USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 163 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 4 ASN : amide:sc= -0.0397 X(o=-0.099,f=-0.06) USER MOD Set 1.2: A 6 GLN : amide:sc= -0.0598 K(o=-0.099,f=-14!) USER MOD Single : A 1 SER N :NH3+ -131:sc= 0.888 (180deg=-0.303) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.422 USER MOD Single : A 22 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.014) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 76:sc= 0.24 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0264 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.181 0.154 -0.045 1.00 0.00 N ATOM 2 CA SER A 1 1.965 0.089 -1.273 1.00 0.00 C ATOM 3 C SER A 1 3.457 0.020 -0.963 1.00 0.00 C ATOM 4 O SER A 1 3.962 0.760 -0.120 1.00 0.00 O ATOM 5 CB SER A 1 1.671 1.304 -2.155 1.00 0.00 C ATOM 6 OG SER A 1 2.618 2.336 -1.934 1.00 0.00 O ATOM 0 H1 SER A 1 0.416 -0.549 -0.084 1.00 0.00 H new ATOM 0 H2 SER A 1 1.795 -0.047 0.770 1.00 0.00 H new ATOM 0 H3 SER A 1 0.772 1.105 0.056 1.00 0.00 H new ATOM 0 HA SER A 1 1.681 -0.817 -1.808 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.689 1.009 -3.204 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.668 1.675 -1.945 1.00 0.00 H new ATOM 0 HG SER A 1 2.409 3.100 -2.511 1.00 0.00 H new ATOM 12 N GLY A 2 4.158 -0.875 -1.652 1.00 0.00 N ATOM 13 CA GLY A 2 5.585 -1.026 -1.436 1.00 0.00 C ATOM 14 C GLY A 2 6.333 0.286 -1.567 1.00 0.00 C ATOM 15 O GLY A 2 5.738 1.274 -1.996 1.00 0.00 O ATOM 0 H GLY A 2 3.763 -1.498 -2.356 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.757 -1.441 -0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.984 -1.742 -2.154 1.00 0.00 H new ATOM 19 N PRO A 3 7.629 0.277 -1.192 1.00 0.00 N ATOM 20 CA PRO A 3 8.371 1.517 -1.032 1.00 0.00 C ATOM 21 C PRO A 3 8.732 2.119 -2.392 1.00 0.00 C ATOM 22 O PRO A 3 9.156 3.268 -2.505 1.00 0.00 O ATOM 23 CB PRO A 3 9.591 1.142 -0.206 1.00 0.00 C ATOM 24 CG PRO A 3 9.735 -0.366 -0.340 1.00 0.00 C ATOM 25 CD PRO A 3 8.347 -0.887 -0.681 1.00 0.00 C ATOM 0 HA PRO A 3 7.791 2.293 -0.532 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.482 1.654 -0.570 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.461 1.431 0.837 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.451 -0.622 -1.120 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.102 -0.808 0.587 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.394 -1.681 -1.426 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.853 -1.303 0.197 1.00 0.00 H new ATOM 33 N ASN A 4 8.553 1.309 -3.430 1.00 0.00 N ATOM 34 CA ASN A 4 8.852 1.735 -4.793 1.00 0.00 C ATOM 35 C ASN A 4 7.586 2.194 -5.509 1.00 0.00 C ATOM 36 O ASN A 4 7.628 2.592 -6.672 1.00 0.00 O ATOM 37 CB ASN A 4 9.508 0.594 -5.574 1.00 0.00 C ATOM 38 CG ASN A 4 10.795 0.118 -4.929 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.886 0.551 -5.302 1.00 0.00 O ATOM 40 ND2 ASN A 4 10.674 -0.779 -3.958 1.00 0.00 N ATOM 0 H ASN A 4 8.203 0.354 -3.354 1.00 0.00 H new ATOM 0 HA ASN A 4 9.544 2.576 -4.741 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.811 -0.241 -5.647 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.716 0.926 -6.591 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.505 -1.137 -3.488 1.00 0.00 H new ATOM 0 HD22 ASN A 4 9.750 -1.110 -3.682 1.00 0.00 H new ATOM 47 N GLY A 5 6.460 2.137 -4.804 1.00 0.00 N ATOM 48 CA GLY A 5 5.197 2.550 -5.389 1.00 0.00 C ATOM 49 C GLY A 5 4.496 1.420 -6.115 1.00 0.00 C ATOM 50 O GLY A 5 3.725 1.655 -7.044 1.00 0.00 O ATOM 0 H GLY A 5 6.400 1.812 -3.839 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.545 2.933 -4.604 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.374 3.370 -6.085 