USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 355 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 44 GLN : amide:sc= 0.172 K(o=0.05,f=-0.9) USER MOD Set 1.2: A 48 TYR OH : rot 41:sc= -0.122 USER MOD Single : A 3 ASN : amide:sc= -0.557 K(o=-0.56,f=-3.8) USER MOD Single : A 4 GLN : amide:sc= -0.0987 K(o=-0.099,f=-2.5!) USER MOD Single : A 5 HIS : no HE2:sc= -4.15 X(o=-4.2,f=-3.7!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0422 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -36:sc= -1.96! USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.204) USER MOD Single : A 34 GLN : amide:sc= -0.669 K(o=-0.67,f=-0.15) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 104:sc= 1.16 USER MOD Single : A 41 SER OG : rot 180:sc= -0.35 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -0.228 K(o=-0.23,f=-2.4!) USER MOD Single : A 50 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 7.510 4.807 -2.737 1.00 0.00 N ATOM 24 CA VAL A 2 8.313 4.806 -1.482 1.00 0.00 C ATOM 25 C VAL A 2 7.852 5.940 -0.574 1.00 0.00 C ATOM 26 O VAL A 2 7.326 5.720 0.499 1.00 0.00 O ATOM 27 CB VAL A 2 9.804 4.953 -1.795 1.00 0.00 C ATOM 28 CG1 VAL A 2 10.475 3.589 -1.625 1.00 0.00 C ATOM 29 CG2 VAL A 2 9.998 5.443 -3.236 1.00 0.00 C ATOM 0 HA VAL A 2 8.163 3.855 -0.972 1.00 0.00 H new ATOM 0 HB VAL A 2 10.249 5.681 -1.116 1.00 0.00 H new ATOM 0 HG11 VAL A 2 11.539 3.677 -1.845 1.00 0.00 H new ATOM 0 HG12 VAL A 2 10.344 3.244 -0.599 1.00 0.00 H new ATOM 0 HG13 VAL A 2 10.021 2.872 -2.310 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.063 5.543 -3.446 1.00 0.00 H new ATOM 0 HG22 VAL A 2 9.558 4.724 -3.927 1.00 0.00 H new ATOM 0 HG23 VAL A 2 9.511 6.410 -3.360 1.00 0.00 H new ATOM 39 N ASN A 3 8.046 7.150 -0.997 1.00 0.00 N ATOM 40 CA ASN A 3 7.622 8.309 -0.163 1.00 0.00 C ATOM 41 C ASN A 3 6.936 9.350 -1.047 1.00 0.00 C ATOM 42 O ASN A 3 7.368 10.481 -1.143 1.00 0.00 O ATOM 43 CB ASN A 3 8.849 8.931 0.506 1.00 0.00 C ATOM 44 CG ASN A 3 9.365 7.990 1.596 1.00 0.00 C ATOM 45 OD1 ASN A 3 9.810 6.896 1.310 1.00 0.00 O ATOM 46 ND2 ASN A 3 9.322 8.372 2.842 1.00 0.00 N ATOM 0 H ASN A 3 8.481 7.392 -1.887 1.00 0.00 H new ATOM 0 HA ASN A 3 6.925 7.971 0.603 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.629 9.110 -0.234 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.591 9.898 0.937 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.662 7.752 3.577 1.00 0.00 H new ATOM 0 HD22 ASN A 3 8.948 9.290 3.081 1.00 0.00 H new ATOM 53 N GLN A 4 5.867 8.976 -1.695 1.00 0.00 N ATOM 54 CA GLN A 4 5.149 9.942 -2.573 1.00 0.00 C ATOM 55 C GLN A 4 3.686 9.518 -2.700 1.00 0.00 C ATOM 56 O GLN A 4 3.251 8.560 -2.093 1.00 0.00 O ATOM 57 CB GLN A 4 5.797 9.952 -3.959 1.00 0.00 C ATOM 58 CG GLN A 4 6.998 10.898 -3.955 1.00 0.00 C ATOM 59 CD GLN A 4 7.298 11.346 -5.387 1.00 0.00 C ATOM 60 OE1 GLN A 4 6.597 10.979 -6.308 1.00 0.00 O ATOM 61 NE2 GLN A 4 8.317 12.127 -5.614 1.00 0.00 N ATOM 0 H GLN A 4 5.459 8.042 -1.654 1.00 0.00 H new ATOM 0 HA GLN A 4 5.205 10.940 -2.139 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.115 8.945 -4.231 1.00 0.00 H new ATOM 0 HB3 GLN A 4 5.072 10.271 -4.708 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.790 11.765 -3.327 1.00 0.00 H new ATOM 0 HG3 GLN A 4 7.868 10.397 -3.529 1.00 0.00 H new ATOM 0 HE21 GLN A 4 8.906 12.435 -4.840 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.525 12.430 -6.565 1.00 0.00 H new ATOM 70 N HIS A 5 2.921 10.223 -3.485 1.00 0.00 N ATOM 71 CA HIS A 5 1.487 9.858 -3.650 1.00 0.00 C ATOM 72 C HIS A 5 1.369 8.731 -4.680 1.00 0.00 C ATOM 73 O HIS A 5 2.012 8.751 -5.710 1.00 0.00 O ATOM 74 CB HIS A 5 0.705 11.082 -4.129 1.00 0.00 C ATOM 75 CG HIS A 5 1.158 12.295 -3.362 1.00 0.00 C ATOM 76 ND1 HIS A 5 1.527 13.459 -4.004 1.00 0.00 N ATOM 77 CD2 HIS A 5 1.300 12.508 -2.018 1.00 0.00 C ATOM 78 CE1 HIS A 5 1.875 14.332 -3.047 1.00 0.00 C ATOM 79 NE2 HIS A 5 1.752 13.794 -1.817 1.00 0.00 N ATOM 0 H HIS A 5 3.227 11.036 -4.019 1.00 0.00 H new ATOM 0 HA HIS A 5 1.079 9.521 -2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.863 11.233 -5.197 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -0.364 10.924 -3.984 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.534 13.624 -5.011 1.00 0.00 H new ATOM 0 HD2 HIS A 5 1.092 11.786 -1.242 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.212 15.340 -3.238 1.00 0.00 H new ATOM 87 N LEU A 6 0.559 7.743 -4.409 1.00 0.00 N ATOM 88 CA LEU A 6 0.413 6.615 -5.379 1.00 0.00 C ATOM 89 C LEU A 6 -1.067 6.384 -5.677 1.00 0.00 C ATOM 90 O LEU A 6 -1.445 6.029 -6.776 1.00 0.00 O ATOM 91 CB LEU A 6 1.023 5.324 -4.805 1.00 0.00 C ATOM 92 CG LEU A 6 1.545 5.557 -3.383 1.00 0.00 C ATOM 93 CD1 LEU A 6 1.616 4.223 -2.640 1.00 0.00 C ATOM 94 CD2 LEU A 6 2.943 6.176 -3.447 1.00 0.00 C ATOM 0 H LEU A 6 -0.006 7.666 -3.563 1.00 0.00 H new ATOM 0 HA LEU A 6 0.940 6.876 -6.297 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.273 4.534 -4.797 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.837 4.984 -5.445 1.00 0.00 H new ATOM 0 HG LEU A 6 0.871 6.232 -2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.987 4.389 -1.629 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.622 3.779 -2.593 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.290 3.548 -3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.314 6.342 -2.436 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.616 5.500 -3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.896 7.128 -3.977 1.00 0.00 H new ATOM 106 N CYS A 7 -1.902 6.586 -4.704 1.00 0.00 N ATOM 107 CA CYS