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 Set 1.1: A 23 TYR OH : rot 68:sc= 1.96 USER MOD Set 1.2: A 32 TYR OH : rot -130:sc= -0.389 USER MOD Single : A 1 CYS N :NH3+ 152:sc= 1 (180deg=0.111) USER MOD Single : A 5 HIS : no HD1:sc= -0.624 X(o=-0.62,f=-0.2) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 12 GLN : amide:sc= -2.33 K(o=-2.3,f=-5.3!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.963 X(o=-0.96,f=-1.3) USER MOD Single : A 35 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.207) USER MOD Single : A 38 THR OG1 : rot 171:sc= -0.887 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.285 X(o=-0.28,f=-0.28) USER MOD Single : A 44 SER OG : rot -61:sc= 0.576 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.846 -4.234 3.020 1.00 0.00 N ATOM 2 CA CYS A 1 -11.500 -3.599 3.071 1.00 0.00 C ATOM 3 C CYS A 1 -11.012 -3.250 1.668 1.00 0.00 C ATOM 4 O CYS A 1 -11.806 -3.147 0.732 1.00 0.00 O ATOM 5 CB CYS A 1 -10.502 -4.551 3.756 1.00 0.00 C ATOM 6 SG CYS A 1 -11.232 -6.040 4.519 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.962 -4.868 3.836 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.579 -3.497 3.048 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.939 -4.781 2.140 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.572 -2.676 3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.764 -4.867 3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.966 -3.995 4.526 1.00 0.00 H new ATOM 11 N VAL A 2 -9.700 -3.070 1.525 1.00 0.00 N ATOM 12 CA VAL A 2 -9.111 -2.738 0.234 1.00 0.00 C ATOM 13 C VAL A 2 -8.668 -3.994 -0.492 1.00 0.00 C ATOM 14 O VAL A 2 -8.546 -5.062 0.109 1.00 0.00 O ATOM 15 CB VAL A 2 -7.905 -1.786 0.386 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.544 -1.162 -0.951 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.198 -0.709 1.421 1.00 0.00 C ATOM 0 H VAL A 2 -9.027 -3.149 2.288 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.881 -2.232 -0.348 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.051 -2.368 0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.692 -0.494 -0.823 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.286 -1.947 -1.661 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.395 -0.596 -1.330 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.336 -0.049 1.513 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.067 -0.130 1.108 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.402 -1.176 2.385 1.00 0.00 H new ATOM 27 N ARG A 3 -8.442 -3.868 -1.793 1.00 0.00 N ATOM 28 CA ARG A 3 -8.032 -5.005 -2.596 1.00 0.00 C ATOM 29 C ARG A 3 -6.547 -5.301 -2.413 1.00 0.00 C ATOM 30 O ARG A 3 -5.919 -4.821 -1.470 1.00 0.00 O ATOM 31 CB ARG A 3 -8.344 -4.751 -4.074 1.00 0.00 C ATOM 32 CG ARG A 3 -9.720 -4.150 -4.311 1.00 0.00 C ATOM 33 CD ARG A 3 -10.347 -4.683 -5.589 1.00 0.00 C ATOM 34 NE ARG A 3 -11.744 -4.275 -5.725 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.125 -3.071 -6.146 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.221 -2.156 -6.471 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.416 -2.781 -6.241 1.00 0.00 N ATOM 0 H ARG A 3 -8.536 -2.994 -2.310 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.594 -5.876 -2.260 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.589 -4.082 -4.486 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.269 -5.692 -4.619 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.368 -4.377 -3.464 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.639 -3.065 -4.369 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.779 -4.325 -6.448 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.285 -5.771 -5.597 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.468 -4.951 -5.484 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.227 -2.373 -6.399 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.520 -1.235 -6.793 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.115 -3.480 -5.992 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.709 -1.859 -6.563 1.00 0.00 H new ATOM 51 N LEU A 4 -5.993 -6.100 -3.319 1.00 0.00 N ATOM 52 CA LEU A 4 -4.591 -6.476 -3.262 1.00 0.00 C ATOM 53 C LEU A 4 -3.689 -5.281 -3.547 1.00 0.00 C ATOM 54 O LEU A 4 -2.564 -5.209 -3.053 1.00 0.00 O ATOM 55 CB LEU A 4 -4.319 -7.584 -4.273 1.00 0.00 C ATOM 56 CG LEU A 4 -2.949 -8.239 -4.145 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.005 -9.415 -3.182 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.436 -8.680 -5.507 1.00 0.00 C ATOM 0 H LEU A 4 -6.502 -6.501 -4.107 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.371 -6.833 -2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.085 -8.352 -4.166 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.418 -7.173 -5.278 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.253 -7.503 -3.742 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.017 -9.869 -3.104 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.322 -9.066 -2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.716 -10.154 -3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.457 -9.145 -5.394 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.131 -9.398 -5.942 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.352 -7.813 -6.162 1.00 0.00 H new ATOM 70 N HIS A 5 -4.190 -4.346 -4.343 1.00 0.00 N ATOM 71 CA HIS A 5 -3.434 -3.158 -4.690 1.00 0.00 C ATOM 72 C HIS A 5 -4.361 -2.010 -5.079 1.00 0.00 C ATOM 73 O HIS A 5 -4.138 -1.329 -6.079 1.00 0.00 O ATOM 74 CB HIS A 5 -2.451 -3.454 -5.827 1.00 0.00 C ATOM 75 CG HIS A 5 -2.961 -4.455 -6.819 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.148 -5.381 -7.439 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.209 -4.675 -7.295 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.874 -6.126 -8.253 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.127 -5.718 -8.184 1.00 0.00 N ATOM 0 H HIS A 5 -5.120 -4.391 -4.760 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.868 -2.856 -3.809 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.221 -2.524 -6.348 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.517 -3.821 -5.402 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.103 -4.131 -7.026 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.505 -6.932 -8.870 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.908 -6.114 -8.707 1.00 0.00 H new ATOM 88 N GLU A 6 -5.400 -1.800 -4.277 1.00 0.00 N ATOM 89 CA GLU A 6 -6.359 -0.732 -4.533 1.00 0.00 C ATOM 90 C GLU A 6 -6.168 0.416 -3.546 1.00 0.00 C ATOM 91 O GLU A 6 -5.604 0.233 -2.467 1.00 0.00 O ATOM 92 CB GLU A 6 -7.788 -1.267 -4.439 1.00 0.00 C ATOM 93 CG GLU A 6 -8.837 -0.289 -4.943 1.00 0.00 C ATOM 94 CD GLU A 6 -8.560 0.188 -6.354 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.964 -0.585 -7.135 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.939 1.333 -6.680 1.00 0.00 O ATOM 0 H GLU A 6 -5.599 -2.355 -3.445 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.186 -0.355 -5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.860 -2.191 -5.012 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.006 -1.518 -3.401 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.817 -0.765 -4.910 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.878 0.571 -4.274 1.00 0.00 H new ATOM 103 N SER A 7 -6.639 1.600 -3.924 1.00 0.00 N ATOM 104 CA SER A 7 -6.522 2.778 -3.074 1.00 0.00 C ATOM 105 C SER A 7 -7.510 2.717 -1.913 1.00 0.00 C ATOM 106 O SER A 7 -8.616 2.193 -2.053 1.00 0.00 O ATOM 107 CB SER A 7 -6.758 4.049 -3.893 1.00 0.00 C ATOM 108 OG SER A 7 -8.129 4.196 -4.222 1.00 0.00 O ATOM 0 H SER A 7 -7.106 1.769 -4.815 1.00 0.00 H new ATOM 0 HA SER A 7 -5.512 2.798 -2.665 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.421 4.918 -3.327 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.163 4.013 -4.806 1.00 0.00 H new ATOM 0 HG SER A 7 -8.254 5.016 -4.744 1.00 0.00 H new ATOM 114 N CYS A 8 -7.103 3.254 -0.767 1.00 0.00 N ATOM 115 CA CYS A 8 -7.949 3.262 0.419 1.00 0.00 C ATOM 116 C CYS A 8 -8.416 4.678 0.756 1.00 0.00 C ATOM 117 O CYS A 8 -9.425 4.859 1.436 1.00 0.00 O ATOM 118 CB CYS A 8 -7.197 2.667 1.612 1.00 0.00 C ATOM 119 SG CYS A 8 -5.759 3.651 2.148 1.00 0.00 S ATOM 0 H CYS A 8 -6.190 3.690 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.827 2.652 0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.887 2.566 2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.861 1.663 1.352 1.00 0.00 H new ATOM 124 N LEU A 9 -7.669 5.672 0.268 1.00 0.00 N ATOM 125 CA LEU A 9 -7.976 7.089 0.501 1.00 0.00 C ATOM 126 C LEU A 9 -8.775 7.306 1.785 1.00 0.00 C ATOM 127 O LEU A 9 -10.004 7.244 1.784 1.00 0.00 O ATOM 128 CB LEU A 9 -8.750 7.659 -0.690 1.00 0.00 C ATOM 129 CG LEU A 9 -9.006 9.167 -0.635 1.00 0.00 C ATOM 130 CD1 LEU A 9 -7.703 9.922 -0.423 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.696 9.635 -1.906 1.00 0.00 C ATOM 0 H LEU A 9 -6.835 5.519 -0.299 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.026 7.611 0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.200 7.432 -1.603 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.709 7.145 -0.760 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.663 9.375 0.209 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.905 10.993 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.248 9.606 0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.021 9.709 -1.246 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.871 10.709 -1.851 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.064 9.414 -2.766 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.649 9.118 -2.014 1.00 0.00 H new ATOM 143 N GLY A 10 -8.063 7.563 2.880 1.00 0.00 N ATOM 144 CA GLY A 10 -8.717 7.787 4.155 1.00 0.00 C ATOM 145 C GLY A 10 -7.930 7.214 5.317 1.00 0.00 C ATOM 146 O GLY A 10 -8.032 7.697 6.445 1.00 0.00 O ATOM 0 H GLY A 10 -7.045 7.620 2.905 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.855 8.858 4.306 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.710 