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= 0.0186 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= -0.998 F(o=-1.6!,f=-0.98) USER MOD Single : A 1 ASP N :NH3+ 147:sc= 0.0762 (180deg=0.00125) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 45:sc=0.000411 USER MOD Single : A 20 HIS : +bothHN:sc= -1.49! C(o=-1.5!,f=-8.2!) USER MOD Single : A 27 SER OG : rot 180:sc= 0.0689 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -45:sc= 0.845 USER MOD Single : A 33 ASN : amide:sc= 0.0862 X(o=0.086,f=-0.05) USER MOD Single : A 34 SER OG : rot 1:sc= 0.874 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.454 1.518 8.591 1.00 0.00 N ATOM 2 CA ASP A 1 -13.193 0.066 8.453 1.00 0.00 C ATOM 3 C ASP A 1 -14.464 -0.732 8.685 1.00 0.00 C ATOM 4 O ASP A 1 -14.589 -1.454 9.674 1.00 0.00 O ATOM 5 CB ASP A 1 -12.110 -0.382 9.436 1.00 0.00 C ATOM 6 CG ASP A 1 -10.752 0.184 9.091 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.512 1.376 9.372 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.922 -0.559 8.525 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.611 1.987 8.981 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.674 1.921 7.658 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.260 1.667 9.231 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.844 -0.119 7.437 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.386 -0.070 10.443 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.056 -1.471 9.443 1.00 0.00 H new ATOM 15 N GLU A 2 -15.406 -0.598 7.767 1.00 0.00 N ATOM 16 CA GLU A 2 -16.672 -1.308 7.852 1.00 0.00 C ATOM 17 C GLU A 2 -17.149 -1.669 6.453 1.00 0.00 C ATOM 18 O GLU A 2 -17.535 -2.806 6.185 1.00 0.00 O ATOM 19 CB GLU A 2 -17.716 -0.447 8.569 1.00 0.00 C ATOM 20 CG GLU A 2 -19.068 -1.122 8.718 1.00 0.00 C ATOM 21 CD GLU A 2 -20.066 -0.260 9.458 1.00 0.00 C ATOM 22 OE1 GLU A 2 -20.677 0.625 8.823 1.00 0.00 O ATOM 23 OE2 GLU A 2 -20.249 -0.464 10.675 1.00 0.00 O ATOM 0 H GLU A 2 -15.317 0.002 6.947 1.00 0.00 H new ATOM 0 HA GLU A 2 -16.532 -2.224 8.426 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -17.340 -0.185 9.558 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -17.844 0.485 8.019 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -19.462 -1.362 7.730 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -18.943 -2.066 9.249 1.00 0.00 H new ATOM 30 N THR A 3 -17.107 -0.693 5.565 1.00 0.00 N ATOM 31 CA THR A 3 -17.476 -0.900 4.179 1.00 0.00 C ATOM 32 C THR A 3 -16.260 -0.679 3.284 1.00 0.00 C ATOM 33 O THR A 3 -15.350 0.061 3.656 1.00 0.00 O ATOM 34 CB THR A 3 -18.615 0.060 3.772 1.00 0.00 C ATOM 35 OG1 THR A 3 -18.322 1.388 4.230 1.00 0.00 O ATOM 36 CG2 THR A 3 -19.949 -0.393 4.347 1.00 0.00 C ATOM 0 H THR A 3 -16.818 0.260 5.784 1.00 0.00 H new ATOM 0 HA THR A 3 -17.830 -1.924 4.059 1.00 0.00 H new ATOM 0 HB THR A 3 -18.689 0.053 2.685 1.00 0.00 H new ATOM 0 HG1 THR A 3 -19.047 1.992 3.967 1.00 0.00 H new ATOM 0 HG21 THR A 3 -20.731 0.303 4.043 1.00 0.00 H new ATOM 0 HG22 THR A 3 -20.186 -1.390 3.975 1.00 0.00 H new ATOM 0 HG23 THR A 3 -19.887 -0.417 5.435 1.00 0.00 H new ATOM 44 N PRO A 4 -16.208 -1.335 2.109 1.00 0.00 N ATOM 45 CA PRO A 4 -15.081 -1.192 1.181 1.00 0.00 C ATOM 46 C PRO A 4 -14.979 0.226 0.626 1.00 0.00 C ATOM 47 O PRO A 4 -15.658 0.575 -0.343 1.00 0.00 O ATOM 48 CB PRO A 4 -15.402 -2.191 0.063 1.00 0.00 C ATOM 49 CG PRO A 4 -16.876 -2.391 0.137 1.00 0.00 C ATOM 50 CD PRO A 4 -17.235 -2.259 1.590 1.00 0.00 C ATOM 0 HA PRO A 4 -14.123 -1.381 1.665 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.105 -1.802 -0.911 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -14.868 -3.130 0.208 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -17.402 -1.650 -0.465 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -17.157 -3.371 -0.248 