USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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 5 GLN : amide:sc= 0.716 K(o=2.5,f=1.2) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.612 USER MOD Set 1.3: A 15 GLN : amide:sc= 1.19 K(o=2.5,f=1) USER MOD Single : A 8 THR OG1 : rot -85:sc= 1.28 USER MOD Single : A 9 SER OG : rot 24:sc= 0.111 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.411 X(o=0.41,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc=-0.00945 K(o=-0.0095,f=-0.87) USER MOD Single : B 4 GLN : amide:sc= 0.888 K(o=0.89,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.687 K(o=0.69,f=-3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 1.03 K(o=1,f=-3.2!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -1.869 7.123 -5.634 1.00 0.00 N ATOM 30 CA VAL A 3 -1.758 7.299 -7.098 1.00 0.00 C ATOM 31 C VAL A 3 -0.949 8.562 -7.407 1.00 0.00 C ATOM 32 O VAL A 3 0.011 8.502 -8.166 1.00 0.00 O ATOM 33 CB VAL A 3 -3.130 7.344 -7.810 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.997 7.578 -9.325 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.907 6.038 -7.593 1.00 0.00 C ATOM 0 HA VAL A 3 -1.241 6.423 -7.489 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.669 8.183 -7.369 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.988 7.601 -9.778 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.494 8.528 -9.504 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.414 6.770 -9.768 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.868 6.097 -8.104 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.333 5.202 -7.994 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.072 5.886 -6.526 1.00 0.00 H new ATOM 45 N GLU A 4 -1.288 9.682 -6.760 1.00 0.00 N ATOM 46 CA GLU A 4 -0.548 10.941 -6.861 1.00 0.00 C ATOM 47 C GLU A 4 0.930 10.752 -6.491 1.00 0.00 C ATOM 48 O GLU A 4 1.808 11.176 -7.246 1.00 0.00 O ATOM 49 CB GLU A 4 -1.236 11.971 -5.949 1.00 0.00 C ATOM 50 CG GLU A 4 -0.535 13.334 -5.875 1.00 0.00 C ATOM 51 CD GLU A 4 -1.283 14.311 -4.950 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.907 13.876 -3.951 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.248 15.537 -5.210 1.00 0.00 O ATOM 0 H GLU A 4 -2.097 9.738 -6.142 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.559 11.299 -7.891 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.257 12.122 -6.300 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.303 11.557 -4.943 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.485 13.199 -5.514 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.465 13.762 -6.875 1.00 0.00 H new ATOM 60 N GLN A 5 1.222 10.084 -5.371 1.00 0.00 N ATOM 61 CA GLN A 5 2.593 9.858 -4.912 1.00 0.00 C ATOM 62 C GLN A 5 3.389 9.010 -5.914 1.00 0.00 C ATOM 63 O GLN A 5 4.492 9.397 -6.289 1.00 0.00 O ATOM 64 CB GLN A 5 2.570 9.208 -3.518 1.00 0.00 C ATOM 65 CG GLN A 5 3.981 9.124 -2.910 1.00 0.00 C ATOM 66 CD GLN A 5 3.997 8.422 -1.553 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.170 9.029 -0.504 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.836 7.118 -1.527 1.00 0.00 N ATOM 0 H GLN A 5 0.512 9.685 -4.757 1.00 0.00 H new ATOM 0 HA GLN A 5 3.101 10.820 -4.841 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.922 9.784 -2.858 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.143 8.207 -3.589 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.638 8.591 -3.598 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.385 10.130 -2.799 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.691 6.605 -2.396 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.856 6.619 -0.637 1.00 0.00 H new ATOM 77 N CYS A 6 2.837 7.886 -6.384 1.00 0.00 N ATOM 78 CA CYS A 6 3.495 7.017 -7.365 1.00 0.00 C ATOM 79 C CYS A 6 3.731 7.687 -8.724 1.00 0.00 C ATOM 80 O CYS A 6 4.735 7.416 -9.390 1.00 0.00 O ATOM 81 CB CYS A 6 2.648 5.760 -7.565 1.00 0.00 C ATOM 82 SG CYS A 6 2.622 4.527 -6.236 1.00 0.00 S ATOM 0 H CYS A 6 1.918 7.553 -6.093 1.00 0.00 H new ATOM 0 HA CYS A 6 4.479 6.777 -6.962 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.621 6.076 -7.747 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.995 5.265 -8.472 1.00 0.00 H new ATOM 87 N CYS A 7 2.821 8.564 -9.156 1.00 0.00 N ATOM 88 CA CYS A 7 2.908 9.258 -10.436 1.00 0.00 C ATOM 89 C CYS A 7 3.919 10.419 -10.403 1.00 0.00 C ATOM 90 O CYS A 7 4.620 10.639 -11.395 1.00 0.00 O ATOM 91 CB CYS A 7 1.512 9.797 -10.783 1.00 0.00 C ATOM 92 SG CYS A 7 0.220 8.605 -11.264 1.00 0.00 S ATOM 0 H CYS A 7 1.992 8.813 -8.616 1.00 0.00 H new ATOM 0 HA CYS A 7 3.257 8.553 -11.190 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.146 10.353 -9.920 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.625 10.512 -11.598 1.00 0.00 H new ATOM 97 N THR A 8 3.988 11.169 -9.289 1.00 0.00 N ATOM 98 CA THR A 8 4.813 12.390 -9.140 1.00 0.00 C ATOM 99 C