7.337 4.135 1.00 0.00 H new ATOM 150 N GLN A 11 -7.140 6.176 5.041 1.00 0.00 N ATOM 151 CA GLN A 11 -6.324 5.524 6.066 1.00 0.00 C ATOM 152 C GLN A 11 -7.171 4.676 7.018 1.00 0.00 C ATOM 153 O GLN A 11 -6.632 3.943 7.847 1.00 0.00 O ATOM 154 CB GLN A 11 -5.537 6.565 6.865 1.00 0.00 C ATOM 155 CG GLN A 11 -4.943 7.671 6.009 1.00 0.00 C ATOM 156 CD GLN A 11 -3.906 8.490 6.753 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.921 8.566 7.981 1.00 0.00 O ATOM 158 NE2 GLN A 11 -2.996 9.110 6.008 1.00 0.00 N ATOM 0 H GLN A 11 -7.048 5.767 4.111 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.631 4.860 5.550 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.194 7.009 7.612 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.733 6.064 7.405 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.486 7.233 5.121 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.742 8.328 5.665 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.021 9.020 4.992 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.273 9.676 6.452 1.00 0.00 H new ATOM 167 N GLN A 12 -8.494 4.768 6.897 1.00 0.00 N ATOM 168 CA GLN A 12 -9.393 4.002 7.747 1.00 0.00 C ATOM 169 C GLN A 12 -9.752 2.663 7.103 1.00 0.00 C ATOM 170 O GLN A 12 -10.272 1.767 7.766 1.00 0.00 O ATOM 171 CB GLN A 12 -10.673 4.798 8.046 1.00 0.00 C ATOM 172 CG GLN A 12 -10.649 6.245 7.570 1.00 0.00 C ATOM 173 CD GLN A 12 -11.130 6.395 6.140 1.00 0.00 C ATOM 174 OE1 GLN A 12 -11.024 5.471 5.336 1.00 0.00 O ATOM 175 NE2 GLN A 12 -11.662 7.568 5.815 1.00 0.00 N ATOM 0 H GLN A 12 -8.964 5.366 6.218 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.873 3.807 8.685 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.517 4.290 7.580 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.849 4.787 9.122 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.275 6.850 8.226 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.634 6.634 7.651 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.731 8.308 6.514 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.002 7.729 4.867 1.00 0.00 H new ATOM 184 N VAL A 13 -9.481 2.538 5.805 1.00 0.00 N ATOM 185 CA VAL A 13 -9.782 1.312 5.075 1.00 0.00 C ATOM 186 C VAL A 13 -8.527 0.475 4.837 1.00 0.00 C ATOM 187 O VAL A 13 -7.873 0.608 3.802 1.00 0.00 O ATOM 188 CB VAL A 13 -10.442 1.619 3.716 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.919 0.339 3.049 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.593 2.598 3.891 1.00 0.00 C ATOM 0 H VAL A 13 -9.054 3.271 5.239 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.475 0.744 5.695 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.696 2.080 3.069 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.382 0.578 2.091 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.070 -0.325 2.886 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.648 -0.156 3.691 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.047 2.803 2.921 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.340 2.166 4.557 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.218 3.527 4.320 1.00 0.00 H new ATOM 200 N PRO A 14 -8.173 -0.407 5.790 1.00 0.00 N ATOM 201 CA PRO A 14 -6.993 -1.266 5.666 1.00 0.00 C ATOM 202 C PRO A 14 -7.173 -2.340 4.601 1.00 0.00 C ATOM 203 O PRO A 14 -8.295 -2.654 4.205 1.00 0.00 O ATOM 204 CB PRO A 14 -6.870 -1.908 7.049 1.00 0.00 C ATOM 205 CG PRO A 14 -8.251 -1.877 7.607 1.00 0.00 C ATOM 206 CD PRO A 14 -8.897 -0.636 7.056 1.00 0.00 C ATOM 0 HA PRO A 14 -6.110 -0.703 5.363 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.494 -2.929 6.979 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.175 -1.355 7.681 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.808 -2.768 7.317 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.230 -1.854 8.697 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.964 -0.779 6.888 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.792 0.208 7.737 1.00 0.00 H new ATOM 214 N CYS A 15 -6.062 -2.902 4.140 1.00 0.00 N ATOM 215 CA CYS A 15 -6.100 -3.942 3.118 1.00 0.00 C ATOM 216 C CYS A 15 -6.789 -5.202 3.635 1.00 0.00 C ATOM 217 O CYS A 15 -6.527 -5.655 4.749 1.00 0.00 O ATOM 218 CB CYS A 15 -4.689 -4.285 2.645 1.00 0.00 C ATOM 219 SG CYS A 15 -4.643 -5.244 1.097 1.00 0.00 S ATOM 0 H CYS A 15 -5.124 -2.656 4.457 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.675 -3.554 2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.128 -3.361 2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.182 -4.850 3.427 1.00 0.00 H new ATOM 224 N CYS A 16 -7.665 -5.766 2.811 1.00 0.00 N ATOM 225 CA CYS A 16 -8.390 -6.980 3.167 1.00 0.00 C ATOM 226 C CYS A 16 -7.477 -8.210 3.131 1.00 0.00 C ATOM 227 O CYS A 16 -7.906 -9.315 3.463 1.00 0.00 O ATOM 228 CB CYS A 16 -9.571 -7.184 2.217 1.00 0.00 C ATOM 229 SG CYS A 16 -11.178 -7.437 3.044 1.00 0.00 S ATOM 0 H CYS A 16 -7.891 -5.399 1.887 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.758 -6.861 4.186 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.647 -6.316 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.365 -8.046 1.582 1.00 0.00 H new ATOM 234 N ASP A 17 -6.224 -8.020 2.717 1.00 0.00 N ATOM 235 CA ASP A 17 -5.278 -9.129 2.630 1.00 0.00 C ATOM 236 C ASP A 17 -4.420 -9.242 3.894 1.00 0.00 C ATOM 237 O ASP A 17 -3.986 -8.235 4.457 1.00 0.00 O ATOM 238 CB ASP A 17 -4.378 -8.960 1.404 1.00 0.00 C ATOM 239 CG ASP A 17 -4.213 -10.250 0.626 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.142 -10.615 -0.124 1.00 0.00 O ATOM 241 OD2 ASP A 17 -3.153 -10.896 0.766 1.00 0.00 O ATOM 0 H ASP A 17 -5.844 -7.115 2.439 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.856 -10.048 2.534 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.799 -8.196 0.750 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.399 -8.603 1.722 1.00 0.00 H new ATOM 246 N PRO A 18 -4.152 -10.481 4.349 1.00 0.00 N ATOM 247 CA PRO A 18 -3.336 -10.724 5.541 1.00 0.00 C ATOM 248 C PRO A 18 -1.966 -10.069 5.430 1.00 0.00 C ATOM 249 O PRO A 18 -1.308 -10.155 4.394 1.00 0.00 O ATOM 250 CB PRO A 18 -3.203 -12.253 5.597 1.00 0.00 C ATOM 251 CG PRO A 18 -3.616 -12.737 4.248 1.00 0.00 C ATOM 252 CD PRO A 18 -4.611 -11.737 3.736 1.00 0.00 C ATOM 0 HA PRO A 18 -3.789 -10.302 6.438 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.179 -12.550 5.824 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.838 -12.674 6.377 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.758 -12.810 3.580 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.058 -13.731 4.309 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.606 -11.682 2.647 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.628 -11.987 4.038 1.00 0.00 H new ATOM 260 N CYS A 19 -1.545 -9.408 6.502 1.00 0.00 N ATOM 261 CA CYS A 19 -0.255 -8.727 6.523 1.00 0.00 C ATOM 262 C CYS A 19 -0.219 -7.583 5.507 1.00 0.00 C ATOM 263 O CYS A 19 0.847 -7.045 5.208 1.00 0.00 O ATOM 264 CB CYS A 19 0.876 -9.720 6.235 1.00 0.00 C ATOM 265 SG CYS A 19 2.549 -9.013 6.406 1.00 0.00 S ATOM 0 H CYS A 19 -2.078 -9.329 7.368 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.114 -8.305 7.518 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.781 -10.569 6.912 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.758 -10.105 5.222 1.00 0.00 H new ATOM 270 N ALA A 20 -1.384 -7.207 4.982 1.00 0.00 N ATOM 271 CA ALA A 20 -1.459 -6.123 4.011 1.00 0.00 C ATOM 272 C ALA A 20 -2.029 -4.860 4.644 1.00 0.00 C ATOM 273 O ALA A 20 -3.064 -4.898 5.310 1.00 0.00 O ATOM 274 CB ALA A 20 -2.297 -6.543 2.812 1.00 0.00 C ATOM 0 H ALA A 20 -2.281 -7.635 5.212 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.447 -5.902 3.670 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.344 -5.723 2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.843 -7.413 2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.305 -6.794 3.143 1.00 0.00 H new ATOM 280 N THR A 21 -1.345 -3.742 4.436 1.00 0.00 N ATOM 281 CA THR A 21 -1.779 -2.462 4.985 1.00 0.00 C ATOM 282 C THR A 21 -1.643 -1.355 3.948 1.00 0.00 C ATOM 283 O THR A 21 -0.705 -1.348 3.150 1.00 0.00 O ATOM 284 CB THR A 21 -0.960 -2.116 6.230 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.430 -0.918 6.822 1.00 0.00 O ATOM 286 CG2 THR A 21 0.516 -1.939 5.947 1.00 0.00 C ATOM 0 H THR A 21 -0.485 -3.695 3.890 1.00 0.00 H new ATOM 0 HA THR A 21 -2.830 -2.548 5.262 1.00 0.00 H new ATOM 0 HB THR A 21 -1.085 -2.965 6.902 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.895 -0.714 7.617 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.037 -1.695 6.873 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.921 -2.863 5.535 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.654 -1.131 5.229 1.00 0.00 H new ATOM 294 N CYS A 22 -2.587 -0.420 3.962 1.00 0.00 N ATOM 295 CA CYS A 22 -2.574 0.693 3.020 1.00 0.00 C ATOM 296 C CYS A 22 -1.494 1.708 3.379 1.00 0.00 C ATOM 297 O CYS A 22 -1.337 2.078 4.542 1.00 0.00 O ATOM 298 CB CYS A 22 -3.938 1.377 2.992 1.00 0.00 C ATOM 299 SG CYS A 22 -4.167 2.521 1.591 1.00 0.00 S ATOM 0 H CYS A 22 -3.370 -0.411 4.615 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.351 0.292 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.715 0.613 2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.076 1.927 3.923 1.00 0.00 H new ATOM 304 N TYR A 23 -0.755 2.158 2.370 1.00 0.00 N ATOM 305 CA TYR A 23 0.304 3.139 2.577 1.00 0.00 C ATOM 306 C TYR A 23 0.201 4.265 1.549 1.00 0.00 C ATOM 307 O TYR A 23 -0.135 4.026 0.387 1.00 0.00 O ATOM 308 CB TYR A 23 1.682 2.470 2.508 1.00 0.00 C ATOM 309 CG TYR A 23 2.222 2.290 1.104 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.528 1.542 0.163 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.427 2.868 0.724 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.019 1.374 -1.118 1.00 0.00 C ATOM 313 CE2 TYR A 23 3.925 2.705 -0.555 1.00 0.00 C ATOM 314 CZ TYR A 23 3.217 1.957 -1.472 1.00 0.00 C ATOM 315 OH TYR A 23 3.708 1.790 -2.748 1.00 0.00 O ATOM 0 H TYR A 23 -0.870 