USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 251 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 33 THR OG1 : rot -116:sc= 1.89 USER MOD Set 1.2: A 35 THR OG1 : rot -70:sc= 1.06 USER MOD Set 1.3: A 37 HIS : no HD1:sc= -5.71! C(o=-2.8!,f=-0.66!) USER MOD Set 2.1: A 17 SER OG : rot -118:sc= 0.582 USER MOD Set 2.2: A 31 HIS : no HE2:sc= 0.34 K(o=0.92,f=-0.92) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.017 USER MOD Single : A 22 MET CE :methyl 150:sc= -0.354 (180deg=-1.31) USER MOD Single : A 26 LYS NZ :NH3+ -123:sc= -0.504 (180deg=-1.07) USER MOD Single : A 27 TYR OH : rot 15:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.529 K(o=-0.53,f=-3.3!) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0121 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0235 USER MOD Single : A 40 HIS : no HD1:sc= -3.96! C(o=-4!,f=-9.1!) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 11 -0.614 -9.443 -0.556 1.00 0.00 N ATOM 113 CA PRO A 11 -0.293 -9.707 0.850 1.00 0.00 C ATOM 114 C PRO A 11 0.863 -8.850 1.353 1.00 0.00 C ATOM 115 O PRO A 11 2.017 -9.282 1.348 1.00 0.00 O ATOM 116 CB PRO A 11 0.097 -11.187 0.852 1.00 0.00 C ATOM 117 CG PRO A 11 0.569 -11.456 -0.535 1.00 0.00 C ATOM 118 CD PRO A 11 -0.251 -10.570 -1.431 1.00 0.00 C ATOM 0 HA PRO A 11 -1.128 -9.471 1.510 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.880 -11.389 1.583 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.752 -11.820 1.111 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.632 -11.236 -0.635 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.435 -12.506 -0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.319 -10.238 -2.299 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.134 -11.086 -1.808 1.00 0.00 H new ATOM 126 N LEU A 12 0.548 -7.634 1.786 1.00 0.00 N ATOM 127 CA LEU A 12 1.562 -6.717 2.293 1.00 0.00 C ATOM 128 C LEU A 12 2.577 -7.451 3.162 1.00 0.00 C ATOM 129 O LEU A 12 2.256 -8.421 3.849 1.00 0.00 O ATOM 130 CB LEU A 12 0.905 -5.593 3.097 1.00 0.00 C ATOM 131 CG LEU A 12 0.016 -4.633 2.306 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.971 -3.936 3.229 1.00 0.00 C ATOM 133 CD2 LEU A 12 0.864 -3.613 1.560 1.00 0.00 C ATOM 0 H LEU A 12 -0.401 -7.261 1.796 1.00 0.00 H new ATOM 0 HA LEU A 12 2.086 -6.288 1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.306 -6.042 3.889 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.690 -5.013 3.582 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.549 -5.211 1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.595 -3.257 2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.601 -4.680 3.717 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.426 -3.371 3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.215 -2.938 1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.456 -3.040 2.274 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.530 -4.129 0.869 1.00 0.00 H new ATOM 145 N PRO A 13 3.832 -6.980 3.134 1.00 0.00 N ATOM 146 CA PRO A 13 4.920 -7.576 3.915 1.00 0.00 C ATOM 147 C PRO A 13 4.758 -7.334 5.412 1.00 0.00 C ATOM 148 O PRO A 13 3.944 -6.521 5.850 1.00 0.00 O ATOM 149 CB PRO A 13 6.168 -6.862 3.389 1.00 0.00 C ATOM 150 CG PRO A 13 5.666 -5.558 2.870 1.00 0.00 C ATOM 151 CD PRO A 13 4.287 -5.828 2.337 1.00 0.00 C ATOM 0 HA PRO A 13 4.955 -8.660 3.804 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.904 -6.717 4.180 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.654 -7.441 2.603 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.639 -4.808 3.660 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.319 -5.172 2.087 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.631 -4.967 2.465 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.306 -6.059 1.272 1.00 0.00 H new ATOM 159 N PRO A 14 5.553 -8.054 6.217 1.00 0.00 N ATOM 160 CA PRO A 14 5.517 -7.934 7.678 1.00 0.00 C ATOM 161 C PRO A 14 6.070 -6.598 8.164 1.00 0.00 C ATOM 162 O PRO A 14 7.283 -6.416 8.259 1.00 0.00 O ATOM 163 CB PRO A 14 6.408 -9.086 8.151 1.00 0.00 C ATOM 164 CG PRO A 14 7.333 -9.341 7.012 1.00 0.00 C ATOM 165 CD PRO A 14 6.547 -9.041 5.765 1.00 