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 9 THR OG1 : rot 180:sc= 0.03 USER MOD Set 1.2: A 12 ASN : amide:sc= 0 X(o=0.03,f=0.5) USER MOD Single : A 1 ASP N :NH3+ -119:sc= 0.038 (180deg=-0.00612) USER MOD Single : A 3 THR OG1 : rot -57:sc= 0.21 USER MOD Single : A 16 THR OG1 : rot 40:sc= 0.0514 USER MOD Single : A 20 HIS : no HE2:sc= -1.13 K(o=-0.97,f=-6.5!) USER MOD Single : A 27 SER OG : rot -41:sc= 0.797 USER MOD Single : A 29 LYS NZ :NH3+ -166:sc= 1.16 (180deg=0.909) USER MOD Single : A 32 SER OG : rot -48:sc= 0.455 USER MOD Single : A 33 ASN : amide:sc= 0.358 X(o=0.36,f=0) USER MOD Single : A 34 SER OG : rot -0:sc= 0.946 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -19.309 0.505 7.773 1.00 0.00 N ATOM 2 CA ASP A 1 -18.301 -0.212 6.962 1.00 0.00 C ATOM 3 C ASP A 1 -18.763 -1.632 6.678 1.00 0.00 C ATOM 4 O ASP A 1 -19.497 -2.229 7.470 1.00 0.00 O ATOM 5 CB ASP A 1 -16.949 -0.244 7.678 1.00 0.00 C ATOM 6 CG ASP A 1 -16.340 1.133 7.842 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.629 1.585 6.924 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.561 1.766 8.895 1.00 0.00 O ATOM 0 H1 ASP A 1 -19.657 1.330 7.244 1.00 0.00 H new ATOM 0 H2 ASP A 1 -20.104 -0.132 7.982 1.00 0.00 H new ATOM 0 H3 ASP A 1 -18.876 0.822 8.664 1.00 0.00 H new ATOM 0 HA ASP A 1 -18.185 0.323 6.019 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -17.074 -0.701 8.660 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.261 -0.876 7.117 1.00 0.00 H new ATOM 15 N GLU A 2 -18.338 -2.165 5.542 1.00 0.00 N ATOM 16 CA GLU A 2 -18.699 -3.514 5.136 1.00 0.00 C ATOM 17 C GLU A 2 -17.687 -4.037 4.125 1.00 0.00 C ATOM 18 O GLU A 2 -17.037 -5.058 4.343 1.00 0.00 O ATOM 19 CB GLU A 2 -20.105 -3.523 4.532 1.00 0.00 C ATOM 20 CG GLU A 2 -20.573 -4.894 4.075 1.00 0.00 C ATOM 21 CD GLU A 2 -21.953 -4.858 3.458 1.00 0.00 C ATOM 22 OE1 GLU A 2 -22.074 -4.452 2.285 1.00 0.00 O ATOM 23 OE2 GLU A 2 -22.924 -5.231 4.147 1.00 0.00 O ATOM 0 H GLU A 2 -17.736 -1.677 4.879 1.00 0.00 H new ATOM 0 HA GLU A 2 -18.692 -4.164 6.011 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -20.809 -3.138 5.270 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -20.129 -2.841 3.682 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -19.864 -5.293 3.349 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -20.576 -5.576 4.926 1.00 0.00 H new ATOM 30 N THR A 3 -17.544 -3.312 3.029 1.00 0.00 N ATOM 31 CA THR A 3 -16.606 -3.682 1.984 1.00 0.00 C ATOM 32 C THR A 3 -16.215 -2.451 1.157 1.00 0.00 C ATOM 33 O THR A 3 -16.617 -2.302 0.001 1.00 0.00 O ATOM 34 CB THR A 3 -17.186 -4.800 1.076 1.00 0.00 C ATOM 35 OG1 THR A 3 -16.325 -5.028 -0.047 1.00 0.00 O ATOM 36 CG2 THR A 3 -18.592 -4.460 0.591 1.00 0.00 C ATOM 0 H THR A 3 -18.069 -2.458 2.839 1.00 0.00 H new ATOM 0 HA THR A 3 -15.708 -4.078 2.459 1.00 0.00 H new ATOM 0 HB THR A 3 -17.247 -5.709 1.675 1.00 0.00 H new ATOM 0 HG1 THR A 3 -16.212 -4.193 -0.547 1.00 0.00 H new ATOM 0 HG21 THR A 3 -18.964 -5.266 -0.041 1.00 0.00 H new ATOM 0 HG22 THR A 3 -19.253 -4.338 1.449 1.00 0.00 H new ATOM 0 HG23 THR A 3 -18.565 -3.533 0.018 1.00 0.00 H new ATOM 44 N PRO A 4 -15.425 -1.536 1.747 1.00 0.00 N ATOM 45 CA PRO A 4 -15.003 -0.315 1.067 1.00 0.00 C ATOM 46 C PRO A 4 -14.034 -0.609 -0.072 1.00 0.00 C ATOM 47 O PRO A 4 -12.860 -0.888 0.158 1.00 0.00 O ATOM 48 CB PRO A 4 -14.299 0.505 2.161 1.00 0.00 C ATOM 49 CG PRO A 4 -14.612 -0.182 3.448 1.00 0.00 C ATOM 50 CD PRO A 4 -14.871 -1.620 3.106 1.00 0.00 C ATOM 0 HA PRO A 4 -15.848 0.206 0.616 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -13.223 0.543 1.990 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -14.657 1.534 2.170 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -13.782 -0.092 4.148 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -15.483 0.267 3.927 