USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 371 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 18 CYS SG : rot -139:sc= 0.627 USER MOD Set 1.2: A 21 CYS SG : rot -104:sc= 1.94 USER MOD Set 1.3: A 23 LYS NZ :NH3+ -176:sc= 1.14 (180deg=0) USER MOD Set 1.4: A 44 CYS SG : rot -72:sc= 0.95 USER MOD Set 1.5: A 47 CYS SG : rot 99:sc= 0.707 USER MOD Set 2.1: A 3 CYS SG : rot -165:sc= -0.114 USER MOD Set 2.2: A 6 CYS SG : rot -106:sc= 0.276 USER MOD Set 2.3: A 26 HIS : no HD1:sc= 0.0542 K(o=0.13,f=-0.8) USER MOD Set 2.4: A 29 CYS SG : rot 117:sc= -0.0866 USER MOD Single : A 1 ALA N :NH3+ 162:sc= 1.22 (180deg=0.787) USER MOD Single : A 4 LYS NZ :NH3+ -107:sc= 0.231 (180deg=-0.0222) USER MOD Single : A 8 LYS NZ :NH3+ -161:sc= 0.677 (180deg=-0.335) USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= 1.21 (180deg=1.02) USER MOD Single : A 14 LYS NZ :NH3+ -154:sc= 2.34 (180deg=0.974) USER MOD Single : A 22 ASN : amide:sc= -0.0954 X(o=-0.095,f=-0.37) USER MOD Single : A 35 TYR OH : rot 45:sc= 0.711 USER MOD Single : A 43 GLN : amide:sc= -0.0031 X(o=-0.0031,f=0) USER MOD Single : A 48 GLN :FLIP amide:sc= -0.39 F(o=-2.2!,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.574 11.080 -4.391 1.00 0.00 N ATOM 2 CA ALA A 1 3.353 10.950 -5.206 1.00 0.00 C ATOM 3 C ALA A 1 2.772 9.536 -5.099 1.00 0.00 C ATOM 4 O ALA A 1 1.773 9.330 -4.409 1.00 0.00 O ATOM 5 CB ALA A 1 3.617 11.354 -6.661 1.00 0.00 C ATOM 0 H1 ALA A 1 5.112 11.913 -4.703 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.313 11.191 -3.390 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.159 10.228 -4.504 1.00 0.00 H new ATOM 0 HA ALA A 1 2.604 11.638 -4.813 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.700 11.249 -7.240 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.951 12.391 -6.696 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.388 10.710 -7.083 1.00 0.00 H new ATOM 13 N ARG A 2 3.401 8.570 -5.782 1.00 0.00 N ATOM 14 CA ARG A 2 3.132 7.147 -5.634 1.00 0.00 C ATOM 15 C ARG A 2 4.443 6.363 -5.615 1.00 0.00 C ATOM 16 O ARG A 2 5.476 6.837 -6.080 1.00 0.00 O ATOM 17 CB ARG A 2 2.216 6.646 -6.765 1.00 0.00 C ATOM 18 CG ARG A 2 0.723 6.785 -6.443 1.00 0.00 C ATOM 19 CD ARG A 2 0.287 5.759 -5.385 1.00 0.00 C ATOM 20 NE ARG A 2 -1.143 5.861 -5.066 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.694 6.798 -4.274 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.956 7.811 -3.790 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.997 6.719 -3.967 1.00 0.00 N ATOM 0 H ARG A 2 4.128 8.770 -6.469 1.00 0.00 H new ATOM 0 HA ARG A 2 2.617 6.987 -4.687 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.437 7.202 -7.676 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.441 5.599 -6.968 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.518 7.793 -6.083 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.137 6.646 -7.352 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.506 4.754 -5.745 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.871 5.906 -4.477 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.767 5.167 -5.477 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.035 7.876 -4.022 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.387 8.515 -3.190 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.562 5.953 -4.333 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.423 7.425 -3.367 1.00 0.00 H new ATOM 37 N CYS A 3 4.363 5.147 -5.071 1.00 0.00 N ATOM 38 CA CYS A 3 5.487 4.290 -4.735 1.00 0.00 C ATOM 39 C CYS A 3 4.941 2.869 -4.655 1.00 0.00 C ATOM 40 O CYS A 3 3.912 2.657 -4.022 1.00 0.00 O ATOM 41 CB CYS A 3 6.025 4.726 -3.369 1.00 0.00 C ATOM 42 SG CYS A 3 7.094 3.531 -2.530 1.00 0.00 S ATOM 0 H CYS A 3 3.466 4.718 -4.844 1.00 0.00 H new ATOM 0 HA CYS A 3 6.291 4.349 -5.469 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.580 5.655 -3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.178 4.948 -2.719 1.00 0.00 H new ATOM 0 HG CYS A 3 7.215 3.861 -1.278 1.00 0.00 H new ATOM 47 N LYS A 4 5.598 1.894 -5.290 1.00 0.00 N ATOM 48 CA LYS A 4 5.030 0.563 -5.442 1.00 0.00 C ATOM 49 C LYS A 4 4.944 -0.187 -4.105 1.00 0.00 C ATOM 50 O LYS A 4 4.099 -1.069 -3.957 1.00 0.00 O ATOM 51 CB LYS A 4 5.815 -0.215 -6.502 1.00 0.00 C ATOM 52 CG LYS A 4 5.671 0.450 -7.879 1.00 0.00 C ATOM 53 CD LYS A 4 6.206 -0.457 -8.994 1.00 0.00 C ATOM 54 CE LYS A 4 6.070 0.244 -10.354 1.00 0.00 C ATOM 55 NZ LYS A 4 6.620 -0.564 -11.458 1.00 0.00 N ATOM 0 H LYS A 4 6.523 2.007 -5.705 1.00 0.00 H new ATOM 0 HA LYS A 4 4.001 0.662 -5.786 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.868 -0.260 -6.222 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.453 -1.242 -6.549 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.622 0.680 -8.066 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.211 1.397 -7.886 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.251 -0.701 -8.805 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.655 -1.398 -9.004 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.018 0.453 -10.549 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.585 1.204 -10.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.516 -0.147 -11.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.790 -1.535 -11.