USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -140:sc= 0.765 (180deg=0.175) USER MOD Single : A 5 HIS : no HD1:sc= -1.39! K(o=-1.4!,f=-0.42) USER MOD Single : A 7 SER OG : rot 176:sc= -0.517 USER MOD Single : A 11 GLN : amide:sc= 0.0932 X(o=0.093,f=-0.0075) USER MOD Single : A 12 GLN : amide:sc= -1.27 K(o=-1.3,f=-0.19) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0921 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.56 K(o=-1.6,f=-5.2!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -134:sc= -0.624 (180deg=-1.85!) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.632 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.742 -3.537 3.171 1.00 0.00 N ATOM 2 CA CYS A 1 -11.277 -3.291 3.097 1.00 0.00 C ATOM 3 C CYS A 1 -10.853 -2.916 1.681 1.00 0.00 C ATOM 4 O CYS A 1 -11.688 -2.778 0.788 1.00 0.00 O ATOM 5 CB CYS A 1 -10.541 -4.553 3.555 1.00 0.00 C ATOM 6 SG CYS A 1 -11.253 -6.109 2.928 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.117 -3.136 4.054 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.211 -3.087 2.359 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.924 -4.561 3.151 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.023 -2.455 3.749 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.501 -4.489 3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.538 -4.582 4.645 1.00 0.00 H new ATOM 11 N VAL A 2 -9.549 -2.746 1.485 1.00 0.00 N ATOM 12 CA VAL A 2 -9.012 -2.381 0.177 1.00 0.00 C ATOM 13 C VAL A 2 -8.539 -3.607 -0.584 1.00 0.00 C ATOM 14 O VAL A 2 -8.352 -4.677 -0.007 1.00 0.00 O ATOM 15 CB VAL A 2 -7.844 -1.380 0.297 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.597 -0.686 -1.032 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.115 -0.359 1.396 1.00 0.00 C ATOM 0 H VAL A 2 -8.844 -2.855 2.214 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.826 -1.907 -0.372 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.946 -1.936 0.566 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.770 0.016 -0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.349 -1.429 -1.790 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.495 -0.146 -1.333 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.278 0.336 1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.026 0.192 1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.235 -0.874 2.349 1.00 0.00 H new ATOM 27 N ARG A 3 -8.358 -3.449 -1.888 1.00 0.00 N ATOM 28 CA ARG A 3 -7.918 -4.551 -2.723 1.00 0.00 C ATOM 29 C ARG A 3 -6.416 -4.779 -2.587 1.00 0.00 C ATOM 30 O ARG A 3 -5.782 -4.266 -1.665 1.00 0.00 O ATOM 31 CB ARG A 3 -8.281 -4.289 -4.187 1.00 0.00 C ATOM 32 CG ARG A 3 -9.697 -3.770 -4.379 1.00 0.00 C ATOM 33 CD ARG A 3 -10.283 -4.226 -5.706 1.00 0.00 C ATOM 34 NE ARG A 3 -11.518 -3.518 -6.034 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.087 -3.535 -7.236 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.537 -4.227 -8.228 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.209 -2.863 -7.450 1.00 0.00 N ATOM 0 H ARG A 3 -8.509 -2.572 -2.386 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.431 -5.452 -2.387 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.579 -3.567 -4.603 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.162 -5.213 -4.753 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.328 -4.120 -3.562 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.695 -2.681 -4.336 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.552 -4.065 -6.499 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.480 -5.297 -5.666 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.971 -2.978 -5.297 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.675 -4.748 -8.069 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.977 -4.237 -9.148 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.638 -2.332 -6.692 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.644 -2.877 -8.373 1.00 0.00 H new ATOM 51 N LEU A 4 -5.853 -5.560 -3.503 1.00 0.00 N ATOM 52 CA LEU A 4 -4.434 -5.869 -3.485 1.00 0.00 C ATOM 53 C LEU A 4 -3.586 -4.647 -3.819 1.00 0.00 C ATOM 54 O LEU A 4 -2.420 -4.566 -3.427 1.00 0.00 O ATOM 55 CB LEU A 4 -4.139 -6.991 -4.476 1.00 0.00 C ATOM 56 CG LEU A 4 -2.843 -7.748 -4.211 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.114 -9.011 -3.407 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.138 -8.082 -5.517 1.00 0.00 C ATOM 0 H LEU A 4 -6.366 -5.992 -4.272 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.174 -6.189 -2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.968 -7.699 -4.460 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.099 -6.570 -5.480 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.186 -7.105 -3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.176 -9.537 -3.228 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.568 -8.744 -2.453 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.792 -9.658 -3.963 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.215 -8.622 -5.305 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.788 -8.703 -6.133 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.904 -7.161 -6.050 1.00 0.00 H new ATOM 70 N HIS A 5 -4.168 -3.697 -4.541 1.00 0.00 N ATOM 71 CA HIS A 5 -3.455 -2.491 -4.919 1.00 0.00 C ATOM 72 C HIS A 5 -4.419 -1.345 -5.207 1.00 0.00 C ATOM 73 O HIS A 5 -4.217 -0.568 -6.141 1.00 0.00 O ATOM 74 CB HIS A 5 -2.553 -2.746 -6.134 1.00 0.00 C ATOM 75 CG HIS A 5 -2.968 -3.924 -6.964 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.065 -4.790 -7.545 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.198 -4.379 -7.305 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.721 -5.726 -8.209 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.015 -5.499 -8.079 1.00 0.00 N ATOM 0 H HIS A 5 -5.131 -3.742 -4.874 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.828 -2.203 -4.076 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.547 -1.856 -6.763 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.531 -2.900 -5.789 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.145 -3.943 -7.021 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.274 -6.538 -8.763 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.759 -6.064 -8.488 1.00 0.00 H new ATOM 88 N GLU A 6 -5.463 -1.236 -4.392 1.00 0.00 N ATOM 89 CA GLU A 6 -6.453 -0.177 -4.554 1.00 0.00 C ATOM 90 C GLU A 6 -6.271 0.897 -3.486 1.00 0.00 C ATOM 91 O GLU A 6 -5.665 0.652 -2.444 1.00 0.00 O ATOM 92 CB GLU A 6 -7.867 -0.753 -4.481 1.00 0.00 C ATOM 93 CG GLU A 6 -8.944 0.223 -4.923 1.00 0.00 C ATOM 94 CD GLU A 6 -10.204 -0.475 -5.399 1.00 0.00 C ATOM 95 OE1 GLU A 6 -10.216 -0.956 -6.552 1.00 0.00 O ATOM 96 OE2 GLU A 6 -11.177 -0.540 -4.619 1.00 0.00 O ATOM 0 H GLU A 6 -5.646 -1.868 -3.613 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.308 0.278 -5.534 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.919 -1.646 -5.104 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.070 -1.067 -3.457 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.191 0.885 -4.094 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.555 0.849 -5.726 1.00 0.00 H new ATOM 103 N SER A 7 -6.798 2.088 -3.753 1.00 0.00 N ATOM 104 CA SER A 7 -6.691 3.197 -2.811 1.00 0.00 C ATOM 105 C SER A 7 -7.624 2.991 -1.622 1.00 0.00 C ATOM 106 O SER A 7 -8.690 2.389 -1.754 1.00 0.00 O ATOM 107 CB SER A 7 -7.019 4.518 -3.509 1.00 0.00 C ATOM 108 OG SER A 7 -8.419 4.693 -3.641 1.00 0.00 O ATOM 0 H SER A 7 -7.302 2.310 -4.612 1.00 0.00 H new ATOM 0 HA SER A 7 -5.666 3.233 -2.443 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.598 5.347 -2.940 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.553 4.538 -4.494 1.00 0.00 H new ATOM 0 HG SER A 7 -8.603 5.573 -4.030 1.00 0.00 H new ATOM 114 N CYS A 8 -7.217 3.492 -0.458 1.00 0.00 N ATOM 115 CA CYS A 8 -8.020 3.358 0.755 1.00 0.00 C ATOM 116 C CYS A 8 -8.613 4.701 1.176 1.00 0.00 C ATOM 117 O CYS A 8 -9.637 4.746 1.859 1.00 0.00 O ATOM 118 CB CYS A 8 -7.175 2.779 1.893 1.00 0.00 C ATOM 119 SG CYS A 8 -5.945 3.937 2.580 1.00 0.00 S ATOM 0 H CYS A 8 -6.338 3.993 -0.329 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.841 2.675 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.839 2.455 2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.657 1.891 1.530 1.00 0.00 H new ATOM 124 N LEU A 9 -7.957 5.785 0.760 1.00 0.00 N ATOM 125 CA LEU A 9 -8.389 7.152 1.079 1.00 0.00 C ATOM 126 C LEU A 9 -9.205 7.216 2.370 1.00 0.00 C ATOM 127 O LEU A 9 -10.423 7.039 2.358 1.00 0.00 O ATOM 128 CB LEU A 9 -9.208 7.728 -0.079 1.00 0.00 C ATOM 129 CG LEU A 9 -10.462 6.930 -0.446 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.715 7.658 0.017 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.514 6.676 -1.946 1.00 0.00 C ATOM 0 H LEU A 9 -7.111 5.743 0.192 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.489 7.748 1.229 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.505 8.745 0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.568 7.795 -0.959 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.417 5.968 0.064 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.595 7.075 -0.253 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.683 7.786 1.099 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.766 8.635 -0.463 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.412 6.108 -2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.534 7.628 -2.476 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.634 6.110 -2.250 1.00 0.00 H new ATOM 143 N GLY A 10 -8.521 7.475 3.480 1.00 0.00 N ATOM 144 CA GLY A 10 -9.194 7.561 4.764 1.00 0.00 C ATOM 145 C GLY A 10 -8.374 6.957 5.889 1.00 0.00 C ATOM 146 O GLY A 10 -8.496 7.366 7.043 1.00 0.00 O ATOM 0 H GLY A 10 -7.513 7.627 3.514 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.404 8.606 4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.154 7.049 4.703 1.00 0.00 H new ATOM 150 N GLN A 