USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 12 SER OG : rot 172:sc= 0.0261 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0.0254 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 130:sc= 0.746 USER MOD Single : A 9 SER OG : rot 180:sc=0.000464 USER MOD Single : A 15 GLN : amide:sc= 0.495 X(o=0.5,f=0) USER MOD Single : A 18 ASN : amide:sc= 0.76 K(o=0.76,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.431 K(o=0.43,f=-0.84) USER MOD Single : B 1 PHE N :NH3+ -158:sc= 0.251 (180deg=0.0389) USER MOD Single : B 3 ASN : amide:sc= -0.0321 X(o=-0.032,f=-0.51) USER MOD Single : B 4 GLN : amide:sc= 0.591 K(o=0.59,f=0) USER MOD Single : B 5 HIS : no HD1:sc=-0.000586 K(o=-0.00059,f=-1.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0504 X(o=-0.05,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.18 X(o=-1.2,f=-0.9) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 45:sc= 0.091 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.933 2.278 -0.259 1.00 0.00 N ATOM 11 CA ILE A 2 -6.528 2.542 -0.647 1.00 0.00 C ATOM 12 C ILE A 2 -6.230 2.246 -2.126 1.00 0.00 C ATOM 13 O ILE A 2 -5.696 3.107 -2.822 1.00 0.00 O ATOM 14 CB ILE A 2 -5.574 1.804 0.329 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.113 2.243 0.086 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.716 0.268 0.297 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.106 1.536 0.997 1.00 0.00 C ATOM 0 HA ILE A 2 -6.351 3.614 -0.557 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.872 2.098 1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.851 2.047 -0.954 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.035 3.320 0.237 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.017 -0.177 1.005 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.734 -0.009 0.569 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.497 -0.097 -0.706 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.100 1.892 0.773 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.343 1.752 2.039 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.156 0.460 0.829 1.00 0.00 H new ATOM 29 N VAL A 3 -6.586 1.063 -2.632 1.00 0.00 N ATOM 30 CA VAL A 3 -6.137 0.591 -3.961 1.00 0.00 C ATOM 31 C VAL A 3 -6.736 1.412 -5.112 1.00 0.00 C ATOM 32 O VAL A 3 -6.069 1.621 -6.121 1.00 0.00 O ATOM 33 CB VAL A 3 -6.370 -0.929 -4.139 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.858 -1.312 -4.227 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.611 -1.489 -5.352 1.00 0.00 C ATOM 0 H VAL A 3 -7.190 0.403 -2.142 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.060 0.755 -4.004 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.971 -1.385 -3.233 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.949 -2.391 -4.351 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.367 -1.008 -3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.313 -0.809 -5.080 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.803 -2.558 -5.439 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.949 -0.985 -6.257 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.542 -1.322 -5.221 1.00 0.00 H new ATOM 45 N GLU A 4 -7.943 1.963 -4.938 1.00 0.00 N ATOM 46 CA GLU A 4 -8.564 2.880 -5.906 1.00 0.00 C ATOM 47 C GLU A 4 -7.815 4.222 -6.043 1.00 0.00 C ATOM 48 O GLU A 4 -8.022 4.945 -7.019 1.00 0.00 O ATOM 49 CB GLU A 4 -10.046 3.095 -5.554 1.00 0.00 C ATOM 50 CG GLU A 4 -10.255 3.958 -4.303 1.00 0.00 C ATOM 51 CD GLU A 4 -11.726 3.989 -3.871 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.574 4.543 -4.609 1.00 0.00 O ATOM 53 OE2 GLU A 4 -12.032 3.477 -2.770 1.00 0.00 O1- ATOM 0 H GLU A 4 -8.521 1.785 -4.117 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.496 2.406 -6.885 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.548 3.566 -6.399 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.520 2.125 -5.401 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.645 3.570 -3.488 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.913 4.974 -4.501 1.00 0.00 H new ATOM 60 N GLN A 5 -6.939 4.554 -5.086 1.00 0.00 N ATOM 61 CA GLN A 5 -6.055 5.719 -5.137 1.00 0.00 C ATOM 62 C GLN A 5 -4.663 5.293 -5.616 1.00 0.00 C ATOM 63 O GLN A 5 -4.188 5.822 -6.618 1.00 0.00 O ATOM 64 CB GLN A 5 -5.992 6.394 -3.754 1.00 0.00 C ATOM 65 CG GLN A 5 -7.356 6.950 -3.311 1.00 0.00 C ATOM 66 CD GLN A 5 -7.281 7.609 -1.933 1.00 0.00 C ATOM 67 OE1 GLN A 5 -6.904 8.766 -1.785 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.626 6.907 -0.873 1.00 0.00 N ATOM 0 H GLN A 5 -6.825 4.004 -4.235 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.450 6.446 -5.846 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.640 5.673 -3.016 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.264 7.204 -3.781 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.707 7.677 -4.043 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.088 6.142 -3.288 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.942 5.943 -0.980 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.577 7.327 0.055 1.00 0.00 H new ATOM 77 N CYS A 6 -4.010 4.323 -4.966 1.00 0.00 N ATOM 78 CA CYS A 6 -2.623 3.960 -5.299 1.00 0.00 C ATOM 79 C CYS A 6 -2.458 3.318 -6.686 1.00 0.00 C ATOM 80 O CYS A 6 -1.440 3.523 -7.342 1.00 0.00 O ATOM 81 CB CYS A 6 -2.041 3.044 -4.217 1.00 0.00 C ATOM 82 SG CYS A 6 -1.966 3.730 -2.542 1.00 0.00 S ATOM 0 H CYS A 6 -4.416 3.775 -4.208 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.068 4.897 -5.336 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.634 2.130 -4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.032 2.759 -4.516 1.00 0.00 H new ATOM 87 N CYS A 7 -3.465 2.596 -7.191 1.00 0.00 N ATOM 88 CA CYS A 7 -3.442 2.042 -8.555 1.00 