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.942 -0.581 -12.247 1.00 0.00 H new ATOM 69 N VAL A 5 5.786 0.180 -3.129 1.00 0.00 N ATOM 70 CA VAL A 5 5.741 -0.347 -1.771 1.00 0.00 C ATOM 71 C VAL A 5 4.449 0.079 -1.065 1.00 0.00 C ATOM 72 O VAL A 5 3.587 -0.759 -0.809 1.00 0.00 O ATOM 73 CB VAL A 5 6.998 0.083 -0.991 1.00 0.00 C ATOM 74 CG1 VAL A 5 7.010 -0.467 0.440 1.00 0.00 C ATOM 75 CG2 VAL A 5 8.274 -0.382 -1.701 1.00 0.00 C ATOM 0 H VAL A 5 6.529 0.865 -3.271 1.00 0.00 H new ATOM 0 HA VAL A 5 5.736 -1.436 -1.813 1.00 0.00 H new ATOM 0 HB VAL A 5 6.970 1.172 -0.949 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.915 -0.137 0.949 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.136 -0.099 0.978 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.987 -1.556 0.411 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.145 -0.065 -1.128 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.270 -1.469 -1.782 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.316 0.056 -2.698 1.00 0.00 H new ATOM 85 N CYS A 6 4.332 1.367 -0.716 1.00 0.00 N ATOM 86 CA CYS A 6 3.263 1.864 0.147 1.00 0.00 C ATOM 87 C CYS A 6 2.007 2.235 -0.647 1.00 0.00 C ATOM 88 O CYS A 6 0.900 2.079 -0.135 1.00 0.00 O ATOM 89 CB CYS A 6 3.757 3.035 1.007 1.00 0.00 C ATOM 90 SG CYS A 6 4.485 4.455 0.146 1.00 0.00 S ATOM 0 H CYS A 6 4.979 2.091 -1.027 1.00 0.00 H new ATOM 0 HA CYS A 6 2.978 1.052 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.916 3.396 1.600 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.498 2.649 1.707 1.00 0.00 H new ATOM 0 HG CYS A 6 5.775 4.443 0.304 1.00 0.00 H new ATOM 95 N ARG A 7 2.173 2.729 -1.881 1.00 0.00 N ATOM 96 CA ARG A 7 1.098 3.148 -2.776 1.00 0.00 C ATOM 97 C ARG A 7 0.255 4.239 -2.116 1.00 0.00 C ATOM 98 O ARG A 7 -0.970 4.149 -2.061 1.00 0.00 O ATOM 99 CB ARG A 7 0.277 1.940 -3.255 1.00 0.00 C ATOM 100 CG ARG A 7 1.169 0.939 -4.006 1.00 0.00 C ATOM 101 CD ARG A 7 0.378 -0.285 -4.480 1.00 0.00 C ATOM 102 NE ARG A 7 -0.218 -1.020 -3.356 1.00 0.00 N ATOM 103 CZ ARG A 7 0.451 -1.806 -2.493 1.00 0.00 C ATOM 104 NH1 ARG A 7 1.764 -2.037 -2.636 1.00 0.00 N ATOM 105 NH2 ARG A 7 -0.206 -2.364 -1.468 1.00 0.00 N ATOM 0 H ARG A 7 3.097 2.850 -2.295 1.00 0.00 H new ATOM 0 HA ARG A 7 1.527 3.589 -3.676 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.189 1.449 -2.401 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.528 2.277 -3.907 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.625 1.432 -4.865 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.982 0.617 -3.355 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.409 0.034 -5.164 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.037 -0.949 -5.040 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.224 -0.926 -3.218 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.275 -1.613 -3.411 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.252 -2.636 -1.970 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.204 -2.191 -1.347 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.292 -2.962 -0.808 1.00 0.00 H new ATOM 119 N LYS A 8 0.941 5.279 -1.629 1.00 0.00 N ATOM 120 CA LYS A 8 0.381 6.319 -0.781 1.00 0.00 C ATOM 121 C LYS A 8 1.062 7.644 -1.126 1.00 0.00 C ATOM 122 O LYS A 8 2.258 7.663 -1.416 1.00 0.00 O ATOM 123 CB LYS A 8 0.612 5.932 0.683 1.00 0.00 C ATOM 124 CG LYS A 8 -0.136 6.874 1.634 1.00 0.00 C ATOM 125 CD LYS A 8 0.130 6.566 3.113 1.00 0.00 C ATOM 126 CE LYS A 8 1.348 7.316 3.671 1.00 0.00 C ATOM 127 NZ LYS A 8 2.625 6.848 3.105 1.00 0.00 N ATOM 0 H LYS A 8 1.932 5.418 -1.825 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.691 6.430 -0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.279 4.907 0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.679 5.960 0.905 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.158 7.902 1.424 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.206 6.803 1.440 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.751 6.829 3.698 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.284 5.494 3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.236 8.381 3.467 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.374 7.200 4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.407 7.141 3.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.612 5.811 3.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.758 7.262 2.160 1.00 0.00 H new ATOM 141 N LYS A 9 0.289 8.736 -1.124 1.00 0.00 N ATOM 142 CA LYS A 9 0.792 10.097 -1.216 1.00 0.00 C ATOM 143 C LYS A 9 0.942 10.637 0.207 1.00 0.00 C ATOM 144 O LYS A 9 0.022 10.500 1.013 1.00 0.00 O ATOM 145 CB LYS A 9 -0.189 10.944 -2.040 1.00 0.00 C ATOM 146 CG LYS A 9 0.397 12.337 -2.278 1.00 0.00 C ATOM 147 CD LYS A 9 -0.542 13.228 -3.094 1.00 0.00 C ATOM 148 CE LYS A 9 0.163 14.521 -3.526 1.00 0.00 C ATOM 149 NZ LYS A 9 0.738 15.260 -2.385 1.00 0.00 N ATOM 0 H LYS A 9 -0.728 8.689 -1.056 1.00 0.00 H new ATOM 0 HA LYS A 9 1.760 10.131 -1.715 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.391 10.457 -2.994 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.141 11.025 -1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.603 12.812 -1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.350 12.244 -2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.888 12.687 -3.975 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.424 13.471 -2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.955 14.280 -4.235 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.548 15.161 -4.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.067 16.193 -2.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.013 15.382 -1.