USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 THR OG1 : rot -115:sc= 1.06 USER MOD Set 1.2: A 32 SER OG : rot 180:sc= -0.0567 USER MOD Set 2.1: A 19 LYS NZ :NH3+ 140:sc= 0.267 (180deg=-0.268) USER MOD Set 2.2: A 37 THR OG1 : rot 103:sc= 1.45 USER MOD Single : A 1 LEU N :NH3+ -133:sc= -0.625 (180deg=-2.83!) USER MOD Single : A 6 SER OG : rot 180:sc= -0.416 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.502 X(o=-0.5,f=-0.42) USER MOD Single : A 14 TYR OH : rot 30:sc= -0.426 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.011 X(o=-0.011,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0141) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.774 3.623 -7.864 1.00 0.00 N ATOM 2 CA LEU A 1 -11.783 2.780 -7.161 1.00 0.00 C ATOM 3 C LEU A 1 -12.424 2.110 -5.952 1.00 0.00 C ATOM 4 O LEU A 1 -13.368 2.646 -5.375 1.00 0.00 O ATOM 5 CB LEU A 1 -10.567 3.608 -6.715 1.00 0.00 C ATOM 6 CG LEU A 1 -9.573 4.000 -7.818 1.00 0.00 C ATOM 7 CD1 LEU A 1 -10.114 5.131 -8.677 1.00 0.00 C ATOM 8 CD2 LEU A 1 -8.236 4.389 -7.207 1.00 0.00 C ATOM 0 H1 LEU A 1 -12.728 3.434 -8.886 1.00 0.00 H new ATOM 0 H2 LEU A 1 -13.728 3.402 -7.514 1.00 0.00 H new ATOM 0 H3 LEU A 1 -12.564 4.626 -7.687 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.440 2.015 -7.857 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.929 4.520 -6.240 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.029 3.044 -5.953 1.00 0.00 H new ATOM 0 HG LEU A 1 -9.429 3.134 -8.463 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -9.385 5.383 -9.447 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -11.046 4.817 -9.148 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -10.300 6.005 -8.053 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.540 4.665 -7.999 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -8.376 5.236 -6.536 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.832 3.545 -6.647 1.00 0.00 H new ATOM 22 N PRO A 2 -11.916 0.916 -5.586 1.00 0.00 N ATOM 23 CA PRO A 2 -12.388 0.104 -4.452 1.00 0.00 C ATOM 24 C PRO A 2 -12.906 0.898 -3.246 1.00 0.00 C ATOM 25 O PRO A 2 -14.113 1.086 -3.101 1.00 0.00 O ATOM 26 CB PRO A 2 -11.129 -0.660 -4.090 1.00 0.00 C ATOM 27 CG PRO A 2 -10.512 -0.957 -5.411 1.00 0.00 C ATOM 28 CD PRO A 2 -10.817 0.226 -6.292 1.00 0.00 C ATOM 0 HA PRO A 2 -13.255 -0.499 -4.724 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.466 -0.066 -3.461 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.357 -1.572 -3.539 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.436 -1.103 -5.314 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.922 -1.874 -5.835 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.948 0.873 -6.408 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.118 -0.087 -7.292 1.00 0.00 H new ATOM 36 N ARG A 3 -12.004 1.350 -2.373 1.00 0.00 N ATOM 37 CA ARG A 3 -12.421 2.076 -1.176 1.00 0.00 C ATOM 38 C ARG A 3 -11.269 2.889 -0.564 1.00 0.00 C ATOM 39 O ARG A 3 -11.403 4.093 -0.347 1.00 0.00 O ATOM 40 CB ARG A 3 -13.044 1.116 -0.139 1.00 0.00 C ATOM 41 CG ARG A 3 -12.115 0.033 0.393 1.00 0.00 C ATOM 42 CD ARG A 3 -12.734 -0.699 1.575 1.00 0.00 C ATOM 43 NE ARG A 3 -12.785 0.144 2.771 1.00 0.00 N ATOM 44 CZ ARG A 3 -13.634 -0.033 3.786 1.00 0.00 C ATOM 45 NH1 ARG A 3 -14.507 -1.032 3.763 1.00 0.00 N ATOM 46 NH2 ARG A 3 -13.605 0.793 4.827 1.00 0.00 N ATOM 0 H ARG A 3 -10.996 1.228 -2.471 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.186 2.791 -1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -13.407 1.705 0.703 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.912 0.636 -0.590 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.892 -0.679 -0.401 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.168 0.480 0.696 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -13.742 -1.022 1.315 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.156 -1.598 1.789 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.126 0.920 2.833 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.532 -1.669 2.967 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -15.153 -1.163 4.541 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.934 1.561 4.850 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.253 0.659 5.603 1.00 0.00 H new ATOM 60 N ASP A 4 -10.137 2.241 -0.308 1.00 0.00 N ATOM 61 CA ASP A 4 -9.006 2.892 0.348 1.00 0.00 C ATOM 62 C ASP A 4 -7.847 3.084 -0.620 1.00 0.00 C ATOM 63 O ASP A 4 -6.829 3.676 -0.272 1.00 0.00 O ATOM 64 CB ASP A 4 -8.554 2.071 1.558 1.00 0.00 C ATOM 65 CG ASP A 4 -9.420 2.308 2.780 1.00 0.00 C ATOM 66 OD1 ASP A 4 -10.513 1.708 2.874 1.00 0.00 O ATOM 67 OD2 ASP A 4 -9.011 3.097 3.663 1.00 0.00 O ATOM 0 H ASP A 4 -9.977 1.262 -0.545 