THR A 8 6.170 12.139 -8.487 1.00 0.00 C ATOM 100 O THR A 8 7.098 12.913 -8.703 1.00 0.00 O ATOM 101 CB THR A 8 4.072 13.478 -8.346 1.00 0.00 C ATOM 102 OG1 THR A 8 3.751 13.022 -7.051 1.00 0.00 O ATOM 103 CG2 THR A 8 2.794 13.943 -9.047 1.00 0.00 C ATOM 0 H THR A 8 3.461 10.941 -8.446 1.00 0.00 H new ATOM 0 HA THR A 8 4.995 12.730 -10.160 1.00 0.00 H new ATOM 0 HB THR A 8 4.751 14.328 -8.280 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.906 12.526 -7.079 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.308 14.711 -8.446 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.044 14.352 -10.026 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.118 13.097 -9.170 1.00 0.00 H new ATOM 111 N SER A 9 6.315 11.063 -7.719 1.00 0.00 N ATOM 112 CA SER A 9 7.531 10.696 -6.983 1.00 0.00 C ATOM 113 C SER A 9 7.757 9.171 -7.007 1.00 0.00 C ATOM 114 O SER A 9 7.123 8.443 -7.775 1.00 0.00 O ATOM 115 CB SER A 9 7.425 11.242 -5.550 1.00 0.00 C ATOM 116 OG SER A 9 8.689 11.220 -4.893 1.00 0.00 O ATOM 0 H SER A 9 5.559 10.392 -7.584 1.00 0.00 H new ATOM 0 HA SER A 9 8.402 11.141 -7.465 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.043 12.263 -5.575 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.708 10.647 -4.984 1.00 0.00 H new ATOM 0 HG SER A 9 9.405 11.233 -5.562 1.00 0.00 H new ATOM 122 N ILE A 10 8.693 8.663 -6.205 1.00 0.00 N ATOM 123 CA ILE A 10 8.960 7.222 -6.056 1.00 0.00 C ATOM 124 C ILE A 10 8.028 6.628 -4.990 1.00 0.00 C ATOM 125 O ILE A 10 7.900 7.182 -3.894 1.00 0.00 O ATOM 126 CB ILE A 10 10.452 6.986 -5.714 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.409 7.451 -6.838 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.732 5.515 -5.364 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.310 6.684 -8.161 1.00 0.00 C ATOM 0 H ILE A 10 9.300 9.246 -5.629 1.00 0.00 H new ATOM 0 HA ILE A 10 8.757 6.714 -6.999 1.00 0.00 H new ATOM 0 HB ILE A 10 10.651 7.601 -4.836 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.219 8.506 -7.037 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.433 7.375 -6.472 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.789 5.392 -5.130 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.133 5.226 -4.500 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.472 4.883 -6.213 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.025 7.095 -8.874 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.533 5.631 -7.989 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.301 6.780 -8.563 1.00 0.00 H new ATOM 141 N CYS A 11 7.413 5.480 -5.284 1.00 0.00 N ATOM 142 CA CYS A 11 6.646 4.683 -4.317 1.00 0.00 C ATOM 143 C CYS A 11 7.110 3.219 -4.275 1.00 0.00 C ATOM 144 O CYS A 11 7.817 2.744 -5.167 1.00 0.00 O ATOM 145 CB CYS A 11 5.145 4.802 -4.618 1.00 0.00 C ATOM 146 SG CYS A 11 4.556 3.913 -6.084 1.00 0.00 S ATOM 0 H CYS A 11 7.433 5.069 -6.217 1.00 0.00 H new ATOM 0 HA CYS A 11 6.831 5.084 -3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.591 4.441 -3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.901 5.858 -4.735 1.00 0.00 H new ATOM 151 N SER A 12 6.731 2.501 -3.221 1.00 0.00 N ATOM 152 CA SER A 12 7.122 1.105 -2.988 1.00 0.00 C ATOM 153 C SER A 12 5.965 0.118 -3.189 1.00 0.00 C ATOM 154 O SER A 12 4.787 0.465 -3.066 1.00 0.00 O ATOM 155 CB SER A 12 7.705 0.946 -1.576 1.00 0.00 C ATOM 156 OG SER A 12 6.744 1.202 -0.560 1.00 0.00 O ATOM 0 H SER A 12 6.131 2.877 -2.487 1.00 0.00 H new ATOM 0 HA SER A 12 7.880 0.864 -3.733 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.093 -0.066 -1.458 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.548 1.627 -1.455 1.00 0.00 H new ATOM 0 HG SER A 12 7.160 1.087 0.320 1.00 0.00 H new ATOM 162 N LEU A 13 6.306 -1.154 -3.434 1.00 0.00 N ATOM 163 CA LEU A 13 5.341 -2.255 -3.513 1.00 0.00 C ATOM 164 C LEU A 13 4.642 -2.485 -2.165 1.00 0.00 C ATOM 165 O LEU A 13 3.450 -2.780 -2.118 1.00 0.00 O ATOM 166 CB LEU A 13 6.072 -3.530 -3.973 1.00 0.00 C ATOM 167 CG LEU A 13 6.821 -3.433 -5.325 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.369 -4.815 -5.698 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.955 -2.889 -6.469 1.00 0.00 C ATOM 0 H LEU A 13 7.271 -1.449 -3.584 1.00 0.00 H new ATOM 0 HA LEU A 13 4.567 -1.996 -4.236 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.789 -3.812 -3.202 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.344 -4.338 -4.041 1.00 0.00 H new ATOM 0 HG LEU A 13 7.632 -2.717 -5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.897 -4.752 -6.649 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.056 -5.155 -4.923 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.544 -5.522 -5.787 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.545 -2.849 -7.385 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.097 -3.544 -6.619 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.607 -1.887 -6.217 1.00 0.00 H new ATOM 181 N TYR A 14 5.356 -2.275 -1.059 1.00 0.00 N ATOM 182 CA TYR A 14 4.788 -2.297 0.296 1.00 0.00 C ATOM 183 C TYR A 14 3.729 -1.204 0.526 1.00 0.00 C ATOM 184 O TYR A 14 2.724 -1.446 1.197 1.00 0.00 O ATOM 185 CB TYR A 14 5.933 -2.192 1.315 1.00 0.00 C ATOM 186 CG TYR A 14 5.472 -2.240 2.762 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.008 -3.451 3.311 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.492 -1.073 3.555 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.560 -3.499 4.644 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.049 -1.117 4.891 1.00 0.00 C ATOM 191 CZ TYR A 14 4.575 -2.331 5.440 1.00 0.00 C ATOM 192 OH TYR A 14 4.150 -2.377 6.735 1.00 0.00 O ATOM 0 H TYR A 14 6.357 -2.082 -1.075 1.00 0.00 H new ATOM 0 HA TYR A 14 4.260 -3.241 0.426 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.638 -3.005 1.141 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.473 -1.260 1.146 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.996 -4.346 2.707 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.848 -0.143 3.136 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.204 -4.430 5.060 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.071 -0.223 5.497 1.00 0.00 H new ATOM 0 HH TYR A 14 4.228 -1.487 7.137 1.00 0.00 H new ATOM 202 N GLN A 15 3.912 -0.019 -0.065 1.00 0.00 N ATOM 203 CA GLN A 15 2.915 1.058 -0.034 1.00 0.00 C ATOM 204 C GLN A 15 1.720 0.766 -0.952 1.00 0.00 C ATOM 205 O GLN A 15 0.601 1.117 -0.587 1.00 0.00 O ATOM 206 CB GLN A 15 3.560 2.405 -0.383 1.00 0.00 C ATOM 207 CG GLN A 15 4.330 2.992 0.808 1.00 0.00 C ATOM 208 CD GLN A 15 5.095 4.251 0.416 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.638 5.370 0.609 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.261 4.114 -0.183 1.00 0.00 N ATOM 0 H GLN A 15 4.759 0.222 -0.580 1.00 0.00 H new ATOM 0 HA GLN A 15 2.529 1.113 0.984 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.238 2.276 -1.227 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.788 3.107 -0.699 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.633 3.225 1.613 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.026 2.248 1.194 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.645 3.183 -0.345 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.780 4.939 -0.484 1.00 0.00 H new ATOM 219 N LEU A 16 1.909 0.076 -2.085 1.00 0.00 N ATOM 220 CA LEU A 16 0.793 -0.452 -2.884 1.00 0.00 C ATOM 221 C LEU A 16 0.007 -1.532 -2.120 1.00 0.00 C ATOM 222 O LEU A 16 -1.222 -1.535 -2.166 1.00 0.00 O ATOM 223 CB LEU A 16 1.312 -1.006 -4.229 1.00 0.00 C ATOM 224 CG LEU A 16 1.822 0.050 -5.231 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.377 -0.668 -6.469 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.721 1.026 -5.680 1.00 0.00 C ATOM 0 H LEU A 16 2.830 -0.131 -2.471 1.00 0.00 H new ATOM 0 HA LEU A 16 0.107 0.372 -3.082 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.121 -1.708 -4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.510 -1.573 -4.702 1.00 0.00 H new ATOM 0 HG LEU A 16 2.592 0.633 -4.726 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.741 0.069 -7.185 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.197 -1.322 -6.173 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.588 -1.262 -6.929 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.138 1.746 -6.384 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.083 0.470 -6.163 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.327 1.554 -4.812 1.00 0.00 H new ATOM 238 N GLU A 17 0.688 -2.422 -1.388 1.00 0.00 N ATOM 239 CA GLU A 17 0.056 -3.535 -0.665 1.00 0.00 C ATOM 240 C GLU A 17 -0.958 -3.076 0.407 1.00 0.00 C ATOM 241 O GLU A 17 -1.928 -3.783 0.687 1.00 0.00 O ATOM 242 CB GLU A 17 1.139 -4.454 -0.075 1.00 0.00 C ATOM 243 CG GLU A 17 0.538 -5.745 0.497 1.00 0.00 C ATOM 244 CD GLU A 17 1.590 -6.816 0.822 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.688 -6.485 1.328 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.290 -8.013 0.589 1.00 0.00 O ATOM 0 H GLU A 17 1.702 -2.391 -1.279 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.534 -4.099 -1.388 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.866 -4.702 -0.848 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.678 -3.924 0.711 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.019 -5.507 1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.176 -6.153 -0.219 1.00 0.00 H new ATOM 253 N ASN A 18 -0.790 -1.871 0.963 1.00 0.00 N ATOM 254 CA ASN A 18 -1.760 -1.245 1.873 1.00 0.00 C ATOM 255 C ASN A 18 -3.182 -1.134 1.271 1.00 0.00 C ATOM 256 O ASN A 18 -4.169 -1.132 2.008 1.00 0.00 O ATOM 257 CB ASN A 18 -1.218 0.143 2.249 1.00 0.00 C ATOM 258 CG ASN A 18 -2.140 0.897 3.204 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.172 0.634 4.402 