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.540 14.726 -1.994 1.00 0.00 H new ATOM 163 N GLY A 10 2.096 11.234 0.522 1.00 0.00 N ATOM 164 CA GLY A 10 2.289 11.913 1.791 1.00 0.00 C ATOM 165 C GLY A 10 3.728 12.392 1.931 1.00 0.00 C ATOM 166 O GLY A 10 3.982 13.595 1.927 1.00 0.00 O ATOM 0 H GLY A 10 2.909 11.256 -0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.609 12.762 1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.043 11.238 2.611 1.00 0.00 H new ATOM 170 N GLU A 11 4.665 11.444 2.060 1.00 0.00 N ATOM 171 CA GLU A 11 6.093 11.710 2.206 1.00 0.00 C ATOM 172 C GLU A 11 6.725 11.937 0.828 1.00 0.00 C ATOM 173 O GLU A 11 7.698 11.285 0.451 1.00 0.00 O ATOM 174 CB GLU A 11 6.776 10.599 3.027 1.00 0.00 C ATOM 175 CG GLU A 11 6.694 9.166 2.467 1.00 0.00 C ATOM 176 CD GLU A 11 5.326 8.517 2.649 1.00 0.00 C ATOM 177 OE1 GLU A 11 5.107 7.933 3.733 1.00 0.00 O ATOM 178 OE2 GLU A 11 4.507 8.617 1.709 1.00 0.00 O ATOM 0 H GLU A 11 4.441 10.449 2.065 1.00 0.00 H new ATOM 0 HA GLU A 11 6.242 12.629 2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.828 10.859 3.140 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.339 10.598 4.026 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.939 9.185 1.405 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.447 8.550 2.957 1.00 0.00 H new ATOM 185 N ASP A 12 6.171 12.908 0.091 1.00 0.00 N ATOM 186 CA ASP A 12 6.447 13.156 -1.317 1.00 0.00 C ATOM 187 C ASP A 12 7.708 14.008 -1.478 1.00 0.00 C ATOM 188 O ASP A 12 7.670 15.087 -2.067 1.00 0.00 O ATOM 189 CB ASP A 12 5.222 13.817 -1.969 1.00 0.00 C ATOM 190 CG ASP A 12 3.917 13.074 -1.694 1.00 0.00 C ATOM 191 OD1 ASP A 12 3.919 11.826 -1.803 1.00 0.00 O ATOM 192 OD2 ASP A 12 2.927 13.773 -1.389 1.00 0.00 O ATOM 0 H ASP A 12 5.493 13.564 0.480 1.00 0.00 H new ATOM 0 HA ASP A 12 6.635 12.210 -1.824 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.133 14.840 -1.605 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.379 13.875 -3.046 1.00 0.00 H new ATOM 197 N ASP A 13 8.830 13.507 -0.952 1.00 0.00 N ATOM 198 CA ASP A 13 10.067 14.256 -0.817 1.00 0.00 C ATOM 199 C ASP A 13 10.797 14.302 -2.160 1.00 0.00 C ATOM 200 O ASP A 13 10.709 15.296 -2.878 1.00 0.00 O ATOM 201 CB ASP A 13 10.897 13.627 0.311 1.00 0.00 C ATOM 202 CG ASP A 13 12.299 14.217 0.397 1.00 0.00 C ATOM 203 OD1 ASP A 13 12.399 15.434 0.674 1.00 0.00 O ATOM 204 OD2 ASP A 13 13.254 13.453 0.155 1.00 0.00 O ATOM 0 H ASP A 13 8.897 12.551 -0.604 1.00 0.00 H new ATOM 0 HA ASP A 13 9.874 15.293 -0.543 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.384 13.775 1.262 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.967 12.551 0.150 1.00 0.00 H new ATOM 209 N LYS A 14 11.510 13.222 -2.496 1.00 0.00 N ATOM 210 CA LYS A 14 12.423 13.152 -3.628 1.00 0.00 C ATOM 211 C LYS A 14 12.476 11.701 -4.105 1.00 0.00 C ATOM 212 O LYS A 14 13.445 10.992 -3.838 1.00 0.00 O ATOM 213 CB LYS A 14 13.820 13.657 -3.227 1.00 0.00 C ATOM 214 CG LYS A 14 13.853 15.151 -2.877 1.00 0.00 C ATOM 215 CD LYS A 14 15.285 15.678 -2.704 1.00 0.00 C ATOM 216 CE LYS A 14 16.079 15.007 -1.573 1.00 0.00 C ATOM 217 NZ LYS A 14 15.454 15.186 -0.250 1.00 0.00 N ATOM 0 H LYS A 14 11.462 12.350 -1.969 1.00 0.00 H new ATOM 0 HA LYS A 14 12.071 13.791 -4.438 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.173 13.083 -2.370 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.515 13.468 -4.045 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.352 15.717 -3.663 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.293 15.319 -1.957 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.825 15.540 -3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.243 16.751 -2.515 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.173 13.942 -1.784 1.00 0.00 H new ATOM 0 HE3 LYS A 14 17.088 15.418 -1.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.183 15.127 0.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.992 16.117 -0.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.745 14.440 -0.097 1.00 0.00 H new ATOM 231 N LEU A 15 11.425 11.249 -4.800 1.00 0.00 N ATOM 232 CA LEU A 15 11.251 9.840 -5.123 1.00 0.00 C ATOM 233 C LEU A 15 12.288 9.387 -6.153 1.00 0.00 C ATOM 234 O LEU A 15 12.834 10.196 -6.903 1.00 0.00 O ATOM 235 CB LEU A 15 9.833 9.554 -5.640 1.00 0.00 C ATOM 236 CG LEU A 15 8.764 9.545 -4.535 1.00 0.00 C ATOM 237 CD1 LEU A 15 8.393 10.949 -4.044 1.00 0.00 C ATOM 238 CD2 LEU A 15 7.508 8.846 -5.062 1.00 0.00 C ATOM 0 H LEU A 15 10.679 11.851 -5.149 1.00 0.00 H new ATOM 0 HA LEU A 15 11.398 9.273 -4.204 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.568 10.306 -6.384 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.828 8.589 -6.146 1.00 0.00 H new ATOM 0 HG LEU A 15 9.185 9.011 -3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.634 10.873 -3.265 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.279 11.440 -3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.001 11.534 -4.876 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.744 8.835 -4.284 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.131 9.382 -5.933 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.753 7.822 -5.344 1.00 0.00 H new ATOM 250 N ILE A 16 12.546 8.076 -6.168 1.00 0.00 N ATOM 251 CA ILE A 16 13.607 7.428 -6.916 1.00 0.00 C ATOM 252 C ILE A 16 13.020 6.202 -7.618 1.00 0.00 C ATOM 253 O ILE A 16 12.357 5.380 -6.989 1.00 0.00 O ATOM 254 CB ILE A 16 14.783 7.089 -5.977 1.00 0.00 C ATOM 255 CG1 ILE A 16 15.884 6.346 -6.751 1.00 0.00 C ATOM 256 CG2 ILE A 16 14.357 6.289 -4.733 1.00 0.00 C ATOM 257 CD1 ILE A 16 17.239 6.424 -6.037 1.00 0.00 C ATOM 0 H ILE A 16 11.989 7.413 -5.630 1.00 0.00 H new ATOM 0 HA ILE A 16 14.013 8.089 -7.682 1.00 0.00 H new ATOM 0 HB ILE A 16 15.174 8.038 -5.609 1.00 0.00 H new ATOM 0 HG12 ILE A 16 15.599 5.301 -6.875 1.00 0.00 H new ATOM 0 HG13 ILE A 16 15.975 6.772 -7.750 1.00 0.00 H new ATOM 0 HG21 ILE A 16 15.231 6.084 -4.115 1.00 0.00 H new