USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 281 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 Single : A 9 TYR OH : rot -130:sc= 1.01 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN :FLIP amide:sc= -0.0956 F(o=-0.64,f=-0.096) USER MOD Single : A 26 GLN : amide:sc= -5.67! C(o=-5.7!,f=-12!) USER MOD Single : A 28 LYS NZ :NH3+ -164:sc= 1.35 (180deg=0.821) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 57 N PRO A 5 -7.509 2.698 1.821 1.00 0.00 N ATOM 58 CA PRO A 5 -6.170 2.088 1.701 1.00 0.00 C ATOM 59 C PRO A 5 -5.998 0.759 2.453 1.00 0.00 C ATOM 60 O PRO A 5 -5.604 -0.247 1.858 1.00 0.00 O ATOM 61 CB PRO A 5 -5.246 3.146 2.300 1.00 0.00 C ATOM 62 CG PRO A 5 -5.943 4.431 2.056 1.00 0.00 C ATOM 63 CD PRO A 5 -7.413 4.140 2.154 1.00 0.00 C ATOM 0 HA PRO A 5 -5.965 1.828 0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.087 2.977 3.365 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.265 3.131 1.825 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.645 5.180 2.790 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.690 4.830 1.073 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.796 4.347 3.153 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.989 4.751 1.459 1.00 0.00 H new ATOM 71 N ARG A 6 -6.339 0.734 3.728 1.00 0.00 N ATOM 72 CA ARG A 6 -6.112 -0.475 4.528 1.00 0.00 C ATOM 73 C ARG A 6 -7.156 -1.525 4.204 1.00 0.00 C ATOM 74 O ARG A 6 -6.922 -2.723 4.366 1.00 0.00 O ATOM 75 CB ARG A 6 -6.108 -0.184 6.026 1.00 0.00 C ATOM 76 CG ARG A 6 -5.227 0.978 6.443 1.00 0.00 C ATOM 77 CD ARG A 6 -3.768 0.817 6.033 1.00 0.00 C ATOM 78 NE ARG A 6 -3.006 1.977 6.482 1.00 0.00 N ATOM 79 CZ ARG A 6 -1.805 2.367 6.052 1.00 0.00 C ATOM 80 NH1 ARG A 6 -1.085 1.617 5.207 1.00 0.00 N ATOM 81 NH2 ARG A 6 -1.310 3.503 6.509 1.00 0.00 N ATOM 0 H ARG A 6 -6.765 1.513 4.231 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.124 -0.853 4.266 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.130 0.020 6.346 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.781 -1.079 6.555 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.619 1.896 6.005 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.281 1.093 7.526 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.355 -0.093 6.468 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.692 0.716 4.950 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.439 2.553 7.204 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.453 0.725 4.877 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.169 1.938 4.893 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.844 4.060 7.176 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.394 3.823 6.195 1.00 0.00 H new ATOM 95 N ALA A 7 -8.307 -1.076 3.740 1.00 0.00 N ATOM 96 CA ALA A 7 -9.348 -1.981 3.310 1.00 0.00 C ATOM 97 C ALA A 7 -8.872 -2.733 2.088 1.00 0.00 C ATOM 98 O ALA A 7 -8.890 -3.945 2.068 1.00 0.00 O ATOM 99 CB ALA A 7 -10.623 -1.231 3.005 1.00 0.00 C ATOM 0 H ALA A 7 -8.542 -0.087 3.652 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.563 -2.686 4.113 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.391 -1.935 2.683 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.961 -0.709 3.900 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.438 -0.507 2.211 1.00 0.00 H new ATOM 105 N GLU A 8 -8.376 -1.989 1.100 1.00 0.00 N ATOM 106 CA GLU A 8 -7.839 -2.563 -0.142 1.00 0.00 C ATOM 107 C GLU A 8 -6.694 -3.522 0.153 1.00 0.00 C ATOM 108 O GLU A 8 -6.522 -4.545 -0.525 1.00 0.00 O ATOM 109 CB GLU A 8 -7.366 -1.454 -1.081 1.00 0.00 C ATOM 110 CG GLU A 8 -8.484 -0.572 -1.603 1.00 0.00 C ATOM 111 CD GLU A 8 -9.471 -1.346 -2.433 1.00 0.00 C ATOM 112 OE1 GLU A 8 -10.515 -1.763 -1.912 1.00 0.00 O ATOM 113 OE2 GLU A 8 -9.195 -1.573 -3.636 1.00 0.00 O ATOM 0 H GLU A 8 -8.333 -0.970 1.134 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.638 -3.121 -0.629 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.641 -0.832 -0.556 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.847 -1.905 -1.927 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.002 -0.108 -0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.060 0.234 -2.202 1.00 0.00 H new ATOM 120 N TYR A 9 -5.924 -3.180 1.169 1.00 0.00 N ATOM 121 CA TYR A 9 -4.846 -4.013 1.661 1.00 0.00 C ATOM 122 C TYR A 9 -5.396 -5.376 2.100 1.00 0.00 C ATOM 123 O TYR