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.918 1.842 2.706 1.00 0.00 N ATOM 0 H ASN A 18 0.034 -1.294 0.792 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.868 -1.878 2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.236 0.033 2.710 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.080 0.732 1.343 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.550 2.358 3.318 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.887 2.056 1.709 1.00 0.00 H new ATOM 267 N TYR A 19 -3.296 -1.047 -0.059 1.00 0.00 N ATOM 268 CA TYR A 19 -4.543 -0.842 -0.802 1.00 0.00 C ATOM 269 C TYR A 19 -5.154 -2.133 -1.382 1.00 0.00 C ATOM 270 O TYR A 19 -6.157 -2.078 -2.101 1.00 0.00 O ATOM 271 CB TYR A 19 -4.265 0.209 -1.885 1.00 0.00 C ATOM 272 CG TYR A 19 -3.911 1.565 -1.300 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.567 1.875 -1.015 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.922 2.489 -0.966 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.226 3.083 -0.380 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.588 3.710 -0.349 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.241 4.011 -0.049 1.00 0.00 C ATOM 278 OH TYR A 19 -2.928 5.191 0.556 1.00 0.00 O ATOM 0 H TYR A 19 -2.485 -1.121 -0.673 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.308 -0.490 -0.110 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.448 -0.134 -2.519 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.143 0.310 -2.523 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.789 1.177 -1.287 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.955 2.260 -1.184 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.194 3.301 -0.146 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.365 4.419 -0.104 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.747 5.707 0.710 1.00 0.00 H new ATOM 288 N CYS A 20 -4.576 -3.300 -1.070 1.00 0.00 N ATOM 289 CA CYS A 20 -5.169 -4.611 -1.372 1.00 0.00 C ATOM 290 C CYS A 20 -6.431 -4.911 -0.537 1.00 0.00 C ATOM 291 O CYS A 20 -6.650 -4.322 0.526 1.00 0.00 O ATOM 292 CB CYS A 20 -4.130 -5.722 -1.175 1.00 0.00 C ATOM 293 SG CYS A 20 -2.640 -5.562 -2.189 1.00 0.00 S ATOM 0 H CYS A 20 -3.675 -3.362 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.482 -4.579 -2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.837 -5.743 -0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.599 -6.681 -1.394 1.00 0.00 H new ATOM 352 N ASN B 3 11.456 -0.081 -5.785 1.00 0.00 N ATOM 353 CA ASN B 3 10.648 1.142 -5.716 1.00 0.00 C ATOM 354 C ASN B 3 10.774 1.958 -7.014 1.00 0.00 C ATOM 355 O ASN B 3 11.860 2.038 -7.593 1.00 0.00 O ATOM 356 CB ASN B 3 11.074 1.968 -4.489 1.00 0.00 C ATOM 357 CG ASN B 3 10.937 1.231 -3.155 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.296 0.194 -3.039 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.527 1.763 -2.099 1.00 0.00 N ATOM 0 HA ASN B 3 9.598 0.872 -5.608 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.112 2.276 -4.616 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.474 2.877 -4.452 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.448 1.310 -1.189 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.061 2.627 -2.194 1.00 0.00 H new ATOM 366 N GLN B 4 9.677 2.540 -7.506 1.00 0.00 N ATOM 367 CA GLN B 4 9.571 3.080 -8.871 1.00 0.00 C ATOM 368 C GLN B 4 8.604 4.274 -8.958 1.00 0.00 C ATOM 369 O GLN B 4 7.817 4.523 -8.047 1.00 0.00 O ATOM 370 CB GLN B 4 9.088 1.954 -9.821 1.00 0.00 C ATOM 371 CG GLN B 4 10.105 0.838 -10.129 1.00 0.00 C ATOM 372 CD GLN B 4 11.284 1.318 -10.982 1.00 0.00 C ATOM 373 OE1 GLN B 4 11.245 1.307 -12.207 1.00 0.00 O ATOM 374 NE2 GLN B 4 12.369 1.768 -10.386 1.00 0.00 N ATOM 0 H GLN B 4 8.822 2.653 -6.961 1.00 0.00 H new ATOM 0 HA GLN B 4 10.557 3.440 -9.164 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.200 1.497 -9.386 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.783 2.409 -10.764 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.484 0.431 -9.191 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.597 0.024 -10.647 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.421 1.785 -9.367 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.157 2.099 -10.943 1.00 0.00 H new ATOM 383 N HIS B 5 8.629 4.986 -10.092 1.00 0.00 N ATOM 384 CA HIS B 5 7.487 5.772 -10.567 1.00 0.00 C ATOM 385 C HIS B 5 6.464 4.833 -11.237 1.00 0.00 C ATOM 386 O HIS B 5 6.848 3.947 -12.007 1.00 0.00 O ATOM 387 CB HIS B 5 7.944 6.814 -11.600 1.00 0.00 C ATOM 388 CG HIS B 5 8.942 7.828 -11.105 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.769 8.691 -10.051 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.157 8.115 -11.665 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.853 9.479 -9.973 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.736 9.166 -10.941 1.00 0.00 N ATOM 0 H HIS B 5 9.443 5.032 -10.705 1.00 0.00 H new ATOM 