A 7 -3.363 6.386 -4.909 1.00 0.00 C ATOM 108 C CYS A 7 -3.657 4.910 -5.189 1.00 0.00 C ATOM 109 O CYS A 7 -2.768 4.128 -5.461 1.00 0.00 O ATOM 110 CB CYS A 7 -3.838 7.240 -6.087 1.00 0.00 C ATOM 111 SG CYS A 7 -5.347 8.120 -5.613 1.00 0.00 S ATOM 0 H CYS A 7 -1.636 6.884 -3.766 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.894 6.687 -4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.063 7.951 -6.372 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.028 6.610 -6.956 1.00 0.00 H new ATOM 116 N GLY A 8 -4.904 4.531 -5.108 1.00 0.00 N ATOM 117 CA GLY A 8 -5.292 3.108 -5.348 1.00 0.00 C ATOM 118 C GLY A 8 -4.458 2.495 -6.477 1.00 0.00 C ATOM 119 O GLY A 8 -3.787 1.499 -6.295 1.00 0.00 O ATOM 0 H GLY A 8 -5.680 5.153 -4.883 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.154 2.530 -4.434 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.351 3.054 -5.602 1.00 0.00 H new ATOM 123 N SER A 9 -4.508 3.068 -7.647 1.00 0.00 N ATOM 124 CA SER A 9 -3.733 2.501 -8.786 1.00 0.00 C ATOM 125 C SER A 9 -2.326 2.112 -8.325 1.00 0.00 C ATOM 126 O SER A 9 -2.038 0.955 -8.094 1.00 0.00 O ATOM 127 CB SER A 9 -3.636 3.538 -9.906 1.00 0.00 C ATOM 128 OG SER A 9 -3.799 4.839 -9.355 1.00 0.00 O ATOM 0 H SER A 9 -5.051 3.904 -7.864 1.00 0.00 H new ATOM 0 HA SER A 9 -4.244 1.612 -9.155 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.671 3.461 -10.407 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.402 3.350 -10.659 1.00 0.00 H new ATOM 0 HG SER A 9 -3.736 5.507 -10.069 1.00 0.00 H new ATOM 134 N ASP A 10 -1.446 3.064 -8.198 1.00 0.00 N ATOM 135 CA ASP A 10 -0.058 2.740 -7.762 1.00 0.00 C ATOM 136 C ASP A 10 -0.087 2.134 -6.356 1.00 0.00 C ATOM 137 O ASP A 10 0.859 1.506 -5.919 1.00 0.00 O ATOM 138 CB ASP A 10 0.782 4.019 -7.749 1.00 0.00 C ATOM 139 CG ASP A 10 1.223 4.351 -9.176 1.00 0.00 C ATOM 140 OD1 ASP A 10 1.430 3.425 -9.943 1.00 0.00 O ATOM 141 OD2 ASP A 10 1.346 5.527 -9.477 1.00 0.00 O ATOM 0 H ASP A 10 -1.626 4.052 -8.377 1.00 0.00 H new ATOM 0 HA ASP A 10 0.380 2.022 -8.455 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.202 4.844 -7.334 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.654 3.888 -7.108 1.00 0.00 H new ATOM 146 N LEU A 11 -1.165 2.318 -5.644 1.00 0.00 N ATOM 147 CA LEU A 11 -1.252 1.759 -4.266 1.00 0.00 C ATOM 148 C LEU A 11 -1.275 0.231 -4.319 1.00 0.00 C ATOM 149 O LEU A 11 -0.356 -0.423 -3.867 1.00 0.00 O ATOM 150 CB LEU A 11 -2.528 2.261 -3.590 1.00 0.00 C ATOM 151 CG LEU A 11 -2.232 3.563 -2.844 1.00 0.00 C ATOM 152 CD1 LEU A 11 -3.547 4.232 -2.445 1.00 0.00 C ATOM 153 CD2 LEU A 11 -1.415 3.253 -1.588 1.00 0.00 C ATOM 0 H LEU A 11 -1.989 2.831 -5.957 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.381 2.084 -3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.306 2.425 -4.335 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.904 1.509 -2.896 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.666 4.234 -3.491 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.336 5.160 -1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.130 4.451 -3.340 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.114 3.563 -1.797 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.203 4.179 -1.054 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.982 2.583 -0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.478 2.775 -1.872 1.00 0.00 H new ATOM 165 N VAL A 12 -2.314 -0.350 -4.859 1.00 0.00 N ATOM 166 CA VAL A 12 -2.373 -1.838 -4.922 1.00 0.00 C ATOM 167 C VAL A 12 -1.298 -2.343 -5.886 1.00 0.00 C ATOM 168 O VAL A 12 -0.660 -3.349 -5.648 1.00 0.00 O ATOM 169 CB VAL A 12 -3.765 -2.288 -5.383 1.00 0.00 C ATOM 170 CG1 VAL A 12 -4.822 -1.400 -4.730 1.00 0.00 C ATOM 171 CG2 VAL A 12 -3.883 -2.172 -6.902 1.00 0.00 C ATOM 0 H VAL A 12 -3.117 0.137 -5.256 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.189 -2.256 -3.932 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.916 -3.328 -5.092 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.813 -1.716 -5.055 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.750 -1.486 -3.646 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.658 -0.363 -5.023 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.876 -2.495 -7.216 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.727 -1.135 -7.201 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.130 -2.803 -7.375 1.00 0.00 H new ATOM 181 N GLU A 13 -1.079 -1.643 -6.966 1.00 0.00 N ATOM 182 CA GLU A 13 -0.031 -2.077 -7.930 1.00 0.00 C ATOM 183 C GLU A 13 1.230 -2.434 -7.140 1.00 0.00 C ATOM 184 O GLU A 13 1.992 -3.304 -7.516 1.00 0.00 O ATOM 185 CB GLU A 13 0.271 -0.930 -8.903 1.00 0.00 C ATOM 186 CG GLU A 13 1.611 -1.174 -9.600 1.00 0.00 C ATOM 187 CD GLU A 13 1.902 -0.022 -10.563 1.00 0.00 C ATOM 188 OE1 GLU A 13 2.385 1.001 -10.104 1.00 0.00 O ATOM 189 OE2 GLU A 13 1.637 -0.181 -11.743 1.00 0.00 O ATOM 0 H GLU A 13 -1.580 -0.792 -7.221 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.371 -2.942 -8.499 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.525 -0.852 -9.644 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.299 0.017 -8.364 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.408 -1.254 -8.861 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.584 -2.118 -10.144 1.00 0.00 H new ATOM 196 N ALA A 14 1.439 -1.774 -6.036 1.00 0.00 N ATOM 197 CA ALA A 14 2.628 -2.071 -5.200 1.00 0.00 C ATOM 198 C ALA A 14 2.266 -3.203 -4.251 1.00 0.00 C ATOM 199 O ALA A 14 2.884 -4.237 -4.275 1.00 0.00 O ATOM 200 CB ALA A 14 3.033 -0.828 -4.405 1.00 0.00 C ATOM 0 H ALA A 14 0.832 -1.037 -5.677 1.00 0.00 H new ATOM 0 HA ALA A 14 3.469 -2.362 -5.830 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.907 -1.055 -3.794 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.273 -0.018 -5.094 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.209 -0.524 -3.760 1.00 0.00 H new ATOM 206 N LEU A 15 1.242 -3.033 -3.442 1.00 0.00 N ATOM 207 CA LEU A 15 0.817 -4.135 -2.526 1.00 0.00 C ATOM 208 C LEU A 15 0.957 -5.448 -3.289 1.00 0.00 C ATOM 209 O LEU A 15 1.274 -6.484 -2.738 1.00 0.00 O ATOM 210 CB LEU A 15 -0.645 -3.931 -2.121 1.00 0.00 C ATOM 211 CG LEU A 15 -0.718 -2.988 -0.919 1.00 0.00 C ATOM 212 CD1 LEU A 15 -0.710 -1.539 -1.406 1.00 0.00 C ATOM 213 CD2 LEU A 15 -2.008 -3.254 -0.140 1.00 0.00 C ATOM 0 H LEU A 15 0.686 -2.180 -3.380 1.00 0.00 H new ATOM 0 HA LEU A 15 1.431 -4.145 -1.626 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.210 -3.516 -2.956 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.101 -4.889 -1.872 1.00 0.00 H new ATOM 0 HG LEU A 15 0.142 -3.159 -0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.762 -0.867 -0.549 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.207 -1.347 -1.962 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.570 -1.368 -2.054 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.061 -2.582 0.717 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.867 -3.082 -0.789 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.017 -4.287 0.208 1.00 0.00 H new ATOM 225 N TYR A 16 0.762 -5.381 -4.578 1.00 0.00 N ATOM 226 CA TYR A 16 0.919 -6.581 -5.432 1.00 0.00 C ATOM 227 C TYR A 16 2.416 -6.903 -5.508 1.00 0.00 C ATOM 228 O TYR A 16 2.847 -7.987 -5.169 1.00 0.00 O ATOM 229 CB TYR A 16 0.356 -6.264 -6.833 1.00 0.00 C ATOM 230 CG TYR A 16 1.172 -6.940 -7.912 1.00 0.00 C ATOM 231 CD1 TYR A 16 0.878 -8.257 -8.280 1.00 0.00 C ATOM 232 CD2 TYR A 16 2.217 -6.250 -8.543 1.00 0.00 C ATOM 233 CE1 TYR A 16 1.626 -8.890 -9.281 1.00 0.00 C ATOM 234 CE2 TYR A 16 2.965 -6.882 -9.547 1.00 0.00 C ATOM 235 CZ TYR A 16 2.670 -8.202 -9.915 1.00 0.00 C ATOM 236 OH TYR A 16 3.406 -8.826 -10.901 1.00 0.00 O ATOM 0 H TYR A 16 0.497 -4.532 -5.077 1.00 0.00 H new ATOM 0 HA TYR A 16 0.381 -7.438 -5.027 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.681 -6.595 -6.895 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.357 -5.186 -6.994 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.073 -8.787 -7.792 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.445 -5.234 -8.256 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.399 -9.907 -9.564 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.768 -6.352 -10.037 1.00 0.00 H new ATOM 0 HH TYR A 16 4.090 -8.210 -11.238 1.00 0.00 H new ATOM 246 N LEU A 17 3.216 -5.957 -5.937 1.00 0.00 N ATOM 247 CA LEU A 17 4.686 -6.212 -6.019 1.00 0.00 C ATOM 248 C LEU A 17 5.247 -6.310 -4.601 1.00 0.00 C ATOM 249 O LEU A 17 6.294 -6.878 -4.364 1.00 0.00 O ATOM 250 CB LEU A 17 5.370 -5.062 -6.763 1.00 0.00 C ATOM 251 CG LEU A 17 6.463 -5.625 -7.675 1.00 0.00 C ATOM 252 CD1 LEU A 17 7.148 -4.482 -8.427 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.499 -6.368 -6.828 1.00 0.00 C ATOM 0 H LEU A 17 2.917 -5.027 -6.231 1.00 0.00 H new ATOM 0 HA LEU A 17 4.870 -7.142 -6.558 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.638 -4.509 -7.352 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.802 -4.359 -6.051 1.00 0.00 H new ATOM 0 HG LEU A 17 6.015 -6.312 -8.393 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.925 -4.887 -9.075 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.412 -3.951 -9.031 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.595 -3.792 -7.711 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.278 -6.770 -7.476 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.944 -5.679 -6.110 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.014 -7.185 -6.294 1.00 0.00 H new ATOM 265 N VAL A 18 4.539 -5.755 -3.661 1.00 0.00 N ATOM 266 CA VAL A 18 4.981 -5.791 -2.243 1.00 0.00 C ATOM 267 C VAL A 18 5.079 -7.240 -1.787 1.00 0.00 C ATOM 268 O VAL A 18 6.044 -7.653 -1.174 1.00 0.00 O ATOM 269 CB VAL A 18 3.940 -5.056 -1.397 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.231 -5.261 0.085 1.00 0.00 C ATOM 271 CG2 VAL A 18 3.995 -3.568 -1.720 1.00 0.00 C ATOM 0 H VAL A 18 3.656 -5.269 -3.819 1.00 0.00 H new ATOM 0 HA VAL A 18 5.955 -5.314 -2.135 1.00 0.00 H new ATOM 0 HB VAL A 18 2.949 -5.451 -1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.484 -4.734 0.679 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.195 -6.325 0.319 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.222 -4.871 0.319 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.255 -3.038 -1.120 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.989 -3.183 -1.493 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.780 -3.417 -2.778 1.00 0.00 H new ATOM 281 N CYS A 19 4.081 -8.010 -2.090 1.00 0.00 N ATOM 282 CA CYS A 19 4.095 -9.446 -1.684 1.00 0.00 C ATOM 283 C CYS A 19 3.988 -10.335 -2.926 1.00 0.00 C ATOM 284 O CYS A 19 4.695 -11.316 -3.058 1.00 0.00 O ATOM 285 CB CYS A 19 2.918 -9.727 -0.747 1.00 0.00 C ATOM 286 SG CYS A 19 1.373 -9.196 -1.526 1.00 0.00 S ATOM 0 H CYS A 19 3.251 -7.712 -2.603 1.00 0.00 H new ATOM 0 HA CYS A 19 5.029 -9.664 -1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.872 -10.791 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.059 -9.201 0.197 1.00 0.00 H new ATOM 291 N GLY A 20 3.119 -10.000 -3.840 1.00 0.00 N ATOM 292 CA GLY A 20 2.973 -10.822 -5.074 1.00 0.00 C ATOM 293 C GLY A 20 3.015 -12.311 -4.723 1.00 0.00 C ATOM 294 O GLY A 20 3.840 -13.052 -5.220 1.00 0.00 O ATOM 0 H GLY A 20 2.502 -9.190 -3.785 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.032 -10.584 -5.570 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.772 -10.583 -5.776 1.00 0.00 H new ATOM 298 N GLU A 21 2.128 -12.758 -3.876 1.00 0.00 N ATOM 299 CA GLU A 21 2.117 -14.201 -3.503 1.00 0.00 C ATOM 300 C GLU A 21 0.683 -14.628 -3.184 1.00 0.00 C ATOM 301 O GLU A 21 0.027 -15.275 -3.977 1.00 0.00 O ATOM 302 CB GLU A 21 3.005 -14.426 -2.276 1.00 0.00 C ATOM 303 CG GLU A 21 4.089 -15.453 -2.611 1.00 0.00 C ATOM 304 CD GLU A 21 5.254 -14.752 -3.312 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.804 -13.833 -2.728 1.00 0.00 O ATOM 306 OE2 GLU A 21 5.576 -15.146 -4.421 1.00 0.00 O ATOM 0 H GLU A 21 1.412 -12.187 -3.427 1.00 0.00 H new ATOM 0 HA GLU A 21 2.500 -14.794 -4.334 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.463 -13.486 -1.968 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.403 -14.777 -1.438 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.438 -15.940 -1.700 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.680 -16.233 -3.253 1.00 0.00 H new ATOM 313 N ARG A 22 0.189 -14.272 -2.030 1.00 0.00 N ATOM 314 CA ARG A 22 -1.204 -14.659 -1.668 1.00 0.00 C ATOM 315 C ARG A 22 -2.147 -13.479 -1.917 1.00 0.00 C ATOM 316 O ARG A 22 -3.310 -13.518 -1.566 1.00 0.00 O ATOM 317 CB ARG A 22 -1.256 -15.055 -0.191 1.00 0.00 C ATOM 318 CG ARG A 22 -1.011 -16.560 -0.059 1.00 0.00 C ATOM 319 CD ARG A 22 0.467 -16.862 -0.323 1.00 0.00 C ATOM 320 NE ARG A 22 1.291 -16.330 0.801 1.00 0.00 N ATOM 321 CZ ARG A 22 2.438 -16.879 1.087 1.00 0.00 C ATOM 322 NH1 ARG A 22 3.135 -17.461 0.148 1.00 0.00 N ATOM 323 NH2 ARG A 22 2.892 -16.847 2.310 1.00 0.00 N ATOM 0 H ARG A 22 0.688 -13.731 -1.324 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.516 -15.504 -2.281 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.504 -14.502 0.372 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.226 -14.795 0.233 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.290 -16.898 0.939 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.636 -17.104 -0.766 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.618 -17.937 -0.422 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.780 -16.409 -1.264 1.00 0.00 H new ATOM 0 HE ARG A 22 0.956 -15.536 1.346 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.782 -17.486 -0.809 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.033 -17.891 0.371 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.349 -16.392 3.044 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.790 -17.277 2.532 1.00 0.00 H new ATOM 337 N GLY A 23 -1.656 -12.431 -2.522 1.00 0.00 N ATOM 338 CA GLY A 23 -2.526 -11.251 -2.797 1.00 0.00 C ATOM 339 C GLY A 23 -2.582 -10.348 -1.562 1.00 0.00 C ATOM 340 O GLY A 23 -2.409 -10.795 -0.446 1.00 0.00 O ATOM 0 H GLY A 23 -0.690 -12.341 -2.838 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.139 -10.693 -3.649 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.530 -11.582 -3.062 1.00 0.00 H new ATOM 344 N PHE A 24 -2.823 -9.080 -1.756 1.00 0.00 N ATOM 345 CA PHE A 24 -2.889 -8.145 -0.595 1.00 0.00 C ATOM 346 C PHE A 24 -4.348 -7.944 -0.178 1.00 0.00 C ATOM 347 O PHE A 24 -5.263 -8.307 -0.890 1.00 0.00 O ATOM 348 CB PHE A 24 -2.287 -6.794 -0.989 1.00 0.00 C ATOM 349 CG PHE A 24 -2.807 -6.385 -2.348 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.992 -5.644 -2.450 1.00 0.00 C ATOM 351 CD2 PHE A 24 -2.106 -6.745 -3.506 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.473 -5.263 -3.709 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.589 -6.365 -4.765 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.771 -5.624 -4.866 1.00 0.00 C ATOM 0 H PHE A 24 -2.977 -8.650 -2.668 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.326 -8.568 0.237 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.546 -6.039 -0.247 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.199 -6.861 -1.010 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.534 -5.367 -1.558 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.193 -7.316 -3.428 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.385 -4.691 -3.788 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.049 -6.644 -5.657 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.143 -5.330 -5.837 1.00 0.00 H new ATOM 364 N PHE A 25 -4.572 -7.365 0.971 1.00 0.00 N ATOM 365 CA PHE A 25 -5.972 -7.138 1.430 1.00 0.00 C ATOM 366 C PHE A 25 -6.477 -5.804 0.866 1.00 0.00 C ATOM 367 O PHE A 25 -5.719 -4.875 0.668 1.00 0.00 O ATOM 368 CB PHE A 25 -6.011 -7.143 2.975 1.00 0.00 C ATOM 369 CG PHE A 25 -6.124 -5.738 3.534 1.00 0.00 C ATOM 370 CD1 PHE A 25 -7.377 -5.118 3.624 1.00 0.00 C ATOM 371 CD2 PHE A 25 -4.976 -5.059 3.966 1.00 0.00 C ATOM 372 CE1 PHE A 25 -7.485 -3.821 4.144 1.00 0.00 C ATOM 373 CE2 PHE A 25 -5.083 -3.760 4.485 1.00 0.00 C ATOM 374 CZ PHE A 25 -6.336 -3.143 4.574 1.00 0.00 C ATOM 0 H PHE A 25 -3.847 -7.040 1.611 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.623 -7.934 1.069 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -6.856 -7.740 3.316 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.109 -7.618 3.361 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -8.262 -5.641 3.292 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.009 -5.536 3.899 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -8.452 -3.345 4.213 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.198 -3.236 4.816 1.00 0.00 H new ATOM 0 