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 Single : A 3 ASN : amide:sc= -0.391 K(o=-0.39,f=-3.2!) USER MOD Single : A 4 GLN : amide:sc= -1.17 K(o=-1.2,f=-4.1!) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -7.25! C(o=-11!,f=-7.3!) USER MOD Single : A 9 SER OG : rot 56:sc= 0.321 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -15:sc= -2.18! USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.412 USER MOD Single : A 29 LYS NZ :NH3+ 149:sc= -0.464 (180deg=-2.03!) USER MOD Single : A 34 GLN : amide:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 37 THR OG1 : rot -19:sc= 0.309! USER MOD Single : A 38 SER OG : rot -110:sc= 1.11 USER MOD Single : A 41 SER OG : rot 32:sc= 0.00327 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.952 K(o=-0.95,f=-4.7!) USER MOD Single : A 47 ASN : amide:sc= -0.159 K(o=-0.16,f=-1.5!) USER MOD Single : A 48 TYR OH : rot 110:sc= -2.64 USER MOD Single : A 50 ASN : amide:sc= -0.0418 K(o=-0.042,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 6.718 5.000 -3.562 1.00 0.00 N ATOM 24 CA VAL A 2 6.864 4.933 -5.044 1.00 0.00 C ATOM 25 C VAL A 2 6.821 6.347 -5.625 1.00 0.00 C ATOM 26 O VAL A 2 5.795 6.812 -6.081 1.00 0.00 O ATOM 27 CB VAL A 2 5.733 4.096 -5.654 1.00 0.00 C ATOM 28 CG1 VAL A 2 6.260 2.701 -5.994 1.00 0.00 C ATOM 29 CG2 VAL A 2 4.574 3.967 -4.661 1.00 0.00 C ATOM 0 HA VAL A 2 7.819 4.465 -5.283 1.00 0.00 H new ATOM 0 HB VAL A 2 5.376 4.590 -6.558 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.457 2.105 -6.428 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.077 2.785 -6.710 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.622 2.217 -5.086 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.778 3.371 -5.107 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.926 3.480 -3.752 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.192 4.958 -4.417 1.00 0.00 H new ATOM 39 N ASN A 3 7.933 7.030 -5.617 1.00 0.00 N ATOM 40 CA ASN A 3 7.970 8.412 -6.173 1.00 0.00 C ATOM 41 C ASN A 3 7.070 9.334 -5.345 1.00 0.00 C ATOM 42 O ASN A 3 7.482 9.878 -4.340 1.00 0.00 O ATOM 43 CB ASN A 3 7.485 8.394 -7.622 1.00 0.00 C ATOM 44 CG ASN A 3 8.679 8.203 -8.559 1.00 0.00 C ATOM 45 OD1 ASN A 3 9.814 8.363 -8.158 1.00 0.00 O ATOM 46 ND2 ASN A 3 8.469 7.864 -9.802 1.00 0.00 N ATOM 0 H ASN A 3 8.821 6.689 -5.248 1.00 0.00 H new ATOM 0 HA ASN A 3 8.994 8.783 -6.135 1.00 0.00 H new ATOM 0 HB2 ASN A 3 6.765 7.589 -7.765 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.971 9.326 -7.856 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.258 7.734 -10.435 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.516 7.729 -10.140 1.00 0.00 H new ATOM 53 N GLN A 4 5.845 9.524 -5.763 1.00 0.00 N ATOM 54 CA GLN A 4 4.934 10.424 -5.002 1.00 0.00 C ATOM 55 C GLN A 4 3.496 9.887 -5.072 1.00 0.00 C ATOM 56 O GLN A 4 3.274 8.694 -5.139 1.00 0.00 O ATOM 57 CB GLN A 4 5.002 11.829 -5.610 1.00 0.00 C ATOM 58 CG GLN A 4 6.427 12.371 -5.476 1.00 0.00 C ATOM 59 CD GLN A 4 7.200 12.120 -6.772 1.00 0.00 C ATOM 60 OE1 GLN A 4 6.612 11.881 -7.809 1.00 0.00 O ATOM 61 NE2 GLN A 4 8.504 12.162 -6.758 1.00 0.00 N ATOM 0 H GLN A 4 5.439 9.096 -6.595 1.00 0.00 H new ATOM 0 HA GLN A 4 5.241 10.464 -3.957 1.00 0.00 H new ATOM 0 HB2 GLN A 4 4.710 11.798 -6.660 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.300 12.491 -5.103 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.401 13.439 -5.258 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.933 11.887 -4.640 1.00 0.00 H new ATOM 0 HE21 GLN A 4 8.998 12.362 -5.889 1.00 0.00 H new ATOM 0 HE22 GLN A 4 9.029 11.994 -7.616 1.00 0.00 H new ATOM 70 N HIS A 5 2.521 10.758 -5.050 1.00 0.00 N ATOM 71 CA HIS A 5 1.101 10.298 -5.104 1.00 0.00 C ATOM 72 C HIS A 5 0.953 9.211 -6.171 1.00 0.00 C ATOM 73 O HIS A 5 1.585 9.255 -7.207 1.00 0.00 O ATOM 74 CB HIS A 5 0.184 11.476 -5.456 1.00 0.00 C ATOM 75 CG HIS A 5 0.645 12.718 -4.741 1.00 0.00 C ATOM 76 ND1 HIS A 5 1.309 12.883 -3.556 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 0.420 13.974 -5.266 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 1.499 14.231 -3.338 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 0.945 14.852 -4.399 1.00 0.00 N flip ATOM 0 H HIS A 5 2.647 11.769 -4.997 1.00 0.00 H new ATOM 0 HA HIS A 5 0.821 9.898 -4.130 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.190 11.643 -6.533 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -0.843 11.245 -5.175 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.081 14.205 -6.194 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.989 14.693 -2.494 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.927 15.864 -4.526 1.00 0.00 H new ATOM 87 N LEU A 6 0.122 8.231 -5.925 1.00 0.00 N ATOM 88 CA LEU A 6 -0.056 7.141 -6.937 1.00 0.00 C ATOM 89 C LEU A 6 -1.497 6.614 -6.908 1.00 0.00 C ATOM 90 O LEU A 6 -1.853 5.712 -7.641 1.00 0.00 O ATOM 91 CB LEU A 6 0.908 5.999 -6.619 1.00 0.00 C ATOM 92 CG LEU A 6 0.619 5.456 -5.219 1.00 0.00 C ATOM 93 CD1 LEU A 6 1.338 4.118 -5.044 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.128 6.448 -4.171 1.00 0.00 C ATOM 0 H LEU A 6 -0.437 8.136 -5.077 1.00 0.00 H new ATOM 0 HA LEU A 6 0.152 7.540 -7.930 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.801 5.204 -7.357 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.938 6.352 -6.677 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.455 5.317 -5.093 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.137 3.724 -4.048 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.979 3.412 -5.793 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.411 4.263 -5.167 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.922 6.061 -3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.202 6.586 -4.292 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.623 7.405 -4.300 1.00 0.00 H new ATOM 106 N CYS A 7 -2.321 7.178 -6.074 1.00 0.00 N ATOM 107 CA CYS A 7 -3.742 6.736 -5.977 1.00 0.00 C ATOM 108 C CYS A 7 -3.820 5.213 -5.814 1.00 0.00 C ATOM 109 O CYS A 7 -2.839 4.509 -5.943 1.00 0.00 O ATOM 110 CB CYS A 7 -4.502 7.162 -7.233 1.00 0.00 C ATOM 111 SG CYS A 7 -6.046 7.971 -6.746 1.00 0.00 S ATOM 0 H CYS A 7 -2.068 7.939 -5.444 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.195 7.204 -5.103 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.893 7.842 -7.828 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.713 6.294 -7.857 1.00 0.00 H new ATOM 116 N GLY A 8 -4.987 4.706 -5.516 1.00 0.00 N ATOM 117 CA GLY A 8 -5.155 3.234 -5.325 1.00 0.00 C ATOM 118 C GLY A 8 -4.529 2.464 -6.493 1.00 0.00 C ATOM 119 O GLY A 8 -3.977 1.397 -6.318 1.00 0.00 O ATOM 0 H GLY A 8 -5.839 5.253 -5.396 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.689 2.928 -4.389 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.215 2.990 -5.248 1.00 0.00 H new ATOM 123 N SER A 9 -4.620 2.990 -7.683 1.00 0.00 N ATOM 124 CA SER A 9 -4.043 2.285 -8.864 1.00 0.00 C ATOM 125 C SER A 9 -2.674 1.700 -8.508 1.00 0.00 C ATOM 126 O SER A 9 -2.541 0.519 -8.251 1.00 0.00 O ATOM 127 CB SER A 9 -3.888 3.277 -10.016 1.00 0.00 C ATOM 128 OG SER A 9 -3.889 4.600 -9.497 1.00 0.00 O ATOM 0 H SER A 9 -5.071 3.881 -7.890 1.00 0.00 H new ATOM 0 HA SER A 9 -4.710 1.475 -9.160 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.960 3.085 -10.554 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.702 3.153 -10.730 1.00 0.00 H new ATOM 0 HG SER A 9 -3.182 4.688 -8.824 1.00 0.00 H new ATOM 134 N ASP A 10 -1.656 2.514 -8.496 1.00 0.00 N ATOM 135 CA ASP A 10 -0.296 2.000 -8.162 1.00 0.00 C ATOM 136 C ASP A 10 -0.253 1.590 -6.689 1.00 0.00 C ATOM 137 O ASP A 10 0.670 0.939 -6.244 1.00 0.00 O ATOM 138 CB ASP A 10 0.741 3.096 -8.417 1.00 0.00 C ATOM 139 CG ASP A 10 1.804 2.578 -9.388 1.00 0.00 C ATOM 140 OD1 ASP A 10 2.081 1.391 -9.354 1.00 0.00 O ATOM 141 OD2 ASP A 10 2.324 3.379 -10.147 1.00 0.00 O ATOM 0 H ASP A 10 -1.705 3.512 -8.702 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.071 1.135 -8.786 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.256 3.981 -8.830 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.206 3.396 -7.478 1.00 0.00 H new ATOM 146 N LEU A 11 -1.246 1.966 -5.930 1.00 0.00 N ATOM 147 CA LEU A 11 -1.261 1.601 -4.485 1.00 0.00 C ATOM 148 C LEU A 11 -1.408 0.085 -4.343 1.00 0.00 C ATOM 149 O LEU A 11 -0.757 -0.535 -3.525 1.00 0.00 O ATOM 150 CB LEU A 11 -2.438 2.300 -3.801 1.00 0.00 C ATOM 151 CG LEU A 11 -1.968 2.992 -2.519 1.00 0.00 C ATOM 152 CD1 LEU A 11 -0.733 3.835 -2.814 1.00 0.00 C ATOM 153 CD2 LEU A 11 -3.077 3.906 -2.003 1.00 0.00 C ATOM 0 H LEU A 11 -2.048 2.510 -6.248 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.329 1.916 -4.017 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.879 3.032 -4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.216 1.573 -3.567 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.727 2.237 -1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.401 4.326 -1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.064 3.194 -3.191 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.977 4.589 -3.563 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.746 4.400 -1.090 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.311 4.657 -2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.968 3.314 -1.792 1.00 0.00 H new ATOM 165 N VAL A 12 -2.252 -0.521 -5.132 1.00 0.00 N ATOM 166 CA VAL A 12 -2.426 -1.997 -5.033 1.00 0.00 C ATOM 167 C VAL A 12 -1.388 -2.687 -5.925 1.00 0.00 C ATOM 168 O VAL A 12 -0.791 -3.676 -5.545 1.00 0.00 O ATOM 169 CB VAL A 12 -3.848 -2.379 -5.463 1.00 0.00 C ATOM 170 CG1 VAL A 12 -4.832 -1.324 -4.958 1.00 0.00 C ATOM 171 CG2 VAL A 12 -3.935 -2.457 -6.987 1.00 0.00 C ATOM 0 H VAL A 12 -2.826 -0.060 -5.838 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.278 -2.321 -4.003 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.096 -3.352 -5.040 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.843 -1.594 -5.263 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.783 -1.271 -3.870 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.573 -0.353 -5.380 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.949 -2.729 -7.280 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.681 -1.488 -7.416 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.237 -3.210 -7.353 1.00 0.00 H new ATOM 181 N GLU A 13 -1.156 -2.166 -7.101 1.00 0.00 N ATOM 182 CA GLU A 13 -0.141 -2.790 -7.998 1.00 0.00 C ATOM 183 C GLU A 13 1.179 -2.891 -7.237 1.00 0.00 C ATOM 184 O GLU A 13 1.871 -3.889 -7.293 1.00 0.00 O ATOM 185 CB GLU A 13 0.050 -1.922 -9.243 1.00 0.00 C ATOM 186 CG GLU A 13 -0.270 -2.744 -10.491 1.00 0.00 C ATOM 187 CD GLU A 13 -1.785 -2.924 -10.609 1.00 0.00 C ATOM 188 OE1 GLU A 13 -2.504 -2.112 -10.051 1.00 0.00 O ATOM 189 OE2 GLU A 13 -2.200 -3.871 -11.258 1.00 0.00 O ATOM 0 H GLU A 13 -1.622 -1.341 -7.477 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.474 -3.781 -8.306 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.600 -1.048 -9.193 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.075 -1.555 -9.289 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.118 -2.244 -11.378 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.219 -3.716 -10.434 1.00 