1.859 1.402 1.00 0.00 H new ATOM 0 HA TYR A 23 0.182 3.569 3.571 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.391 3.066 3.083 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.623 1.494 2.989 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.589 1.084 0.436 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.984 3.454 1.440 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.467 0.789 -1.838 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.863 3.161 -0.835 1.00 0.00 H new ATOM 0 HH TYR A 23 3.131 2.260 -3.385 1.00 0.00 H new ATOM 325 N CYS A 24 0.483 5.487 1.987 1.00 0.00 N ATOM 326 CA CYS A 24 0.414 6.649 1.111 1.00 0.00 C ATOM 327 C CYS A 24 1.789 7.008 0.558 1.00 0.00 C ATOM 328 O CYS A 24 2.763 7.105 1.304 1.00 0.00 O ATOM 329 CB CYS A 24 -0.172 7.844 1.863 1.00 0.00 C ATOM 330 SG CYS A 24 -1.698 7.465 2.784 1.00 0.00 S ATOM 0 H CYS A 24 0.762 5.698 2.945 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.235 6.397 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.576 8.224 2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.379 8.643 1.151 1.00 0.00 H new ATOM 335 N ARG A 25 1.859 7.211 -0.754 1.00 0.00 N ATOM 336 CA ARG A 25 3.113 7.568 -1.407 1.00 0.00 C ATOM 337 C ARG A 25 3.501 9.013 -1.108 1.00 0.00 C ATOM 338 O ARG A 25 4.607 9.450 -1.425 1.00 0.00 O ATOM 339 CB ARG A 25 3.011 7.351 -2.914 1.00 0.00 C ATOM 340 CG ARG A 25 4.051 6.389 -3.463 1.00 0.00 C ATOM 341 CD ARG A 25 5.195 7.126 -4.142 1.00 0.00 C ATOM 342 NE ARG A 25 6.442 7.017 -3.387 1.00 0.00 N ATOM 343 CZ ARG A 25 7.611 7.489 -3.814 1.00 0.00 C ATOM 344 NH1 ARG A 25 7.697 8.103 -4.988 1.00 0.00 N ATOM 345 NH2 ARG A 25 8.696 7.347 -3.066 1.00 0.00 N ATOM 0 H ARG A 25 1.062 7.134 -1.386 1.00 0.00 H new ATOM 0 HA ARG A 25 3.893 6.919 -1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.017 6.972 -3.151 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.115 8.312 -3.419 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.444 5.776 -2.652 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.580 5.712 -4.176 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.342 6.723 -5.144 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.931 8.177 -4.257 1.00 0.00 H new ATOM 0 HE ARG A 25 6.415 6.552 -2.480 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.865 8.215 -5.567 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.595 8.463 -5.311 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.635 6.876 -2.163 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.592 7.709 -3.393 1.00 0.00 H new ATOM 359 N PHE A 26 2.585 9.747 -0.488 1.00 0.00 N ATOM 360 CA PHE A 26 2.821 11.137 -0.135 1.00 0.00 C ATOM 361 C PHE A 26 2.151 11.450 1.201 1.00 0.00 C ATOM 362 O PHE A 26 1.938 10.554 2.017 1.00 0.00 O ATOM 363 CB PHE A 26 2.285 12.055 -1.241 1.00 0.00 C ATOM 364 CG PHE A 26 3.272 13.096 -1.689 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.041 13.789 -0.766 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.431 13.381 -3.036 1.00 0.00 C ATOM 367 CE1 PHE A 26 4.947 14.746 -1.180 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.336 14.338 -3.454 1.00 0.00 C ATOM 369 CZ PHE A 26 5.095 15.021 -2.525 1.00 0.00 C ATOM 0 H PHE A 26 1.666 9.397 -0.219 1.00 0.00 H new ATOM 0 HA PHE A 26 3.893 11.309 -0.035 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.996 11.447 -2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.383 12.551 -0.884 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.930 13.578 0.287 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.841 12.849 -3.767 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.540 15.279 -0.452 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.449 14.551 -4.507 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.803 15.769 -2.850 1.00 0.00 H new ATOM 379 N PHE A 27 1.811 12.716 1.423 1.00 0.00 N ATOM 380 CA PHE A 27 1.164 13.124 2.650 1.00 0.00 C ATOM 381 C PHE A 27 -0.106 12.309 2.877 1.00 0.00 C ATOM 382 O PHE A 27 -0.156 11.446 3.755 1.00 0.00 O ATOM 383 CB PHE A 27 0.832 14.619 2.599 1.00 0.00 C ATOM 384 CG PHE A 27 1.252 15.321 1.336 1.00 0.00 C ATOM 385 CD1 PHE A 27 2.510 15.892 1.232 1.00 0.00 C ATOM 386 CD2 PHE A 27 0.388 15.410 0.257 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.900 16.538 0.073 1.00 0.00 C ATOM 388 CE2 PHE A 27 0.772 16.054 -0.903 1.00 0.00 C ATOM 389 CZ PHE A 27 2.029 16.620 -0.996 1.00 0.00 C ATOM 0 H PHE A 27 1.977 13.475 0.762 1.00 0.00 H new ATOM 0 HA PHE A 27 1.846 12.943 3.481 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.244 14.741 2.724 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.310 15.111 3.446 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.194 15.832 2.066 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.597 14.971 0.323 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.884 16.978 0.004 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.089 16.115 -1.738 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.330 