HZ PHE A 25 -6.418 -2.143 4.974 1.00 0.00 H new ATOM 384 N TYR A 26 -7.751 -5.703 0.607 1.00 0.00 N ATOM 385 CA TYR A 26 -8.299 -4.434 0.057 1.00 0.00 C ATOM 386 C TYR A 26 -9.816 -4.408 0.258 1.00 0.00 C ATOM 387 O TYR A 26 -10.562 -4.032 -0.624 1.00 0.00 O ATOM 388 CB TYR A 26 -7.977 -4.346 -1.438 1.00 0.00 C ATOM 389 CG TYR A 26 -7.296 -3.031 -1.732 1.00 0.00 C ATOM 390 CD1 TYR A 26 -5.914 -2.893 -1.533 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.046 -1.943 -2.199 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.286 -1.670 -1.802 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.417 -0.721 -2.468 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.038 -0.584 -2.269 1.00 0.00 C ATOM 395 OH TYR A 26 -5.420 0.620 -2.533 1.00 0.00 O ATOM 0 H TYR A 26 -8.436 -6.445 0.753 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.850 -3.586 0.574 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.332 -5.175 -1.731 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -8.892 -4.432 -2.023 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.334 -3.730 -1.172 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.110 -2.047 -2.352 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.222 -1.564 -1.649 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.996 0.116 -2.829 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.707 0.772 -1.878 1.00 0.00 H new ATOM 405 N THR A 27 -10.279 -4.815 1.410 1.00 0.00 N ATOM 406 CA THR A 27 -11.748 -4.821 1.662 1.00 0.00 C ATOM 407 C THR A 27 -12.016 -4.809 3.170 1.00 0.00 C ATOM 408 O THR A 27 -12.139 -5.844 3.794 1.00 0.00 O ATOM 409 CB THR A 27 -12.357 -6.086 1.050 1.00 0.00 C ATOM 410 OG1 THR A 27 -13.746 -6.129 1.341 1.00 0.00 O ATOM 411 CG2 THR A 27 -11.671 -7.319 1.639 1.00 0.00 C ATOM 0 H THR A 27 -9.704 -5.143 2.186 1.00 0.00 H new ATOM 0 HA THR A 27 -12.197 -3.936 1.210 1.00 0.00 H new ATOM 0 HB THR A 27 -12.213 -6.074 -0.030 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.138 -6.937 0.949 1.00 0.00 H new ATOM 0 HG21 THR A 27 -12.104 -8.219 1.204 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.605 -7.284 1.415 1.00 0.00 H new ATOM 0 HG23 THR A 27 -11.814 -7.334 2.719 1.00 0.00 H new ATOM 419 N ASP A 28 -12.117 -3.648 3.760 1.00 0.00 N ATOM 420 CA ASP A 28 -12.386 -3.585 5.225 1.00 0.00 C ATOM 421 C ASP A 28 -12.149 -2.165 5.745 1.00 0.00 C ATOM 422 O ASP A 28 -12.678 -1.773 6.766 1.00 0.00 O ATOM 423 CB ASP A 28 -11.465 -4.562 5.958 1.00 0.00 C ATOM 424 CG ASP A 28 -12.308 -5.603 6.695 1.00 0.00 C ATOM 425 OD1 ASP A 28 -13.042 -5.217 7.591 1.00 0.00 O ATOM 426 OD2 ASP A 28 -12.208 -6.770 6.352 1.00 0.00 O ATOM 0 H ASP A 28 -12.025 -2.745 3.294 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.425 -3.859 5.407 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -10.800 -5.054 5.248 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -10.834 -4.023 6.665 1.00 0.00 H new ATOM 431 N LYS A 29 -11.357 -1.392 5.059 1.00 0.00 N ATOM 432 CA LYS A 29 -11.089 -0.002 5.521 1.00 0.00 C ATOM 433 C LYS A 29 -11.027 0.937 4.312 1.00 0.00 C ATOM 434 O LYS A 29 -11.034 0.505 3.176 1.00 0.00 O ATOM 435 CB LYS A 29 -9.748 0.028 6.261 1.00 0.00 C ATOM 436 CG LYS A 29 -9.811 1.030 7.418 1.00 0.00 C ATOM 437 CD LYS A 29 -10.711 0.484 8.527 1.00 0.00 C ATOM 438 CE LYS A 29 -11.309 1.650 9.317 1.00 0.00 C ATOM 439 NZ LYS A 29 -10.209 2.481 9.886 1.00 0.00 N ATOM 0 H LYS A 29 -10.883 -1.662 4.197 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.886 0.324 6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.511 -0.965 6.642 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.949 0.304 5.573 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.810 1.214 7.807 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.195 1.986 7.063 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.507 -0.125 8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.137 -0.163 9.191 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.940 2.257 8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.945 1.273 10.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.584 3.074 10.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.463 1.860 10.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.812 3.089 9.141 1.00 0.00 H new ATOM 453 N GLY A 30 -10.957 2.216 4.552 1.00 0.00 N ATOM 454 CA GLY A 30 -10.881 3.190 3.427 1.00 0.00 C ATOM 455 C GLY A 30 -9.561 3.948 3.540 1.00 0.00 C ATOM 456 O GLY A 30 -9.492 5.145 3.340 1.00 0.00 O ATOM 0 H GLY A 30 -10.949 2.631 5.484 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.940 2.671 2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -11.722 3.883 3.467 1.00 0.00 H new ATOM 460 N ILE A 31 -8.514 3.247 3.878 1.00 0.00 N ATOM 461 CA ILE A 31 -7.181 3.894 4.036 1.00 0.00 C ATOM 462 C ILE A 31 -6.523 4.140 2.670 1.00 0.00 C ATOM 463 O ILE A 31 -5.324 4.317 2.583 1.00 0.00 O ATOM 464 CB ILE A 31 -6.284 2.972 4.863 1.00 0.00 C ATOM 465 CG1 ILE A 31 -5.012 3.722 5.266 1.00 0.00 C ATOM 466 CG2 ILE A 31 -5.913 1.744 4.030 1.00 0.00 C ATOM 467 CD1 ILE A 31 -4.725 3.474 6.748 1.00 0.00 C ATOM 0 H ILE A 31 -8.526 2.242 4.053 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.313 4.855 4.534 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.816 2.655 5.760 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.171 3.386 4.660 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.132 4.789 5.081 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.274 1.085 4.618 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.820 1.210 3.745 