0.00 C ATOM 0 HA PRO A 14 4.499 -7.978 8.065 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.956 -8.817 9.054 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.818 -9.971 8.388 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.217 -8.707 7.078 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.680 -10.374 7.015 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.183 -8.639 4.976 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.071 -9.936 5.365 1.00 0.00 H new ATOM 173 N GLY A 15 5.173 -5.667 8.470 1.00 0.00 N ATOM 174 CA GLY A 15 5.591 -4.360 8.942 1.00 0.00 C ATOM 175 C GLY A 15 4.859 -3.230 8.246 1.00 0.00 C ATOM 176 O GLY A 15 5.093 -2.057 8.538 1.00 0.00 O ATOM 0 H GLY A 15 4.163 -5.794 8.400 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.419 -4.293 10.016 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.663 -4.246 8.784 1.00 0.00 H new ATOM 180 N TRP A 16 3.973 -3.583 7.322 1.00 0.00 N ATOM 181 CA TRP A 16 3.205 -2.588 6.580 1.00 0.00 C ATOM 182 C TRP A 16 1.738 -2.615 6.993 1.00 0.00 C ATOM 183 O TRP A 16 1.280 -3.563 7.631 1.00 0.00 O ATOM 184 CB TRP A 16 3.330 -2.836 5.076 1.00 0.00 C ATOM 185 CG TRP A 16 4.638 -2.379 4.505 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.883 -2.823 4.852 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.831 -1.391 3.488 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.838 -2.168 4.112 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.219 -1.286 3.268 1.00 0.00 C ATOM 190 CE3 TRP A 16 3.968 -0.586 2.741 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.758 -0.407 2.332 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.505 0.286 1.814 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.890 0.370 1.614 1.00 0.00 C ATOM 0 H TRP A 16 3.768 -4.549 7.068 1.00 0.00 H new ATOM 0 HA TRP A 16 3.610 -1.603 6.813 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.208 -3.901 4.879 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.518 -2.322 4.562 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.086 -3.577 5.598 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.845 -2.315 4.181 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.899 -0.644 2.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.825 -0.341 2.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.846 0.914 1.233 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.279 1.060 0.880 1.00 0.00 H new ATOM 204 N SER A 17 1.005 -1.569 6.625 1.00 0.00 N ATOM 205 CA SER A 17 -0.410 -1.471 6.961 1.00 0.00 C ATOM 206 C SER A 17 -1.122 -0.491 6.034 1.00 0.00 C ATOM 207 O SER A 17 -0.698 0.655 5.879 1.00 0.00 O ATOM 208 CB SER A 17 -0.583 -1.031 8.416 1.00 0.00 C ATOM 209 OG SER A 17 -0.412 0.370 8.549 1.00 0.00 O ATOM 0 H SER A 17 1.368 -0.777 6.094 1.00 0.00 H new ATOM 0 HA SER A 17 -0.857 -2.457 6.832 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.574 -1.315 8.770 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.140 -1.550 9.045 1.00 0.00 H new ATOM 0 HG SER A 17 0.347 0.552 9.141 1.00 0.00 H new ATOM 215 N VAL A 18 -2.208 -0.949 5.419 1.00 0.00 N ATOM 216 CA VAL A 18 -2.980 -0.114 4.508 1.00 0.00 C ATOM 217 C VAL A 18 -4.117 0.592 5.239 1.00 0.00 C ATOM 218 O VAL A 18 -4.699 0.046 6.176 1.00 0.00 O ATOM 219 CB VAL A 18 -3.566 -0.941 3.347 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.710 -1.815 3.840 1.00 0.00 C ATOM 221 CG2 VAL A 18 -4.028 -0.027 2.222 1.00 0.00 C ATOM 0 H VAL A 18 -2.573 -1.894 5.536 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.294 0.630 4.104 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.785 -1.593 2.956 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.112 -2.392 3.007 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.343 -2.495 4.609 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.495 -1.185 4.257 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.439 -0.628 1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.795 0.651 2.596 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.181 0.551 1.852 1.00 0.00 H new ATOM 231 N ASP A 19 -4.429 1.807 4.803 1.00 0.00 N ATOM 232 CA ASP A 19 -5.497 