0.00 H new ATOM 196 N ALA A 14 1.516 -1.868 -6.504 1.00 0.00 N ATOM 197 CA ALA A 14 2.767 -1.891 -5.708 1.00 0.00 C ATOM 198 C ALA A 14 2.526 -2.803 -4.517 1.00 0.00 C ATOM 199 O ALA A 14 3.158 -3.823 -4.383 1.00 0.00 O ATOM 200 CB ALA A 14 3.111 -0.480 -5.227 1.00 0.00 C ATOM 0 H ALA A 14 0.971 -1.010 -6.424 1.00 0.00 H new ATOM 0 HA ALA A 14 3.600 -2.253 -6.310 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.031 -0.509 -4.644 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.247 0.175 -6.088 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.300 -0.099 -4.606 1.00 0.00 H new ATOM 206 N LEU A 15 1.585 -2.460 -3.667 1.00 0.00 N ATOM 207 CA LEU A 15 1.273 -3.337 -2.504 1.00 0.00 C ATOM 208 C LEU A 15 1.307 -4.783 -2.993 1.00 0.00 C ATOM 209 O LEU A 15 1.679 -5.693 -2.279 1.00 0.00 O ATOM 210 CB LEU A 15 -0.120 -3.003 -1.965 1.00 0.00 C ATOM 211 CG LEU A 15 -0.452 -3.930 -0.796 1.00 0.00 C ATOM 212 CD1 LEU A 15 0.719 -3.989 0.188 1.00 0.00 C ATOM 213 CD2 LEU A 15 -1.705 -3.425 -0.076 1.00 0.00 C ATOM 0 H LEU A 15 1.023 -1.611 -3.733 1.00 0.00 H new ATOM 0 HA LEU A 15 1.998 -3.187 -1.704 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.156 -1.963 -1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.863 -3.116 -2.754 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.635 -4.932 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.467 -4.653 1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.605 -4.366 -0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.921 -2.990 0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.938 -4.088 0.757 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.527 -2.418 0.301 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.543 -3.408 -0.773 1.00 0.00 H new ATOM 225 N TYR A 16 0.964 -4.981 -4.238 1.00 0.00 N ATOM 226 CA TYR A 16 1.019 -6.341 -4.823 1.00 0.00 C ATOM 227 C TYR A 16 2.495 -6.742 -4.872 1.00 0.00 C ATOM 228 O TYR A 16 2.901 -7.746 -4.320 1.00 0.00 O ATOM 229 CB TYR A 16 0.406 -6.305 -6.242 1.00 0.00 C ATOM 230 CG TYR A 16 1.262 -7.074 -7.231 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.627 -8.398 -6.957 1.00 0.00 C ATOM 232 CD2 TYR A 16 1.686 -6.460 -8.418 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.418 -9.110 -7.868 1.00 0.00 C ATOM 234 CE2 TYR A 16 2.477 -7.173 -9.330 1.00 0.00 C ATOM 235 CZ TYR A 16 2.843 -8.498 -9.054 1.00 0.00 C ATOM 236 OH TYR A 16 3.621 -9.201 -9.951 1.00 0.00 O ATOM 0 H TYR A 16 0.647 -4.250 -4.875 1.00 0.00 H new ATOM 0 HA TYR A 16 0.455 -7.063 -4.233 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.597 -6.730 -6.218 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.306 -5.271 -6.571 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.299 -8.870 -6.043 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.404 -5.439 -8.630 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.700 -10.131 -7.656 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.804 -6.702 -10.245 1.00 0.00 H new ATOM 0 HH TYR A 16 3.828 -8.631 -10.721 1.00 0.00 H new ATOM 246 N LEU A 17 3.305 -5.938 -5.514 1.00 0.00 N ATOM 247 CA LEU A 17 4.762 -6.252 -5.584 1.00 0.00 C ATOM 248 C LEU A 17 5.371 -6.061 -4.194 1.00 0.00 C ATOM 249 O LEU A 17 6.421 -6.587 -3.880 1.00 0.00 O ATOM 250 CB LEU A 17 5.444 -5.307 -6.577 1.00 0.00 C ATOM 251 CG LEU A 17 6.898 -5.737 -6.775 1.00 0.00 C ATOM 252 CD1 LEU A 17 7.123 -6.114 -8.240 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.825 -4.580 -6.398 1.00 0.00 C ATOM 0 H LEU A 17 3.021 -5.082 -5.990 1.00 0.00 H new ATOM 0 HA LEU A 17 4.905 -7.280 -5.916 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.916 -5.322 -7.531 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.404 -4.283 -6.207 1.00 0.00 H new ATOM 0 HG LEU A 17 7.113 -6.598 -6.142 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.159 -6.421 -8.382 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.461 -6.937 -8.510 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.909 -5.254 -8.874 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.862 -4.884 -6.538 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.610 -3.720 -7.032 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.664 -4.310 -5.354 1.00 0.00 H new ATOM 265 N VAL A 18 4.706 -5.313 -3.362 1.00 0.00 N ATOM 266 CA VAL A 18 5.205 -5.067 -1.981 1.00 0.00 C ATOM 267 C VAL A 18 5.275 -6.389 -1.234 1.00 0.00 C ATOM 268 O VAL A 18 6.239 -6.695 -0.560 1.00 0.00 O ATOM 269 CB VAL A 18 4.222 -4.139 -1.270 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.548 -4.068 0.217 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.320 -2.744 -1.871 1.00 0.00 C ATOM 0 H VAL A 18 3.823 -4.854 -3.584 1.00 0.00 H new ATOM 0 HA VAL A 18 6.196 -4.613 -2.012 1.00 0.00 H new ATOM 0 HB VAL A 18 3.212 -4.529 -1.396 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.841 -3.404 0.713 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.477 -5.064 0.653 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.560 -3.685 0.350 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.619 -2.080 -1.365 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.334 -2.365 -1.746 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.077 -2.787 -2.933 1.00 0.00 H new ATOM 281 N CYS A 19 4.247 -7.168 -1.351 1.00 0.00 N ATOM 282 CA CYS A 19 4.216 -8.483 -0.652 1.00 0.00 C ATOM 283 C CYS A 19 4.777 -9.568 -1.572 1.00 0.00 C ATOM 284 O CYS A 19 5.828 -10.125 -1.320 1.00 0.00 O ATOM 285 CB CYS A 19 2.772 -8.826 -0.278 1.00 0.00 C ATOM 286 SG CYS A 19 2.656 -9.090 1.508 1.00 0.00 S ATOM 0 H CYS A 19 3.417 -6.954 -1.904 1.00 0.00 H new ATOM 0 HA