1.00 0.00 H new ATOM 54 N GLN A 6 4.766 0.189 -5.691 1.00 0.00 N ATOM 55 CA GLN A 6 4.157 -0.982 -6.310 1.00 0.00 C ATOM 56 C GLN A 6 2.659 -1.029 -6.029 1.00 0.00 C ATOM 57 O GLN A 6 2.227 -0.897 -4.883 1.00 0.00 O ATOM 58 CB GLN A 6 4.824 -2.260 -5.800 1.00 0.00 C ATOM 59 CG GLN A 6 6.323 -2.305 -6.048 1.00 0.00 C ATOM 60 CD GLN A 6 7.129 -1.928 -4.820 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.008 -0.819 -4.300 1.00 0.00 O ATOM 62 NE2 GLN A 6 7.960 -2.852 -4.350 1.00 0.00 N ATOM 0 H GLN A 6 5.402 -0.023 -4.922 1.00 0.00 H new ATOM 0 HA GLN A 6 4.304 -0.910 -7.388 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.638 -2.355 -4.730 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.359 -3.120 -6.282 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.604 -3.308 -6.369 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.573 -1.627 -6.864 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.029 -3.759 -4.812 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.529 -2.655 -3.527 1.00 0.00 H new ATOM 71 N CYS A 7 1.870 -1.218 -7.081 1.00 0.00 N ATOM 72 CA CYS A 7 0.419 -1.281 -6.949 1.00 0.00 C ATOM 73 C CYS A 7 -0.119 -2.604 -7.487 1.00 0.00 C ATOM 74 O CYS A 7 0.421 -3.164 -8.440 1.00 0.00 O ATOM 75 CB CYS A 7 -0.233 -0.113 -7.690 1.00 0.00 C ATOM 76 SG CYS A 7 0.428 0.168 -9.364 1.00 0.00 S ATOM 0 H CYS A 7 2.211 -1.330 -8.036 1.00 0.00 H new ATOM 0 HA CYS A 7 0.172 -1.213 -5.890 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.305 -0.295 -7.760 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.101 0.795 -7.102 1.00 0.00 H new ATOM 81 N GLY A 8 -1.187 -3.098 -6.869 1.00 0.00 N ATOM 82 CA GLY A 8 -1.781 -4.350 -7.299 1.00 0.00 C ATOM 83 C GLY A 8 -1.897 -5.355 -6.170 1.00 0.00 C ATOM 84 O GLY A 8 -1.890 -4.952 -5.008 1.00 0.00 O ATOM 0 H GLY A 8 -1.652 -2.653 -6.078 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.771 -4.156 -7.712 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.179 -4.777 -8.101 1.00 0.00 H new ATOM 88 N PRO A 9 -2.005 -6.652 -6.531 1.00 0.00 N ATOM 89 CA PRO A 9 -2.605 -7.629 -5.639 1.00 0.00 C ATOM 90 C PRO A 9 -1.651 -7.989 -4.498 1.00 0.00 C ATOM 91 O PRO A 9 -0.984 -9.022 -4.511 1.00 0.00 O ATOM 92 CB PRO A 9 -2.943 -8.816 -6.526 1.00 0.00 C ATOM 93 CG PRO A 9 -2.907 -8.302 -7.956 1.00 0.00 C ATOM 94 CD PRO A 9 -2.008 -7.077 -7.927 1.00 0.00 C ATOM 0 HA PRO A 9 -3.499 -7.252 -5.143 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.225 -9.624 -6.385 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.927 -9.217 -6.281 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.516 -9.059 -8.635 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.907 -8.046 -8.306 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.001 -7.316 -8.270 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.389 -6.291 -8.579 1.00 0.00 H new ATOM 102 N GLY A 10 -1.682 -7.162 -3.457 1.00 0.00 N ATOM 103 CA GLY A 10 -0.913 -7.446 -2.260 1.00 0.00 C ATOM 104 C GLY A 10 -0.181 -6.226 -1.738 1.00 0.00 C ATOM 105 O GLY A 10 0.354 -6.242 -0.629 1.00 0.00 O ATOM 0 H GLY A 10 -2.226 -6.300 -3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.579 -7.825 -1.485 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.192 -8.235 -2.474 1.00 0.00 H new ATOM 109 N TRP A 11 -0.155 -5.166 -2.538 1.00 0.00 N ATOM 110 CA TRP A 11 0.519 -3.932 -2.151 1.00 0.00 C ATOM 111 C TRP A 11 -0.481 -2.792 -1.995 1.00 0.00 C ATOM 112 O TRP A 11 -0.306 -1.911 -1.155 1.00 0.00 O ATOM 113 CB TRP A 11 1.580 -3.559 -3.187 1.00 0.00 C ATOM 114 CG TRP A 11 2.441 -4.715 -3.598 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.237 -5.554 -4.656 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.642 -5.159 -2.957 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.238 -6.493 -4.712 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.113 -6.273 -3.681 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.366 -4.725 -1.844 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.273 -6.955 -3.325 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.517 -5.403 -1.492 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.962 -6.508 -2.231 1.00 0.00 C ATOM 0 H TRP A 11 -0.593 -5.136 -3.459 1.00 0.00 H new ATOM 0 HA TRP A 11 1.004 -4.099 -1.189 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.088 -3.150 -4.069 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.213 -2.770 -2.781 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.410 -5.489 -5.347 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.317 -7.234 -5.408 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.032 -3.874 -1.269 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.617 -7.807 -3.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.084 -5.076 -0.633 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.866 -7.016 -1.931 1.00 0.00 H new ATOM 133 N GLY A 12 -1.530 -2.814 -2.812 1.00 0.00 N ATOM 134 CA GLY A 12 -2.542 -1.776 -2.748 1.00 0.00 C ATOM 135 C GLY A 12 -2.550 -0.897 -3.983 1.00 0.00 C ATOM 136 O GLY A 12 -1.933 -1.230 -4.994 1.00 0.00 O ATOM 0 H GLY A 12 -1.697 -3.532 -3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.523 -2.236 -2.627 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.369 -1.158 -1.867 1.00 0.00 H new ATOM 195 N LEU A 18 -1.402 10.033 -7.550 1.00 0.00 N ATOM 196 CA LEU A 18 -0.652 8.977 -8.223 1.00 0.00 C ATOM 197 C LEU A 18 -1.594 7.980 -8.888 1.00 0.00 C ATOM 198 O LEU A 18 -2.773 7.896 -8.542 1.00 0.00 O ATOM 199 CB LEU A 18 0.254 8.253 -7.225 1.00 0.00 C ATOM 200 CG LEU A 18 1.341 9.103 -6.566 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.023 8.327 -5.451 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.359 9.562 -7.599 1.00 0.00 C ATOM 0 HA LEU A 18 -0.036 9.438 -8.996 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.371 7.826 -6.441 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.734 7.420 -7.739 1.00 0.00 H new ATOM 0 HG LEU A 18 0.871 9.985 -6.132 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.793 8.948 -4.994 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.286 8.050 -4.697 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.479 7.426 -5.861 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.125 10.166 -7.112 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.823 8.692 -8.064 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.859 10.158 -8.363 1.00 0.00 H new ATOM 214 N CYS A 19 -1.066 7.222 -9.844 1.00 0.00 N ATOM 215 CA CYS A 19 -1.859 6.228 -10.558 1.00 0.00 C ATOM 216 C CYS A 19 -1.008 5.016 -10.925 1.00 0.00 C ATOM 217 O CYS A 19 0.202 5.130 -11.123 1.00 0.00 O ATOM 218 CB CYS A 19 -2.466 6.840 -11.822 1.00 0.00 C ATOM 219 SG CYS A 19 -3.742 8.100 -11.499 1.00 0.00 S ATOM 0 H CYS A 19 -0.092 7.277 -10.142 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.663 5.900 -9.899 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.669 7.289 -12.414 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.901 6.044 -12.425 1.00 0.00 H new ATOM 224 N CYS A 20 -1.649 3.855 -11.013 1.00 0.00 N ATOM 225 CA CYS A 20 -0.952 2.621 -11.355 1.00 0.00 C ATOM 226 C CYS A 20 -0.506 2.635 -12.815 1.00 0.00 C ATOM 227 O CYS A 20 -1.331 2.694 -13.726 1.00 0.00 O ATOM 228 CB CYS A 20 -1.856 1.413 -11.099 1.00 0.00 C ATOM 229 SG CYS A 20 -0.953 -0.126 -10.731 1.00 0.00 S ATOM 0 H CYS A 20 -2.650 3.743 -10.852 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.067 