USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 236 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 27 SER OG : rot -33:sc= 0.349 USER MOD Set 1.2: A 29 LYS NZ :NH3+ -151:sc= 1.07 (180deg=0.753) USER MOD Set 2.1: A 9 THR OG1 : rot 180:sc= 0.0046 USER MOD Set 2.2: A 12 ASN : amide:sc= -0.0911 K(o=-0.087,f=-1.6!) USER MOD Single : A 1 ASP N :NH3+ 150:sc= 0.115 (180deg=0.0247) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 47:sc= 0.017 USER MOD Single : A 20 HIS : no HE2:sc= 0.0196 K(o=1.4,f=-9.7!) USER MOD Single : A 32 SER OG : rot -50:sc= 0.257 USER MOD Single : A 33 ASN : amide:sc= 0.412 X(o=0.41,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.257 14.896 -6.759 1.00 0.00 N ATOM 2 CA ASP A 1 -4.461 15.736 -6.545 1.00 0.00 C ATOM 3 C ASP A 1 -5.712 14.996 -7.000 1.00 0.00 C ATOM 4 O ASP A 1 -6.400 15.421 -7.930 1.00 0.00 O ATOM 5 CB ASP A 1 -4.325 17.061 -7.297 1.00 0.00 C ATOM 6 CG ASP A 1 -3.197 17.913 -6.756 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.021 17.586 -7.019 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.476 18.902 -6.047 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.436 15.507 -6.942 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.079 14.322 -5.910 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.411 14.269 -7.575 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.551 15.948 -5.480 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.152 16.860 -8.354 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.262 17.614 -7.227 1.00 0.00 H new ATOM 15 N GLU A 2 -5.997 13.881 -6.340 1.00 0.00 N ATOM 16 CA GLU A 2 -7.140 13.051 -6.685 1.00 0.00 C ATOM 17 C GLU A 2 -7.524 12.185 -5.487 1.00 0.00 C ATOM 18 O GLU A 2 -6.700 11.947 -4.606 1.00 0.00 O ATOM 19 CB GLU A 2 -6.797 12.176 -7.899 1.00 0.00 C ATOM 20 CG GLU A 2 -7.951 11.327 -8.410 1.00 0.00 C ATOM 21 CD GLU A 2 -9.191 12.143 -8.694 1.00 0.00 C ATOM 22 OE1 GLU A 2 -9.224 12.850 -9.720 1.00 0.00 O ATOM 23 OE2 GLU A 2 -10.142 12.079 -7.891 1.00 0.00 O ATOM 0 H GLU A 2 -5.446 13.530 -5.557 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.988 13.685 -6.943 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.449 12.819 -8.708 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -5.968 11.519 -7.635 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.643 10.812 -9.320 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.187 10.559 -7.673 1.00 0.00 H new ATOM 30 N THR A 3 -8.764 11.722 -5.452 1.00 0.00 N ATOM 31 CA THR A 3 -9.228 10.870 -4.371 1.00 0.00 C ATOM 32 C THR A 3 -10.136 9.759 -4.914 1.00 0.00 C ATOM 33 O THR A 3 -11.362 9.844 -4.842 1.00 0.00 O ATOM 34 CB THR A 3 -9.952 11.692 -3.270 1.00 0.00 C ATOM 35 OG1 THR A 3 -10.575 10.817 -2.319 1.00 0.00 O ATOM 36 CG2 THR A 3 -10.992 12.637 -3.864 1.00 0.00 C ATOM 0 H THR A 3 -9.468 11.923 -6.162 1.00 0.00 H new ATOM 0 HA THR A 3 -8.355 10.407 -3.911 1.00 0.00 H new ATOM 0 HB THR A 3 -9.198 12.295 -2.765 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.026 11.350 -1.631 1.00 0.00 H new ATOM 0 HG21 THR A 3 -11.477 13.194 -3.063 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.504 13.333 -4.546 1.00 0.00 H new ATOM 0 HG23 THR A 3 -11.739 12.060 -4.408 1.00 0.00 H new ATOM 44 N PRO A 4 -9.538 8.702 -5.490 1.00 0.00 N ATOM 45 CA PRO A 4 -10.291 7.567 -6.034 1.00 0.00 C ATOM 46 C PRO A 4 -11.066 6.827 -4.948 1.00 0.00 C ATOM 47 O PRO A 4 -10.615 6.729 -3.804 1.00 0.00 O ATOM 48 CB PRO A 4 -9.208 6.653 -6.623 1.00 0.00 C ATOM 49 CG PRO A 4 -8.009 7.520 -6.777 1.00 0.00 C ATOM 50 CD PRO A 4 -8.087 8.520 -5.662 1.00 0.00 C ATOM 0 HA PRO A 4 -11.034 7.888 -6.764 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.002 5.810 -5.963 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.521 6.239 -7.582 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.092 6.935 -6.715 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.006 8.015 -7.748 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.615 8.149 -4.752 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.590 9.455 -5.921 1.00 0.00 H new ATOM 58 N ASP A 5 -12.233 6.314 -5.312 1.00 0.00 N ATOM 59 CA ASP A 5 -13.060 5.555 -4.382 1.00 0.00 C ATOM 60 C ASP A 5 -12.560 4.122 -4.297 1.00 0.00 C ATOM 61 O ASP A 5 -11.719 3.715 -5.102 1.00 0.00 O ATOM 62 CB ASP A 5 -14.529 5.565 -4.819 1.00 0.00 C ATOM 63 CG ASP A 5 -14.731 4.967 -6.199 1.00 0.00 C ATOM 64 OD1 ASP A 5 -14.525 5.691 -7.197 1.00 0.00 O ATOM 65 OD2 ASP A 5 -15.092 3.775 -6.299 1.00 0.00 O ATOM 0 H ASP A 5 -12.630 6.410 -6.247 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.990 6.025 -3.401 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -15.123 5.008 -4.095 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -14.899 6.590 -4.814 1.00 0.00 H new ATOM 70 N GLU A 6 -13.085 3.376 -3.326 1.00 0.00 N ATOM 71 CA GLU A 6 -12.687 1.986 -3.085 1.00 0.00 C ATOM 72 C GLU A 6 -11.266 1.921 -2.534 1.00 0.00 C ATOM 73 O GLU A 6 -10.321 2.425 -3.146 1.00 0.00 O ATOM 74 CB GLU A 6 -12.801 1.152 -4.365 1.00 0.00 C ATOM 75 CG GLU A 6 -12.543 -0.332 -4.156 1.00 0.00 C ATOM 76 CD GLU A 6 -13.589 -0.992 -3.284 1.00 0.00 C ATOM 77 OE1 GLU A 6 -13.469 -0.923 -2.042 1.00 0.00 O ATOM 78 OE2 GLU A 6 -14.532 -1.597 -3.835 1.00 0.00 O ATOM 0 H GLU A 6 -13.799 3.717 -2.682 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.367 1.567 -2.343 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -13.799 1.282 -4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -12.093 1.534 -5.101 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -12.516 -0.831 -5.125 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -11.561 -0.465 -3.702 1.00 0.00 H new ATOM 85 N CYS A 7 -11.119 1.307 -1.373 1.00 0.00 N ATOM 86 CA CYS A 7 -9.816 1.182 -0.746 1.00 0.00 C ATOM 87 C CYS A 7 -8.935 0.227 -1.543 1.00 0.00 C ATOM 88 O CYS A 7 -9.399 -0.810 -2.023 1.00 0.00 O ATOM 89 CB CYS A 7 -9.959 0.688 0.696 1.00 0.00 C ATOM 90 SG CYS A 7 -10.846 -0.899 0.859 1.00 0.00 S ATOM 0 H CYS A 7 -11.885 0.888 -0.846 1.00 0.00 H new ATOM 0 HA CYS A 7 -9.345 2.165 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.966 0.583 1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -10.484 1.446 1.278 1.00 0.00 H new ATOM 95 N VAL A 8 -7.669 0.586 -1.697 1.00 0.00 N ATOM 96 CA VAL A 8 -6.737 -0.254 -2.422 1.00 0.00 C ATOM 97 C VAL A 8 -6.280 -1.400 -1.531 1.00 0.00 C ATOM 98 O VAL A 8 -5.883 -1.201 -0.376 1.00 0.00 O ATOM 99 CB VAL A 8 -5.524 0.544 -2.973 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.692 1.158 -1.860 1.00 0.00 C ATOM 101 CG2 VAL A 8 -4.653 -0.339 -3.856 1.00 0.00 C ATOM 0 H VAL A 8 -7.268 1.449 -1.330 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.257 -0.658 -3.290 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.925 1.360 -3.574 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.855 1.706 -2.292 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.311 1.840 -1.277 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.313 0.368 -1.211 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.809 0.241 -4.231 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.283 -1.183 -3.274 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.242 -0.707 -4.696 1.00 0.00 H new ATOM 111 N THR A 9 -6.390 -2.601 -2.060 1.00 0.00 N ATOM 112 CA THR A 9 -6.099 -3.800 -1.307 1.00 0.00 C ATOM 113 C THR A 9 -4.632 -4.201 -1.423 1.00 0.00 C ATOM 114 O THR A 9 -3.872 -3.620 -2.204 1.00 0.00 O ATOM 115 CB THR A 9 -6.993 -4.962 -1.766 1.00 0.00 C ATOM 116 OG1 THR A 9 -6.934 -5.089 -3.193 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.432 -4.737 -1.330 1.00 0.00 C ATOM 0 H THR A 9 -6.683 -2.772 -3.022 1.00 0.00 H new ATOM 0 HA THR A 9 -6.308 -3.578 -0.260 1.00 0.00 H new ATOM 0 HB THR A 9 -6.629 -5.880 -1.305 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.505 -5.833 -3.479 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.048 -5.571 -1.665 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.476 -4.667 -0.243 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.805 -3.811 -1.769 1.00 0.00 H new ATOM 125 N ARG A 10 -4.254 -5.188 -0.627 1.00 0.00 N ATOM 126 CA ARG A 10 -2.889 -5.681 -0.567 1.00 0.00 C ATOM 127 C ARG A 10 -2.358 -6.067 -1.946 1.00 0.00 C ATOM 128 O ARG A 10 -3.038 -6.739 -2.724 1.00 0.00 O ATOM 129 CB ARG A 10 -2.848 -6.894 0.360 1.00 0.00 C ATOM 130 CG ARG A 10 -1.504 -7.597 0.408 1.00 0.00 C ATOM 131 CD ARG A 10 -1.602 -8.916 1.162 1.00 0.00 C ATOM 132 NE ARG A 10 -2.434 -9.888 0.448 1.00 0.00 N ATOM 133 CZ ARG A 10 -3.220 -10.784 1.043 1.00 0.00 C ATOM 134 NH1 ARG A 10 -3.288 -10.841 2.368 1.00 0.00 N ATOM 135 NH2 ARG A 10 -3.935 -11.627 0.309 1.00 0.00 N ATOM 0 H ARG A 10 -4.893 -5.674 0.002 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.251 -4.883 -0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.115 -6.576 1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.607 -7.608 0.040 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.149 -7.780 -0.606 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.770 -6.952 0.891 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.603 -9.328 1.306 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.019 -8.738 2.153 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.410 -9.878 -0.572 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.737 -10.197 2.935 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.891 -11.529 2.819 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.882 -11.588 -0.709 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.537 -12.314 0.763 1.00 0.00 H new ATOM 149 N GLY A 11 -1.149 -5.610 -2.248 1.00 0.00 N ATOM 150 CA GLY A 11 -0.471 -6.036 -3.458 1.00 0.00 C ATOM 151 C GLY A 11 -0.678 -5.097 -4.626 1.00 0.00 C ATOM 152 O GLY A 11 0.005 -5.208 -5.645 1.00 0.00 O ATOM 0 H GLY A 11 -0.624 -4.950 -1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.597 -6.123 -3.256 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.825 -7.030 -3.733 1.00 0.00 H new ATOM 156 N ASN A 12 -1.620 -4.176 -4.498 1.00 0.00 N ATOM 157 CA ASN A 12 -1.903 -3.236 -5.567 1.00 0.00 C ATOM 158 C ASN A 12 -1.130 -1.940 -5.386 1.00 0.00 C ATOM 159 O ASN A 12 -0.635 -1.643 -4.295 1.00 0.00 O ATOM 160 CB ASN A 12 -3.404 -2.982 -5.663 1.00 0.00 C ATOM 161 CG ASN A 12 -4.119 -4.137 -6.340 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.555 -4.804 -7.209 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.353 -4.393 -5.947 1.00 0.00 N ATOM 0 H ASN A 12 -2.199 -4.061 -3.666 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.570 -3.677 -6.507 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.814 -2.834 -4.664 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.584 -2.063 -6.221 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.872 -5.165 -6.366 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.788 -3.819 -5.225 1.00 0.00 H new ATOM 170 N PHE A 13 -1.020 -1.191 -6.477 1.00 0.00 N ATOM 171 CA PHE A 13 -0.186 0.003 -6.534 1.00 0.00 C ATOM 172 C PHE A 13 -0.626 1.065 -5.531 1.00 0.00 C ATOM 173 O PHE A 13 -1.809 1.390 -5.419 1.00 0.00 O ATOM 174 CB PHE A 13 -0.200 0.586 -7.951 1.00 0.00 C ATOM 175 CG PHE A 13 0.695 1.782 -8.124 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.053 1.621 -8.342 1.00 0.00 C ATOM 177 CD2 PHE A 13 0.176 3.067 -8.069 1.00 0.00 C ATOM 178 CE1 PHE A 13 2.878 2.717 -8.499 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.996 4.167 -8.226 1.00 0.00 C ATOM 180 CZ PHE A 13 2.349 3.992 -8.440 1.00 0.00 C ATOM 0 H PHE A 13 -1.508 -1.395 -7.349 1.00 