USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 304 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= -0.171 X(o=-0.77,f=-0.89) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.599 K(o=-0.77,f=-2.7) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0025) USER MOD Single : A 19 TYR OH : rot -103:sc= -1.66! USER MOD Single : A 21 ASN : amide:sc= -0.18 X(o=-0.18,f=-0.06) USER MOD Single : B 5 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-2.4) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.306 2.759 8.787 1.00 0.00 N ATOM 11 CA ILE A 2 0.757 1.934 7.620 1.00 0.00 C ATOM 12 C ILE A 2 -0.003 0.597 7.574 1.00 0.00 C ATOM 13 O ILE A 2 -1.057 0.506 6.975 1.00 0.00 O ATOM 14 CB ILE A 2 2.278 1.716 7.693 1.00 0.00 C ATOM 15 CG1 ILE A 2 2.669 0.572 6.761 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.725 1.402 9.122 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.113 0.768 6.296 1.00 0.00 C ATOM 0 HA ILE A 2 0.532 2.468 6.697 1.00 0.00 H new ATOM 0 HB ILE A 2 2.776 2.634 7.381 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.568 -0.383 7.277 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.999 0.543 5.902 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.805 1.253 9.141 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.462 2.233 9.776 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.228 0.496 9.468 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.395 -0.048 5.630 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.199 1.716 5.765 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.776 0.776 7.161 1.00 0.00 H new ATOM 29 N VAL A 3 0.503 -0.437 8.191 1.00 0.00 N ATOM 30 CA VAL A 3 -0.223 -1.740 8.161 1.00 0.00 C ATOM 31 C VAL A 3 -1.378 -1.703 9.162 1.00 0.00 C ATOM 32 O VAL A 3 -2.519 -1.943 8.822 1.00 0.00 O ATOM 33 CB VAL A 3 0.733 -2.872 8.543 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.011 -4.214 8.399 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.955 -2.847 7.624 1.00 0.00 C ATOM 0 H VAL A 3 1.381 -0.437 8.711 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.610 -1.911 7.156 1.00 0.00 H new ATOM 0 HB VAL A 3 1.058 -2.740 9.575 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.689 -5.023 8.670 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.858 -4.232 9.057 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.314 -4.344 7.367 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.634 -3.654 7.899 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.635 -2.978 6.590 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.468 -1.891 7.727 1.00 0.00 H new ATOM 45 N GLU A 4 -1.085 -1.405 10.397 1.00 0.00 N ATOM 46 CA GLU A 4 -2.160 -1.352 11.430 1.00 0.00 C ATOM 47 C GLU A 4 -3.366 -0.590 10.879 1.00 0.00 C ATOM 48 O GLU A 4 -4.489 -0.812 11.284 1.00 0.00 O ATOM 49 CB GLU A 4 -1.633 -0.636 12.676 1.00 0.00 C ATOM 50 CG GLU A 4 -1.943 -1.476 13.917 1.00 0.00 C ATOM 51 CD GLU A 4 -1.139 -0.948 15.107 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.501 0.095 15.625 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.176 -1.597 15.480 1.00 0.00 O ATOM 0 H GLU A 4 -0.147 -1.195 10.737 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.461 -2.367 11.690 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.558 -0.478 12.590 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.094 0.348 12.765 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.009 -1.436 14.139 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.695 -2.521 13.732 1.00 0.00 H new ATOM 60 N GLN A 5 -3.143 0.308 9.960 1.00 0.00 N ATOM 61 CA GLN A 5 -4.280 1.083 9.387 1.00 0.00 C ATOM 62 C GLN A 5 -4.737 0.435 8.079 1.00 0.00 C ATOM 63 O GLN A 5 -5.894 0.499 7.716 1.00 0.00 O ATOM 64 CB GLN A 5 -3.829 2.519 9.110 1.00 0.00 C ATOM 65 CG GLN A 5 -5.026 3.347 8.642 1.00 0.00 C ATOM 66 CD GLN A 5 -4.529 4.559 7.850 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.460 4.519 6.638 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.181 5.641 8.490 1.00 0.00 N ATOM 0 H GLN A 5 -2.224 0.539 9.581 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.107 1.089 10.097 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.400 2.957 10.011 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.048 2.526 8.349 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.683 2.738 8.021 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.613 3.675 9.500 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.240 5.673 9.508 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.850 6.455 7.973 1.00 0.00 H new ATOM 77 N CYS A 6 -3.838 -0.189 7.369 1.00 0.00 N ATOM 78 CA CYS A 6 -4.226 -0.836 6.084 1.00 0.00 C ATOM 79 C CYS A 6 -4.618 -2.293 6.338 1.00 0.00 C ATOM 