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.381 2.060 3.133 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.819 4.007 7.037 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.563 3.832 7.346 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.587 2.406 6.918 1.00 0.00 H new ATOM 479 N VAL A 32 -7.279 4.160 1.605 1.00 0.00 N ATOM 480 CA VAL A 32 -6.663 4.403 0.271 1.00 0.00 C ATOM 481 C VAL A 32 -6.528 5.915 0.051 1.00 0.00 C ATOM 482 O VAL A 32 -5.767 6.369 -0.781 1.00 0.00 O ATOM 483 CB VAL A 32 -7.538 3.755 -0.823 1.00 0.00 C ATOM 484 CG1 VAL A 32 -8.399 4.803 -1.542 1.00 0.00 C ATOM 485 CG2 VAL A 32 -6.633 3.062 -1.845 1.00 0.00 C ATOM 0 H VAL A 32 -8.289 4.020 1.601 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.670 3.955 0.223 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.202 3.033 -0.348 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.004 4.315 -2.306 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.053 5.294 -0.821 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.753 5.546 -2.010 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.245 2.602 -2.621 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -5.966 3.796 -2.297 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.042 2.294 -1.346 1.00 0.00 H new ATOM 495 N GLU A 33 -7.261 6.696 0.798 1.00 0.00 N ATOM 496 CA GLU A 33 -7.177 8.174 0.641 1.00 0.00 C ATOM 497 C GLU A 33 -6.058 8.719 1.533 1.00 0.00 C ATOM 498 O GLU A 33 -5.695 9.876 1.453 1.00 0.00 O ATOM 499 CB GLU A 33 -8.511 8.805 1.049 1.00 0.00 C ATOM 500 CG GLU A 33 -8.787 8.509 2.525 1.00 0.00 C ATOM 501 CD GLU A 33 -10.215 8.936 2.873 1.00 0.00 C ATOM 502 OE1 GLU A 33 -10.490 10.123 2.805 1.00 0.00 O ATOM 503 OE2 GLU A 33 -11.008 8.070 3.201 1.00 0.00 O ATOM 0 H GLU A 33 -7.915 6.372 1.511 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.962 8.419 -0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.482 9.882 0.883 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -9.317 8.409 0.431 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.655 7.446 2.724 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.073 9.042 3.153 1.00 0.00 H new ATOM 510 N GLN A 34 -5.513 7.894 2.387 1.00 0.00 N ATOM 511 CA GLN A 34 -4.421 8.363 3.286 1.00 0.00 C ATOM 512 C GLN A 34 -3.070 8.192 2.588 1.00 0.00 C ATOM 513 O GLN A 34 -2.065 8.718 3.024 1.00 0.00 O ATOM 514 CB GLN A 34 -4.439 7.541 4.576 1.00 0.00 C ATOM 515 CG GLN A 34 -5.633 7.965 5.435 1.00 0.00 C ATOM 516 CD GLN A 34 -5.146 8.365 6.829 1.00 0.00 C ATOM 517 OE1 GLN A 34 -5.660 9.294 7.422 1.00 0.00 O ATOM 518 NE2 GLN A 34 -4.170 7.700 7.384 1.00 0.00 N ATOM 0 H GLN A 34 -5.778 6.915 2.500 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.572 9.416 3.522 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.505 6.478 4.342 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.510 7.689 5.127 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.152 8.801 4.966 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.349 7.147 5.510 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.737 6.920 6.888 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.840 7.960 8.313 1.00 0.00 H new ATOM 527 N CYS A 35 -3.040 7.466 1.505 1.00 0.00 N ATOM 528 CA CYS A 35 -1.755 7.264 0.775 1.00 0.00 C ATOM 529 C CYS A 35 -1.856 7.895 -0.619 1.00 0.00 C ATOM 530 O CYS A 35 -0.928 7.846 -1.404 1.00 0.00 O ATOM 531 CB CYS A 35 -1.468 5.766 0.649 1.00 0.00 C ATOM 532 SG CYS A 35 -1.246 5.063 2.303 1.00 0.00 S ATOM 0 H CYS A 35 -3.850 7.003 1.093 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.943 7.738 1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.291 5.268 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.573 5.604 0.048 1.00 0.00 H new ATOM 537 N CYS A 36 -2.974 8.497 -0.927 1.00 0.00 N ATOM 538 CA CYS A 36 -3.129 9.142 -2.261 1.00 0.00 C ATOM 539 C CYS A 36 -2.896 10.646 -2.111 1.00 0.00 C ATOM 540 O CYS A 36 -2.045 11.222 -2.759 1.00 0.00 O ATOM 541 CB CYS A 36 -4.543 8.901 -2.793 1.00 0.00 C ATOM 542 SG CYS A 36 -4.694 9.633 -4.444 1.00 0.00 S ATOM 0 H CYS A 36 -3.785 8.569 -0.313 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.407 8.717 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.750 7.832 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.278 9.341 -2.119 1.00 0.00 H new ATOM 547 N THR A 37 -3.644 11.285 -1.252 1.00 0.00 N ATOM 548 CA THR A 37 -3.461 12.750 -1.051 1.00 0.00 C ATOM 549 C THR A 37 -2.244 12.989 -0.157 1.00 0.00 C ATOM 550 O THR A 37 -1.575 13.998 -0.259 1.00 0.00 O ATOM 551 CB THR A 37 -4.704 13.335 -0.375 1.00 0.00 C ATOM 552 OG1 THR A 37 -4.505 14.724 -0.145 1.00 0.00 O ATOM 553 CG2 THR A 37 -4.942 12.624 0.958 1.00 0.00 C ATOM 0 H THR A 37 -4.373 10.856 -0.682 1.00 0.00 H new ATOM 0 HA THR A 37 -3.311 13.232 -2.017 1.00 0.00 H new ATOM 0 HB THR A 37 -5.571 13.193 -1.020 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.300 15.101 0.286 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.827 13.040 1.440 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.093 11.559 0.781 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.076 12.765 1.605 1.00 0.00 H new ATOM 561 N SER A 38 -1.954 12.065 0.718 1.00 0.00 N ATOM 562 CA SER A 38 -0.781 12.234 1.618 1.00 0.00 C ATOM 563 C SER A 38 0.294 11.214 1.241 1.00 0.00 C ATOM 564 O SER A 38 0.221 10.574 0.212 1.00 0.00 O ATOM 565 CB SER A 38 -1.212 12.009 3.068 1.00 0.00 C ATOM 566 OG SER A 38 -2.386 11.208 3.091 1.00 0.00 O ATOM 0 H SER A 38 -2.480 11.201 0.848 1.00 0.00 H new ATOM 0 HA SER A 38 -0.382 13.243 1.513 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.413 