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.331 3.876 0.686 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.575 1.012 1.302 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.520 2.321 1.796 1.00 0.00 H new ATOM 72 N THR A 5 -8.014 2.592 -1.841 1.00 0.00 N ATOM 73 CA THR A 5 -6.999 2.736 -2.874 1.00 0.00 C ATOM 74 C THR A 5 -6.669 4.210 -3.120 1.00 0.00 C ATOM 75 O THR A 5 -5.501 4.607 -3.111 1.00 0.00 O ATOM 76 CB THR A 5 -7.482 2.106 -4.188 1.00 0.00 C ATOM 77 OG1 THR A 5 -8.128 0.857 -3.907 1.00 0.00 O ATOM 78 CG2 THR A 5 -6.319 1.887 -5.147 1.00 0.00 C ATOM 0 H THR A 5 -8.848 2.087 -2.140 1.00 0.00 H new ATOM 0 HA THR A 5 -6.101 2.224 -2.528 1.00 0.00 H new ATOM 0 HB THR A 5 -8.189 2.786 -4.663 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.614 0.125 -4.308 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.688 1.440 -6.070 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.847 2.844 -5.371 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.589 1.221 -4.687 1.00 0.00 H new ATOM 86 N SER A 6 -7.712 5.015 -3.307 1.00 0.00 N ATOM 87 CA SER A 6 -7.558 6.439 -3.586 1.00 0.00 C ATOM 88 C SER A 6 -6.909 7.154 -2.405 1.00 0.00 C ATOM 89 O SER A 6 -6.244 8.178 -2.564 1.00 0.00 O ATOM 90 CB SER A 6 -8.927 7.055 -3.878 1.00 0.00 C ATOM 91 OG SER A 6 -9.633 6.296 -4.848 1.00 0.00 O ATOM 0 H SER A 6 -8.682 4.701 -3.270 1.00 0.00 H new ATOM 0 HA SER A 6 -6.912 6.556 -4.456 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.509 7.107 -2.958 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.801 8.078 -4.233 1.00 0.00 H new ATOM 0 HG SER A 6 -10.505 6.710 -5.016 1.00 0.00 H new ATOM 97 N ARG A 7 -7.105 6.595 -1.224 1.00 0.00 N ATOM 98 CA ARG A 7 -6.548 7.150 -0.005 1.00 0.00 C ATOM 99 C ARG A 7 -5.029 7.069 -0.016 1.00 0.00 C ATOM 100 O ARG A 7 -4.343 8.069 0.202 1.00 0.00 O ATOM 101 CB ARG A 7 -7.121 6.390 1.189 1.00 0.00 C ATOM 102 CG ARG A 7 -6.431 6.666 2.510 1.00 0.00 C ATOM 103 CD ARG A 7 -7.145 5.940 3.635 1.00 0.00 C ATOM 104 NE ARG A 7 -6.538 6.196 4.934 1.00 0.00 N ATOM 105 CZ ARG A 7 -6.821 5.502 6.034 1.00 0.00 C ATOM 106 NH1 ARG A 7 -7.684 4.494 5.978 1.00 0.00 N ATOM 107 NH2 ARG A 7 -6.239 5.809 7.187 1.00 0.00 N ATOM 0 H ARG A 7 -7.653 5.746 -1.084 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.818 8.203 0.069 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.177 6.640 1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.065 5.321 0.982 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.391 6.342 2.460 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.422 7.738 2.707 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.190 6.249 3.658 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.134 4.868 3.437 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.856 6.951 5.005 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.129 4.252 5.093 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.902 3.962 6.820 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.572 6.579 7.232 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.459 5.275 8.027 1.00 0.00 H new ATOM 121 N CYS A 8 -4.510 5.889 -0.303 1.00 0.00 N ATOM 122 CA CYS A 8 -3.083 5.651 -0.269 1.00 0.00 C ATOM 123 C CYS A 8 -2.370 6.270 -1.463 1.00 0.00 C ATOM 124 O CYS A 8 -1.263 6.789 -1.329 1.00 0.00 O ATOM 125 CB CYS A 8 -2.845 4.159 -0.235 1.00 0.00 C ATOM 126 SG CYS A 8 -3.882 3.304 0.998 1.00 0.00 S ATOM 0 H CYS A 8 -5.065 5.074 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.674 6.124 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.044 3.742 -1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.795 3.968 -0.014 1.00 0.00 H new ATOM 131 N VAL A 9 -3.002 6.228 -2.630 1.00 0.00 N ATOM 132 CA VAL A 9 -2.406 6.817 -3.825 1.00 0.00 C ATOM 133 C VAL A 9 -2.471 8.341 -3.747 1.00 0.00 C ATOM 134 O VAL A 9 -1.780 9.051 -4.482 1.00 0.00 O ATOM 135 CB VAL A 9 -3.088 6.304 -5.118 1.00 0.00 C ATOM 136 CG1 VAL A 9 -4.541 6.737 -5.183 1.00 0.00 C ATOM 137 CG2 VAL A 9 -2.332 6.763 -6.355 1.00 0.00 C ATOM 0 H VAL A 9 -3.916 5.798 -2.775 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.361 6.509 -3.866 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.064 5.215 -5.092 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.992 6.362 -6.102 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.079 6.335 -4.324 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.597 7.825 -5.170 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.833 6.388 -7.248 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.307 7.852 -6.383 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.313 6.378 -6.322 1.00 0.00 H new ATOM 147 N GLY A 10 -3.299 8.834 -2.831 1.00 0.00 N ATOM 148 CA GLY A 10 -3.311 10.249 -2.523 1.00 0.00 C ATOM 149 C GLY A 10 -2.020 10.672 -1.855 1.00 0.00 C ATOM 150 O GLY A 10 -1.694 11.858 -1.797 1.00 0.00 O ATOM 0 H GLY A 10 -3.963 8.275 -2.296 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.455 10.822 -3.439 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.153 10.475 -1.869 1.00 0.00 H new ATOM 154 N TYR A 11 -1.289 9.689 -1.343 1.00 0.00 N ATOM 155 CA TYR A 11 0.041 9.913 -0.805 1.00 0.00 C ATOM 156 C TYR A 11 1.071 9.748 -1.925 1.00 0.00 C ATOM 157 O TYR A 11 1.036 10.483 -2.912 1.00 0.00 O ATOM 158 CB TYR A 11 0.318 8.949 0.362 1.00 0.00 C ATOM 159 CG TYR A 11 -0.502 9.239 1.600 1.00 0.00 C ATOM 160 CD1 TYR A 11 0.010 10.040 2.612 1.00 0.00 C ATOM 161 CD2 TYR A 11 -1.778 8.711 1.765 1.00 0.00 C ATOM 162 CE1 TYR A 11 -0.723 10.308 3.749 1.00 0.00 C ATOM 163 CE2 TYR A 11 -2.516 8.976 2.900 1.00 0.00 C ATOM 164 CZ TYR A 11 -1.985 9.774 3.888 1.00 0.00 C ATOM 165 OH TYR A 11 -2.717 10.037 5.022 1.00 0.00 O ATOM 0 H TYR A 11 -1.602 8.720 -1.291 1.00 0.00 H new ATOM 0 HA TYR A 11 0.113 10.927 -0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.116 7.929 0.034 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.376 8.998 0.618 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.999 10.460 2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.198 8.084 0.992 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.310 10.933 4.526 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.506 8.559 3.013 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.585 9.586 4.963 1.00 0.00 H new ATOM 175 N HIS A 12 1.967 8.776 -1.794 1.00 0.00 N ATOM 176 CA HIS A 12 3.000 8.527 -2.806 1.00 0.00 C ATOM 177 C HIS A 12 3.428 7.073 -2.737 1.00 0.00 C ATOM 178 O HIS A 12 4.111 6.672 -1.798 1.00 0.00 O ATOM 179 CB HIS A 12 4.252 9.402 -2.594 1.00 0.00 C ATOM 180 CG HIS A 12 4.002 10.874 -2.521 1.00 0.00 C ATOM 181 ND1 HIS A 12 4.031 11.707 -3.617 1.00 0.00 N ATOM 182 CD2 HIS A 12 3.731 11.663 -1.458 1.00 0.00 C ATOM 183 CE1 HIS A 12 3.790 12.946 -3.230 1.00 0.00 C ATOM 184 NE2 HIS A 12 3.604 12.945 -1.925 1.00 0.00 N ATOM 0 H HIS A 12 2.003 8.143 -0.995 1.00 0.00 H new ATOM 0 HA HIS A 12 2.567 8.773 -3.776 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.742 9.088 -1.672 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.951 9.209 -3.408 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.633 11.343 -0.431 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.752 13.813 -3.873 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.399 13.766 -1.355 1.00 0.00 H new ATOM 193 N GLY A 13 3.039 6.291 -3.722 1.00 0.00 N ATOM 194 CA GLY A 13 3.398 4.891 -3.732 1.00 0.00 C ATOM 195 C GLY A 13 2.484 4.089 -4.621 1.00 0.00 C ATOM 196 O GLY A 13 2.126 4.542 -5.711 1.00 0.00 O ATOM 0 H GLY A 13 2.480 6.598 -4.518 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.427 4.781 -4.074 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.356 4.497 -2.717 1.00 0.00 H new ATOM 200 N TYR A 14 2.085 2.911 -4.160 1.00 0.00 N ATOM 201 CA TYR A 14 1.238 2.037 -4.960 1.00 0.00 C ATOM 202 C TYR A 14 0.646 0.909 -4.129 1.00 0.00 C ATOM 203 O TYR A 14 0.993 0.726 -2.963 1.00 0.00 O ATOM 204 CB TYR A 14 2.011 1.471 -6.158 1.00 0.00 C ATOM 205 CG TYR A 14 3.271 0.702 -5.812 1.00 0.00 C ATOM 206 CD1 TYR A 14 4.453 1.362 -5.493 1.00 0.00 C ATOM 207 CD2 TYR A 14 3.283 -0.686 -5.829 1.00 0.00 C ATOM 208 CE1 TYR A 14 5.606 0.660 -5.200 1.00 0.00 C ATOM 209 CE2 TYR A 14 4.431 -1.393 -5.534 1.00 0.00 C ATOM 210 CZ TYR A 14 5.589 -0.715 -5.221 1.00 0.00 C ATOM 211 OH TYR A 14 6.734 -1.418 -4.936 1.00 0.00 O ATOM 0 H TYR A 14 2.332 2.541 -3.242 1.00 0.00 H new ATOM 0 HA TYR A 14 0.412 2.643 -5.333 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.347 0.814 -6.720 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.278 2.295 -6.819 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.470 2.442 -5.474 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.379 -1.222 -6.077 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.516 1.188 -4.956 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.422 -2.473 -5.548 1.00 0.00 H new ATOM 0 HH TYR A 14 7.287 -0.903 -4.312 1.00 0.00 H new ATOM 221 N CYS A 15 -0.256 0.164 -4.746 1.00 0.00 N ATOM 222 CA CYS A 15 -0.980 -0.906 -4.077 1.00 0.00 C ATOM 223 C CYS A 15 -0.564 -2.260 -4.631 1.00 0.00 C ATOM 224 O CYS A 15 -0.494 -2.440 -5.850 1.00 0.00 O ATOM 225 CB CYS A 15 -2.482 -0.706 -4.268 1.00 0.00 C ATOM 226 SG CYS A 15 -3.106 0.874 -3.604 1.00 0.00 S ATOM 0 H CYS A 15 -0.508 0.284 -5.727 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.742 -0.879 -3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.713 -0.759 -5.332 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.012 -1.527 -3.785 1.00 0.00 H new ATOM 231 N ILE A 16 -0.294 -3.210 -3.744 1.00 0.00 N ATOM 232 CA ILE A 16 0.131 -4.538 -4.160 1.00 0.00 C ATOM 233 C ILE A 16 -0.753 -5.606 -3.542 1.00 0.00 C ATOM 234 O ILE A 16 -1.384 -5.391 -2.508 1.00 0.00 O ATOM 235 CB ILE A 16 1.586 -4.842 -3.746 1.00 0.00 C ATOM 236 CG1 ILE A 16 1.687 -4.968 -2.224 1.00 0.00 C ATOM 237 CG2 ILE A 16 2.527 -3.769 -4.260 1.00 0.00 C ATOM 238 CD1 ILE A 16 3.059 -5.368 -1.729 1.00 0.00 C ATOM 0 H ILE A 16 -0.362 -3.085 -2.734 1.00 0.00 H new ATOM 0 HA ILE A 16 0.054 -4.552 -5.247 1.00 0.00 H new ATOM 0 HB ILE A 16 1.882 -5.791 -4.193 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.413 -4.015 -1.772 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.960 -5.704 -1.882 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.547 -4.004 -3.956 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.473 -3.728 -5.348 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.238 -2.803 -3.846 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.048 -5.436 -0.641 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.330 -6.336 -2.150 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.790 -4.621 -2.039 1.00 0.00 H new ATOM 250 N ARG A 17 -0.795 -6.752 -4.188 1.00 0.00 N ATOM 251 CA ARG A 17 -1.427 -7.925 -3.613 1.00 0.00 C ATOM 252 C ARG A 17 -0.402 -8.729 -2.816 1.00 0.00 C ATOM 253 O ARG A 17 0.157 -9.711 -3.302 1.00 0.00 O ATOM 254 CB ARG A 17 -2.068 -8.796 -4.710 1.00 0.00 C ATOM 255 CG ARG A 17 -1.440 -8.684 -6.107 1.00 0.00 C ATOM 256 CD ARG A 17 0.020 -9.131 -6.157 1.00 0.00 C ATOM 257 NE ARG A 17 0.957 -7.997 -6.154 1.00 0.00 N ATOM 258 CZ ARG A 17 2.201 -8.057 -5.674 1.00 0.00 C ATOM 259 NH1 ARG A 17 2.655 -9.170 -5.115 1.00 0.00 N ATOM 260 NH2 ARG A 17 2.991 -6.996 -5.753 1.00 0.00 N ATOM 0 H ARG A 17 -0.398 -6.899 -5.116 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.220 -7.599 -2.940 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.020 -9.838 -4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.123 -8.534 -4.785 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.020 -9.286 -6.807 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.507 -7.650 -6.445 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.229 -9.773 -5.302 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.183 -9.730 -7.053 1.00 0.00 H new ATOM 0 HE ARG A 17 0.636 -7.110 -6.543 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.052 -9.990 -5.049 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.607 -9.206 -4.751 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.648 -6.135 -6.180 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.942 -7.040 -5.387 1.00 0.00 H new ATOM 274 N SER A 18 -0.200 -8.313 -1.577 1.00 0.00 N ATOM 275 CA SER A 18 0.760 -8.934 -0.680 1.00 0.00 C ATOM 276 C SER A 18 0.745 -8.165 0.633 1.00 0.00 C ATOM 277 O SER A 18 0.411 -6.981 0.646 1.00 0.00 O ATOM 278 CB SER A 18 2.167 -8.909 -1.290 1.00 0.00 C ATOM 279 OG SER A 18 3.068 -9.708 -0.543 1.00 0.00 O ATOM 0 H SER A 18 -0.702 -7.528 -1.162 1.00 0.00 H new ATOM 0 HA SER A 18 0.489 -9.976 -0.513 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.126 -9.268 -2.318 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.532 -7.882 -1.325 1.00 0.00 H new ATOM 0 HG SER A 18 3.956 -9.674 -0.957 1.00 0.00 H new ATOM 285 N LYS A 19 1.090 -8.820 1.731 1.00 0.00 N ATOM 286 CA LYS A 19 1.081 -8.156 3.026 1.00 0.00 C ATOM 287 C LYS A 19 2.489 -7.729 3.423 1.00 0.00 C ATOM 288 O LYS A 19 2.711 -7.238 4.531 1.00 0.00 O ATOM 289 CB LYS A 19 0.471 -9.063 4.098 1.00 0.00 C ATOM 290 CG LYS A 19 -0.917 -9.569 3.739 1.00 0.00 C ATOM 291 CD LYS A 19 -1.890 -9.433 4.899 1.00 0.00 C ATOM 292 CE LYS A 19 -2.243 -7.977 5.173 1.00 0.00 C ATOM 293 NZ LYS A 19 -2.971 -7.351 4.035 1.00 0.00 N ATOM 0 H LYS A 19 1.376 -9.799 1.753 1.00 0.00 H new ATOM 0 HA LYS A 19 0.463 -7.262 2.944 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.130 -9.916 4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.419 -8.516 5.040 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.295 -9.013 2.881 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.855 -10.615 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.799 -9.992 4.678 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.453 -9.876 5.794 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.857 -7.917 6.072 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.331 -7.415 5.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.728 -6.739 4.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.309 -6.782 3.