80 O CYS A 6 -4.147 -3.194 5.673 1.00 0.00 O ATOM 81 CB CYS A 6 -3.047 -0.788 5.111 1.00 0.00 C ATOM 82 SG CYS A 6 -3.189 0.682 4.064 1.00 0.00 S ATOM 0 H CYS A 6 -2.854 -0.279 7.622 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.074 -0.303 5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.107 -0.765 5.663 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.033 -1.687 4.495 1.00 0.00 H new ATOM 87 N CYS A 7 -5.478 -2.533 7.290 1.00 0.00 N ATOM 88 CA CYS A 7 -5.901 -3.934 7.579 1.00 0.00 C ATOM 89 C CYS A 7 -7.271 -3.921 8.264 1.00 0.00 C ATOM 90 O CYS A 7 -8.158 -4.672 7.912 1.00 0.00 O ATOM 91 CB CYS A 7 -4.876 -4.602 8.500 1.00 0.00 C ATOM 92 SG CYS A 7 -5.535 -6.181 9.095 1.00 0.00 S ATOM 0 H CYS A 7 -5.906 -1.820 7.880 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.965 -4.493 6.645 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.941 -4.765 7.963 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.650 -3.950 9.343 1.00 0.00 H new ATOM 97 N THR A 8 -7.448 -3.075 9.242 1.00 0.00 N ATOM 98 CA THR A 8 -8.757 -3.019 9.953 1.00 0.00 C ATOM 99 C THR A 8 -9.805 -2.369 9.047 1.00 0.00 C ATOM 100 O THR A 8 -10.994 -2.534 9.238 1.00 0.00 O ATOM 101 CB THR A 8 -8.608 -2.195 11.233 1.00 0.00 C ATOM 102 OG1 THR A 8 -8.258 -0.859 10.897 1.00 0.00 O ATOM 103 CG2 THR A 8 -7.514 -2.806 12.110 1.00 0.00 C ATOM 0 H THR A 8 -6.743 -2.420 9.579 1.00 0.00 H new ATOM 0 HA THR A 8 -9.075 -4.030 10.207 1.00 0.00 H new ATOM 0 HB THR A 8 -9.552 -2.197 11.779 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.164 -0.330 11.716 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.408 -2.218 13.022 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.784 -3.830 12.367 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.569 -2.805 11.566 1.00 0.00 H new ATOM 111 N SER A 9 -9.376 -1.630 8.062 1.00 0.00 N ATOM 112 CA SER A 9 -10.348 -0.970 7.147 1.00 0.00 C ATOM 113 C SER A 9 -9.794 -0.977 5.723 1.00 0.00 C ATOM 114 O SER A 9 -8.724 -1.496 5.465 1.00 0.00 O ATOM 115 CB SER A 9 -10.577 0.473 7.600 1.00 0.00 C ATOM 116 OG SER A 9 -9.321 1.117 7.769 1.00 0.00 O ATOM 0 H SER A 9 -8.394 -1.455 7.851 1.00 0.00 H new ATOM 0 HA SER A 9 -11.294 -1.511 7.170 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.176 1.007 6.863 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.135 0.488 8.536 1.00 0.00 H new ATOM 0 HG SER A 9 -9.464 2.043 8.058 1.00 0.00 H new ATOM 122 N ILE A 10 -10.509 -0.403 4.794 1.00 0.00 N ATOM 123 CA ILE A 10 -10.023 -0.376 3.386 1.00 0.00 C ATOM 124 C ILE A 10 -9.276 0.936 3.134 1.00 0.00 C ATOM 125 O ILE A 10 -9.877 1.969 2.912 1.00 0.00 O ATOM 126 CB ILE A 10 -11.214 -0.480 2.428 1.00 0.00 C ATOM 127 CG1 ILE A 10 -12.327 -1.305 3.078 1.00 0.00 C ATOM 128 CG2 ILE A 10 -10.768 -1.161 1.133 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.776 -2.672 3.488 1.00 0.00 C ATOM 0 H ILE A 10 -11.410 0.049 4.950 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.351 -1.218 3.217 1.00 0.00 H new ATOM 0 HB ILE A 10 -11.587 0.520 2.206 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -12.719 -0.783 3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.156 -1.429 2.382 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -11.615 -1.235 0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -9.977 -0.574 0.667 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.394 -2.160 1.357 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.569 -3.260 3.951 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.405 -3.194 2.606 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.961 -2.537 4.199 1.00 0.00 H new ATOM 141 N CYS A 11 -7.972 0.905 3.169 1.00 0.00 N ATOM 142 CA CYS A 11 -7.192 2.152 2.934 1.00 0.00 C ATOM 143 C CYS A 11 -6.945 2.327 1.435 1.00 0.00 C ATOM 144 O CYS A 11 -7.415 1.555 0.624 1.00 0.00 O ATOM 145 CB CYS A 11 -5.850 2.063 3.667 1.00 0.00 C ATOM 146 SG CYS A 11 -5.019 0.519 3.222 1.00 0.00 S ATOM 0 H CYS A 11 -7.414 0.071 3.350 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.754 3.006 3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.223 2.915 3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.009 2.105 4.745 1.00 0.00 H new ATOM 151 N SER A 12 -6.208 3.337 1.062 1.00 0.00 N ATOM 152 CA SER A 12 -5.931 3.564 -0.385 1.00 0.00 C ATOM 153 C SER A 12 -4.421 3.677 -0.602 1.00 0.00 C ATOM 154 O SER A 12 -3.635 3.437 0.293 1.00 0.00 O ATOM 155 CB SER A 12 -6.606 4.859 -0.835 1.00 0.00 C ATOM 156 OG SER A 12 -6.916 5.649 0.306 1.00 0.00 O ATOM 0 H SER A 12 -5.786 4.015 1.696 1.00 0.00 H new ATOM 0 HA SER A 12 -6.322 2.728 -0.966 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.948 5.411 -1.506 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.515 4.634 -1.393 