USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 256 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 5 TYR OH : rot -30:sc= 2.19 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 137:sc= 1.21 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -159:sc= 1.13 (180deg=0.981) USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= -0.987 (180deg=-1.88!) USER MOD Single : A 10 HIS : no HD1:sc= -0.0503 X(o=-0.05,f=-0.38) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.651 8.310 -1.852 1.00 0.00 N ATOM 2 CA GLY A 1 6.618 9.382 -1.516 1.00 0.00 C ATOM 3 C GLY A 1 6.883 9.437 -0.031 1.00 0.00 C ATOM 4 O GLY A 1 7.518 8.537 0.516 1.00 0.00 O ATOM 0 H1 GLY A 1 5.751 8.055 -2.855 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.840 7.475 -1.262 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.683 8.647 -1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.554 9.210 -2.048 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.231 10.343 -1.854 1.00 0.00 H new ATOM 10 N LEU A 2 6.377 10.473 0.625 1.00 0.00 N ATOM 11 CA LEU A 2 6.547 10.626 2.067 1.00 0.00 C ATOM 12 C LEU A 2 5.502 9.819 2.833 1.00 0.00 C ATOM 13 O LEU A 2 5.066 10.198 3.919 1.00 0.00 O ATOM 14 CB LEU A 2 6.503 12.113 2.460 1.00 0.00 C ATOM 15 CG LEU A 2 5.445 12.971 1.748 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.047 12.694 2.285 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.782 14.446 1.886 1.00 0.00 C ATOM 0 H LEU A 2 5.844 11.222 0.182 1.00 0.00 H new ATOM 0 HA LEU A 2 7.527 10.233 2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.331 12.179 3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.484 12.548 2.267 1.00 0.00 H new ATOM 0 HG LEU A 2 5.454 12.702 0.692 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.325 13.318 1.759 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.799 11.644 2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.015 12.922 3.350 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.024 15.042 1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.807 14.716 2.942 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.757 14.640 1.439 1.00 0.00 H new ATOM 29 N LEU A 3 5.125 8.691 2.251 1.00 0.00 N ATOM 30 CA LEU A 3 4.148 7.790 2.840 1.00 0.00 C ATOM 31 C LEU A 3 4.070 6.508 2.020 1.00 0.00 C ATOM 32 O LEU A 3 3.900 6.552 0.801 1.00 0.00 O ATOM 33 CB LEU A 3 2.766 8.452 2.906 1.00 0.00 C ATOM 34 CG LEU A 3 1.675 7.618 3.584 1.00 0.00 C ATOM 35 CD1 LEU A 3 2.034 7.343 5.036 1.00 0.00 C ATOM 36 CD2 LEU A 3 0.331 8.324 3.490 1.00 0.00 C ATOM 0 H LEU A 3 5.490 8.374 1.353 1.00 0.00 H new ATOM 0 HA LEU A 3 4.464 7.553 3.856 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.860 9.399 3.437 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.444 8.686 1.891 1.00 0.00 H new ATOM 0 HG LEU A 3 1.600 6.663 3.064 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.246 6.749 5.499 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.975 6.795 5.081 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.138 8.287 5.570 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.433 7.718 3.977 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.394 9.294 3.984 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.068 8.467 2.442 1.00 0.00 H new ATOM 48 N CYS A 4 4.192 5.381 2.704 1.00 0.00 N ATOM 49 CA CYS A 4 4.136 4.061 2.087 1.00 0.00 C ATOM 50 C CYS A 4 3.786 3.040 3.161 1.00 0.00 C ATOM 51 O CYS A 4 4.220 3.178 4.304 1.00 0.00 O ATOM 52 CB CYS A 4 5.479 3.682 1.440 1.00 0.00 C ATOM 53 SG CYS A 4 5.929 4.627 -0.060 1.00 0.00 S ATOM 0 H CYS A 4 4.334 5.355 3.714 1.00 0.00 H new ATOM 0 HA CYS A 4 3.380 4.074 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.268 3.813 2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.453 2.622 1.186 1.00 0.00 H new ATOM 58 N TYR A 5 3.007 2.024 2.810 1.00 0.00 N ATOM 59 CA TYR A 5 2.618 1.003 3.773 1.00 