2.589 5.416 1.00 0.00 C ATOM 233 C ASP A 19 -6.112 3.553 4.406 1.00 0.00 C ATOM 234 O ASP A 19 -5.403 4.163 3.606 1.00 0.00 O ATOM 235 CB ASP A 19 -4.966 3.363 6.622 1.00 0.00 C ATOM 236 CG ASP A 19 -6.029 3.589 7.679 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.989 4.337 7.402 1.00 0.00 O ATOM 238 OD2 ASP A 19 -5.899 3.019 8.782 1.00 0.00 O ATOM 0 H ASP A 19 -3.958 2.272 4.027 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.272 1.899 5.752 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.131 2.817 7.061 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -4.578 4.326 6.290 1.00 0.00 H new ATOM 243 N TRP A 20 -7.433 3.684 4.450 1.00 0.00 N ATOM 244 CA TRP A 20 -8.142 4.575 3.539 1.00 0.00 C ATOM 245 C TRP A 20 -8.312 5.961 4.152 1.00 0.00 C ATOM 246 O TRP A 20 -8.721 6.095 5.305 1.00 0.00 O ATOM 247 CB TRP A 20 -9.511 3.990 3.184 1.00 0.00 C ATOM 248 CG TRP A 20 -9.431 2.792 2.288 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.476 2.784 0.923 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.293 1.426 2.695 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.375 1.496 0.456 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.261 0.644 1.524 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.192 0.787 3.934 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -9.134 -0.743 1.557 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -9.066 -0.589 3.965 1.00 0.00 C ATOM 256 CH2 TRP A 20 -9.036 -1.341 2.784 1.00 0.00 C ATOM 0 H TRP A 20 -8.034 3.185 5.106 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.548 4.671 2.630 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -10.029 3.714 4.102 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.112 4.759 2.698 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.576 3.662 0.302 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.383 1.219 -0.526 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.212 1.358 4.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -9.114 -1.325 0.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.989 -1.093 4.917 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.933 -2.415 2.843 1.00 0.00 H new ATOM 267 N THR A 21 -7.993 6.991 3.374 1.00 0.00 N ATOM 268 CA THR A 21 -8.109 8.367 3.841 1.00 0.00 C ATOM 269 C THR A 21 -9.545 8.865 3.732 1.00 0.00 C ATOM 270 O THR A 21 -10.376 8.250 3.065 1.00 0.00 O ATOM 271 CB THR A 21 -7.188 9.309 3.045 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.626 9.389 1.685 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.746 8.824 3.091 1.00 0.00 C ATOM 0 H THR A 21 -7.652 6.898 2.417 1.00 0.00 H new ATOM 0 HA THR A 21 -7.805 8.373 4.888 1.00 0.00 H new ATOM 0 HB THR A 21 -7.237 10.298 3.501 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.036 9.992 1.186 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.114 9.506 2.521 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.405 8.793 4.126 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.684 7.825 2.659 1.00 0.00 H new ATOM 281 N MET A 22 -9.830 9.983 4.391 1.00 0.00 N ATOM 282 CA MET A 22 -11.166 10.566 4.366 1.00 0.00 C ATOM 283 C MET A 22 -11.699 10.642 2.938 1.00 0.00 C ATOM 284 O MET A 22 -12.815 10.204 2.658 1.00 0.00 O ATOM 285 CB MET A 22 -11.150 11.962 4.991 1.00 0.00 C ATOM 286 CG MET A 22 -10.963 11.949 6.499 1.00 0.00 C ATOM 287 SD MET A 22 -11.519 13.476 7.281 1.00 0.00 S ATOM 288 CE MET A 22 -13.262 13.451 6.872 1.00 0.00 C ATOM 0 H MET A 22 -9.153 10.504 4.949 1.00 0.00 H new ATOM 0 HA MET A 22 -11.826 9.923 4.949 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.348 12.545 4.538 1.00 0.00 H new ATOM 0 HB3 MET A 22 -12.085 12.469 4.753 1.00 0.00 H new ATOM 0 HG2 MET A 22 -11.512 11.108 6.922 1.00 0.00 H new ATOM 0 HG3 MET A 22 -9.910 11.790 6.729 1.00 0.00 H new ATOM 0 HE1 MET A 22 -13.827 13.958 7.654 1.00 0.00 H new ATOM 0 HE2 MET A 22 -13.420 13.961 5.922 1.00 0.00 H new ATOM 0 HE3 MET A 22 -13.602 12.419 6.790 1.00 0.00 H new ATOM 298 N ARG A 23 -10.893 11.201 2.040 1.00 0.00 N ATOM 299 CA ARG A 23 -11.285 11.335 0.642 1.00 0.00 C ATOM 300 C ARG A 23 -11.748 9.996 0.076 1.00 0.00 