CYS A 19 4.823 -8.427 0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.105 -8.019 -0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.450 -9.721 -0.810 1.00 0.00 H new ATOM 291 N GLY A 20 4.087 -9.874 -2.636 1.00 0.00 N ATOM 292 CA GLY A 20 4.583 -10.924 -3.571 1.00 0.00 C ATOM 293 C GLY A 20 3.469 -11.309 -4.543 1.00 0.00 C ATOM 294 O GLY A 20 3.403 -10.817 -5.654 1.00 0.00 O ATOM 0 H GLY A 20 3.201 -9.442 -2.899 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.449 -10.556 -4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.910 -11.800 -3.011 1.00 0.00 H new ATOM 298 N GLU A 21 2.590 -12.183 -4.138 1.00 0.00 N ATOM 299 CA GLU A 21 1.480 -12.596 -5.042 1.00 0.00 C ATOM 300 C GLU A 21 0.508 -13.503 -4.286 1.00 0.00 C ATOM 301 O GLU A 21 0.126 -14.554 -4.763 1.00 0.00 O ATOM 302 CB GLU A 21 2.052 -13.353 -6.241 1.00 0.00 C ATOM 303 CG GLU A 21 0.940 -13.601 -7.262 1.00 0.00 C ATOM 304 CD GLU A 21 1.286 -14.826 -8.108 1.00 0.00 C ATOM 305 OE1 GLU A 21 2.417 -15.277 -8.028 1.00 0.00 O ATOM 306 OE2 GLU A 21 0.414 -15.293 -8.822 1.00 0.00 O ATOM 0 H GLU A 21 2.592 -12.629 -3.221 1.00 0.00 H new ATOM 0 HA GLU A 21 0.951 -11.708 -5.389 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.858 -12.778 -6.697 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.481 -14.301 -5.916 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.010 -13.756 -6.750 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.818 -12.727 -7.902 1.00 0.00 H new ATOM 313 N ARG A 22 0.103 -13.108 -3.111 1.00 0.00 N ATOM 314 CA ARG A 22 -0.846 -13.950 -2.331 1.00 0.00 C ATOM 315 C ARG A 22 -2.249 -13.346 -2.417 1.00 0.00 C ATOM 316 O ARG A 22 -3.238 -14.051 -2.453 1.00 0.00 O ATOM 317 CB ARG A 22 -0.398 -14.005 -0.869 1.00 0.00 C ATOM 318 CG ARG A 22 0.671 -15.087 -0.707 1.00 0.00 C ATOM 319 CD ARG A 22 1.611 -14.711 0.440 1.00 0.00 C ATOM 320 NE ARG A 22 2.665 -15.753 0.579 1.00 0.00 N ATOM 321 CZ ARG A 22 3.737 -15.504 1.282 1.00 0.00 C ATOM 322 NH1 ARG A 22 4.623 -14.656 0.839 1.00 0.00 N ATOM 323 NH2 ARG A 22 3.919 -16.102 2.426 1.00 0.00 N ATOM 0 H ARG A 22 0.388 -12.240 -2.658 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.860 -14.960 -2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.001 -13.037 -0.562 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.250 -14.220 -0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.201 -16.050 -0.505 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.236 -15.196 -1.633 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.067 -13.740 0.247 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.049 -14.620 1.370 1.00 0.00 H new ATOM 0 HE ARG A 22 2.550 -16.660 0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.478 -14.188 -0.056 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.461 -14.461 1.387 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.224 -16.764 2.772 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.756 -15.908 2.975 1.00 0.00 H new ATOM 337 N GLY A 23 -2.343 -12.045 -2.457 1.00 0.00 N ATOM 338 CA GLY A 23 -3.683 -11.400 -2.547 1.00 0.00 C ATOM 339 C GLY A 23 -3.852 -10.392 -1.409 1.00 0.00 C ATOM 340 O GLY A 23 -4.577 -10.627 -0.462 1.00 0.00 O ATOM 0 H GLY A 23 -1.551 -11.402 -2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.791 -10.898 -3.508 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.465 -12.157 -2.493 1.00 0.00 H new ATOM 344 N PHE A 24 -3.194 -9.266 -1.492 1.00 0.00 N ATOM 345 CA PHE A 24 -3.330 -8.246 -0.414 1.00 0.00 C ATOM 346 C PHE A 24 -4.807 -7.884 -0.252 1.00 0.00 C ATOM 347 O PHE A 24 -5.574 -7.937 -1.193 1.00 0.00 O ATOM 348 CB PHE A 24 -2.538 -6.988 -0.786 1.00 0.00 C ATOM 349 CG PHE A 24 -2.964 -6.508 -2.154 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.335 -7.013 -3.301 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.987 -5.557 -2.281 1.00 0.00 C ATOM 352 CE1 PHE A 24 -2.726 -6.569 -4.569 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.376 -5.113 -3.552 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.745 -5.620 -4.696 1.00 0.00 C ATOM 0 H PHE A 24 -2.570 -9.010 -2.257 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.942 -8.651 0.520 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.708 -6.206 -0.046 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.470 -7.204 -0.781 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.547 -7.746 -3.206 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.475 -5.167 -1.400 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.240 -6.960 -5.451 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.163 -4.380 -3.650 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.046 -5.278 -5.675 1.00 0.00 H new ATOM 364 N PHE A 25 -5.214 -7.514 0.930 1.00 0.00 N ATOM 365 CA PHE A 25 -6.642 -7.149 1.143 1.00 0.00 C ATOM 366 C PHE A 25 -6.777 -5.626 1.142 1.00 0.00 C ATOM 367 O PHE A 25 -6.633 -4.979 2.159 1.00 0.00 O ATOM 368 CB PHE A 25 -7.111 -7.703 2.489 1.00 0.00 C ATOM 369 CG PHE A 25 -8.565 -7.358 2.700 1.00 0.00 C ATOM 370 CD1 PHE A 25 -9.543 -7.890 1.851 1.00 0.00 C ATOM 371 CD2 PHE A 25 -8.935 -6.503 3.747 1.00 0.00 C ATOM 372 CE1 PHE A 25 -10.892 -7.568 2.047 1.00 0.00 C ATOM 373 CE2 PHE A 25 -10.285 -6.181 3.944 1.00 0.00 C ATOM 374 CZ PHE A 25 -11.263 -6.713 3.094 1.00 0.00 C ATOM 0 H PHE A 25 -4.620 -7.449 1.757 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.253 -7.570 0.345 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -6.976 -8.784 2.516 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.507 -7.286 3.295 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.257 -8.549 1.045 