0.00 H new ATOM 0 HA PHE A 13 0.828 -0.297 -6.268 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.104 -0.188 -8.655 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.221 0.868 -8.208 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.472 0.627 -8.390 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.881 3.209 -7.901 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.936 2.578 -8.668 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.580 5.163 -8.181 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.993 4.851 -8.561 1.00 0.00 H new ATOM 190 N CYS A 14 0.352 1.602 -4.821 1.00 0.00 N ATOM 191 CA CYS A 14 0.135 2.674 -3.868 1.00 0.00 C ATOM 192 C CYS A 14 1.009 3.872 -4.232 1.00 0.00 C ATOM 193 O CYS A 14 2.236 3.765 -4.275 1.00 0.00 O ATOM 194 CB CYS A 14 0.456 2.186 -2.450 1.00 0.00 C ATOM 195 SG CYS A 14 0.513 3.503 -1.190 1.00 0.00 S ATOM 0 H CYS A 14 1.325 1.303 -4.891 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.911 2.980 -3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.292 1.451 -2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.418 1.674 -2.465 1.00 0.00 H new ATOM 200 N ALA A 15 0.373 4.997 -4.537 1.00 0.00 N ATOM 201 CA ALA A 15 1.098 6.228 -4.821 1.00 0.00 C ATOM 202 C ALA A 15 1.716 6.767 -3.533 1.00 0.00 C ATOM 203 O ALA A 15 1.254 6.404 -2.450 1.00 0.00 O ATOM 204 CB ALA A 15 0.163 7.252 -5.451 1.00 0.00 C ATOM 0 H ALA A 15 -0.642 5.082 -4.594 1.00 0.00 H new ATOM 0 HA ALA A 15 1.900 6.024 -5.530 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.715 8.169 -5.659 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.241 6.852 -6.381 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.655 7.469 -4.764 1.00 0.00 H new ATOM 210 N THR A 16 2.721 7.646 -3.655 1.00 0.00 N ATOM 211 CA THR A 16 3.494 8.133 -2.506 1.00 0.00 C ATOM 212 C THR A 16 2.614 8.385 -1.282 1.00 0.00 C ATOM 213 O THR A 16 1.784 9.289 -1.266 1.00 0.00 O ATOM 214 CB THR A 16 4.249 9.421 -2.858 1.00 0.00 C ATOM 215 OG1 THR A 16 3.404 10.296 -3.623 1.00 0.00 O ATOM 216 CG2 THR A 16 5.518 9.112 -3.640 1.00 0.00 C ATOM 0 H THR A 16 3.019 8.037 -4.549 1.00 0.00 H new ATOM 0 HA THR A 16 4.207 7.347 -2.259 1.00 0.00 H new ATOM 0 HB THR A 16 4.530 9.915 -1.928 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.526 10.363 -3.192 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.035 10.042 -3.877 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.170 8.478 -3.040 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.259 8.595 -4.564 1.00 0.00 H new ATOM 224 N PRO A 17 2.811 7.578 -0.234 1.00 0.00 N ATOM 225 CA PRO A 17 1.870 7.471 0.882 1.00 0.00 C ATOM 226 C PRO A 17 1.751 8.742 1.711 1.00 0.00 C ATOM 227 O PRO A 17 0.644 9.145 2.070 1.00 0.00 O ATOM 228 CB PRO A 17 2.445 6.330 1.732 1.00 0.00 C ATOM 229 CG PRO A 17 3.893 6.287 1.390 1.00 0.00 C ATOM 230 CD PRO A 17 3.991 6.715 -0.053 1.00 0.00 C ATOM 0 HA PRO A 17 0.857 7.294 0.520 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.296 6.516 2.796 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.957 5.383 1.503 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.466 6.953 2.035 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.297 5.284 1.528 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.917 7.255 -0.250 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.971 5.860 -0.728 1.00 0.00 H new ATOM 238 N GLU A 18 2.879 9.387 1.975 1.00 0.00 N ATOM 239 CA GLU A 18 2.928 10.487 2.934 1.00 0.00 C ATOM 240 C GLU A 18 2.033 11.655 2.515 1.00 0.00 C ATOM 241 O GLU A 18 1.493 12.364 3.364 1.00 0.00 O ATOM 242 CB GLU A 18 4.372 10.967 3.115 1.00 0.00 C ATOM 243 CG GLU A 18 4.567 11.893 4.306 1.00 0.00 C ATOM 244 CD GLU A 18 4.259 11.215 5.625 1.00 0.00 C ATOM 245 OE1 GLU A 18 5.179 10.611 6.217 1.00 0.00 O ATOM 246 OE2 GLU A 18 3.099 11.284 6.083 1.00 0.00 O ATOM 