0.00 C ATOM 60 C TYR A 5 2.158 -0.249 3.052 1.00 0.00 C ATOM 61 O TYR A 5 1.876 -0.212 1.857 1.00 0.00 O ATOM 62 CB TYR A 5 1.536 1.520 4.736 1.00 0.00 C ATOM 63 CG TYR A 5 0.405 2.287 4.081 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.458 1.678 3.177 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.199 3.628 4.380 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.490 2.385 2.591 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.830 4.341 3.798 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.671 3.715 2.906 1.00 0.00 C ATOM 69 OH TYR A 5 -2.700 4.423 2.324 1.00 0.00 O ATOM 0 H TYR A 5 2.634 1.886 1.871 1.00 0.00 H new ATOM 0 HA TYR A 5 3.491 0.753 4.376 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.115 0.671 5.274 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.009 2.164 5.477 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.319 0.636 2.929 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.856 4.122 5.081 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.152 1.898 1.890 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.974 5.383 4.041 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.884 4.059 1.433 1.00 0.00 H new ATOM 79 N CYS A 6 2.116 -1.359 3.764 1.00 0.00 N ATOM 80 CA CYS A 6 1.719 -2.616 3.162 1.00 0.00 C ATOM 81 C CYS A 6 0.202 -2.792 3.177 1.00 0.00 C ATOM 82 O CYS A 6 -0.427 -2.831 4.240 1.00 0.00 O ATOM 83 CB CYS A 6 2.391 -3.785 3.881 1.00 0.00 C ATOM 84 SG CYS A 6 2.266 -5.361 2.983 1.00 0.00 S ATOM 0 H CYS A 6 2.351 -1.416 4.755 1.00 0.00 H new ATOM 0 HA CYS A 6 2.044 -2.601 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.443 -3.548 4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.941 -3.901 4.867 1.00 0.00 H new ATOM 89 N GLY A 7 -0.368 -2.924 1.990 1.00 0.00 N ATOM 90 CA GLY A 7 -1.786 -3.130 1.851 1.00 0.00 C ATOM 91 C GLY A 7 -2.129 -4.603 1.931 1.00 0.00 C ATOM 92 O GLY A 7 -1.454 -5.441 1.328 1.00 0.00 O ATOM 0 H GLY A 7 0.141 -2.891 1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.315 -2.586 2.634 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.125 -2.725 0.897 1.00 0.00 H new ATOM 96 N LYS A 8 -3.169 -4.922 2.681 1.00 0.00 N ATOM 97 CA LYS A 8 -3.592 -6.304 2.839 1.00 0.00 C ATOM 98 C LYS A 8 -4.550 -6.693 1.725 1.00 0.00 C ATOM 99 O LYS A 8 -5.628 -6.107 1.589 1.00 0.00 O ATOM 100 CB LYS A 8 -4.254 -6.522 4.206 1.00 0.00 C ATOM 101 CG LYS A 8 -3.275 -6.560 5.377 1.00 0.00 C ATOM 102 CD LYS A 8 -2.713 -5.184 5.722 1.00 0.00 C ATOM 103 CE LYS A 8 -3.605 -4.424 6.697 1.00 0.00 C ATOM 104 NZ LYS A 8 -4.936 -4.087 6.115 1.00 0.00 N ATOM 0 H LYS A 8 -3.736 -4.244 3.190 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.707 -6.938 2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.978 -5.725 4.378 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.811 -7.459 4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.778 -6.972 6.252 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.453 -7.233 5.136 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.719 -5.298 6.155 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.598 -4.601 4.808 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.747 -5.024 7.596 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.103 -3.506 7.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.333 -3.264 6.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.827 -3.863 5.