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.180 -6.092 4.402 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.646 -7.978 1.392 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.571 -5.523 4.751 1.00 0.00 H new ATOM 0 HZ PHE A 25 -12.303 -6.464 3.245 1.00 0.00 H new ATOM 384 N TYR A 26 -7.049 -5.049 0.004 1.00 0.00 N ATOM 385 CA TYR A 26 -7.187 -3.567 -0.060 1.00 0.00 C ATOM 386 C TYR A 26 -8.655 -3.177 0.114 1.00 0.00 C ATOM 387 O TYR A 26 -9.413 -3.124 -0.835 1.00 0.00 O ATOM 388 CB TYR A 26 -6.676 -3.060 -1.411 1.00 0.00 C ATOM 389 CG TYR A 26 -5.668 -1.959 -1.179 1.00 0.00 C ATOM 390 CD1 TYR A 26 -4.672 -2.117 -0.208 1.00 0.00 C ATOM 391 CD2 TYR A 26 -5.732 -0.777 -1.932 1.00 0.00 C ATOM 392 CE1 TYR A 26 -3.739 -1.095 0.013 1.00 0.00 C ATOM 393 CE2 TYR A 26 -4.799 0.245 -1.709 1.00 0.00 C ATOM 394 CZ TYR A 26 -3.803 0.085 -0.736 1.00 0.00 C ATOM 395 OH TYR A 26 -2.888 1.092 -0.513 1.00 0.00 O ATOM 0 H TYR A 26 -7.181 -5.538 -0.881 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.599 -3.117 0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.219 -3.876 -1.970 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -7.506 -2.689 -2.011 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.623 -3.027 0.371 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.499 -0.655 -2.682 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.970 -1.218 0.762 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.848 1.156 -2.287 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.429 0.934 0.338 1.00 0.00 H new ATOM 405 N THR A 27 -9.059 -2.898 1.324 1.00 0.00 N ATOM 406 CA THR A 27 -10.474 -2.504 1.569 1.00 0.00 C ATOM 407 C THR A 27 -10.549 -0.981 1.723 1.00 0.00 C ATOM 408 O THR A 27 -9.909 -0.248 0.996 1.00 0.00 O ATOM 409 CB THR A 27 -10.972 -3.187 2.847 1.00 0.00 C ATOM 410 OG1 THR A 27 -12.328 -2.827 3.074 1.00 0.00 O ATOM 411 CG2 THR A 27 -10.116 -2.743 4.034 1.00 0.00 C ATOM 0 H THR A 27 -8.468 -2.926 2.155 1.00 0.00 H new ATOM 0 HA THR A 27 -11.100 -2.812 0.732 1.00 0.00 H new ATOM 0 HB THR A 27 -10.896 -4.269 2.736 1.00 0.00 H new ATOM 0 HG1 THR A 27 -12.650 -3.264 3.890 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.472 -3.230 4.942 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.077 -3.020 3.857 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.188 -1.662 4.150 1.00 0.00 H new ATOM 419 N ASP A 28 -11.325 -0.492 2.656 1.00 0.00 N ATOM 420 CA ASP A 28 -11.427 0.984 2.836 1.00 0.00 C ATOM 421 C ASP A 28 -11.154 1.344 4.299 1.00 0.00 C ATOM 422 O ASP A 28 -11.990 1.155 5.160 1.00 0.00 O ATOM 423 CB ASP A 28 -12.833 1.448 2.451 1.00 0.00 C ATOM 424 CG ASP A 28 -12.804 2.051 1.045 1.00 0.00 C ATOM 425 OD1 ASP A 28 -11.761 2.553 0.658 1.00 0.00 O ATOM 426 OD2 ASP A 28 -13.825 2.000 0.378 1.00 0.00 O ATOM 0 H ASP A 28 -11.889 -1.049 3.297 1.00 0.00 H new ATOM 0 HA ASP A 28 -10.693 1.478 2.199 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.527 0.608 2.484 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.193 2.186 3.168 1.00 0.00 H new ATOM 431 N LYS A 29 -9.991 1.862 4.588 1.00 0.00 N ATOM 432 CA LYS A 29 -9.674 2.233 5.996 1.00 0.00 C ATOM 433 C LYS A 29 -9.038 3.622 6.030 1.00 0.00 C ATOM 434 O LYS A 29 -8.080 3.862 6.736 1.00 0.00 O ATOM 435 CB LYS A 29 -8.701 1.211 6.588 1.00 0.00 C ATOM 436 CG LYS A 29 -9.312 0.584 7.843 1.00 0.00 C ATOM 437 CD LYS A 29 -8.289 -0.349 8.495 1.00 0.00 C ATOM 438 CE LYS A 29 -7.670 0.340 9.712 1.00 0.00 C ATOM 439 NZ LYS A 29 -8.755 0.807 10.622 1.00 0.00 N ATOM 0 H LYS A 29 -9.249 2.044 3.912 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.593 2.242 6.582 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.480 0.437 5.853 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.756 1.695 6.835 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.609 1.364 8.545 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.213 0.029 7.584 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.770 -1.279 8.797 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.511 -0.611 7.778 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.011 -0.350 10.238 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.059 1.184 9.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.418 0.782 11.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.023 1.780 10.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.582 0.184 10.524 1.00 0.00 H new ATOM 453 N GLY A 30 -9.569 4.535 5.273 1.00 0.00 N ATOM 454 CA GLY A 30 -9.004 5.914 5.255 1.00 0.00 C ATOM 455 C GLY A 30 -7.497 5.841 5.007 1.00 0.00 C ATOM 456 O GLY A 30 -6.759 6.751 5.330 1.00 0.00 O ATOM 0 H GLY A 30 -10.373 4.388 4.663 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.484 6.506 4.475 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.204 6.414 6.203 1.00 0.00 H new ATOM 460 N ILE A 31 -7.036 4.761 4.440 1.00 0.00 N ATOM 461 CA ILE A 31 -5.575 4.626 4.173 1.00 0.00 C ATOM 462 C ILE A 31 -5.310 4.781 2.673 1.00 0.00 C ATOM 463 O ILE A 31 -4.228 5.145 2.258 1.00 0.00 O ATOM 464 CB ILE A 31 -5.097 3.247 4.635 1.00 0.00 C ATOM 465 CG1 ILE A 31 -3.567 3.223 4.666 1.00 0.00 C ATOM 466 CG2 ILE A 31 -5.598 2.175 3.666 1.00 0.00 C ATOM 467 CD1 ILE A 31 -3.086 3.179 6.117 1.00 0.00 C ATOM 0 H ILE A 31 -7.606 3.967 4.150 1.00 0.00 H new ATOM 0 HA ILE A 31 -5.035 5.400 4.718 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.489 3.046 5.632 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.195 2.354 4.122 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.169 4.106 4.166 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.255 1.195 3.999 