USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 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 23 TYR OH : rot -140:sc= 0.602 USER MOD Set 1.2: A 32 TYR OH : rot 67:sc= 1.36 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 1.01 (180deg=0.0911) USER MOD Single : A 5 HIS : no HD1:sc= -0.301 X(o=-0.3,f=0) USER MOD Single : A 7 SER OG : rot -54:sc= 1.23 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -5.48 K(o=-5.5,f=-8.4!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.01! C(o=-2!,f=-2.7!) USER MOD Single : A 35 LYS NZ :NH3+ -174:sc= -0.897 (180deg=-0.987) USER MOD Single : A 38 THR OG1 : rot 171:sc= -0.889 USER MOD Single : A 40 MET CE :methyl 172:sc= 0 (180deg=-0.0676) USER MOD Single : A 41 ASN : amide:sc=-0.00312 X(o=-0.0031,f=-0.12) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.539 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.696 -4.318 2.877 1.00 0.00 N ATOM 2 CA CYS A 1 -11.367 -3.654 2.978 1.00 0.00 C ATOM 3 C CYS A 1 -10.890 -3.178 1.608 1.00 0.00 C ATOM 4 O CYS A 1 -11.685 -3.038 0.679 1.00 0.00 O ATOM 5 CB CYS A 1 -10.341 -4.630 3.583 1.00 0.00 C ATOM 6 SG CYS A 1 -11.028 -6.198 4.218 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.766 -5.066 3.596 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.447 -3.616 3.033 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.804 -4.736 1.931 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.465 -2.784 3.627 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.594 -4.862 2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.821 -4.125 4.397 1.00 0.00 H new ATOM 11 N VAL A 2 -9.586 -2.940 1.488 1.00 0.00 N ATOM 12 CA VAL A 2 -9.004 -2.490 0.230 1.00 0.00 C ATOM 13 C VAL A 2 -8.514 -3.674 -0.584 1.00 0.00 C ATOM 14 O VAL A 2 -8.405 -4.788 -0.073 1.00 0.00 O ATOM 15 CB VAL A 2 -7.834 -1.511 0.461 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.554 -0.704 -0.797 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.125 -0.589 1.637 1.00 0.00 C ATOM 0 H VAL A 2 -8.914 -3.052 2.247 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.788 -1.968 -0.318 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.944 -2.094 0.699 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.726 -0.020 -0.613 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.293 -1.379 -1.612 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.442 -0.134 -1.069 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.287 0.092 1.781 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.029 -0.014 1.434 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.268 -1.184 2.539 1.00 0.00 H new ATOM 27 N ARG A 3 -8.234 -3.435 -1.856 1.00 0.00 N ATOM 28 CA ARG A 3 -7.774 -4.496 -2.733 1.00 0.00 C ATOM 29 C ARG A 3 -6.297 -4.801 -2.497 1.00 0.00 C ATOM 30 O ARG A 3 -5.697 -4.303 -1.546 1.00 0.00 O ATOM 31 CB ARG A 3 -8.014 -4.116 -4.196 1.00 0.00 C ATOM 32 CG ARG A 3 -9.466 -4.253 -4.630 1.00 0.00 C ATOM 33 CD ARG A 3 -10.193 -2.919 -4.571 1.00 0.00 C ATOM 34 NE ARG A 3 -11.634 -3.088 -4.399 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.446 -3.548 -5.349 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.961 -3.888 -6.538 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.743 -3.668 -5.110 1.00 0.00 N ATOM 0 H ARG A 3 -8.317 -2.521 -2.300 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.344 -5.396 -2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.692 -3.087 -4.353 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.392 -4.745 -4.833 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.508 -4.647 -5.646 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.972 -4.973 -3.988 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.797 -2.326 -3.747 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.000 -2.360 -5.487 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.042 -2.839 -3.498 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.963 -3.797 -6.727 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.587 -4.240 -7.262 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.120 -3.408 -4.198 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.365 -4.020 -5.837 1.00 0.00 H new ATOM 51 N LEU A 4 -5.718 -5.629 -3.362 1.00 0.00 N ATOM 52 CA LEU A 4 -4.319 -6.011 -3.242 1.00 0.00 C ATOM 53 C LEU A 4 -3.400 -4.827 -3.507 1.00 0.00 C ATOM 54 O LEU A 4 -2.345 -4.696 -2.887 1.00 0.00 O ATOM 55 CB LEU A 4 -4.009 -7.133 -4.228 1.00 0.00 C ATOM 56 CG LEU A 4 -2.560 -7.608 -4.217 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.275 -8.430 -2.972 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.250 -8.409 -5.473 1.00 0.00 C ATOM 0 H LEU A 4 -6.201 -6.049 -4.156 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.145 -6.355 -2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.657 -7.981 -4.008 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.258 -6.794 -5.233 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.912 -6.732 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.236 -8.759 -2.983 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.453 -7.821 -2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.931 -9.300 -2.952 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.212 -8.739 -5.447 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.906 -9.278 -5.521 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.410 -7.784 -6.352 1.00 0.00 H new ATOM 70 N HIS A 5 -3.807 -3.969 -4.431 1.00 0.00 N ATOM 71 CA HIS A 5 -3.028 -2.798 -4.778 1.00 0.00 C ATOM 72 C HIS A 5 -3.916 -1.692 -5.332 1.00 0.00 C ATOM 73 O HIS A 5 -3.823 -1.332 -6.506 1.00 0.00 O ATOM 74 CB HIS A 5 -1.935 -3.159 -5.790 1.00 0.00 C ATOM 75 CG HIS A 5 -2.391 -4.107 -6.854 1.00 0.00 C ATOM 76 ND1 HIS A 5 -1.572 -5.073 -7.402 1.00 0.00 N ATOM 77 CD2 HIS A 5 -3.589 -4.237 -7.472 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.247 -5.754 -8.313 1.00 0.00 C ATOM 79 NE2 HIS A 5 -3.472 -5.267 -8.372 1.00 0.00 N ATOM 0 H HIS A 5 -4.677 -4.066 -4.954 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.555 -2.430 -3.868 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.572 -2.245 -6.261 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.092 -3.601 -5.259 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.472 -3.642 -7.291 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.861 -6.569 -8.907 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.213 -5.602 -8.988 1.00 0.00 H new ATOM 88 N GLU A 6 -4.774 -1.152 -4.475 1.00 0.00 N ATOM 89 CA GLU A 6 -5.681 -0.082 -4.865 1.00 0.00 C ATOM 90 C GLU A 6 -5.785 0.966 -3.762 1.00 0.00 C ATOM 91 O GLU A 6 -5.466 0.694 -2.604 1.00 0.00 O ATOM 92 CB GLU A 6 -7.067 -0.646 -5.181 1.00 0.00 C ATOM 93 CG GLU A 6 -8.000 0.359 -5.835 1.00 0.00 C ATOM 94 CD GLU A 6 -8.893 1.064 -4.833 1.00 0.00 C ATOM 95 OE1 GLU A 6 -9.310 0.414 -3.851 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.174 2.265 -5.029 1.00 0.00 O ATOM 0 H GLU A 6 -4.860 -1.440 -3.500 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.280 0.393 -5.760 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.957 -1.508 -5.839 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.523 -1.005 -4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.410 1.100 -6.374 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.620 -0.152 -6.572 1.00 0.00 H new ATOM 103 N SER A 7 -6.231 2.163 -4.127 1.00 0.00 N ATOM 104 CA SER A 7 -6.376 3.247 -3.164 1.00 0.00 C ATOM 105 C SER A 7 -7.393 2.883 -2.088 1.00 0.00 C ATOM 106 O SER A 7 -8.355 2.161 -2.350 1.00 0.00 O ATOM 107 CB SER A 7 -6.803 4.534 -3.874 1.00 0.00 C ATOM 108 OG SER A 7 -8.199 4.539 -4.124 1.00 0.00 O ATOM 0 H SER A 7 -6.498 2.406 -5.081 1.00 0.00 H new ATOM 0 HA SER A 7 -5.410 3.409 -2.686 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.537 5.396 -3.262 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.261 4.631 -4.815 1.00 0.00 H new ATOM 0 HG SER A 7 -8.446 3.729 -4.617 1.00 0.00 H new ATOM 114 N CYS A 8 -7.173 3.382 -0.876 1.00 0.00 N ATOM 115 CA CYS A 8 -8.074 3.105 0.236 1.00 0.00 C ATOM 116 C CYS A 8 -8.899 4.335 0.597 1.00 0.00 C ATOM 117 O CYS A 8 -9.998 4.215 1.136 1.00 0.00 O ATOM 118 CB CYS A 8 -7.281 2.631 1.457 1.00 0.00 C ATOM 119 SG CYS A 8 -6.117 3.868 2.115 1.00 0.00 S ATOM 0 H CYS A 8 -6.380 3.979 -0.640 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.757 2.315 -0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.981 2.351 2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.726 1.732 1.189 1.00 0.00 H new ATOM 124 N LEU A 9 -8.356 5.516 0.286 1.00 0.00 N ATOM 125 CA LEU A 9 -9.018 6.797 0.562 1.00 0.00 C ATOM 126 C LEU A 9 -10.054 6.686 1.679 1.00 0.00 C ATOM 127 O LEU A 9 -11.211 6.346 1.435 1.00 0.00 O ATOM 128 CB LEU A 9 -9.686 7.327 -0.710 1.00 0.00 C ATOM 129 CG LEU A 9 -10.427 8.656 -0.547 1.00 0.00 C ATOM 130 CD1 LEU A 9 -10.285 9.505 -1.800 1.00 0.00 C ATOM 131 CD2 LEU A 9 -11.896 8.409 -0.231 1.00 0.00 C ATOM 0 H LEU A 9 -7.446 5.612 -0.164 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.248 7.492 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.924 7.446 -1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -10.390 6.578 -1.071 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.981 9.200 0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.819 10.446 -1.665 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.230 9.709 -1.983 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.704 8.969 -2.652 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.409 9.364 -0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.353 7.845 -1.044 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.978 7.841 0.696 1.00 0.00 H new ATOM 143 N GLY A 10 -9.628 6.974 2.905 1.00 0.00 N ATOM 144 CA GLY A 10 -10.531 6.899 4.038 1.00 0.00 C ATOM 145 C GLY A 10 -9.800 6.783 5.360 1.00 0.00 C ATOM 146 O GLY A 10 -10.340 7.140 6.407 1.00 0.00 O ATOM 0 H GLY A 10 -8.675 7.257 3.133 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.163 7.787 4.053 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.191 6.040 3.916 1.00 0.00 H new ATOM 150 N GLN A 11 -8.568 6.279 5.319 1.00 0.00 N ATOM 151 CA GLN A 11 -7.756 6.112 6.526 1.00 0.00 C ATOM 152 C GLN A 11 -8.226 4.917 7.357 1.00 0.00 C ATOM 153 O GLN A 11 -7.416 4.093 7.779 1.00 0.00 O ATOM 154 CB GLN A 11 -7.786 7.382 7.376 1.00 0.00 C ATOM 155 CG GLN A 11 -7.740 8.665 6.562 1.00 0.00 C ATOM 156 CD GLN A 11 -6.634 9.602 7.010 1.00 0.00 C ATOM 157 OE1 GLN A 11 -6.860 10.514 7.804 1.00 0.00 O ATOM 158 NE2 GLN A 11 -5.429 9.381 6.499 1.00 0.00 N ATOM 0 H GLN A 11 -8.108 5.978 4.460 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.731 5.922 6.206 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.691 7.380 7.984 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.940 7.368 8.064 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.598 8.418 5.510 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.699 9.176 6.643 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.286 8.613 5.843 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.646 9.979 6.762 1.00 0.00 H new ATOM 167 N GLN A 12 -9.533 4.826 7.592 1.00 0.00 N ATOM 168 CA GLN A 12 -10.094 3.730 8.369 1.00 0.00 C ATOM 169 C GLN A 12 -10.475 2.557 7.470 1.00 0.00 C ATOM 170 O GLN A 12 -11.480 1.885 7.701 1.00 0.00 O ATOM 171 CB GLN A 12 -11.320 4.200 9.159 1.00 0.00 C ATOM 172 CG GLN A 12 -12.149 5.266 8.457 1.00 0.00 C ATOM 173 CD GLN A 12 -12.566 4.857 7.057 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.907 3.700 6.813 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.541 5.807 6.129 1.00 0.00 N ATOM 0 H GLN A 12 -10.221 5.499 7.254 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.328 3.395 9.069 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.956 3.339 9.365 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.989 4.590 10.122 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -13.039 5.477 9.050 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.575 6.191 8.405 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.251 6.753 6.376 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.811 5.590 5.170 1.00 0.00 H new ATOM 184 N VAL A 13 -9.666 2.315 6.443 1.00 0.00 N ATOM 185 CA VAL A 13 -9.920 1.224 5.510 1.00 0.00 C ATOM 186 C VAL A 13 -8.630 0.483 5.171 1.00 0.00 C ATOM 187 O VAL A 13 -7.996 0.754 4.153 1.00 0.00 O ATOM 188 CB VAL A 13 -10.561 1.736 4.207 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.996 0.571 3.332 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.737 2.650 4.514 1.00 0.00 C ATOM 0 H VAL A 13 -8.829 2.860 6.236 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.613 0.541 6.002 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.816 2.313 3.659 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.447 0.953 2.416 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.129 -0.040 3.083 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.725 -0.036 3.870 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.177 3.002 3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.486 2.100 5.084 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.392 3.504 5.097 1.00 0.00 H new ATOM 200 N PRO A 14 -8.223 -0.471 6.029 1.00 0.00 N ATOM 201 CA PRO A 14 -7.002 -1.254 5.817 1.00 0.00 C ATOM 202 C PRO A 14 -7.147 -2.263 4.685 1.00 0.00 C ATOM 203 O PRO A 14 -8.257 -2.609 4.284 1.00 0.00 O ATOM 204 CB PRO A 14 -6.805 -1.975 7.151 1.00 0.00 C ATOM 205 CG PRO A 14 -8.171 -2.075 7.737 1.00 0.00 C ATOM 206 CD PRO A 14 -8.923 -0.858 7.269 1.00 0.00 C ATOM 0 HA PRO A 14 -6.161 -0.623 5.529 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.364 -2.961 7.006 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.134 -1.419 7.806 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.668 -2.988 7.410 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.125 -2.109 8.826 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.973 -1.083 7.083 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.895 -0.060 8.011 1.00 0.00 H new ATOM 214 N CYS A 15 -6.014 -2.729 4.170 1.00 0.00 N ATOM 215 CA CYS A 15 -6.011 -3.699 3.081 1.00 0.00 C ATOM 216 C CYS A 15 -6.630 -5.024 3.517 1.00 0.00 C ATOM 217 O CYS A 15 -6.376 -5.510 4.620 1.00 0.00 O ATOM 218 CB CYS A 15 -4.586 -3.933 2.579 1.00 0.00 C ATOM 219 SG CYS A 15 -4.499 -4.843 1.003 1.00 0.00 S ATOM 0 H CYS A 15 -5.086 -2.451 4.489 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.614 -3.289 2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.091 -2.969 2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.030 -4.485 3.337 1.00 0.00 H new ATOM 224 N CYS A 16 -7.439 -5.605 2.637 1.00 0.00 N ATOM 225 CA CYS A 16 -8.097 -6.879 2.912 1.00 0.00 C ATOM 226 C CYS A 16 -7.109 -8.048 2.860 1.00 0.00 C ATOM 227 O CYS A 16 -7.482 -9.191 3.126 1.00 0.00 O ATOM 228 CB CYS A 16 -9.227 -7.112 1.910 1.00 0.00 C ATOM 229 SG CYS A 16 -10.849 -7.492 2.660 1.00 0.00 S ATOM 0 H CYS A 16 -7.656 -5.211 1.721 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.506 -6.829 3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.330 -6.224 1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.946 -7.933 1.251 1.00 0.00 H new ATOM 234 N ASP A 17 -5.856 -7.766 2.504 1.00 0.00 N ATOM 235 CA ASP A 17 -4.839 -8.809 2.407 1.00 0.00 C ATOM 236 C ASP A 17 -3.987 -8.887 3.676 1.00 0.00 C ATOM 237 O ASP A 17 -3.582 -7.862 4.232 1.00 0.00 O ATOM 238 CB ASP A 17 -3.941 -8.559 1.194 1.00 0.00 C ATOM 239 CG ASP A 17 -4.451 -9.249 -0.055 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.647 -9.088 -0.377 1.00 0.00 O ATOM 241 OD2 ASP A 17 -3.654 -9.952 -0.713 1.00 0.00 O ATOM 0 H ASP A 17 -5.523 -6.828 2.279 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.354 -9.762 2.289 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.873 -7.487 1.011 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.933 -8.910 1.414 1.00 0.00 H new ATOM 246 N PRO A 18 -3.685 -10.114 4.145 1.00 0.00 N ATOM 247 CA PRO A 18 -2.867 -10.322 5.342 1.00 0.00 C ATOM 248 C PRO A 18 -1.522 -9.616 5.234 1.00 0.00 C ATOM 249 O PRO A 18 -0.871 -9.657 4.189 1.00 0.00 O ATOM 250 CB PRO A 18 -2.675 -11.844 5.406 1.00 0.00 C ATOM 251 CG PRO A 18 -3.071 -12.350 4.059 1.00 0.00 C ATOM 252 CD PRO A 18 -4.102 -11.389 3.544 1.00 0.00 C ATOM 0 HA PRO A 18 -3.341 -9.915 6.235 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.640 -12.100 5.633 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.292 -12.285 6.189 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.211 -12.395 3.391 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.477 -13.360 4.125 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.103 -11.342 2.455 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.109 -11.672 3.852 1.00 0.00 H new ATOM 260 N CYS A 19 -1.116 -8.958 6.313 1.00 0.00 N ATOM 261 CA CYS A 19 0.148 -8.230 6.332 1.00 0.00 C ATOM 262 C CYS A 19 0.127 -7.077 5.326 1.00 0.00 C ATOM 263 O CYS A 19 1.167 -6.494 5.017 1.00 0.00 O ATOM 264 CB CYS A 19 1.314 -9.176 6.024 1.00 0.00 C ATOM 265 SG CYS A 19 2.962 -8.406 6.166 1.00 0.00 S ATOM 0 H CYS A 19 -1.642 -8.913 7.186 1.00 0.00 H new ATOM 0 HA CYS A 19 0.285 -7.814 7.330 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.264 -10.028 6.702 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.194 -9.565 5.013 1.00 0.00 H new ATOM 270 N ALA A 20 -1.060 -6.743 4.819 1.00 0.00 N ATOM 271 CA ALA A 20 -1.196 -5.659 3.857 1.00 0.00 C ATOM 272 C ALA A 20 -1.842 -4.437 4.502 1.00 0.00 C ATOM 273 O ALA A 20 -2.858 -4.548 5.187 1.00 0.00 O ATOM 274 CB ALA A 20 -2.005 -6.118 2.654 1.00 0.00 C ATOM 0 H ALA A 20 -1.935 -7.208 5.060 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.199 -5.375 3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.098 -5.297 1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.500 -6.957 2.175 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.997 -6.430 2.980 1.00 0.00 H new ATOM 280 N THR A 21 -1.244 -3.271 4.279 1.00 0.00 N ATOM 281 CA THR A 21 -1.761 -2.028 4.838 1.00 0.00 C ATOM 282 C THR A 21 -1.680 -0.898 3.817 1.00 0.00 C ATOM 283 O THR A 21 -0.754 -0.845 3.008 1.00 0.00 O ATOM 284 CB THR A 21 -0.982 -1.649 6.098 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.449 -0.421 6.627 1.00 0.00 O ATOM 286 CG2 THR A 21 0.506 -1.510 5.862 1.00 0.00 C ATOM 0 H THR A 21 -0.401 -3.161 3.715 1.00 0.00 H new ATOM 0 HA THR A 21 -2.808 -2.183 5.099 1.00 0.00 H new ATOM 0 HB THR A 21 -1.148 -2.469 6.797 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.939 -0.197 7.433 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.999 -1.240 6.796 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.907 -2.457 5.501 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.686 -0.733 5.119 1.00 0.00 H new ATOM 294 N CYS A 22 -2.655 0.003 3.859 1.00 0.00 N ATOM 295 CA CYS A 22 -2.694 1.130 2.936 1.00 0.00 C ATOM 296 C CYS A 22 -1.621 2.158 3.280 1.00 0.00 C ATOM 297 O CYS A 22 -1.658 2.778 4.343 1.00 0.00 O ATOM 298 CB CYS A 22 -4.071 1.792 2.958 1.00 0.00 C ATOM 299 SG CYS A 22 -4.292 3.085 1.693 1.00 0.00 S ATOM 0 H CYS A 22 -3.429 -0.026 4.523 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.498 0.747 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.833 1.026 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.237 2.229 3.943 1.00 0.00 H new ATOM 304 N TYR A 23 -0.666 2.335 2.372 1.00 0.00 N ATOM 305 CA TYR A 23 0.415 3.290 2.576 1.00 0.00 C ATOM 306 C TYR A 23 0.307 4.444 1.581 1.00 0.00 C ATOM 307 O TYR A 23 -0.174 4.267 0.460 1.00 0.00 O ATOM 308 CB TYR A 23 1.777 2.586 2.454 1.00 0.00 C ATOM 309 CG TYR A 23 2.519 2.865 1.162 1.00 0.00 C ATOM 310 CD1 TYR A 23 2.267 2.120 0.019 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.470 3.875 1.091 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.942 2.371 -1.161 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.150 4.135 -0.085 1.00 0.00 C ATOM 314 CZ TYR A 23 3.883 3.380 -1.208 1.00 0.00 C ATOM 315 OH TYR A 23 4.556 3.634 -2.379 1.00 0.00 O ATOM 0 H TYR A 23 -0.620 1.829 1.488 1.00 0.00 H new ATOM 0 HA TYR A 23 0.331 3.703 3.581 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.405 2.891 3.291 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.625 1.511 2.545 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.531 1.330 0.052 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.682 4.467 1.969 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.734 1.781 -2.041 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.886 4.925 -0.124 1.00 0.00 H new ATOM 0 HH TYR A 23 5.495 3.831 -2.180 1.00 0.00 H new ATOM 325 N CYS A 24 0.758 5.623 1.996 1.00 0.00 N ATOM 326 CA CYS A 24 0.708 6.804 1.144 1.00 0.00 C ATOM 327 C CYS A 24 2.096 7.148 0.608 1.00 0.00 C ATOM 328 O CYS A 24 3.069 7.186 1.361 1.00 0.00 O ATOM 329 CB CYS A 24 0.139 7.994 1.917 1.00 0.00 C ATOM 330 SG CYS A 24 -1.439 7.646 2.759 1.00 0.00 S ATOM 0 H CYS A 24 1.163 5.785 2.918 1.00 0.00 H new ATOM 0 HA CYS A 24 0.056 6.583 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.871 8.316 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.005 8.826 1.228 1.00 0.00 H new ATOM 335 