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.386 -8.094 3.437 1.00 0.00 H new ATOM 307 N VAL A 20 3.437 -7.926 2.515 1.00 0.00 N ATOM 308 CA VAL A 20 4.804 -7.475 2.726 1.00 0.00 C ATOM 309 C VAL A 20 5.229 -6.546 1.595 1.00 0.00 C ATOM 310 O VAL A 20 5.448 -6.981 0.464 1.00 0.00 O ATOM 311 CB VAL A 20 5.797 -8.654 2.820 1.00 0.00 C ATOM 312 CG1 VAL A 20 7.216 -8.141 3.026 1.00 0.00 C ATOM 313 CG2 VAL A 20 5.407 -9.600 3.944 1.00 0.00 C ATOM 0 H VAL A 20 3.282 -8.397 1.623 1.00 0.00 H new ATOM 0 HA VAL A 20 4.824 -6.941 3.676 1.00 0.00 H new ATOM 0 HB VAL A 20 5.760 -9.206 1.881 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.902 -8.985 3.090 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.499 -7.506 2.186 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.264 -7.564 3.949 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.121 -10.423 3.991 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.411 -9.061 4.891 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.409 -9.996 3.757 1.00 0.00 H new ATOM 323 N CYS A 21 5.337 -5.269 1.910 1.00 0.00 N ATOM 324 CA CYS A 21 5.698 -4.264 0.926 1.00 0.00 C ATOM 325 C CYS A 21 7.198 -4.258 0.660 1.00 0.00 C ATOM 326 O CYS A 21 8.005 -4.349 1.588 1.00 0.00 O ATOM 327 CB CYS A 21 5.247 -2.883 1.398 1.00 0.00 C ATOM 328 SG CYS A 21 3.444 -2.630 1.302 1.00 0.00 S ATOM 0 H CYS A 21 5.178 -4.900 2.848 1.00 0.00 H new ATOM 0 HA CYS A 21 5.192 -4.512 -0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.571 -2.737 2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.745 -2.122 0.796 1.00 0.00 H new ATOM 333 N PRO A 22 7.584 -4.177 -0.624 1.00 0.00 N ATOM 334 CA PRO A 22 8.985 -4.042 -1.023 1.00 0.00 C ATOM 335 C PRO A 22 9.573 -2.732 -0.531 1.00 0.00 C ATOM 336 O PRO A 22 8.880 -1.721 -0.464 1.00 0.00 O ATOM 337 CB PRO A 22 8.944 -4.050 -2.548 1.00 0.00 C ATOM 338 CG PRO A 22 7.538 -3.719 -2.911 1.00 0.00 C ATOM 339 CD PRO A 22 6.679 -4.210 -1.784 1.00 0.00 C ATOM 0 HA PRO A 22 9.604 -4.836 -0.605 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.639 -3.320 -2.963 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.232 -5.024 -2.943 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.416 -2.645 -3.052 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.257 -4.197 -3.849 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.810 -3.570 -1.633 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.305 -5.216 -1.973 1.00 0.00 H new ATOM 347 N LYS A 23 10.846 -2.743 -0.192 1.00 0.00 N ATOM 348 CA LYS A 23 11.478 -1.558 0.355 1.00 0.00 C ATOM 349 C LYS A 23 12.082 -0.690 -0.747 1.00 0.00 C ATOM 350 O LYS A 23 12.468 -1.184 -1.806 1.00 0.00 O ATOM 351 CB LYS A 23 12.539 -1.927 1.402 1.00 0.00 C ATOM 352 CG LYS A 23 11.958 -2.310 2.762 1.00 0.00 C ATOM 353 CD LYS A 23 11.082 -3.554 2.689 1.00 0.00 C ATOM 354 CE LYS A 23 10.385 -3.839 4.011 1.00 0.00 C ATOM 355 NZ LYS A 23 11.329 -4.296 5.062 1.00 0.00 N ATOM 0 H LYS A 23 11.460 -3.552 -0.284 1.00 0.00 H new ATOM 0 HA LYS A 23 10.703 -0.975 0.852 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.134 -2.759 1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.217 -1.083 1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 23 12.772 -2.483 3.466 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.371 -1.478 3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.335 -3.426 1.906 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.693 -4.412 2.409 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.875 -2.938 4.351 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.620 -4.600 3.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.807 -4.477 5.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.797 -5.171 4.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.045 -3.561 5.229 1.00 0.00 H new ATOM 369 N PRO A 24 12.143 0.621 -0.504 1.00 0.00 N ATOM 370 CA PRO A 24 11.629 1.198 0.726 1.00 0.00 C ATOM 371 C PRO A 24 10.165 1.622 0.614 1.00 0.00 C ATOM 372 O PRO A 24 9.828 2.569 -0.095 1.00 0.00 O ATOM 373 CB PRO A 24 12.535 2.408 0.895 1.00 0.00 C ATOM 374 CG PRO A 24 12.821 2.863 -0.501 1.00 0.00 C ATOM 375 CD PRO A 24 12.738 1.640 -1.381 1.00 0.00 C ATOM 0 HA PRO A 24 11.638 0.499 1.563 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.047 3.191 1.475 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.452 2.146 1.422 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.100 3.617 -0.818 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.809 3.319 -0.565 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.121 1.821 -2.261 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.722 1.336 -1.738 1.00 0.00 H new ATOM 383 N PHE A 25 9.314 0.929 1.355 1.00 0.00 N ATOM 384 CA PHE A 25 7.903 1.264 1.462 1.00 0.00 C ATOM 385 C PHE A 25 7.360 0.715 2.771 1.00 0.00 C ATOM 386 O PHE A 25 7.938 -0.210 