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.688 2.189 3.640 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.208 2.376 2.668 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.996 3.162 6.139 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.446 4.061 6.646 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.473 2.282 6.601 1.00 0.00 H new ATOM 479 N VAL A 32 -6.290 4.509 1.857 1.00 0.00 N ATOM 480 CA VAL A 32 -6.094 4.638 0.385 1.00 0.00 C ATOM 481 C VAL A 32 -6.440 6.062 -0.054 1.00 0.00 C ATOM 482 O VAL A 32 -5.922 6.562 -1.032 1.00 0.00 O ATOM 483 CB VAL A 32 -7.005 3.646 -0.337 1.00 0.00 C ATOM 484 CG1 VAL A 32 -8.461 3.931 0.032 1.00 0.00 C ATOM 485 CG2 VAL A 32 -6.828 3.795 -1.851 1.00 0.00 C ATOM 0 H VAL A 32 -7.219 4.203 2.146 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.054 4.425 0.136 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.743 2.631 -0.038 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.112 3.224 -0.482 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.591 3.826 1.109 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.720 4.947 -0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.478 3.087 -2.365 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.089 4.810 -2.150 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.790 3.594 -2.118 1.00 0.00 H new ATOM 495 N GLU A 33 -7.312 6.718 0.661 1.00 0.00 N ATOM 496 CA GLU A 33 -7.687 8.109 0.282 1.00 0.00 C ATOM 497 C GLU A 33 -6.595 9.074 0.749 1.00 0.00 C ATOM 498 O GLU A 33 -6.697 10.273 0.572 1.00 0.00 O ATOM 499 CB GLU A 33 -9.015 8.480 0.948 1.00 0.00 C ATOM 500 CG GLU A 33 -10.163 7.770 0.228 1.00 0.00 C ATOM 501 CD GLU A 33 -11.439 8.608 0.351 1.00 0.00 C ATOM 502 OE1 GLU A 33 -12.112 8.481 1.360 1.00 0.00 O ATOM 503 OE2 GLU A 33 -11.719 9.362 -0.566 1.00 0.00 O ATOM 0 H GLU A 33 -7.780 6.352 1.490 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.794 8.175 -0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.999 8.194 2.000 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -9.162 9.559 0.913 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.912 7.623 -0.822 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.321 6.782 0.660 1.00 0.00 H new ATOM 510 N GLN A 34 -5.553 8.565 1.347 1.00 0.00 N ATOM 511 CA GLN A 34 -4.462 9.457 1.827 1.00 0.00 C ATOM 512 C GLN A 34 -3.196 9.218 1.002 1.00 0.00 C ATOM 513 O GLN A 34 -2.254 9.983 1.063 1.00 0.00 O ATOM 514 CB GLN A 34 -4.175 9.165 3.302 1.00 0.00 C ATOM 515 CG GLN A 34 -3.643 10.428 3.982 1.00 0.00 C ATOM 516 CD GLN A 34 -4.759 11.075 4.805 1.00 0.00 C ATOM 517 OE1 GLN A 34 -5.133 12.204 4.560 1.00 0.00 O ATOM 518 NE2 GLN A 34 -5.309 10.403 5.780 1.00 0.00 N ATOM 0 H GLN A 34 -5.411 7.571 1.524 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.772 10.496 1.715 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -5.084 8.827 3.800 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.446 8.359 3.388 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.800 10.179 4.626 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.276 11.130 3.233 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -4.995 9.455 5.986 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.052 10.826 6.335 1.00 0.00 H new ATOM 527 N CYS A 35 -3.159 8.167 0.226 1.00 0.00 N ATOM 528 CA CYS A 35 -1.941 7.904 -0.594 1.00 0.00 C ATOM 529 C CYS A 35 -2.176 8.371 -2.032 1.00 0.00 C ATOM 530 O CYS A 35 -1.263 8.417 -2.838 1.00 0.00 O ATOM 531 CB CYS A 35 -1.614 6.412 -0.585 1.00 0.00 C ATOM 532 SG CYS A 35 0.185 6.219 -0.553 1.00 0.00 S ATOM 0 H CYS A 35 -3.911 7.486 0.125 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.102 8.454 -0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.062 5.931 0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.031 5.927 -1.468 1.00 0.00 H new ATOM 537 N CYS A 36 -3.385 8.731 -2.363 1.00 0.00 N ATOM 538 CA CYS A 36 -3.653 9.207 -3.745 1.00 0.00 C ATOM 539 C CYS A 36 -3.217 10.669 -3.851 1.00 0.00 C ATOM 540 O CYS A 36 -3.075 11.213 -4.928 1.00 0.00 O ATOM 541 CB CYS A 36 -5.144 9.072 -4.066 1.00 0.00 C ATOM 542 SG CYS A 36 -5.449 9.634 -5.762 1.00 0.00 S ATOM 0 H CYS A 36 -4.193 8.716 -1.740 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.094 8.605 -4.461 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.459 8.035 -3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.733 9.662 -3.364 1.00 0.00 H new ATOM 547 N THR A 37 -2.980 11.299 -2.733 1.00 0.00 N ATOM 548 CA THR A 37 -2.526 12.717 -2.742 1.00 0.00 C ATOM 549 C THR A 37 -1.157 12.799 -2.057 1.00 0.00 C ATOM 550 O THR A 37 -0.525 13.837 -2.026 1.00 0.00 O ATOM 551 CB THR A 37 -3.533 13.584 -1.982 1.00 0.00 C ATOM 552 OG1 THR A 37 -3.005 14.894 -1.830 1.00 0.00 O ATOM 553 CG2 THR A 37 -3.798 12.975 -0.605 1.00 0.00 C ATOM 0 H THR A 37 -3.083 10.887 -1.806 1.00 0.00 H new ATOM 0 HA THR A 37 -2.451 13.076 -3.768 1.00 0.00 H new ATOM 0 HB THR A 37 -4.468 13.630 -2.540 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.033 14.871 -1.953 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.515 13.594 -0.065 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.203 11.970 -0.723 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.865 12.927 -0.043 1.00 0.00 H new ATOM 561 N SER A 38 -0.696 11.704 -1.509 1.00 0.00 N ATOM 562 CA SER A 38 0.626 11.697 -0.824 1.00 0.00 C ATOM 563 C SER A 38 1.358 10.399 -1.176 1.00 0.00 C ATOM 564 O SER A 38 0.971 9.689 -2.082 1.00 0.00 O ATOM 565 CB SER A 38 0.414 11.769 0.687 1.00 0.00 C ATOM 566 OG SER A 38 0.169 10.461 1.189 1.00 0.00 O ATOM 0 H SER A 38 -1.185 10.809 -1.508 