1.00 0.00 H new ATOM 0 HG SER A 12 -7.348 6.481 0.020 1.00 0.00 H new ATOM 162 N LEU A 13 -4.008 4.039 -1.786 1.00 0.00 N ATOM 163 CA LEU A 13 -2.550 4.168 -2.060 1.00 0.00 C ATOM 164 C LEU A 13 -2.043 5.508 -1.516 1.00 0.00 C ATOM 165 O LEU A 13 -0.898 5.872 -1.705 1.00 0.00 O ATOM 166 CB LEU A 13 -2.309 4.107 -3.569 1.00 0.00 C ATOM 167 CG LEU A 13 -2.140 2.650 -4.002 1.00 0.00 C ATOM 168 CD1 LEU A 13 -3.261 2.267 -4.972 1.00 0.00 C ATOM 169 CD2 LEU A 13 -0.788 2.480 -4.697 1.00 0.00 C ATOM 0 H LEU A 13 -4.618 4.251 -2.575 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.015 3.353 -1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.146 4.560 -4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.419 4.680 -3.829 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.185 2.005 -3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.138 1.228 -5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.226 2.388 -4.479 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.219 2.912 -5.850 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.666 1.442 -5.006 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.745 3.127 -5.573 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.012 2.750 -4.008 1.00 0.00 H new ATOM 181 N TYR A 14 -2.886 6.247 -0.847 1.00 0.00 N ATOM 182 CA TYR A 14 -2.450 7.563 -0.295 1.00 0.00 C ATOM 183 C TYR A 14 -1.360 7.344 0.755 1.00 0.00 C ATOM 184 O TYR A 14 -0.295 7.926 0.689 1.00 0.00 O ATOM 185 CB TYR A 14 -3.647 8.264 0.353 1.00 0.00 C ATOM 186 CG TYR A 14 -3.510 9.758 0.185 1.00 0.00 C ATOM 187 CD1 TYR A 14 -2.771 10.502 1.114 1.00 0.00 C ATOM 188 CD2 TYR A 14 -4.119 10.400 -0.898 1.00 0.00 C ATOM 189 CE1 TYR A 14 -2.643 11.888 0.959 1.00 0.00 C ATOM 190 CE2 TYR A 14 -3.992 11.786 -1.055 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.254 12.530 -0.127 1.00 0.00 C ATOM 192 OH TYR A 14 -3.129 13.896 -0.280 1.00 0.00 O ATOM 0 H TYR A 14 -3.857 5.997 -0.659 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.056 8.181 -1.102 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.574 7.920 -0.105 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.701 8.010 1.412 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.300 10.007 1.950 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.688 9.826 -1.614 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.074 12.462 1.676 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.463 12.280 -1.892 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.612 14.181 -1.084 1.00 0.00 H new ATOM 202 N GLN A 15 -1.616 6.511 1.726 1.00 0.00 N ATOM 203 CA GLN A 15 -0.594 6.257 2.781 1.00 0.00 C ATOM 204 C GLN A 15 0.297 5.087 2.362 1.00 0.00 C ATOM 205 O GLN A 15 1.311 4.817 2.973 1.00 0.00 O ATOM 206 CB GLN A 15 -1.295 5.914 4.095 1.00 0.00 C ATOM 207 CG GLN A 15 -0.321 6.109 5.259 1.00 0.00 C ATOM 208 CD GLN A 15 -1.107 6.239 6.565 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.758 5.307 6.992 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.073 7.365 7.223 1.00 0.00 N ATOM 0 H GLN A 15 -2.489 5.995 1.835 1.00 0.00 H new ATOM 0 HA GLN A 15 0.018 7.149 2.914 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.170 6.549 4.229 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.649 4.884 4.072 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.366 5.265 5.318 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.284 7.001 5.096 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.527 8.148 6.865 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.593 7.462 8.095 1.00 0.00 H new ATOM 219 N LEU A 16 -0.076 4.389 1.327 1.00 0.00 N ATOM 220 CA LEU A 16 0.744 3.234 0.871 1.00 0.00 C ATOM 221 C LEU A 16 1.950 3.747 0.078 1.00 0.00 C ATOM 222 O LEU A 16 3.034 3.202 0.158 1.00 0.00 O ATOM 223 CB LEU A 16 -0.115 2.332 -0.015 1.00 0.00 C ATOM 224 CG LEU A 16 0.592 0.999 -0.234 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.066 -0.027 0.771 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.317 0.508 -1.657 1.00 0.00 C ATOM 0 H LEU A 16 -0.915 4.569 0.776 1.00 0.00 H new ATOM 0 HA LEU A 16 1.098 2.667 1.732 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.086 2.167 0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.300 2.818 -0.973 1.00 0.00 H new ATOM 0 HG LEU A 16 1.665 1.127 -0.094 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.571 -0.981 0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.259 0.325 1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.007 -0.157 0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.821 -0.445 -1.817 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.756 0.379 -1.796 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.690 1.240 -2.373 1.00 0.00 H new ATOM 