17.125 -1.902 1.00 0.00 H new ATOM 399 N ASN A 28 -1.125 12.581 2.071 1.00 0.00 N ATOM 400 CA ASN A 28 -2.393 11.870 2.169 1.00 0.00 C ATOM 401 C ASN A 28 -3.141 11.918 0.842 1.00 0.00 C ATOM 402 O ASN A 28 -4.086 12.691 0.682 1.00 0.00 O ATOM 403 CB ASN A 28 -3.255 12.471 3.281 1.00 0.00 C ATOM 404 CG ASN A 28 -3.330 13.983 3.203 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.461 14.687 3.718 1.00 0.00 O ATOM 406 ND2 ASN A 28 -4.372 14.491 2.558 1.00 0.00 N ATOM 0 H ASN A 28 -1.097 13.292 1.340 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.183 10.828 2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.261 12.057 3.220 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.848 12.180 4.249 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.476 15.502 2.474 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -5.069 13.870 2.146 1.00 0.00 H new ATOM 413 N ALA A 29 -2.714 11.094 -0.114 1.00 0.00 N ATOM 414 CA ALA A 29 -3.355 11.065 -1.424 1.00 0.00 C ATOM 415 C ALA A 29 -3.207 9.702 -2.095 1.00 0.00 C ATOM 416 O ALA A 29 -4.196 9.011 -2.338 1.00 0.00 O ATOM 417 CB ALA A 29 -2.777 12.155 -2.315 1.00 0.00 C ATOM 0 H ALA A 29 -1.935 10.445 -0.006 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.419 11.247 -1.276 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.263 12.124 -3.290 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.947 13.129 -1.856 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.706 11.994 -2.438 1.00 0.00 H new ATOM 423 N PHE A 30 -1.970 9.323 -2.400 1.00 0.00 N ATOM 424 CA PHE A 30 -1.703 8.045 -3.052 1.00 0.00 C ATOM 425 C PHE A 30 -1.619 6.914 -2.030 1.00 0.00 C ATOM 426 O PHE A 30 -0.566 6.301 -1.853 1.00 0.00 O ATOM 427 CB PHE A 30 -0.402 8.125 -3.853 1.00 0.00 C ATOM 428 CG PHE A 30 -0.558 8.801 -5.188 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.227 10.009 -5.293 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.034 8.226 -6.334 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.372 10.633 -6.517 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.177 8.845 -7.563 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.845 10.050 -7.654 1.00 0.00 C ATOM 0 H PHE A 30 -1.138 9.881 -2.207 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.529 7.831 -3.730 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.343 8.663 -3.267 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.018 7.117 -4.008 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.640 10.469 -4.407 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.492 7.285 -6.267 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.896 11.575 -6.585 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.233 8.386 -8.450 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.956 10.536 -8.612 1.00 0.00 H new ATOM 443 N CYS A 31 -2.735 6.642 -1.361 1.00 0.00 N ATOM 444 CA CYS A 31 -2.788 5.586 -0.357 1.00 0.00 C ATOM 445 C CYS A 31 -3.413 4.316 -0.924 1.00 0.00 C ATOM 446 O CYS A 31 -4.588 4.303 -1.294 1.00 0.00 O ATOM 447 CB CYS A 31 -3.581 6.055 0.866 1.00 0.00 C ATOM 448 SG CYS A 31 -3.172 7.743 1.416 1.00 0.00 S ATOM 0 H CYS A 31 -3.615 7.139 -1.496 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.765 5.359 -0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.645 6.008 0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.402 5.363 1.689 1.00 0.00 H new ATOM 453 N TYR A 32 -2.624 3.247 -0.987 1.00 0.00 N ATOM 454 CA TYR A 32 -3.108 1.971 -1.506 1.00 0.00 C ATOM 455 C TYR A 32 -2.586 0.804 -0.672 1.00 0.00 C ATOM 456 O TYR A 32 -1.600 0.936 0.052 1.00 0.00 O ATOM 457 CB TYR A 32 -2.703 1.791 -2.973 1.00 0.00 C ATOM 458 CG TYR A 32 -1.327 2.324 -3.305 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.066 3.687 -3.290 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.292 1.461 -3.640 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.189 4.177 -3.598 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.967 1.942 -3.948 1.00 0.00 C ATOM 463 CZ TYR A 32 1.201 3.300 -3.925 1.00 0.00 C ATOM 464 OH TYR A 32 2.454 3.784 -4.232 1.00 0.00 O ATOM 0 H TYR A 32 -1.649 3.239 -0.686 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.196 1.980 -1.442 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.739 0.730 -3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.437 2.291 -3.605 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.857 4.376 -3.033 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.474 0.397 -3.660 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.376 5.241 -3.583 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.762 1.258 -4.205 1.00 0.00 H new ATOM 0 HH TYR A 32 2.761 3.386 -5.073 1.00 0.00 H new ATOM 474 N CYS A 33 -3.262 -0.338 -0.776 1.00 0.00 N ATOM 475 CA CYS A 33 -2.877 -1.531 -0.029 1.00 0.00 C ATOM 476 C CYS A 33 -1.440 -1.944 -0.340 1.00 0.00 C ATOM 477 O CYS A 33 -0.982 -1.841 -1.479 1.00 0.00 O ATOM 478 CB CYS A 33 -3.839 -2.687 -0.346 1.00 0.00 C ATOM 479 SG CYS A 33 -3.178 -4.350 0.014 1.00 