11 -7.535 5.979 5.549 1.00 0.00 N ATOM 151 CA GLN A 11 -6.684 5.306 6.531 1.00 0.00 C ATOM 152 C GLN A 11 -7.475 4.337 7.414 1.00 0.00 C ATOM 153 O GLN A 11 -6.890 3.505 8.105 1.00 0.00 O ATOM 154 CB GLN A 11 -5.962 6.331 7.406 1.00 0.00 C ATOM 155 CG GLN A 11 -5.389 7.504 6.629 1.00 0.00 C ATOM 156 CD GLN A 11 -4.526 7.066 5.462 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.591 6.282 5.627 1.00 0.00 O ATOM 158 NE2 GLN A 11 -4.836 7.571 4.273 1.00 0.00 N ATOM 0 H GLN A 11 -7.426 5.633 4.596 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.952 4.724 5.972 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.657 6.709 8.156 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.154 5.833 7.942 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.206 8.124 6.259 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.797 8.125 7.301 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.620 8.218 4.182 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.291 7.312 3.451 1.00 0.00 H new ATOM 167 N GLN A 12 -8.802 4.443 7.390 1.00 0.00 N ATOM 168 CA GLN A 12 -9.651 3.576 8.190 1.00 0.00 C ATOM 169 C GLN A 12 -9.999 2.295 7.433 1.00 0.00 C ATOM 170 O GLN A 12 -10.519 1.344 8.015 1.00 0.00 O ATOM 171 CB GLN A 12 -10.937 4.309 8.584 1.00 0.00 C ATOM 172 CG GLN A 12 -10.825 5.829 8.583 1.00 0.00 C ATOM 173 CD GLN A 12 -11.580 6.474 7.435 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.166 7.546 7.589 1.00 0.00 O ATOM 175 NE2 GLN A 12 -11.571 5.825 6.275 1.00 0.00 N ATOM 0 H GLN A 12 -9.309 5.123 6.823 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.099 3.306 9.090 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.732 4.016 7.898 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -11.237 3.980 9.579 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.207 6.217 9.527 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.774 6.111 8.525 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.073 4.939 6.190 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.062 6.213 5.470 1.00 0.00 H new ATOM 184 N VAL A 13 -9.719 2.279 6.131 1.00 0.00 N ATOM 185 CA VAL A 13 -10.011 1.117 5.298 1.00 0.00 C ATOM 186 C VAL A 13 -8.753 0.292 5.024 1.00 0.00 C ATOM 187 O VAL A 13 -8.053 0.530 4.041 1.00 0.00 O ATOM 188 CB VAL A 13 -10.634 1.537 3.955 1.00 0.00 C ATOM 189 CG1 VAL A 13 -11.102 0.317 3.175 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.783 2.508 4.181 1.00 0.00 C ATOM 0 H VAL A 13 -9.290 3.058 5.631 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.723 0.506 5.853 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.870 2.043 3.365 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.539 0.636 2.229 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.253 -0.338 2.980 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.850 -0.222 3.757 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.212 2.794 3.221 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.549 2.030 4.792 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.413 3.397 4.693 1.00 0.00 H new ATOM 200 N PRO A 14 -8.452 -0.693 5.888 1.00 0.00 N ATOM 201 CA PRO A 14 -7.273 -1.553 5.721 1.00 0.00 C ATOM 202 C PRO A 14 -7.396 -2.470 4.510 1.00 0.00 C ATOM 203 O PRO A 14 -8.498 -2.738 4.031 1.00 0.00 O ATOM 204 CB PRO A 14 -7.239 -2.377 7.008 1.00 0.00 C ATOM 205 CG PRO A 14 -8.645 -2.373 7.501 1.00 0.00 C ATOM 206 CD PRO A 14 -9.230 -1.051 7.087 1.00 0.00 C ATOM 0 HA PRO A 14 -6.368 -0.969 5.552 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.889 -3.392 6.819 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.562 -1.938 7.741 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.210 -3.200 7.072 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.678 -2.492 8.584 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.294 -1.134 6.865 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.126 -0.302 7.872 1.00 0.00 H new ATOM 214 N CYS A 15 -6.258 -2.948 4.021 1.00 0.00 N ATOM 215 CA CYS A 15 -6.237 -3.836 2.864 1.00 0.00 C ATOM 216 C CYS A 15 -6.921 -5.168 3.175 1.00 0.00 C ATOM 217 O CYS A 15 -6.905 -5.637 4.312 1.00 0.00 O ATOM 218 CB CYS A 15 -4.802 -4.080 2.400 1.00 0.00 C ATOM 219 SG CYS A 15 -4.681 -5.086 0.885 1.00 0.00 S ATOM 0 H CYS A 15 -5.338 -2.736 4.407 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.790 -3.347 2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.318 -3.119 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.251 -4.575 3.199 1.00 0.00 H new ATOM 224 N CYS A 16 -7.520 -5.766 2.148 1.00 0.00 N ATOM 225 CA CYS A 16 -8.217 -7.042 2.288 1.00 0.00 C ATOM 226 C CYS A 16 -7.248 -8.223 2.425 1.00 0.00 C ATOM 227 O CYS A 16 -7.680 -9.373 2.499 1.00 0.00 O ATOM 228 CB CYS A 16 -9.129 -7.274 1.080 1.00 0.00 C ATOM 229 SG CYS A 16 -10.597 -6.191 1.010 1.00 0.00 S ATOM 0 H CYS A 16 -7.536 -5.384 1.203 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.807 -6.987 3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.546 -7.132 0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.461 -8.312 1.087 1.00 0.00 H new ATOM 234 N ASP A 17 -5.945 -7.949 2.436 1.00 0.00 N ATOM 235 CA ASP A 17 -4.950 -9.015 2.540 1.00 0.00 C ATOM 236 C ASP A 17 -4.203 -8.974 3.877 1.00 0.00 C ATOM 237 O ASP A 17 -3.847 -7.903 4.374 1.00 0.00 O ATOM 238 CB ASP A 17 -3.948 -8.913 1.389 1.00 0.00 C ATOM 239 CG ASP A 17 -4.509 -9.446 0.085 1.00 0.00 C ATOM 240 OD1 ASP A 17 -4.436 -10.674 -0.136 1.00 0.00 O ATOM 241 OD2 ASP A 17 -5.022 -8.636 -0.716 1.00 0.00 O ATOM 0 H ASP A 17 -5.556 -7.008 2.375 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.483 -9.964 2.484 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.656 -7.871 1.257 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.045 -9.467 1.646 1.00 0.00 H new ATOM 246 N PRO A 18 -3.936 -10.155 4.468 1.00 0.00 N ATOM 247 CA PRO A 18 -3.215 -10.255 5.738 1.00 0.00 C ATOM 248 C PRO A 18 -1.864 -9.554 5.669 1.00 0.00 C ATOM 249 O PRO A 18 -1.149 -9.663 4.673 1.00 0.00 O ATOM 250 CB PRO A 18 -3.031 -11.764 5.947 1.00 0.00 C ATOM 251 CG PRO A 18 -3.313 -12.386 4.621 1.00 0.00 C ATOM 252 CD PRO A 18 -4.297 -11.480 3.942 1.00 0.00 C ATOM 0 HA PRO A 18 -3.756 -9.777 6.555 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.019 -11.994 6.281 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.712 -12.141 6.710 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.400 -12.482 4.033 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.723 -13.389 4.739 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.205 -11.523 2.857 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.326 -11.745 4.185 1.00 0.00 H new ATOM 260 N CYS A 19 -1.528 -8.825 6.725 1.00 0.00 N ATOM 261 CA CYS A 19 -0.267 -8.092 6.778 1.00 0.00 C ATOM 262 C CYS A 19 -0.227 -6.988 5.719 1.00 0.00 C ATOM 263 O CYS A 19 0.819 -6.387 5.479 1.00 0.00 O ATOM 264 CB CYS A 19 0.917 -9.049 6.586 1.00 0.00 C ATOM 265 SG CYS A 19 2.551 -8.257 6.755 1.00 0.00 S ATOM 0 H CYS A 19 -2.110 -8.725 7.557 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.191 -7.626 7.761 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.840 -9.856 7.314 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.846 -9.504 5.598 1.00 0.00 H new ATOM 270 N ALA A 20 -1.372 -6.711 5.091 1.00 0.00 N ATOM 271 CA ALA A 20 -1.439 -5.671 4.074 1.00 0.00 C ATOM 272 C ALA A 20 -2.095 -4.413 4.630 1.00 0.00 C ATOM 273 O ALA A 20 -3.212 -4.460 5.146 1.00 0.00 O ATOM 274 CB ALA A 20 -2.194 -6.171 2.850 1.00 0.00 C ATOM 0 H ALA A 20 -2.255 -7.190 5.270 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.422 -5.420 3.774 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.235 -5.381 2.100 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.681 -7.039 2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.207 -6.451 3.137 1.00 0.00 H new ATOM 280 N THR A 21 -1.392 -3.291 4.526 1.00 0.00 N ATOM 281 CA THR A 21 -1.904 -2.020 5.023 1.00 0.00 C ATOM 282 C THR A 21 -1.771 -0.933 3.964 1.00 0.00 C ATOM 283 O THR A 21 -1.030 -1.088 2.995 1.00 0.00 O ATOM 284 CB THR A 21 -1.159 -1.607 6.293 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.709 -0.418 6.832 1.00 0.00 O ATOM 286 CG2 THR A 21 0.318 -1.370 6.071 1.00 0.00 C ATOM 0 H THR A 21 -0.466 -3.236 4.102 1.00 0.00 H new ATOM 0 HA THR A 21 -2.961 -2.147 5.258 1.00 0.00 H new ATOM 0 HB THR A 21 -1.276 -2.444 6.981 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.220 -0.171 7.645 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.785 -1.080 7.012 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.782 -2.285 5.702 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.453 -0.574 5.339 1.00 0.00 H new ATOM 294 N CYS A 22 -2.493 0.165 4.152 1.00 0.00 N ATOM 295 CA CYS A 22 -2.451 1.271 3.205 1.00 0.00 C ATOM 296 C CYS A 22 -1.112 1.998 3.265 1.00 0.00 C ATOM 297 O CYS A 22 -0.553 2.209 4.341 1.00 0.00 O ATOM 298 CB CYS A 22 -3.589 2.252 3.481 1.00 0.00 C ATOM 299 SG CYS A 22 -4.165 3.150 2.004 1.00 0.00 S ATOM 0 H CYS A 22 -3.112 0.313 4.949 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.571 0.857 2.204 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.428 1.707 3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.260 2.974 4.228 1.00 0.00 H new ATOM 304 N TYR A 23 -0.608 2.380 2.097 1.00 0.00 N ATOM 305 CA TYR A 23 0.663 3.085 2.000 1.00 0.00 C ATOM 306 C TYR A 23 0.542 4.270 1.049 1.00 0.00 C ATOM 307 O TYR A 23 0.117 4.117 -0.098 1.00 0.00 O ATOM 308 CB TYR A 23 1.762 2.136 1.518 1.00 0.00 C ATOM 309 CG TYR A 23 3.120 2.790 1.392 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.708 3.429 2.476 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.813 2.767 0.188 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.949 4.027 2.364 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.054 3.363 0.069 1.00 0.00 C ATOM 314 CZ TYR A 23 5.617 3.992 1.158 1.00 0.00 C ATOM 315 OH TYR A 23 6.853 4.585 1.043 1.00 0.00 O ATOM 0 H TYR A 23 -1.064 2.212 1.200 1.00 0.00 H new ATOM 0 HA TYR A 23 0.928 3.456 2.990 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.835 1.298 2.211 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.476 1.725 0.550 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.187 3.459 3.422 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.375 2.276 -0.668 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.393 4.519 3.217 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.580 3.336 -0.874 1.00 0.00 H new ATOM 0 HH TYR A 23 7.187 4.470 0.129 1.00 0.00 H new ATOM 325 N CYS A 24 0.912 5.451 1.534 1.00 0.00 N ATOM 326 CA CYS A 24 0.839 6.666 0.730 1.00 0.00 C ATOM 327 C CYS A 24 2.187 6.989 0.095 1.00 0.00 C ATOM 328 O CYS A 24 3.214 7.013 0.774 1.00 0.00 O ATOM 329 CB CYS A 24 0.376 7.843 1.589 1.00 0.00 C ATOM 330 SG CYS A 24 -1.056 7.473 2.653 1.00 0.00 S ATOM 0 H CYS A 24 1.266 5.593 2.480 1.00 0.00 H new ATOM 0 HA CYS A 24 0.116 6.496 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.206 8.169 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.123 8.678 0.936 1.00 0.00 H new ATOM 335 N ARG A 25 2.176 7.244 -1.209 1.00 0.00 N ATOM 336 CA ARG A 25 3.399 7.577 -1.931 1.00 0.00 C ATOM 337 C ARG A 25 3.866 8.991 -1.603 1.00 0.00 C ATOM 338 O ARG A 25 4.967 9.396 -1.979 1.00 0.00 O ATOM 339 CB ARG A 25 3.190 7.425 -3.434 1.00 0.00 C ATOM 340 CG ARG A 25 4.111 6.400 -4.076 1.00 0.00 C ATOM 341 CD ARG A 25 4.913 7.001 -5.221 1.00 0.00 C ATOM 342 NE ARG A 25 6.322 6.619 -5.163 1.00 0.00 N ATOM 343 CZ ARG A 25 7.212 7.194 -4.356 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.844 8.170 -3.537 1.00 0.00 N ATOM 345 NH2 ARG A 25 8.475 6.789 -4.370 1.00 0.00 N ATOM 0 H ARG A 25 1.336 7.227 -1.787 1.00 0.00 H new ATOM 0 HA ARG A 25 4.175 6.882 -1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.155 7.139 -3.621 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.345 8.391 -3.914 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.793 6.002 -3.324 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.520 5.562 -4.446 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.488 6.676 -6.171 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.831 8.087 -5.190 1.00 0.00 H new ATOM 0 HE ARG A 25 6.642 5.869 -5.776 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.874 8.485 -3.522 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.531 8.606 -2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.763 6.039 -4.998 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.158 7.228 -3.753 1.00 0.00 H new ATOM 359 N PHE A 26 3.026 9.735 -0.894 1.00 0.00 N ATOM 360 CA PHE A 26 3.339 11.097 -0.502 1.00 0.00 C ATOM 361 C PHE A 26 2.795 11.360 0.900 1.00 0.00 C ATOM 362 O PHE A 26 2.579 10.423 1.668 1.00 0.00 O ATOM 363 CB PHE A 26 2.741 12.082 -1.515 1.00 0.00 C ATOM 364 CG PHE A 26 3.746 13.014 -2.132 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.032 12.582 -2.427 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.403 14.325 -2.422 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.953 13.440 -2.998 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.321 15.188 -2.991 1.00 0.00 C ATOM 369 CZ PHE A 26 5.597 14.745 -3.280 1.00 0.00 C ATOM 0 H PHE A 26 2.113 9.410 -0.577 1.00 0.00 H new ATOM 0 HA PHE A 26 4.420 11.236 -0.489 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.250 11.518 -2.308 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.970 12.672 -1.020 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.316 11.563 -2.208 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.406 14.677 -2.201 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.950 13.091 -3.224 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.041 16.208 -3.209 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.315 15.417 -3.726 1.00 0.00 H new ATOM 379 N PHE A 27 2.565 12.623 1.235 1.00 0.00 N ATOM 380 CA PHE A 27 2.042 12.974 2.536 1.00 0.00 C ATOM 381 C PHE A 27 0.735 12.232 2.801 1.00 0.00 C ATOM 382 O PHE A 27 0.674 11.343 3.651 1.00 0.00 O ATOM 383 CB PHE A 27 1.819 14.487 2.633 1.00 0.00 C ATOM 384 CG PHE A 27 2.253 15.283 1.431 1.00 0.00 C ATOM 385 CD1 PHE A 27 3.588 15.594 1.234 1.00 0.00 C ATOM 386 CD2 PHE A 27 1.322 15.725 0.503 1.00 0.00 C ATOM 387 CE1 PHE A 27 3.988 16.332 0.136 1.00 0.00 C ATOM 388 CE2 PHE A 27 1.716 16.462 -0.597 1.00 0.00 C ATOM 389 CZ PHE A 27 3.051 16.765 -0.781 1.00 0.00 C ATOM 0 H PHE A 27 2.735 13.418 0.618 1.00 0.00 H new ATOM 0 HA PHE A 27 2.771 12.680 3.291 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.758 14.670 2.805 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.353 14.860 3.507 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.325 15.256 1.947 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.277 15.490 0.642 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.032 16.570 -0.005 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.981 16.801 -1.312 