238 N GLU A 17 1.774 4.790 -0.685 1.00 0.00 N ATOM 239 CA GLU A 17 2.912 5.336 -1.477 1.00 0.00 C ATOM 240 C GLU A 17 3.648 6.397 -0.652 1.00 0.00 C ATOM 241 O GLU A 17 4.449 7.151 -1.167 1.00 0.00 O ATOM 242 CB GLU A 17 2.380 5.969 -2.768 1.00 0.00 C ATOM 243 CG GLU A 17 1.703 7.301 -2.445 1.00 0.00 C ATOM 244 CD GLU A 17 2.462 8.440 -3.130 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.578 8.205 -3.564 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.915 9.528 -3.208 1.00 0.00 O ATOM 0 H GLU A 17 0.891 5.288 -0.794 1.00 0.00 H new ATOM 0 HA GLU A 17 3.601 4.529 -1.726 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.198 6.126 -3.472 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.670 5.296 -3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.667 7.286 -2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.684 7.459 -1.367 1.00 0.00 H new ATOM 253 N ASN A 18 3.386 6.457 0.625 1.00 0.00 N ATOM 254 CA ASN A 18 4.077 7.463 1.478 1.00 0.00 C ATOM 255 C ASN A 18 5.277 6.785 2.123 1.00 0.00 C ATOM 256 O ASN A 18 6.303 7.390 2.363 1.00 0.00 O ATOM 257 CB ASN A 18 3.120 7.966 2.561 1.00 0.00 C ATOM 258 CG ASN A 18 3.160 9.493 2.608 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.206 10.079 2.803 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.056 10.169 2.437 1.00 0.00 N ATOM 0 H ASN A 18 2.724 5.854 1.113 1.00 0.00 H new ATOM 0 HA ASN A 18 4.400 8.314 0.878 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.106 7.625 2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.402 7.554 3.530 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.072 11.188 2.467 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.177 9.678 2.273 1.00 0.00 H new ATOM 267 N TYR A 19 5.146 5.519 2.387 1.00 0.00 N ATOM 268 CA TYR A 19 6.259 4.758 3.000 1.00 0.00 C ATOM 269 C TYR A 19 7.239 4.340 1.901 1.00 0.00 C ATOM 270 O TYR A 19 8.300 3.813 2.166 1.00 0.00 O ATOM 271 CB TYR A 19 5.683 3.516 3.678 1.00 0.00 C ATOM 272 CG TYR A 19 4.562 3.926 4.603 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.827 4.760 5.695 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.259 3.474 4.365 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.788 5.143 6.550 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.220 3.858 5.221 1.00 0.00 C ATOM 277 CZ TYR A 19 2.484 4.693 6.313 1.00 0.00 C ATOM 278 OH TYR A 19 1.459 5.071 7.156 1.00 0.00 O ATOM 0 H TYR A 19 4.304 4.974 2.201 1.00 0.00 H new ATOM 0 HA TYR A 19 6.781 5.370 3.736 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.313 2.817 2.928 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.462 3.000 4.239 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.833 5.108 5.878 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.055 2.830 3.522 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.992 5.786 7.393 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.214 3.510 5.039 1.00 0.00 H new ATOM 0 HH TYR A 19 1.242 4.330 7.759 1.00 0.00 H new ATOM 288 N CYS A 20 6.883 4.574 0.666 1.00 0.00 N ATOM 289 CA CYS A 20 7.780 4.198 -0.460 1.00 0.00 C ATOM 290 C CYS A 20 8.832 5.294 -0.654 1.00 0.00 C ATOM 291 O CYS A 20 8.534 6.385 -1.096 1.00 0.00 O ATOM 292 CB CYS A 20 6.939 4.043 -1.734 1.00 0.00 C ATOM 293 SG CYS A 20 8.018 4.014 -3.190 1.00 0.00 S ATOM 0 H CYS A 20 6.004 5.012 0.390 1.00 0.00 H new ATOM 0 HA CYS A 20 8.284 3.256 -0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.356 3.123 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.229 4.866 -1.814 1.00 0.00 H new ATOM 298 N ASN A 21 10.063 5.008 -0.327 1.00 0.00 N ATOM 299 CA ASN A 21 11.136 6.031 -0.489 1.00 0.00 C ATOM 300 C ASN A 21 11.917 5.752 -1.775 1.00 0.00 C ATOM 301 O ASN A 21 13.126 5.904 -1.755 1.00 0.00 O ATOM 302 CB ASN A 21 12.085 5.966 0.709 1.00 0.00 C ATOM 303 CG ASN A 21 11.990 7.267 1.509 1.00 0.00 C ATOM 304 OD1 ASN A 21 12.996 7.831 1.892 1.00 0.00 O ATOM 305 ND2 ASN A 21 10.816 7.772 1.778 1.00 0.00 N ATOM 0 H ASN A 21 10.372 4.110 0.045 1.00 0.00 H new ATOM 0 HA ASN A 21 10.688 7.023 -0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 21 11.829 5.117 1.343 1.00 0.00 H new ATOM 0 HB3 ASN A 21 13.108 5.811 0.367 1.00 0.00 H new ATOM 0 HD21 ASN A 21 10.744 8.640 2.309 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.971 7.299 1.457 1.00 0.00 H new ATOM 377 N HIS B 5 -8.868 -5.463 2.881 1.00 0.00 N ATOM 378 CA HIS B 5 -8.190 -4.489 3.778 1.00 0.00 C ATOM 379 C HIS B 5 -6.684 -4.765 3.819 1.00 0.00 C ATOM 380 O HIS B 5 -5.931 -4.040 4.436 1.00 0.00 O ATOM 381 CB HIS B 5 -8.784 -4.616 5.180 1.00 0.00 C ATOM 382 CG HIS B 5 -8.877 -6.068 5.555 1.00 0.00 C ATOM 383 ND1 HIS B 5 -7.759 -6.883 5.639 1.00 0.00 N ATOM 384 CD2 HIS B 5 -9.949 -6.869 5.867 1.00 