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.957 -2.214 3.134 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -15.573 -2.081 3.801 1.00 0.00 H new ATOM 58 N ASP A 5 -14.529 -0.563 -1.299 1.00 0.00 N ATOM 59 CA ASP A 5 -13.677 -0.770 -2.468 1.00 0.00 C ATOM 60 C ASP A 5 -12.999 0.534 -2.873 1.00 0.00 C ATOM 61 O ASP A 5 -12.259 0.585 -3.854 1.00 0.00 O ATOM 62 CB ASP A 5 -14.488 -1.322 -3.645 1.00 0.00 C ATOM 63 CG ASP A 5 -15.567 -0.365 -4.109 1.00 0.00 C ATOM 64 OD1 ASP A 5 -16.538 -0.153 -3.352 1.00 0.00 O ATOM 65 OD2 ASP A 5 -15.460 0.165 -5.235 1.00 0.00 O ATOM 0 H ASP A 5 -15.510 -0.385 -1.515 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.912 -1.499 -2.200 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.816 -1.536 -4.476 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -14.946 -2.267 -3.354 1.00 0.00 H new ATOM 70 N GLU A 6 -13.242 1.580 -2.091 1.00 0.00 N ATOM 71 CA GLU A 6 -12.688 2.897 -2.364 1.00 0.00 C ATOM 72 C GLU A 6 -11.227 2.979 -1.928 1.00 0.00 C ATOM 73 O GLU A 6 -10.501 3.890 -2.327 1.00 0.00 O ATOM 74 CB GLU A 6 -13.517 3.967 -1.654 1.00 0.00 C ATOM 75 CG GLU A 6 -13.605 3.778 -0.148 1.00 0.00 C ATOM 76 CD GLU A 6 -14.515 4.792 0.507 1.00 0.00 C ATOM 77 OE1 GLU A 6 -14.109 5.964 0.644 1.00 0.00 O ATOM 78 OE2 GLU A 6 -15.647 4.425 0.882 1.00 0.00 O ATOM 0 H GLU A 6 -13.825 1.538 -1.255 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.727 3.071 -3.439 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -13.085 4.946 -1.863 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.525 3.968 -2.070 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.969 2.774 0.069 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -12.607 3.856 0.284 1.00 0.00 H new ATOM 85 N CYS A 7 -10.808 2.031 -1.103 1.00 0.00 N ATOM 86 CA CYS A 7 -9.419 1.948 -0.679 1.00 0.00 C ATOM 87 C CYS A 7 -8.690 0.921 -1.535 1.00 0.00 C ATOM 88 O CYS A 7 -9.315 0.038 -2.127 1.00 0.00 O ATOM 89 CB CYS A 7 -9.332 1.575 0.806 1.00 0.00 C ATOM 90 SG CYS A 7 -10.208 0.037 1.246 1.00 0.00 S ATOM 0 H CYS A 7 -11.412 1.307 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.945 2.921 -0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.282 1.473 1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.740 2.394 1.399 1.00 0.00 H new ATOM 95 N VAL A 8 -7.378 1.053 -1.625 1.00 0.00 N ATOM 96 CA VAL A 8 -6.576 0.143 -2.428 1.00 0.00 C ATOM 97 C VAL A 8 -6.185 -1.096 -1.621 1.00 0.00 C ATOM 98 O VAL A 8 -5.726 -1.001 -0.480 1.00 0.00 O ATOM 99 CB VAL A 8 -5.334 0.856 -3.022 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.542 1.587 -1.955 1.00 0.00 C ATOM 101 CG2 VAL A 8 -4.442 -0.126 -3.763 1.00 0.00 C ATOM 0 H VAL A 8 -6.844 1.782 -1.152 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.186 -0.189 -3.268 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.700 1.597 -3.733 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.680 2.074 -2.411 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.175 2.338 -1.483 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.201 0.875 -1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.579 0.401 -4.169 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.103 -0.901 -3.075 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.003 -0.584 -4.577 1.00 0.00 H new ATOM 111 N THR A 9 -6.401 -2.261 -2.225 1.00 0.00 N ATOM 112 CA THR A 9 -6.210 -3.540 -1.558 1.00 0.00 C ATOM 113 C THR A 9 -4.753 -4.001 -1.593 1.00 0.00 C ATOM 114 O THR A 9 -3.912 -3.406 -2.269 1.00 0.00 O ATOM 115 CB THR A 9 -7.112 -4.614 -2.189 1.00 0.00 C ATOM 116 OG1 THR A 9 -7.049 -4.527 -3.619 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.550 -4.442 -1.730 1.00 0.00 C ATOM 0 H THR A 9 -6.714 -2.342 -3.192 1.00 0.00 H new ATOM 0 HA THR A 9 -6.486 -3.398 -0.513 1.00 0.00 H new ATOM 0 HB THR A 9 -6.757 -5.594 -1.869 