A 9 -4.939 -6.428 1.632 1.00 0.00 O ATOM 124 CB TYR A 9 -4.153 -3.299 2.835 1.00 0.00 C ATOM 125 CG TYR A 9 -3.074 -4.095 3.520 1.00 0.00 C ATOM 126 CD1 TYR A 9 -3.302 -4.684 4.751 1.00 0.00 C ATOM 127 CD2 TYR A 9 -1.838 -4.261 2.938 1.00 0.00 C ATOM 128 CE1 TYR A 9 -2.327 -5.416 5.389 1.00 0.00 C ATOM 129 CE2 TYR A 9 -0.851 -4.991 3.561 1.00 0.00 C ATOM 130 CZ TYR A 9 -1.094 -5.572 4.794 1.00 0.00 C ATOM 131 OH TYR A 9 -0.096 -6.314 5.442 1.00 0.00 O ATOM 0 H TYR A 9 -6.032 -2.305 1.681 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.117 -4.181 0.868 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.719 -2.368 2.469 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.908 -3.030 3.573 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.267 -4.567 5.222 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.639 -3.811 1.977 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.527 -5.866 6.350 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.113 -5.110 3.088 1.00 0.00 H new ATOM 0 HH TYR A 9 0.737 -5.798 5.458 1.00 0.00 H new ATOM 141 N GLU A 10 -6.402 -5.342 2.957 1.00 0.00 N ATOM 142 CA GLU A 10 -7.036 -6.547 3.455 1.00 0.00 C ATOM 143 C GLU A 10 -7.780 -7.291 2.348 1.00 0.00 C ATOM 144 O GLU A 10 -7.767 -8.509 2.324 1.00 0.00 O ATOM 145 CB GLU A 10 -7.968 -6.236 4.620 1.00 0.00 C ATOM 146 CG GLU A 10 -7.258 -5.775 5.882 1.00 0.00 C ATOM 147 CD GLU A 10 -6.394 -6.856 6.496 1.00 0.00 C ATOM 148 OE1 GLU A 10 -5.178 -6.869 6.277 1.00 0.00 O ATOM 149 OE2 GLU A 10 -6.924 -7.708 7.241 1.00 0.00 O ATOM 0 H GLU A 10 -6.801 -4.479 3.326 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.245 -7.203 3.819 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.672 -5.464 4.311 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.552 -7.127 4.851 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.638 -4.909 5.649 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.999 -5.450 6.612 1.00 0.00 H new ATOM 156 N VAL A 11 -8.403 -6.551 1.423 1.00 0.00 N ATOM 157 CA VAL A 11 -9.100 -7.151 0.274 1.00 0.00 C ATOM 158 C VAL A 11 -8.137 -8.013 -0.532 1.00 0.00 C ATOM 159 O VAL A 11 -8.452 -9.149 -0.865 1.00 0.00 O ATOM 160 CB VAL A 11 -9.750 -6.084 -0.661 1.00 0.00 C ATOM 161 CG1 VAL A 11 -10.408 -6.738 -1.869 1.00 0.00 C ATOM 162 CG2 VAL A 11 -10.778 -5.272 0.090 1.00 0.00 C ATOM 0 H VAL A 11 -8.440 -5.532 1.446 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.905 -7.764 0.680 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.954 -5.426 -1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.852 -5.970 -2.502 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.659 -7.288 -2.438 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.185 -7.425 -1.533 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.219 -4.534 -0.580 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.559 -5.933 0.467 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.299 -4.762 0.926 1.00 0.00 H new ATOM 172 N CYS A 12 -6.956 -7.470 -0.802 1.00 0.00 N ATOM 173 CA CYS A 12 -5.893 -8.184 -1.515 1.00 0.00 C ATOM 174 C CYS A 12 -5.597 -9.521 -0.837 1.00 0.00 C ATOM 175 O CYS A 12 -5.527 -10.574 -1.487 1.00 0.00 O ATOM 176 CB CYS A 12 -4.618 -7.322 -1.542 1.00 0.00 C ATOM 177 SG CYS A 12 -3.133 -8.170 -2.185 1.00 0.00 S ATOM 0 H CYS A 12 -6.703 -6.519 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.225 -8.376 -2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.807 -6.438 -2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.411 -6.973 -0.530 1.00 0.00 H new ATOM 182 N ARG A 13 -5.502 -9.474 0.474 1.00 0.00 N ATOM 183 CA ARG A 13 -5.181 -10.634 1.271 1.00 0.00 C ATOM 184 C ARG A 13 -6.356 -11.608 1.275 1.00 0.00 C ATOM 185 O ARG A 13 -6.174 -12.816 1.152 1.00 0.00 O ATOM 186 CB ARG A 13 -4.841 -10.193 2.690 1.00 0.00 C ATOM 187 CG ARG A 13 -3.771 -9.115 2.736 1.00 0.00 C ATOM 188 CD ARG A 13 -3.475 -8.669 4.150 1.00 0.00 C ATOM 189 NE ARG A 13 -2.853 -9.722 4.944 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.827 -9.760 6.277 1.00 0.00 C ATOM 191 NH1 ARG A 13 -3.495 -8.857 6.998 1.00 0.00 N ATOM 192 NH2 ARG A 13 -2.134 -10.703 6.884 1.00 0.00 N ATOM 0 H ARG A 13 -5.647 -8.624 1.019 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.318 -11.144 0.843 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.744 -9.822 3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.503 -11.057 3.262 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.857 -9.492 2.276 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.095 -8.258 2.146 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.817 -7.800 4.124 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.401 -8.354 4.631 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.404 -10.488 4.442 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.033 -8.128 6.530 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.468 -8.896 8.017 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.624 -11.395 6.335 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.108 -10.741 7.903 1.00 0.00 H new ATOM 206 N LEU A 14 -7.557 -11.055 1.372 1.00 0.00 N ATOM 207 CA LEU A 14 -8.791 -11.820 1.393 1.00 0.00 C ATOM 208 C LEU A 14 -8.968 -12.603 0.090 1.00 0.00 C ATOM 209 O LEU A 14 -9.343 -13.775 0.105 1.00 0.00 O ATOM 210 CB LEU A 14 -9.987 -10.884 1.624 1.00 0.00 C ATOM 211 CG LEU A 14 -11.355 -11.552 1.790 1.00 0.00 C ATOM 212 CD1 LEU A 14 -11.377 -12.444 3.028 1.00 0.00 C ATOM 213 CD2 LEU A 14 -12.452 -10.500 1.866 1.00 0.00 C ATOM 0 H LEU A 14 -7.701 -10.047 1.439 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.740 -12.536 2.213 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.787 -10.289 2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.045 -10.191 0.785 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.538 -12.181 0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.359 -12.908 3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.617 -13.220 2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.171 -11.843 3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.418 -10.990 1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.270 -9.846 2.719 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.454 -9.910 0.950 1.00 0.00 H new ATOM 225 N ARG A 15 -8.660 -11.962 -1.029 1.00 0.00 N ATOM 226 CA ARG A 15 -8.789 -12.608 -2.331 1.00 0.00 C ATOM 227 C ARG A 15 -7.774 -13.734 -2.462 1.00 0.00 C ATOM 228 O ARG A 15 -8.077 -14.797 -2.990 1.00 0.00 O ATOM 229 CB ARG A 15 -8.613 -11.612 -3.479 1.00 0.00 C ATOM 230 CG ARG A 15 -9.549 -10.414 -3.429 1.00 0.00 C ATOM 231 CD ARG A 15 -11.017 -10.812 -3.386 1.00 0.00 C ATOM 232 NE ARG A 15 -11.879 -9.626 -3.372 1.00 0.00 N ATOM 233 CZ ARG A 15 -13.041 -9.502 -2.712 1.00 0.00 C ATOM 234 NH1 ARG A 15 -13.517 -10.503 -1.967 1.00 0.00 N ATOM 235 NH2 ARG A 15 -13.714 -8.361 -2.792 1.00 0.00 N ATOM 0 H ARG A 15 -8.321 -11.001 -1.064 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.797 -13.018 -2.396 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.584 -11.253 -3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.765 -12.136 -4.423 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.315 -9.813 -2.551 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.373 -9.785 -4.302 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.256 -11.430 -4.251 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.209 -11.417 -2.499 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.567 -8.820 -3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.996 -11.377 -1.894 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.402 -10.394 -1.471 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -13.347 -7.590 -3.351 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -14.598 -8.255 -2.295 1.00 0.00 H new ATOM 249 N CYS A 16 -6.585 -13.508 -1.960 1.00 0.00 N ATOM 250 CA CYS A 16 -5.560 -14.517 -2.002 1.00 0.00 C ATOM 251 C CYS A 16 -5.870 -15.696 -1.093 1.00 0.00 C ATOM 252 O CYS A 16 -5.728 -16.837 -1.511 1.00 0.00 O ATOM 253 CB CYS A 16 -4.190 -13.938 -1.711 1.00 0.00 C ATOM 254 SG CYS A 16 -3.556 -12.857 -3.031 1.00 0.00 S ATOM 0 H CYS A 16 -6.305 -12.633 -1.517 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.545 -14.901 -3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.235 -13.372 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.486 -14.755 -1.553 1.00 0.00 H new ATOM 259 N GLN A 17 -6.342 -15.442 0.125 1.00 0.00 N ATOM 260 CA GLN A 17 -6.623 -16.538 1.052 1.00 0.00 C ATOM 261 C GLN A 17 -7.757 -17.442 0.575 1.00 0.00 C ATOM 262 O GLN A 17 -7.774 -18.632 0.878 1.00 0.00 O ATOM 263 CB GLN A 17 -6.837 -16.077 2.497 1.00 0.00 C ATOM 264 CG GLN A 17 -7.942 -15.076 2.689 1.00 0.00 C ATOM 265 CD GLN A 