11.519 3.625 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.401 12.965 3.556 1.00 0.00 H new ATOM 0 HG SER A 38 -2.152 10.291 3.346 1.00 0.00 H new ATOM 572 N ILE A 39 1.295 11.055 2.064 1.00 0.00 N ATOM 573 CA ILE A 39 2.370 10.075 1.743 1.00 0.00 C ATOM 574 C ILE A 39 2.140 8.780 2.523 1.00 0.00 C ATOM 575 O ILE A 39 1.926 8.793 3.718 1.00 0.00 O ATOM 576 CB ILE A 39 3.728 10.667 2.126 1.00 0.00 C ATOM 577 CG1 ILE A 39 3.765 12.150 1.742 1.00 0.00 C ATOM 578 CG2 ILE A 39 4.837 9.923 1.382 1.00 0.00 C ATOM 579 CD1 ILE A 39 3.271 12.319 0.304 1.00 0.00 C ATOM 0 H ILE A 39 1.414 11.560 2.942 1.00 0.00 H new ATOM 0 HA ILE A 39 2.353 9.858 0.675 1.00 0.00 H new ATOM 0 HB ILE A 39 3.878 10.564 3.201 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.140 12.728 2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.780 12.536 1.836 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.804 10.345 1.655 1.00 0.00 H new ATOM 0 HG22 ILE A 39 4.812 8.867 1.653 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.686 10.026 0.307 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.298 13.374 0.032 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.914 11.754 -0.370 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.249 11.950 0.225 1.00 0.00 H new ATOM 591 N CYS A 40 2.186 7.662 1.853 1.00 0.00 N ATOM 592 CA CYS A 40 1.973 6.362 2.550 1.00 0.00 C ATOM 593 C CYS A 40 3.241 5.992 3.328 1.00 0.00 C ATOM 594 O CYS A 40 4.034 6.843 3.680 1.00 0.00 O ATOM 595 CB CYS A 40 1.676 5.276 1.512 1.00 0.00 C ATOM 596 SG CYS A 40 0.513 4.072 2.205 1.00 0.00 S ATOM 0 H CYS A 40 2.362 7.592 0.851 1.00 0.00 H new ATOM 0 HA CYS A 40 1.134 6.447 3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.257 5.725 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.600 4.777 1.219 1.00 0.00 H new ATOM 601 N SER A 41 3.441 4.730 3.594 1.00 0.00 N ATOM 602 CA SER A 41 4.653 4.305 4.339 1.00 0.00 C ATOM 603 C SER A 41 4.880 2.817 4.086 1.00 0.00 C ATOM 604 O SER A 41 4.299 1.978 4.745 1.00 0.00 O ATOM 605 CB SER A 41 4.451 4.545 5.835 1.00 0.00 C ATOM 606 OG SER A 41 3.091 4.302 6.170 1.00 0.00 O ATOM 0 H SER A 41 2.812 3.974 3.325 1.00 0.00 H new ATOM 0 HA SER A 41 5.517 4.879 4.003 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.103 3.888 6.412 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.723 5.569 6.091 1.00 0.00 H new ATOM 0 HG SER A 41 2.958 4.453 7.129 1.00 0.00 H new ATOM 612 N LEU A 42 5.701 2.493 3.119 1.00 0.00 N ATOM 613 CA LEU A 42 5.965 1.055 2.789 1.00 0.00 C ATOM 614 C LEU A 42 5.927 0.209 4.063 1.00 0.00 C ATOM 615 O LEU A 42 5.498 -0.923 4.046 1.00 0.00 O ATOM 616 CB LEU A 42 7.332 0.885 2.106 1.00 0.00 C ATOM 617 CG LEU A 42 8.192 2.139 2.280 1.00 0.00 C ATOM 618 CD1 LEU A 42 8.353 2.457 3.768 1.00 0.00 C ATOM 619 CD2 LEU A 42 9.573 1.885 1.669 1.00 0.00 C ATOM 0 H LEU A 42 6.204 3.165 2.539 1.00 0.00 H new ATOM 0 HA LEU A 42 5.188 0.721 2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.849 0.024 2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.189 0.682 1.045 1.00 0.00 H new ATOM 0 HG LEU A 42 7.710 2.981 1.782 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.966 3.351 3.885 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.372 2.629 4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.835 1.618 4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 42 10.193 2.774 1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.045 1.043 2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.465 1.658 0.608 1.00 0.00 H new ATOM 631 N TYR A 43 6.341 0.749 5.176 1.00 0.00 N ATOM 632 CA TYR A 43 6.281 -0.048 6.428 1.00 0.00 C ATOM 633 C TYR A 43 4.837 -0.502 6.625 1.00 0.00 C ATOM 634 O TYR A 43 4.521 -1.673 6.558 1.00 0.00 O ATOM 635 CB TYR A 43 6.713 0.817 7.616 1.00 0.00 C ATOM 636 CG TYR A 43 6.523 0.042 8.898 1.00 0.00 C ATOM 637 CD1 TYR A 43 6.951 -1.289 8.980 1.00 0.00 C ATOM 638 CD2 TYR A 43 5.920 0.653 10.007 1.00 0.00 C ATOM 639 CE1 TYR A 43 6.774 -2.011 10.168 1.00 0.00 C ATOM 640 CE2 TYR A 43 5.743 -0.069 11.195 1.00 0.00 C ATOM 641 CZ TYR A 43 6.171 -1.401 11.275 1.00 0.00 C ATOM 642 OH TYR A 43 5.997 -2.112 12.445 1.00 0.00 O ATOM 0 H TYR A 43 6.713 1.694 5.271 1.00 0.00 H new ATOM 0 HA TYR A 43 6.948 -0.908 6.362 1.00 0.00 H new ATOM 0 HB2 TYR A 43 7.757 1.109 7.506 1.00 0.00 H new ATOM 0 HB3 TYR A 43 6.127 1.735 7.643 1.00 0.00 H new ATOM 0 HD1 TYR A 43 7.418 -1.759 8.127 1.00 0.00 H new ATOM 0 HD2 TYR A 43 5.592 1.680 9.945 1.00 0.00 H new ATOM 0 HE1 TYR A 43 7.103 -3.038 10.230 1.00 0.00 H new ATOM 0 HE2 TYR A 43 5.277 0.401 12.048 1.00 0.00 H new ATOM 0 HH TYR A 43 5.565 -1.541 13.114 1.00 0.00 H new ATOM 652 N GLN A 44 3.955 0.432 6.844 1.00 0.00 N ATOM 653 CA GLN A 44 2.522 0.087 7.029 1.00 0.00 C ATOM 654 C GLN A 44 1.977 -0.519 5.735 1.00 0.00 C ATOM 655 O GLN A 44 1.316 -1.538 5.741 1.00 0.00 O ATOM 656 CB GLN A 44 1.739 1.360 7.355 1.00 0.00 C ATOM 657 CG GLN A 44 1.473 1.424 8.860 1.00 0.00 C ATOM 658 CD GLN A 44 0.028 1.008 9.138 1.00 0.00 C ATOM 659 OE1 GLN A 44 -0.887 1.485 8.498 1.00 0.00 O ATOM 660 NE2 GLN A 44 -0.218 0.131 10.073 1.00 0.00 N ATOM 0 H GLN A 44 4.169 1.428 6.903 1.00 0.00 H new ATOM 0 HA GLN A 44 2.418 -0.631 7.843 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.302 2.237 7.037 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.796 1.370 6.808 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.161 0.766 9.390 1.00 0.00 H new ATOM 0 HG3 GLN A 44 1.650 2.434 9.229 1.00 0.00 H new ATOM 0 HE21 GLN A 44 0.550 -0.270 10.611 