2.546 -10.723 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.521 1.640 -10.265 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.486 1.252 -11.974 1.00 0.00 H new ATOM 234 N SER A 21 0.805 2.580 -13.027 1.00 0.00 N ATOM 235 CA SER A 21 1.362 2.590 -14.375 1.00 0.00 C ATOM 236 C SER A 21 1.281 1.203 -15.006 1.00 0.00 C ATOM 237 O SER A 21 0.888 0.236 -14.355 1.00 0.00 O ATOM 238 CB SER A 21 2.816 3.064 -14.345 1.00 0.00 C ATOM 239 OG SER A 21 3.683 2.026 -13.924 1.00 0.00 O ATOM 0 H SER A 21 1.501 2.528 -12.283 1.00 0.00 H new ATOM 0 HA SER A 21 0.774 3.281 -14.980 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.110 3.408 -15.337 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.910 3.916 -13.672 1.00 0.00 H new ATOM 0 HG SER A 21 4.606 2.354 -13.915 1.00 0.00 H new ATOM 245 N GLN A 22 1.655 1.117 -16.279 1.00 0.00 N ATOM 246 CA GLN A 22 1.624 -0.151 -16.999 1.00 0.00 C ATOM 247 C GLN A 22 2.676 -1.112 -16.456 1.00 0.00 C ATOM 248 O GLN A 22 2.680 -2.297 -16.789 1.00 0.00 O ATOM 249 CB GLN A 22 1.853 0.082 -18.494 1.00 0.00 C ATOM 250 CG GLN A 22 3.101 0.894 -18.799 1.00 0.00 C ATOM 251 CD GLN A 22 2.795 2.177 -19.547 1.00 0.00 C ATOM 252 OE1 GLN A 22 3.255 3.254 -19.169 1.00 0.00 O ATOM 253 NE2 GLN A 22 2.014 2.067 -20.615 1.00 0.00 N ATOM 0 H GLN A 22 1.982 1.909 -16.832 1.00 0.00 H new ATOM 0 HA GLN A 22 0.641 -0.598 -16.854 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.925 -0.882 -18.997 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.986 0.594 -18.910 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.610 1.135 -17.866 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.788 0.289 -19.390 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.655 1.153 -20.892 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.773 2.896 -21.158 1.00 0.00 H new ATOM 262 N TYR A 23 3.567 -0.594 -15.617 1.00 0.00 N ATOM 263 CA TYR A 23 4.626 -1.405 -15.030 1.00 0.00 C ATOM 264 C TYR A 23 4.335 -1.700 -13.561 1.00 0.00 C ATOM 265 O TYR A 23 5.188 -2.212 -12.838 1.00 0.00 O ATOM 266 CB TYR A 23 5.974 -0.695 -15.161 1.00 0.00 C ATOM 267 CG TYR A 23 6.677 -0.968 -16.472 1.00 0.00 C ATOM 268 CD1 TYR A 23 5.984 -0.931 -17.675 1.00 0.00 C ATOM 269 CD2 TYR A 23 8.035 -1.261 -16.507 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.622 -1.180 -18.875 1.00 0.00 C ATOM 271 CE2 TYR A 23 8.681 -1.511 -17.702 1.00 0.00 C ATOM 272 CZ TYR A 23 7.970 -1.469 -18.883 1.00 0.00 C ATOM 273 OH TYR A 23 8.610 -1.717 -20.076 1.00 0.00 O ATOM 0 H TYR A 23 3.576 0.384 -15.329 1.00 0.00 H new ATOM 0 HA TYR A 23 4.667 -2.350 -15.571 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.821 0.379 -15.057 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.620 -1.006 -14.340 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.928 -0.704 -17.672 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.595 -1.294 -15.584 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.068 -1.148 -19.801 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.737 -1.738 -17.711 1.00 0.00 H new ATOM 0 HH TYR A 23 9.557 -1.903 -19.907 1.00 0.00 H new ATOM 283 N GLY A 24 3.121 -1.374 -13.128 1.00 0.00 N ATOM 284 CA GLY A 24 2.737 -1.611 -11.749 1.00 0.00 C ATOM 285 C GLY A 24 3.369 -0.619 -10.792 1.00 0.00 C ATOM 286 O GLY A 24 3.371 -0.831 -9.579 1.00 0.00 O ATOM 0 H GLY A 24 2.397 -0.950 -13.708 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.652 -1.554 -11.662 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.027 -2.622 -11.463 1.00 0.00 H new ATOM 290 N TYR A 25 3.907 0.466 -11.338 1.00 0.00 N ATOM 291 CA TYR A 25 4.548 1.493 -10.525 1.00 0.00 C ATOM 292 C TYR A 25 3.694 2.756 -10.470 1.00 0.00 C ATOM 293 O