17 -8.166 -14.741 4.141 1.00 0.00 C ATOM 266 OE1 GLN A 17 -7.545 -13.819 4.694 1.00 0.00 O ATOM 267 NE2 GLN A 17 -9.035 -15.476 4.774 1.00 0.00 N ATOM 0 H GLN A 17 -6.535 -14.509 0.489 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.715 -17.141 1.056 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.048 -16.951 3.113 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.907 -15.644 2.866 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.702 -14.165 2.141 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.865 -15.471 2.263 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.524 -16.224 4.283 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -9.226 -15.303 5.761 1.00 0.00 H new ATOM 276 N VAL A 18 -8.684 -16.900 -0.183 1.00 0.00 N ATOM 277 CA VAL A 18 -9.748 -17.721 -0.706 1.00 0.00 C ATOM 278 C VAL A 18 -9.293 -18.479 -1.971 1.00 0.00 C ATOM 279 O VAL A 18 -9.640 -19.648 -2.158 1.00 0.00 O ATOM 280 CB VAL A 18 -11.068 -16.922 -0.945 1.00 0.00 C ATOM 281 CG1 VAL A 18 -10.862 -15.813 -1.928 1.00 0.00 C ATOM 282 CG2 VAL A 18 -12.198 -17.834 -1.400 1.00 0.00 C ATOM 0 H VAL A 18 -8.722 -15.915 -0.446 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.983 -18.461 0.059 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.354 -16.482 0.010 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.800 -15.276 -2.073 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.105 -15.126 -1.549 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.531 -16.228 -2.880 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -13.101 -17.244 -1.557 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.918 -18.323 -2.333 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.386 -18.589 -0.637 1.00 0.00 H new ATOM 292 N ALA A 19 -8.467 -17.842 -2.788 1.00 0.00 N ATOM 293 CA ALA A 19 -8.017 -18.437 -4.047 1.00 0.00 C ATOM 294 C ALA A 19 -6.850 -19.405 -3.852 1.00 0.00 C ATOM 295 O ALA A 19 -6.890 -20.544 -4.316 1.00 0.00 O ATOM 296 CB ALA A 19 -7.634 -17.352 -5.041 1.00 0.00 C ATOM 0 H ALA A 19 -8.092 -16.911 -2.605 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.854 -19.013 -4.442 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.302 -17.812 -5.972 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.498 -16.718 -5.238 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.827 -16.747 -4.627 1.00 0.00 H new ATOM 302 N GLU A 20 -5.837 -18.965 -3.154 1.00 0.00 N ATOM 303 CA GLU A 20 -4.642 -19.751 -2.951 1.00 0.00 C ATOM 304 C GLU A 20 -4.749 -20.566 -1.682 1.00 0.00 C ATOM 305 O GLU A 20 -5.593 -20.287 -0.823 1.00 0.00 O ATOM 306 CB GLU A 20 -3.403 -18.856 -2.900 1.00 0.00 C ATOM 307 CG GLU A 20 -3.140 -18.087 -4.182 1.00 0.00 C ATOM 308 CD GLU A 20 -3.056 -18.995 -5.383 1.00 0.00 C ATOM 309 OE1 GLU A 20 -3.752 -18.737 -6.383 1.00 0.00 O ATOM 310 OE2 GLU A 20 -2.320 -20.004 -5.339 1.00 0.00 O ATOM 0 H GLU A 20 -5.814 -18.048 -2.707 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.541 -20.432 -3.796 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.514 -18.147 -2.080 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.533 -19.472 -2.673 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.935 -17.357 -4.335 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.209 -17.529 -4.085 1.00 0.00 H new ATOM 317 N ARG A 21 -3.906 -21.564 -1.559 1.00 0.00 N ATOM 318 CA ARG A 21 -3.922 -22.432 -0.400 1.00 0.00 C ATOM 319 C ARG A 21 -2.519 -22.620 0.163 1.00 0.00 C ATOM 320 O ARG A 21 -2.303 -23.391 1.107 1.00 0.00 O ATOM 321 CB ARG A 21 -4.574 -23.772 -0.755 1.00 0.00 C ATOM 322 CG ARG A 21 -3.840 -24.569 -1.831 1.00 0.00 C ATOM 323 CD ARG A 21 -4.656 -25.766 -2.280 1.00 0.00 C ATOM 324 NE ARG A 21 -5.910 -25.344 -2.917 1.00 0.00 N ATOM 325 CZ ARG A 21 -6.978 -26.121 -3.129 1.00 0.00 C ATOM 326 NH1 ARG A 21 -6.956 -27.402 -2.799 1.00 0.00 N ATOM 327 NH2 ARG A 21 -8.059 -25.605 -3.683 1.00 0.00 N ATOM 0 H ARG A 21 -3.195 -21.798 -2.252 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.519 -21.962 0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.640 -24.380 0.147 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.595 -23.587 -1.090 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.633 -23.925 -2.686 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.878 -24.906 -1.445 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.073 -26.365 -2.980 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.876 -26.402 -1.422 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.972 -24.374 -3.225 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.119 -27.806 -2.379 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.776 -27.986 -2.965 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.076 -24.620 -3.946 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.877 -26.191 -3.848 1.00 0.00 H new ATOM 341 N GLY A 22 -1.585 -21.910 -0.402 1.00 0.00 N ATOM 342 CA GLY A 22 -0.225 -21.988 0.054 1.00 0.00 C ATOM 343 C GLY A 22 0.129 -20.776 0.861 1.00 0.00 C ATOM 344 O GLY A 22 -0.190 -19.656 0.462 1.00 0.00 O ATOM 0 H GLY A 22 -1.740 -21.269 -1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.088 -22.886 0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.447 -22.072 -0.800 1.00 0.00 H new ATOM 348 N VAL A 23 0.834 -20.981 1.958 1.00 0.00 N ATOM 349 CA VAL A 23 1.157 -19.904 2.889 1.00 0.00 C ATOM 350 C VAL A 23 2.111 -18.896 2.246 1.00 0.00 C ATOM 351 O VAL A 23 1.997 -17.688 2.454 1.00 0.00 O ATOM 352 CB VAL A 23 1.760 -20.458 4.220 1.00 0.00 C ATOM 353 CG1 VAL A 23 2.054 -19.338 5.213 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.820 -21.482 4.847 1.00 0.00 C ATOM 0 H VAL A 23 1.200 -21.893 2.232 1.00 0.00 H new ATOM 0 HA VAL A 23 0.226 -19.392 3.133 1.00 0.00 H new ATOM 0 HB VAL A 23 2.704 -20.945 3.975 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.472 -19.762 6.126 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.770 -18.642 4.775 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.131 -18.809 5.448 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.256 -21.857 5.773 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.139 -21.011 5.062 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.670 -22.310 4.155 1.00 0.00 H new ATOM 364 N GLU A 24 3.032 -19.385 1.445 1.00 0.00 N ATOM 365 CA GLU A 24 3.965 -18.517 0.771 1.00 0.00 C ATOM 366 C GLU A 24 3.292 -17.603 -0.273 1.00 0.00 C ATOM 367 O GLU A 24 3.712 -16.464 -0.473 1.00 0.00 O ATOM 368 CB GLU A 24 5.198 -19.284 0.237 1.00 0.00 C ATOM 369 CG GLU A 24 4.932 -20.573 -0.535 1.00 0.00 C ATOM 370 CD GLU A 24 4.177 -20.359 -1.792 1.00 0.00 C ATOM 371 OE1 GLU A 24 3.097 -20.953 -1.948 1.00 0.00 O ATOM 372 OE2 GLU A 24 4.624 -19.551 -2.630 1.00 0.00 O ATOM 0 H GLU A 24 3.153 -20.378 1.246 1.00 0.00 H new ATOM 0 HA GLU A 24 4.354 -17.831 1.524 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.761 -18.612 -0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.841 -19.523 1.084 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.883 -21.052 -0.768 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.376 -21.261 0.102 1.00 0.00 H new ATOM 379 N GLN A 25 2.245 -18.091 -0.911 1.00 0.00 N ATOM 380 CA GLN A 25 1.491 -17.279 -1.859 1.00 0.00 C ATOM 381 C GLN A 25 0.792 -16.147 -1.137 1.00 0.00 C ATOM 382 O GLN A 25 0.826 -14.998 -1.585 1.00 0.00 O ATOM 383 CB GLN A 25 0.459 -18.105 -2.634 1.00 0.00 C ATOM 384 CG GLN A 25 1.041 -19.146 -3.582 1.00 0.00 C ATOM 385 CD GLN A 25 1.893 -18.562 -4.716 1.00 0.00 C ATOM 386 OE1 GLN A 25 1.581 -17.378 -5.169 1.00 0.00 O flip ATOM 387 NE2 GLN A 25 2.819 -19.197 -5.197 1.00 0.00 N flip ATOM 0 H GLN A 25 1.895 -19.042 -0.794 1.00 0.00 H new ATOM 0 HA GLN A 25 2.206 -16.877 -2.577 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.189 -18.611 -1.918 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.170 -17.425 -3.209 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.651 -19.843 -3.007 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.224 -19.721 -4.017 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.049 -20.121 -4.830 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.363 -18.803 -5.965 1.00 0.00 H new ATOM 396 N GLN A 26 0.206 -16.465 0.007 1.00 0.00 N ATOM 397 CA GLN A 26 -0.533 -15.478 0.792 1.00 0.00 C ATOM 398 C GLN A 26 0.428 -14.444 1.327 1.00 0.00 C ATOM 399 O GLN A 26 0.156 -13.237 1.278 1.00 0.00 O ATOM 400 CB GLN A 26 -1.273 -16.137 1.963 1.00 0.00 C ATOM 401 CG GLN A 26 -1.988 -17.447 1.646 1.00 0.00 C ATOM 402 CD GLN A 26 -3.005 -17.378 0.523 1.00 0.00 C ATOM 403 OE1 GLN A 26 -2.887 -16.605 -0.420 1.00 0.00 O ATOM 404 NE2 GLN A 26 -4.006 -18.187 0.620 1.00 0.00 N ATOM 0 H GLN A 26 0.226 -17.399 0.416 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.271 -15.008 0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.556 -16.321 2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.007 -15.429 2.349 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.240 -18.197 1.390 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.491 -17.794 2.548 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.076 -18.819 1.418 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.727 -18.195 -0.101 1.00 0.00 H new ATOM 413 N ARG A 27 1.570 -14.915 1.813 1.00 0.00 N ATOM 414 CA ARG A 27 2.611 -14.040 2.308 1.00 0.00 C ATOM 415 C ARG A 27 3.111 -13.102 1.216 1.00 0.00 C ATOM 416 O ARG A 27 3.328 -11.926 1.471 1.00 0.00 O ATOM 417 CB ARG A 27 3.758 -14.823 2.964 1.00 0.00 C ATOM 418 CG ARG A 27 3.378 -15.458 4.298 1.00 0.00 C ATOM 419 CD ARG A 27 4.545 -16.209 4.929 1.00 0.00 C ATOM 420 NE ARG A 27 4.933 -17.419 4.173 1.00 0.00 N ATOM 421 CZ ARG A 27 6.132 -18.034 4.281 1.00 0.00 C ATOM 422 NH1 ARG A 27 7.091 -17.500 5.039 1.00 0.00 N ATOM 423 NH2 ARG A 27 6.366 -19.186 3.641 1.00 0.00 N ATOM 0 H ARG A 27 1.794 -15.908 1.873 1.00 0.00 H new ATOM 0 HA ARG A 27 2.171 -13.422 3.090 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.091 -15.604 2.281 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.603 -14.152 3.118 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.034 -14.683 4.983 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.545 -16.144 4.148 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.404 -15.541 4.999 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.278 -16.494 5.947 1.00 0.00 H new ATOM 0 HE ARG A 27 4.251 -17.816 3.527 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.920 -16.627 5.538 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.995 -17.965 5.120 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.637 -19.607 3.066 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.274 -19.643 3.728 1.00 0.00 H new ATOM 437 N LYS A 28 3.246 -13.610 -0.008 1.00 0.00 N ATOM 438 CA LYS A 28 3.635 -12.765 -1.133 1.00 0.00 C ATOM 439 C LYS A 28 2.543 -11.769 -1.493 1.00 0.00 C ATOM 440 O LYS A 28 2.836 -10.641 -1.871 1.00 0.00 O ATOM 441 CB LYS A 28 4.081 -13.572 -2.359 1.00 0.00 C ATOM 442 CG LYS A 28 5.505 -14.106 -2.251 1.00 0.00 C ATOM 443 CD LYS A 28 5.930 -14.877 -3.499 1.00 0.00 C ATOM 444 CE LYS A 28 5.281 -16.251 -3.583 1.00 0.00 C ATOM 445 NZ LYS A 28 5.736 -17.138 -2.490 1.00 0.00 N ATOM 0 H LYS A 28 3.094 -14.591 -0.243 1.00 0.00 H new ATOM 0 HA LYS A 28 4.506 -12.200 -0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.397 -14.409 -2.501 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.004 -12.943 -3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.191 -13.275 -2.089 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.582 -14.757 -1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.668 -14.300 -4.386 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.014 -14.990 -3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.197 -16.145 -3.538 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.517 -16.707 -4.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.499 -18.124 -2.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.766 -17.047 -2.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.264 -16.867 -1.604 1.00 0.00 H new ATOM 459 N CYS A 29 1.296 -12.182 -1.355 1.00 0.00 N ATOM 460 CA CYS A 29 0.162 -11.299 -1.592 1.00 0.00 C ATOM 461 C CYS A 29 0.189 -10.096 -0.669 1.00 0.00 C ATOM 462 O CYS A 29 0.166 -8.948 -1.133 1.00 0.00 O ATOM 463 CB CYS A 29 -1.156 -12.051 -1.458 1.00 0.00 C ATOM 464 SG CYS A 29 -1.557 -13.100 -2.875 1.00 0.00 S ATOM 0 H CYS A 29 1.039 -13.130 -1.078 1.00 0.00 H new ATOM 0 HA CYS A 29 0.244 -10.934 -2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.119 -12.669 -0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.960 -11.329 -1.315 1.00 0.00 H new ATOM 469 N GLU A 30 0.292 -10.342 0.626 1.00 0.00 N ATOM 470 CA GLU A 30 0.335 -9.260 1.578 1.00 0.00 C ATOM 471 C GLU A 30 1.635 -8.481 1.476 1.00 0.00 C ATOM 472 O GLU A 30 1.658 -7.302 1.732 1.00 0.00 O ATOM 473 CB GLU A 30 0.015 -9.723 3.005 1.00 0.00 C ATOM 474 CG GLU A 30 0.806 -10.913 3.505 1.00 0.00 C ATOM 475 CD GLU A 30 0.351 -11.343 4.875 1.00 0.00 C ATOM 476 OE1 GLU A 30 0.955 -10.917 5.870 1.00 0.00 O ATOM 477 OE2 GLU A 30 -0.656 -12.094 4.987 1.00 