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.577 -4.899 6.222 1.00 0.00 H new ATOM 118 N GLY A 9 -4.154 -7.676 0.931 1.00 0.00 N ATOM 119 CA GLY A 9 -4.981 -8.135 -0.168 1.00 0.00 C ATOM 120 C GLY A 9 -4.923 -7.222 -1.380 1.00 0.00 C ATOM 121 O GLY A 9 -4.911 -7.694 -2.513 1.00 0.00 O ATOM 0 H GLY A 9 -3.266 -8.169 1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.664 -9.136 -0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.014 -8.214 0.171 1.00 0.00 H new ATOM 125 N HIS A 10 -4.898 -5.915 -1.140 1.00 0.00 N ATOM 126 CA HIS A 10 -4.854 -4.932 -2.216 1.00 0.00 C ATOM 127 C HIS A 10 -4.619 -3.540 -1.647 1.00 0.00 C ATOM 128 O HIS A 10 -4.917 -3.287 -0.477 1.00 0.00 O ATOM 129 CB HIS A 10 -6.161 -4.942 -3.026 1.00 0.00 C ATOM 130 CG HIS A 10 -7.371 -4.497 -2.251 1.00 0.00 C ATOM 131 ND1 HIS A 10 -7.839 -5.155 -1.132 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.205 -3.447 -2.439 1.00 0.00 C ATOM 133 CE1 HIS A 10 -8.905 -4.532 -0.668 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.149 -3.491 -1.441 1.00 0.00 N ATOM 0 H HIS A 10 -4.908 -5.511 -0.204 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.031 -5.197 -2.879 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.042 -4.295 -3.895 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.335 -5.950 -3.401 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.140 -2.711 -3.227 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.481 -4.824 0.198 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -9.914 -2.827 -1.318 1.00 0.00 H new ATOM 143 N CYS A 11 -4.102 -2.650 -2.477 1.00 0.00 N ATOM 144 CA CYS A 11 -3.841 -1.278 -2.066 1.00 0.00 C ATOM 145 C CYS A 11 -5.135 -0.469 -2.064 1.00 0.00 C ATOM 146 O CYS A 11 -6.173 -0.928 -2.554 1.00 0.00 O ATOM 147 CB CYS A 11 -2.824 -0.622 -3.005 1.00 0.00 C ATOM 148 SG CYS A 11 -1.252 -1.528 -3.161 1.00 0.00 S ATOM 0 H CYS A 11 -3.853 -2.853 -3.445 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.431 -1.296 -1.056 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.272 -0.523 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.615 0.386 -2.647 1.00 0.00 H new ATOM 153 N LYS A 12 -5.064 0.730 -1.513 1.00 0.00 N ATOM 154 CA LYS A 12 -6.212 1.620 -1.439 1.00 0.00 C ATOM 155 C LYS A 12 -6.439 2.304 -2.787 1.00 0.00 C ATOM 156 O LYS A 12 -5.481 2.669 -3.473 1.00 0.00 O ATOM 157 CB LYS A 12 -5.960 2.658 -0.347 1.00 0.00 C ATOM 158 CG LYS A 12 -7.136 3.563 -0.025 1.00 0.00 C ATOM 159 CD LYS A 12 -6.720 4.630 0.975 1.00 0.00 C ATOM 160 CE LYS A 12 -6.086 4.009 2.212 1.00 0.00 C ATOM 161 NZ LYS A 12 -5.257 4.986 2.967 1.00 0.00 N ATOM 0 H LYS A 12 -4.212 1.114 -1.105 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.107 1.048 -1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.664 2.138 0.564 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.117 3.280 -0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.503 4.033 -0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.957 2.973 0.382 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.014 5.315 0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.590 5.218 1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.869 3.619 2.863 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.467 3.162 1.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.438 4.881 3.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.250 4.809 2.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.502 5.952 2.669 1.00 0.00 H new ATOM 175 N ARG A 13 -7.705 2.465 -3.166 1.00 0.00 N ATOM 176 CA ARG A 13 -8.058 3.096 -4.436 1.00 0.00 C ATOM 177 C ARG A 13 -7.551 4.538 -4.489 1.00 0.00 C ATOM 178 O ARG A 13 -8.236 5.466 -4.062 1.00 0.00 O ATOM 179 CB ARG A 13 -9.576 3.062 -4.642 1.00 0.00 C ATOM 180 CG ARG A 13 -10.026 3.635 -5.979 1.00 0.00 C ATOM 181 CD ARG A 13 -11.541 3.614 -6.112 1.00 0.00 C ATOM 182 NE ARG A 13 -11.988 4.179 -7.387 1.00 0.00 N ATOM 183 CZ ARG A 13 -13.266 4.278 -7.753 1.00 0.00 C ATOM 184 NH1 ARG A 13 -14.229 3.851 -6.939 1.00 0.00 N ATOM 185 NH2 ARG A 13 -13.583 4.806 -8.931 1.00 0.00 N ATOM 0 H ARG A 13 -8.506 2.166 -2.610 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.579 2.535 -5.239 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.921 2.031 -4.564 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.055 3.620 -3.838 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.665 