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.178 -0.153 10.266 1.00 0.00 H new ATOM 669 N LEU A 45 2.249 0.107 4.625 1.00 0.00 N ATOM 670 CA LEU A 45 1.748 -0.418 3.325 1.00 0.00 C ATOM 671 C LEU A 45 2.269 -1.842 3.107 1.00 0.00 C ATOM 672 O LEU A 45 1.585 -2.685 2.563 1.00 0.00 O ATOM 673 CB LEU A 45 2.241 0.487 2.193 1.00 0.00 C ATOM 674 CG LEU A 45 1.478 0.168 0.906 1.00 0.00 C ATOM 675 CD1 LEU A 45 1.917 -1.195 0.373 1.00 0.00 C ATOM 676 CD2 LEU A 45 -0.024 0.139 1.195 1.00 0.00 C ATOM 0 H LEU A 45 2.799 0.964 4.562 1.00 0.00 H new ATOM 0 HA LEU A 45 0.658 -0.434 3.334 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.097 1.533 2.462 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.310 0.342 2.038 1.00 0.00 H new ATOM 0 HG LEU A 45 1.692 0.935 0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.372 -1.420 -0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.987 -1.177 0.164 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.706 -1.962 1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.567 -0.088 0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.236 -0.627 1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.341 1.111 1.572 1.00 0.00 H new ATOM 688 N GLU A 46 3.473 -2.119 3.529 1.00 0.00 N ATOM 689 CA GLU A 46 4.031 -3.488 3.342 1.00 0.00 C ATOM 690 C GLU A 46 3.284 -4.475 4.245 1.00 0.00 C ATOM 691 O GLU A 46 3.519 -5.666 4.202 1.00 0.00 O ATOM 692 CB GLU A 46 5.520 -3.489 3.706 1.00 0.00 C ATOM 693 CG GLU A 46 6.329 -2.840 2.578 1.00 0.00 C ATOM 694 CD GLU A 46 6.833 -3.920 1.620 1.00 0.00 C ATOM 695 OE1 GLU A 46 6.622 -5.086 1.909 1.00 0.00 O ATOM 696 OE2 GLU A 46 7.418 -3.563 0.610 1.00 0.00 O ATOM 0 H GLU A 46 4.094 -1.457 3.995 1.00 0.00 H new ATOM 0 HA GLU A 46 3.911 -3.787 2.301 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.677 -2.946 4.638 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.863 -4.510 3.871 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.710 -2.122 2.040 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.171 -2.286 2.993 1.00 0.00 H new ATOM 703 N ASN A 47 2.390 -3.991 5.065 1.00 0.00 N ATOM 704 CA ASN A 47 1.639 -4.906 5.969 1.00 0.00 C ATOM 705 C ASN A 47 0.183 -5.021 5.508 1.00 0.00 C ATOM 706 O ASN A 47 -0.689 -5.388 6.272 1.00 0.00 O ATOM 707 CB ASN A 47 1.675 -4.353 7.394 1.00 0.00 C ATOM 708 CG ASN A 47 1.373 -5.478 8.385 1.00 0.00 C ATOM 709 OD1 ASN A 47 1.512 -6.641 8.063 1.00 0.00 O ATOM 710 ND2 ASN A 47 0.965 -5.178 9.586 1.00 0.00 N ATOM 0 H ASN A 47 2.148 -3.003 5.147 1.00 0.00 H new ATOM 0 HA ASN A 47 2.102 -5.892 5.943 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.654 -3.922 7.604 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.944 -3.552 7.503 1.00 0.00 H new ATOM 0 HD21 ASN A 47 0.762 -5.920 10.256 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.848 -4.201 9.856 1.00 0.00 H new ATOM 717 N TYR A 48 -0.091 -4.726 4.266 1.00 0.00 N ATOM 718 CA TYR A 48 -1.490 -4.839 3.770 1.00 0.00 C ATOM 719 C TYR A 48 -1.598 -6.096 2.909 1.00 0.00 C ATOM 720 O TYR A 48 -2.510 -6.249 2.120 1.00 0.00 O ATOM 721 CB TYR A 48 -1.847 -3.607 2.929 1.00 0.00 C ATOM 722 CG TYR A 48 -2.132 -2.421 3.828 1.00 0.00 C ATOM 723 CD1 TYR A 48 -1.893 -2.500 5.210 1.00 0.00 C ATOM 724 CD2 TYR A 48 -2.634 -1.235 3.275 1.00 0.00 C ATOM 725 CE1 TYR A 48 -2.157 -1.397 6.032 1.00 0.00 C ATOM 726 CE2 TYR A 48 -2.898 -0.132 4.098 1.00 0.00 C ATOM 727 CZ TYR A 48 -2.658 -0.212 5.477 1.00 0.00 C ATOM 728 OH TYR A 48 -2.918 0.875 6.288 1.00 0.00 O ATOM 0 H TYR A 48 0.592 -4.413 3.576 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.179 -4.900 4.613 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.026 -3.370 2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.719 -3.821 2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -1.505 -3.412 5.639 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.818 -1.171 2.213 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -1.974 -1.460 7.095 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.287 0.780 3.670 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.203 0.966 6.952 1.00 0.00 H new ATOM 738 N CYS A 49 -0.663 -6.995 3.056 1.00 0.00 N ATOM 739 CA CYS A 49 -0.693 -8.245 2.249 1.00 0.00 C ATOM 740 C CYS A 49 -0.124 -9.400 3.074 1.00 0.00 C ATOM 741 O CYS A 49 0.554 -9.193 4.061 1.00 0.00 O ATOM 742 CB CYS A 49 0.158 -8.050 0.993 1.00 0.00 C ATOM 743 SG CYS A 49 -0.027 -9.481 -0.099 1.00 0.00 S ATOM 0 H CYS A 49 0.122 -6.916 3.702 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.720 -8.475 1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.147 -7.142 0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.205 -7.923 1.268 1.00 0.00 H new ATOM 748 N ASN A 50 -0.392 -10.614 2.680 1.00 0.00 N ATOM 749 CA ASN A 50 0.137 -11.780 3.444 1.00 0.00 C ATOM 750 C ASN A 50 1.648 -11.887 3.231 1.00 0.00 C ATOM 751 O ASN A 50 2.367 -11.874 4.216 1.00 0.00 O ATOM 752 CB ASN A 50 -0.537 -13.063 2.954 1.00 0.00 C ATOM 753 CG ASN A 50 -2.021 -13.037 3.321 1.00 0.00 C ATOM 754 OD1 ASN A 50 -2.749 -12.159 2.901 1.00 0.00 O ATOM 755 ND2 ASN A 50 -2.505 -13.971 4.093 1.00 0.00 N ATOM 756 OXT ASN A 50 2.060 -11.982 2.087 1.00 0.00 O ATOM 0 H ASN A 50 -0.954 -10.850 1.862 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.073 -11.642 4.505 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.421 -13.157 1.874 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.056 -13.932 3.403 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -3.494 -13.964 4.344 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -1.895 -14.708 4.446 1.00 0.00 H new