0.00 O ATOM 0 H GLU A 30 0.347 -11.275 1.034 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.462 -8.564 1.316 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.184 -8.887 3.684 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.046 -9.968 3.058 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.696 -11.743 2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.866 -10.660 3.535 1.00 0.00 H new ATOM 484 N GLN A 31 2.689 -9.150 1.040 1.00 0.00 N ATOM 485 CA GLN A 31 3.983 -8.520 0.809 1.00 0.00 C ATOM 486 C GLN A 31 3.868 -7.450 -0.273 1.00 0.00 C ATOM 487 O GLN A 31 4.121 -6.263 -0.014 1.00 0.00 O ATOM 488 CB GLN A 31 4.993 -9.576 0.384 1.00 0.00 C ATOM 489 CG GLN A 31 6.382 -9.067 0.059 1.00 0.00 C ATOM 490 CD GLN A 31 7.301 -10.196 -0.348 1.00 0.00 C ATOM 491 OE1 GLN A 31 7.159 -11.327 0.106 1.00 0.00 O ATOM 492 NE2 GLN A 31 8.221 -9.917 -1.218 1.00 0.00 N ATOM 0 H GLN A 31 2.674 -10.149 0.835 1.00 0.00 H new ATOM 0 HA GLN A 31 4.316 -8.047 1.733 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.075 -10.315 1.181 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.602 -10.094 -0.492 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.324 -8.335 -0.746 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.796 -8.554 0.927 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.313 -8.966 -1.576 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.853 -10.648 -1.544 1.00 0.00 H new ATOM 501 N VAL A 32 3.451 -7.870 -1.465 1.00 0.00 N ATOM 502 CA VAL A 32 3.339 -6.977 -2.609 1.00 0.00 C ATOM 503 C VAL A 32 2.279 -5.906 -2.354 1.00 0.00 C ATOM 504 O VAL A 32 2.465 -4.734 -2.689 1.00 0.00 O ATOM 505 CB VAL A 32 3.026 -7.753 -3.924 1.00 0.00 C ATOM 506 CG1 VAL A 32 2.932 -6.810 -5.115 1.00 0.00 C ATOM 507 CG2 VAL A 32 4.095 -8.803 -4.184 1.00 0.00 C ATOM 0 H VAL A 32 3.183 -8.834 -1.662 1.00 0.00 H new ATOM 0 HA VAL A 32 4.306 -6.491 -2.738 1.00 0.00 H new ATOM 0 HB VAL A 32 2.060 -8.243 -3.798 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.713 -7.383 -6.016 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.136 -6.085 -4.943 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.880 -6.286 -5.240 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.864 -9.337 -5.105 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.066 -8.317 -4.280 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.122 -9.508 -3.353 1.00 0.00 H new ATOM 517 N CYS A 33 1.201 -6.288 -1.726 1.00 0.00 N ATOM 518 CA CYS A 33 0.172 -5.336 -1.422 1.00 0.00 C ATOM 519 C CYS A 33 0.566 -4.351 -0.324 1.00 0.00 C ATOM 520 O CYS A 33 0.154 -3.206 -0.367 1.00 0.00 O ATOM 521 CB CYS A 33 -1.182 -6.003 -1.186 1.00 0.00 C ATOM 522 SG CYS A 33 -1.908 -6.658 -2.740 1.00 0.00 S ATOM 0 H CYS A 33 1.014 -7.242 -1.418 1.00 0.00 H new ATOM 0 HA CYS A 33 0.052 -4.722 -2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.065 -6.816 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.868 -5.282 -0.741 1.00 0.00 H new ATOM 527 N GLU A 34 1.404 -4.761 0.621 1.00 0.00 N ATOM 528 CA GLU A 34 1.830 -3.844 1.668 1.00 0.00 C ATOM 529 C GLU A 34 2.781 -2.817 1.089 1.00 0.00 C ATOM 530 O GLU A 34 2.683 -1.636 1.389 1.00 0.00 O ATOM 531 CB GLU A 34 2.499 -4.569 2.818 1.00 0.00 C ATOM 532 CG GLU A 34 2.615 -3.716 4.051 1.00 0.00 C ATOM 533 CD GLU A 34 3.195 -4.452 5.199 1.00 0.00 C ATOM 534 OE1 GLU A 34 4.360 -4.181 5.553 1.00 0.00 O ATOM 535 OE2 GLU A 34 2.494 -5.318 5.774 1.00 0.00 O ATOM 0 H GLU A 34 1.794 -5.701 0.684 1.00 0.00 H new ATOM 0 HA GLU A 34 0.941 -3.351 2.060 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.931 -5.468 3.055 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.493 -4.892 2.510 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.235 -2.847 3.830 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.628 -3.343 4.324 1.00 0.00 H new ATOM 542 N GLU A 35 3.684 -3.260 0.229 1.00 0.00 N ATOM 543 CA GLU A 35 4.592 -2.335 -0.411 1.00 0.00 C ATOM 544 C GLU A 35 3.835 -1.424 -1.369 1.00 0.00 C ATOM 545 O GLU A 35 4.179 -0.266 -1.515 1.00 0.00 O ATOM 546 CB GLU A 35 5.783 -3.037 -1.072 1.00 0.00 C ATOM 547 CG GLU A 35 5.412 -4.145 -2.019 1.00 0.00 C ATOM 548 CD GLU A 35 6.601 -4.777 -2.669 1.00 0.00 C ATOM 549 OE1 GLU A 35 6.891 -4.444 -3.826 1.00 0.00 O ATOM 550 OE2 GLU A 35 7.279 -5.611 -2.040 1.00 0.00 O ATOM 0 H GLU A 35 3.804 -4.238 -0.036 1.00 0.00 