4.659 -6.077 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.580 3.060 -6.791 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.898 2.588 -6.025 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.985 4.177 -5.291 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.277 4.518 -8.035 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.990 3.447 -6.033 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -15.206 3.928 -7.221 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.848 5.136 -9.556 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.561 4.881 -9.210 1.00 0.00 H new ATOM 199 N GLY A 14 -6.341 4.704 -4.999 1.00 0.00 N ATOM 200 CA GLY A 14 -5.737 6.012 -5.090 1.00 0.00 C ATOM 201 C GLY A 14 -4.228 5.922 -5.087 1.00 0.00 C ATOM 202 O GLY A 14 -3.544 6.691 -5.766 1.00 0.00 O ATOM 0 H GLY A 14 -5.762 3.944 -5.355 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.072 6.507 -6.002 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.068 6.627 -4.253 1.00 0.00 H new ATOM 206 N GLU A 15 -3.709 4.969 -4.323 1.00 0.00 N ATOM 207 CA GLU A 15 -2.271 4.762 -4.229 1.00 0.00 C ATOM 208 C GLU A 15 -1.789 3.809 -5.313 1.00 0.00 C ATOM 209 O GLU A 15 -2.590 3.220 -6.041 1.00 0.00 O ATOM 210 CB GLU A 15 -1.899 4.246 -2.842 1.00 0.00 C ATOM 211 CG GLU A 15 -2.768 3.109 -2.363 1.00 0.00 C ATOM 212 CD GLU A 15 -2.755 2.968 -0.860 1.00 0.00 C ATOM 213 OE1 GLU A 15 -2.932 3.995 -0.165 1.00 0.00 O ATOM 214 OE2 GLU A 15 -2.618 1.832 -0.373 1.00 0.00 O ATOM 0 H GLU A 15 -4.265 4.326 -3.759 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.773 5.720 -4.383 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.860 3.917 -2.853 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.966 5.068 -2.129 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.792 3.270 -2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.426 2.178 -2.815 1.00 0.00 H new ATOM 221 N ARG A 16 -0.477 3.669 -5.431 1.00 0.00 N ATOM 222 CA ARG A 16 0.103 2.799 -6.438 1.00 0.00 C ATOM 223 C ARG A 16 0.920 1.688 -5.794 1.00 0.00 C ATOM 224 O ARG A 16 1.569 1.898 -4.765 1.00 0.00 O ATOM 225 CB ARG A 16 0.980 3.606 -7.401 1.00 0.00 C ATOM 226 CG ARG A 16 0.233 4.724 -8.111 1.00 0.00 C ATOM 227 CD ARG A 16 -0.968 4.191 -8.882 1.00 0.00 C ATOM 228 NE ARG A 16 -1.777 5.263 -9.468 1.00 0.00 N ATOM 229 CZ ARG A 16 -1.401 6.013 -10.507 1.00 0.00 C ATOM 230 NH1 ARG A 16 -0.236 5.793 -11.112 1.00 0.00 N ATOM 231 NH2 ARG A 16 -2.201 6.980 -10.951 1.00 0.00 N ATOM 0 H ARG A 16 0.204 4.147 -4.841 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.713 2.344 -6.999 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.816 4.033 -6.847 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.403 2.932 -8.146 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.100 5.461 -7.381 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.908 5.236 -8.796 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.622 3.527 -9.674 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.589 3.594 -8.214 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.690 5.449 -9.054 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.377 5.047 -10.783 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.044 6.370 -11.905 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.099 7.147 -10.498 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.916 7.554 -11.744 1.00 0.00 H new ATOM 245 N VAL A 17 0.882 0.513 -6.410 1.00 0.00 N ATOM 246 CA VAL A 17 1.621 -0.639 -5.917 1.00 0.00 C ATOM 247 C VAL A 17 3.121 -0.425 -6.091 1.00 0.00 C ATOM 248 O VAL A 17 3.571 0.096 -7.112 1.00 0.00 O ATOM 249 CB VAL A 17 1.198 -1.943 -6.635 1.00 0.00 C ATOM 250 CG1 VAL A 17 -0.251 -2.281 -6.328 1.00 0.00 C ATOM 251 CG2 VAL A 17 1.408 -1.834 -8.140 1.00 0.00 C ATOM 0 H VAL A 17 0.343 0.334 -7.257 1.00 0.00 H new ATOM 0 HA VAL A 17 1.387 -0.743 -4.857 1.00 