0.00 C ATOM 89 C CYS A 7 -3.698 3.111 -9.645 1.00 0.00 C ATOM 90 O CYS A 7 -3.531 2.831 -10.837 1.00 0.00 O ATOM 91 CB CYS A 7 -4.454 0.887 -8.636 1.00 0.00 C ATOM 92 SG CYS A 7 -4.044 -0.451 -9.789 1.00 0.00 S ATOM 0 H CYS A 7 -4.315 2.379 -6.671 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.440 1.665 -8.758 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.567 0.459 -7.640 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.423 1.299 -8.918 1.00 0.00 H new ATOM 97 N THR A 8 -4.101 4.327 -9.239 1.00 0.00 N ATOM 98 CA THR A 8 -4.539 5.445 -10.099 1.00 0.00 C ATOM 99 C THR A 8 -3.576 6.634 -10.043 1.00 0.00 C ATOM 100 O THR A 8 -3.389 7.320 -11.045 1.00 0.00 O ATOM 101 CB THR A 8 -5.943 5.885 -9.653 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.790 4.754 -9.630 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.581 6.913 -10.589 1.00 0.00 C ATOM 0 H THR A 8 -4.132 4.572 -8.249 1.00 0.00 H new ATOM 0 HA THR A 8 -4.553 5.097 -11.132 1.00 0.00 H new ATOM 0 HB THR A 8 -5.829 6.344 -8.671 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.265 4.718 -8.773 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.570 7.180 -10.216 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.956 7.805 -10.630 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.673 6.488 -11.588 1.00 0.00 H new ATOM 111 N SER A 9 -2.955 6.878 -8.891 1.00 0.00 N ATOM 112 CA SER A 9 -2.042 7.995 -8.618 1.00 0.00 C ATOM 113 C SER A 9 -0.881 7.580 -7.686 1.00 0.00 C ATOM 114 O SER A 9 -0.860 6.469 -7.150 1.00 0.00 O ATOM 115 CB SER A 9 -2.836 9.156 -8.002 1.00 0.00 C ATOM 116 OG SER A 9 -2.103 10.373 -8.097 1.00 0.00 O ATOM 0 H SER A 9 -3.079 6.273 -8.079 1.00 0.00 H new ATOM 0 HA SER A 9 -1.595 8.310 -9.561 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.793 9.261 -8.514 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.056 8.939 -6.957 1.00 0.00 H new ATOM 0 HG SER A 9 -2.626 11.101 -7.701 1.00 0.00 H new ATOM 122 N ILE A 10 0.099 8.466 -7.472 1.00 0.00 N ATOM 123 CA ILE A 10 1.315 8.174 -6.690 1.00 0.00 C ATOM 124 C ILE A 10 0.989 7.911 -5.211 1.00 0.00 C ATOM 125 O ILE A 10 0.451 8.783 -4.518 1.00 0.00 O ATOM 126 CB ILE A 10 2.352 9.317 -6.826 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.811 9.563 -8.282 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.575 9.075 -5.916 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.621 8.420 -8.905 1.00 0.00 C ATOM 0 H ILE A 10 0.073 9.417 -7.839 1.00 0.00 H new ATOM 0 HA ILE A 10 1.752 7.264 -7.100 1.00 0.00 H new ATOM 0 HB ILE A 10 1.836 10.221 -6.501 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.931 9.744 -8.899 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.412 10.472 -8.310 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.284 9.894 -6.034 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.251 9.023 -4.877 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.055 8.137 -6.194 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.898 8.684 -9.926 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.523 8.251 -8.317 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.019 7.511 -8.916 1.00 0.00 H new ATOM 141 N CYS A 11 1.404 6.745 -4.709 1.00 0.00 N ATOM 142 CA CYS A 11 1.499 6.449 -3.276 1.00 0.00 C ATOM 143 C CYS A 11 2.961 6.385 -2.809 1.00 0.00 C ATOM 144 O CYS A 11 3.868 6.027 -3.564 1.00 0.00 O ATOM 145 CB CYS A 11 0.701 5.185 -2.938 1.00 0.00 C ATOM 146 SG CYS A 11 -1.073 5.538 -2.803 1.00 0.00 S ATOM 0 H CYS A 11 1.689 5.964 -5.299 1.00 0.00 H new ATOM 0 HA CYS A 11 1.047 7.269 -2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.866 4.432 -3.709 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.062 4.765 -1.999 1.00 0.00 H new ATOM 151 N SER A 12 3.173 6.754 -1.549 1.00 0.00 N ATOM 152 CA SER A 12 4.472 7.144 -0.981 1.00 0.00 C ATOM 153 C SER A 12 4.490 6.873 0.529 1.00 0.00 C ATOM 154 O SER A 12 3.424 6.813 1.142 1.00 0.00 O ATOM 155 CB SER A 12 4.697 8.655 -1.167 1.00 0.00 C ATOM 156 OG SER A 12 4.510 9.091 -2.505 1.00 0.00 O ATOM 0 H SER A 12 2.419 6.793 -0.864 1.00 0.00 H new ATOM 0 HA SER A 12 5.245 6.568 -1.490 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.013 9.200 -0.516 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.709 8.906 -0.849 1.00 0.00 H new ATOM 0 HG SER A 12 4.532 10.070 -2.536 1.00 0.00 H new ATOM 162 N LEU A 13 5.668 6.766 1.154 1.00 0.00 N ATOM 163 CA LEU A 13 5.823 6.384 2.571 1.00 0.00 C ATOM 164 C LEU A 13 4.917 7.141 3.556 1.00 0.00 C ATOM 165 O LEU A 13 4.277 6.527 4.405 1.00 0.00 O ATOM 166 CB LEU A 13 7.316 6.463 2.950 1.00 0.00 C ATOM 167 CG LEU A 13 7.989 7.856 2.859 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.086 8.540 4.232 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.404 7.732 2.276 1.00 0.00 C ATOM 0 H LEU A 13 6.557 6.944 0.686 1.00 0.00 H new ATOM 0 HA LEU A 13 5.472 5.356 2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.427 6.099 3.971 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.866 5.777 2.306 1.00 0.00 H new ATOM 0 HG LEU A 13 7.362 8.465 2.207 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.564 9.513 4.121 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.086 8.672 4.644 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.677 7.920 4.906 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.862 8.720 2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.007 7.089 2.917 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.349 7.299 1.277 1.00 0.00 H new ATOM 181 N TYR A 14 4.797 8.460 3.409 1.00 0.00 N ATOM 182 CA TYR A 14 4.000 9.315 4.300 1.00 0.00 C ATOM 183 C TYR A 14 2.480 9.164 4.108 1.00 0.00 C ATOM 184 O TYR A 14 1.708 9.452 5.024 1.00 0.00 O ATOM 185 CB TYR A 14 4.420 10.777 