00 0.00 C ATOM 688 CD2 LEU A 62 93.830 8.022 9.836 1.00 0.00 C ATOM 0 H LEU A 62 91.634 3.681 7.354 1.00 0.00 H new ATOM 0 HA LEU A 62 91.961 5.862 7.601 1.00 0.00 H new ATOM 0 HB2 LEU A 62 92.535 4.952 10.065 1.00 0.00 H new ATOM 0 HB3 LEU A 62 94.128 5.554 9.650 1.00 0.00 H new ATOM 0 HG LEU A 62 91.913 7.440 9.100 1.00 0.00 H new ATOM 0 HD11 LEU A 62 91.661 8.086 11.465 1.00 0.00 H new ATOM 0 HD12 LEU A 62 91.079 6.431 11.166 1.00 0.00 H new ATOM 0 HD13 LEU A 62 92.657 6.692 11.947 1.00 0.00 H new ATOM 0 HD21 LEU A 62 93.505 9.023 10.122 1.00 0.00 H new ATOM 0 HD22 LEU A 62 94.574 7.664 10.548 1.00 0.00 H new ATOM 0 HD23 LEU A 62 94.269 8.054 8.839 1.00 0.00 H new ATOM 700 N LYS A 63 95.199 5.161 7.515 1.00 0.00 N ATOM 701 CA LYS A 63 96.440 5.448 6.803 1.00 0.00 C ATOM 702 C LYS A 63 97.074 4.163 6.279 1.00 0.00 C ATOM 703 O LYS A 63 97.710 3.448 7.083 1.00 0.00 O ATOM 704 CB LYS A 63 97.419 6.181 7.722 1.00 0.00 C ATOM 705 CG LYS A 63 98.002 7.445 7.109 1.00 0.00 C ATOM 706 CD LYS A 63 97.070 8.633 7.284 1.00 0.00 C ATOM 707 CE LYS A 63 97.822 9.877 7.737 1.00 0.00 C ATOM 708 NZ LYS A 63 97.666 11.001 6.774 1.00 0.00 N ATOM 709 OXT LYS A 63 96.928 3.882 5.071 1.00 0.00 O ATOM 0 H LYS A 63 95.307 4.539 8.316 1.00 0.00 H new ATOM 0 HA LYS A 63 96.206 6.087 5.952 1.00 0.00 H new ATOM 0 HB2 LYS A 63 96.909 6.440 8.650 1.00 0.00 H new ATOM 0 HB3 LYS A 63 98.233 5.505 7.984 1.00 0.00 H new ATOM 0 HG2 LYS A 63 98.964 7.665 7.573 1.00 0.00 H new ATOM 0 HG3 LYS A 63 98.190 7.282 6.048 1.00 0.00 H new ATOM 0 HD2 LYS A 63 96.561 8.838 6.342 1.00 0.00 H new ATOM 0 HD3 LYS A 63 96.300 8.387 8.015 1.00 0.00 H new ATOM 0 HE2 LYS A 63 97.457 10.185 8.717 1.00 0.00 H new ATOM 0 HE3 LYS A 63 98.880 9.640 7.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 98.193 11.829 7.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 98.037 10.716 5.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 96.659 11.244 6.684 1.00 0.00 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.184 1.970 -1.216 1.00 0.00 ZN