1.00 0.00 H new ATOM 0 HA SER A 38 1.217 12.554 -1.146 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.293 12.198 1.169 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.427 12.423 0.917 1.00 0.00 H new ATOM 0 HG SER A 38 -0.767 10.389 1.472 1.00 0.00 H new ATOM 572 N ILE A 39 2.406 10.076 -0.470 1.00 0.00 N ATOM 573 CA ILE A 39 3.144 8.815 -0.782 1.00 0.00 C ATOM 574 C ILE A 39 2.850 7.774 0.301 1.00 0.00 C ATOM 575 O ILE A 39 2.510 8.105 1.420 1.00 0.00 O ATOM 576 CB ILE A 39 4.659 9.072 -0.854 1.00 0.00 C ATOM 577 CG1 ILE A 39 4.969 10.544 -0.554 1.00 0.00 C ATOM 578 CG2 ILE A 39 5.160 8.733 -2.261 1.00 0.00 C ATOM 579 CD1 ILE A 39 4.371 11.426 -1.654 1.00 0.00 C ATOM 0 H ILE A 39 2.783 10.624 0.304 1.00 0.00 H new ATOM 0 HA ILE A 39 2.811 8.446 -1.752 1.00 0.00 H new ATOM 0 HB ILE A 39 5.158 8.447 -0.114 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.556 10.823 0.415 1.00 0.00 H new ATOM 0 HG13 ILE A 39 6.047 10.696 -0.497 1.00 0.00 H new ATOM 0 HG21 ILE A 39 6.233 8.913 -2.318 1.00 0.00 H new ATOM 0 HG22 ILE A 39 4.956 7.684 -2.477 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.647 9.360 -2.991 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.591 12.472 -1.441 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.805 11.152 -2.616 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.291 11.282 -1.689 1.00 0.00 H new ATOM 591 N CYS A 40 2.968 6.517 -0.027 1.00 0.00 N ATOM 592 CA CYS A 40 2.684 5.449 0.975 1.00 0.00 C ATOM 593 C CYS A 40 3.940 5.181 1.818 1.00 0.00 C ATOM 594 O CYS A 40 4.844 5.991 1.872 1.00 0.00 O ATOM 595 CB CYS A 40 2.257 4.177 0.234 1.00 0.00 C ATOM 596 SG CYS A 40 0.486 4.268 -0.129 1.00 0.00 S ATOM 0 H CYS A 40 3.250 6.182 -0.948 1.00 0.00 H new ATOM 0 HA CYS A 40 1.882 5.766 1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.825 4.072 -0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.471 3.298 0.842 1.00 0.00 H new ATOM 601 N SER A 41 4.003 4.053 2.479 1.00 0.00 N ATOM 602 CA SER A 41 5.187 3.735 3.317 1.00 0.00 C ATOM 603 C SER A 41 5.421 2.227 3.273 1.00 0.00 C ATOM 604 O SER A 41 4.866 1.481 4.054 1.00 0.00 O ATOM 605 CB SER A 41 4.935 4.176 4.758 1.00 0.00 C ATOM 606 OG SER A 41 5.542 5.443 4.976 1.00 0.00 O ATOM 0 H SER A 41 3.277 3.337 2.471 1.00 0.00 H new ATOM 0 HA SER A 41 6.063 4.260 2.938 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.864 4.236 4.950 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.343 3.441 5.452 1.00 0.00 H new ATOM 0 HG SER A 41 5.518 5.964 4.147 1.00 0.00 H new ATOM 612 N LEU A 42 6.228 1.795 2.342 1.00 0.00 N ATOM 613 CA LEU A 42 6.546 0.340 2.170 1.00 0.00 C ATOM 614 C LEU A 42 6.371 -0.426 3.485 1.00 0.00 C ATOM 615 O LEU A 42 5.873 -1.533 3.506 1.00 0.00 O ATOM 616 CB LEU A 42 7.998 0.204 1.709 1.00 0.00 C ATOM 617 CG LEU A 42 8.143 -1.025 0.809 1.00 0.00 C ATOM 618 CD1 LEU A 42 7.615 -2.265 1.535 1.00 0.00 C ATOM 619 CD2 LEU A 42 7.340 -0.810 -0.473 1.00 0.00 C ATOM 0 H LEU A 42 6.696 2.406 1.672 1.00 0.00 H new ATOM 0 HA LEU A 42 5.862 -0.079 1.432 1.00 0.00 H new ATOM 0 HB2 LEU A 42 8.303 1.100 1.168 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.656 0.113 2.573 1.00 0.00 H new ATOM 0 HG LEU A 42 9.195 -1.171 0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.721 -3.137 0.890 1.00 0.00 H new ATOM 0 HD12 LEU A 42 8.185 -2.420 2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.563 -2.122 1.782 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.441 -1.684 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.289 -0.663 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 42 7.716 0.070 -0.995 1.00 0.00 H new ATOM 631 N TYR A 43 6.783 0.149 4.579 1.00 0.00 N ATOM 632 CA TYR A 43 6.647 -0.554 5.885 1.00 0.00 C ATOM 633 C TYR A 43 5.157 -0.752 6.211 1.00 0.00 C ATOM 634 O TYR A 43 4.710 -1.852 6.474 1.00 0.00 O ATOM 635 CB TYR A 43 7.352 0.281 6.976 1.00 0.00 C ATOM 636 CG TYR A 43 6.464 0.472 8.190 1.00 0.00 C ATOM 637 CD1 TYR A 43 6.073 -0.637 8.952 1.00 0.00 C ATOM 638 CD2 TYR A 43 6.031 1.756 8.548 1.00 0.00 C ATOM 639 CE1 TYR A 43 5.248 -0.461 10.072 1.00 0.00 C ATOM 640 CE2 TYR A 43 5.205 1.931 9.666 1.00 0.00 C ATOM 641 CZ TYR A 43 4.815 0.822 10.429 1.00 0.00 C ATOM 642 OH TYR A 43 4.000 0.995 11.530 1.00 0.00 O ATOM 0 H TYR A 43 7.208 1.075 4.626 1.00 0.00 H new ATOM 0 HA TYR A 43 7.115 -1.537 5.839 1.00 0.00 H new ATOM 0 HB2 TYR A 43 8.276 -0.214 7.274 1.00 0.00 H new ATOM 0 HB3 TYR A 43 7.628 1.254 6.569 1.00 0.00 H new ATOM 0 HD1 TYR A 43 6.407 -1.627 8.677 1.00 0.00 H new ATOM 0 HD2 TYR A 43 6.334 2.611 7.962 1.00 0.00 H new ATOM 0 HE1 TYR A 43 4.946 -1.315 10.660 1.00 0.00 H new ATOM 0 HE2 TYR A 43 4.869 2.920 9.940 1.00 0.00 H new ATOM 0 HH TYR A 43 3.793 1.947 11.638 1.00 0.00 H new ATOM 652 N GLN A 44 4.393 0.305 6.210 1.00 0.00 N ATOM 653 CA GLN A 44 2.944 0.182 6.537 1.00 0.00 C ATOM 654 C GLN A 44 2.223 -0.614 5.447 1.00 0.00 C ATOM 655 O GLN A 44 1.439 -1.498 5.729 1.00 0.00 O ATOM 656 CB GLN A 44 2.328 1.580 6.638 1.00 0.00 C ATOM 657 CG GLN A 44 2.180 1.968 8.112 1.00 0.00 C ATOM 658 CD GLN A 44 2.639 3.414 8.308 1.00 0.00 C ATOM 659 OE1 GLN A 44 3.371 3.947 7.497 1.00 0.00 O ATOM 660 NE2 GLN A 44 2.238 4.076 9.358 1.00 0.00 N ATOM 0 H GLN A 44 4.710 1.251 5.996 1.00 0.00 H new ATOM 0 HA GLN A 44 2.836 -0.340 7.488 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.958 2.305 6.122 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.355 1.597 6.147 1.00 0.00 H new ATOM 0 HG2 GLN A 44 1.142 1.859 8.425 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.773 1.299 8.736 1.00 0.00 H new ATOM 0 HE21 GLN A 44 1.624 