ATOM 0 HG22 ILE A 16 13.634 6.868 -4.158 1.00 0.00 H new ATOM 0 HG23 ILE A 16 13.903 5.348 -5.043 1.00 0.00 H new ATOM 0 HD11 ILE A 16 17.988 5.886 -6.618 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.538 7.467 -5.937 1.00 0.00 H new ATOM 0 HD13 ILE A 16 17.155 5.974 -5.048 1.00 0.00 H new ATOM 269 N LEU A 17 13.231 6.103 -8.935 1.00 0.00 N ATOM 270 CA LEU A 17 12.931 4.908 -9.705 1.00 0.00 C ATOM 271 C LEU A 17 14.188 4.045 -9.769 1.00 0.00 C ATOM 272 O LEU A 17 15.290 4.562 -9.953 1.00 0.00 O ATOM 273 CB LEU A 17 12.460 5.288 -11.116 1.00 0.00 C ATOM 274 CG LEU A 17 10.952 5.586 -11.196 1.00 0.00 C ATOM 275 CD1 LEU A 17 10.537 6.792 -10.344 1.00 0.00 C ATOM 276 CD2 LEU A 17 10.569 5.842 -12.658 1.00 0.00 C ATOM 0 H LEU A 17 13.619 6.862 -9.495 1.00 0.00 H new ATOM 0 HA LEU A 17 12.128 4.348 -9.226 1.00 0.00 H new ATOM 0 HB2 LEU A 17 13.015 6.164 -11.453 1.00 0.00 H new ATOM 0 HB3 LEU A 17 12.700 4.476 -11.802 1.00 0.00 H new ATOM 0 HG LEU A 17 10.427 4.717 -10.800 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.463 6.953 -10.440 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.783 6.601 -9.299 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.069 7.680 -10.686 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.502 6.054 -12.723 1.00 0.00 H new ATOM 0 HD22 LEU A 17 11.132 6.695 -13.038 1.00 0.00 H new ATOM 0 HD23 LEU A 17 10.801 4.960 -13.255 1.00 0.00 H new ATOM 288 N CYS A 18 14.016 2.727 -9.627 1.00 0.00 N ATOM 289 CA CYS A 18 15.078 1.770 -9.885 1.00 0.00 C ATOM 290 C CYS A 18 15.351 1.736 -11.388 1.00 0.00 C ATOM 291 O CYS A 18 14.449 1.437 -12.166 1.00 0.00 O ATOM 292 CB CYS A 18 14.656 0.390 -9.374 1.00 0.00 C ATOM 293 SG CYS A 18 15.802 -0.943 -9.802 1.00 0.00 S ATOM 0 H CYS A 18 13.137 2.302 -9.331 1.00 0.00 H new ATOM 0 HA CYS A 18 15.990 2.062 -9.365 1.00 0.00 H new ATOM 0 HB2 CYS A 18 14.554 0.432 -8.290 1.00 0.00 H new ATOM 0 HB3 CYS A 18 13.672 0.151 -9.777 1.00 0.00 H new ATOM 0 HG CYS A 18 15.129 -2.000 -10.146 1.00 0.00 H new ATOM 298 N ASP A 19 16.590 2.037 -11.794 1.00 0.00 N ATOM 299 CA ASP A 19 17.002 2.049 -13.193 1.00 0.00 C ATOM 300 C ASP A 19 16.692 0.713 -13.873 1.00 0.00 C ATOM 301 O ASP A 19 16.146 0.686 -14.974 1.00 0.00 O ATOM 302 CB ASP A 19 18.495 2.383 -13.275 1.00 0.00 C ATOM 303 CG ASP A 19 18.978 2.436 -14.721 1.00 0.00 C ATOM 304 OD1 ASP A 19 18.743 3.488 -15.360 1.00 0.00 O ATOM 305 OD2 ASP A 19 19.567 1.429 -15.163 1.00 0.00 O ATOM 0 H ASP A 19 17.341 2.281 -11.148 1.00 0.00 H new ATOM 0 HA ASP A 19 16.437 2.814 -13.726 1.00 0.00 H new ATOM 0 HB2 ASP A 19 18.681 3.343 -12.793 1.00 0.00 H new ATOM 0 HB3 ASP A 19 19.067 1.635 -12.727 1.00 0.00 H new ATOM 310 N GLU A 20 17.023 -0.385 -13.187 1.00 0.00 N ATOM 311 CA GLU A 20 16.982 -1.737 -13.721 1.00 0.00 C ATOM 312 C GLU A 20 15.555 -2.131 -14.120 1.00 0.00 C ATOM 313 O GLU A 20 15.304 -2.425 -15.287 1.00 0.00 O ATOM 314 CB GLU A 20 17.568 -2.697 -12.674 1.00 0.00 C ATOM 315 CG GLU A 20 17.707 -4.131 -13.195 1.00 0.00 C ATOM 316 CD GLU A 20 18.174 -5.073 -12.088 1.00 0.00 C ATOM 317 OE1 GLU A 20 19.240 -4.781 -11.501 1.00 0.00 O ATOM 318 OE2 GLU A 20 17.446 -6.060 -11.837 1.00 0.00 O ATOM 0 H GLU A 20 17.335 -0.350 -12.217 1.00 0.00 H new ATOM 0 HA GLU A 20 17.582 -1.792 -14.629 1.00 0.00 H new ATOM 0 HB2 GLU A 20 18.546 -2.333 -12.361 1.00 0.00 H new ATOM 0 HB3 GLU A 20 16.930 -2.697 -11.790 1.00 0.00 H new ATOM 0 HG2 GLU A 20 16.750 -4.473 -13.589 1.00 0.00 H new ATOM 0 HG3 GLU A 20 18.418 -4.154 -14.021 1.00 0.00 H new ATOM 325 N CYS A 21 14.634 -2.146 -13.147 1.00 0.00 N ATOM 326 CA CYS A 21 13.291 -2.703 -13.290 1.00 0.00 C ATOM 327 C CYS A 21 12.174 -1.678 -13.047 1.00 0.00 C ATOM 328 O CYS A 21 11.033 -2.076 -12.812 1.00 0.00 O ATOM 329 CB CYS A 21 13.163 -3.925 -12.371 1.00 0.00 C ATOM 330 SG CYS A 21 13.427 -3.602 -10.608 1.00 0.00 S ATOM 0 H CYS A 21 14.811 -1.761 -12.219 1.00 0.00 H new ATOM 0 HA CYS A 21 13.160 -3.009 -14.328 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.169 -4.353 -12.500 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.879 -4.680 -12.696 1.00 0.00 H new ATOM 0 HG CYS A 21 14.600 -4.040 -10.257 1.00 0.00 H new ATOM 335 N ASN A 22 12.484 -0.374 -13.113 1.00 0.00 N ATOM 336 CA ASN A 22 11.526 0.732 -13.130 1.00 0.00 C ATOM 337 C ASN A 22 10.445 0.641 -12.045 1.00 0.00 C ATOM 338 O ASN A 22 9.278 0.947 -12.293 1.00 0.00 O ATOM 339 CB ASN A 22 10.977 0.951 -14.553 1.00 0.00 C ATOM 340 CG ASN A 22 10.204 -0.243 -15.119 1.00 0.00 C ATOM 341 OD1 ASN A 22 10.745 -1.021 -15.901 1.00 0.00 O ATOM 342 ND2 ASN A 22 8.929 -0.376 -14.750 1.00 0.00 N ATOM 0 H ASN A 22 13.451 -0.053 -13.158 1.00 0.00 H new ATOM 0 HA ASN A 22 12.071 1.635 -12.855 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.323 1.823 -14.548 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.808 1.180 -15.220 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.369 -1.144 -15.120 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.515 0.290 -14.098 1.00 0.00 H new ATOM 349 N LYS A 23 10.837 0.245 -10.827 1.00 0.00 N ATOM 350 CA LYS A 23 9.989 0.314 -9.655 1.00 0.00 C ATOM 351 C LYS A 23 10.187 1.663 -8.965 1.00 0.00 C ATOM 352 O LYS A 23 11.299 1.986 -8.550 1.00 0.00 O ATOM 353 CB LYS A 23 10.290 -0.862 -8.720 1.00 0.00 C ATOM 354 CG LYS A 23 9.893 -2.205 -9.356 1.00 0.00 C ATOM 355 CD LYS A 23 9.495 -3.255 -8.307 1.00 0.00 C ATOM 356 CE LYS A 23 10.647 -3.713 -7.404 1.00 0.00 C ATOM 357 NZ LYS A 23 11.607 -4.571 -8.120 1.00 0.00 N ATOM 0 H LYS A 23 11.764 -0.135 -10.638 1.00 0.00 H new ATOM 0 HA LYS A 23 8.941 0.236 -9.945 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.353 -0.873 -8.478 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.751 -0.729 -7.782 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.061 -2.047 -10.042 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.726 -2.584 -9.948 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.701 -2.845 -7.683 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.082 -4.124 -8.819 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.167 -2.840 -7.009 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.243 -4.257 -6.