C ATOM 301 O ARG A 23 -12.724 9.930 -0.671 1.00 0.00 O ATOM 302 CB ARG A 23 -10.118 11.875 -0.187 1.00 0.00 C ATOM 303 CG ARG A 23 -10.020 13.392 -0.184 1.00 0.00 C ATOM 304 CD ARG A 23 -10.815 14.004 -1.327 1.00 0.00 C ATOM 305 NE ARG A 23 -10.003 14.167 -2.531 1.00 0.00 N ATOM 306 CZ ARG A 23 -10.504 14.504 -3.714 1.00 0.00 C ATOM 307 NH1 ARG A 23 -11.806 14.713 -3.851 1.00 0.00 N ATOM 308 NH2 ARG A 23 -9.701 14.633 -4.764 1.00 0.00 N ATOM 0 H ARG A 23 -9.966 11.568 2.256 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.116 12.039 0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.187 11.458 0.197 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.222 11.528 -1.215 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.389 13.780 0.766 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.975 13.690 -0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.674 13.371 -1.551 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.206 14.974 -1.019 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.997 14.014 -2.459 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.426 14.615 -3.047 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.188 14.972 -4.761 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.699 14.473 -4.662 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.087 14.892 -5.672 1.00 0.00 H new ATOM 322 N GLY A 24 -11.040 8.930 0.436 1.00 0.00 N ATOM 323 CA GLY A 24 -11.393 7.607 -0.046 1.00 0.00 C ATOM 324 C GLY A 24 -10.258 6.942 -0.799 1.00 0.00 C ATOM 325 O GLY A 24 -10.485 6.058 -1.624 1.00 0.00 O ATOM 0 H GLY A 24 -10.228 8.959 1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.681 6.981 0.799 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.263 7.682 -0.698 1.00 0.00 H new ATOM 329 N ARG A 25 -9.032 7.370 -0.516 1.00 0.00 N ATOM 330 CA ARG A 25 -7.857 6.812 -1.175 1.00 0.00 C ATOM 331 C ARG A 25 -7.168 5.785 -0.281 1.00 0.00 C ATOM 332 O ARG A 25 -7.066 5.971 0.932 1.00 0.00 O ATOM 333 CB ARG A 25 -6.874 7.926 -1.541 1.00 0.00 C ATOM 334 CG ARG A 25 -7.216 8.636 -2.841 1.00 0.00 C ATOM 335 CD ARG A 25 -6.489 9.968 -2.955 1.00 0.00 C ATOM 336 NE ARG A 25 -6.777 10.641 -4.219 1.00 0.00 N ATOM 337 CZ ARG A 25 -6.540 11.930 -4.436 1.00 0.00 C ATOM 338 NH1 ARG A 25 -6.016 12.680 -3.478 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.829 12.470 -5.613 1.00 0.00 N ATOM 0 H ARG A 25 -8.827 8.101 0.165 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.186 6.312 -2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.849 8.657 -0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.872 7.504 -1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.949 8.001 -3.685 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.292 8.801 -2.895 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.781 10.613 -2.126 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.415 9.804 -2.868 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.182 10.091 -4.977 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.794 12.268 -2.572 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.835 13.670 -3.647 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.234 11.895 -6.352 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.647 13.460 -5.779 1.00 0.00 H new ATOM 353 N LYS A 26 -6.698 4.702 -0.888 1.00 0.00 N ATOM 354 CA LYS A 26 -6.017 3.644 -0.149 1.00 0.00 C ATOM 355 C LYS A 26 -4.504 3.827 -0.205 1.00 0.00 C ATOM 356 O LYS A 26 -3.908 3.820 -1.282 1.00 0.00 O ATOM 357 CB LYS A 26 -6.397 2.273 -0.714 1.00 0.00 C ATOM 358 CG LYS A 26 -5.800 1.111 0.060 1.00 0.00 C ATOM 359 CD LYS A 26 -5.552 -0.089 -0.840 1.00 0.00 C ATOM 360 CE LYS A 26 -6.791 -0.965 -0.955 1.00 0.00 C ATOM 361 NZ LYS A 26 -7.803 -0.374 -1.876 1.00 0.00 N ATOM 0 H LYS A 26 -6.776 4.533 -1.891 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.333 3.702 0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.483 2.178 -0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.070 2.214 -1.752 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.862 1.422 0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.473 0.827 0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.254 0.253 -1.831 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.724 -0.677 -0.444 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.505 -1.953 -1.315 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.233 -1.101 0.