4.077 1.00 0.00 C ATOM 186 CG TYR A 14 4.501 11.197 2.620 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.334 11.561 1.923 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.735 11.155 1.943 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.390 11.858 0.549 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.803 11.464 0.572 1.00 0.00 C ATOM 191 CZ TYR A 14 4.631 11.826 -0.130 1.00 0.00 C ATOM 192 OH TYR A 14 4.695 12.112 -1.460 1.00 0.00 O ATOM 0 H TYR A 14 5.256 8.976 2.658 1.00 0.00 H new ATOM 0 HA TYR A 14 4.201 8.998 5.323 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.711 11.427 4.590 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.393 10.937 4.542 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.390 11.613 2.446 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.633 10.884 2.478 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.487 12.110 0.013 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.751 11.425 0.056 1.00 0.00 H new ATOM 0 HH TYR A 14 5.624 12.044 -1.765 1.00 0.00 H new ATOM 202 N GLN A 15 2.047 8.703 2.933 1.00 0.00 N ATOM 203 CA GLN A 15 0.660 8.332 2.643 1.00 0.00 C ATOM 204 C GLN A 15 0.401 6.902 3.136 1.00 0.00 C ATOM 205 O GLN A 15 -0.572 6.672 3.846 1.00 0.00 O ATOM 206 CB GLN A 15 0.418 8.447 1.125 1.00 0.00 C ATOM 207 CG GLN A 15 0.146 9.869 0.620 1.00 0.00 C ATOM 208 CD GLN A 15 -0.170 9.865 -0.881 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.320 9.929 -1.296 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.817 9.746 -1.750 1.00 0.00 N ATOM 0 H GLN A 15 2.668 8.574 2.135 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.028 9.001 3.159 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.289 8.052 0.602 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.428 7.814 0.858 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.690 10.301 1.171 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.014 10.500 0.811 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.781 9.691 -1.422 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.615 9.709 -2.749 1.00 0.00 H new ATOM 219 N LEU A 16 1.298 5.961 2.825 1.00 0.00 N ATOM 220 CA LEU A 16 1.221 4.545 3.193 1.00 0.00 C ATOM 221 C LEU A 16 1.196 4.311 4.710 1.00 0.00 C ATOM 222 O LEU A 16 0.543 3.378 5.178 1.00 0.00 O ATOM 223 CB LEU A 16 2.436 3.847 2.567 1.00 0.00 C ATOM 224 CG LEU A 16 2.367 3.663 1.039 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.740 3.202 0.543 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.321 2.626 0.625 1.00 0.00 C ATOM 0 H LEU A 16 2.136 6.176 2.285 1.00 0.00 H new ATOM 0 HA LEU A 16 0.282 4.137 2.820 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.330 4.422 2.808 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.552 2.867 3.031 1.00 0.00 H new ATOM 0 HG LEU A 16 2.080 4.618 0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.710 3.066 -0.538 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.489 3.954 0.794 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.001 2.257 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.311 2.533 -0.461 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.568 1.662 1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.337 2.943 0.971 1.00 0.00 H new ATOM 238 N GLU A 17 1.865 5.166 5.486 1.00 0.00 N ATOM 239 CA GLU A 17 1.882 5.088 6.949 1.00 0.00 C ATOM 240 C GLU A 17 0.478 5.206 7.573 1.00 0.00 C ATOM 241 O GLU A 17 0.215 4.637 8.632 1.00 0.00 O ATOM 242 CB GLU A 17 2.811 6.182 7.495 1.00 0.00 C ATOM 243 CG GLU A 17 3.187 5.936 8.959 1.00 0.00 C ATOM 244 CD GLU A 17 4.210 6.970 9.451 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.804 8.095 9.829 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.425 6.663 9.478 1.00 0.00 O1- ATOM 0 H GLU A 17 2.416 5.940 5.113 1.00 0.00 H new ATOM 0 HA GLU A 17 2.254 4.102 7.228 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.717 6.224 6.890 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.322 7.152 7.404 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.292 5.982 9.580 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.599 4.933 9.068 1.00 0.00 H new ATOM 253 N ASN A 18 -0.458 5.880 6.898 1.00 0.00 N ATOM 254 CA ASN A 18 -1.851 6.006 7.350 1.00 0.00 C ATOM 255 C ASN A 18 -2.613 4.665 7.400 1.00 0.00 C ATOM 256 O ASN A 18 -3.640 4.570 8.077 1.00 0.00 O ATOM 257 CB ASN A 18 -2.597 7.008 6.457 1.00 0.00 C ATOM 258 CG ASN A 18 -2.049 8.421 6.597 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.371 9.151 7.527 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.195 8.831 5.682 1.00 0.00 N ATOM 0 H ASN A 18 -0.271 6.358 6.016 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.813 6.368 8.377 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.521 6.692 5.417 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.656 7.004 6.715 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.793 9.766 5.742 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.936 8.213 4.913 1.00 0.00 H new ATOM 267 N TYR A 19 -2.117 3.627 6.717 1.00 0.00 N ATOM 268 CA TYR A 19 -2.689 2.272 6.705 1.00 0.00 C ATOM 269 C TYR A 19 -1.837 1.264 7.511 1.00 0.00 C ATOM 270 O TYR A 19 -2.085 0.056 7.478 1.00 0.00 O ATOM 271 CB TYR A 19 -2.903 1.825 5.249 1.00 0.00 C ATOM 272 CG TYR A 19 -3.423 2.913 4.324 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.797 3.209 4.235 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.502 3.651 3.560 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.240 4.246 3.387 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.929 4.687 2.713 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.306 4.990 2.625 1.00 0.00 C ATOM 278 OH TYR A 19 -4.730 5.991 1.805 1.00 0.00 O ATOM 0 