3.629 10.039 1.00 0.00 H new ATOM 0 HE22 GLN A 44 2.539 5.041 9.498 1.00 0.00 H new ATOM 669 N LEU A 45 2.470 -0.302 4.205 1.00 0.00 N ATOM 670 CA LEU A 45 1.783 -1.036 3.102 1.00 0.00 C ATOM 671 C LEU A 45 2.109 -2.532 3.192 1.00 0.00 C ATOM 672 O LEU A 45 1.331 -3.373 2.785 1.00 0.00 O ATOM 673 CB LEU A 45 2.275 -0.498 1.745 1.00 0.00 C ATOM 674 CG LEU A 45 1.121 -0.267 0.741 1.00 0.00 C ATOM 675 CD1 LEU A 45 1.545 -0.785 -0.633 1.00 0.00 C ATOM 676 CD2 LEU A 45 -0.164 -0.999 1.152 1.00 0.00 C ATOM 0 H LEU A 45 3.116 0.428 3.905 1.00 0.00 H new ATOM 0 HA LEU A 45 0.707 -0.890 3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.808 0.440 1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.988 -1.202 1.317 1.00 0.00 H new ATOM 0 HG LEU A 45 0.915 0.803 0.721 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.737 -0.626 -1.347 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.434 -0.249 -0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.767 -1.850 -0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.944 -0.806 0.416 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.028 -2.071 1.204 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.490 -0.641 2.129 1.00 0.00 H new ATOM 688 N GLU A 46 3.260 -2.869 3.709 1.00 0.00 N ATOM 689 CA GLU A 46 3.651 -4.307 3.812 1.00 0.00 C ATOM 690 C GLU A 46 2.756 -5.038 4.818 1.00 0.00 C ATOM 691 O GLU A 46 2.875 -6.232 5.004 1.00 0.00 O ATOM 692 CB GLU A 46 5.104 -4.403 4.285 1.00 0.00 C ATOM 693 CG GLU A 46 6.033 -4.537 3.078 1.00 0.00 C ATOM 694 CD GLU A 46 6.118 -6.006 2.659 1.00 0.00 C ATOM 695 OE1 GLU A 46 6.969 -6.704 3.186 1.00 0.00 O ATOM 696 OE2 GLU A 46 5.331 -6.409 1.817 1.00 0.00 O ATOM 0 H GLU A 46 3.950 -2.208 4.066 1.00 0.00 H new ATOM 0 HA GLU A 46 3.538 -4.769 2.831 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.368 -3.517 4.862 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.225 -5.261 4.946 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.661 -3.933 2.251 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.025 -4.161 3.326 1.00 0.00 H new ATOM 703 N ASN A 47 1.874 -4.342 5.478 1.00 0.00 N ATOM 704 CA ASN A 47 1.000 -5.023 6.477 1.00 0.00 C ATOM 705 C ASN A 47 -0.424 -5.181 5.931 1.00 0.00 C ATOM 706 O ASN A 47 -1.343 -5.475 6.670 1.00 0.00 O ATOM 707 CB ASN A 47 0.958 -4.194 7.762 1.00 0.00 C ATOM 708 CG ASN A 47 2.074 -4.651 8.705 1.00 0.00 C ATOM 709 OD1 ASN A 47 2.379 -5.825 8.778 1.00 0.00 O ATOM 710 ND2 ASN A 47 2.699 -3.768 9.433 1.00 0.00 N ATOM 0 H ASN A 47 1.720 -3.339 5.372 1.00 0.00 H new ATOM 0 HA ASN A 47 1.409 -6.012 6.682 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.076 -3.136 7.528 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.011 -4.307 8.248 1.00 0.00 H new ATOM 0 HD21 ASN A 47 3.444 -4.063 10.064 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.443 -2.783 9.371 1.00 0.00 H new ATOM 717 N TYR A 48 -0.624 -4.999 4.652 1.00 0.00 N ATOM 718 CA TYR A 48 -2.001 -5.151 4.097 1.00 0.00 C ATOM 719 C TYR A 48 -2.051 -6.385 3.194 1.00 0.00 C ATOM 720 O TYR A 48 -2.785 -6.426 2.227 1.00 0.00 O ATOM 721 CB TYR A 48 -2.368 -3.910 3.279 1.00 0.00 C ATOM 722 CG TYR A 48 -2.246 -2.666 4.135 1.00 0.00 C ATOM 723 CD1 TYR A 48 -2.223 -2.768 5.534 1.00 0.00 C ATOM 724 CD2 TYR A 48 -2.159 -1.409 3.525 1.00 0.00 C ATOM 725 CE1 TYR A 48 -2.111 -1.612 6.319 1.00 0.00 C ATOM 726 CE2 TYR A 48 -2.046 -0.254 4.309 1.00 0.00 C ATOM 727 CZ TYR A 48 -2.023 -0.355 5.706 1.00 0.00 C ATOM 728 OH TYR A 48 -1.911 0.783 6.477 1.00 0.00 O ATOM 0 H TYR A 48 0.098 -4.754 3.974 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.710 -5.266 4.917 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.712 -3.830 2.412 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -3.386 -4.002 2.901 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.292 -3.737 6.006 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.179 -1.330 2.448 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.093 -1.690 7.396 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -1.977 0.715 3.836 1.00 0.00 H new ATOM 0 HH TYR A 48 -1.011 1.158 6.378 1.00 0.00 H new ATOM 738 N CYS A 49 -1.275 -7.389 3.499 1.00 0.00 N ATOM 739 CA CYS A 49 -1.280 -8.615 2.652 1.00 0.00 C ATOM 740 C CYS A 49 -0.856 -9.823 3.488 1.00 0.00 C ATOM 741 O CYS A 49 -0.647 -9.723 4.682 1.00 0.00 O ATOM 742 CB CYS A 49 -0.299 -8.435 1.492 1.00 0.00 C ATOM 743 SG CYS A 49 1.260 -7.763 2.118 1.00 0.00 S ATOM 0 H CYS A 49 -0.639 -7.413 4.296 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.285 -8.779 2.263 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.123 -9.391 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.722 -7.764 0.745 1.00 0.00 H new ATOM 748 N ASN A 50 -0.728 -10.963 2.870 1.00 0.00 N ATOM 749 CA ASN A 50 -0.315 -12.180 3.625 1.00 0.00 C ATOM 750 C ASN A 50 1.211 -12.281 3.635 1.00 0.00 C ATOM 751 O ASN A 50 1.768 -12.645 2.612 1.00 0.00 O ATOM 752 CB ASN A 50 -0.908 -13.421 2.953 1.00 0.00 C ATOM 753 CG ASN A 50 -2.427 -13.416 3.130 1.00 0.00 C ATOM 754 OD1 ASN A 50 -2.979 -12.504 3.714 1.00 0.00 O ATOM 755 ND2 ASN A 50 -3.132 -14.404 2.650 1.00 0.00 N ATOM 756 OXT ASN A 50 1.797 -11.994 4.667 1.00 0.00 O ATOM 0 H ASN A 50 -0.892 -11.106 1.873 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.679 -12.114 4.650 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.654 -13.431 1.893 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.483 -14.324 3.391 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.145 -14.410 2.765 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.669 -15.170 2.160 1.00 0.00 H new