0 H GLU A 18 3.775 9.169 1.539 1.00 0.00 H new ATOM 0 HA GLU A 18 2.550 10.109 3.884 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.021 10.099 3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.689 11.484 2.209 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.596 12.253 4.318 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.925 12.767 4.192 1.00 0.00 H new ATOM 253 N VAL A 19 1.845 11.844 1.214 1.00 0.00 N ATOM 254 CA VAL A 19 1.116 13.010 0.733 1.00 0.00 C ATOM 255 C VAL A 19 -0.404 12.838 0.823 1.00 0.00 C ATOM 256 O VAL A 19 -1.137 13.822 0.755 1.00 0.00 O ATOM 257 CB VAL A 19 1.508 13.388 -0.715 1.00 0.00 C ATOM 258 CG1 VAL A 19 2.986 13.756 -0.797 1.00 0.00 C ATOM 259 CG2 VAL A 19 1.188 12.259 -1.678 1.00 0.00 C ATOM 0 H VAL A 19 2.181 11.216 0.484 1.00 0.00 H new ATOM 0 HA VAL A 19 1.406 13.823 1.399 1.00 0.00 H new ATOM 0 HB VAL A 19 0.919 14.259 -1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.239 14.018 -1.824 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.186 14.607 -0.146 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.591 12.906 -0.480 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.473 12.551 -2.689 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.742 11.366 -1.388 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.119 12.048 -1.649 1.00 0.00 H new ATOM 269 N HIS A 20 -0.894 11.607 0.987 1.00 0.00 N ATOM 270 CA HIS A 20 -2.344 11.402 1.074 1.00 0.00 C ATOM 271 C HIS A 20 -2.763 10.633 2.329 1.00 0.00 C ATOM 272 O HIS A 20 -3.849 10.857 2.852 1.00 0.00 O ATOM 273 CB HIS A 20 -2.893 10.711 -0.189 1.00 0.00 C ATOM 274 CG HIS A 20 -2.170 9.458 -0.595 1.00 0.00 C ATOM 275 ND1 HIS A 20 -2.552 8.195 -0.201 1.00 0.00 N ATOM 276 CD2 HIS A 20 -1.085 9.283 -1.380 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.733 7.302 -0.724 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.835 7.935 -1.445 1.00 0.00 N ATOM 0 H HIS A 20 -0.330 10.760 1.060 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.783 12.397 1.146 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.943 10.469 -0.025 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.855 11.419 -1.017 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.346 7.982 0.403 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.518 10.062 -1.868 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.791 6.233 -0.583 1.00 0.00 H new ATOM 287 N GLY A 21 -1.892 9.753 2.818 1.00 0.00 N ATOM 288 CA GLY A 21 -2.138 8.994 4.052 1.00 0.00 C ATOM 289 C GLY A 21 -3.302 7.999 3.993 1.00 0.00 C ATOM 290 O GLY A 21 -3.256 6.953 4.638 1.00 0.00 O ATOM 0 H GLY A 21 -0.997 9.543 2.375 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.230 8.449 4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.327 9.700 4.861 1.00 0.00 H new ATOM 294 N ASP A 22 -4.332 8.315 3.226 1.00 0.00 N ATOM 295 CA ASP A 22 -5.480 7.430 3.040 1.00 0.00 C ATOM 296 C ASP A 22 -5.332 6.638 1.752 1.00 0.00 C ATOM 297 O ASP A 22 -4.374 6.865 1.025 1.00 0.00 O ATOM 298 CB ASP A 22 -6.796 8.217 3.017 1.00 0.00 C ATOM 299 CG ASP A 22 -7.205 8.724 4.387 1.00 0.00 C ATOM 300 OD1 ASP A 22 -7.777 7.936 5.170 1.00 0.00 O ATOM 301 OD2 ASP A 22 -6.964 9.916 4.687 1.00 0.00 O ATOM 0 H ASP A 22 -4.400 9.193 2.712 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.509 6.743 3.886 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.696 9.063 2.337 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -7.587 7.581 2.620 1.00 0.00 H new ATOM 306 N TRP A 23 -6.245 5.671 1.550 1.00 0.00 N ATOM 307 CA TRP A 23 -6.436 4.900 0.295 1.00 0.00 C ATOM 308 C TRP A 23 -6.319 3.405 0.555 1.00 0.00 C ATOM 309 O TRP A 23 -7.179 2.629 0.146 1.00 0.00 O ATOM 310 CB TRP A 23 -5.483 5.278 -0.854 1.00 0.00 C ATOM 311 CG TRP A 23 -5.772 6.603 -1.499 1.00 0.00 C ATOM 312 CD1 TRP A 23 -6.761 7.484 -1.173 1.00 