H TYR A 19 -1.281 3.707 6.139 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.655 2.298 7.209 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.958 1.452 4.855 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.605 0.991 5.238 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.511 2.643 4.815 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.450 3.418 3.625 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.294 4.473 3.319 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.210 5.247 2.134 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.958 6.397 1.358 1.00 0.00 H new ATOM 288 N CYS A 20 -0.824 1.751 8.239 1.00 0.00 N ATOM 289 CA CYS A 20 0.029 0.952 9.125 1.00 0.00 C ATOM 290 C CYS A 20 -0.731 0.512 10.392 1.00 0.00 C ATOM 291 O CYS A 20 -1.440 1.316 11.004 1.00 0.00 O ATOM 292 CB CYS A 20 1.280 1.773 9.469 1.00 0.00 C ATOM 293 SG CYS A 20 2.517 0.993 10.540 1.00 0.00 S ATOM 0 H CYS A 20 -0.569 2.739 8.227 1.00 0.00 H new ATOM 0 HA CYS A 20 0.329 0.036 8.615 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.769 2.050 8.535 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.956 2.698 9.946 1.00 0.00 H new ATOM 298 N ASN A 21 -0.578 -0.749 10.815 1.00 0.00 N ATOM 299 CA ASN A 21 -1.192 -1.268 12.048 1.00 0.00 C ATOM 300 C ASN A 21 -0.672 -0.535 13.301 1.00 0.00 C ATOM 301 O ASN A 21 0.488 -0.694 13.710 1.00 0.00 O ATOM 302 CB ASN A 21 -0.955 -2.783 12.158 1.00 0.00 C ATOM 303 CG ASN A 21 -1.801 -3.633 11.248 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.771 -3.220 10.623 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.444 -4.893 11.209 1.00 0.00 N ATOM 0 H ASN A 21 -0.024 -1.442 10.312 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.265 -1.082 11.993 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.095 -2.986 11.946 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.138 -3.089 13.188 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.978 -5.557 10.648 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.632 -5.210 11.739 1.00 0.00 H new ATOM 313 N PHE B 1 11.257 -0.097 -2.175 1.00 0.00 N ATOM 314 CA PHE B 1 10.432 0.516 -3.216 1.00 0.00 C ATOM 315 C PHE B 1 10.674 2.037 -3.347 1.00 0.00 C ATOM 316 O PHE B 1 11.381 2.639 -2.536 1.00 0.00 O ATOM 317 CB PHE B 1 8.952 0.164 -2.976 1.00 0.00 C ATOM 318 CG PHE B 1 8.283 1.010 -1.913 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.520 0.745 -0.556 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.463 2.091 -2.284 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.930 1.550 0.433 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.880 2.904 -1.298 1.00 0.00 C ATOM 323 CZ PHE B 1 7.111 2.631 0.062 1.00 0.00 C ATOM 0 H1 PHE B 1 11.350 -1.116 -2.361 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.200 0.342 -2.176 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.809 0.046 -1.248 1.00 0.00 H new ATOM 0 HA PHE B 1 10.728 0.102 -4.180 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.406 0.277 -3.913 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.880 -0.885 -2.689 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.157 -0.079 -0.271 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.281 2.296 -3.329 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.105 1.339 1.477 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.255 3.737 -1.584 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.659 3.252 0.822 1.00 0.00 H new ATOM 333 N VAL B 2 10.062 2.655 -4.363 1.00 0.00 N ATOM 334 CA VAL B 2 10.042 4.115 -4.604 1.00 0.00 C ATOM 335 C VAL B 2 8.630 4.587 -4.980 1.00 0.00 C ATOM 336 O VAL B 2 7.831 3.801 -5.490 1.00 0.00 O ATOM 337 CB VAL B 2 11.053 4.554 -5.695 1.00 0.00 C ATOM 338 CG1 VAL B 2 12.505 4.315 -5.250 1.00 0.00 C ATOM 339 CG2 VAL B 2 10.814 3.882 -7.059 1.00 0.00 C ATOM 0 H VAL B 2 9.544 2.137 -5.073 1.00 0.00 H new ATOM 0 HA VAL B 2 10.344 4.587 -3.669 1.00 0.00 H new ATOM 0 HB VAL B 2 10.885 5.623 -5.825 1.00 0.00 H new ATOM 0 HG11 VAL B 2 13.185 4.634 -6.040 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.707 4.887 -4.344 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.654 3.254 -5.050 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.557 4.235 -7.774 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.899 2.801 -6.952 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.816 4.134 -7.419 1.00 0.00 H new ATOM 349 N ASN B 3 8.336 5.869 -4.740 1.00 0.00 N ATOM 350 CA ASN B 3 7.032 6.512 -4.975 1.00 0.00 C ATOM 351 C ASN B 3 6.535 6.304 -6.419 1.00 0.00 C ATOM 352 O ASN B 3 7.198 6.711 -7.376 1.00 0.00 O ATOM 353 CB ASN B 3 7.135 8.007 -4.621 1.00 0.00 C ATOM 354 CG ASN B 3 7.560 8.293 -3.177 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.532 7.443 -2.293 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.991 9.510 -2.899 1.00 0.00 N ATOM 0 H ASN B 3 9.027 6.517 -4.361 1.00 0.00 H new ATOM 0 HA ASN B 3 6.290 6.041 -4.330 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.849 8.478 -5.296 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.168 8.477 -4.801 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.298 9.739 -1.954 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.017 10.221 -3.630 1.00 0.00 H new ATOM 363 N GLN B 4 5.370 5.663 -6.573 1.00 0.00 N ATOM 364 CA GLN B 4 4.808 5.223 -7.858 1.00 0.00 C ATOM 365 C GLN B 4 3.329 4.826 -7.714 1.00 0.00 C ATOM 366 O GLN B 4 2.752 4.902 -6.629 1.00 0.00 O ATOM 367 CB GLN B 4 5.667 4.100 -8.484 1.00 0.00 C ATOM 368 CG GLN B 4 5.557 2.745 -7.769 1.00 0.00 C ATOM 369 CD GLN B 4 6.629 1.773 -8.260 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.411 0.934 -9.124 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.839 1.881 -7.749 1.00 0.00 