0.00 H new ATOM 0 HB VAL A 17 1.830 -2.748 -6.260 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.527 -3.201 -6.843 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.373 -2.416 -5.253 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.894 -1.469 -6.667 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.102 -2.765 -8.618 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.810 -1.011 -8.532 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.462 -1.648 -8.348 1.00 0.00 H new ATOM 261 N ARG A 18 3.887 -0.811 -5.087 1.00 0.00 N ATOM 262 CA ARG A 18 5.331 -0.650 -5.131 1.00 0.00 C ATOM 263 C ARG A 18 6.019 -2.012 -5.119 1.00 0.00 C ATOM 264 O ARG A 18 7.116 -2.171 -5.650 1.00 0.00 O ATOM 265 CB ARG A 18 5.806 0.206 -3.956 1.00 0.00 C ATOM 266 CG ARG A 18 7.285 0.548 -4.002 1.00 0.00 C ATOM 267 CD ARG A 18 7.661 1.499 -2.881 1.00 0.00 C ATOM 268 NE ARG A 18 9.099 1.757 -2.825 1.00 0.00 N ATOM 269 CZ ARG A 18 9.675 2.533 -1.906 1.00 0.00 C ATOM 270 NH1 ARG A 18 8.931 3.143 -0.986 1.00 0.00 N ATOM 271 NH2 ARG A 18 10.993 2.705 -1.911 1.00 0.00 N ATOM 0 H ARG A 18 3.534 -1.238 -4.231 1.00 0.00 H new ATOM 0 HA ARG A 18 5.597 -0.141 -6.057 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.230 1.131 -3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.594 -0.321 -3.026 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.875 -0.365 -3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.527 1.001 -4.964 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.131 2.442 -3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.333 1.082 -1.929 1.00 0.00 H new ATOM 0 HE ARG A 18 9.695 1.319 -3.528 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.919 3.017 -0.983 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.373 3.736 -0.284 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.565 2.243 -2.618 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.433 3.299 -1.208 1.00 0.00 H new ATOM 285 N GLY A 19 5.363 -2.992 -4.514 1.00 0.00 N ATOM 286 CA GLY A 19 5.918 -4.328 -4.451 1.00 0.00 C ATOM 287 C GLY A 19 5.039 -5.263 -3.651 1.00 0.00 C ATOM 288 O GLY A 19 3.836 -5.041 -3.541 1.00 0.00 O ATOM 0 H GLY A 19 4.454 -2.885 -4.065 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.040 -4.719 -5.461 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.910 -4.289 -4.002 1.00 0.00 H new ATOM 292 N THR A 20 5.634 -6.297 -3.081 1.00 0.00 N ATOM 293 CA THR A 20 4.896 -7.261 -2.283 1.00 0.00 C ATOM 294 C THR A 20 5.610 -7.526 -0.967 1.00 0.00 C ATOM 295 O THR A 20 6.837 -7.607 -0.928 1.00 0.00 O ATOM 296 CB THR A 20 4.720 -8.593 -3.035 1.00 0.00 C ATOM 297 OG1 THR A 20 5.970 -8.991 -3.617 1.00 0.00 O ATOM 298 CG2 THR A 20 3.661 -8.477 -4.121 1.00 0.00 C ATOM 0 H THR A 20 6.632 -6.491 -3.157 1.00 0.00 H new ATOM 0 HA THR A 20 3.913 -6.833 -2.087 1.00 0.00 H new ATOM 0 HB THR A 20 4.392 -9.346 -2.319 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.854 -9.840 -4.093 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.560 -9.433 -4.634 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.707 -8.204 -3.671 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.957 -7.711 -4.837 1.00 0.00 H new ATOM 306 N CYS A 21 4.844 -7.659 0.104 1.00 0.00 N ATOM 307 CA CYS A 21 5.417 -7.918 1.417 1.00 0.00 C ATOM 308 C CYS A 21 5.463 -9.416 1.684 1.00 0.00 C ATOM 309 O CYS A 21 6.411 -9.928 2.273 1.00 0.00 O ATOM 310 CB CYS A 21 4.602 -7.221 2.506 1.00 0.00 C ATOM 311 SG CYS A 21 4.066 -5.539 2.063 1.00 0.00 S ATOM 0 H CYS A 21 3.826 -7.592 0.091 1.00 0.00 H new ATOM 0 HA CYS A 21 6.432 -7.522 1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.723 -7.825 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.198 -7.174 3.418 1.00 0.00 H new ATOM 316 N GLY A 22 4.426 -10.112 1.238 1.00 0.00 N ATOM 317 CA GLY A 22 4.354 -11.542 1.428 1.00 0.00 C ATOM 318 C GLY A 22 3.035 -12.101 0.947 1.00 