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.361 17.340 -1.641 1.00 0.00 H new ATOM 399 N ASN A 28 -0.304 12.596 2.058 1.00 0.00 N ATOM 400 CA ASN A 28 -1.607 11.962 2.203 1.00 0.00 C ATOM 401 C ASN A 28 -2.420 12.101 0.919 1.00 0.00 C ATOM 402 O ASN A 28 -3.277 12.978 0.813 1.00 0.00 O ATOM 403 CB ASN A 28 -2.374 12.577 3.375 1.00 0.00 C ATOM 404 CG ASN A 28 -2.409 14.091 3.311 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.376 14.753 3.421 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.601 14.649 3.132 1.00 0.00 N ATOM 0 H ASN A 28 -0.268 13.328 1.348 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.448 10.902 2.402 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.394 12.192 3.380 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.911 12.266 4.312 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.686 15.664 3.081 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.431 14.062 3.046 1.00 0.00 H new ATOM 413 N ALA A 29 -2.146 11.241 -0.060 1.00 0.00 N ATOM 414 CA ALA A 29 -2.861 11.293 -1.330 1.00 0.00 C ATOM 415 C ALA A 29 -2.924 9.925 -2.002 1.00 0.00 C ATOM 416 O ALA A 29 -3.988 9.312 -2.082 1.00 0.00 O ATOM 417 CB ALA A 29 -2.208 12.306 -2.258 1.00 0.00 C ATOM 0 H ALA A 29 -1.441 10.507 0.002 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.885 11.604 -1.120 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.750 12.336 -3.203 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.232 13.292 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.173 12.016 -2.442 1.00 0.00 H new ATOM 423 N PHE A 30 -1.783 9.457 -2.497 1.00 0.00 N ATOM 424 CA PHE A 30 -1.719 8.165 -3.172 1.00 0.00 C ATOM 425 C PHE A 30 -1.566 7.026 -2.168 1.00 0.00 C ATOM 426 O PHE A 30 -0.531 6.358 -2.121 1.00 0.00 O ATOM 427 CB PHE A 30 -0.561 8.152 -4.172 1.00 0.00 C ATOM 428 CG PHE A 30 -0.938 7.606 -5.520 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.986 6.239 -5.738 1.00 0.00 C ATOM 430 CD2 PHE A 30 -1.242 8.459 -6.567 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.332 5.733 -6.977 1.00 0.00 C ATOM 432 CE2 PHE A 30 -1.589 7.960 -7.809 1.00 0.00 C ATOM 433 CZ PHE A 30 -1.634 6.594 -8.013 1.00 0.00 C ATOM 0 H PHE A 30 -0.892 9.951 -2.444 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.655 8.015 -3.710 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.185 9.168 -4.293 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.255 7.556 -3.763 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.750 5.561 -4.931 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.208 9.527 -6.412 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.366 4.665 -7.134 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.824 8.636 -8.618 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.905 6.201 -8.982 1.00 0.00 H new ATOM 443 N CYS A 31 -2.606 6.804 -1.368 1.00 0.00 N ATOM 444 CA CYS A 31 -2.590 5.745 -0.365 1.00 0.00 C ATOM 445 C CYS A 31 -3.324 4.506 -0.867 1.00 0.00 C ATOM 446 O CYS A 31 -4.541 4.528 -1.057 1.00 0.00 O ATOM 447 CB CYS A 31 -3.228 6.237 0.935 1.00 0.00 C ATOM 448 SG CYS A 31 -2.654 7.882 1.469 1.00 0.00 S ATOM 0 H CYS A 31 -3.471 7.344 -1.396 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.551 5.476 -0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.310 6.265 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.018 5.516 1.726 1.00 0.00 H new ATOM 453 N TYR A 32 -2.579 3.424 -1.078 1.00 0.00 N ATOM 454 CA TYR A 32 -3.165 2.175 -1.558 1.00 0.00 C ATOM 455 C TYR A 32 -2.654 0.983 -0.755 1.00 0.00 C ATOM 456 O TYR A 32 -1.670 1.088 -0.026 1.00 0.00 O ATOM 457 CB TYR A 32 -2.857 1.976 -3.043 1.00 0.00 C ATOM 458 CG TYR A 32 -1.398 2.160 -3.393 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.426 1.306 -2.884 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.991 3.186 -4.235 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.907 1.471 -3.204 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.340 3.357 -4.561 1.00 0.00 C ATOM 463 CZ TYR A 32 1.286 2.497 -4.042 1.00 0.00 C ATOM 464 OH TYR A 32 2.614 2.666 -4.364 1.00 0.00 O ATOM 0 H TYR A 32 -1.571 3.386 -0.925 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.245 2.240 -1.425 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.168 0.974 -3.338 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.452 2.679 -3.625 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.719 0.500 -2.227 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.728 3.862 -4.642 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.649 0.799 -2.799 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.639 4.160 -5.219 1.00 0.00 H new ATOM 0 HH TYR A 32 2.710 3.434 -4.965 1.00 0.00 H new ATOM 474 N CYS A 33 -3.333 -0.153 -0.895 1.00 0.00 N ATOM 475 CA CYS A 33 -2.952 -1.367 -0.181 1.00 0.00 C ATOM 476 C CYS A 33 -1.501 -1.747 -0.469 1.00 0.00 C ATOM 477 O CYS A 33 -1.024 -1.627 -1.598 1.00 0.00 O ATOM 478 CB CYS A 33 -3.884 -2.526 -0.559 1.00 0.00 C ATOM 479 SG CYS A 33 -3.215 -4.186 -0.191 1.00 0.00 S ATOM 0 H CYS A 33 -4.150 -0.257 -1.497 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.046 -1.168 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.829 -2.403 -0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.105 -2.465 -1.625 1.00 0.00 H new ATOM 484 N ARG A 34 -0.814 -2.219 0.566 1.00 0.00 N ATOM 485 CA ARG A 34 0.576 -2.637 0.445 1.00 0.00 C ATOM 486 C ARG A 34 0.829 -3.873 1.302 1.00 0.00 C ATOM 487 O ARG A 34 0.556 -3.874 2.503 1.00 0.00 O ATOM 488 CB ARG A 34 1.515 -1.504 0.863 1.00 0.00 C ATOM 489 CG ARG A 34 2.039 -0.684 -0.306 1.00 0.00 C ATOM 490 CD ARG A 34 2.971 -1.502 -1.186 1.00 0.00 C ATOM 491 NE ARG A 34 4.260 -1.744 -0.543 1.00 0.00 N ATOM 492 CZ ARG A 34 5.254 -0.859 -0.517 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.113 0.328 -1.093 1.00 0.00 N ATOM 494 NH2 ARG A 34 6.393 -1.162 0.091 1.00 0.00 N ATOM 0 H ARG A 34 -1.202 -2.322 1.504 1.00 0.00 H new ATOM 0 HA ARG A 34 0.774 -2.884 -0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.989 -0.843 1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.360 -1.926 1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.201 -0.320 -0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.567 0.192 0.070 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.500 -2.456 -1.424 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.129 -0.980 -2.130 1.00 0.00 H new ATOM 0 HE ARG A 34 4.407 -2.644 -0.087 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.238 0.568 -1.560 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.879 1.001 -1.069 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.506 -2.072 0.538 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.156 -0.485 0.112 1.00 0.00 H new ATOM 508 N LYS A 35 1.345 -4.929 0.678 1.00 0.00 N ATOM 509 CA LYS A 35 1.626 -6.173 1.388 1.00 0.00 C ATOM 510 C LYS A 35 2.993 -6.140 2.074 1.00 0.00 C ATOM 511 O LYS A 35 3.551 -7.187 2.402 1.00 0.00 O ATOM 512 CB LYS A 35 1.557 -7.358 0.423 1.00 0.00 C ATOM 513 CG LYS A 35 0.187 -8.013 0.362 1.00 0.00 C ATOM 514 CD LYS A 35 0.063 -8.937 -0.837 1.00 0.00 C ATOM 515 CE LYS A 35 0.248 -8.183 -2.144 1.00 0.00 C ATOM 516 NZ LYS A 35 1.646 -8.277 -2.646 1.00 0.00 N ATOM 0 H LYS A 35 1.576 -4.948 -0.315 1.00 0.00 H new ATOM 0 HA LYS A 35 0.867 -6.288 2.162 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.834 -7.019 -0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.294 -8.103 0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.012 -8.578 1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.583 -7.243 0.310 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.807 -9.730 -0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.916 -9.417 -0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.435 -8.583 -2.894 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.016 -7.135 -1.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.973 -7.335 -2.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.263 -8.636 -1.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.680 -8.926 -3.458 1.00 0.00 H new ATOM 530 N LEU A 36 3.527 -4.941 2.294 1.00 0.00 N ATOM 531 CA LEU A 36 4.820 -4.791 2.943 1.00 0.00 C ATOM 532 C LEU A 36 5.912 -5.505 2.166 1.00 0.00 C ATOM 533 O LEU A 36 5.967 -6.734 2.128 1.00 0.00 O ATOM 534 CB LEU A 36 4.759 -5.313 4.376 1.00 0.00 C ATOM 535 CG LEU A 36 4.403 -4.247 5.411 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.081 -4.574 6.089 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.513 -4.105 6.442 1.00 0.00 C ATOM 0 H LEU A 36 3.082 -4.062 2.031 1.00 0.00 H new ATOM 0 HA LEU A 36 5.064 -3.729 2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.023 -6.116 4.428 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.724 -5.748 4.635 1.00 0.00 H new ATOM 0 HG LEU A 36 4.294 -3.294 4.893 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.847 -3.802 6.822 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.289 -4.616 5.341 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.158 -5.539 6.590 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.239 -3.341 7.169 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.659 -5.057 6.953 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.438 -3.816 5.943 1.00 0.00 H new ATOM 549 N GLY A 37 6.780 -4.720 1.547 1.00 0.00 N ATOM 550 CA GLY A 37 7.872 -5.279 0.772 1.00 0.00 C ATOM 551 C GLY A 37 9.026 -5.739 1.641 1.00 0.00 C ATOM 552 O GLY A 37 10.165 -5.310 1.447 1.00 0.00 O ATOM 0 H GLY A 37 6.749 -3.701 1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.504 -6.122 0.187 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.230 -4.532 0.064 1.00 0.00 H new ATOM 556 N THR A 38 8.737 -6.615 2.598 1.00 0.00 N ATOM 557 CA THR A 38 9.761 -7.134 3.495 1.00 0.00 C ATOM 558 C THR A 38 10.389 -8.398 2.918 1.00 0.00 C ATOM 559 O THR A 38 10.107 -9.507 3.372 1.00 0.00 O ATOM 560 CB THR A 38 9.166 -7.425 4.874 1.00 0.00 C ATOM 561 OG1 THR A 38 7.794 -7.766 