N ATOM 0 H GLN B 4 4.772 5.428 -5.781 1.00 0.00 H new ATOM 0 HA GLN B 4 4.837 6.065 -8.550 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.373 3.972 -9.526 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.711 4.414 -8.483 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.658 2.889 -6.693 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.569 2.319 -7.942 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.028 2.578 -7.029 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.586 1.268 -8.074 1.00 0.00 H new ATOM 380 N HIS B 5 2.716 4.376 -8.810 1.00 0.00 N ATOM 381 CA HIS B 5 1.321 3.921 -8.880 1.00 0.00 C ATOM 382 C HIS B 5 1.145 2.477 -8.332 1.00 0.00 C ATOM 383 O HIS B 5 0.727 1.561 -9.049 1.00 0.00 O ATOM 384 CB HIS B 5 0.824 4.091 -10.326 1.00 0.00 C ATOM 385 CG HIS B 5 1.020 5.481 -10.877 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.184 6.574 -10.648 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.057 5.877 -11.669 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.741 7.603 -11.308 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.867 7.215 -11.932 1.00 0.00 N ATOM 0 H HIS B 5 3.193 4.315 -9.709 1.00 0.00 H new ATOM 0 HA HIS B 5 0.701 4.536 -8.228 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.346 3.380 -10.966 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.236 3.840 -10.368 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.870 5.260 -12.022 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.339 8.605 -11.334 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.473 7.807 -12.500 1.00 0.00 H new ATOM 397 N LEU B 6 1.551 2.264 -7.073 1.00 0.00 N ATOM 398 CA LEU B 6 1.600 0.966 -6.383 1.00 0.00 C ATOM 399 C LEU B 6 0.236 0.253 -6.385 1.00 0.00 C ATOM 400 O LEU B 6 -0.784 0.848 -6.044 1.00 0.00 O ATOM 401 CB LEU B 6 2.060 1.188 -4.930 1.00 0.00 C ATOM 402 CG LEU B 6 3.482 1.758 -4.754 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.629 2.236 -3.309 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.571 0.726 -5.075 1.00 0.00 C ATOM 0 H LEU B 6 1.870 3.029 -6.478 1.00 0.00 H new ATOM 0 HA LEU B 6 2.303 0.328 -6.919 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.356 1.864 -4.446 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.003 0.236 -4.402 1.00 0.00 H new ATOM 0 HG LEU B 6 3.613 2.582 -5.456 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.629 2.644 -3.161 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.888 3.008 -3.104 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.475 1.397 -2.631 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.553 1.178 -4.935 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.468 -0.131 -4.409 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.467 0.397 -6.109 1.00 0.00 H new ATOM 416 N CYS B 7 0.207 -1.038 -6.723 1.00 0.00 N ATOM 417 CA CYS B 7 -1.049 -1.784 -6.899 1.00 0.00 C ATOM 418 C CYS B 7 -0.860 -3.293 -6.688 1.00 0.00 C ATOM 419 O CYS B 7 0.109 -3.872 -7.184 1.00 0.00 O ATOM 420 CB CYS B 7 -1.609 -1.455 -8.290 1.00 0.00 C ATOM 421 SG CYS B 7 -3.339 -1.918 -8.556 1.00 0.00 S ATOM 0 H CYS B 7 1.046 -1.596 -6.882 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.767 -1.477 -6.138 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.506 -0.383 -8.461 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.996 -1.957 -9.039 1.00 0.00 H new ATOM 426 N GLY B 8 -1.754 -3.926 -5.919 1.00 0.00 N ATOM 427 CA GLY B 8 -1.672 -5.355 -5.581 1.00 0.00 C ATOM 428 C GLY B 8 -0.453 -5.675 -4.714 1.00 0.00 C ATOM 429 O GLY B 8 -0.257 -5.080 -3.652 1.00 0.00 O ATOM 0 H GLY B 8 -2.562 -3.458 -5.509 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.578 -5.655 -5.055 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.627 -5.942 -6.499 1.00 0.00 H new ATOM 433 N SER B 9 0.377 -6.609 -5.173 1.00 0.00 N ATOM 434 CA SER B 9 1.620 -7.028 -4.507 1.00 0.00 C ATOM 435 C SER B 9 2.586 -5.859 -4.247 1.00 0.00 C ATOM 436 O SER B 9 3.118 -5.749 -3.143 1.00 0.00 O ATOM 437 CB SER B 9 2.304 -8.125 -5.339 1.00 0.00 C ATOM 438 OG SER B 9 2.430 -7.755 -6.710 1.00 0.00 O ATOM 0 H SER B 9 0.203 -7.113 -6.043 1.00 0.00 H new ATOM 0 HA SER B 9 1.349 -7.421 -3.527 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.292 -8.330 -4.927 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.729 -9.048 -5.264 1.00 0.00 H new ATOM 0 HG SER B 9 2.871 -8.477 -7.205 1.00 0.00 H new ATOM 444 N HIS B 10 2.738 -4.922 -5.193 1.00 0.00 N ATOM 445 CA HIS B 10 3.510 -3.685 -5.006 1.00 0.00 C ATOM 446 C HIS B 10 3.014 -2.859 -3.809 1.00 0.00 C ATOM 447 O HIS B 10 3.813 -2.363 -3.015 1.00 0.00 O ATOM 448 CB HIS B 10 3.443 -2.841 -6.289 1.00 0.00 C ATOM 449 CG HIS B 10 4.477 -3.172 -7.330 1.00 0.00 C ATOM 450 ND1 HIS B 10 4.821 -2.326 -8.386 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.263 -4.286 -7.378 1.00 0.00 C ATOM 452 CE1 HIS B 10 5.810 -2.952 -9.042 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.095 -4.134 -8.464 1.00 0.00 N ATOM 0 H HIS B 10 2.323 -5.003 -6.121 1.00 0.00 H new ATOM 0 HA HIS B 10 4.541 -3.969 -4.795 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.454 -2.960 -6.732 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.546 -1.790 -6.019 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.237 -5.124 -6.697 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.310 -2.561 -9.916 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.802 -4.799 -8.776 1.00 0.00 H new ATOM 461 N LEU B 11 1.690 -2.738 -3.661 1.00 0.00 N ATOM 462 CA LEU B 11 1.064 -2.010 -2.557 1.00 0.00 C ATOM 463 C LEU B 11 1.297 -2.743 -1.225 1.00 0.00 C ATOM 464 O LEU B 11 1.695 -2.113 -0.250 1.00 0.00 O ATOM 465 CB LEU B 11 -0.433 -1.801 -2.881 1.00 0.00 C ATOM 466 CG LEU B 11 -0.980 -0.397 -2.554 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.497 -0.389 -2.797 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.689 0.052 -1.120 1.00 0.00 C ATOM 0 H LEU B 11 1.019 -3.147 -4.311 1.00 0.00 H new ATOM 0 HA LEU B 11 1.520 -1.027 -2.442 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.591 -1.998 -3.941 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.015 -2.539 -2.329 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.469 0.310 -3.208 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.897 0.599 -2.569 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.700 -0.631 -3.840 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.972 -1.130 -2.154 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.102 1.048 -0.960 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.146 -0.647 -0.420 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.389 0.076 -0.958 1.00 0.00 H new ATOM 480 N VAL B 12 1.139 -4.070 -1.202 1.00 0.00 N ATOM 481 CA VAL B 12 1.408 -4.910 -0.014 1.00 0.00 C ATOM 482 C VAL B 12 2.871 -4.819 0.437 1.00 0.00 C ATOM 483 O VAL B 12 3.119 -4.606 1.623 1.00 0.00 O ATOM 484 CB VAL B 12 1.036 -6.397 -0.271 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.515 -7.368 0.827 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.480 -6.572 -0.433 1.00 0.00 C ATOM 0 H VAL B 12 0.818 -4.603 -2.010 1.00 0.00 H new ATOM 0 HA VAL B 12 0.777 -4.520 0.784 1.00 0.00 H new ATOM 0 HB VAL B 12 1.559 -6.651 -1.193 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.215 -8.384 0.571 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.601 -7.320 0.907 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.068 -7.088 1.781 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.708 -7.623 -0.612 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.984 -6.241 0.475 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.827 -5.977 -1.278 1.00 0.00 H new ATOM 496 N GLU B 13 3.834 -4.978 -0.479 1.00 0.00 N ATOM 497 CA GLU B 13 5.258 -4.950 -0.122 1.00 0.00 C ATOM 498 C GLU B 13 5.712 -3.548 0.312 1.00 0.00 C ATOM 499 O GLU B 13 6.500 -3.429 1.247 1.00 0.00 O ATOM 500 CB GLU B 13 6.143 -5.552 -1.231 1.00 0.00 C ATOM 501 CG GLU B 13 6.363 -4.675 -2.468 1.00 0.00 C ATOM 502 CD GLU B 13 7.276 -5.384 -3.480 1.00 0.00 C ATOM 503 OE1 GLU B 13 6.771 -6.169 -4.318 1.00 0.00 O ATOM 504 OE2 GLU B 13 8.510 -5.163 -3.444 1.00 0.00 O1- ATOM 0 H GLU B 13 3.654 -5.127 -1.472 1.00 0.00 H new ATOM 0 HA GLU B 13 5.386 -5.594 0.748 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.116 -5.790 -0.802 1.00 0.00 H new ATOM 0 HB3 GLU B 13 5.697 -6.493 -1.553 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.404 -4.447 -2.933 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.808 -3.725 -2.172 1.00 0.00 H new ATOM 511 N ALA B 14 5.165 -2.483 -0.292 1.00 0.00 N ATOM 512 CA ALA B 14 5.401 -1.105 0.128 1.00 0.00 C ATOM 513 C ALA B 14 4.846 -0.835 1.532 1.00 0.00 C ATOM 514 O ALA B 14 5.582 -0.357 2.400 1.00 0.00 O ATOM 515 CB ALA B 14 4.765 -0.177 -0.908 1.00 0.00 C ATOM 0 H ALA B 14 4.540 -2.561 -1.094 1.00 0.00 H new ATOM 0 HA ALA B 14 6.474 -0.921 0.185 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.928 0.860 -0.616 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.219 -0.355 -1.883 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.694 -0.374 -0.964 1.00 0.00 H new ATOM 521 N LEU B 15 3.577 -1.189 1.784 1.00 0.00 N ATOM 522 CA LEU B 15 2.960 -1.065 3.106 1.00 0.00 C ATOM 523 C LEU B 15 3.774 -1.798 4.176 1.00 0.00 C ATOM 524 O LEU B 15 4.017 -1.240 5.244 1.00 0.00 O ATOM 525 CB LEU B 15 1.512 -1.585 3.085 1.00 0.00 C ATOM 526 CG LEU B 15 0.446 -0.646 2.503 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.880 -1.406 2.425 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.252 0.603 3.368 1.00 0.00 C ATOM 0 H LEU B 15 2.952 -1.569 1.074 1.00 0.00 H new ATOM 0 HA LEU B 15 2.946 -0.006 3.362 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.493 -2.514 2.515 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.225 -1.832 4.107 1.00 0.00 H new ATOM 0 HG LEU B 15 0.776 -0.322 1.516 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.650 -0.753 2.013 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.762 -2.278 1.782 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.174 -1.728 3.424 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.511 1.240 2.921 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.063 0.307 4.369 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.192 1.151 3.431 1.00 0.00 H new ATOM 540 N TYR B 16 4.261 -3.005 3.881 1.00 0.00 N ATOM 541 CA TYR B 16 5.146 -3.753 4.776 1.00 0.00 C ATOM 542 C TYR B 16 6.515 -3.068 4.981 1.00 0.00 C ATOM 543 O TYR B 16 6.980 -2.992 6.117 1.00 0.00 O ATOM 544 CB TYR B 16 5.301 -5.188 4.255 1.00 0.00 C ATOM 545 CG TYR B 16 6.407 -5.944 4.962 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.268 -6.304 6.317 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.628 -6.164 4.299 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.352 -6.871 7.014 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.720 -6.720 4.990 1.00 0.00 C ATOM 550 CZ TYR B 16 8.585 -7.078 6.352 1.00 0.00 C ATOM 551 OH TYR B 16 9.648 -7.607 7.022 1.00 0.00 O ATOM 0 H TYR B 16 4.051 -3.493 3.010 1.00 0.00 H new ATOM 0 HA TYR B 16 4.684 -3.776 5.763 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.360 -5.722 4.384 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.509 -5.163 3.185 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.327 -6.145 6.823 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.728 -5.905 3.255 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.242 -7.147 8.052 