TYR A 25 3.233 3.254 -11.497 1.00 0.00 O ATOM 294 CB TYR A 25 5.933 1.824 -11.084 1.00 0.00 C ATOM 295 CG TYR A 25 6.865 0.635 -11.136 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.959 -0.246 -10.066 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.653 0.393 -12.255 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.810 -1.334 -10.108 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.505 -0.693 -12.306 1.00 0.00 C ATOM 300 CZ TYR A 25 8.580 -1.553 -11.231 1.00 0.00 C ATOM 301 OH TYR A 25 9.429 -2.635 -11.278 1.00 0.00 O ATOM 0 H TYR A 25 3.912 0.657 -12.340 1.00 0.00 H new ATOM 0 HA TYR A 25 4.655 1.105 -9.512 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.822 2.232 -12.089 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.386 2.604 -10.471 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.356 -0.078 -9.186 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.598 1.065 -13.099 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.872 -2.008 -9.267 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.110 -0.868 -13.184 1.00 0.00 H new ATOM 0 HH TYR A 25 9.898 -2.646 -12.138 1.00 0.00 H new ATOM 311 N CYS A 26 3.488 3.270 -9.262 1.00 0.00 N ATOM 312 CA CYS A 26 2.690 4.475 -9.069 1.00 0.00 C ATOM 313 C CYS A 26 3.398 5.695 -9.652 1.00 0.00 C ATOM 314 O CYS A 26 4.600 5.877 -9.463 1.00 0.00 O ATOM 315 CB CYS A 26 2.413 4.695 -7.580 1.00 0.00 C ATOM 316 SG CYS A 26 1.195 3.541 -6.872 1.00 0.00 S ATOM 0 H CYS A 26 3.863 2.871 -8.402 1.00 0.00 H new ATOM 0 HA CYS A 26 1.743 4.342 -9.592 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.349 4.601 -7.030 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.058 5.715 -7.434 1.00 0.00 H new ATOM 0 HG CYS A 26 1.753 2.381 -6.687 1.00 0.00 H new ATOM 321 N GLY A 27 2.643 6.528 -10.361 1.00 0.00 N ATOM 322 CA GLY A 27 3.214 7.719 -10.961 1.00 0.00 C ATOM 323 C GLY A 27 2.158 8.728 -11.366 1.00 0.00 C ATOM 324 O GLY A 27 0.968 8.415 -11.391 1.00 0.00 O ATOM 0 H GLY A 27 1.645 6.399 -10.531 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.903 8.183 -10.255 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.797 7.437 -11.837 1.00 0.00 H new ATOM 328 N SER A 28 2.593 9.944 -11.682 1.00 0.00 N ATOM 329 CA SER A 28 1.676 11.004 -12.082 1.00 0.00 C ATOM 330 C SER A 28 1.713 11.213 -13.593 1.00 0.00 C ATOM 331 O SER A 28 2.549 10.640 -14.290 1.00 0.00 O ATOM 332 CB SER A 28 2.028 12.309 -11.367 1.00 0.00 C ATOM 333 OG SER A 28 3.415 12.376 -11.081 1.00 0.00 O ATOM 0 H SER A 28 3.575 10.219 -11.669 1.00 0.00 H new ATOM 0 HA SER A 28 0.667 10.704 -11.799 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.740 13.157 -11.989 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.458 12.385 -10.441 1.00 0.00 H new ATOM 0 HG SER A 28 3.615 13.220 -10.625 1.00 0.00 H new ATOM 339 N GLY A 29 0.798 12.039 -14.093 1.00 0.00 N ATOM 340 CA GLY A 29 0.742 12.310 -15.517 1.00 0.00 C ATOM 341 C GLY A 29 -0.373 11.550 -16.209 1.00 0.00 C ATOM 342 O GLY A 29 -0.936 10.636 -15.609 1.00 0.00 O ATOM 0 H GLY A 29 0.095 12.525 -13.537 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.601 13.379 -15.675 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.696 12.044 -15.972 1.00 0.00 H new ATOM 346 N PRO A 30 -0.680 11.947 -17.473 1.00 0.00 N ATOM 347 CA PRO A 30 -1.734 11.290 -18.228 1.00 0.00 C ATOM 348 C PRO A 30 -1.275 9.920 -18.731 1.00 0.00 C ATOM 349 O PRO A 30 -2.074 9.054 -19.090 1.00 0.00 O ATOM 350 CB PRO A 30 -2.071 12.254 -19.353 1.00 0.00 C ATOM 351 CG PRO A 30 -0.884 13.198 -19.463 1.00 0.00 C ATOM 352 CD PRO A 30 -0.035 13.026 -18.214 1.00 0.00 C ATOM 0 HA PRO A 30 -2.617 11.080 -17.624 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.233 