H new ATOM 0 HA GLU A 35 5.029 -1.707 0.365 1.00 0.00 H new ATOM 0 HB2 GLU A 35 6.370 -2.295 -1.614 1.00 0.00 H new ATOM 0 HB3 GLU A 35 6.426 -3.444 -0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.852 -4.907 -1.477 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.749 -3.751 -2.790 1.00 0.00 H new ATOM 557 N ARG A 36 2.760 -1.953 -1.979 1.00 0.00 N ATOM 558 CA ARG A 36 1.868 -1.145 -2.815 1.00 0.00 C ATOM 559 C ARG A 36 1.279 -0.037 -1.951 1.00 0.00 C ATOM 560 O ARG A 36 1.260 1.124 -2.339 1.00 0.00 O ATOM 561 CB ARG A 36 0.721 -1.991 -3.380 1.00 0.00 C ATOM 562 CG ARG A 36 -0.159 -1.247 -4.378 1.00 0.00 C ATOM 563 CD ARG A 36 -1.370 -2.067 -4.787 1.00 0.00 C ATOM 564 NE ARG A 36 -2.409 -2.121 -3.738 1.00 0.00 N ATOM 565 CZ ARG A 36 -3.394 -3.034 -3.679 1.00 0.00 C ATOM 566 NH1 ARG A 36 -3.395 -4.075 -4.505 1.00 0.00 N ATOM 567 NH2 ARG A 36 -4.372 -2.897 -2.787 1.00 0.00 N ATOM 0 H ARG A 36 2.492 -2.934 -1.906 1.00 0.00 H new ATOM 0 HA ARG A 36 2.439 -0.737 -3.649 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.138 -2.874 -3.865 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.101 -2.343 -2.555 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.490 -0.306 -3.939 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.426 -0.998 -5.263 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.799 -1.644 -5.695 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.051 -3.081 -5.028 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.377 -1.413 -3.004 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.646 -4.185 -5.188 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.145 -4.765 -4.456 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.373 -2.100 -2.150 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.120 -3.588 -2.740 1.00 0.00 H new ATOM 581 N LEU A 37 0.821 -0.426 -0.769 1.00 0.00 N ATOM 582 CA LEU A 37 0.291 0.491 0.228 1.00 0.00 C ATOM 583 C LEU A 37 1.322 1.546 0.600 1.00 0.00 C ATOM 584 O LEU A 37 1.016 2.730 0.631 1.00 0.00 O ATOM 585 CB LEU A 37 -0.168 -0.297 1.466 1.00 0.00 C ATOM 586 CG LEU A 37 -1.661 -0.646 1.565 1.00 0.00 C ATOM 587 CD1 LEU A 37 -2.445 0.591 1.879 1.00 0.00 C ATOM 588 CD2 LEU A 37 -2.191 -1.280 0.284 1.00 0.00 C ATOM 0 H LEU A 37 0.807 -1.402 -0.472 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.569 1.011 -0.193 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.399 -1.227 1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.104 0.278 2.352 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.777 -1.378 2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.504 0.343 1.949 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.106 1.005 2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.296 1.326 1.088 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.250 -1.509 0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.060 -0.586 -0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.642 -2.199 0.079 1.00 0.00 H new ATOM 600 N ARG A 38 2.553 1.113 0.822 1.00 0.00 N ATOM 601 CA ARG A 38 3.655 2.017 1.151 1.00 0.00 C ATOM 602 C ARG A 38 3.897 3.023 0.024 1.00 0.00 C ATOM 603 O ARG A 38 4.193 4.199 0.278 1.00 0.00 O ATOM 604 CB ARG A 38 4.943 1.238 1.457 1.00 0.00 C ATOM 605 CG ARG A 38 4.838 0.295 2.655 1.00 0.00 C ATOM 606 CD ARG A 38 4.476 1.044 3.927 1.00 0.00 C ATOM 607 NE ARG A 38 5.476 2.063 4.268 1.00 0.00 N ATOM 608 CZ ARG A 38 5.205 3.292 4.710 1.00 0.00 C ATOM 609 NH1 ARG A 38 3.952 3.710 4.805 1.00 0.00 N ATOM 610 NH2 ARG A 38 6.193 4.109 5.042 1.00 0.00 N ATOM 0 H ARG A 38 2.821 0.130 0.781 1.00 0.00 H new ATOM 0 HA ARG A 38 3.369 2.567 2.048 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.221 0.659 0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.749 1.949 1.639 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.085 -0.467 2.454 1.00 0.00 H new ATOM 0 HG3 ARG A 38 5.787 -0.223 2.795 1.00 0.00 H new ATOM 0 HD2 ARG A 38 3.502 1.518 3.804 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.384 0.336 4.751 1.00 0.00 H new ATOM 0 HE ARG A 38 6.458 1.811 4.158 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.186 3.091 4.539 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.753 4.651 5.144 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.161 3.798 4.960 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.986 5.049 5.380 1.00 0.00 H new