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.660 -6.873 4.481 1.00 0.00 H new ATOM 0 HH TYR B 16 10.413 -7.681 6.415 1.00 0.00 H new ATOM 561 N LEU B 17 7.151 -2.526 3.935 1.00 0.00 N ATOM 562 CA LEU B 17 8.434 -1.812 4.060 1.00 0.00 C ATOM 563 C LEU B 17 8.301 -0.501 4.854 1.00 0.00 C ATOM 564 O LEU B 17 9.204 -0.164 5.620 1.00 0.00 O ATOM 565 CB LEU B 17 9.052 -1.579 2.663 1.00 0.00 C ATOM 566 CG LEU B 17 10.247 -2.501 2.342 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.880 -3.991 2.365 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.823 -2.142 0.966 1.00 0.00 C ATOM 0 H LEU B 17 6.795 -2.568 2.980 1.00 0.00 H new ATOM 0 HA LEU B 17 9.112 -2.443 4.635 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.280 -1.725 1.907 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.377 -0.541 2.590 1.00 0.00 H new ATOM 0 HG LEU B 17 10.988 -2.339 3.125 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.762 -4.587 2.132 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.512 -4.260 3.355 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.104 -4.186 1.625 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.667 -2.795 0.743 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.054 -2.270 0.205 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.159 -1.105 0.971 1.00 0.00 H new ATOM 580 N VAL B 18 7.177 0.211 4.718 1.00 0.00 N ATOM 581 CA VAL B 18 6.862 1.416 5.515 1.00 0.00 C ATOM 582 C VAL B 18 6.566 1.054 6.974 1.00 0.00 C ATOM 583 O VAL B 18 7.180 1.597 7.891 1.00 0.00 O ATOM 584 CB VAL B 18 5.664 2.186 4.913 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.186 3.367 5.775 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.049 2.736 3.539 1.00 0.00 C ATOM 0 H VAL B 18 6.449 -0.030 4.046 1.00 0.00 H new ATOM 0 HA VAL B 18 7.741 2.060 5.487 1.00 0.00 H new ATOM 0 HB VAL B 18 4.847 1.467 4.854 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.344 3.857 5.286 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.875 3.001 6.753 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.000 4.081 5.897 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.204 3.279 3.115 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.899 3.411 3.642 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.318 1.911 2.879 1.00 0.00 H new ATOM 596 N CYS B 19 5.610 0.145 7.188 1.00 0.00 N ATOM 597 CA CYS B 19 5.075 -0.175 8.522 1.00 0.00 C ATOM 598 C CYS B 19 5.977 -1.091 9.376 1.00 0.00 C ATOM 599 O CYS B 19 5.926 -1.040 10.608 1.00 0.00 O ATOM 600 CB CYS B 19 3.693 -0.812 8.334 1.00 0.00 C ATOM 601 SG CYS B 19 2.695 -0.906 9.839 1.00 0.00 S ATOM 0 H CYS B 19 5.180 -0.395 6.437 1.00 0.00 H new ATOM 0 HA CYS B 19 5.020 0.758 9.082 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.144 -0.242 7.585 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.823 -1.819 7.937 1.00 0.00 H new ATOM 606 N GLY B 20 6.800 -1.932 8.742 1.00 0.00 N ATOM 607 CA GLY B 20 7.635 -2.950 9.390 1.00 0.00 C ATOM 608 C GLY B 20 6.846 -4.207 9.775 1.00 0.00 C ATOM 609 O GLY B 20 5.772 -4.480 9.238 1.00 0.00 O ATOM 0 H GLY B 20 6.907 -1.923 7.728 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.448 -3.228 8.719 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.091 -2.524 10.284 1.00 0.00 H new ATOM 613 N GLU B 21 7.378 -4.964 10.742 1.00 0.00 N ATOM 614 CA GLU B 21 6.808 -6.229 11.245 1.00 0.00 C ATOM 615 C GLU B 21 5.400 -6.108 11.873 1.00 0.00 C ATOM 616 O GLU B 21 4.736 -7.120 12.107 1.00 0.00 O ATOM 617 CB GLU B 21 7.797 -6.892 12.223 1.00 0.00 C ATOM 618 CG GLU B 21 8.010 -6.106 13.526 1.00 0.00 C ATOM 619 CD GLU B 21 9.026 -6.815 14.433 1.00 0.00 C ATOM 620 OE1 GLU B 21 10.244 -6.536 14.319 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 8.617 -7.654 15.272 1.00 0.00 O ATOM 0 H GLU B 21 8.245 -4.708 11.214 1.00 0.00 H new ATOM 0 HA GLU B 21 6.661 -6.861 10.369 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.435 -7.890 12.468 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.758 -7.015 11.724 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.362 -5.100 13.296 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.060 -5.999 14.051 1.00 0.00 H new ATOM 628 N ARG B 22 4.924 -4.876 12.107 1.00 0.00 N ATOM 629 CA ARG B 22 3.546 -4.555 12.510 1.00 0.00 C ATOM 630 C ARG B 22 2.489 -5.079 11.520 1.00 0.00 C ATOM 631 O ARG B 22 1.383 -5.434 11.939 1.00 0.00 O ATOM 632 CB ARG B 22 3.412 -3.026 12.601 1.00 0.00 C ATOM 633 CG ARG B 22 4.079 -2.415 13.838 1.00 0.00 C ATOM 634 CD ARG B 22 4.037 -0.884 13.749 1.00 0.00 C ATOM 635 NE ARG B 22 4.430 -0.262 15.026 1.00 0.00 N ATOM 636 CZ ARG B 22 3.619 0.114 16.009 1.00 0.00 C ATOM 637 NH1 ARG B 22 2.310 -0.011 15.933 1.00 0.00 N ATOM 638 NH2 ARG B 22 4.129 0.630 17.107 1.00 0.00 N1+ ATOM 0 H ARG B 22 5.509 -4.045 12.018 1.00 0.00 H new ATOM 0 HA ARG B 22 3.364 -5.042 13.468 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.848 -2.579 11.708 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.354 -2.764 12.604 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.568 -2.750 14.741 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.112 -2.756 13.911 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.704 -0.545 12.957 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.032 -0.561 13.479 1.00 0.00 H new ATOM 0 HE ARG B 22 5.427 -0.104 15.170 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.883 -0.409 15.096 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.723 0.290 16.711 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.139 0.738 17.198 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.514 0.921 17.867 1.00 0.00 H new ATOM 652 N GLY B 23 2.806 -5.107 10.218 1.00 0.00 N ATOM 653 CA GLY B 23 1.875 -5.476 9.143 1.00 