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.331 -4.912 -7.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.106 -5.383 -8.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.063 -4.024 -8.878 1.00 0.00 H new ATOM 371 N ALA A 24 9.101 2.442 -8.856 1.00 0.00 N ATOM 372 CA ALA A 24 9.072 3.706 -8.135 1.00 0.00 C ATOM 373 C ALA A 24 9.085 3.458 -6.629 1.00 0.00 C ATOM 374 O ALA A 24 8.324 2.630 -6.126 1.00 0.00 O ATOM 375 CB ALA A 24 7.836 4.512 -8.541 1.00 0.00 C ATOM 0 H ALA A 24 8.205 2.199 -9.278 1.00 0.00 H new ATOM 0 HA ALA A 24 9.961 4.281 -8.393 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.822 5.456 -7.997 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.867 4.711 -9.612 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.937 3.943 -8.304 1.00 0.00 H new ATOM 381 N PHE A 25 9.960 4.182 -5.926 1.00 0.00 N ATOM 382 CA PHE A 25 10.294 3.974 -4.528 1.00 0.00 C ATOM 383 C PHE A 25 10.525 5.333 -3.871 1.00 0.00 C ATOM 384 O PHE A 25 11.051 6.243 -4.508 1.00 0.00 O ATOM 385 CB PHE A 25 11.578 3.128 -4.422 1.00 0.00 C ATOM 386 CG PHE A 25 11.348 1.663 -4.106 1.00 0.00 C ATOM 387 CD1 PHE A 25 10.863 0.786 -5.093 1.00 0.00 C ATOM 388 CD2 PHE A 25 11.639 1.171 -2.820 1.00 0.00 C ATOM 389 CE1 PHE A 25 10.647 -0.569 -4.786 1.00 0.00 C ATOM 390 CE2 PHE A 25 11.478 -0.193 -2.531 1.00 0.00 C ATOM 391 CZ PHE A 25 10.972 -1.063 -3.511 1.00 0.00 C ATOM 0 H PHE A 25 10.473 4.961 -6.340 1.00 0.00 H new ATOM 0 HA PHE A 25 9.479 3.451 -4.027 1.00 0.00 H new ATOM 0 HB2 PHE A 25 12.124 3.201 -5.363 1.00 0.00 H new ATOM 0 HB3 PHE A 25 12.216 3.556 -3.649 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.656 1.154 -6.087 1.00 0.00 H new ATOM 0 HD2 PHE A 25 11.988 1.846 -2.052 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.231 -1.231 -5.531 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.743 -0.574 -1.556 1.00 0.00 H new ATOM 0 HZ PHE A 25 10.833 -2.110 -3.285 1.00 0.00 H new ATOM 401 N HIS A 26 10.107 5.486 -2.610 1.00 0.00 N ATOM 402 CA HIS A 26 10.505 6.634 -1.809 1.00 0.00 C ATOM 403 C HIS A 26 11.911 6.330 -1.294 1.00 0.00 C ATOM 404 O HIS A 26 12.277 5.164 -1.152 1.00 0.00 O ATOM 405 CB HIS A 26 9.562 6.843 -0.622 1.00 0.00 C ATOM 406 CG HIS A 26 8.195 7.373 -0.964 1.00 0.00 C ATOM 407 ND1 HIS A 26 7.011 6.636 -0.918 1.00 0.00 N ATOM 408 CD2 HIS A 26 7.905 8.680 -1.231 1.00 0.00 C ATOM 409 CE1 HIS A 26 6.032 7.522 -1.162 1.00 0.00 C ATOM 410 NE2 HIS A 26 6.537 8.754 -1.354 1.00 0.00 N ATOM 0 H HIS A 26 9.495 4.827 -2.129 1.00 0.00 H new ATOM 0 HA HIS A 26 10.472 7.543 -2.410 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.444 5.892 -0.103 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.035 7.532 0.078 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.609 9.493 -1.327 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.981 7.278 -1.199 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.999 9.597 -1.556 1.00 0.00 H new ATOM 418 N LEU A 27 12.692 7.368 -0.987 1.00 0.00 N ATOM 419 CA LEU A 27 13.958 7.202 -0.286 1.00 0.00 C ATOM 420 C LEU A 27 13.735 6.514 1.064 1.00 0.00 C ATOM 421 O LEU A 27 14.471 5.591 1.403 1.00 0.00 O ATOM 422 CB LEU A 27 14.659 8.556 -0.130 1.00 0.00 C ATOM 423 CG LEU A 27 15.006 9.207 -1.481 1.00 0.00 C ATOM 424 CD1 LEU A 27 15.426 10.659 -1.250 1.00 0.00 C ATOM 425 CD2 LEU A 27 16.154 8.493 -2.204 1.00 0.00 C ATOM 0 H LEU A 27 12.464 8.336 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 27 14.612 6.559 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 27 14.017 9.229 0.438 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.573 8.422 0.449 1.00 0.00 H new ATOM 0 HG LEU A 27 14.114 9.139 -2.104 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.672 11.123 -2.205 1.00 0.00 H new ATOM 0 HD12 LEU A 27 14.607 11.205 -0.782 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.299 10.686 -0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 27 16.356 8.995 -3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.048 8.519 -1.581 1.00 0.00 H new ATOM 0 HD23 LEU A 27 15.875 7.457 -2.395 1.00 0.00 H new ATOM 437 N PHE A 28 12.686 6.915 1.793 1.00 0.00 N ATOM 438 CA PHE A 28 12.205 6.238 2.993 1.00 0.00 C ATOM 439 C PHE A 28 12.010 4.732 2.774 1.00 0.00 C ATOM 440 O PHE A 28 12.568 3.922 3.511 1.00 0.00 O ATOM 441 CB PHE A 28 10.895 6.888 3.454 1.00 0.00 C ATOM 442 CG PHE A 28 10.985 8.382 3.703 1.00 0.00 C ATOM 443 CD1 PHE A 28 11.530 8.863 4.907 1.00 0.00 C ATOM 444 CD2 PHE A 28 10.503 9.295 2.744 1.00 0.00 C ATOM 445 CE1 PHE A 28 11.570 10.245 5.163 1.00 0.00 C ATOM 446 CE2 PHE A 28 10.576 10.677 2.984 1.00 0.00 C ATOM 447 CZ PHE A 28 11.092 11.153 4.201 1.00 0.00 C ATOM 0 H PHE A 28 12.138 7.741 1.554 1.00 0.00 H new ATOM 0 HA PHE A 28 12.965 6.347 3.767 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.129 6.704 2.701 1.00 0.00 H new ATOM 0 HB3 PHE A 28 10.565 6.399 4.371 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.919 8.169 5.637 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.076 8.931 1.821 1.00 0.00 H new ATOM 0 HE1 PHE A 28 11.968 10.609 6.099 1.00 0.00 H new ATOM 0 HE2 PHE A 28 