3.350 1.00 0.00 O ATOM 387 CB PHE A 25 7.092 0.690 0.289 1.00 0.00 C ATOM 388 CG PHE A 25 7.226 1.461 -0.997 1.00 0.00 C ATOM 389 CD1 PHE A 25 6.472 2.600 -1.203 1.00 0.00 C ATOM 390 CD2 PHE A 25 8.098 1.051 -1.995 1.00 0.00 C ATOM 391 CE1 PHE A 25 6.575 3.322 -2.372 1.00 0.00 C ATOM 392 CE2 PHE A 25 8.211 1.771 -3.170 1.00 0.00 C ATOM 393 CZ PHE A 25 7.447 2.908 -3.359 1.00 0.00 C ATOM 0 H PHE A 25 9.585 0.113 1.903 1.00 0.00 H new ATOM 0 HA PHE A 25 7.807 2.349 1.434 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.406 -0.339 0.116 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.040 0.659 0.572 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.790 2.930 -0.434 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.694 0.162 -1.853 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.976 4.209 -2.516 1.00 0.00 H new ATOM 0 HE2 PHE A 25 8.895 1.446 -3.940 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.532 3.471 -4.277 1.00 0.00 H new ATOM 403 N ALA A 26 6.267 1.287 3.237 1.00 0.00 N ATOM 404 CA ALA A 26 5.648 0.851 4.475 1.00 0.00 C ATOM 405 C ALA A 26 4.241 0.347 4.214 1.00 0.00 C ATOM 406 O ALA A 26 3.560 0.833 3.309 1.00 0.00 O ATOM 407 CB ALA A 26 5.625 1.990 5.480 1.00 0.00 C ATOM 0 H ALA A 26 5.787 2.059 2.775 1.00 0.00 H new ATOM 0 HA ALA A 26 6.236 0.032 4.890 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.158 1.650 6.404 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.645 2.314 5.686 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.055 2.824 5.071 1.00 0.00 H new ATOM 413 N ALA A 27 3.815 -0.632 5.001 1.00 0.00 N ATOM 414 CA ALA A 27 2.478 -1.193 4.876 1.00 0.00 C ATOM 415 C ALA A 27 1.444 -0.220 5.428 1.00 0.00 C ATOM 416 O ALA A 27 1.118 -0.242 6.618 1.00 0.00 O ATOM 417 CB ALA A 27 2.395 -2.532 5.590 1.00 0.00 C ATOM 0 H ALA A 27 4.380 -1.056 5.737 1.00 0.00 H new ATOM 0 HA ALA A 27 2.265 -1.358 3.820 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.389 -2.938 5.487 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.112 -3.224 5.149 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.625 -2.396 6.647 1.00 0.00 H new ATOM 423 N PHE A 28 0.951 0.642 4.559 1.00 0.00 N ATOM 424 CA PHE A 28 -0.014 1.658 4.935 1.00 0.00 C ATOM 425 C PHE A 28 -1.424 1.064 4.918 1.00 0.00 C ATOM 426 O PHE A 28 -2.092 1.046 3.884 1.00 0.00 O ATOM 427 CB PHE A 28 0.108 2.860 3.973 1.00 0.00 C ATOM 428 CG PHE A 28 -0.662 4.091 4.379 1.00 0.00 C ATOM 429 CD1 PHE A 28 0.005 5.213 4.850 1.00 0.00 C ATOM 430 CD2 PHE A 28 -2.042 4.132 4.285 1.00 0.00 C ATOM 431 CE1 PHE A 28 -0.691 6.344 5.220 1.00 0.00 C ATOM 432 CE2 PHE A 28 -2.744 5.261 4.654 1.00 0.00 C ATOM 433 CZ PHE A 28 -2.069 6.369 5.122 1.00 0.00 C ATOM 0 H PHE A 28 1.208 0.658 3.572 1.00 0.00 H new ATOM 0 HA PHE A 28 0.187 2.009 5.947 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.161 3.125 3.880 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.231 2.549 2.985 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.082 5.200 4.928 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.577 3.269 3.918 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.160 7.210 5.586 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.821 5.277 4.576 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.616 7.254 5.411 1.00 0.00 H new ATOM 443 N GLY A 29 -1.845 0.531 6.064 1.00 0.00 N ATOM 444 CA GLY A 29 -3.197 0.026 6.218 1.00 0.00 C ATOM 445 C GLY A 29 -3.582 -0.978 5.153 1.00 0.00 C ATOM 446 O GLY A 29 -2.932 -2.011 4.993 1.00 0.00 O ATOM 0 H GLY A 29 -1.264 0.440 6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.295 -0.439 7.199 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.896 0.862 6.190 1.00 0.00 H new ATOM 450 N THR A 30 -4.633 -0.660 4.415 1.00 0.00 N ATOM 451 CA THR A 30 -5.139 -1.532 3.374 1.00 0.00 C ATOM 452 C THR A 30 -5.586 -0.744 2.161 1.00 0.00 C ATOM 453 O THR A 30 -6.197 0.317 2.274 1.00 0.00 O ATOM 454 CB THR A 30 -6.313 -2.380 3.882 1.00 0.00 C ATOM 455 OG1 THR A 30 -7.209 -1.575 4.663 1.00 0.00 O ATOM 456 CG2 THR A 30 -5.809 -3.543 4.710 1.00 0.00 C ATOM 0 H THR A 30 -5.157 0.209 4.522 1.00 0.00 H new ATOM 0 HA THR A 30 -4.318 -2.190 3.088 1.00 0.00 H new ATOM 0 HB THR A 30 -6.851 -2.772 3.019 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.954 -2.128 4.979 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.655 -4.133 5.062 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.159 -4.169 4.100 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.250 -3.165 5.566 1.00 0.00 H new ATOM 464 N CYS A 31 -5.249 -1.280 1.010 1.00 0.00 N ATOM 465 CA CYS A 31 -5.692 -0.768 -0.269 1.00 0.00 C ATOM 466 C CYS A 31 -6.954 -1.496 -0.657 1.00 0.00 C ATOM 467 O CYS A 31 -7.604 -2.060 0.215 1.00 