0.00 C ATOM 313 CD2 TRP A 23 -5.049 7.193 -2.585 1.00 0.00 C ATOM 314 NE1 TRP A 23 -6.687 8.593 -1.977 1.00 0.00 N ATOM 315 CE2 TRP A 23 -5.648 8.437 -2.856 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.950 6.792 -3.351 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -5.184 9.283 -3.861 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -3.493 7.630 -4.349 1.00 0.00 C ATOM 319 CH2 TRP A 23 -4.108 8.864 -4.595 1.00 0.00 C ATOM 0 H TRP A 23 -6.898 5.390 2.281 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.441 5.165 -0.034 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.462 5.290 -0.472 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.529 4.500 -1.616 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.495 7.331 -0.396 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.305 9.403 -1.928 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.467 5.844 -3.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.656 10.235 -4.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.647 7.329 -4.950 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.725 9.498 -5.381 1.00 0.00 H new ATOM 330 N CYS A 24 -5.261 3.003 1.240 1.00 0.00 N ATOM 331 CA CYS A 24 -5.019 1.588 1.486 1.00 0.00 C ATOM 332 C CYS A 24 -5.953 1.050 2.556 1.00 0.00 C ATOM 333 O CYS A 24 -6.150 1.668 3.602 1.00 0.00 O ATOM 334 CB CYS A 24 -3.559 1.344 1.861 1.00 0.00 C ATOM 335 SG CYS A 24 -2.400 1.674 0.493 1.00 0.00 S ATOM 0 H CYS A 24 -4.560 3.630 1.634 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.226 1.047 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.298 1.976 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.442 0.310 2.186 1.00 0.00 H new ATOM 340 N CYS A 25 -6.537 -0.098 2.262 1.00 0.00 N ATOM 341 CA CYS A 25 -7.550 -0.696 3.120 1.00 0.00 C ATOM 342 C CYS A 25 -6.931 -1.324 4.364 1.00 0.00 C ATOM 343 O CYS A 25 -5.773 -1.747 4.355 1.00 0.00 O ATOM 344 CB CYS A 25 -8.332 -1.755 2.343 1.00 0.00 C ATOM 345 SG CYS A 25 -10.135 -1.684 2.593 1.00 0.00 S ATOM 0 H CYS A 25 -6.325 -0.642 1.426 1.00 0.00 H new ATOM 0 HA CYS A 25 -8.225 0.097 3.442 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.119 -1.641 1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.974 -2.742 2.636 1.00 0.00 H new ATOM 350 N GLY A 26 -7.719 -1.374 5.428 1.00 0.00 N ATOM 351 CA GLY A 26 -7.302 -2.024 6.653 1.00 0.00 C ATOM 352 C GLY A 26 -6.104 -1.370 7.310 1.00 0.00 C ATOM 353 O GLY A 26 -6.068 -0.153 7.504 1.00 0.00 O ATOM 0 H GLY A 26 -8.654 -0.969 5.463 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.135 -2.025 7.356 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.064 -3.066 6.439 1.00 0.00 H new ATOM 357 N SER A 27 -5.121 -2.187 7.649 1.00 0.00 N ATOM 358 CA SER A 27 -3.926 -1.724 8.336 1.00 0.00 C ATOM 359 C SER A 27 -2.722 -1.818 7.401 1.00 0.00 C ATOM 360 O SER A 27 -1.572 -1.840 7.843 1.00 0.00 O ATOM 361 CB SER A 27 -3.699 -2.558 9.606 1.00 0.00 C ATOM 362 OG SER A 27 -2.640 -2.039 10.397 1.00 0.00 O ATOM 0 H SER A 27 -5.128 -3.189 7.456 1.00 0.00 H new ATOM 0 HA SER A 27 -4.055 -0.682 8.627 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.616 -2.579 10.195 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.474 -3.588 9.329 1.00 0.00 H new ATOM 0 HG SER A 27 -1.962 -1.639 9.814 1.00 0.00 H new ATOM 368 N LEU A 28 -3.008 -1.874 6.104 1.00 0.00 N ATOM 369 CA LEU A 28 -1.980 -2.015 5.079 1.00 0.00 C ATOM 370 C LEU A 28 -0.906 -0.942 5.196 1.00 0.00 C ATOM 371 O LEU A 28 -1.186 0.211 5.528 1.00 0.00 O ATOM 372 CB LEU A 28 -2.608 -1.938 3.689 1.00 0.00 C ATOM 373 CG LEU A 28 -2.906 -3.280 3.005 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.602 -4.255 3.941 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.761 -3.052 1.773 1.00 0.00 C ATOM 0 H LEU A 28 -3.957 -1.823 5.735 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.511 -2.988 5.228 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.540 -1.377 3.765 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.943 -1.365 3.044 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.952 -3.722 2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.793 -5.190 3.415 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.965 -4.448 4.805 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.547 -3.827 4.275 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.969 -4.008 1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.700 -2.580 2.064 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.230 -2.404 1.076 1.00 0.00 H new ATOM 387 N LYS A 29 0.324 -1.335 4.915 1.00 0.00 N ATOM 388 CA LYS A 29 1.448 -0.418 4.933 1.00 0.00 C ATOM 389 C LYS A 29 1.948 -0.193 3.515 1.00 0.00 C ATOM 390 O LYS A 29 2.190 -1.149 2.777 1.00 0.00 O ATOM 391 CB LYS A 29 2.579 -0.958 5.817 1.00 0.00 C ATOM 392 CG LYS A 29 2.180 -1.155 7.274 1.00 0.00 C ATOM 393 CD LYS A 29 1.599 0.116 7.873 1.00 0.00 C ATOM 394 CE LYS A 29 1.299 -0.050 9.352 1.00 0.00 C ATOM 395 NZ LYS A 29 0.419 -1.218 9.619 1.00 0.00 N ATOM 0 H LYS A 29 0.570 -2.294 4.669 1.00 0.00 H new ATOM 0 HA LYS A 29 1.117 0.532 5.352 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.921 -1.910 5.412 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.423 -0.270 5.771 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.448 -1.959 7.346 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.051 -1.465 7.851 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.301 0.938 7.733 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.685 0.384 7.343 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.234 -0.169 9.899 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.822 0.855 9.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.145 -1.039 10.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.217 -1.366 8.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.003 -2.067 9.761 1.00 0.00 H new ATOM 409 N CYS A 30 2.077 1.065 3.130 1.00 0.00 N ATOM 410 CA CYS A 30 2.509 1.406 1.783 1.00 0.00 C ATOM 411 C CYS A 30 4.029 1.383 1.687 1.00 0.00 C ATOM 412 O CYS A 30 4.714 2.268 2.202 1.00 0.00 O ATOM 413 CB CYS A 30 1.966 2.779 1.379 1.00 0.00 C ATOM 414 SG CYS A 30 2.343 3.265 -0.337 1.00 0.00 S ATOM 0 H CYS A 30 1.889 1.868 3.730 1.00 0.00 H new ATOM 0 HA CYS A 30 2.111 0.661 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.885 2.783 1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.375 3.531 2.054 1.00 0.00 H new ATOM 419 N VAL A 31 4.551 0.364 1.026 1.00 0.00 N ATOM 420 CA VAL A 31 5.984 0.191 0.882 1.00 0.00 C ATOM 421 C VAL A 31 6.329 -0.173 -0.560 1.00 0.00 C ATOM 422 O VAL A 31 5.682 -1.030 -1.161 1.00 0.00 O ATOM 423 CB VAL A 31 6.518 -0.888 1.853 1.00 0.00 C ATOM 424 CG1 VAL A 31 5.898 -2.247 1.565 1.00 0.00 C ATOM 425 CG2 VAL A 31 8.034 -0.964 1.794 1.00 0.00 C ATOM 0 H VAL A 31 3.995 -0.363 0.576 1.00 0.00 H new ATOM 0 HA VAL A 31 6.466 1.136 1.134 1.00 0.00 H new ATOM 0 HB VAL A 31 6.229 -0.598 2.863 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.294 -2.983 2.264 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.816 -2.184 1.678 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.139 -2.548 0.546 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.387 -1.729 2.485 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.346 -1.218 0.781 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.458 0.001 2.074 1.00 0.00 H new ATOM 435 N SER A 32 7.323 0.512 -1.119 1.00 0.00 N ATOM 436 CA SER A 32 7.751 0.280 -2.495 1.00 0.00 C ATOM 437 C SER A 32 6.570 0.442 -3.453 1.00 0.00 C ATOM 438 O SER A 32 6.412 -0.316 -4.412 1.00 0.00 O ATOM 439 CB SER A 32 8.372 -1.115 -2.616 1.00 0.00 C ATOM 440 OG SER A 32 9.007 -1.305 -3.873 1.00 0.00 O ATOM 0 H SER A 32 