10.235 11.374 2.233 1.00 0.00 H new ATOM 0 HZ PHE A 28 11.122 12.215 4.398 1.00 0.00 H new ATOM 457 N CYS A 29 11.198 4.359 1.776 1.00 0.00 N ATOM 458 CA CYS A 29 10.784 2.979 1.535 1.00 0.00 C ATOM 459 C CYS A 29 11.955 2.129 1.031 1.00 0.00 C ATOM 460 O CYS A 29 12.022 0.937 1.326 1.00 0.00 O ATOM 461 CB CYS A 29 9.623 2.949 0.533 1.00 0.00 C ATOM 462 SG CYS A 29 8.116 3.801 1.077 1.00 0.00 S ATOM 0 H CYS A 29 10.807 5.021 1.106 1.00 0.00 H new ATOM 0 HA CYS A 29 10.448 2.551 2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 29 9.958 3.398 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.376 1.909 0.317 1.00 0.00 H new ATOM 0 HG CYS A 29 7.869 4.798 0.280 1.00 0.00 H new ATOM 467 N LEU A 30 12.875 2.743 0.277 1.00 0.00 N ATOM 468 CA LEU A 30 14.146 2.151 -0.114 1.00 0.00 C ATOM 469 C LEU A 30 14.950 1.791 1.135 1.00 0.00 C ATOM 470 O LEU A 30 15.331 0.635 1.314 1.00 0.00 O ATOM 471 CB LEU A 30 14.867 3.125 -1.064 1.00 0.00 C ATOM 472 CG LEU A 30 16.094 2.562 -1.797 1.00 0.00 C ATOM 473 CD1 LEU A 30 16.506 3.543 -2.902 1.00 0.00 C ATOM 474 CD2 LEU A 30 17.291 2.347 -0.862 1.00 0.00 C ATOM 0 H LEU A 30 12.746 3.688 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 30 14.005 1.217 -0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 30 14.151 3.473 -1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 30 15.179 3.998 -0.490 1.00 0.00 H new ATOM 0 HG LEU A 30 15.814 1.592 -2.207 1.00 0.00 H new ATOM 0 HD11 LEU A 30 17.377 3.153 -3.429 1.00 0.00 H new ATOM 0 HD12 LEU A 30 15.682 3.667 -3.605 1.00 0.00 H new ATOM 0 HD13 LEU A 30 16.753 4.508 -2.459 1.00 0.00 H new ATOM 0 HD21 LEU A 30 18.130 1.948 -1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 30 17.577 3.298 -0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 30 17.017 1.642 -0.077 1.00 0.00 H new ATOM 486 N ARG A 31 15.184 2.779 2.003 1.00 0.00 N ATOM 487 CA ARG A 31 15.997 2.638 3.203 1.00 0.00 C ATOM 488 C ARG A 31 15.590 3.735 4.194 1.00 0.00 C ATOM 489 O ARG A 31 15.676 4.910 3.850 1.00 0.00 O ATOM 490 CB ARG A 31 17.478 2.731 2.804 1.00 0.00 C ATOM 491 CG ARG A 31 18.435 2.520 3.983 1.00 0.00 C ATOM 492 CD ARG A 31 19.901 2.637 3.549 1.00 0.00 C ATOM 493 NE ARG A 31 20.276 1.595 2.577 1.00 0.00 N ATOM 494 CZ ARG A 31 20.451 1.754 1.251 1.00 0.00 C ATOM 495 NH1 ARG A 31 20.255 2.938 0.655 1.00 0.00 N ATOM 496 NH2 ARG A 31 20.830 0.704 0.510 1.00 0.00 N ATOM 0 H ARG A 31 14.803 3.718 1.884 1.00 0.00 H new ATOM 0 HA ARG A 31 15.842 1.673 3.686 1.00 0.00 H new ATOM 0 HB2 ARG A 31 17.688 1.987 2.036 1.00 0.00 H new ATOM 0 HB3 ARG A 31 17.668 3.709 2.361 1.00 0.00 H new ATOM 0 HG2 ARG A 31 18.225 3.256 4.759 1.00 0.00 H new ATOM 0 HG3 ARG A 31 18.262 1.537 4.421 1.00 0.00 H new ATOM 0 HD2 ARG A 31 20.071 3.620 3.110 1.00 0.00 H new ATOM 0 HD3 ARG A 31 20.545 2.563 4.425 1.00 0.00 H new ATOM 0 HE ARG A 31 20.418 0.655 2.947 1.00 0.00 H new ATOM 0 HH11 ARG A 31 19.966 3.745 1.207 1.00 0.00 H new ATOM 0 HH12 ARG A 31 20.394 3.032 -0.351 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.983 -0.203 0.951 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.966 0.812 -0.495 1.00 0.00 H new ATOM 510 N PRO A 32 15.165 3.392 5.423 1.00 0.00 N ATOM 511 CA PRO A 32 14.550 4.335 6.352 1.00 0.00 C ATOM 512 C PRO A 32 15.480 5.489 6.748 1.00 0.00 C ATOM 513 O PRO A 32 14.998 6.575 7.059 1.00 0.00 O ATOM 514 CB PRO A 32 14.152 3.497 7.571 1.00 0.00 C ATOM 515 CG PRO A 32 15.196 2.382 7.577 1.00 0.00 C ATOM 516 CD PRO A 32 15.418 2.123 6.087 1.00 0.00 C ATOM 0 HA PRO A 32 13.695 4.826 5.887 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.181 4.082 8.490 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.140 3.102 7.477 1.00 0.00 H new ATOM 0 HG2 PRO A 32 16.115 2.690 8.076 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.836 1.492 8.094 1.00 0.00 H new ATOM 0 HD2 PRO A 32 16.434 1.778 5.897 1.00 0.00 H new ATOM 0 HD3 PRO A 32 14.745 1.348 5.720 1.00 0.00 H new ATOM 524 N ALA A 33 16.800 5.260 6.740 1.00 0.00 N ATOM 525 CA ALA A 33 17.808 6.276 7.022 1.00 0.00 C ATOM 526 C ALA A 33 18.003 7.264 5.863 1.00 0.00 C ATOM 527 O ALA A 33 18.513 8.360 6.081 1.00 0.00 O ATOM 528 CB ALA A 33 19.131 5.579 7.353 1.00 0.00 C ATOM 0 H ALA A 33 17.199 4.344 6.533 1.00 0.00 H new ATOM 0 HA ALA A 33 17.460 6.865 7.871 1.00 0.00 H new ATOM 0 HB1 ALA A 33 19.894 6.328 7.566 1.00 0.00 H new ATOM 0 HB2 ALA A 33 18.997 4.939 8.225 1.00 0.00 H new ATOM 0 HB3 ALA A 33 19.445 4.973 6.503 1.00 0.00 H new ATOM 534 N LEU A 34 17.639 6.876 4.635 1.00 0.00 N ATOM 535 CA LEU A 34 17.960 7.610 3.420 1.00 0.00 C ATOM 536 C LEU A 34 16.917 8.706 3.185 1.00 0.00 C ATOM 537 O LEU A 34 15.720 8.427 3.124 1.00 0.00 O ATOM 538 CB LEU A 34 18.020 6.617 2.252 1.00 0.00 C ATOM 539 CG LEU A 34 18.478 7.214 0.914 1.00 0.00 C ATOM 540 CD1 LEU A 34 19.970 7.570 0.933 1.00 0.00 C ATOM 541 CD2 LEU A 34 18.205 6.177 -0.181 1.00 0.00 C ATOM 0 H LEU A 34 17.103 6.026 4.462 1.00 0.00 H new ATOM 0 HA LEU A 34 18.930 8.100 3.510 1.00 0.00 H new ATOM 0 HB2 LEU A 34 18.696 5.805 2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 34 17.031 6.178 2.117 1.00 0.00 H new ATOM 0 HG LEU A 34 17.929 8.137 0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 34 20.256 7.990 -0.031 1.00 0.00 H new ATOM 0 HD12 LEU A 34 20.159 8.302 1.718 1.00 0.00 H new ATOM 0 HD13 LEU A 34 20.556 6.671 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 34 18.521 6.574 -1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 34 18.761 5.265 0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 34 17.139 5.953 -0.213 1.00 0.00 H new ATOM 553 N TYR A 35 17.388 9.951 3.035 1.00 0.00 N ATOM 