0.00 C ATOM 385 CE1 HIS B 5 -8.178 -8.113 5.989 1.00 0.00 C ATOM 386 NE2 HIS B 5 -9.505 -8.159 6.140 1.00 0.00 N ATOM 0 HA HIS B 5 -8.343 -3.477 3.402 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.163 -4.083 5.899 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -9.772 -4.157 5.211 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -10.979 -6.546 5.896 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -7.522 -8.959 6.131 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -10.071 -8.967 6.400 1.00 0.00 H new ATOM 394 N LEU B 6 -6.234 -5.799 3.158 1.00 0.00 N ATOM 395 CA LEU B 6 -4.774 -6.106 3.153 1.00 0.00 C ATOM 396 C LEU B 6 -4.279 -6.338 4.582 1.00 0.00 C ATOM 397 O LEU B 6 -4.408 -5.489 5.441 1.00 0.00 O ATOM 398 CB LEU B 6 -4.012 -4.927 2.544 1.00 0.00 C ATOM 399 CG LEU B 6 -3.986 -5.062 1.021 1.00 0.00 C ATOM 400 CD1 LEU B 6 -5.300 -4.537 0.438 1.00 0.00 C ATOM 401 CD2 LEU B 6 -2.818 -4.250 0.460 1.00 0.00 C ATOM 0 H LEU B 6 -6.814 -6.444 2.622 1.00 0.00 H new ATOM 0 HA LEU B 6 -4.602 -7.007 2.564 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.488 -3.988 2.828 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.994 -4.899 2.934 1.00 0.00 H new ATOM 0 HG LEU B 6 -3.864 -6.111 0.751 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -5.281 -4.634 -0.648 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.133 -5.115 0.839 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -5.424 -3.488 0.707 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -2.797 -4.345 -0.626 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.941 -3.201 0.731 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -1.882 -4.624 0.875 1.00 0.00 H new ATOM 413 N CYS B 7 -3.701 -7.480 4.844 1.00 0.00 N ATOM 414 CA CYS B 7 -3.185 -7.754 6.215 1.00 0.00 C ATOM 415 C CYS B 7 -2.162 -8.889 6.160 1.00 0.00 C ATOM 416 O CYS B 7 -2.485 -10.040 6.374 1.00 0.00 O ATOM 417 CB CYS B 7 -4.343 -8.152 7.133 1.00 0.00 C ATOM 418 SG CYS B 7 -4.035 -7.500 8.793 1.00 0.00 S ATOM 0 H CYS B 7 -3.564 -8.233 4.169 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.709 -6.855 6.606 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -5.283 -7.760 6.744 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.440 -9.237 7.167 1.00 0.00 H new ATOM 423 N GLY B 8 -0.927 -8.575 5.878 1.00 0.00 N ATOM 424 CA GLY B 8 0.115 -9.640 5.815 1.00 0.00 C ATOM 425 C GLY B 8 0.916 -9.505 4.519 1.00 0.00 C ATOM 426 O GLY B 8 1.416 -8.447 4.191 1.00 0.00 O ATOM 0 H GLY B 8 -0.595 -7.629 5.689 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.781 -9.562 6.675 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -0.353 -10.623 5.863 1.00 0.00 H new ATOM 430 N SER B 9 1.046 -10.573 3.782 1.00 0.00 N ATOM 431 CA SER B 9 1.821 -10.515 2.510 1.00 0.00 C ATOM 432 C SER B 9 1.033 -9.731 1.459 1.00 0.00 C ATOM 433 O SER B 9 1.581 -9.270 0.477 1.00 0.00 O ATOM 434 CB SER B 9 2.075 -11.934 2.002 1.00 0.00 C ATOM 435 OG SER B 9 3.467 -12.215 2.069 1.00 0.00 O ATOM 0 H SER B 9 0.648 -11.485 4.006 1.00 0.00 H new ATOM 0 HA SER B 9 2.773 -10.017 2.692 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.518 -12.653 2.603 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.721 -12.034 0.976 1.00 0.00 H new ATOM 0 HG SER B 9 3.633 -13.125 1.745 1.00 0.00 H new ATOM 441 N GLU B 10 -0.247 -9.568 1.653 1.00 0.00 N ATOM 442 CA GLU B 10 -1.052 -8.802 0.651 1.00 0.00 C ATOM 443 C GLU B 10 -0.739 -7.313 0.793 1.00 0.00 C ATOM 444 O GLU B 10 -0.729 -6.579 -0.174 1.00 0.00 O ATOM 445 CB GLU B 10 -2.565 -9.028 0.843 1.00 0.00 C ATOM 446 CG GLU B 10 -2.839 -9.998 1.996 1.00 0.00 C ATOM 447 CD GLU B 10 -4.349 -10.201 2.145 1.00 0.00 C ATOM 448 OE1 GLU B 10 -4.889 -11.024 1.424 1.00 0.00 O ATOM 449 OE2 GLU B 10 -4.938 -9.531 2.977 1.00 0.00 O ATOM 0 H GLU B 10 -0.769 -9.927 2.453 1.00 0.00 H new ATOM 0 HA GLU B 10 -0.784 -9.156 -0.344 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -3.055 -8.075 1.042 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -2.996 -9.422 -0.077 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -2.350 -10.953 1.805 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -2.421 -9.605 2.923 1.00 0.00 H new ATOM 456 N LEU B 11 -0.472 -6.858 1.988 1.00 0.00 N ATOM 457 CA LEU B 11 -0.148 -5.415 2.169 1.00 0.00 C ATOM 458 C LEU B 11 1.187 -5.126 1.488 1.00 0.00 C ATOM 459 O LEU B 11 1.341 -4.146 0.787 1.00 0.00 O ATOM 460 CB LEU B 11 -0.053 -5.086 3.663 1.00 0.00 C ATOM 461 CG LEU B 11 0.478 -3.662 3.851 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.210 -2.708 2.870 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.197 -3.206 5.283 1.00 0.00 C ATOM 0 H LEU B 11 -0.464 -7.419 2.840 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.931 -4.800 1.726 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.034 -5.182 4.128 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.606 -5.798 4.160 1.00 0.00 H new ATOM 0 HG LEU B 11 1.551 -3.652 3.661 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.176 -1.699 3.013 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.011 -3.031 1.848 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.285 -2.714 3.050 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.573 -2.192 5.423 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.877 -3.223 5.466 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.695 -3.877 5.983 1.00 0.00 H new ATOM 475 N VAL B 12 2.152 -5.985 1.673 1.00 0.00 N ATOM 476 CA VAL B 12 3.470 -5.775 1.021 1.00 0.00 C ATOM 477 C VAL B 12 3.282 -5.861 -0.496 1.00 0.00 C ATOM 478 O VAL B 12 4.096 -5.389 -1.264 1.00 0.00 O ATOM 479 CB VAL B 12 4.465 -6.841 1.533 1.00 0.00 C ATOM 480 CG1 VAL B 12 4.975 -7.737 0.396 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.659 -6.130 2.165 1.00 0.00 C ATOM 0 H VAL B 12 2.082 -6.824 2.249 1.00 0.00 H new ATOM 0 HA VAL B 12 3.875 -4.793 1.265 1.00 0.00 H new ATOM 0 HB VAL B 12 3.947 -7.470 2.257 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.672 -8.473 0.797 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.133 -8.250 -0.068 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.483 -7.125 -0.349 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.371 -6.870 2.531 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.143 -5.499 1.420 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.317 -5.513 2.996 1.00 0.00 H new ATOM 491 N GLU B 13 2.207 -6.460 -0.925 1.00 0.00 N ATOM 492 CA GLU B 13 1.954 -6.578 -2.385 1.00 0.00 C ATOM 493 C GLU B 13 1.566 -5.206 -2.937 1.00 0.00 C ATOM 494 O GLU B 13 1.994 -4.809 -4.003 1.00 0.00 O ATOM 495 CB GLU B 13 0.807 -7.562 -2.618 1.00 0.00 C ATOM 496 CG GLU B 13 1.367 -8.934 -3.003 1.00 0.00 C ATOM 497 CD GLU B 13 2.428 -9.368 -1.989 1.00 0.00 C ATOM 498 OE1 GLU B 13 3.383 -8.635 -1.805 1.00 0.00 O ATOM 499 OE2 GLU B 13 2.266 -10.434 -1.416 1.00 0.00 O ATOM 0 H GLU B 13 1.492 -6.873 -0.326 1.00 0.00 H new ATOM 0 HA GLU B 13 2.851 -6.937 -2.890 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.201 -7.647 -1.716 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.153 -7.192 -3.408 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.562 -9.668 -3.037 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.802 -8.892 -4.002 1.00 0.00 H new ATOM 506 N ALA B 14 0.763 -4.475 -2.213 1.00 0.00 N ATOM 507 CA ALA B 14 0.351 -3.126 -2.685 1.00 0.00 C ATOM 508 C ALA B 14 1.579 -2.223 -2.756 1.00 0.00 C ATOM 509 O ALA B 14 1.831 -1.573 -3.752 1.00 0.00 O ATOM 510 CB ALA B 14 -0.650 -2.527 -1.696 1.00 0.00 C ATOM 0 H ALA B 14 0.374 -4.756 -1.313 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.108 -3.208 -3.670 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -0.954 -1.538 -2.040 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -1.526 -3.173 -1.629 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.185 -2.443 -0.714 1.00 0.00 H new ATOM 516 N LEU B 15 2.342 -2.181 -1.702 1.00 0.00 N ATOM 517 CA LEU B 15 3.558 -1.323 -1.692 1.00 0.00 C ATOM 518 C LEU B 15 4.558 -1.844 -2.723 1.00 0.00 C ATOM 519 O LEU B 15 5.337 -1.096 -3.279 1.00 0.00 O ATOM 520 CB LEU B 15 4.178 -1.349 -0.295 1.00 0.00 C ATOM 521 CG LEU B 15 3.254 -0.604 0.664 1.00 0.00 C ATOM 522 CD1 LEU B 15 3.230 -1.311 2.016 1.00 0.00 C ATOM 523 CD2 LEU B 15 3.754 0.829 0.845 1.00 0.00 C ATOM 0 H LEU B 15 2.176 -2.706 -0.843 1.00 0.00 H new ATOM 0 HA LEU B 15 3.291 -0.297 -1.947 1.00 0.00 H new ATOM 0 HB2 LEU B 15 4.318 -2.378 0.037 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.163 -0.882 -0.310 1.00 0.00 H new ATOM 0 HG LEU B 15 2.246 -0.589 0.250 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.569 -0.774 2.696 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.867 -2.331 1.887 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.237 -1.334 2.432 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.094 1.361 1.530 1.00 0.00 H new ATOM 0 HD22 LEU B 15 4.764 0.813 1.254 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.761 1.336 -0.120 1.00 0.00 H new ATOM 535 N GLU B 16 4.537 -3.120 -2.996 1.00 0.00 N ATOM 536 CA GLU B 16 5.480 -3.676 -4.005 1.00 0.00 C ATOM 537 C GLU B 16 5.161 -3.061 -5.370 1.00 0.00 C ATOM 538 O GLU B 16 5.981 -3.041 -6.265 1.00 0.00 O ATOM 539 CB GLU B 16 5.316 -5.195 -4.081 1.00 0.00 C ATOM 540 CG GLU B 16 6.432 -5.785 -4.945 1.00 0.00 C ATOM 541 CD GLU B 16 6.396 -7.313 -4.859 1.00 0.00 C ATOM 542 OE1 GLU B 16 5.480 -7.896 -5.416 1.00 0.00 O ATOM 543 OE2 GLU B 16 7.285 -7.874 -4.240 1.00 