0.00 O ATOM 468 CB CYS A 31 -4.611 -0.943 -1.333 1.00 0.00 C ATOM 469 SG CYS A 31 -3.486 0.482 -1.489 1.00 0.00 S ATOM 0 H CYS A 31 -4.647 -2.100 0.934 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.891 0.301 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.025 -1.831 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.089 -1.122 -2.296 1.00 0.00 H new ATOM 474 N SER A 32 -7.293 -1.454 -1.948 1.00 0.00 N ATOM 475 CA SER A 32 -8.513 -2.040 -2.487 1.00 0.00 C ATOM 476 C SER A 32 -9.099 -3.135 -1.597 1.00 0.00 C ATOM 477 O SER A 32 -8.562 -4.246 -1.502 1.00 0.00 O ATOM 478 CB SER A 32 -8.202 -2.609 -3.863 1.00 0.00 C ATOM 479 OG SER A 32 -7.453 -1.678 -4.634 1.00 0.00 O ATOM 0 H SER A 32 -6.714 -1.003 -2.657 1.00 0.00 H new ATOM 0 HA SER A 32 -9.265 -1.253 -2.542 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.641 -3.538 -3.760 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.130 -2.853 -4.379 1.00 0.00 H new ATOM 0 HG SER A 32 -7.261 -2.062 -5.515 1.00 0.00 H new ATOM 485 N TRP A 33 -10.207 -2.779 -0.947 1.00 0.00 N ATOM 486 CA TRP A 33 -10.916 -3.662 -0.033 1.00 0.00 C ATOM 487 C TRP A 33 -10.023 -4.059 1.144 1.00 0.00 C ATOM 488 O TRP A 33 -9.570 -3.191 1.889 1.00 0.00 O ATOM 489 CB TRP A 33 -11.455 -4.866 -0.803 1.00 0.00 C ATOM 490 CG TRP A 33 -12.187 -4.434 -2.038 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.882 -4.744 -3.333 1.00 0.00 C ATOM 492 CD2 TRP A 33 -13.310 -3.548 -2.091 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.780 -4.141 -4.184 1.00 0.00 N ATOM 494 CE2 TRP A 33 -13.664 -3.399 -3.443 1.00 0.00 C ATOM 495 CE3 TRP A 33 -14.060 -2.880 -1.122 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -14.734 -2.606 -3.848 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -15.117 -2.091 -1.524 1.00 0.00 C ATOM 498 CH2 TRP A 33 -15.446 -1.962 -2.878 1.00 0.00 C ATOM 0 H TRP A 33 -10.638 -1.860 -1.044 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.769 -3.138 0.398 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.631 -5.525 -1.077 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -12.124 -5.441 -0.163 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -11.058 -5.370 -3.643 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -12.787 -4.231 -5.200 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -13.817 -2.979 -0.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -14.991 -2.504 -4.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -15.700 -1.565 -0.783 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -16.282 -1.339 -3.162 1.00 0.00 H new ATOM 509 N ARG A 34 -9.777 -5.344 1.332 1.00 0.00 N ATOM 510 CA ARG A 34 -8.800 -5.783 2.324 1.00 0.00 C ATOM 511 C ARG A 34 -7.853 -6.790 1.696 1.00 0.00 C ATOM 512 O ARG A 34 -7.266 -7.632 2.372 1.00 0.00 O ATOM 513 CB ARG A 34 -9.480 -6.372 3.565 1.00 0.00 C ATOM 514 CG ARG A 34 -10.365 -7.576 3.284 1.00 0.00 C ATOM 515 CD ARG A 34 -10.936 -8.158 4.569 1.00 0.00 C ATOM 516 NE ARG A 34 -11.713 -7.176 5.325 1.00 0.00 N ATOM 517 CZ ARG A 34 -12.346 -7.441 6.468 1.00 0.00 C ATOM 518 NH1 ARG A 34 -12.318 -8.664 6.984 1.00 0.00 N ATOM 519 NH2 ARG A 34 -13.011 -6.482 7.096 1.00 0.00 N ATOM 0 H ARG A 34 -10.233 -6.098 0.819 1.00 0.00 H new ATOM 0 HA ARG A 34 -8.231 -4.914 2.654 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.712 -6.660 4.283 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -10.082 -5.596 4.037 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -11.180 -7.284 2.622 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.788 -8.339 2.762 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.569 -9.012 4.329 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.121 -8.530 5.190 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.774 -6.228 4.954 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.810 -9.408 6.506 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.805 -8.860 7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -13.039 -5.540 6.705 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.495 -6.686 7.970 1.00 0.00 H new ATOM 533 N GLN A 35 -7.713 -6.684 0.388 1.00 0.00 N ATOM 534 CA GLN A 35 -6.948 -7.645 -0.384 1.00 0.00 C ATOM 535 C GLN A 35 -5.554 -7.123 -0.670 1.00 0.00 C ATOM 536 O GLN A 35 -4.574 -7.868 -0.636 1.00 0.00 O ATOM 537 CB GLN A 35 -7.672 -7.923 -1.692 1.00 0.00 C ATOM 538 CG GLN A 35 -9.082 -8.433 -1.487 1.00 0.00 C ATOM 539 CD GLN A 35 -9.113 -9.873 -1.018 1.00 0.00 C ATOM 540 OE1 GLN A 35 -9.160 -10.800 -1.828 1.00 0.00 O ATOM 541 NE2 GLN A 35 -9.078 -10.073 0.288 1.00 0.00 N ATOM 0 H GLN A 35 -8.124 -5.933 -0.167 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.854 -8.565 0.193 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.704 -7.009 -2.285 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.106 -8.656 -2.266 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.590 -7.805 -0.755 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.636 -8.346 -2.422 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.039 -9.277 0.925 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.090 -11.023 0.659 1.00 0.00 H new ATOM 550 N LYS A 36 -5.466 -5.837 -0.952 1.00 0.00 N ATOM 551 CA LYS A 36 -4.201 -5.239 -1.314 1.00 0.00 C ATOM 552 C LYS A 36 -3.700 -4.370 -0.172 1.00 0.00 C ATOM 553 O LYS A 36 -4.493 -3.762 0.542 1.00 0.00 O ATOM 554 CB LYS A 36 -4.347 -4.403 -2.591 1.00 0.00 C ATOM 555 CG LYS A 36 -5.300 -4.999 -3.615 1.00 0.00 C ATOM 556 CD LYS A 36 -5.302 -4.194 -4.901 1.00 0.00 C ATOM 557 CE LYS A 36 -4.236 -4.671 -5.872 1.00 0.00 C ATOM 558 NZ LYS A 36 -4.627 -5.938 -6.551 1.00 0.00 N ATOM 0 H LYS A 36 -6.255 -5.190 -0.937 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.478 -6.032 -1.505 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.696 -3.406 -2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.365 -4.284 -3.049 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.011 -6.028 -3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.308 -5.030 -3.202 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.282 -4.267 -5.373 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.137 -3.141 -4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.056 -3.899 -6.620 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.299 -4.821 -5.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.912 -6.184 -7.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.692 -6.702 -5.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.550 -5.813 -7.013 1.00 0.00 H new ATOM 572 N THR A 37 -2.397 -4.337 0.014 1.00 0.00 N ATOM 573 CA THR A 37 -1.791 -3.494 1.030 1.00 0.00 C ATOM 574 C THR A 37 -1.221 -2.241 0.368 1.00 0.00 C ATOM 575 O THR A 37 -0.754 -2.303 -0.775 1.00 0.00 O ATOM 576 CB THR A 37 -0.675 -4.254 1.775 1.00 0.00 C ATOM 577 OG1 THR A 37 -1.171 -5.526 2.220 1.00 0.00 O ATOM 578 CG2 THR A 37 -0.168 -3.461 2.972 1.00 0.00 C ATOM 0 H THR A 37 -1.731 -4.887 -0.528 1.00 0.00 H new ATOM 0 HA THR A 37 -2.552 -3.211 1.757 1.00 0.00 H new ATOM 0 HB THR A 37 0.155 -4.398 1.084 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.837 -6.232 1.629 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.618 -4.024 3.475 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.231 -2.505 2.633 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.990 -3.285 3.666 1.00 0.00 H new ATOM 586 N CYS A 38 -1.287 -1.105 1.052 1.00 0.00 N ATOM 587 CA CYS A 38 -0.772 0.128 0.493 1.00 0.00 C ATOM 588 C CYS A 38 0.715 0.256 0.771 1.00 0.00 C ATOM 589 O CYS A 38 1.150 0.127 1.913 1.00 0.00 O ATOM 590 CB CYS A 38 -1.505 1.310 1.096 1.00 0.00 C ATOM 591 SG CYS A 38 -3.314 1.229 0.937 1.00 0.00 S ATOM 0 H CYS A 38 -1.689 -1.017 1.985 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.929 0.114 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.248 1.381 2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.151 2.224 0.619 1.00 0.00 H new ATOM 596 N CYS A 39 1.487 0.502 -0.269 1.00 0.00 N ATOM 597 CA CYS A 39 2.919 0.663 -0.125 1.00 0.00 C ATOM 598 C CYS A 39 3.318 2.101 -0.411 1.00 0.00 C ATOM 599 O CYS A 39 3.272 2.553 -1.557 1.00 0.00 O ATOM 600 CB CYS A 39 3.649 -0.292 -1.066 1.00 0.00 C ATOM 601 SG CYS A 39 3.185 -2.037 -0.824 1.00 0.00 S ATOM 0 H CYS A 39 1.145 0.595 -1.225 1.00 0.00 H new ATOM 0 HA CYS A 39 3.200 0.425 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.439 -0.007 -2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.724 -0.185 -0.919 1.00 0.00 H new ATOM 606 N VAL A 40 3.683 2.819 0.642 1.00 0.00 N ATOM 607 CA VAL A 40 4.104 4.207 0.525 1.00 0.00 C ATOM 608 C VAL A 40 5.317 4.469 1.414 1.00 0.00 C ATOM 609 O VAL A 40 5.375 3.898 2.525 1.00 0.00 O ATOM 610 CB VAL A 40 2.969 5.190 0.887 1.00 0.00 C ATOM 611 CG1 VAL A 40 1.913 5.223 -0.203 1.00 0.00 C ATOM 612 CG2 VAL A 40 2.329 4.807 2.199 1.00 0.00 C ATOM 613 OXT VAL A 40 6.207 5.240 0.999 1.00 0.00 O ATOM 0 H VAL A 40 3.696 2.458 1.596 1.00 0.00 H new ATOM 0 HA VAL A 40 4.371 4.377 -0.518 1.00 0.00 H new ATOM 0 HB VAL A 40 3.409 6.183 0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.125 5.922 0.075 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.368 5.543 -1.141 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.487 4.227 -0.328 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.532 5.513 2.435 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.913 3.803 2.121 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.079 4.829 2.990 1.00 0.00 H new TER 623 VAL A 40