554 CA TYR A 35 16.556 11.146 2.901 1.00 0.00 C ATOM 555 C TYR A 35 16.959 11.986 1.687 1.00 0.00 C ATOM 556 O TYR A 35 16.116 12.690 1.136 1.00 0.00 O ATOM 557 CB TYR A 35 16.637 11.988 4.182 1.00 0.00 C ATOM 558 CG TYR A 35 16.314 11.232 5.458 1.00 0.00 C ATOM 559 CD1 TYR A 35 15.142 10.457 5.541 1.00 0.00 C ATOM 560 CD2 TYR A 35 17.210 11.258 6.544 1.00 0.00 C ATOM 561 CE1 TYR A 35 14.913 9.647 6.664 1.00 0.00 C ATOM 562 CE2 TYR A 35 16.959 10.476 7.685 1.00 0.00 C ATOM 563 CZ TYR A 35 15.837 9.631 7.722 1.00 0.00 C ATOM 564 OH TYR A 35 15.670 8.764 8.762 1.00 0.00 O ATOM 0 H TYR A 35 18.387 10.156 3.003 1.00 0.00 H new ATOM 0 HA TYR A 35 15.527 10.820 2.747 1.00 0.00 H new ATOM 0 HB2 TYR A 35 17.642 12.402 4.265 1.00 0.00 H new ATOM 0 HB3 TYR A 35 15.951 12.830 4.091 1.00 0.00 H new ATOM 0 HD1 TYR A 35 14.418 10.486 4.740 1.00 0.00 H new ATOM 0 HD2 TYR A 35 18.092 11.880 6.500 1.00 0.00 H new ATOM 0 HE1 TYR A 35 14.025 9.035 6.715 1.00 0.00 H new ATOM 0 HE2 TYR A 35 17.628 10.525 8.532 1.00 0.00 H new ATOM 0 HH TYR A 35 15.433 7.879 8.415 1.00 0.00 H new ATOM 574 N GLU A 36 18.230 11.910 1.270 1.00 0.00 N ATOM 575 CA GLU A 36 18.746 12.567 0.076 1.00 0.00 C ATOM 576 C GLU A 36 19.038 11.531 -1.010 1.00 0.00 C ATOM 577 O GLU A 36 19.184 10.344 -0.719 1.00 0.00 O ATOM 578 CB GLU A 36 20.006 13.369 0.430 1.00 0.00 C ATOM 579 CG GLU A 36 19.741 14.437 1.501 1.00 0.00 C ATOM 580 CD GLU A 36 18.656 15.420 1.071 1.00 0.00 C ATOM 581 OE1 GLU A 36 18.950 16.236 0.170 1.00 0.00 O ATOM 582 OE2 GLU A 36 17.540 15.324 1.627 1.00 0.00 O ATOM 0 H GLU A 36 18.940 11.375 1.770 1.00 0.00 H new ATOM 0 HA GLU A 36 17.997 13.257 -0.311 1.00 0.00 H new ATOM 0 HB2 GLU A 36 20.779 12.687 0.785 1.00 0.00 H new ATOM 0 HB3 GLU A 36 20.392 13.849 -0.469 1.00 0.00 H new ATOM 0 HG2 GLU A 36 19.443 13.952 2.431 1.00 0.00 H new ATOM 0 HG3 GLU A 36 20.663 14.981 1.706 1.00 0.00 H new ATOM 589 N VAL A 37 19.099 11.987 -2.268 1.00 0.00 N ATOM 590 CA VAL A 37 19.154 11.119 -3.438 1.00 0.00 C ATOM 591 C VAL A 37 20.546 10.478 -3.533 1.00 0.00 C ATOM 592 O VAL A 37 21.542 11.182 -3.369 1.00 0.00 O ATOM 593 CB VAL A 37 18.825 11.925 -4.708 1.00 0.00 C ATOM 594 CG1 VAL A 37 18.935 11.055 -5.970 1.00 0.00 C ATOM 595 CG2 VAL A 37 17.406 12.507 -4.638 1.00 0.00 C ATOM 0 H VAL A 37 19.111 12.981 -2.498 1.00 0.00 H new ATOM 0 HA VAL A 37 18.413 10.326 -3.343 1.00 0.00 H new ATOM 0 HB VAL A 37 19.553 12.734 -4.764 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.696 11.655 -6.848 1.00 0.00 H new ATOM 0 HG12 VAL A 37 19.951 10.670 -6.059 1.00 0.00 H new ATOM 0 HG13 VAL A 37 18.236 10.222 -5.899 1.00 0.00 H new ATOM 0 HG21 VAL A 37 17.199 13.072 -5.547 1.00 0.00 H new ATOM 0 HG22 VAL A 37 16.684 11.696 -4.542 1.00 0.00 H new ATOM 0 HG23 VAL A 37 17.326 13.167 -3.775 1.00 0.00 H new ATOM 605 N PRO A 38 20.635 9.161 -3.787 1.00 0.00 N ATOM 606 CA PRO A 38 21.892 8.512 -4.115 1.00 0.00 C ATOM 607 C PRO A 38 22.085 8.545 -5.629 1.00 0.00 C ATOM 608 O PRO A 38 21.487 7.750 -6.355 1.00 0.00 O ATOM 609 CB PRO A 38 21.775 7.085 -3.581 1.00 0.00 C ATOM 610 CG PRO A 38 20.277 6.799 -3.665 1.00 0.00 C ATOM 611 CD PRO A 38 19.653 8.167 -3.380 1.00 0.00 C ATOM 0 HA PRO A 38 22.758 9.006 -3.673 1.00 0.00 H new ATOM 0 HB2 PRO A 38 22.353 6.382 -4.181 1.00 0.00 H new ATOM 0 HB3 PRO A 38 22.142 7.007 -2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 38 19.992 6.421 -4.647 1.00 0.00 H new ATOM 0 HG3 PRO A 38 19.966 6.053 -2.934 1.00 0.00 H new ATOM 0 HD2 PRO A 38 18.722 8.292 -3.933 1.00 0.00 H new ATOM 0 HD3 PRO A 38 19.411 8.271 -2.322 1.00 0.00 H new ATOM 619 N ASP A 39 22.943 9.456 -6.100 1.00 0.00 N ATOM 620 CA ASP A 39 23.375 9.508 -7.489 1.00 0.00 C ATOM 621 C ASP A 39 24.386 8.392 -7.767 1.00 0.00 C ATOM 622 O ASP A 39 25.561 8.648 -8.025 1.00 0.00 O ATOM 623 CB ASP A 39 23.929 10.904 -7.800 1.00 0.00 C ATOM 624 CG ASP A 39 22.841 11.964 -7.658 1.00 0.00 C ATOM 625 OD1 ASP A 39 22.026 12.070 -8.605 1.00 0.00 O ATOM 626 OD2 ASP A 39 22.831 12.636 -6.604 1.00 0.00 O ATOM 0 H ASP A 39 23.358 10.183 -5.517 1.00 0.00 H new ATOM 0 HA ASP A 39 22.529 9.338 -8.155 1.00 0.00 H new ATOM 0 HB2 ASP A 39 24.754 11.131 -7.125 1.00 0.00 H new ATOM 0 HB3 ASP A 39 24.331 10.923 -8.813 1.00 0.00 H new ATOM 631 N GLY A 40 23.911 7.143 -7.716 1.00 0.00 N ATOM 632 CA GLY A 40 24.736 5.953 -7.800 1.00 0.00 C ATOM 633 C GLY A 40 23.863 4.716 -7.615 1.00 0.00 C ATOM 634 O GLY A 40 23.730 3.907 -8.532 1.00 0.00 O ATOM 0 H GLY A 40 22.918 6.936 -7.613 1.00 0.00 H new ATOM 0 HA2 GLY A 40 25.240 5.914 -8.766 1.00 0.00 H new ATOM 0 HA3 GLY A 40 25.513 5.981 -7.036 1.00 0.00 H new ATOM 638 N GLU A 41 23.252 4.583 -6.429 1.00 0.00 N ATOM 639 CA GLU A 41 22.287 3.534 -6.126 1.00 0.00 C ATOM 640 C GLU A 41 20.928 3.896 -6.735 1.00 0.00 C ATOM 641 O GLU A 41 19.964 4.166 -6.021 1.00 0.00 O ATOM 642 CB GLU A 41 22.219 3.323 -4.605 1.00 0.00 C ATOM 643 CG GLU A 41 21.425 2.068 -4.217 1.00 0.00 C ATOM 644 CD GLU A 41 21.289 1.948 -2.703 1.00 0.00 C ATOM 645 OE1 GLU A 41 20.729 2.890 -2.101 1.00 0.00 O ATOM 646 OE2 GLU A 41 21.736 0.914 -2.161 1.00 0.00 O ATOM 0 H GLU A 41 23.422 5.214 -5.646 1.00 0.00 H new ATOM 0 HA GLU A 41 22.597 2.588 -6.570 1.00 0.00 H new ATOM 0 HB2 GLU A 41 23.231 3.245 -4.207 1.00 0.00 H new ATOM 0 HB3 GLU A 41 21.760 4.196 -4.141 1.00 0.00 H new ATOM 0 HG2 GLU A 41 20.435 2.106 -4.672 1.00 0.00 H new ATOM 0 HG3 GLU A 41 21.924 1.183 -4.611 1.00 0.00 H new ATOM 653 N TRP A 42 20.850 3.881 -8.070 1.00 0.00 N ATOM 654 CA TRP A 42 19.598 3.982 -8.804 1.00 0.00 C ATOM 655 C TRP A 42 18.949 2.602 -8.848 1.00 0.00 C ATOM 656 O TRP A 42 18.809 1.999 -9.910 