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.624 -5.215 -4.014 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.172 -5.211 -2.187 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.599 -4.533 -0.645 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.912 -3.458 -2.028 1.00 0.00 H new ATOM 125 N ARG A 10 -4.473 -5.071 -0.854 1.00 0.00 N ATOM 126 CA ARG A 10 -3.120 -5.565 -0.672 1.00 0.00 C ATOM 127 C ARG A 10 -2.548 -6.091 -1.985 1.00 0.00 C ATOM 128 O ARG A 10 -3.226 -6.802 -2.725 1.00 0.00 O ATOM 129 CB ARG A 10 -3.118 -6.672 0.386 1.00 0.00 C ATOM 130 CG ARG A 10 -1.838 -6.734 1.200 1.00 0.00 C ATOM 131 CD ARG A 10 -1.914 -7.773 2.311 1.00 0.00 C ATOM 132 NE ARG A 10 -0.881 -7.559 3.326 1.00 0.00 N ATOM 133 CZ ARG A 10 -0.231 -8.535 3.957 1.00 0.00 C ATOM 134 NH1 ARG A 10 -0.485 -9.806 3.672 1.00 0.00 N ATOM 135 NH2 ARG A 10 0.682 -8.230 4.870 1.00 0.00 N ATOM 0 H ARG A 10 -5.182 -5.618 -0.366 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.490 -4.741 -0.338 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.960 -6.519 1.061 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.273 -7.633 -0.105 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.002 -6.969 0.542 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.637 -5.754 1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.898 -7.733 2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.804 -8.770 1.885 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.643 -6.597 3.566 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.182 -10.041 2.965 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.017 -10.548 4.160 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.882 -7.253 5.085 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.184 -8.972 5.357 1.00 0.00 H new ATOM 149 N GLY A 11 -1.306 -5.727 -2.270 1.00 0.00 N ATOM 150 CA GLY A 11 -0.664 -6.171 -3.491 1.00 0.00 C ATOM 151 C GLY A 11 -0.837 -5.188 -4.634 1.00 0.00 C ATOM 152 O GLY A 11 -0.210 -5.332 -5.686 1.00 0.00 O ATOM 0 H GLY A 11 -0.730 -5.131 -1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.399 -6.321 -3.304 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.076 -7.137 -3.783 1.00 0.00 H new ATOM 156 N ASN A 12 -1.683 -4.187 -4.438 1.00 0.00 N ATOM 157 CA ASN A 12 -1.921 -3.189 -5.468 1.00 0.00 C ATOM 158 C ASN A 12 -1.025 -1.975 -5.277 1.00 0.00 C ATOM 159 O ASN A 12 -0.479 -1.750 -4.193 1.00 0.00 O ATOM 160 CB ASN A 12 -3.391 -2.769 -5.499 1.00 0.00 C ATOM 161 CG ASN A 12 -4.247 -3.705 -6.331 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.308 -3.577 -7.552 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.937 -4.631 -5.683 1.00 0.00 N ATOM 0 H ASN A 12 -2.214 -4.045 -3.579 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.675 -3.644 -6.427 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.778 -2.738 -4.480 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.468 -1.759 -5.900 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.545 -5.268 -6.198 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.861 -4.707 -4.669 1.00 0.00 H new ATOM 170 N PHE A 13 -0.881 -1.209 -6.349 1.00 0.00 N ATOM 171 CA PHE A 13 0.030 -0.075 -6.398 1.00 0.00 C ATOM 172 C PHE A 13 -0.500 1.112 -5.593 1.00 0.00 C ATOM 173 O PHE A 13 -1.677 1.461 -5.682 1.00 0.00 O ATOM 174 CB PHE A 13 0.239 0.332 -7.862 1.00 0.00 C ATOM 175 CG PHE A 13 1.331 1.337 -8.081 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.074 2.695 -7.991 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.614 0.922 -8.394 1.00 0.00 C ATOM 178 CE1 PHE A 13 2.079 3.618 -8.202 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.621 1.841 -8.609 1.00 0.00 C ATOM 180 CZ PHE A 13 3.353 3.193 -8.514 1.00 0.00 C ATOM 0 H PHE A 13 -1.397 -1.358 -7.216 1.00 0.00 H new ATOM 0 HA PHE A 13 0.978 -0.373 -5.951 