0.00 O ATOM 0 H GLU B 16 3.909 -3.799 -2.565 1.00 0.00 H new ATOM 0 HA GLU B 16 6.505 -3.441 -3.720 1.00 0.00 H new ATOM 0 HB2 GLU B 16 5.350 -5.626 -3.080 1.00 0.00 H new ATOM 0 HB3 GLU B 16 4.343 -5.446 -4.503 1.00 0.00 H new ATOM 0 HG2 GLU B 16 6.311 -5.466 -5.980 1.00 0.00 H new ATOM 0 HG3 GLU B 16 7.400 -5.415 -4.609 1.00 0.00 H new ATOM 550 N LEU B 17 3.967 -2.560 -5.528 1.00 0.00 N ATOM 551 CA LEU B 17 3.577 -1.941 -6.826 1.00 0.00 C ATOM 552 C LEU B 17 3.955 -0.459 -6.820 1.00 0.00 C ATOM 553 O LEU B 17 4.602 0.029 -7.726 1.00 0.00 O ATOM 554 CB LEU B 17 2.065 -2.071 -7.017 1.00 0.00 C ATOM 555 CG LEU B 17 1.711 -1.833 -8.486 1.00 0.00 C ATOM 556 CD1 LEU B 17 2.139 -3.043 -9.319 1.00 0.00 C ATOM 557 CD2 LEU B 17 0.201 -1.631 -8.619 1.00 0.00 C ATOM 0 H LEU B 17 3.242 -2.553 -4.811 1.00 0.00 H new ATOM 0 HA LEU B 17 4.097 -2.449 -7.639 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.733 -3.062 -6.709 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.545 -1.350 -6.386 1.00 0.00 H new ATOM 0 HG LEU B 17 2.231 -0.945 -8.845 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.886 -2.872 -10.365 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.215 -3.187 -9.225 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.621 -3.933 -8.961 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.053 -1.461 -9.665 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.318 -2.519 -8.259 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.104 -0.768 -8.027 1.00 0.00 H new ATOM 569 N VAL B 18 3.557 0.263 -5.808 1.00 0.00 N ATOM 570 CA VAL B 18 3.898 1.715 -5.759 1.00 0.00 C ATOM 571 C VAL B 18 5.402 1.877 -5.918 1.00 0.00 C ATOM 572 O VAL B 18 5.885 2.441 -6.881 1.00 0.00 O ATOM 573 CB VAL B 18 3.495 2.333 -4.416 1.00 0.00 C ATOM 574 CG1 VAL B 18 3.131 3.802 -4.620 1.00 0.00 C ATOM 575 CG2 VAL B 18 2.298 1.593 -3.833 1.00 0.00 C ATOM 0 H VAL B 18 3.014 -0.086 -5.018 1.00 0.00 H new ATOM 0 HA VAL B 18 3.358 2.218 -6.561 1.00 0.00 H new ATOM 0 HB VAL B 18 4.334 2.253 -3.725 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.844 4.242 -3.665 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.991 4.337 -5.022 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.298 3.877 -5.319 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.022 2.042 -2.879 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.457 1.661 -4.523 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.557 0.546 -3.679 1.00 0.00 H new ATOM 585 N CYS B 19 6.147 1.397 -4.966 1.00 0.00 N ATOM 586 CA CYS B 19 7.620 1.530 -5.040 1.00 0.00 C ATOM 587 C CYS B 19 8.149 0.716 -6.224 1.00 0.00 C ATOM 588 O CYS B 19 8.371 1.242 -7.296 1.00 0.00 O ATOM 589 CB CYS B 19 8.245 1.030 -3.737 1.00 0.00 C ATOM 590 SG CYS B 19 9.169 2.371 -2.940 1.00 0.00 S ATOM 0 H CYS B 19 5.795 0.917 -4.138 1.00 0.00 H new ATOM 0 HA CYS B 19 7.886 2.578 -5.182 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.467 0.665 -3.067 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.909 0.190 -3.941 1.00 0.00 H new ATOM 595 N GLY B 20 8.347 -0.561 -6.044 1.00 0.00 N ATOM 596 CA GLY B 20 8.855 -1.395 -7.170 1.00 0.00 C ATOM 597 C GLY B 20 10.199 -2.024 -6.796 1.00 0.00 C ATOM 598 O GLY B 20 10.328 -3.230 -6.713 1.00 0.00 O ATOM 0 H GLY B 20 8.180 -1.061 -5.171 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.133 -2.176 -7.408 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.968 -0.782 -8.064 1.00 0.00 H new ATOM 602 N GLU B 21 11.206 -1.220 -6.576 1.00 0.00 N ATOM 603 CA GLU B 21 12.539 -1.782 -6.218 1.00 0.00 C ATOM 604 C GLU B 21 13.116 -1.023 -5.022 1.00 0.00 C ATOM 605 O GLU B 21 13.779 -1.589 -4.176 1.00 0.00 O ATOM 606 CB GLU B 21 13.485 -1.646 -7.412 1.00 0.00 C ATOM 607 CG GLU B 21 13.495 -0.193 -7.892 1.00 0.00 C ATOM 608 CD GLU B 21 13.855 -0.146 -9.378 1.00 0.00 C ATOM 609 OE1 GLU B 21 13.106 -0.701 -10.166 1.00 0.00 O ATOM 610 OE2 GLU B 21 14.871 0.445 -9.704 1.00 0.00 O ATOM 0 H GLU B 21 11.162 -0.202 -6.629 1.00 0.00 H new ATOM 0 HA GLU B 21 12.428 -2.834 -5.957 1.00 0.00 H new ATOM 0 HB2 GLU B 21 14.492 -1.954 -7.129 1.00 0.00 H new ATOM 0 HB3 GLU B 21 13.166 -2.305 -8.220 1.00 0.00 H new ATOM 0 HG2 GLU B 21 12.517 0.261 -7.730 1.00 0.00 H new ATOM 0 HG3 GLU B 21 14.215 0.386 -7.314 1.00 0.00 H new ATOM 617 N ARG B 22 12.873 0.257 -4.942 1.00 0.00 N ATOM 618 CA ARG B 22 13.412 1.046 -3.800 1.00 0.00 C ATOM 619 C ARG B 22 12.865 0.477 -2.487 1.00 0.00 C ATOM 620 O ARG B 22 13.354 0.782 -1.416 1.00 0.00 O ATOM 621 CB ARG B 22 12.984 2.509 -3.940 1.00 0.00 C ATOM 622 CG ARG B 22 13.301 2.999 -5.355 1.00 0.00 C ATOM 623 CD ARG B 22 13.980 4.365 -5.282 1.00 0.00 C ATOM 624 NE ARG B 22 15.192 4.372 -6.161 1.00 0.00 N ATOM 625 CZ ARG B 22 16.081 3.412 -6.101 