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.703 -0.252 -1.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.467 0.551 -2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.945 -1.008 -2.688 1.00 0.00 H new ATOM 375 N TYR A 27 -3.889 3.990 0.960 1.00 0.00 N ATOM 376 CA TYR A 27 -2.445 4.177 1.043 1.00 0.00 C ATOM 377 C TYR A 27 -1.819 3.160 1.994 1.00 0.00 C ATOM 378 O TYR A 27 -2.432 2.758 2.983 1.00 0.00 O ATOM 379 CB TYR A 27 -2.119 5.596 1.509 1.00 0.00 C ATOM 380 CG TYR A 27 -2.448 5.847 2.964 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.754 6.097 3.366 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.455 5.835 3.934 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.061 6.327 4.694 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.751 6.063 5.264 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.056 6.309 5.639 1.00 0.00 C ATOM 386 OH TYR A 27 -3.356 6.539 6.962 1.00 0.00 O ATOM 0 H TYR A 27 -4.367 3.997 1.861 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.026 4.024 0.048 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.058 5.788 1.347 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.669 6.307 0.893 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.543 6.112 2.628 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.432 5.644 3.644 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.082 6.520 4.990 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.966 6.049 6.006 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.323 6.459 7.097 1.00 0.00 H new ATOM 396 N TYR A 28 -0.593 2.750 1.686 1.00 0.00 N ATOM 397 CA TYR A 28 0.118 1.781 2.511 1.00 0.00 C ATOM 398 C TYR A 28 1.162 2.469 3.385 1.00 0.00 C ATOM 399 O TYR A 28 1.852 3.387 2.940 1.00 0.00 O ATOM 400 CB TYR A 28 0.788 0.726 1.630 1.00 0.00 C ATOM 401 CG TYR A 28 -0.096 0.216 0.515 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.111 -0.699 0.770 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.083 0.648 -0.793 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.922 -1.168 -0.246 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.724 0.185 -1.815 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.724 -0.723 -1.536 1.00 0.00 C ATOM 407 OH TYR A 28 -2.529 -1.186 -2.551 1.00 0.00 O ATOM 0 H TYR A 28 -0.072 3.074 0.871 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.608 1.294 3.162 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.695 1.149 1.198 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.093 -0.115 2.253 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.268 -1.049 1.779 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.866 1.358 -1.015 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.706 -1.879 -0.031 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.572 0.532 -2.826 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.258 -0.773 -3.398 1.00 0.00 H new ATOM 417 N ILE A 29 1.273 2.018 4.630 1.00 0.00 N ATOM 418 CA ILE A 29 2.233 2.589 5.566 1.00 0.00 C ATOM 419 C ILE A 29 3.342 1.593 5.890 1.00 0.00 C ATOM 420 O ILE A 29 3.081 0.416 6.137 1.00 0.00 O ATOM 421 CB ILE A 29 1.552 3.025 6.876 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.403 3.992 6.581 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.565 3.667 7.811 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.701 3.953 7.615 1.00 0.00 C ATOM 0 H ILE A 29 0.710 1.259 5.014 1.00 0.00 H new ATOM 0 HA ILE A 29 2.663 3.465 5.081 1.00 0.00 H new ATOM 0 HB ILE A 29 1.142 2.142 7.367 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.799 5.006 6.522 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.017 3.756 5.603 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.068 3.970 8.733 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.353 2.950 8.042 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.001 4.542 7.329 