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -18.240 -1.859 1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -17.206 -3.221 2.101 1.00 0.00 H new ATOM 58 N ASP A 5 -14.138 1.042 1.253 1.00 0.00 N ATOM 59 CA ASP A 5 -13.978 2.441 0.863 1.00 0.00 C ATOM 60 C ASP A 5 -13.190 2.558 -0.436 1.00 0.00 C ATOM 61 O ASP A 5 -13.087 1.600 -1.206 1.00 0.00 O ATOM 62 CB ASP A 5 -13.247 3.233 1.959 1.00 0.00 C ATOM 63 CG ASP A 5 -13.915 3.134 3.312 1.00 0.00 C ATOM 64 OD1 ASP A 5 -14.995 3.733 3.490 1.00 0.00 O ATOM 65 OD2 ASP A 5 -13.362 2.458 4.207 1.00 0.00 O ATOM 0 H ASP A 5 -13.553 0.757 2.038 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.976 2.854 0.719 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.223 2.869 2.039 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.191 4.281 1.665 1.00 0.00 H new ATOM 70 N GLU A 6 -12.622 3.734 -0.673 1.00 0.00 N ATOM 71 CA GLU A 6 -11.728 3.934 -1.805 1.00 0.00 C ATOM 72 C GLU A 6 -10.382 3.267 -1.523 1.00 0.00 C ATOM 73 O GLU A 6 -9.486 3.253 -2.365 1.00 0.00 O ATOM 74 CB GLU A 6 -11.538 5.428 -2.082 1.00 0.00 C ATOM 75 CG GLU A 6 -11.055 6.220 -0.877 1.00 0.00 C ATOM 76 CD GLU A 6 -10.702 7.652 -1.223 1.00 0.00 C ATOM 77 OE1 GLU A 6 -9.562 7.894 -1.671 1.00 0.00 O ATOM 78 OE2 GLU A 6 -11.560 8.546 -1.048 1.00 0.00 O ATOM 0 H GLU A 6 -12.765 4.563 -0.096 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.171 3.478 -2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -10.822 5.549 -2.895 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -12.484 5.847 -2.425 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -11.830 6.216 -0.110 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -10.181 5.728 -0.450 1.00 0.00 H new ATOM 85 N CYS A 7 -10.268 2.712 -0.323 1.00 0.00 N ATOM 86 CA CYS A 7 -9.068 2.014 0.106 1.00 0.00 C ATOM 87 C CYS A 7 -8.758 0.840 -0.820 1.00 0.00 C ATOM 88 O CYS A 7 -9.631 0.027 -1.131 1.00 0.00 O ATOM 89 CB CYS A 7 -9.246 1.515 1.542 1.00 0.00 C ATOM 90 SG CYS A 7 -10.700 0.435 1.780 1.00 0.00 S ATOM 0 H CYS A 7 -11.007 2.735 0.379 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.230 2.710 0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.350 0.971 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.333 2.375 2.206 1.00 0.00 H new ATOM 95 N VAL A 8 -7.521 0.767 -1.272 1.00 0.00 N ATOM 96 CA VAL A 8 -7.097 -0.293 -2.167 1.00 0.00 C ATOM 97 C VAL A 8 -6.659 -1.518 -1.361 1.00 0.00 C ATOM 98 O VAL A 8 -6.164 -1.392 -0.236 1.00 0.00 O ATOM 99 CB VAL A 8 -5.962 0.190 -3.099 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.615 0.172 -2.397 1.00 0.00 C ATOM 101 CG2 VAL A 8 -5.921 -0.630 -4.377 1.00 0.00 C ATOM 0 H VAL A 8 -6.787 1.434 -1.032 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.942 -0.575 -2.795 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.177 1.225 -3.367 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.842 0.518 -3.084 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.649 0.829 -1.528 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.386 -0.844 -2.075 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.114 -0.270 -5.015 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.749 -1.678 -4.132 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.871 -0.532 -4.903 1.00 0.00 H new ATOM 111 N THR A 9 -6.873 -2.693 -1.924 1.00 0.00 N ATOM 112 CA THR A 9 -6.551 -3.939 -1.247 1.00 0.00 C ATOM 113 C THR A 9 -5.073 -4.310 -1.393 1.00 0.00 C ATOM 114 O THR A 9 -4.330 -3.680 -2.151 1.00 0.00 O ATOM 115 CB THR A 9 -7.437 -5.074 -1.780 1.00 0.00 C ATOM 116 OG1 THR A 9 -7.453 -5.041 -3.214 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.854 -4.939 -1.248 1.00 0.00 C ATOM 0 H THR A 9 -7.271 -2.812 -2.855 1.00 0.00 H new ATOM 0 HA THR A 9 -6.746 -3.793 -0.185 1.00 0.00 H new ATOM 0 HB THR A 9 -7.027 -6.026 -1.442 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.018 -5.767 -3.552 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.467 -5.752 -1.636 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.840 -4.984 -0.159 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.273 -3.984 -1.567 1.00 0.00 H new ATOM 125 N ARG A 10 -4.660 -5.334 -0.649 1.00 0.00 N ATOM 126 CA ARG A 10 -3.269 -5.766 -0.601 1.00 0.00 C ATOM 127 C ARG A 10 -2.772 -6.218 -1.970 1.00 0.00 C ATOM 128 O ARG A 10 -3.483 -6.899 -2.708 1.00 0.00 O ATOM 129 CB ARG A 10 -3.118 -6.901 0.420 1.00 0.00 C ATOM 130 CG ARG A 10 -1.687 -7.384 0.589 1.00 0.00 C ATOM 131 CD ARG A 10 -1.572 -8.435 1.684 1.00 0.00 C ATOM 132 NE ARG A 10 -2.257 -9.672 1.322 1.00 0.00 N ATOM 133 CZ ARG A 10 -2.459 -10.687 2.157 1.00 0.00 C ATOM 134 NH1 ARG A 10 -2.008 -10.627 3.404 1.00 0.00 N ATOM 135 NH2 ARG A 10 -3.099 -11.768 1.734 1.00 0.00 N ATOM 0 H ARG A 10 -5.284 -5.887 -0.062 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.659 -4.915 -0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.494 -6.562 1.385 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.741 -7.740 0.112 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.330 -7.800 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.043 -6.538 0.828 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.520 -8.645 1.877 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.994 -8.043 2.610 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.603 -9.764 0.367 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.504 -9.800 3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.165 -11.408 4.041 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.434 -11.819 0.772 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.256 -12.549 2.371 1.00 0.00 H new ATOM 149 N GLY A 11 -1.551 -5.816 -2.304 1.00 0.00 N ATOM 150 CA GLY A 11 -0.937 -6.241 -3.547 1.00 0.00 C ATOM 151 C GLY A 11 -0.982 -5.172 -4.617 1.00 0.00 C ATOM 152 O GLY A 11 -0.239 -5.237 -5.594 1.00 0.00 O ATOM 0 H GLY A 11 -0.973 -5.200 -1.732 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.100 -6.517 -3.359 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.444 -7.135 -3.911 1.00 0.00 H new ATOM 156 N ASN A 12 -1.846 -4.187 -4.435 1.00 0.00 N ATOM 157 CA ASN A 12 -2.020 -3.134 -5.422 1.00 0.00 C ATOM 158 C ASN A 12 -1.061 -1.972 -5.195 1.00 0.00 C ATOM 159 O ASN A 12 -0.487 -1.813 -4.113 1.00 0.00 O ATOM 160 CB ASN A 12 -3.463 -2.649 -5.412 1.00 0.00 C ATOM 161 CG ASN A 12 -4.387 -3.603 -6.148 1.00 0.00 C ATOM 162 OD1 ASN A 12 -5.596 -3.769 -5.644 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 -4.003 -4.204 -7.151 1.00 0.00 N flip ATOM 0 H ASN A 12 -2.439 -4.095 -3.611 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.787 -3.553 -6.401 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.801 -2.538 -4.382 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.518 -1.663 -5.873 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.061 -4.048 -7.510 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.627 -4.858 -7.624 1.00 0.00 H new ATOM 170 N PHE A 13 -0.900 -1.179 -6.246 1.00 0.00 N ATOM 171 CA PHE A 13 0.058 -0.080 -6.290 1.00 0.00 C ATOM 172 C PHE A 13 -0.423 1.131 -5.488 1.00 0.00 C ATOM 173 O PHE A 13 -1.609 1.457 -5.488 1.00 0.00 O ATOM 174 CB PHE A 13 0.280 0.313 -7.760 1.00 0.00 C ATOM 175 CG PHE A 13 1.269 1.422 -7.983 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.615 1.143 -8.130 1.00 0.00 C ATOM 177 CD2 PHE A 13 0.848 2.741 -8.059 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.526 2.158 -8.346 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.753 3.760 -8.276 1.00 0.00 C ATOM 180 CZ PHE A 13 3.094 3.467 -8.419 1.00 0.00 C ATOM 0 H PHE A 13 -1.439 -1.282 -7.106 1.00 0.00 H new ATOM 0 HA PHE A 13 0.992 -0.412 -5.836 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.616 -0.567 -8.308 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.677 0.610 -8.189 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.958 0.120 -8.075 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.201 2.974 -7.947 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.575 1.928 -8.458 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.413 4.783 -8.334 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.805 4.262 -8.588 1.00 0.00 H new ATOM 190 N CYS A 14 0.510 1.793 -4.817 1.00 0.00 N ATOM 191 CA CYS A 14 0.224 3.036 -4.113 1.00 0.00 C ATOM 192 C CYS A 14 1.288 4.077 -4.451 1.00 0.00 C ATOM 193 O CYS A 14 2.480 3.852 -4.234 1.00 0.00 O ATOM 194 CB CYS A 14 0.168 2.822 -2.594 1.00 0.00 C ATOM 195 SG CYS A 14 -0.139 4.361 -1.656 1.00 0.00 S ATOM 0 H CYS A 14 1.480 1.486 -4.745 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.754 3.391 -4.438 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.618 2.102 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.109 2.384 -2.261 1.00 0.00 H new ATOM 200 N ALA A 15 0.854 5.206 -5.005 1.00 0.00 N ATOM 201 CA ALA A 15 1.760 6.297 -5.351 1.00 0.00 C ATOM 202 C ALA A 15 2.346 6.928 -4.089 1.00 0.00 C ATOM 203 O ALA A 15 1.856 6.657 -2.990 1.00 0.00 O ATOM 204 CB ALA A 15 1.032 7.334 -6.194 1.00 0.00 C ATOM 0 H ALA A 15 -0.125 5.389 -5.225 1.00 0.00 H new ATOM 0 HA ALA A 15 2.586 5.896 -5.939 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.717 8.143 -6.447 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.668 6.868 -7.110 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.189 7.734 -5.631 1.00 0.00 H new ATOM 210 N THR A 16 3.367 7.777 -4.255 1.00 0.00 N ATOM 211 CA THR A 16 4.131 8.330 -3.133 1.00 0.00 C ATOM 212 C THR A 16 3.249 8.701 -1.939 1.00 0.00 C ATOM 213 O THR A 16 2.394 9.586 -2.021 1.00 0.00 O ATOM 214 CB THR A 16 4.933 9.561 -3.571 1.00 0.00 C ATOM 215 OG1 THR A 16 4.141 10.383 -4.439 1.00 0.00 O ATOM 216 CG2 THR A 16 6.220 9.154 -4.271 1.00 0.00 C ATOM 0 H THR A 16 3.685 8.099 -5.169 1.00 0.00 H new ATOM 0 HA THR A 16 4.810 7.540 -2.813 1.00 0.00 H new ATOM 0 HB THR A 16 5.195 10.130 -2.679 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.239 10.478 -4.067 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.769 10.047 -4.571 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.833 8.563 -3.591 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.982 8.561 -5.154 1.00 0.00 H new ATOM 224 N PRO A 17 3.458 8.011 -0.810 1.00 0.00 N ATOM 225 CA PRO A 17 2.591 8.119 0.361 1.00 0.00 C ATOM 226 C PRO A 17 2.650 9.489 1.023 1.00 0.00 C ATOM 227 O PRO A 17 1.650 9.953 1.557 1.00 0.00 O ATOM 228 CB PRO A 17 3.124 7.039 1.312 1.00 0.00 C ATOM 229 CG PRO A 17 4.536 6.821 0.895 1.00 0.00 C ATOM 230 CD PRO A 17 4.571 7.070 -0.592 1.00 0.00 C ATOM 0 HA PRO A 17 1.543 7.988 0.090 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.065 7.364 2.351 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.543 6.121 1.232 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.208 7.500 1.421 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.860 5.807 1.129 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.524 7.496 -0.905 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.433 6.148 -1.157 1.00 0.00 H new ATOM 238 N GLU A 18 3.802 10.147 0.927 1.00 0.00 N ATOM 239 CA GLU A 18 4.075 11.381 1.672 1.00 0.00 C ATOM 240 C GLU A 18 2.986 12.445 1.485 1.00 0.00 C ATOM 241 O GLU A 18 2.762 13.269 2.370 1.00 0.00 O ATOM 242 CB GLU A 18 5.427 11.955 1.240 1.00 0.00 C ATOM 243 CG GLU A 18 5.927 13.092 2.115 1.00 0.00 C ATOM 244 CD GLU A 18 6.267 12.637 3.516 1.00 0.00 C ATOM 245 OE1 GLU A 18 7.380 12.109 3.719 1.00 0.00 O ATOM 246 OE2 GLU A 18 5.431 12.813 4.427 1.00 0.00 O ATOM 0 H GLU A 18 4.574 9.844 0.333 1.00 0.00 H new ATOM 0 HA GLU A 18 4.090 11.117 2.730 