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.463 -0.561 -8.445 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.695 0.740 -8.249 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.077 3.036 -7.753 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.830 -0.133 -8.471 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.867 4.674 -8.123 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.618 1.503 -8.851 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.139 3.914 -8.684 1.00 0.00 H new ATOM 190 N CYS A 14 0.383 1.724 -4.815 1.00 0.00 N ATOM 191 CA CYS A 14 0.061 2.945 -4.088 1.00 0.00 C ATOM 192 C CYS A 14 1.020 4.059 -4.502 1.00 0.00 C ATOM 193 O CYS A 14 2.201 3.812 -4.752 1.00 0.00 O ATOM 194 CB CYS A 14 0.131 2.729 -2.567 1.00 0.00 C ATOM 195 SG CYS A 14 -0.128 4.261 -1.597 1.00 0.00 S ATOM 0 H CYS A 14 1.336 1.391 -4.671 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.961 3.229 -4.338 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.620 1.994 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.104 2.308 -2.313 1.00 0.00 H new ATOM 200 N ALA A 15 0.498 5.277 -4.600 1.00 0.00 N ATOM 201 CA ALA A 15 1.312 6.441 -4.925 1.00 0.00 C ATOM 202 C ALA A 15 2.175 6.829 -3.725 1.00 0.00 C ATOM 203 O ALA A 15 1.961 6.307 -2.627 1.00 0.00 O ATOM 204 CB ALA A 15 0.419 7.598 -5.354 1.00 0.00 C ATOM 0 H ALA A 15 -0.491 5.483 -4.458 1.00 0.00 H new ATOM 0 HA ALA A 15 1.975 6.196 -5.755 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.036 8.464 -5.595 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.157 7.307 -6.233 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.262 7.853 -4.542 1.00 0.00 H new ATOM 210 N THR A 16 3.144 7.727 -3.930 1.00 0.00 N ATOM 211 CA THR A 16 4.055 8.149 -2.864 1.00 0.00 C ATOM 212 C THR A 16 3.309 8.382 -1.550 1.00 0.00 C ATOM 213 O THR A 16 2.363 9.167 -1.483 1.00 0.00 O ATOM 214 CB THR A 16 4.821 9.423 -3.253 1.00 0.00 C ATOM 215 OG1 THR A 16 3.913 10.415 -3.752 1.00 0.00 O ATOM 216 CG2 THR A 16 5.882 9.122 -4.300 1.00 0.00 C ATOM 0 H THR A 16 3.317 8.177 -4.829 1.00 0.00 H new ATOM 0 HA THR A 16 4.770 7.339 -2.722 1.00 0.00 H new ATOM 0 HB THR A 16 5.316 9.805 -2.360 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.092 10.405 -3.218 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.410 10.040 -4.558 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.591 8.396 -3.902 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.407 8.714 -5.192 1.00 0.00 H new ATOM 224 N PRO A 17 3.742 7.683 -0.495 1.00 0.00 N ATOM 225 CA PRO A 17 2.971 7.530 0.744 1.00 0.00 C ATOM 226 C PRO A 17 2.805 8.817 1.547 1.00 0.00 C ATOM 227 O PRO A 17 1.700 9.135 1.987 1.00 0.00 O ATOM 228 CB PRO A 17 3.784 6.503 1.544 1.00 0.00 C ATOM 229 CG PRO A 17 5.174 6.626 1.028 1.00 0.00 C ATOM 230 CD PRO A 17 5.043 6.993 -0.429 1.00 0.00 C ATOM 0 HA PRO A 17 1.947 7.229 0.524 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.740 6.711 2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.397 5.494 1.399 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.728 7.389 1.575 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.719 5.690 1.148 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.857 7.640 -0.755 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.062 6.110 -1.068 1.00 0.00 H new ATOM 238 N GLU A 18 3.887 9.570 1.706 1.00 0.00 N ATOM 239 CA GLU A 18 3.930 10.657 2.682 1.00 0.00 C ATOM 240 C GLU A 18 2.903 11.756 2.390 1.00 0.00 C ATOM 241 O GLU A 18 2.403 12.407 3.308 1.00 0.00 O ATOM 242 CB GLU A 18 5.336 11.259 2.746 1.00 0.00 C ATOM 243 CG GLU A 18 5.557 12.143 3.961 1.00 0.00 C ATOM 244 CD GLU A 18 5.320 11.398 5.258 1.00 0.00 C ATOM 245 OE1 GLU A 18 6.253 10.717 5.737 1.00 0.00 O ATOM 246 OE2 GLU A 18 4.201 11.472 5.799 1.00 0.00 O ATOM 0 H GLU A 18 4.748 9.449 1.172 1.00 0.00 H new