0.00 C ATOM 654 C GLY B 23 0.811 -4.406 8.876 1.00 0.00 C ATOM 655 O GLY B 23 0.871 -3.294 9.394 1.00 0.00 O ATOM 0 H GLY B 23 3.737 -4.869 9.876 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.439 -5.655 8.228 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.382 -6.413 9.403 1.00 0.00 H new ATOM 659 N HIS B 24 -0.183 -4.746 8.061 1.00 0.00 N ATOM 660 CA HIS B 24 -1.247 -3.830 7.626 1.00 0.00 C ATOM 661 C HIS B 24 -2.578 -4.554 7.345 1.00 0.00 C ATOM 662 O HIS B 24 -2.605 -5.749 7.031 1.00 0.00 O ATOM 663 CB HIS B 24 -0.757 -3.030 6.409 1.00 0.00 C ATOM 664 CG HIS B 24 -0.206 -3.886 5.303 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.953 -4.481 4.286 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.119 -4.141 5.101 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.050 -5.070 3.484 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.199 -4.892 3.951 1.00 0.00 N ATOM 0 H HIS B 24 -0.279 -5.685 7.673 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.463 -3.141 8.443 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.584 -2.436 6.019 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.013 -2.330 6.732 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.942 -3.817 5.721 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.295 -5.614 2.584 1.00 0.00 H new ATOM 0 HE2 HIS B 24 2.055 -5.251 3.527 1.00 0.00 H new ATOM 676 N PHE B 25 -3.687 -3.819 7.463 1.00 0.00 N ATOM 677 CA PHE B 25 -5.052 -4.339 7.320 1.00 0.00 C ATOM 678 C PHE B 25 -5.529 -4.459 5.858 1.00 0.00 C ATOM 679 O PHE B 25 -6.579 -5.051 5.607 1.00 0.00 O ATOM 680 CB PHE B 25 -5.992 -3.461 8.163 1.00 0.00 C ATOM 681 CG PHE B 25 -5.958 -1.973 7.850 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.619 -1.471 6.711 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.274 -1.086 8.705 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.597 -0.093 6.430 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.267 0.293 8.431 1.00 0.00 C ATOM 686 CZ PHE B 25 -5.935 0.790 7.299 1.00 0.00 C ATOM 0 H PHE B 25 -3.661 -2.820 7.666 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.064 -5.366 7.686 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.013 -3.819 8.028 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.742 -3.599 9.215 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.144 -2.146 6.052 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.754 -1.466 9.572 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.089 0.286 5.546 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.747 0.971 9.092 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.939 1.851 7.097 1.00 0.00 H new ATOM 696 N TYR B 26 -4.785 -3.912 4.889 1.00 0.00 N ATOM 697 CA TYR B 26 -5.162 -3.914 3.467 1.00 0.00 C ATOM 698 C TYR B 26 -5.208 -5.319 2.832 1.00 0.00 C ATOM 699 O TYR B 26 -6.083 -5.556 1.996 1.00 0.00 O ATOM 700 CB TYR B 26 -4.189 -3.007 2.694 1.00 0.00 C ATOM 701 CG TYR B 26 -4.199 -3.202 1.183 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.387 -3.026 0.446 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.036 -3.649 0.527 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.416 -3.306 -0.935 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.047 -3.886 -0.858 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.239 -3.720 -1.596 1.00 0.00 C ATOM 707 OH TYR B 26 -4.258 -3.975 -2.933 1.00 0.00 O ATOM 0 H TYR B 26 -3.894 -3.450 5.071 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.182 -3.534 3.405 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.431 -1.967 2.914 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.179 -3.184 3.063 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.280 -2.675 0.942 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.130 -3.811 1.092 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.338 -3.204 -1.488 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.142 -4.196 -1.359 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.364 -4.248 -3.227 1.00 0.00 H new ATOM 717 N THR B 27 -4.270 -6.208 3.213 1.00 0.00 N ATOM 718 CA THR B 27 -3.929 -7.513 2.589 1.00 0.00 C ATOM 719 C THR B 27 -5.051 -8.090 1.695 1.00 0.00 C ATOM 720 O THR B 27 -6.029 -8.621 2.236 1.00 0.00 O ATOM 721 CB THR B 27 -3.482 -8.533 3.652 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.408 -8.578 4.717 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.110 -8.175 4.228 1.00 0.00 C ATOM 0 H THR B 27 -3.683 -6.024 4.027 1.00 0.00 H new ATOM 0 HA THR B 27 -3.092 -7.315 1.919 1.00 0.00 H new ATOM 0 HB THR B 27 -3.426 -9.503 3.158 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.319 -8.609 4.357 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.825 -8.915 4.975 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.371 -8.164 3.427 1.00 0.00 H new ATOM 0 HG23 THR B 27 -2.156 -7.190 4.692 1.00 0.00 H new ATOM 731 N PRO B 28 -4.955 -7.948 0.353 1.00 0.00 N ATOM 732 CA PRO B 28 -6.080 -8.123 -0.564 1.00 0.00 C ATOM 733 C PRO B 28 -6.436 -9.598 -0.782 1.00 0.00 C ATOM 734 O PRO B 28 -5.621 -10.496 -0.559 1.00 0.00 O ATOM 735 CB PRO B 28 -5.655 -7.454 -1.876 1.00 0.00 C ATOM 736 CG PRO B 28 -4.135 -7.598 -1.865 1.00 0.00 C ATOM 737 CD PRO B 28 -3.799 -7.460 -0.383 1.00 0.00 C ATOM 0 HA PRO B 28 -6.983 -7.673 -0.153 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.100 -7.946 -2.741 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.960 -6.408 -1.912 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.816 -8.560 -2.265 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.650 -6.827 -2.464 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.909 -8.037 -0.132 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.588 -6.421 -0.129 1.00 0.00 H new