1.00 0.00 O ATOM 657 CB TRP A 42 19.872 4.557 -10.195 1.00 0.00 C ATOM 658 CG TRP A 42 20.508 5.912 -10.185 1.00 0.00 C ATOM 659 CD1 TRP A 42 19.932 7.035 -9.704 1.00 0.00 C ATOM 660 CD2 TRP A 42 21.838 6.307 -10.641 1.00 0.00 C ATOM 661 NE1 TRP A 42 20.793 8.100 -9.862 1.00 0.00 N ATOM 662 CE2 TRP A 42 21.983 7.711 -10.442 1.00 0.00 C ATOM 663 CE3 TRP A 42 22.939 5.624 -11.204 1.00 0.00 C ATOM 664 CZ2 TRP A 42 23.148 8.405 -10.803 1.00 0.00 C ATOM 665 CZ3 TRP A 42 24.121 6.306 -11.546 1.00 0.00 C ATOM 666 CH2 TRP A 42 24.227 7.694 -11.350 1.00 0.00 C ATOM 0 H TRP A 42 21.669 3.797 -8.673 1.00 0.00 H new ATOM 0 HA TRP A 42 18.901 4.661 -8.312 1.00 0.00 H new ATOM 0 HB2 TRP A 42 20.518 3.869 -10.739 1.00 0.00 H new ATOM 0 HB3 TRP A 42 18.932 4.613 -10.744 1.00 0.00 H new ATOM 0 HD1 TRP A 42 18.948 7.090 -9.263 1.00 0.00 H new ATOM 0 HE1 TRP A 42 20.577 9.057 -9.584 1.00 0.00 H new ATOM 0 HE3 TRP A 42 22.872 4.560 -11.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 23.213 9.474 -10.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 24.954 5.759 -11.963 1.00 0.00 H new ATOM 0 HH2 TRP A 42 25.136 8.211 -11.620 1.00 0.00 H new ATOM 677 N GLN A 43 18.576 2.102 -7.665 1.00 0.00 N ATOM 678 CA GLN A 43 18.147 0.730 -7.455 1.00 0.00 C ATOM 679 C GLN A 43 17.024 0.673 -6.418 1.00 0.00 C ATOM 680 O GLN A 43 16.693 1.677 -5.790 1.00 0.00 O ATOM 681 CB GLN A 43 19.333 -0.122 -6.983 1.00 0.00 C ATOM 682 CG GLN A 43 20.513 -0.148 -7.958 1.00 0.00 C ATOM 683 CD GLN A 43 21.551 -1.167 -7.495 1.00 0.00 C ATOM 684 OE1 GLN A 43 22.499 -0.819 -6.793 1.00 0.00 O ATOM 685 NE2 GLN A 43 21.355 -2.436 -7.860 1.00 0.00 N ATOM 0 H GLN A 43 18.567 2.660 -6.811 1.00 0.00 H new ATOM 0 HA GLN A 43 17.772 0.335 -8.399 1.00 0.00 H new ATOM 0 HB2 GLN A 43 19.679 0.257 -6.021 1.00 0.00 H new ATOM 0 HB3 GLN A 43 18.990 -1.143 -6.818 1.00 0.00 H new ATOM 0 HG2 GLN A 43 20.163 -0.402 -8.959 1.00 0.00 H new ATOM 0 HG3 GLN A 43 20.966 0.842 -8.020 1.00 0.00 H new ATOM 0 HE21 GLN A 43 20.555 -2.681 -8.443 1.00 0.00 H new ATOM 0 HE22 GLN A 43 22.005 -3.161 -7.555 1.00 0.00 H new ATOM 694 N CYS A 44 16.458 -0.527 -6.240 1.00 0.00 N ATOM 695 CA CYS A 44 15.535 -0.876 -5.168 1.00 0.00 C ATOM 696 C CYS A 44 16.119 -2.078 -4.405 1.00 0.00 C ATOM 697 O CYS A 44 16.971 -2.774 -4.958 1.00 0.00 O ATOM 698 CB CYS A 44 14.155 -1.173 -5.771 1.00 0.00 C ATOM 699 SG CYS A 44 14.105 -2.520 -6.980 1.00 0.00 S ATOM 0 H CYS A 44 16.642 -1.309 -6.868 1.00 0.00 H new ATOM 0 HA CYS A 44 15.408 -0.056 -4.462 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.467 -1.411 -4.960 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.784 -0.266 -6.248 1.00 0.00 H new ATOM 0 HG CYS A 44 14.677 -2.135 -8.082 1.00 0.00 H new ATOM 704 N PRO A 45 15.684 -2.346 -3.158 1.00 0.00 N ATOM 705 CA PRO A 45 16.305 -3.310 -2.249 1.00 0.00 C ATOM 706 C PRO A 45 16.603 -4.693 -2.841 1.00 0.00 C ATOM 707 O PRO A 45 17.585 -5.321 -2.451 1.00 0.00 O ATOM 708 CB PRO A 45 15.361 -3.417 -1.049 1.00 0.00 C ATOM 709 CG PRO A 45 14.718 -2.035 -1.010 1.00 0.00 C ATOM 710 CD PRO A 45 14.548 -1.722 -2.495 1.00 0.00 C ATOM 0 HA PRO A 45 17.298 -2.943 -1.987 1.00 0.00 H new ATOM 0 HB2 PRO A 45 14.621 -4.205 -1.184 1.00 0.00 H new ATOM 0 HB3 PRO A 45 15.899 -3.640 -0.128 1.00 0.00 H new ATOM 0 HG2 PRO A 45 13.764 -2.044 -0.483 1.00 0.00 H new ATOM 0 HG3 PRO A 45 15.352 -1.304 -0.509 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.606 -2.119 -2.874 1.00 0.00 H new ATOM 0 HD3 PRO A 45 14.534 -0.646 -2.670 1.00 0.00 H new ATOM 718 N ALA A 46 15.755 -5.182 -3.756 1.00 0.00 N ATOM 719 CA ALA A 46 15.915 -6.487 -4.379 1.00 0.00 C ATOM 720 C ALA A 46 17.159 -6.500 -5.266 1.00 0.00 C ATOM 721 O ALA A 46 17.906 -7.477 -5.279 1.00 0.00 O ATOM 722 CB ALA A 46 14.664 -6.815 -5.198 1.00 0.00 C ATOM 0 H ALA A 46 14.934 -4.672 -4.082 1.00 0.00 H new ATOM 0 HA ALA A 46 16.042 -7.245 -3.606 1.00 0.00 H new ATOM 0 HB1 ALA A 46 14.781 -7.792 -5.666 1.00 0.00 H new ATOM 0 HB2 ALA A 46 13.793 -6.829 -4.543 1.00 0.00 H new ATOM 0 HB3 ALA A 46 14.525 -6.058 -5.970 1.00 0.00 H new ATOM 728 N CYS A 47 17.364 -5.410 -6.014 1.00 0.00 N ATOM 729 CA CYS A 47 18.459 -5.257 -6.951 1.00 0.00 C ATOM 730 C CYS A 47 19.767 -4.904 -6.237 1.00 0.00 C ATOM 731 O CYS A 47 20.843 -5.228 -6.736 1.00 0.00 O ATOM 732 CB CYS A 47 18.078 -4.191 -7.977 1.00 0.00 C ATOM 733 SG CYS A 47 16.591 -4.594 -8.923 1.00 0.00 S ATOM 0 H CYS A 47 16.752 -4.595 -5.976 1.00 0.00 H new ATOM 0 HA CYS A 47 18.633 -6.205 -7.460 1.00 0.00 H new ATOM 0 HB2 CYS A 47 17.925 -3.242 -7.463 1.00 0.00 H new ATOM 0 HB3 CYS A 47 18.910 -4.049 -8.667 1.00 0.00 H new ATOM 0 HG CYS A 47 15.570 -3.970 -8.414 1.00 0.00 H new ATOM 738 N GLN A 48 19.678 -4.250 -5.072 1.00 0.00 N ATOM 739 CA GLN A 48 20.835 -3.815 -4.305 1.00 0.00 C ATOM 740 C GLN A 48 21.558 -5.036 -3.722 1.00 0.00 C ATOM 741 O GLN A 48 20.902 -5.943 -3.210 1.00 0.00 O ATOM 742 CB GLN A 48 20.367 -2.882 -3.183 1.00 0.00 C ATOM 743 CG GLN A 48 19.901 -1.540 -3.757 1.00 0.00 C ATOM 744 CD GLN A 48 19.093 -0.714 -2.760 1.00 0.00 C ATOM 745 OE1 GLN A 48 18.279 0.210 -3.274 1.00 0.00 O flip ATOM 746 NE2 GLN A 48 19.166 -0.923 -1.551 1.00 0.00 N flip ATOM 0 H GLN A 48 18.787 -4.009 -4.637 1.00 0.00 H new ATOM 0 HA GLN A 48 21.530 -3.278 -4.951 1.00 0.00 H new ATOM 0 HB2 GLN A 48 19.552 -3.350 -2.630 1.00 0.00 H new ATOM 0 HB3 GLN A 48 21.180 -2.719 -2.476 1.00 0.00 H new ATOM 0 HG2 GLN A 48 20.771 -0.966 -4.076 1.00 0.00 H new ATOM 0 HG3 GLN A 48 19.296 -1.721 -4.645 1.00 0.00 H new ATOM 0 HE21 GLN A 48 19.800 -1.638 -1.194 1.00 0.00 H new ATOM 0 HE22 GLN A 48 18.593 -0.381 -0.904 1.00 0.00 H new