1.00 0.00 C ATOM 626 NH1 ARG B 22 16.039 2.518 -5.149 1.00 0.00 N ATOM 627 NH2 ARG B 22 17.056 3.382 -6.969 1.00 0.00 N ATOM 0 H ARG B 22 12.325 0.789 -5.618 1.00 0.00 H new ATOM 0 HA ARG B 22 14.500 0.987 -3.799 1.00 0.00 H new ATOM 0 HB2 ARG B 22 11.917 2.608 -3.740 1.00 0.00 H new ATOM 0 HB3 ARG B 22 13.505 3.123 -3.205 1.00 0.00 H new ATOM 0 HG2 ARG B 22 13.951 2.285 -5.861 1.00 0.00 H new ATOM 0 HG3 ARG B 22 12.385 3.068 -5.941 1.00 0.00 H new ATOM 0 HD2 ARG B 22 13.286 5.144 -5.597 1.00 0.00 H new ATOM 0 HD3 ARG B 22 14.263 4.587 -4.253 1.00 0.00 H new ATOM 0 HE ARG B 22 15.328 5.139 -6.819 1.00 0.00 H new ATOM 0 HH11 ARG B 22 15.307 2.562 -4.440 1.00 0.00 H new ATOM 0 HH12 ARG B 22 16.738 1.776 -5.115 1.00 0.00 H new ATOM 0 HH21 ARG B 22 17.122 4.103 -7.687 1.00 0.00 H new ATOM 0 HH22 ARG B 22 17.752 2.638 -6.929 1.00 0.00 H new ATOM 641 N GLY B 23 11.856 -0.347 -2.560 1.00 0.00 N ATOM 642 CA GLY B 23 11.280 -0.935 -1.318 1.00 0.00 C ATOM 643 C GLY B 23 10.628 0.168 -0.486 1.00 0.00 C ATOM 644 O GLY B 23 10.677 1.331 -0.834 1.00 0.00 O ATOM 0 H GLY B 23 11.405 -0.639 -3.427 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.543 -1.697 -1.572 1.00 0.00 H new ATOM 0 HA3 GLY B 23 12.062 -1.427 -0.740 1.00 0.00 H new ATOM 648 N PHE B 24 10.016 -0.187 0.608 1.00 0.00 N ATOM 649 CA PHE B 24 9.362 0.843 1.461 1.00 0.00 C ATOM 650 C PHE B 24 9.607 0.514 2.935 1.00 0.00 C ATOM 651 O PHE B 24 10.423 -0.324 3.266 1.00 0.00 O ATOM 652 CB PHE B 24 7.853 0.867 1.182 1.00 0.00 C ATOM 653 CG PHE B 24 7.395 -0.494 0.719 1.00 0.00 C ATOM 654 CD1 PHE B 24 7.464 -0.827 -0.639 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.903 -1.423 1.643 1.00 0.00 C ATOM 656 CE1 PHE B 24 7.040 -2.089 -1.073 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.479 -2.685 1.210 1.00 0.00 C ATOM 658 CZ PHE B 24 6.547 -3.018 -0.150 1.00 0.00 C ATOM 0 H PHE B 24 9.940 -1.145 0.949 1.00 0.00 H new ATOM 0 HA PHE B 24 9.783 1.822 1.232 1.00 0.00 H new ATOM 0 HB2 PHE B 24 7.312 1.155 2.083 1.00 0.00 H new ATOM 0 HB3 PHE B 24 7.627 1.615 0.422 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.844 -0.110 -1.352 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.850 -1.166 2.691 1.00 0.00 H new ATOM 0 HE1 PHE B 24 7.094 -2.345 -2.121 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.100 -3.402 1.923 1.00 0.00 H new ATOM 0 HZ PHE B 24 6.219 -3.991 -0.485 1.00 0.00 H new ATOM 668 N PHE B 25 8.912 1.168 3.824 1.00 0.00 N ATOM 669 CA PHE B 25 9.111 0.894 5.275 1.00 0.00 C ATOM 670 C PHE B 25 8.666 -0.536 5.596 1.00 0.00 C ATOM 671 O PHE B 25 9.313 -1.243 6.342 1.00 0.00 O ATOM 672 CB PHE B 25 8.284 1.883 6.097 1.00 0.00 C ATOM 673 CG PHE B 25 9.058 3.168 6.266 1.00 0.00 C ATOM 674 CD1 PHE B 25 9.359 3.957 5.151 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.474 3.569 7.541 1.00 0.00 C ATOM 676 CE1 PHE B 25 10.077 5.148 5.308 1.00 0.00 C ATOM 677 CE2 PHE B 25 10.192 4.760 7.699 1.00 0.00 C ATOM 678 CZ PHE B 25 10.493 5.550 6.584 1.00 0.00 C ATOM 0 H PHE B 25 8.215 1.881 3.608 1.00 0.00 H new ATOM 0 HA PHE B 25 10.166 1.007 5.523 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.334 2.081 5.600 1.00 0.00 H new ATOM 0 HB3 PHE B 25 8.050 1.456 7.072 1.00 0.00 H new ATOM 0 HD1 PHE B 25 9.037 3.647 4.168 1.00 0.00 H new ATOM 0 HD2 PHE B 25 9.241 2.960 8.402 1.00 0.00 H new ATOM 0 HE1 PHE B 25 10.310 5.756 4.447 1.00 0.00 H new ATOM 0 HE2 PHE B 25 10.514 5.070 8.682 1.00 0.00 H new ATOM 0 HZ PHE B 25 11.046 6.470 6.707 1.00 0.00 H new ATOM 688 N TYR B 26 7.566 -0.964 5.042 1.00 0.00 N ATOM 689 CA TYR B 26 7.085 -2.348 5.320 1.00 0.00 C ATOM 690 C TYR B 26 7.918 -3.352 4.523 1.00 0.00 C ATOM 691 O TYR B 26 7.800 -3.452 3.317 1.00 0.00 O ATOM 692 CB TYR B 26 5.615 -2.466 4.914 1.00 0.00 C ATOM 693 CG TYR B 26 5.052 -3.771 5.427 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.365 -4.212 6.718 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.214 -4.539 4.610 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.841 -5.422 7.193 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.691 -5.747 5.083 1.00 0.00 C ATOM 698 CZ TYR B 26 4.004 -6.189 6.375 1.00 0.00 C ATOM 699 OH TYR B 26 3.489 -7.382 6.840 1.00 0.00 O ATOM 0 H TYR B 26 6.980 -0.418 4.410 1.00 0.00 H new ATOM 0 HA TYR B 26 7.187 -2.560 6.384 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.047 -1.629 5.319 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.522 -2.419 3.829 1.00 0.00 H new ATOM 0 HD1 TYR B 26 6.011 -3.619 7.349 1.00 0.00 H new ATOM 0 HD2 TYR B 26 3.971 -4.199 3.614 1.00 0.00 H new ATOM 0 HE1 TYR B 26 5.083 -5.762 8.189 1.00 0.00 H new ATOM 0 HE2 TYR B 26 3.045 -6.339 4.452 1.00 0.00 H new ATOM 0 HH TYR B 26 2.927 -7.788 6.147 1.00 0.00 H new