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.167 11.155 1.244 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.347 12.310 0.212 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.810 13.538 1.657 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.166 13.871 2.164 1.00 0.00 H new ATOM 253 N VAL A 19 2.310 12.429 0.345 1.00 0.00 N ATOM 254 CA VAL A 19 1.336 13.473 0.043 1.00 0.00 C ATOM 255 C VAL A 19 -0.080 13.132 0.523 1.00 0.00 C ATOM 256 O VAL A 19 -0.888 14.032 0.745 1.00 0.00 O ATOM 257 CB VAL A 19 1.305 13.801 -1.466 1.00 0.00 C ATOM 258 CG1 VAL A 19 2.670 14.289 -1.933 1.00 0.00 C ATOM 259 CG2 VAL A 19 0.865 12.594 -2.280 1.00 0.00 C ATOM 0 H VAL A 19 2.414 11.717 -0.378 1.00 0.00 H new ATOM 0 HA VAL A 19 1.670 14.351 0.596 1.00 0.00 H new ATOM 0 HB VAL A 19 0.577 14.597 -1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.630 14.516 -2.998 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.943 15.188 -1.381 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.414 13.513 -1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.852 12.854 -3.338 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.561 11.772 -2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.135 12.290 -1.969 1.00 0.00 H new ATOM 269 N HIS A 20 -0.391 11.848 0.697 1.00 0.00 N ATOM 270 CA HIS A 20 -1.760 11.458 1.054 1.00 0.00 C ATOM 271 C HIS A 20 -1.812 10.576 2.307 1.00 0.00 C ATOM 272 O HIS A 20 -2.752 10.658 3.093 1.00 0.00 O ATOM 273 CB HIS A 20 -2.438 10.740 -0.130 1.00 0.00 C ATOM 274 CG HIS A 20 -1.668 9.565 -0.675 1.00 0.00 C ATOM 275 ND1 HIS A 20 -1.957 8.259 -0.354 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.611 9.511 -1.522 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.112 7.454 -0.972 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.286 8.189 -1.685 1.00 0.00 N ATOM 0 H HIS A 20 0.267 11.074 0.600 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.303 12.375 1.283 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.423 10.397 0.186 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.594 11.460 -0.934 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.709 7.958 0.266 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.117 10.353 -1.983 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.101 6.376 -0.904 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.473 7.833 -2.265 1.00 0.00 H new ATOM 287 N GLY A 21 -0.766 9.787 2.499 1.00 0.00 N ATOM 288 CA GLY A 21 -0.648 8.851 3.618 1.00 0.00 C ATOM 289 C GLY A 21 -1.706 7.751 3.664 1.00 0.00 C ATOM 290 O GLY A 21 -1.395 6.614 4.012 1.00 0.00 O ATOM 0 H GLY A 21 0.040 9.775 1.874 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.336 8.384 3.577 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.694 9.416 4.549 1.00 0.00 H new ATOM 294 N ASP A 22 -2.934 8.065 3.282 1.00 0.00 N ATOM 295 CA ASP A 22 -3.999 7.075 3.240 1.00 0.00 C ATOM 296 C ASP A 22 -4.213 6.592 1.818 1.00 0.00 C ATOM 297 O ASP A 22 -4.072 7.374 0.879 1.00 0.00 O ATOM 298 CB ASP A 22 -5.305 7.648 3.796 1.00 0.00 C ATOM 299 CG ASP A 22 -5.907 8.721 2.909 1.00 0.00 C ATOM 300 OD1 ASP A 22 -5.448 9.880 2.978 1.00 0.00 O ATOM 301 OD2 ASP A 22 -6.856 8.415 2.157 1.00 0.00 O ATOM 0 H ASP A 22 -3.219 9.002 2.995 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.699 6.233 3.864 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.026 6.840 3.920 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.120 8.065 4.786 1.00 0.00 H new ATOM 306 N TRP A 23 -4.547 5.315 1.671 1.00 0.00 N ATOM 307 CA TRP A 23 -4.857 4.727 0.367 1.00 0.00 C ATOM 308 C TRP A 23 -5.103 3.236 0.508 1.00 0.00 C ATOM 309 O TRP A 23 -6.057 2.696 -0.047 1.00 0.00 O ATOM 310 CB TRP A 23 -3.731 4.962 -0.646 1.00 0.00 C ATOM 311 CG TRP A 23 -4.217 5.604 -1.911 1.00 0.00 C ATOM 312 CD1 TRP A 23 -4.615 6.900 -2.071 1.00 0.00 