0 HA HIS B 5 7.037 6.281 -9.715 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.378 6.289 -12.451 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.066 7.345 -11.967 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.957 8.727 -9.434 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.594 7.617 -12.518 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.997 10.256 -9.237 1.00 0.00 H new ATOM 400 N LEU B 6 5.167 5.045 -10.996 1.00 0.00 N ATOM 401 CA LEU B 6 4.075 4.191 -11.479 1.00 0.00 C ATOM 402 C LEU B 6 2.820 5.053 -11.652 1.00 0.00 C ATOM 403 O LEU B 6 2.501 5.860 -10.783 1.00 0.00 O ATOM 404 CB LEU B 6 3.809 3.051 -10.466 1.00 0.00 C ATOM 405 CG LEU B 6 4.807 1.874 -10.474 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.479 0.928 -9.312 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.756 1.083 -11.793 1.00 0.00 C ATOM 0 H LEU B 6 4.837 5.837 -10.444 1.00 0.00 H new ATOM 0 HA LEU B 6 4.346 3.743 -12.435 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.797 3.481 -9.464 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.812 2.654 -10.654 1.00 0.00 H new ATOM 0 HG LEU B 6 5.810 2.287 -10.368 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.181 0.094 -9.312 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.559 1.469 -8.369 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.464 0.548 -9.428 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.475 0.264 -11.754 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.754 0.680 -11.937 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.004 1.744 -12.624 1.00 0.00 H new ATOM 419 N CYS B 7 2.086 4.887 -12.754 1.00 0.00 N ATOM 420 CA CYS B 7 0.916 5.718 -13.043 1.00 0.00 C ATOM 421 C CYS B 7 -0.084 5.015 -13.969 1.00 0.00 C ATOM 422 O CYS B 7 0.280 4.125 -14.741 1.00 0.00 O ATOM 423 CB CYS B 7 1.387 7.066 -13.609 1.00 0.00 C ATOM 424 SG CYS B 7 0.282 8.465 -13.303 1.00 0.00 S ATOM 0 H CYS B 7 2.283 4.181 -13.464 1.00 0.00 H new ATOM 0 HA CYS B 7 0.373 5.896 -12.115 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.364 7.297 -13.185 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.523 6.961 -14.685 1.00 0.00 H new ATOM 429 N GLY B 8 -1.352 5.415 -13.860 1.00 0.00 N ATOM 430 CA GLY B 8 -2.461 4.960 -14.713 1.00 0.00 C ATOM 431 C GLY B 8 -2.614 3.436 -14.760 1.00 0.00 C ATOM 432 O GLY B 8 -2.624 2.753 -13.733 1.00 0.00 O ATOM 0 H GLY B 8 -1.649 6.087 -13.153 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.391 5.399 -14.351 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.306 5.333 -15.726 1.00 0.00 H new ATOM 436 N SER B 9 -2.724 2.899 -15.971 1.00 0.00 N ATOM 437 CA SER B 9 -2.843 1.459 -16.231 1.00 0.00 C ATOM 438 C SER B 9 -1.667 0.652 -15.661 1.00 0.00 C ATOM 439 O SER B 9 -1.885 -0.419 -15.099 1.00 0.00 O ATOM 440 CB SER B 9 -2.973 1.224 -17.745 1.00 0.00 C ATOM 441 OG SER B 9 -1.943 1.886 -18.471 1.00 0.00 O ATOM 0 H SER B 9 -2.734 3.462 -16.822 1.00 0.00 H new ATOM 0 HA SER B 9 -3.737 1.104 -15.719 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.934 0.155 -17.952 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.945 1.580 -18.086 1.00 0.00 H new ATOM 0 HG SER B 9 -2.056 1.714 -19.429 1.00 0.00 H new ATOM 447 N HIS B 10 -0.435 1.164 -15.716 1.00 0.00 N ATOM 448 CA HIS B 10 0.731 0.478 -15.146 1.00 0.00 C ATOM 449 C HIS B 10 0.739 0.494 -13.602 1.00 0.00 C ATOM 450 O HIS B 10 1.207 -0.469 -12.994 1.00 0.00 O ATOM 451 CB HIS B 10 2.022 1.059 -15.735 1.00 0.00 C ATOM 452 CG HIS B 10 2.229 0.688 -17.185 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.242 -0.590 -17.706 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.455 1.549 -18.227 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.470 -0.498 -19.027 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.607 0.791 -19.397 1.00 0.00 N ATOM 0 H HIS B 10 -0.217 2.059 -16.153 1.00 0.00 H new ATOM 0 HA HIS B 10 0.666 -0.574 -15.425 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.000 2.145 -15.643 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.872 0.707 -15.151 1.00 0.00 H new ATOM 0 HD1 HIS B 10 2.103 -1.453 -17.180 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.507 2.626 -18.159 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.535 -1.341 -19.700 1.00 0.00 H new ATOM 464 N LEU B 11 0.163 1.515 -12.948 1.00 0.00 N ATOM 465 CA LEU B 11 -0.090 1.470 -11.504 1.00 0.00 C ATOM 466 C LEU B 11 -1.141 0.413 -11.168 1.00 0.00 C ATOM 467 O LEU B 11 -0.913 -0.393 -10.268 1.00 0.00 O ATOM 468 CB LEU B 11 -0.478 2.866 -10.984 1.00 0.00 C ATOM 469 CG LEU B 11 -0.692 2.900 -9.452 1.00 0.00 C ATOM 470 CD1 LEU B 11 -0.249 4.263 -8.914 1.00 0.00 C ATOM 471 CD2 LEU B 11 -2.158 2.667 -9.041 1.00 0.00 C ATOM 0 H LEU B 11 -0.135 2.380 -13.398 1.00 0.00 H new ATOM 0 HA LEU B 11 0.827 1.176 -10.994 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.302 3.578 -11.253 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.392 3.192 -11.481 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.099 2.088 -9.031 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.397 4.294 -7.835 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.806 4.418 -9.140 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.840 5.049 -9.384 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.241 2.703 -7.955 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.786 3.443 -9.479 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.485 1.690 -9.398 1.00 0.00 H new ATOM 483 N VAL B 12 -2.260 0.384 -11.897 1.00 0.00 N ATOM 484 CA VAL B 12 -3.339 -0.602 -11.685 1.00 0.00 C ATOM 485 C VAL B 12 -2.841 -2.039 -11.921 1.00 0.00 C ATOM 486 O VAL B 12 -3.183 -2.941 -11.158 1.00 0.00 O ATOM 487 CB VAL B 12 -4.570 -0.266 -12.559 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.641 -1.369 -12.556 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.220 1.038 -12.062 1.00 0.00 C ATOM 0 H VAL B 12 -2.450 1.042 -12.653 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.651 -0.543 -10.642 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.200 -0.166 -13.579 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.476 -1.067 -13.189 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.211 -2.295 -12.939 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.997 -1.528 -11.538 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.087 1.271 -12.680 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.536 0.915 -11.026 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.498 1.852 -12.127 1.00 0.00 H new ATOM 499 N GLU B 13 -1.988 -2.236 -12.930 1.00 0.00 N ATOM 500 CA GLU B 13 -1.282 -3.486 -13.221 1.00 0.00 C ATOM 501 C GLU B 13 -0.355 -3.891 -12.066 1.00 0.00 C ATOM 502 O GLU B 13 -0.451 -5.012 -11.565 1.00 0.00 O ATOM 503 CB GLU B 13 -0.495 -3.276 -14.523 1.00 0.00 C ATOM 504 CG GLU B 13 0.354 -4.464 -14.988 1.00 0.00 C ATOM 505 CD GLU B 13 1.007 -4.158 -16.346 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.675 -3.102 -16.486 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.859 -4.975 -17.286 1.00 0.00 O ATOM 0 H GLU B 13 -1.761 -1.496 -13.595 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.995 -4.302 -13.337 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.200 -3.026 -15.315 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.160 -2.414 -14.395 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.124 -4.681 -14.248 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.269 -5.355 -15.070 1.00 0.00 H new ATOM 514 N ALA B 14 0.515 -2.982 -11.607 1.00 0.00 N ATOM 515 CA ALA B 14 1.445 -3.245 -10.505 1.00 0.00 C ATOM 516 C ALA B 14 0.708 -3.573 -9.194 1.00 0.00 C ATOM 517 O ALA B 14 1.029 -4.560 -8.529 1.00 0.00 O ATOM 518 CB ALA B 14 2.374 -2.033 -10.342 1.00 0.00 C ATOM 0 H ALA B 14 0.593 -2.041 -11.992 1.00 0.00 H new ATOM 0 HA ALA B 14 2.038 -4.127 -10.745 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.071 -2.216 -9.525 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.931 -1.875 -11.265 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.780 -1.146 -10.120 1.00 0.00 H new ATOM 524 N LEU B 15 -0.314 -2.787 -8.848 1.00 0.00 N ATOM 525 CA LEU B 15 -1.165 -2.992 -7.678 1.00 0.00 C ATOM 526 C LEU B 15 -1.838 -4.365 -7.723 1.00 0.00 C ATOM 527 O LEU B 15 -1.675 -5.153 -6.793 1.00 0.00 O ATOM 528 CB LEU B 15 -2.164 -1.827 -7.610 1.00 0.00 C ATOM 529 CG LEU B 15 -3.148 -1.865 -6.430 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.467 -1.934 -5.055 1.00 0.00 C ATOM 531 CD2 LEU B 15 -4.012 -0.599 -6.485 1.00 0.00 C ATOM 0 H LEU B 15 -0.579 -1.966 -9.392 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.573 -2.993 -6.763 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.603 -0.893 -7.563 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.737 -1.808 -8.537 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.737 -2.776 -6.534 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.227 -1.958 -4.274 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.857 -2.836 -4.996 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.833 -1.058 -4.918 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.719 -0.605 -5.655 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.373 0.281 -6.411 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.559 -0.572 -7.428 1.00 0.00 H new ATOM 543 N TYR B 16 -2.499 -4.713 -8.828 1.00 0.00 N ATOM 544 CA TYR B 16 -3.078 -6.043 -9.035 1.00 0.00 C ATOM 545 C TYR B 16 -2.050 -7.179 -8.855 1.00 0.00 C ATOM 546 O TYR B 16 -2.349 -8.178 -8.199 1.00 0.00 O ATOM 547 CB TYR B 16 -3.714 -6.102 -10.433 1.00 0.00 C ATOM 548 CG TYR B 16 -4.189 -7.486 -10.833 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.259 -8.095 -10.146 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.532 -8.188 -11.866 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.672 -9.397 -10.485 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.940 -9.490 -12.211 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.017 -10.097 -11.523 1.00 0.00 C ATOM 554 OH TYR B 16 -5.422 -11.358 -11.846 1.00 0.00 O ATOM 0 H TYR B 16 -2.649 -4.076 -9.610 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.839 -6.199 -8.270 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.559 -5.415 -10.466 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.988 -5.751 -11.167 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.764 -7.560 -9.356 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.712 -7.724 -12.394 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.489 -9.861 -9.952 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.432 -10.025 -13.000 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.871 -11.700 -12.581 1.00 0.00 H new ATOM 564 N LEU B 17 -0.832 -7.015 -9.382 1.00 0.00 N ATOM 565 CA LEU B 17 0.255 -8.001 -9.270 1.00 0.00 C ATOM 566 C LEU B 17 0.845 -8.092 -7.854 1.00 0.00 C ATOM 567 O LEU B 17 1.182 -9.188 -7.413 1.00 0.00 O ATOM 568 CB LEU B 17 1.342 -7.692 -10.319 1.00 0.00 C ATOM 569 CG LEU B 17 0.914 -7.984 -11.776 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.965 -7.417 -12.734 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.743 -9.487 -12.046 1.00 0.00 C ATOM 0 H LEU B 17 -0.567 -6.182 -9.907 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.170 -8.985 -9.470 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.622 -6.642 -10.238 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.232 -8.278 -10.088 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.054 -7.508 -11.936 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.667 -7.621 -13.763 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.048 -6.340 -12.587 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.929 -7.886 -12.536 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.442 -9.639 -13.083 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.688 -9.999 -11.864 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.022 -9.891 -11.383 1.00 0.00 H new ATOM 583 N VAL B 18 0.918 -6.979 -7.122 1.00 0.00 N ATOM 584 CA VAL B 18 1.285 -6.940 -5.693 1.00 0.00 C ATOM 585 C VAL B 18 0.236 -7.672 -4.852 1.00 0.00 C ATOM 586 O VAL B 18 0.585 -8.466 -3.980 1.00 0.00 O ATOM 587 CB VAL B 18 1.456 -5.484 -5.193 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.458 -5.339 -3.660 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.782 -4.902 -5.711 1.00 0.00 C ATOM 0 H VAL B 18 0.721 -6.056 -7.508 1.00 0.00 H new ATOM 0 HA VAL B 18 2.244 -7.447 -5.581 1.00 0.00 H new ATOM 0 HB VAL B 18 0.590 -4.946 -5.579 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.582 -4.289 -3.394 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.513 -5.706 -3.259 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.280 -5.919 -3.241 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.894 -3.878 -5.355 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.612 -5.506 -5.345 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.781 -4.909 -6.801 1.00 0.00 H new ATOM 599 N CYS B 19 -1.048 -7.432 -5.127 1.00 0.00 N ATOM 600 CA CYS B 19 -2.157 -8.037 -4.388 1.00 0.00 C ATOM 601 C CYS B 19 -2.348 -9.531 -4.701 1.00 0.00 C ATOM 602 O CYS B 19 -2.672 -10.306 -3.796 1.00 0.00 O ATOM 603 CB CYS B 19 -3.425 -7.213 -4.644 1.00 0.00 C ATOM 604 SG CYS B 19 -3.308 -5.480 -4.108 1.00 0.00 S ATOM 0 H CYS B 19 -1.349 -6.807 -5.875 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.922 -8.012 -3.324 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.652 -7.237 -5.710 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.262 -7.685 -4.129 1.00 0.00 H new ATOM 609 N GLY B 20 -2.086 -9.953 -5.942 1.00 0.00 N ATOM 610 CA GLY B 20 -2.089 -11.359 -6.366 1.00 0.00 C ATOM 611 C GLY B 20 -3.501 -11.945 -6.379 1.00 0.00 C ATOM 612 O GLY B 20 -4.331 -11.562 -7.204 1.00 0.00 O ATOM 0 H GLY B 20 -1.860 -9.310 -6.701 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.653 -11.439 -7.362 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -1.459 -11.943 -5.694 1.00 0.00 H new ATOM 616 N GLU B 21 -3.768 -12.880 -5.462 1.00 0.00 N ATOM 617 CA GLU B 21 -5.094 -13.480 -5.251 1.00 0.00 C ATOM 618 C GLU B 21 -6.092 -12.478 -4.628 1.00 0.00 C ATOM 619 O GLU B 21 -7.301 -12.584 -4.848 1.00 0.00 O ATOM 620 CB GLU B 21 -4.917 -14.724 -4.359 1.00 0.00 C ATOM 621 CG GLU B 21 -6.176 -15.595 -4.271 1.00 0.00 C ATOM 622 CD GLU B 21 -5.900 -16.879 -3.474 1.00 0.00 C ATOM 623 OE1 GLU B 21 -5.467 -17.891 -4.078 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.114 -16.886 -2.239 1.00 0.00 O ATOM 0 H GLU B 21 -3.056 -13.250 -4.832 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.519 -13.766 -6.213 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -4.095 -15.325 -4.746 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -4.634 -14.405 -3.356 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -6.980 -15.033 -3.795 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.517 -15.851 -5.274 1.00 0.00 H new ATOM 631 N ARG B 22 -5.592 -11.483 -3.880 1.00 0.00 N ATOM 632 CA ARG B 22 -6.387 -10.400 -3.280 1.00 0.00 C ATOM 633 C ARG B 22 -6.867 -9.404 -4.352 1.00 0.00 C ATOM 634 O ARG B 22 -6.201 -9.215 -5.378 1.00 0.00 O ATOM 635 CB ARG B 22 -5.561 -9.660 -2.210 1.00 0.00 C ATOM 636 CG ARG B 22 -5.089 -10.562 -1.056 1.00 0.00 C ATOM 637 CD ARG B 22 -4.011 -9.883 -0.198 1.00 0.00 C ATOM 638 NE ARG B 22 -2.732 -9.771 -0.925 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.588 -9.293 -0.443 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.462 -8.820 0.777 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.501 -9.276 -1.174 1.00 0.00 N ATOM 0 H ARG B 22 -4.597 -11.407 -3.670 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.263 -10.848 -2.811 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.690 -9.208 -2.685 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.160 -8.846 -1.801 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.941 -10.823 -0.428 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.695 -11.494 -1.462 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.351 -8.890 0.097 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.861 -10.454 0.718 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.724 -10.092 -1.893 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.266 -8.808 1.405 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.560 -8.465 1.096 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.523 -9.633 -2.129 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.367 -8.906 -0.788 1.00 0.00 H new ATOM 655 N GLY B 23 -7.975 -8.711 -4.085 1.00 0.00 N ATOM 656 CA GLY B 23 -8.432 -7.549 -4.862 1.00 0.00 C ATOM 657 C GLY B 23 -7.673 -6.283 -4.468 1.00 0.00 C ATOM 658 O GLY B 23 -6.667 -6.355 -3.760 1.00 0.00 O ATOM 0 H GLY B 23 -8.594 -8.943 -3.309 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.293 -7.743 -5.926 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.500 -7.400 -4.702 1.00 0.00 H new ATOM 662 N PHE B 24 -8.163 -5.123 -4.911 1.00 0.00 N ATOM 663 CA PHE B 24 -7.572 -3.811 -4.616 1.00 0.00 C ATOM 664 C PHE B 24 -8.548 -2.636 -4.797 1.00 0.00 C ATOM 665 O PHE B 24 -9.558 -2.751 -5.497 1.00 0.00 O ATOM 666 CB PHE B 24 -6.321 -3.606 -5.490 1.00 0.00 C ATOM 667 CG PHE B 24 -6.597 -3.541 -6.984 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.883 -2.306 -7.600 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.607 -4.721 -7.753 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.174 -2.253 -8.974 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.915 -4.668 -9.126 1.00 0.00 C ATOM 672 CZ PHE B 24 -7.191 -3.433 -9.736 1.00 0.00 C ATOM 0 H PHE B 24 -8.997 -5.066 -5.496 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.304 -3.816 -3.559 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.827 -2.683 -5.184 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.622 -4.420 -5.298 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.879 -1.398 -7.015 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.378 -5.669 -7.288 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.385 -1.304 -9.445 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.939 -5.576 -9.710 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.416 -3.391 -10.791 1.00 0.00 H new ATOM 682 N PHE B 25 -8.196 -1.482 -4.216 1.00 0.00 N ATOM 683 CA PHE B 25 -8.837 -0.181 -4.437 1.00 0.00 C ATOM 684 C PHE B 25 -7.858 0.956 -4.086 1.00 0.00 C ATOM 685 O PHE B 25 -7.575 1.208 -2.913 1.00 0.00 O ATOM 686 CB PHE B 25 -10.140 -0.092 -3.625 1.00 0.00 C ATOM 687 CG PHE B 25 -10.912 1.191 -3.859 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.693 1.336 -5.024 1.00 0.00 C ATOM 689 CD2 PHE B 25 -10.842 2.250 -2.932 1.00 0.00 C ATOM 690 CE1 PHE B 25 -12.410 2.524 -5.251 1.00 0.00 C ATOM 691 CE2 PHE B 25 -11.554 3.439 -3.166 1.00 0.00 C ATOM 692 CZ PHE B 25 -12.343 3.575 -4.322 1.00 0.00 C ATOM 0 H PHE B 25 -7.424 -1.428 -3.551 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.098 -0.075 -5.490 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.776 -0.940 -3.879 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.904 -0.176 -2.564 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.741 0.532 -5.744 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.241 2.148 -2.041 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.013 2.628 -6.141 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.495 4.251 -2.456 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.896 4.486 -4.495 1.00 0.00 H new