0.00 C ATOM 319 O GLY A 22 2.404 -11.529 0.055 1.00 0.00 O ATOM 0 H GLY A 22 3.630 -9.706 0.745 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.171 -12.023 0.890 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.486 -11.776 2.484 1.00 0.00 H new ATOM 323 N ILE A 23 2.609 -13.205 1.542 1.00 0.00 N ATOM 324 CA ILE A 23 1.352 -13.833 1.166 1.00 0.00 C ATOM 325 C ILE A 23 0.170 -12.905 1.426 1.00 0.00 C ATOM 326 O ILE A 23 -0.129 -12.562 2.567 1.00 0.00 O ATOM 327 CB ILE A 23 1.134 -15.175 1.900 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.376 -15.021 3.408 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.044 -16.246 1.316 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.072 -16.273 4.205 1.00 0.00 C ATOM 0 H ILE A 23 3.115 -13.684 2.287 1.00 0.00 H new ATOM 0 HA ILE A 23 1.413 -14.036 0.097 1.00 0.00 H new ATOM 0 HB ILE A 23 0.098 -15.481 1.757 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.416 -14.740 3.573 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.761 -14.203 3.784 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.882 -17.187 1.841 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.819 -16.377 0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.084 -15.941 1.430 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.267 -16.088 5.261 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.025 -16.544 4.071 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.706 -17.089 3.857 1.00 0.00 H new ATOM 342 N ARG A 24 -0.489 -12.508 0.340 1.00 0.00 N ATOM 343 CA ARG A 24 -1.648 -11.618 0.388 1.00 0.00 C ATOM 344 C ARG A 24 -1.269 -10.223 0.909 1.00 0.00 C ATOM 345 O ARG A 24 -2.121 -9.475 1.389 1.00 0.00 O ATOM 346 CB ARG A 24 -2.758 -12.241 1.252 1.00 0.00 C ATOM 347 CG ARG A 24 -4.124 -11.593 1.081 1.00 0.00 C ATOM 348 CD ARG A 24 -5.154 -12.213 2.011 1.00 0.00 C ATOM 349 NE ARG A 24 -5.360 -13.638 1.738 1.00 0.00 N ATOM 350 CZ ARG A 24 -6.187 -14.420 2.434 1.00 0.00 C ATOM 351 NH1 ARG A 24 -6.877 -13.920 3.455 1.00 0.00 N ATOM 352 NH2 ARG A 24 -6.321 -15.704 2.111 1.00 0.00 N ATOM 0 H ARG A 24 -0.233 -12.796 -0.604 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.020 -11.494 -0.629 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.839 -13.301 1.010 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.466 -12.175 2.300 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.049 -10.524 1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.453 -11.702 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.831 -12.086 3.044 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.101 -11.684 1.906 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.839 -14.058 0.968 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.774 -12.937 3.707 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.509 -14.519 3.986 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.791 -16.092 1.330 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.954 -16.301 2.644 1.00 0.00 H new ATOM 366 N PHE A 25 0.005 -9.859 0.789 1.00 0.00 N ATOM 367 CA PHE A 25 0.459 -8.543 1.230 1.00 0.00 C ATOM 368 C PHE A 25 1.240 -7.851 0.124 1.00 0.00 C ATOM 369 O PHE A 25 2.108 -8.455 -0.512 1.00 0.00 O ATOM 370 CB PHE A 25 1.334 -8.618 2.480 1.00 0.00 C ATOM 371 CG PHE A 25 0.586 -8.809 3.775 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.246 -9.898 3.972 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.731 -7.892 4.805 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.921 -10.070 5.165 1.00 0.00 C ATOM 375 CE2 PHE A 25 0.061 -8.058 6.001 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.767 -9.149 6.182 1.00 0.00 C ATOM 0 H PHE A 25 0.736 -10.451 0.394 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.436 -7.971 1.474 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.040 -9.440 2.362 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.921 -7.702 2.549 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.369 -10.624 3.182 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.376 -7.037 4.670 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.568 -10.924 5.302 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.184 -7.336 6.794 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.292 -9.281 7.116 1.00 0.00 H new ATOM 386 N LEU A 26 0.937 -6.584 -0.089 1.00 0.00 N ATOM 387 CA LEU A 26 1.603 -5.794 -1.121 1.00 0.00 C ATOM 388 C LEU A 26 2.024 -4.438 -0.581 1.00 0.00 C ATOM 389 O LEU A 26 1.308 -3.826 0.195 1.00 0.00 O ATOM 390 CB LEU A 26 0.690 -5.584 -2.338 1.00 0.00 C ATOM 391 CG LEU A 26 0.537 -6.783 -3.278 1.00 0.00 C ATOM 392 CD1 LEU A 26 -0.478 -7.781 -2.739 1.00 0.00 C ATOM 393 CD2 LEU A 26 0.140 -6.315 -4.669 1.00 0.00 C ATOM 0 H LEU A 26 0.230 -6.073 0.440 1.00 0.00 H new ATOM 0 HA LEU A 26 2.487 -6.352 -1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.300 -5.300 -1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.074 -4.742 -2.914 1.00 0.00 H new ATOM 0 HG LEU A 26 1.500 -7.289 -3.340 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.564 -8.621 -3.429 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.150 -8.144 -1.765 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.448 -7.294 -2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.035 -7.178 -5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.809 -5.781 -4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.909 -5.650 -5.063 1.00 0.00 H new ATOM 405 N TYR A 27 3.177 -3.964 -1.014 1.00 0.00 N ATOM 406 CA TYR A 27 3.670 -2.664 -0.587 1.00 0.00 C ATOM 407 C TYR A 27 2.991 -1.589 -1.430 1.00 0.00 C ATOM 408 O TYR A 27 2.950 -1.704 -2.657 1.00 0.00 O ATOM 409 CB TYR A 27 5.192 -2.603 -0.738 1.00 0.00 C ATOM 410 CG TYR A 27 5.852 -1.514 0.077 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.368 -1.161 1.332 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.970 -0.848 -0.403 1.00 0.00 C ATOM 413 CE1 TYR A 27 5.979 -0.174 2.080 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.585 0.141 0.338 1.00 0.00 C ATOM 415 CZ TYR A 27 7.088 0.474 1.578 1.00 0.00 C ATOM 416 OH TYR A 27 7.700 1.460 2.316 1.00 0.00 O ATOM 0 H TYR A 27 3.791 -4.458 -1.661 1.00 0.00 H new ATOM 0 HA TYR A 27 3.436 -2.498 0.465 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.614 -3.565 -0.447 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.436 -2.453 -1.790 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.500 -1.667 1.728 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.366 -1.108 -1.374 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.590 0.089 3.053 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.453 0.652 -0.053 1.00 0.00 H new ATOM 0 HH TYR A 27 8.467 1.813 1.818 1.00 0.00 H new ATOM 426 N CYS A 28 2.425 -0.572 -0.791 1.00 0.00 N ATOM 427 CA CYS A 28 1.715 0.466 -1.520 1.00 0.00 C ATOM 428 C CYS A 28 2.186 1.856 -1.118 1.00 0.00 C ATOM 429 O CYS A 28 2.545 2.096 0.037 1.00 0.00 O ATOM 430 CB CYS A 28 0.211 0.339 -1.256 1.00 0.00 C ATOM 431 SG CYS A 28 -0.419 -1.373 -1.318 1.00 0.00 S ATOM 0 H CYS A 28 2.444 -0.446 0.221 1.00 0.00 H new ATOM 0 HA CYS A 28 1.923 0.334 -2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.011 0.760 -0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.327 0.939 -1.990 1.00 0.00 H new ATOM 436 N CYS A 29 2.167 2.773 -2.076 1.00 0.00 N ATOM 437 CA CYS A 29 2.565 4.150 -1.833 1.00 0.00 C ATOM 438 C CYS A 29 1.552 5.090 -2.479 1.00 0.00 C ATOM 439 O CYS A 29 1.349 5.056 -3.696 1.00 0.00 O ATOM 440 CB CYS A 29 3.966 4.421 -2.385 1.00 0.00 C ATOM 441 SG CYS A 29 5.297 3.452 -1.593 1.00 0.00 S ATOM 0 H CYS A 29 1.877 2.584 -3.036 1.00 0.00 H new ATOM 0 HA CYS A 29 2.590 4.324 -0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.968 4.210 -3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.189 