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.481 4.663 7.341 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.123 2.949 7.659 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.295 4.218 8.591 1.00 0.00 H new ATOM 436 N ASP A 30 4.580 2.075 5.890 1.00 0.00 N ATOM 437 CA ASP A 30 5.730 1.229 6.187 1.00 0.00 C ATOM 438 C ASP A 30 6.294 1.544 7.569 1.00 0.00 C ATOM 439 O ASP A 30 6.982 2.547 7.756 1.00 0.00 O ATOM 440 CB ASP A 30 6.815 1.415 5.125 1.00 0.00 C ATOM 441 CG ASP A 30 7.890 0.349 5.203 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.785 -0.538 6.077 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.835 0.400 4.389 1.00 0.00 O ATOM 0 H ASP A 30 4.813 3.047 5.688 1.00 0.00 H new ATOM 0 HA ASP A 30 5.398 0.191 6.178 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.358 1.395 4.136 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.272 2.397 5.245 1.00 0.00 H new ATOM 448 N HIS A 31 5.996 0.680 8.535 1.00 0.00 N ATOM 449 CA HIS A 31 6.473 0.867 9.901 1.00 0.00 C ATOM 450 C HIS A 31 7.950 0.499 10.016 1.00 0.00 C ATOM 451 O HIS A 31 8.594 0.786 11.024 1.00 0.00 O ATOM 452 CB HIS A 31 5.647 0.022 10.871 1.00 0.00 C ATOM 453 CG HIS A 31 4.175 0.278 10.785 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.576 1.407 11.303 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.179 -0.456 10.236 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.274 1.355 11.077 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.008 0.234 10.430 1.00 0.00 N ATOM 0 H HIS A 31 5.427 -0.155 8.397 1.00 0.00 H new ATOM 0 HA HIS A 31 6.358 1.920 10.160 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.836 -1.033 10.672 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.983 0.220 11.889 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.061 2.164 11.785 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.286 -1.408 9.738 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.551 2.102 11.371 1.00 0.00 H new ATOM 465 N ASN A 32 8.478 -0.137 8.975 1.00 0.00 N ATOM 466 CA ASN A 32 9.878 -0.545 8.961 1.00 0.00 C ATOM 467 C ASN A 32 10.778 0.612 8.537 1.00 0.00 C ATOM 468 O ASN A 32 11.923 0.716 8.977 1.00 0.00 O ATOM 469 CB ASN A 32 10.075 -1.732 8.015 1.00 0.00 C ATOM 470 CG ASN A 32 8.974 -2.767 8.148 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.871 -3.453 9.165 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.144 -2.883 7.118 1.00 0.00 N ATOM 0 H ASN A 32 7.958 -0.381 8.132 1.00 0.00 H new ATOM 0 HA ASN A 32 10.154 -0.844 9.972 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.109 -1.372 6.987 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.037 -2.201 8.220 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.383 -3.562 7.150 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.267 -2.293 6.295 1.00 0.00 H new ATOM 479 N THR A 33 10.251 1.481 7.680 1.00 0.00 N ATOM 480 CA THR A 33 11.005 2.629 7.196 1.00 0.00 C ATOM 481 C THR A 33 10.289 3.934 7.522 1.00 0.00 C ATOM 482 O THR A 33 10.815 5.020 7.282 1.00 0.00 O ATOM 483 CB THR A 33 11.236 2.550 5.675 1.00 0.00 C ATOM 484 OG1 THR A 33 9.983 2.610 4.985 1.00 0.00 O ATOM 485 CG2 THR A 33 11.964 1.266 5.304 1.00 0.00 C ATOM 0 H THR A 33 9.304 1.411 7.307 1.00 0.00 H new ATOM 0 HA THR A 33 11.969 2.610 7.704 1.00 0.00 H new ATOM 0 HB THR A 33 11.854 3.398 5.379 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.834 1.770 4.503 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.116 1.233 4.225 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.930 1.237 5.808 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.368 0.407 5.613 1.00 0.00 H new ATOM 493 N ASN A 34 9.083 3.821 8.071 1.00 0.00 N ATOM 494 CA ASN A 34 8.294 4.994 8.430 1.00 0.00 C ATOM 495 C ASN A 34 8.014 5.857 7.205 1.00 0.00 C ATOM 496 O ASN A 34 8.243 7.068 7.219 1.00 0.00 O ATOM 497 CB ASN A 34 9.022 5.818 9.494 1.00 0.00 C ATOM 498 CG ASN A 34 8.674 5.381 10.904 1.00 0.00 C ATOM 499 OD1 ASN A 34 8.677 4.189 11.214 1.00 0.00 O ATOM 500 ND2 ASN A 34 8.370 6.345 11.764 1.00 0.00 N ATOM 0 H ASN A 34 8.632 2.930 8.277 1.00 0.00 H new ATOM 0 HA ASN A 34 7.342 