4.768 1.00 0.00 O ATOM 562 CG2 THR A 38 9.280 -6.260 5.834 1.00 0.00 C ATOM 0 H THR A 38 7.801 -6.980 2.772 1.00 0.00 H new ATOM 0 HA THR A 38 10.538 -6.377 3.601 1.00 0.00 H new ATOM 0 HB THR A 38 9.748 -8.257 5.270 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.433 -7.950 5.660 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.839 -6.534 6.792 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.331 -6.008 5.977 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.753 -5.398 5.425 1.00 0.00 H new ATOM 570 N ALA A 39 11.243 -8.223 1.915 1.00 0.00 N ATOM 571 CA ALA A 39 11.912 -9.350 1.275 1.00 0.00 C ATOM 572 C ALA A 39 12.793 -10.109 2.262 1.00 0.00 C ATOM 573 O ALA A 39 13.173 -11.254 2.016 1.00 0.00 O ATOM 574 CB ALA A 39 12.735 -8.870 0.089 1.00 0.00 C ATOM 0 H ALA A 39 11.488 -7.312 1.528 1.00 0.00 H new ATOM 0 HA ALA A 39 11.144 -10.037 0.919 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.229 -9.721 -0.379 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.081 -8.386 -0.636 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.486 -8.158 0.432 1.00 0.00 H new ATOM 580 N MET A 40 13.113 -9.466 3.379 1.00 0.00 N ATOM 581 CA MET A 40 13.947 -10.082 4.404 1.00 0.00 C ATOM 582 C MET A 40 13.107 -10.939 5.345 1.00 0.00 C ATOM 583 O MET A 40 13.507 -12.041 5.722 1.00 0.00 O ATOM 584 CB MET A 40 14.691 -9.010 5.199 1.00 0.00 C ATOM 585 CG MET A 40 15.882 -9.544 5.979 1.00 0.00 C ATOM 586 SD MET A 40 17.120 -10.309 4.914 1.00 0.00 S ATOM 587 CE MET A 40 17.962 -8.862 4.281 1.00 0.00 C ATOM 0 H MET A 40 12.807 -8.518 3.598 1.00 0.00 H new ATOM 0 HA MET A 40 14.674 -10.725 3.907 1.00 0.00 H new ATOM 0 HB2 MET A 40 15.035 -8.235 4.514 1.00 0.00 H new ATOM 0 HB3 MET A 40 13.996 -8.537 5.893 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.342 -8.728 6.537 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.535 -10.274 6.710 1.00 0.00 H new ATOM 0 HE1 MET A 40 18.758 -9.171 3.604 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.252 -8.234 3.743 1.00 0.00 H new ATOM 0 HE3 MET A 40 18.389 -8.298 5.110 1.00 0.00 H new ATOM 597 N ASN A 41 11.940 -10.427 5.724 1.00 0.00 N ATOM 598 CA ASN A 41 11.045 -11.145 6.621 1.00 0.00 C ATOM 599 C ASN A 41 9.586 -10.783 6.350 1.00 0.00 C ATOM 600 O ASN A 41 8.962 -10.056 7.125 1.00 0.00 O ATOM 601 CB ASN A 41 11.397 -10.838 8.079 1.00 0.00 C ATOM 602 CG ASN A 41 11.181 -12.031 8.990 1.00 0.00 C ATOM 603 OD1 ASN A 41 10.068 -12.543 9.108 1.00 0.00 O ATOM 604 ND2 ASN A 41 12.249 -12.479 9.640 1.00 0.00 N ATOM 0 H ASN A 41 11.593 -9.516 5.423 1.00 0.00 H new ATOM 0 HA ASN A 41 11.172 -12.212 6.439 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.438 -10.522 8.140 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.790 -10.003 8.428 1.00 0.00 H new ATOM 0 HD21 ASN A 41 12.166 -13.279 10.268 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.152 -12.023 9.512 1.00 0.00 H new ATOM 611 N PRO A 42 9.018 -11.288 5.240 1.00 0.00 N ATOM 612 CA PRO A 42 7.629 -11.016 4.869 1.00 0.00 C ATOM 613 C PRO A 42 6.641 -11.879 5.651 1.00 0.00 C ATOM 614 O PRO A 42 7.021 -12.892 6.241 1.00 0.00 O ATOM 615 CB PRO A 42 7.595 -11.376 3.386 1.00 0.00 C ATOM 616 CG PRO A 42 8.615 -12.454 3.241 1.00 0.00 C ATOM 617 CD PRO A 42 9.688 -12.165 4.259 1.00 0.00 C ATOM 0 HA PRO A 42 7.337 -9.988 5.084 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.606 -11.722 3.084 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.836 -10.515 2.763 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.171 -13.434 3.413 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.029 -12.464 2.233 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.054 -13.080 4.725 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.548 -11.673 3.805 1.00 0.00 H new ATOM 625 N CYS A 43 5.375 -11.475 5.652 1.00 0.00 N ATOM 626 CA CYS A 43 4.340 -12.192 6.345 1.00 0.00 C ATOM 627 C CYS A 43 3.835 -13.357 5.509 1.00 0.00 C ATOM 628 O CYS A 43 4.580 -14.284 5.191 1.00 0.00 O ATOM 629 CB CYS A 43 3.209 -11.223 6.656 1.00 0.00 C ATOM 630 SG CYS A 43 3.734 -9.713 7.530 1.00 0.00 S ATOM 0 H CYS A 43 5.049 -10.638 5.168 1.00 0.00 H new ATOM 0 HA CYS A 43 4.738 -12.606 7.272 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.723 -10.938 5.723 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.462 -11.737 7.260 1.00 0.00 H new ATOM 635 N SER A 44 2.565 -13.297 5.167 1.00 0.00 N ATOM 636 CA SER A 44 1.934 -14.336 4.374 1.00 0.00 C ATOM 637 C SER A 44 2.217 -14.140 2.887 1.00 0.00 C ATOM 638 O SER A 44 1.888 -13.102 2.314 1.00 0.00 O ATOM 639 CB SER A 44 0.424 -14.352 4.622 1.00 0.00 C ATOM 640 OG SER A 44 0.098 -15.186 5.721 1.00 0.00 O ATOM 0 H SER A 44 1.943 -12.532 5.428 1.00 0.00 H new ATOM 0 HA SER A 44 2.355 -15.294 4.679 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.073 -13.338 4.814 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.091 -14.704 3.728 1.00 0.00 H new ATOM 0 HG SER A 44 -0.872 -15.179 5.861 1.00 0.00 H new