C ATOM 313 CD2 TRP A 23 -4.362 4.979 -3.190 1.00 0.00 C ATOM 314 NE1 TRP A 23 -4.995 7.120 -3.369 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.852 5.954 -4.077 1.00 0.00 C ATOM 316 CE3 TRP A 23 -4.124 3.690 -3.669 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -5.110 5.678 -5.416 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -4.380 3.417 -4.998 1.00 0.00 C ATOM 319 CH2 TRP A 23 -4.869 4.406 -5.859 1.00 0.00 C ATOM 0 H TRP A 23 -4.611 4.657 2.448 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.757 5.217 -0.004 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.966 5.593 -0.193 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.258 4.010 -0.885 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.628 7.644 -1.288 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.330 8.006 -3.747 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.747 2.920 -3.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.487 6.440 -6.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.200 2.423 -5.380 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.060 4.160 -6.893 1.00 0.00 H new ATOM 330 N CYS A 24 -4.237 2.575 1.255 1.00 0.00 N ATOM 331 CA CYS A 24 -4.354 1.147 1.469 1.00 0.00 C ATOM 332 C CYS A 24 -5.447 0.842 2.483 1.00 0.00 C ATOM 333 O CYS A 24 -5.618 1.569 3.460 1.00 0.00 O ATOM 334 CB CYS A 24 -3.030 0.586 1.966 1.00 0.00 C ATOM 335 SG CYS A 24 -1.586 1.071 0.973 1.00 0.00 S ATOM 0 H CYS A 24 -3.442 3.008 1.725 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.615 0.679 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.874 0.913 2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.094 -0.502 1.983 1.00 0.00 H new ATOM 340 N CYS A 25 -6.184 -0.229 2.245 1.00 0.00 N ATOM 341 CA CYS A 25 -7.257 -0.622 3.145 1.00 0.00 C ATOM 342 C CYS A 25 -6.720 -1.476 4.282 1.00 0.00 C ATOM 343 O CYS A 25 -5.663 -2.096 4.162 1.00 0.00 O ATOM 344 CB CYS A 25 -8.344 -1.385 2.387 1.00 0.00 C ATOM 345 SG CYS A 25 -10.032 -1.054 2.991 1.00 0.00 S ATOM 0 H CYS A 25 -6.061 -0.841 1.439 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.693 0.284 3.565 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.288 -1.124 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.144 -2.454 2.462 1.00 0.00 H new ATOM 350 N GLY A 26 -7.453 -1.501 5.383 1.00 0.00 N ATOM 351 CA GLY A 26 -7.040 -2.263 6.540 1.00 0.00 C ATOM 352 C GLY A 26 -5.797 -1.700 7.196 1.00 0.00 C ATOM 353 O GLY A 26 -5.623 -0.484 7.278 1.00 0.00 O ATOM 0 H GLY A 26 -8.335 -1.002 5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.852 -2.282 7.266 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.854 -3.295 6.243 1.00 0.00 H new ATOM 357 N SER A 27 -4.929 -2.586 7.654 1.00 0.00 N ATOM 358 CA SER A 27 -3.692 -2.194 8.307 1.00 0.00 C ATOM 359 C SER A 27 -2.536 -2.164 7.310 1.00 0.00 C ATOM 360 O SER A 27 -1.364 -2.179 7.691 1.00 0.00 O ATOM 361 CB SER A 27 -3.400 -3.167 9.448 1.00 0.00 C ATOM 362 OG SER A 27 -3.807 -4.481 9.100 1.00 0.00 O ATOM 0 H SER A 27 -5.062 -3.595 7.584 1.00 0.00 H new ATOM 0 HA SER A 27 -3.802 -1.187 8.711 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.334 -3.159 9.676 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.921 -2.846 10.350 1.00 0.00 H new ATOM 0 HG SER A 27 -3.611 -5.091 9.841 1.00 0.00 H new ATOM 368 N LEU A 28 -2.879 -2.124 6.031 1.00 0.00 N ATOM 369 CA LEU A 28 -1.889 -2.084 4.968 1.00 0.00 C ATOM 370 C LEU A 28 -1.173 -0.742 4.954 1.00 0.00 C ATOM 371 O LEU A 28 -1.736 0.281 5.346 1.00 0.00 O ATOM 372 CB LEU A 28 -2.554 -2.302 3.610 1.00 0.00 C ATOM 373 CG LEU A 28 -2.798 -3.749 3.162 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.303 -4.635 4.287 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.799 -3.748 2.021 1.00 0.00 C ATOM 0 H LEU A 28 -3.845 -2.118 5.703 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.167 -2.879 5.154 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.515 -1.787 3.620 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.939 -1.815 2.853 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.842 -4.162 2.839 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.458 -5.647 3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.568 -4.655 5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.246 -4.240 4.666 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.980 -4.772 1.695 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.735 -3.304 2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.402 -3.167 1.189 1.00 0.00 H new ATOM 387 N LYS A 29 0.061 -0.751 4.491 1.00 0.00 N ATOM 388 CA LYS A 29 0.860 0.460 4.419 1.00 0.00 C ATOM 389 C LYS A 29 1.354 0.673 2.995 1.00 0.00 C ATOM 390 O LYS A 29 1.702 -0.293 2.312 1.00 0.00 O ATOM 391 CB LYS A 29 2.057 0.348 5.369 1.00 0.00 C ATOM 392 CG LYS A 29 1.678 -0.093 6.772 1.00 0.00 C ATOM 393 CD LYS A 29 2.905 -0.300 7.642 1.00 0.00 C ATOM 394 CE LYS A 29 2.538 -0.928 8.976 1.00 0.00 C ATOM 395 NZ LYS A 29 3.735 -1.178 9.820 1.00 0.00 N ATOM 0 H LYS A 29 0.537 -1.589 4.156 1.00 0.00 H new ATOM 0 HA LYS A 29 0.244 1.310 4.714 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.774 -0.361 4.955 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.559 1.314 5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.030 0.656 7.227 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.107 -1.020 6.721 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.619 -0.939 7.121 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.398 0.657 7.812 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.849 -0.272 9.508 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.014 -1.868 8.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.441 -1.607 10.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.381 -1.824 9.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.222 -0.278 10.007 1.00 0.00 H new ATOM 409 N CYS A 30 1.357 1.920 2.537 1.00 0.00 N ATOM 410 CA CYS A 30 1.953 2.247 1.252 1.00 0.00 C ATOM 411 C CYS A 30 3.468 2.171 1.355 1.00 0.00 C ATOM 412 O CYS A 30 4.132 3.151 1.707 1.00 0.00 O ATOM 413 CB CYS A 30 1.535 3.642 0.780 1.00 0.00 C ATOM 414 SG CYS A 30 -0.215 3.790 0.292 1.00 0.00 S ATOM 0 H CYS A 30 0.956 2.715 3.035 1.00 0.00 H new ATOM 0 HA CYS A 30 1.596 1.523 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.737 4.356 1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.159 3.926 -0.067 1.00 0.00 H new ATOM 419 N VAL A 31 4.004 1.002 1.058 1.00 0.00 N ATOM 420 CA VAL A 31 5.433 0.766 1.138 1.00 0.00 C ATOM 421 C VAL A 31 5.922 0.122 -0.152 1.00 0.00 C ATOM 422 O VAL A 31 5.289 -0.799 -0.675 1.00 0.00 O ATOM 423 CB VAL A 31 5.797 -0.111 2.359 1.00 0.00 C ATOM 424 CG1 VAL A 31 5.145 -1.481 2.270 1.00 0.00 C ATOM 425 CG2 VAL A 31 7.306 -0.239 2.506 1.00 0.00 C ATOM 0 H VAL A 31 3.463 0.192 0.755 1.00 0.00 H new ATOM 0 HA VAL A 31 5.931 1.727 1.269 1.00 0.00 H new ATOM 0 HB VAL A 31 5.409 0.385 3.249 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.421 -2.073 3.143 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.062 -1.367 2.237 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.485 -1.988 1.367 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.536 -0.860 3.372 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.721 -0.698 1.609 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.743 0.750 2.643 1.00 0.00 H new ATOM 435 N SER A 32 7.023 0.642 -0.683 1.00 0.00 N ATOM 436 CA SER A 32 7.555 0.192 -1.960 1.00 0.00 C ATOM 437 C SER A 32 6.510 0.388 -3.053 1.00 0.00 C ATOM 438 O SER A 32 6.426 -0.384 -4.009 1.00 0.00 O ATOM 439 CB SER A 32 7.982 -1.275 -1.860 1.00 0.00 C ATOM 440 OG SER A 32 8.517 -1.749 -3.084 1.00 0.00 O ATOM 0 H SER A 32 