4.651 8.835 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.098 5.729 9.345 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.769 6.871 9.370 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.126 6.112 12.726 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.381 7.319 11.463 1.00 0.00 H new ATOM 507 N THR A 35 7.518 5.228 6.144 1.00 0.00 N ATOM 508 CA THR A 35 7.207 5.938 4.909 1.00 0.00 C ATOM 509 C THR A 35 5.905 5.432 4.298 1.00 0.00 C ATOM 510 O THR A 35 5.512 4.284 4.509 1.00 0.00 O ATOM 511 CB THR A 35 8.339 5.789 3.876 1.00 0.00 C ATOM 512 OG1 THR A 35 8.743 4.418 3.784 1.00 0.00 O ATOM 513 CG2 THR A 35 9.534 6.651 4.255 1.00 0.00 C ATOM 0 H THR A 35 7.323 4.227 6.115 1.00 0.00 H new ATOM 0 HA THR A 35 7.098 6.991 5.167 1.00 0.00 H new ATOM 0 HB THR A 35 7.963 6.121 2.908 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.212 4.159 4.605 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.321 6.529 3.511 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.230 7.697 4.294 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.908 6.345 5.232 1.00 0.00 H new ATOM 521 N THR A 36 5.241 6.296 3.537 1.00 0.00 N ATOM 522 CA THR A 36 3.983 5.936 2.893 1.00 0.00 C ATOM 523 C THR A 36 4.178 5.694 1.401 1.00 0.00 C ATOM 524 O THR A 36 5.141 6.177 0.804 1.00 0.00 O ATOM 525 CB THR A 36 2.919 7.033 3.089 1.00 0.00 C ATOM 526 OG1 THR A 36 3.530 8.326 3.020 1.00 0.00 O ATOM 527 CG2 THR A 36 2.213 6.870 4.427 1.00 0.00 C ATOM 0 H THR A 36 5.553 7.249 3.351 1.00 0.00 H new ATOM 0 HA THR A 36 3.638 5.016 3.365 1.00 0.00 H new ATOM 0 HB THR A 36 2.180 6.938 2.293 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.847 9.018 3.144 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.467 7.656 4.543 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.724 5.897 4.464 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.942 6.941 5.234 1.00 0.00 H new ATOM 535 N HIS A 37 3.258 4.944 0.803 1.00 0.00 N ATOM 536 CA HIS A 37 3.328 4.639 -0.622 1.00 0.00 C ATOM 537 C HIS A 37 1.932 4.446 -1.206 1.00 0.00 C ATOM 538 O HIS A 37 1.146 3.641 -0.708 1.00 0.00 O ATOM 539 CB HIS A 37 4.168 3.382 -0.855 1.00 0.00 C ATOM 540 CG HIS A 37 5.556 3.479 -0.299 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.687 3.438 -1.086 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.991 3.616 0.976 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.758 3.545 -0.320 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.363 3.654 0.936 1.00 0.00 N ATOM 0 H HIS A 37 2.455 4.536 1.283 1.00 0.00 H new ATOM 0 HA HIS A 37 3.800 5.482 -1.126 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.663 2.528 -0.403 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.227 3.187 -1.926 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.374 3.683 1.860 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.782 3.544 -0.662 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.977 3.751 1.745 1.00 0.00 H new ATOM 552 N TRP A 38 1.631 5.192 -2.263 1.00 0.00 N ATOM 553 CA TRP A 38 0.328 5.104 -2.914 1.00 0.00 C ATOM 554 C TRP A 38 0.132 3.734 -3.555 1.00 0.00 C ATOM 555 O TRP A 38 -0.982 3.214 -3.599 1.00 0.00 O ATOM 556 CB TRP A 38 0.189 6.200 -3.972 1.00 0.00 C ATOM 557 CG TRP A 38 -0.007 7.566 -3.389 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.789 8.660 -3.577 1.00 0.00 C ATOM 559 CD2 TRP A 38 -1.066 7.984 -2.520 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.288 9.732 -2.879 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.850 9.344 -2.223 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.178 7.342 -1.968 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.703 10.070 -1.397 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -3.024 8.065 -1.148 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.783 9.417 -0.870 1.00 0.00 C ATOM 0 H TRP A 38 2.270 5.864 -2.687 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.441 5.243 -2.154 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.080 6.205 -4.599 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.655 5.965 -4.620 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.681 8.679 -4.185 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.697 10.666 -2.853 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.373 6.301 -2.