7.851 1.238 -0.635 1.00 0.00 H new ATOM 0 HA SER A 32 8.506 1.018 -2.766 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.099 -1.259 -1.817 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.597 -1.870 -2.483 1.00 0.00 H new ATOM 0 HG SER A 32 8.392 -1.050 -4.592 1.00 0.00 H new ATOM 446 N ASN A 33 5.740 1.440 -3.161 1.00 0.00 N ATOM 447 CA ASN A 33 4.557 1.749 -3.959 1.00 0.00 C ATOM 448 C ASN A 33 3.567 0.589 -3.976 1.00 0.00 C ATOM 449 O ASN A 33 2.803 0.425 -4.927 1.00 0.00 O ATOM 450 CB ASN A 33 4.940 2.137 -5.390 1.00 0.00 C ATOM 451 CG ASN A 33 5.629 3.486 -5.463 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.856 3.567 -5.532 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.848 4.554 -5.414 1.00 0.00 N ATOM 0 H ASN A 33 5.870 2.059 -2.361 1.00 0.00 H new ATOM 0 HA ASN A 33 4.069 2.601 -3.486 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.598 1.374 -5.806 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.043 2.157 -6.010 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.259 5.487 -5.433 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.836 4.443 -5.357 1.00 0.00 H new ATOM 460 N SER A 34 3.591 -0.224 -2.931 1.00 0.00 N ATOM 461 CA SER A 34 2.639 -1.312 -2.786 1.00 0.00 C ATOM 462 C SER A 34 2.192 -1.429 -1.336 1.00 0.00 C ATOM 463 O SER A 34 3.005 -1.340 -0.419 1.00 0.00 O ATOM 464 CB SER A 34 3.266 -2.629 -3.245 1.00 0.00 C ATOM 465 OG SER A 34 3.822 -2.505 -4.544 1.00 0.00 O ATOM 0 H SER A 34 4.264 -0.149 -2.168 1.00 0.00 H new ATOM 0 HA SER A 34 1.770 -1.099 -3.409 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.042 -2.931 -2.541 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.511 -3.415 -3.243 1.00 0.00 H new ATOM 0 HG SER A 34 4.218 -3.360 -4.813 1.00 0.00 H new ATOM 471 N CYS A 35 0.904 -1.613 -1.123 1.00 0.00 N ATOM 472 CA CYS A 35 0.388 -1.766 0.226 1.00 0.00 C ATOM 473 C CYS A 35 0.239 -3.231 0.595 1.00 0.00 C ATOM 474 O CYS A 35 -0.148 -4.057 -0.230 1.00 0.00 O ATOM 475 CB CYS A 35 -0.931 -1.022 0.397 1.00 0.00 C ATOM 476 SG CYS A 35 -0.711 0.683 1.014 1.00 0.00 S ATOM 0 H CYS A 35 0.199 -1.660 -1.859 1.00 0.00 H new ATOM 0 HA CYS A 35 1.113 -1.323 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.452 -0.992 -0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.567 -1.574 1.089 1.00 0.00 H new ATOM 481 N ARG A 36 0.565 -3.537 1.840 1.00 0.00 N ATOM 482 CA ARG A 36 0.551 -4.900 2.336 1.00 0.00 C ATOM 483 C ARG A 36 0.167 -4.930 3.808 1.00 0.00 C ATOM 484 O ARG A 36 0.535 -3.985 4.538 1.00 0.00 O ATOM 485 CB ARG A 36 1.913 -5.582 2.097 1.00 0.00 C ATOM 486 CG ARG A 36 3.135 -4.700 2.372 1.00 0.00 C ATOM 487 CD ARG A 36 3.388 -4.490 3.863 1.00 0.00 C ATOM 488 NE ARG A 36 3.759 -5.731 4.551 1.00 0.00 N ATOM 489 CZ ARG A 36 3.197 -6.157 5.683 1.00 0.00 C ATOM 490 NH1 ARG A 36 2.193 -5.483 6.232 1.00 0.00 N ATOM 491 NH2 ARG A 36 3.625 -7.274 6.255 1.00 0.00 N ATOM 492 OXT ARG A 36 -0.493 -5.898 4.233 1.00 0.00 O ATOM 0 H ARG A 36 0.847 -2.845 2.535 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.202 -5.461 1.783 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.974 -6.469 2.728 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.955 -5.923 1.063 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.016 -5.155 1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.994 -3.732 1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.182 -3.755 3.993 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.492 -4.076 4.325 1.00 0.00 H new ATOM 0 HE ARG A 36 4.494 -6.305 4.137 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.846 -4.633 5.788 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.769 -5.816 7.098 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.384 -7.807 5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.196 -7.601 7.121 1.00 0.00 H new TER 506 ARG A 36