N ARG A 25 2.179 7.399 -0.695 1.00 0.00 N ATOM 336 CA ARG A 25 3.450 7.741 -1.322 1.00 0.00 C ATOM 337 C ARG A 25 3.889 9.152 -0.950 1.00 0.00 C ATOM 338 O ARG A 25 5.030 9.545 -1.196 1.00 0.00 O ATOM 339 CB ARG A 25 3.349 7.602 -2.839 1.00 0.00 C ATOM 340 CG ARG A 25 4.299 6.566 -3.420 1.00 0.00 C ATOM 341 CD ARG A 25 5.071 7.117 -4.608 1.00 0.00 C ATOM 342 NE ARG A 25 6.383 6.493 -4.746 1.00 0.00 N ATOM 343 CZ ARG A 25 6.581 5.293 -5.291 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.555 4.588 -5.748 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.809 4.800 -5.378 1.00 0.00 N ATOM 0 H ARG A 25 1.385 7.372 -1.334 1.00 0.00 H new ATOM 0 HA ARG A 25 4.203 7.045 -0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.326 7.334 -3.104 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.554 8.569 -3.299 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.999 6.241 -2.650 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.734 5.687 -3.729 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.496 6.956 -5.520 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.192 8.194 -4.493 1.00 0.00 H new ATOM 0 HE ARG A 25 7.196 7.005 -4.405 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.609 4.964 -5.683 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.712 3.670 -6.164 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.601 5.339 -5.028 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.962 3.882 -5.795 1.00 0.00 H new ATOM 359 N PHE A 26 2.979 9.905 -0.350 1.00 0.00 N ATOM 360 CA PHE A 26 3.252 11.269 0.070 1.00 0.00 C ATOM 361 C PHE A 26 2.500 11.561 1.366 1.00 0.00 C ATOM 362 O PHE A 26 2.122 10.640 2.089 1.00 0.00 O ATOM 363 CB PHE A 26 2.837 12.250 -1.034 1.00 0.00 C ATOM 364 CG PHE A 26 3.948 13.148 -1.511 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.255 12.691 -1.582 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.679 14.453 -1.891 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.271 13.516 -2.024 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.692 15.284 -2.334 1.00 0.00 C ATOM 369 CZ PHE A 26 5.989 14.814 -2.400 1.00 0.00 C ATOM 0 H PHE A 26 2.032 9.587 -0.141 1.00 0.00 H new ATOM 0 HA PHE A 26 4.320 11.390 0.249 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.453 11.684 -1.882 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.018 12.868 -0.666 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.482 11.677 -1.288 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.667 14.826 -1.841 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.284 13.146 -2.075 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.469 16.299 -2.628 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.782 15.461 -2.745 1.00 0.00 H new ATOM 379 N PHE A 27 2.277 12.836 1.658 1.00 0.00 N ATOM 380 CA PHE A 27 1.568 13.225 2.854 1.00 0.00 C ATOM 381 C PHE A 27 0.191 12.567 2.895 1.00 0.00 C ATOM 382 O PHE A 27 -0.085 11.733 3.759 1.00 0.00 O ATOM 383 CB PHE A 27 1.426 14.747 2.920 1.00 0.00 C ATOM 384 CG PHE A 27 2.079 15.506 1.796 1.00 0.00 C ATOM 385 CD1 PHE A 27 3.438 15.777 1.823 1.00 0.00 C ATOM 386 CD2 PHE A 27 1.332 15.954 0.719 1.00 0.00 C ATOM 387 CE1 PHE A 27 4.039 16.480 0.796 1.00 0.00 C ATOM 388 CE2 PHE A 27 1.926 16.656 -0.312 1.00 0.00 C ATOM 389 CZ PHE A 27 3.282 16.921 -0.272 1.00 0.00 C ATOM 0 H PHE A 27 2.581 13.616 1.075 1.00 0.00 H new ATOM 0 HA PHE A 27 2.142 12.890 3.718 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.365 14.996 2.935 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.848 15.094 3.863 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.034 15.435 2.656 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.272 15.752 0.685 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.099 16.684 0.828 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.332 16.997 -1.147 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.749 17.472 -1.075 1.00 0.00 H new ATOM 399 N ASN A 28 -0.663 12.944 1.951 1.00 0.00 N ATOM 400 CA ASN A 28 -2.009 12.390 1.868 1.00 0.00 C ATOM 401 C ASN A 28 -2.538 12.467 0.440 1.00 0.00 C ATOM 402 O ASN A 28 -3.283 13.386 0.094 1.00 0.00 O ATOM 403 CB ASN A 28 -2.951 13.133 2.811 1.00 0.00 C ATOM 404 CG ASN A 28 -2.379 13.287 4.207 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.285 12.319 4.961 1.00 0.00 O ATOM 406 ND2 ASN A 28 -1.994 14.508 4.556 1.00 0.00 N ATOM 0 H ASN A 28 -0.447 13.633 1.231 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.962 11.343 2.167 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.167 14.119 2.400 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.899 12.597 2.868 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.601 14.674 5.483 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.091 15.281 3.898 1.00 0.00 H new ATOM 413 N ALA A 29 -2.149 11.505 -0.393 1.00 0.00 N ATOM 414 CA ALA A 29 -2.590 11.484 -1.784 1.00 0.00 C ATOM 415 C ALA A 29 -2.619 10.065 -2.345 1.00 0.00 C ATOM 416 O ALA A 29 -3.687 9.479 -2.516 1.00 0.00 O ATOM 417 CB ALA A 29 -1.691 12.369 -2.634 1.00 0.00 C ATOM 0 H ALA A 29 -1.534 10.735 -0.131 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.608 11.872 -1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.031 12.345 -3.669 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.732 