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.519 11.112 -1.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.886 7.579 -0.714 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.464 9.954 -0.227 1.00 0.00 H new ATOM 576 N SER A 39 1.221 3.155 -4.049 1.00 0.00 N ATOM 577 CA SER A 39 1.167 1.847 -4.691 1.00 0.00 C ATOM 578 C SER A 39 1.682 0.760 -3.752 1.00 0.00 C ATOM 579 O SER A 39 2.390 1.042 -2.785 1.00 0.00 O ATOM 580 CB SER A 39 1.989 1.853 -5.980 1.00 0.00 C ATOM 581 OG SER A 39 3.126 2.690 -5.856 1.00 0.00 O ATOM 0 H SER A 39 2.152 3.571 -4.017 1.00 0.00 H new ATOM 0 HA SER A 39 0.126 1.632 -4.933 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.305 0.837 -6.218 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.369 2.196 -6.809 1.00 0.00 H new ATOM 0 HG SER A 39 3.636 2.675 -6.693 1.00 0.00 H new ATOM 587 N HIS A 40 1.317 -0.486 -4.043 1.00 0.00 N ATOM 588 CA HIS A 40 1.742 -1.617 -3.225 1.00 0.00 C ATOM 589 C HIS A 40 3.263 -1.738 -3.213 1.00 0.00 C ATOM 590 O HIS A 40 3.934 -1.541 -4.226 1.00 0.00 O ATOM 591 CB HIS A 40 1.120 -2.913 -3.748 1.00 0.00 C ATOM 592 CG HIS A 40 0.907 -3.946 -2.685 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.863 -4.877 -2.338 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.160 -4.189 -1.889 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.392 -5.651 -1.377 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.166 -5.254 -1.085 1.00 0.00 N ATOM 0 H HIS A 40 0.729 -0.737 -4.838 1.00 0.00 H new ATOM 0 HA HIS A 40 1.401 -1.444 -2.204 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.163 -2.684 -4.217 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.764 -3.328 -4.523 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.094 -3.647 -1.886 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.919 -6.469 -0.909 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.440 -5.670 -0.378 1.00 0.00 H new ATOM 604 N PRO A 41 3.821 -2.068 -2.038 1.00 0.00 N ATOM 605 CA PRO A 41 5.268 -2.222 -1.865 1.00 0.00 C ATOM 606 C PRO A 41 5.809 -3.455 -2.581 1.00 0.00 C ATOM 607 O PRO A 41 7.022 -3.627 -2.710 1.00 0.00 O ATOM 608 CB PRO A 41 5.431 -2.369 -0.350 1.00 0.00 C ATOM 609 CG PRO A 41 4.124 -2.907 0.121 1.00 0.00 C ATOM 610 CD PRO A 41 3.081 -2.318 -0.789 1.00 0.00 C ATOM 0 HA PRO A 41 5.820 -1.383 -2.287 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.249 -3.045 -0.104 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.657 -1.411 0.119 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.111 -3.996 0.076 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.939 -2.629 1.158 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.249 -3.005 -0.945 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.662 -1.399 -0.379 1.00 0.00 H new ATOM 618 N LEU A 42 4.904 -4.309 -3.046 1.00 0.00 N ATOM 619 CA LEU A 42 5.291 -5.527 -3.749 1.00 0.00 C ATOM 620 C LEU A 42 5.102 -5.369 -5.255 1.00 0.00 C ATOM 621 O LEU A 42 5.565 -6.197 -6.038 1.00 0.00 O ATOM 622 CB LEU A 42 4.472 -6.714 -3.243 1.00 0.00 C ATOM 623 CG LEU A 42 4.512 -6.963 -1.735 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.703 -8.199 -1.376 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.950 -7.108 -1.257 1.00 0.00 C ATOM 0 H LEU A 42 3.897 -4.180 -2.949 1.00 0.00 H new ATOM 0 HA LEU A 42 6.347 -5.712 -3.551 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.434 -6.566 -3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.822 -7.614 -3.749 1.00 0.00 H new ATOM 0 HG LEU A 42 4.067 -6.104 -1.233 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.743 -8.360 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.667 -8.058 -1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.118 -9.067 -1.888 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.960 -7.285 -0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.420 -7.949 -1.767 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.501 -6.194 -1.480 1.00 0.00 H new