5.482 -2.269 1.00 0.00 H new ATOM 446 N PRO A 30 0.878 5.918 -1.666 1.00 0.00 N ATOM 447 CA PRO A 30 -0.146 6.855 -2.143 1.00 0.00 C ATOM 448 C PRO A 30 0.411 7.981 -3.006 1.00 0.00 C ATOM 449 O PRO A 30 1.613 8.060 -3.270 1.00 0.00 O ATOM 450 CB PRO A 30 -0.750 7.428 -0.852 1.00 0.00 C ATOM 451 CG PRO A 30 -0.291 6.523 0.239 1.00 0.00 C ATOM 452 CD PRO A 30 1.032 5.981 -0.208 1.00 0.00 C ATOM 0 HA PRO A 30 -0.865 6.347 -2.786 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.413 8.450 -0.681 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.838 7.456 -0.907 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.194 7.064 1.180 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.007 5.718 0.406 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.856 6.632 0.085 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.233 4.999 0.221 1.00 0.00 H new ATOM 460 N ARG A 31 -0.490 8.857 -3.439 1.00 0.00 N ATOM 461 CA ARG A 31 -0.137 10.002 -4.272 1.00 0.00 C ATOM 462 C ARG A 31 0.503 11.108 -3.425 1.00 0.00 C ATOM 463 O ARG A 31 0.058 12.256 -3.419 1.00 0.00 O ATOM 464 CB ARG A 31 -1.385 10.514 -5.011 1.00 0.00 C ATOM 465 CG ARG A 31 -1.127 11.642 -6.012 1.00 0.00 C ATOM 466 CD ARG A 31 -0.122 11.253 -7.094 1.00 0.00 C ATOM 467 NE ARG A 31 1.269 11.294 -6.620 1.00 0.00 N ATOM 468 CZ ARG A 31 1.907 12.408 -6.236 1.00 0.00 C ATOM 469 NH1 ARG A 31 1.302 13.591 -6.310 1.00 0.00 N ATOM 470 NH2 ARG A 31 3.156 12.336 -5.785 1.00 0.00 N ATOM 0 H ARG A 31 -1.485 8.794 -3.223 1.00 0.00 H new ATOM 0 HA ARG A 31 0.598 9.690 -5.015 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.844 9.678 -5.539 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.108 10.862 -4.273 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.068 11.927 -6.482 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.759 12.518 -5.478 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.350 10.249 -7.451 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.231 11.926 -7.944 1.00 0.00 H new ATOM 0 HE ARG A 31 1.784 10.414 -6.581 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.346 13.654 -6.661 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.794 14.435 -6.016 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.628 11.433 -5.732 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.642 13.184 -5.493 1.00 0.00 H new ATOM 484 N ARG A 32 1.555 10.737 -2.715 1.00 0.00 N ATOM 485 CA ARG A 32 2.300 11.647 -1.861 1.00 0.00 C ATOM 486 C ARG A 32 3.551 10.935 -1.381 1.00 0.00 C ATOM 487 O ARG A 32 4.551 11.609 -1.075 1.00 0.00 O ATOM 488 CB ARG A 32 1.458 12.109 -0.664 1.00 0.00 C ATOM 489 CG ARG A 32 0.990 10.979 0.239 1.00 0.00 C ATOM 490 CD ARG A 32 0.217 11.511 1.437 1.00 0.00 C ATOM 491 NE ARG A 32 -0.978 12.266 1.042 1.00 0.00 N ATOM 492 CZ ARG A 32 -2.081 11.719 0.521 1.00 0.00 C ATOM 493 NH1 ARG A 32 -2.170 10.400 0.371 1.00 0.00 N ATOM 494 NH2 ARG A 32 -3.099 12.495 0.161 1.00 0.00 N ATOM 495 OXT ARG A 32 3.531 9.686 -1.348 1.00 0.00 O ATOM 0 H ARG A 32 1.920 9.785 -2.715 1.00 0.00 H new ATOM 0 HA ARG A 32 2.565 12.537 -2.431 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.043 12.814 -0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.586 12.649 -1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.359 10.295 -0.329 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.851 10.407 0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.078 10.678 2.075 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.869 12.152 2.031 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.966 13.277 1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.394 9.801 0.654 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.014 9.988 -0.027 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.038 13.506 0.283 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.941 12.079 -0.237 1.00 0.00 H new TER 509 ARG A 32