0.00 S ATOM 0 H CYS A 33 -4.081 -0.461 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.936 -1.295 1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.757 -2.545 0.224 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.108 -2.639 -1.401 1.00 0.00 H new ATOM 484 N ARG A 34 -0.743 -2.430 0.683 1.00 0.00 N ATOM 485 CA ARG A 34 0.635 -2.880 0.535 1.00 0.00 C ATOM 486 C ARG A 34 0.871 -4.149 1.347 1.00 0.00 C ATOM 487 O ARG A 34 0.563 -4.200 2.538 1.00 0.00 O ATOM 488 CB ARG A 34 1.607 -1.787 0.982 1.00 0.00 C ATOM 489 CG ARG A 34 3.054 -2.069 0.606 1.00 0.00 C ATOM 490 CD ARG A 34 3.937 -0.854 0.837 1.00 0.00 C ATOM 491 NE ARG A 34 5.276 -1.034 0.279 1.00 0.00 N ATOM 492 CZ ARG A 34 5.536 -1.067 -1.026 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.554 -0.932 -1.909 1.00 0.00 N ATOM 494 NH2 ARG A 34 6.782 -1.234 -1.448 1.00 0.00 N ATOM 0 H ARG A 34 -1.114 -2.522 1.629 1.00 0.00 H new ATOM 0 HA ARG A 34 0.812 -3.098 -0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.303 -0.839 0.539 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.537 -1.670 2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.427 -2.908 1.194 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.108 -2.365 -0.442 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.472 0.023 0.387 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.014 -0.660 1.907 1.00 0.00 H new ATOM 0 HE ARG A 34 6.056 -1.140 0.927 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.594 -0.802 -1.589 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.759 -0.958 -2.908 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.540 -1.337 -0.773 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.983 -1.260 -2.448 1.00 0.00 H new ATOM 508 N LYS A 35 1.412 -5.177 0.699 1.00 0.00 N ATOM 509 CA LYS A 35 1.680 -6.446 1.367 1.00 0.00 C ATOM 510 C LYS A 35 3.031 -6.435 2.083 1.00 0.00 C ATOM 511 O LYS A 35 3.648 -7.484 2.268 1.00 0.00 O ATOM 512 CB LYS A 35 1.637 -7.594 0.359 1.00 0.00 C ATOM 513 CG LYS A 35 0.328 -7.676 -0.412 1.00 0.00 C ATOM 514 CD LYS A 35 0.564 -7.741 -1.912 1.00 0.00 C ATOM 515 CE LYS A 35 0.832 -6.363 -2.496 1.00 0.00 C ATOM 516 NZ LYS A 35 2.281 -6.141 -2.758 1.00 0.00 N ATOM 0 H LYS A 35 1.673 -5.156 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 35 0.903 -6.592 2.118 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.459 -7.478 -0.347 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.799 -8.535 0.885 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.228 -8.557 -0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.288 -6.808 -0.177 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.410 -8.396 -2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.306 -8.180 -2.399 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.274 -6.248 -3.425 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.467 -5.600 -1.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.398 -5.325 -3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.772 -5.955 -1.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.687 -6.988 -3.205 1.00 0.00 H new ATOM 530 N LEU A 36 3.484 -5.252 2.489 1.00 0.00 N ATOM 531 CA LEU A 36 4.755 -5.116 3.182 1.00 0.00 C ATOM 532 C LEU A 36 5.900 -5.663 2.346 1.00 0.00 C ATOM 533 O LEU A 36 6.031 -6.873 2.159 1.00 0.00 O ATOM 534 CB LEU A 36 4.700 -5.820 4.536 1.00 0.00 C ATOM 535 CG LEU A 36 4.312 -4.907 5.697 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.037 -5.400 6.367 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.446 -4.809 6.706 1.00 0.00 C ATOM 0 H LEU A 36 2.986 -4.373 2.348 1.00 0.00 H new ATOM 0 HA LEU A 36 4.937 -4.054 3.345 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.985 -6.641 4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.675 -6.261 4.744 1.00 0.00 H new ATOM 0 HG LEU A 36 4.124 -3.910 5.298 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.779 -4.735 7.191 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.225 -5.410 5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.194 -6.409 6.750 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.149 -4.154 7.525 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.671 -5.801 7.098 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.332 -4.402 6.219 1.00 0.00 H new ATOM 549 N GLY A 37 6.730 -4.759 1.849 1.00 0.00 N ATOM 550 CA GLY A 37 7.865 -5.156 1.033 1.00 0.00 C ATOM 551 C GLY A 37 9.010 -5.708 1.860 1.00 0.00 C ATOM 552 O GLY A 37 10.140 -5.226 1.764 1.00 0.00 O ATOM 0 H GLY A 37 6.640 -3.754 1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.545 -5.909 0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.215 -4.297 0.461 1.00 0.00 H new ATOM 556 N THR A 38 8.722 -6.722 2.669 1.00 0.00 N ATOM 557 CA THR A 38 9.736 -7.343 3.509 1.00 0.00 C ATOM 558 C THR A 38 10.379 -8.522 2.792 1.00 0.00 C ATOM 559 O THR A 38 10.068 -9.680 3.074 1.00 0.00 O ATOM 560 CB THR A 38 9.123 -7.803 4.833 1.00 0.00 C ATOM 561 OG1 THR A 38 7.962 -8.582 4.602 1.00 0.00 O ATOM 562 