11.720 -20.289 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.987 12.803 -19.136 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.300 12.974 -20.356 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.224 14.230 -19.555 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.994 12.772 -18.467 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.002 13.944 -17.628 1.00 0.00 H new ATOM 360 N LYS A 31 0.041 9.741 -18.751 1.00 0.00 N ATOM 361 CA LYS A 31 0.637 8.489 -19.203 1.00 0.00 C ATOM 362 C LYS A 31 0.599 7.438 -18.098 1.00 0.00 C ATOM 363 O LYS A 31 0.929 6.274 -18.324 1.00 0.00 O ATOM 364 CB LYS A 31 2.081 8.721 -19.652 1.00 0.00 C ATOM 365 CG LYS A 31 2.209 9.691 -20.813 1.00 0.00 C ATOM 366 CD LYS A 31 2.916 10.970 -20.396 1.00 0.00 C ATOM 367 CE LYS A 31 4.362 10.705 -20.006 1.00 0.00 C ATOM 368 NZ LYS A 31 5.264 11.809 -20.437 1.00 0.00 N ATOM 0 H LYS A 31 0.716 10.448 -18.459 1.00 0.00 H new ATOM 0 HA LYS A 31 0.055 8.123 -20.048 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.658 9.099 -18.808 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.522 7.766 -19.937 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.761 9.217 -21.625 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.218 9.931 -21.199 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.885 11.688 -21.215 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.388 11.422 -19.556 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.430 10.582 -18.925 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.694 9.769 -20.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.240 11.591 -20.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.219 11.910 -21.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.963 12.698 -19.989 1.00 0.00 H new ATOM 382 N TYR A 32 0.195 7.856 -16.904 1.00 0.00 N ATOM 383 CA TYR A 32 0.115 6.951 -15.764 1.00 0.00 C ATOM 384 C TYR A 32 -1.319 6.842 -15.254 1.00 0.00 C ATOM 385 O TYR A 32 -1.737 5.794 -14.761 1.00 0.00 O ATOM 386 CB TYR A 32 1.033 7.432 -14.639 1.00 0.00 C ATOM 387 CG TYR A 32 2.504 7.255 -14.940 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.105 7.938 -15.991 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.293 6.404 -14.176 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.448 7.779 -16.271 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.637 6.241 -14.447 1.00 0.00 C ATOM 392 CZ TYR A 32 5.210 6.930 -15.496 1.00 0.00 C ATOM 393 OH TYR A 32 6.549 6.768 -15.770 1.00 0.00 O ATOM 0 H TYR A 32 -0.082 8.816 -16.700 1.00 0.00 H new ATOM 0 HA TYR A 32 0.440 5.964 -16.093 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.835 8.486 -14.445 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.790 6.889 -13.726 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.511 8.605 -16.599 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.847 5.861 -13.356 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.899 8.316 -17.092 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.236 5.578 -13.841 1.00 0.00 H new ATOM 0 HH TYR A 32 6.940 6.137 -15.130 1.00 0.00 H new ATOM 403 N CYS A 33 -2.068 7.932 -15.377 1.00 0.00 N ATOM 404 CA CYS A 33 -3.456 7.962 -14.930 1.00 0.00 C ATOM 405 C CYS A 33 -4.403 7.611 -16.074 1.00 0.00 C ATOM 406 O CYS A 33 -5.475 7.047 -15.855 1.00 0.00 O ATOM 407 CB CYS A 33 -3.803 9.343 -14.370 1.00 0.00 C ATOM 408 SG CYS A 33 -3.236 9.616 -12.661 1.00 0.00 S ATOM 0 H CYS A 33 -1.737 8.807 -15.783 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.575 7.218 -14.142 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.363 10.105 -15.013 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.884 9.478 -14.409 1.00 0.00 H new