7.568 1.383 -0.242 1.00 0.00 H new ATOM 0 HA SER A 32 8.433 0.784 -2.217 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.726 -1.385 -1.071 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.124 -1.885 -1.577 1.00 0.00 H new ATOM 0 HG SER A 32 7.945 -1.458 -3.825 1.00 0.00 H new ATOM 446 N ASN A 33 5.708 1.435 -2.882 1.00 0.00 N ATOM 447 CA ASN A 33 4.649 1.785 -3.821 1.00 0.00 C ATOM 448 C ASN A 33 3.628 0.660 -3.947 1.00 0.00 C ATOM 449 O ASN A 33 2.957 0.529 -4.968 1.00 0.00 O ATOM 450 CB ASN A 33 5.238 2.135 -5.194 1.00 0.00 C ATOM 451 CG ASN A 33 5.893 3.506 -5.231 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.970 3.673 -5.803 1.00 0.00 O ATOM 453 ND2 ASN A 33 5.231 4.511 -4.677 1.00 0.00 N ATOM 0 H ASN A 33 5.775 2.067 -2.084 1.00 0.00 H new ATOM 0 HA ASN A 33 4.134 2.663 -3.431 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.974 1.380 -5.470 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.446 2.097 -5.942 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.612 5.456 -4.717 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.340 4.339 -4.210 1.00 0.00 H new ATOM 460 N SER A 34 3.509 -0.145 -2.902 1.00 0.00 N ATOM 461 CA SER A 34 2.554 -1.235 -2.883 1.00 0.00 C ATOM 462 C SER A 34 1.911 -1.354 -1.508 1.00 0.00 C ATOM 463 O SER A 34 2.542 -1.059 -0.494 1.00 0.00 O ATOM 464 CB SER A 34 3.251 -2.542 -3.267 1.00 0.00 C ATOM 465 OG SER A 34 4.427 -2.742 -2.496 1.00 0.00 O ATOM 0 H SER A 34 4.067 -0.060 -2.053 1.00 0.00 H new ATOM 0 HA SER A 34 1.767 -1.030 -3.609 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.568 -3.379 -3.118 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.506 -2.524 -4.327 1.00 0.00 H new ATOM 0 HG SER A 34 4.532 -2.002 -1.862 1.00 0.00 H new ATOM 471 N CYS A 35 0.657 -1.765 -1.479 1.00 0.00 N ATOM 472 CA CYS A 35 -0.051 -1.944 -0.224 1.00 0.00 C ATOM 473 C CYS A 35 0.117 -3.363 0.297 1.00 0.00 C ATOM 474 O CYS A 35 -0.125 -4.335 -0.424 1.00 0.00 O ATOM 475 CB CYS A 35 -1.529 -1.622 -0.402 1.00 0.00 C ATOM 476 SG CYS A 35 -1.847 0.123 -0.799 1.00 0.00 S ATOM 0 H CYS A 35 0.107 -1.981 -2.310 1.00 0.00 H new ATOM 0 HA CYS A 35 0.376 -1.258 0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.936 -2.247 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.062 -1.882 0.513 1.00 0.00 H new ATOM 481 N ARG A 36 0.536 -3.468 1.548 1.00 0.00 N ATOM 482 CA ARG A 36 0.750 -4.749 2.192 1.00 0.00 C ATOM 483 C ARG A 36 0.852 -4.540 3.694 1.00 0.00 C ATOM 484 O ARG A 36 0.805 -5.531 4.448 1.00 0.00 O ATOM 485 CB ARG A 36 2.019 -5.421 1.646 1.00 0.00 C ATOM 486 CG ARG A 36 3.312 -4.716 2.032 1.00 0.00 C ATOM 487 CD ARG A 36 4.487 -5.176 1.173 1.00 0.00 C ATOM 488 NE ARG A 36 4.617 -6.636 1.115 1.00 0.00 N ATOM 489 CZ ARG A 36 5.681 -7.266 0.614 1.00 0.00 C ATOM 490 NH1 ARG A 36 6.734 -6.574 0.194 1.00 0.00 N ATOM 491 NH2 ARG A 36 5.697 -8.591 0.550 1.00 0.00 N ATOM 492 OXT ARG A 36 0.954 -3.366 4.114 1.00 0.00 O ATOM 0 H ARG A 36 0.737 -2.665 2.144 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.092 -5.408 1.979 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.057 -6.449 2.007 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.954 -5.467 0.559 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.184 -3.639 1.926 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.532 -4.909 3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.365 -4.787 0.162 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.409 -4.750 1.570 1.00 0.00 H new ATOM 0 HE ARG A 36 3.850 -7.202 1.478 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.732 -5.556 0.254 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.545 -7.061 -0.188 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.896 -9.127 0.884 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.510 -9.073 0.167 1.00 0.00 H new TER 506 ARG A 36