CG2 THR A 38 8.733 -6.657 5.741 1.00 0.00 C ATOM 0 H THR A 38 7.792 -7.131 2.760 1.00 0.00 H new ATOM 0 HA THR A 38 10.507 -6.602 3.718 1.00 0.00 H new ATOM 0 HB THR A 38 9.900 -8.387 5.325 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.667 -8.987 5.444 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.305 -7.052 6.662 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.616 -6.063 5.977 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.997 -6.029 5.239 1.00 0.00 H new ATOM 570 N ALA A 39 11.276 -8.222 1.861 1.00 0.00 N ATOM 571 CA ALA A 39 11.963 -9.256 1.098 1.00 0.00 C ATOM 572 C ALA A 39 12.781 -10.168 2.005 1.00 0.00 C ATOM 573 O ALA A 39 13.174 -11.264 1.609 1.00 0.00 O ATOM 574 CB ALA A 39 12.854 -8.627 0.038 1.00 0.00 C ATOM 0 H ALA A 39 11.545 -7.269 1.616 1.00 0.00 H new ATOM 0 HA ALA A 39 11.205 -9.867 0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.361 -9.412 -0.524 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.246 -8.030 -0.641 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.595 -7.988 0.518 1.00 0.00 H new ATOM 580 N MET A 40 13.035 -9.711 3.227 1.00 0.00 N ATOM 581 CA MET A 40 13.805 -10.489 4.189 1.00 0.00 C ATOM 582 C MET A 40 12.909 -11.480 4.928 1.00 0.00 C ATOM 583 O MET A 40 13.316 -12.607 5.208 1.00 0.00 O ATOM 584 CB MET A 40 14.493 -9.561 5.192 1.00 0.00 C ATOM 585 CG MET A 40 15.504 -8.622 4.556 1.00 0.00 C ATOM 586 SD MET A 40 15.493 -6.980 5.303 1.00 0.00 S ATOM 587 CE MET A 40 16.863 -6.209 4.447 1.00 0.00 C ATOM 0 H MET A 40 12.718 -8.806 3.574 1.00 0.00 H new ATOM 0 HA MET A 40 14.564 -11.049 3.642 1.00 0.00 H new ATOM 0 HB2 MET A 40 13.735 -8.971 5.707 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.995 -10.165 5.948 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.501 -9.052 4.648 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.292 -8.534 3.491 1.00 0.00 H new ATOM 0 HE1 MET A 40 16.983 -5.185 4.801 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.777 -6.770 4.643 1.00 0.00 H new ATOM 0 HE3 MET A 40 16.664 -6.201 3.375 1.00 0.00 H new ATOM 597 N ASN A 41 11.690 -11.051 5.238 1.00 0.00 N ATOM 598 CA ASN A 41 10.738 -11.903 5.944 1.00 0.00 C ATOM 599 C ASN A 41 9.301 -11.553 5.565 1.00 0.00 C ATOM 600 O ASN A 41 8.568 -10.959 6.355 1.00 0.00 O ATOM 601 CB ASN A 41 10.927 -11.769 7.456 1.00 0.00 C ATOM 602 CG ASN A 41 12.155 -12.505 7.955 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.164 -13.732 8.043 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.202 -11.755 8.283 1.00 0.00 N ATOM 0 H ASN A 41 11.338 -10.121 5.012 1.00 0.00 H new ATOM 0 HA ASN A 41 10.928 -12.935 5.650 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.009 -10.714 7.717 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.044 -12.155 7.965 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.057 -12.194 8.624 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.150 -10.740 8.194 1.00 0.00 H new ATOM 611 N PRO A 42 8.876 -11.921 4.343 1.00 0.00 N ATOM 612 CA PRO A 42 7.519 -11.644 3.860 1.00 0.00 C ATOM 613 C PRO A 42 6.481 -12.577 4.477 1.00 0.00 C ATOM 614 O PRO A 42 6.795 -13.705 4.859 1.00 0.00 O ATOM 615 CB PRO A 42 7.630 -11.891 2.357 1.00 0.00 C ATOM 616 CG PRO A 42 8.708 -12.909 2.223 1.00 0.00 C ATOM 617 CD PRO A 42 9.685 -12.633 3.335 1.00 0.00 C ATOM 0 HA PRO A 42 7.187 -10.639 4.122 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.689 -12.254 1.944 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.881 -10.975 1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.303 -13.918 2.302 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.194 -12.836 1.250 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.105 -13.555 3.737 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.522 -12.025 2.991 1.00 0.00 H new ATOM 625 N CYS A 43 5.243 -12.100 4.573 1.00 0.00 N ATOM 626 CA CYS A 43 4.163 -12.867 5.131 1.00 0.00 C ATOM 627 C CYS A 43 3.577 -13.816 4.098 1.00 0.00 C ATOM 628 O CYS A 43 4.255 -14.718 3.606 1.00 0.00 O ATOM 629 CB CYS A 43 3.103 -11.900 5.639 1.00 0.00 C ATOM 630 SG CYS A 43 3.735 -10.619 6.771 1.00 0.00 S ATOM 0 H CYS A 43 4.973 -11.167 4.262 1.00 0.00 H new ATOM 0 HA CYS A 43 4.534 -13.478 5.954 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.633 -11.413 4.785 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.325 -12.468 6.150 1.00 0.00 H new ATOM 635 N SER A 44 2.317 -13.601 3.784 1.00 0.00 N ATOM 636 CA SER A 44 1.614 -14.425 2.818 1.00 0.00 C ATOM 637 C SER A 44 1.922 -13.983 1.391 1.00 0.00 C ATOM 638 O SER A 44 1.049 -13.486 0.679 1.00 0.00 O ATOM 639 CB SER A 44 0.105 -14.374 3.070 1.00 0.00 C ATOM 640 OG SER A 44 -0.607 -15.052 2.049 1.00 0.00 O ATOM 0 H SER A 44 1.752 -12.854 4.188 1.00 0.00 H new ATOM 0 HA SER A 44 1.959 -15.452 2.939 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.121 -14.825 4.036 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.224 -13.336 3.119 1.00 0.00 H new ATOM 0 HG SER A 44 -0.431 -14.622 1.186 1.00 0.00 H new