13.393 -2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.665 12.004 -2.580 1.00 0.00 H new ATOM 423 N PHE A 30 -1.442 9.522 -2.638 1.00 0.00 N ATOM 424 CA PHE A 30 -1.339 8.175 -3.189 1.00 0.00 C ATOM 425 C PHE A 30 -1.374 7.127 -2.081 1.00 0.00 C ATOM 426 O PHE A 30 -0.378 6.452 -1.820 1.00 0.00 O ATOM 427 CB PHE A 30 -0.053 8.035 -4.008 1.00 0.00 C ATOM 428 CG PHE A 30 -0.270 8.141 -5.491 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.076 9.140 -6.016 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.332 7.246 -6.360 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.278 9.240 -7.380 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.135 7.341 -7.724 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.672 8.340 -8.234 1.00 0.00 C ATOM 0 H PHE A 30 -0.547 9.993 -2.503 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.196 8.009 -3.842 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.652 8.806 -3.696 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.407 7.073 -3.784 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.551 9.847 -5.352 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.964 6.464 -5.966 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.909 10.021 -7.777 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.611 6.636 -8.390 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.829 8.417 -9.300 1.00 0.00 H new ATOM 443 N CYS A 31 -2.529 6.994 -1.436 1.00 0.00 N ATOM 444 CA CYS A 31 -2.696 6.027 -0.358 1.00 0.00 C ATOM 445 C CYS A 31 -3.381 4.761 -0.862 1.00 0.00 C ATOM 446 O CYS A 31 -4.589 4.750 -1.102 1.00 0.00 O ATOM 447 CB CYS A 31 -3.510 6.639 0.785 1.00 0.00 C ATOM 448 SG CYS A 31 -2.844 8.215 1.410 1.00 0.00 S ATOM 0 H CYS A 31 -3.363 7.544 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.706 5.761 0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.533 6.799 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.556 5.925 1.607 1.00 0.00 H new ATOM 453 N TYR A 32 -2.603 3.694 -1.021 1.00 0.00 N ATOM 454 CA TYR A 32 -3.141 2.422 -1.497 1.00 0.00 C ATOM 455 C TYR A 32 -2.572 1.254 -0.698 1.00 0.00 C ATOM 456 O TYR A 32 -1.576 1.397 0.010 1.00 0.00 O ATOM 457 CB TYR A 32 -2.835 2.238 -2.984 1.00 0.00 C ATOM 458 CG TYR A 32 -1.365 2.343 -3.323 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.715 3.571 -3.312 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.628 1.214 -3.657 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.627 3.670 -3.624 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.716 1.305 -3.969 1.00 0.00 C ATOM 463 CZ TYR A 32 1.338 2.536 -3.951 1.00 0.00 C ATOM 464 OH TYR A 32 2.675 2.631 -4.262 1.00 0.00 O ATOM 0 H TYR A 32 -1.601 3.684 -0.828 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.222 2.440 -1.356 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.203 1.263 -3.303 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.384 2.988 -3.554 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.268 4.463 -3.055 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.113 0.249 -3.673 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.117 4.632 -3.612 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.275 0.417 -4.225 1.00 0.00 H new ATOM 0 HH TYR A 32 3.177 2.905 -3.466 1.00 0.00 H new ATOM 474 N CYS A 33 -3.215 0.095 -0.816 1.00 0.00 N ATOM 475 CA CYS A 33 -2.778 -1.100 -0.104 1.00 0.00 C ATOM 476 C CYS A 33 -1.330 -1.446 -0.443 1.00 0.00 C ATOM 477 O CYS A 33 -0.887 -1.274 -1.579 1.00 0.00 O ATOM 478 CB CYS A 33 -3.697 -2.284 -0.438 1.00 0.00 C ATOM 479 SG CYS A 33 -3.006 -3.921 -0.016 1.00 0.00 S ATOM 0 H CYS A 33 -4.041 -0.041 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.836 -0.895 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.641 -2.155 0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.923 -2.263 -1.504 1.00 0.00 H new ATOM 484 N ARG A 34 -0.605 -1.944 0.553 1.00 0.00 N ATOM 485 CA ARG A 34 0.790 -2.327 0.373 1.00 0.00 C ATOM 486 C ARG A 34 1.078 -3.637 1.101 1.00 0.00 C ATOM 487 O ARG A 34 0.743 -3.791 2.275 1.00 0.00 O ATOM 488 CB ARG A 34 1.719 -1.226 0.886 1.00 0.00 C ATOM 489 CG ARG A 34 2.846 -0.884 -0.076 1.00 0.00 C ATOM 490 CD ARG A 34 3.775 -2.069 -0.295 1.00 0.00 C ATOM 491 NE ARG A 34 3.979 -2.351 -1.714 1.00 0.00 N ATOM 492 CZ ARG A 34 4.440 -3.509 -2.181 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.746 -4.494 -1.345 1.00 0.00 N ATOM 494 NH2 ARG A 34 4.596 -3.683 -3.485 1.00 0.00 N ATOM 0 H ARG A 34 -0.963 -2.092 1.497 1.00 0.00 H new ATOM 0 HA ARG A 34 0.973 -2.468 -0.692 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.132 -0.328 1.079 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.147 -1.538 1.838 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.426 -0.569 -1.031 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.416 -0.042 0.315 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.737 -1.867 0.176 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.359 -2.950 0.193 1.00 0.00 H new ATOM 0 HE ARG A 34 3.755 -1.617 -2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.628 -4.365 -0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.099 -5.380 -1.708 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.363 -2.929 -4.132 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.949 -4.571 -3.842 1.00 0.00 H new ATOM 508 N LYS A 35 1.695 -4.582 0.395 1.00 0.00 N ATOM 509 CA LYS A 35 2.021 -5.880 0.976 1.00 0.00 C ATOM 510 C LYS A 35 3.348 -5.846 1.735 1.00 0.00 C ATOM 511 O LYS A 35 3.961 -6.887 1.968 1.00 0.00 O ATOM 512 CB LYS A 35 2.075 -6.947 -0.119 1.00 0.00 C ATOM 513 CG LYS A 35 1.393 -8.250 0.268 1.00 0.00 C ATOM 514 CD LYS A 35 0.465 -8.744 -0.830 1.00 0.00 C ATOM 515 CE LYS A 35 1.246 -9.313 -2.003 1.00 0.00 C ATOM 516 NZ LYS A 35 1.640 -10.730 -1.775 1.00 0.00 N ATOM 0 H LYS A 35 1.978 -4.472 -0.579 1.00 0.00 H new ATOM 0 HA LYS A 35 1.235 -6.128 1.690 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.605 -6.554 -1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 35 3.117 -7.151 -0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.148 -9.009 0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.825 -8.105 1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.201 -9.509 -0.429 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.164 -7.923 -1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.642 -9.246 -2.908 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.139 -8.711 -2.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.256 -11.048 -2.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.152 -10.807 -0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.788 -11.326 -1.742 1.00 0.00 H new ATOM 530 N LEU A 36 3.790 -4.650 2.123 1.00 0.00 N ATOM 531 CA LEU A 36 5.037 -4.497 2.853 1.00 0.00 C ATOM 532 C LEU A 36 6.211 -5.054 2.065 1.00 0.00 C ATOM 533 O LEU A 36 6.352 -6.268 1.905 1.00 0.00 O ATOM 534 CB LEU A 36 4.940 -5.173 4.218 1.00 0.00 C ATOM 535 CG LEU A 36 4.515 -4.237 5.348 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.231 -4.726 5.999 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.624 -4.105 6.382 1.00 0.00 C ATOM 0 H LEU A 36 3.298 -3.775 1.941 1.00 0.00 H new ATOM 0 HA LEU A 36 5.211 -3.431 3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.228 -5.996 4.154 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.908 -5.608 4.466 1.00 0.00 H new ATOM 0 HG LEU A 36 4.326 -3.252 4.921 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.947 -4.044 6.801 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.436 -4.761 5.254 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.388 -5.723 6.409 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.301 -3.434 7.178 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.848 -5.085 6.802 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.518 -3.701 5.907 1.00 0.00 H new ATOM 549 N GLY A 37 7.052 -4.154 1.578 1.00 0.00 N ATOM 550 CA GLY A 37 8.214 -4.559 0.811 1.00 0.00 C ATOM 551 C GLY A 37 9.400 -4.910 1.691 1.00 0.00 C ATOM 552 O GLY A 37 10.507 -4.419 1.476 1.00 0.00 O ATOM 0 H GLY A 37 6.951 -3.146 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.956 -5.420 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.495 -3.754 0.132 1.00 0.00 H new ATOM 556 N THR A 38 9.167 -5.767 2.680 1.00 0.00 N ATOM 557 CA THR A 38 10.221 -6.187 3.592 1.00 0.00 C ATOM 558 C THR A 38 10.905 -7.448 3.076 1.00 0.00 C ATOM 559 O THR A 38 10.654 -8.548 3.567 1.00 0.00 O ATOM 560 CB THR A 38 9.651 -6.434 4.991 1.00 0.00 C ATOM 561 OG1 THR A 38 8.610 -7.393 4.947 1.00 0.00 O ATOM 562 CG2 THR A 38 9.096 -5.182 5.639 1.00 0.00 C ATOM 0 H THR A 38 8.255 -6.184 2.869 1.00 0.00 H new ATOM 0 HA THR A 38 10.960 -5.388 3.650 1.00 0.00 H new ATOM 0 HB THR A 38 10.491 -6.792 5.587 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.358 -7.645 5.860 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.708 -5.426 6.628 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.888 -4.439 5.733 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.292 -4.779 5.023 1.00 0.00 H new ATOM 570 N ALA A 39 11.769 -7.278 2.082 1.00 0.00 N ATOM 571 CA ALA A 39 12.488 -8.402 1.493 1.00 0.00 C ATOM 572 C ALA A 39 13.368 -9.103 2.522 1.00 0.00 C ATOM 573 O ALA A 39 13.795 -10.240 2.316 1.00 0.00 O ATOM 574 CB ALA A 39 13.325 -7.931 0.312 1.00 0.00 C ATOM 0 H ALA A 39 11.989 -6.373 1.667 1.00 0.00 H new ATOM 0 HA ALA A 39 11.751 -9.123 1.141 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.857 -8.780 -0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.674 -7.490 -0.443 1.00 0.00 H new ATOM 0 HB3 ALA A 39 14.045 -7.186 0.650 1.00 0.00 H new ATOM 580 N MET A 40 13.635 -8.425 3.631 1.00 0.00 N ATOM 581 CA MET A 40 14.461 -8.987 4.692 1.00 0.00 C ATOM 582 C MET A 40 13.625 -9.860 5.624 1.00 0.00 C ATOM 583 O MET A 40 14.099 -10.873 6.134 1.00 0.00 O ATOM 584 CB MET A 40 15.135 -7.869 5.490 1.00 0.00 C ATOM 585 CG MET A 40 16.418 -7.357 4.854 1.00 0.00 C ATOM 586 SD MET A 40 16.591 -5.566 4.983 1.00 0.00 S ATOM 587 CE MET A 40 16.575 -5.351 6.761 1.00 0.00 C ATOM 0 H MET A 40 13.291 -7.483 3.819 1.00 0.00 H new ATOM 0 HA MET A 40 15.229 -9.608 4.231 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.437 -7.039 5.598 1.00 0.00 H new ATOM 0 HB3 MET A 40 15.356 -8.233 6.493 1.00 0.00 H new ATOM 0 HG2 MET A 40 17.272 -7.836 5.332 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.438 -7.645 3.803 1.00 0.00 H new ATOM 0 HE1 MET A 40 16.815 -4.316 7.005 1.00 0.00 H new ATOM 0 HE2 MET A 40 15.586 -5.595 7.148 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.315 -6.011 7.214 1.00 0.00 H new ATOM 597 N ASN A 41 12.375 -9.458 5.838 1.00 0.00 N ATOM 598 CA ASN A 41 11.471 -10.204 6.707 1.00 0.00 C ATOM 599 C ASN A 41 10.020 -10.036 6.259 1.00 0.00 C ATOM 600 O ASN A 41 9.204 -9.447 6.971 1.00 0.00 O ATOM 601 CB ASN A 41 11.629 -9.745 8.159 1.00 0.00 C ATOM 602 CG ASN A 41 12.744 -10.477 8.879 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.774 -11.707 8.911 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.668 -9.723 9.461 1.00 0.00 N ATOM 0 H ASN A 41 11.966 -8.621 5.422 1.00 0.00 H new ATOM 0 HA ASN A 41 11.731 -11.260 6.639 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.830 -8.674 8.179 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.691 -9.904 8.691 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.443 -10.160 9.960 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.603 -8.706 9.409 1.00 0.00 H new ATOM 611 N PRO A 42 9.677 -10.551 5.066 1.00 0.00 N ATOM 612 CA PRO A 42 8.320 -10.457 4.523 1.00 0.00 C ATOM 613 C PRO A 42 7.381 -11.500 5.122 1.00 0.00 C ATOM 614 O PRO A 42 7.823 -12.532 5.623 1.00 0.00 O ATOM 615 CB PRO A 42 8.532 -10.718 3.035 1.00 0.00 C ATOM 616 CG PRO A 42 9.709 -11.633 2.979 1.00 0.00 C ATOM 617 CD PRO A 42 10.587 -11.269 4.150 1.00 0.00 C ATOM 0 HA PRO A 42 7.850 -9.499 4.744 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.652 -11.176 2.583 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.723 -9.792 2.493 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.394 -12.675 3.039 1.00 0.00 H new ATOM 0 HG3 PRO A 42 10.248 -11.516 2.039 1.00 0.00 H new ATOM 0 HD2 PRO A 42 11.012 -12.155 4.622 1.00 0.00 H new ATOM 0 HD3 PRO A 42 11.423 -10.640 3.843 1.00 0.00 H new ATOM 625 N CYS A 43 6.081 -11.223 5.063 1.00 0.00 N ATOM 626 CA CYS A 43 5.081 -12.116 5.586 1.00 0.00 C ATOM 627 C CYS A 43 4.768 -13.219 4.589 1.00 0.00 C ATOM 628 O CYS A 43 5.629 -14.024 4.236 1.00 0.00 O ATOM 629 CB CYS A 43 3.832 -11.305 5.901 1.00 0.00 C ATOM 630 SG CYS A 43 4.122 -9.861 6.976 1.00 0.00 S ATOM 0 H CYS A 43 5.703 -10.371 4.649 1.00 0.00 H new ATOM 0 HA CYS A 43 5.451 -12.593 6.493 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.390 -10.963 4.965 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.101 -11.957 6.379 1.00 0.00 H new ATOM 635 N SER A 44 3.528 -13.245 4.147 1.00 0.00 N ATOM 636 CA SER A 44 3.072 -14.240 3.195 1.00 0.00 C ATOM 637 C SER A 44 3.441 -13.842 1.769 1.00 0.00 C ATOM 638 O SER A 44 2.908 -12.875 1.224 1.00 0.00 O ATOM 639 CB SER A 44 1.559 -14.435 3.312 1.00 0.00 C ATOM 640 OG SER A 44 1.209 -15.801 3.168 1.00 0.00 O ATOM 0 H SER A 44 2.809 -12.581 4.435 1.00 0.00 H new ATOM 0 HA SER A 44 3.569 -15.182 3.427 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.215 -14.068 4.279 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.053 -13.844 2.549 1.00 0.00 H new ATOM 0 HG SER A 44 0.237 -15.900 3.248 1.00 0.00 H new ATOM 646 N ARG A 45 4.355 -14.598 1.169 1.00 0.00 N ATOM 647 CA ARG A 45 4.797 -14.329 -0.193 1.00 0.00 C ATOM 648 C ARG A 45 5.327 -15.597 -0.855 1.00 0.00 C ATOM 649 O ARG A 45 6.521 -15.890 -0.791 1.00 0.00 O ATOM 650 CB ARG A 45 5.881 -13.248 -0.196 1.00 0.00 C ATOM 651 CG ARG A 45 5.860 -12.370 -1.435 1.00 0.00 C ATOM 652 CD ARG A 45 4.676 -11.417 -1.422 1.00 0.00 C ATOM 653 NE ARG A 45 4.551 -10.719 -0.144 1.00 0.00 N ATOM 654 CZ ARG A 45 5.374 -9.754 0.258 1.00 0.00 C ATOM 655 NH1 ARG A 45 6.384 -9.369 -0.514 1.00 0.00 N ATOM 656 NH2 ARG A 45 5.190 -9.174 1.435 1.00 0.00 N ATOM 0 H ARG A 45 4.804 -15.403 1.606 1.00 0.00 H new ATOM 0 HA ARG A 45 3.938 -13.975 -0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.759 -12.620 0.686 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.858 -13.725 -0.115 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.787 -11.800 -1.494 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.814 -12.997 -2.326 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.788 -10.688 -2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.760 -11.973 -1.623 1.00 0.00 H new ATOM 0 HE ARG A 45 3.787 -10.988 0.477 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.532 -9.814 -1.420 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.012 -8.629 -0.201 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.417 -9.467 2.033 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.821 -8.434 1.743 1.00 0.00 H new ATOM 670 N THR A 46 4.430 -16.348 -1.488 1.00 0.00 N ATOM 671 CA THR A 46 4.808 -17.585 -2.158 1.00 0.00 C ATOM 672 C THR A 46 3.779 -17.965 -3.218 1.00 0.00 C ATOM 673 O THR A 46 2.797 -18.655 -2.868 1.00 0.00 O ATOM 674 CB THR A 46 4.950 -18.717 -1.141 1.00 0.00 C ATOM 675 OG1 THR A 46 5.273 -18.203 0.139 1.00 0.00 O ATOM 676 CG2 THR A 46 6.014 -19.727 -1.513 1.00 0.00 C ATOM 677 OXT THR A 46 3.962 -17.569 -4.388 1.00 0.00 O ATOM 0 H THR A 46 3.438 -16.120 -1.550 1.00 0.00 H new ATOM 0 HA THR A 46 5.768 -17.425 -2.649 1.00 0.00 H new ATOM 0 HB THR A 46 3.983 -19.220 -1.132 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.358 -18.942 0.776 1.00 0.00 H new ATOM 0 HG21 THR A 46 6.062 -20.503 -0.749 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.767 -20.179 -2.474 1.00 0.00 H new ATOM 0 HG23 THR A 46 6.980 -19.228 -1.585 1.00 0.00 H new TER 685 THR A 46