ATOM 0 HA GLU A 18 3.671 10.223 3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.069 10.452 2.754 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.515 11.843 1.843 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.576 12.530 3.947 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.889 13.003 3.910 1.00 0.00 H new ATOM 253 N VAL A 19 2.573 11.954 1.122 1.00 0.00 N ATOM 254 CA VAL A 19 1.703 13.059 0.736 1.00 0.00 C ATOM 255 C VAL A 19 0.245 12.825 1.165 1.00 0.00 C ATOM 256 O VAL A 19 -0.509 13.778 1.343 1.00 0.00 O ATOM 257 CB VAL A 19 1.778 13.336 -0.790 1.00 0.00 C ATOM 258 CG1 VAL A 19 1.192 12.183 -1.591 1.00 0.00 C ATOM 259 CG2 VAL A 19 1.082 14.645 -1.141 1.00 0.00 C ATOM 0 H VAL A 19 2.890 11.371 0.348 1.00 0.00 H new ATOM 0 HA VAL A 19 2.068 13.940 1.265 1.00 0.00 H new ATOM 0 HB VAL A 19 2.831 13.427 -1.057 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.260 12.408 -2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.749 11.271 -1.377 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.147 12.043 -1.316 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.149 14.816 -2.215 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.034 14.590 -0.847 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.565 15.467 -0.612 1.00 0.00 H new ATOM 269 N HIS A 20 -0.152 11.570 1.361 1.00 0.00 N ATOM 270 CA HIS A 20 -1.550 11.280 1.711 1.00 0.00 C ATOM 271 C HIS A 20 -1.667 10.441 2.986 1.00 0.00 C ATOM 272 O HIS A 20 -2.628 10.584 3.743 1.00 0.00 O ATOM 273 CB HIS A 20 -2.258 10.568 0.545 1.00 0.00 C ATOM 274 CG HIS A 20 -1.548 9.337 0.050 1.00 0.00 C ATOM 275 ND1 HIS A 20 -1.865 8.062 0.463 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.522 9.197 -0.820 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.062 7.194 -0.128 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.241 7.858 -0.911 1.00 0.00 N ATOM 0 H HIS A 20 0.453 10.752 1.287 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.037 12.236 1.902 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.264 10.291 0.860 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.365 11.269 -0.283 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.605 7.824 1.123 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.017 9.993 -1.346 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.078 6.123 0.009 1.00 0.00 H new ATOM 287 N GLY A 21 -0.665 9.600 3.216 1.00 0.00 N ATOM 288 CA GLY A 21 -0.607 8.704 4.374 1.00 0.00 C ATOM 289 C GLY A 21 -1.723 7.659 4.452 1.00 0.00 C ATOM 290 O GLY A 21 -1.477 6.521 4.848 1.00 0.00 O ATOM 0 H GLY A 21 0.142 9.517 2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.352 8.186 4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.634 9.308 5.281 1.00 0.00 H new ATOM 294 N ASP A 22 -2.935 8.023 4.067 1.00 0.00 N ATOM 295 CA ASP A 22 -4.040 7.071 3.981 1.00 0.00 C ATOM 296 C ASP A 22 -4.303 6.697 2.532 1.00 0.00 C ATOM 297 O ASP A 22 -4.191 7.555 1.660 1.00 0.00 O ATOM 298 CB ASP A 22 -5.306 7.643 4.619 1.00 0.00 C ATOM 299 CG ASP A 22 -6.469 6.675 4.553 1.00 0.00 C ATOM 300 OD1 ASP A 22 -6.434 5.641 5.252 1.00 0.00 O ATOM 301 OD2 ASP A 22 -7.421 6.936 3.791 1.00 0.00 O ATOM 0 H ASP A 22 -3.184 8.977 3.806 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.758 6.173 4.531 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.104 7.895 5.660 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.578 8.570 4.114 1.00 0.00 H new ATOM 306 N TRP A 23 -4.656 5.435 2.283 1.00 0.00 N ATOM 307 CA TRP A 23 -5.017 4.972 0.938 1.00 0.00 C ATOM 308 C TRP A 23 -5.323 3.480 0.937 1.00 0.00 C ATOM 309 O TRP A 23 -6.335 3.043 0.385 1.00 0.00 O ATOM 310 CB TRP A 23 -3.900 5.262 -0.071 1.00 0.00 C ATOM 311 CG TRP A 23 -4.348 6.112 -1.224 1.00 0.00 C ATOM 312 CD1 TRP A 23 -5.207 7.172 -1.174 1.00 0.00 C ATOM 313 CD2 TRP A 23 -3.950 5.982 -2.593 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.371 7.705 -2.428 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.608 6.995 -3.317 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.103 5.110 -3.274 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.444 7.153 -4.689 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -2.939 5.270 -4.636 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.606 6.284 -5.331 1.00 0.00 C ATOM 0 H TRP A 23 -4.700 4.710 2.999 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.911 5.521 0.640 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.078 5.761 0.441 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.511 4.318 -0.454 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.687 7.538 -0.278 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.965 8.501 -2.660 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.584 4.323 -2.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.960 7.934 -5.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.284 4.600 -5.174 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.456 6.383 -6.396 1.00 0.00 H new ATOM 330 N CYS A 24 -4.442 2.702 1.546 1.00 0.00 N ATOM 331 CA CYS A 24 -4.595 1.257 1.568 1.00 0.00 C ATOM 332 C CYS A 24 -5.630 0.830 2.601 1.00 0.00 C ATOM 333 O CYS A 24 -5.747 1.435 3.668 1.00 0.00 O ATOM 334 CB CYS A 24 -3.264 0.585 1.881 1.00 0.00 C ATOM 335 SG CYS A 24 -1.865 1.138 0.859 1.00 0.00 S ATOM 0 H CYS A 24 -3.614 3.047 2.031 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.936 0.947 0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.022 0.763 2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.380 -0.492 1.759 1.00 0.00 H new ATOM 340 N CYS A 25 -6.372 -0.217 2.270 1.00 0.00 N ATOM 341 CA CYS A 25 -7.417 -0.738 3.145 1.00 0.00 C ATOM 342 C CYS A 25 -6.853 -1.261 4.464 1.00 0.00 C ATOM 343 O CYS A 25 -5.824 -1.938 4.488 1.00 0.00 O ATOM 344 CB CYS A 25 -8.168 -1.873 2.450 1.00 0.00 C ATOM 345 SG CYS A 25 -8.872 -1.433 0.827 1.00 0.00 S ATOM 0 H CYS A 25 -6.269 -0.728 1.393 1.00 0.00 H new ATOM 0 HA CYS A 25 -8.092 0.090 3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.488 -2.715 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.974 -2.211 3.102 1.00 0.00 H new ATOM 350 N GLY A 26 -7.542 -0.936 5.549 1.00 0.00 N ATOM 351 CA GLY A 26 -7.234 -1.502 6.849 1.00 0.00 C ATOM 352 C GLY A 26 -5.837 -1.185 7.351 1.00 0.00 C ATOM 353 O GLY A 26 -5.444 -0.020 7.444 1.00 0.00 O ATOM 0 H GLY A 26 -8.322 -0.279 5.551 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.960 -1.135 7.574 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.353 -2.584 6.799 1.00 0.00 H new ATOM 357 N SER A 27 -5.087 -2.236 7.667 1.00 0.00 N ATOM 358 CA SER A 27 -3.770 -2.096 8.274 1.00 0.00 C ATOM 359 C SER A 27 -2.671 -2.230 7.221 1.00 0.00 C ATOM 360 O SER A 27 -1.510 -2.497 7.541 1.00 0.00 O ATOM 361 CB SER A 27 -3.585 -3.145 9.382 1.00 0.00 C ATOM 362 OG SER A 27 -2.351 -2.974 10.065 1.00 0.00 O ATOM 0 H SER A 27 -5.373 -3.202 7.510 1.00 0.00 H new ATOM 0 HA SER A 27 -3.696 -1.102 8.716 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.408 -3.073 10.093 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.626 -4.144 8.948 1.00 0.00 H new ATOM 0 HG SER A 27 -1.644 -2.769 9.418 1.00 0.00 H new ATOM 368 N LEU A 28 -3.044 -2.051 5.963 1.00 0.00 N ATOM 369 CA LEU A 28 -2.084 -2.088 4.871 1.00 0.00 C ATOM 370 C LEU A 28 -1.251 -0.814 4.858 1.00 0.00 C ATOM 371 O LEU A 28 -1.740 0.266 5.195 1.00 0.00 O ATOM 372 CB LEU A 28 -2.798 -2.228 3.532 1.00 0.00 C ATOM 373 CG LEU A 28 -3.084 -3.649 3.033 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.533 -4.580 4.148 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.147 -3.594 1.950 1.00 0.00 C ATOM 0 H LEU A 28 -4.007 -1.878 5.673 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.434 -2.950 5.024 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.747 -1.696 3.599 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.200 -1.719 2.776 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.153 -4.053 2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.722 -5.573 3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.753 -4.642 4.906 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.447 -4.193 4.599 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.354 -4.602 1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.060 -3.159 2.358 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.791 -2.981 1.122 1.00 0.00 H new ATOM 387 N LYS A 29 0.000 -0.946 4.459 1.00 0.00 N ATOM 388 CA LYS A 29 0.916 0.184 4.412 1.00 0.00 C ATOM 389 C LYS A 29 1.319 0.480 2.975 1.00 0.00 C ATOM 390 O LYS A 29 1.590 -0.443 2.208 1.00 0.00 O ATOM 391 CB LYS A 29 2.168 -0.139 5.228 1.00 0.00 C ATOM 392 CG LYS A 29 1.872 -0.655 6.625 1.00 0.00 C ATOM 393 CD LYS A 29 3.138 -1.116 7.334 1.00 0.00 C ATOM 394 CE LYS A 29 3.804 -2.282 6.613 1.00 0.00 C ATOM 395 NZ LYS A 29 2.887 -3.442 6.439 1.00 0.00 N ATOM 0 H LYS A 29 0.410 -1.831 4.160 1.00 0.00 H new ATOM 0 HA LYS A 29 0.415 1.058 4.829 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.757 -0.884 4.693 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.782 0.758 5.305 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.393 0.131 7.209 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.166 -1.483 6.565 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.839 -0.284 7.402 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.895 -1.412 8.354 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.153 -1.949 5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.683 -2.598 7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.437 -4.281 6.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.391 -3.629 7.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.192 -3.227 5.696 1.00 0.00 H new ATOM 409 N CYS A 30 1.335 1.756 2.606 1.00 0.00 N ATOM 410 CA CYS A 30 1.898 2.166 1.325 1.00 0.00 C ATOM 411 C CYS A 30 3.417 2.136 1.400 1.00 0.00 C ATOM 412 O CYS A 30 4.042 3.052 1.940 1.00 0.00 O ATOM 413 CB CYS A 30 1.431 3.569 0.932 1.00 0.00 C ATOM 414 SG CYS A 30 -0.291 3.664 0.340 1.00 0.00 S ATOM 0 H CYS A 30 0.967 2.520 3.172 1.00 0.00 H new ATOM 0 HA CYS A 30 1.550 1.467 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.541 4.228 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.090 3.951 0.152 1.00 0.00 H new ATOM 419 N VAL A 31 4.003 1.073 0.888 1.00 0.00 N ATOM 420 CA VAL A 31 5.446 0.913 0.913 1.00 0.00 C ATOM 421 C VAL A 31 5.931 0.271 -0.380 1.00 0.00 C ATOM 422 O VAL A 31 5.341 -0.698 -0.860 1.00 0.00 O ATOM 423 CB VAL A 31 5.902 0.086 2.138 1.00 0.00 C ATOM 424 CG1 VAL A 31 5.244 -1.284 2.153 1.00 0.00 C ATOM 425 CG2 VAL A 31 7.419 -0.043 2.176 1.00 0.00 C ATOM 0 H VAL A 31 3.501 0.302 0.447 1.00 0.00 H new ATOM 0 HA VAL A 31 5.892 1.904 1.000 1.00 0.00 H new ATOM 0 HB VAL A 31 5.585 0.620 3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.584 -1.842 3.026 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.161 -1.167 2.197 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.514 -1.827 1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.713 -0.629 3.047 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.765 -0.541 1.270 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.867 0.949 2.238 1.00 0.00 H new ATOM 435 N SER A 32 6.984 0.846 -0.954 1.00 0.00 N ATOM 436 CA SER A 32 7.531 0.378 -2.221 1.00 0.00 C ATOM 437 C SER A 32 6.466 0.468 -3.311 1.00 0.00 C ATOM 438 O SER A 32 6.420 -0.354 -4.232 1.00 0.00 O ATOM 439 CB SER A 32 8.051 -1.055 -2.071 1.00 0.00 C ATOM 440 OG SER A 32 8.734 -1.494 -3.236 1.00 0.00 O ATOM 0 H SER A 32 7.479 1.644 -0.556 1.00 0.00 H new ATOM 0 HA SER A 32 8.369 1.012 -2.510 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.722 -1.110 -1.214 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.216 -1.725 -1.865 1.00 0.00 H new ATOM 0 HG SER A 32 8.195 -1.288 -4.028 1.00 0.00 H new ATOM 446 N ASN A 33 5.611 1.478 -3.178 1.00 0.00 N ATOM 447 CA ASN A 33 4.517 1.727 -4.109 1.00 0.00 C ATOM 448 C ASN A 33 3.522 0.575 -4.128 1.00 0.00 C ATOM 449 O ASN A 33 2.832 0.354 -5.121 1.00 0.00 O ATOM 450 CB ASN A 33 5.043 1.996 -5.521 1.00 0.00 C ATOM 451 CG ASN A 33 5.744 3.335 -5.638 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.974 3.410 -5.617 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.968 4.405 -5.732 1.00 0.00 N ATOM 0 H ASN A 33 5.659 2.152 -2.414 1.00 0.00 H new ATOM 0 HA ASN A 33 3.995 2.617 -3.758 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.734 1.202 -5.804 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.213 1.962 -6.226 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.385 5.334 -5.790 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.954 4.300 -5.746 1.00 0.00 H new ATOM 460 N SER A 34 3.444 -0.159 -3.030 1.00 0.00 N ATOM 461 CA SER A 34 2.506 -1.263 -2.923 1.00 0.00 C ATOM 462 C SER A 34 1.889 -1.320 -1.533 1.00 0.00 C ATOM 463 O SER A 34 2.548 -1.012 -0.540 1.00 0.00 O ATOM 464 CB SER A 34 3.211 -2.580 -3.245 1.00 0.00 C ATOM 465 OG SER A 34 4.394 -2.728 -2.477 1.00 0.00 O ATOM 0 H SER A 34 4.019 -0.010 -2.201 1.00 0.00 H new ATOM 0 HA SER A 34 1.703 -1.104 -3.643 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.538 -3.414 -3.046 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.456 -2.614 -4.306 1.00 0.00 H new ATOM 0 HG SER A 34 4.512 -1.943 -1.903 1.00 0.00 H new ATOM 471 N CYS A 35 0.624 -1.699 -1.473 1.00 0.00 N ATOM 472 CA CYS A 35 -0.063 -1.861 -0.203 1.00 0.00 C ATOM 473 C CYS A 35 0.167 -3.254 0.356 1.00 0.00 C ATOM 474 O CYS A 35 -0.048 -4.251 -0.335 1.00 0.00 O ATOM 475 CB CYS A 35 -1.560 -1.626 -0.369 1.00 0.00 C ATOM 476 SG CYS A 35 -1.998 0.066 -0.860 1.00 0.00 S ATOM 0 H CYS A 35 0.050 -1.901 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 35 0.341 -1.125 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.945 -2.320 -1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.060 -1.860 0.571 1.00 0.00 H new ATOM 481 N ARG A 36 0.601 -3.317 1.604 1.00 0.00 N ATOM 482 CA ARG A 36 0.817 -4.583 2.279 1.00 0.00 C ATOM 483 C ARG A 36 0.688 -4.401 3.784 1.00 0.00 C ATOM 484 O ARG A 36 -0.021 -5.207 4.418 1.00 0.00 O ATOM 485 CB ARG A 36 2.178 -5.187 1.902 1.00 0.00 C ATOM 486 CG ARG A 36 3.383 -4.399 2.388 1.00 0.00 C ATOM 487 CD ARG A 36 4.672 -4.922 1.767 1.00 0.00 C ATOM 488 NE ARG A 36 4.800 -6.375 1.875 1.00 0.00 N ATOM 489 CZ ARG A 36 5.941 -7.037 1.689 1.00 0.00 C ATOM 490 NH1 ARG A 36 7.070 -6.374 1.456 1.00 0.00 N ATOM 491 NH2 ARG A 36 5.953 -8.363 1.750 1.00 0.00 N ATOM 492 OXT ARG A 36 1.244 -3.416 4.317 1.00 0.00 O ATOM 0 H ARG A 36 0.812 -2.497 2.173 1.00 0.00 H new ATOM 0 HA ARG A 36 0.051 -5.286 1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.236 -6.198 2.306 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.233 -5.274 0.817 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.257 -3.346 2.137 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.448 -4.462 3.474 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.707 -4.635 0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.524 -4.449 2.255 1.00 0.00 H new ATOM 0 HE ARG A 36 3.965 -6.914 2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.065 -5.355 1.419 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.941 -6.885 1.314 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.090 -8.873 1.939 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.825 -8.872 1.608 1.00 0.00 H new TER 506 ARG A 36