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= -0.175 X(o=-0.39,f=-0.064) USER MOD Set 1.2: A 6 GLN : amide:sc= -0.217 K(o=-0.39,f=-15!) USER MOD Single : A 1 SER N :NH3+ -124:sc= 1.36 (180deg=-0.396) USER MOD Single : A 1 SER OG : rot 180:sc= 0.159 USER MOD Single : A 21 SER OG : rot 180:sc= 0.446 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.082) 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 75:sc= 0.223 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0297 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 0.741 0.427 -0.636 1.00 0.00 N ATOM 2 CA SER A 1 1.660 0.049 -1.704 1.00 0.00 C ATOM 3 C SER A 1 3.098 0.014 -1.196 1.00 0.00 C ATOM 4 O SER A 1 3.462 0.746 -0.277 1.00 0.00 O ATOM 5 CB SER A 1 1.544 1.027 -2.874 1.00 0.00 C ATOM 6 OG SER A 1 0.950 2.247 -2.463 1.00 0.00 O ATOM 0 H1 SER A 1 0.011 -0.306 -0.530 1.00 0.00 H new ATOM 0 H2 SER A 1 1.267 0.524 0.256 1.00 0.00 H new ATOM 0 H3 SER A 1 0.289 1.334 -0.872 1.00 0.00 H new ATOM 0 HA SER A 1 1.390 -0.950 -2.046 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.533 1.222 -3.288 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.948 0.579 -3.669 1.00 0.00 H new ATOM 0 HG SER A 1 0.889 2.855 -3.229 1.00 0.00 H new ATOM 12 N GLY A 2 3.912 -0.845 -1.803 1.00 0.00 N ATOM 13 CA GLY A 2 5.301 -0.962 -1.399 1.00 0.00 C ATOM 14 C GLY A 2 6.036 0.363 -1.462 1.00 0.00 C ATOM 15 O GLY A 2 5.453 1.351 -1.906 1.00 0.00 O ATOM 0 H GLY A 2 3.634 -1.461 -2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.349 -1.353 -0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.804 -1.684 -2.042 1.00 0.00 H new ATOM 19 N PRO A 3 7.309 0.364 -1.014 1.00 0.00 N ATOM 20 CA PRO A 3 8.023 1.609 -0.788 1.00 0.00 C ATOM 21 C PRO A 3 8.452 2.243 -2.114 1.00 0.00 C ATOM 22 O PRO A 3 8.865 3.400 -2.181 1.00 0.00 O ATOM 23 CB PRO A 3 9.198 1.235 0.099 1.00 0.00 C ATOM 24 CG PRO A 3 9.372 -0.268 -0.055 1.00 0.00 C ATOM 25 CD PRO A 3 8.014 -0.800 -0.484 1.00 0.00 C ATOM 0 HA PRO A 3 7.405 2.367 -0.307 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.101 1.766 -0.203 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.004 1.502 1.138 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.135 -0.499 -0.798 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.692 -0.723 0.883 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.115 -1.579 -1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.477 -1.239 0.357 1.00 0.00 H new ATOM 33 N ASN A 4 8.345 1.451 -3.176 1.00 0.00 N ATOM 34 CA ASN A 4 8.714 1.907 -4.510 1.00 0.00 C ATOM 35 C ASN A 4 7.481 2.333 -5.301 1.00 0.00 C ATOM 36 O ASN A 4 7.581 2.737 -6.459 1.00 0.00 O ATOM 37 CB ASN A 4 9.459 0.802 -5.262 1.00 0.00 C ATOM 38 CG ASN A 4 10.720 0.363 -4.543 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.812 0.856 -4.825 1.00 0.00 O ATOM 40 ND2 ASN A 4 10.574 -0.570 -3.609 1.00 0.00 N ATOM 0 H ASN A 4 8.006 0.490 -3.138 1.00 0.00 H new ATOM 0 HA ASN A 4 9.370 2.770 -4.402 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.799 -0.056 -5.389 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.717 1.156 -6.260 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.387 -0.906 -3.092 1.00 0.00 H new ATOM 0 HD22 ASN A 4 9.649 -0.951 -3.408 1.00 0.00 H new ATOM 47 N GLY A 5 6.316 2.240 -4.666 1.00 0.00 N ATOM 48 CA GLY A 5 5.080 2.619 -5.324 1.00 0.00 C ATOM 49 C GLY A 5 4.456 1.471 -6.092 1.00 0.00 C ATOM 50 O GLY A 5 3.769 1.685 -7.090 1.00 0.00 O ATOM 0 H GLY A 5 6.207 1.909 -3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.372 2.981 -4.579 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.274 3.446 -6.007 1.00 0.00 H new ATOM 54 N GLN A 6 4.697 0.249 -5.626 1.00 0.00 N ATOM 55 CA GLN A 6 4.155 -0.937 -6.278 1.00 0.00 C ATOM 56 C GLN A 6 2.650 -1.043 -6.052 1.00 0.00 C ATOM 57 O GLN A 6 2.173 -0.944 -4.921 1.00 0.00 O ATOM 58 CB GLN A 6 4.851 -2.195 -5.755 1.00 0.00 C ATOM 59 CG GLN A 6 6.360 -2.175 -5.936 1.00 0.00 C ATOM 60 CD GLN A 6 7.093 -1.755 -4.677 1.00 0.00 C ATOM 61 OE1 GLN A 6 6.882 -0.658 -4.159 1.00 0.00 O ATOM 62 NE2 GLN A 6 7.961 -2.627 -4.178 1.00 0.00 N ATOM 0 H GLN A 6 5.263 0.055 -4.800 1.00 0.00 H new ATOM 0 HA GLN A 6 4.338 -0.848 -7.349 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.622 -2.313 -4.696 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.443 -3.066 -6.268 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.699 -3.166 -6.236 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.616 -1.492 -6.746 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.105 -3.525 -4.640 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.484 -2.399 -3.333 1.00 0.00 H new ATOM 71 N CYS A 7 1.907 -1.244 -7.135 1.00 0.00 N ATOM 72 CA CYS A 7 0.456 -1.363 -7.056 1.00 0.00 C ATOM 73 C CYS A 7 -0.009 -2.714 -7.592 1.00 0.00 C ATOM 74 O CYS A 7 0.592 -3.270 -8.510 1.00 0.00 O ATOM 75 CB CYS A 7 -0.212 -0.232 -7.842 1.00 0.00 C ATOM 76 SG CYS A 7 0.474 0.020 -9.510 1.00 0.00 S ATOM 0 H CYS A 7 2.286 -1.328 -8.078 1.00 0.00 H new ATOM 0 HA CYS A 7 0.166 -1.289 -6.008 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.278 -0.443 -7.927 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.115 0.695 -7.277 1.00 0.00 H new ATOM 81 N GLY A 8 -1.085 -3.236 -7.011 1.00 0.00 N ATOM 82 CA GLY A 8 -1.613 -4.517 -7.442 1.00 0.00 C ATOM 83 C GLY A 8 -1.743 -5.505 -6.300 1.00 0.00 C ATOM 84 O GLY A 8 -1.810 -5.081 -5.147 1.00 0.00 O ATOM 0 H GLY A 8 -1.600 -2.794 -6.250 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.590 -4.368 -7.902 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.961 -4.936 -8.208 1.00 0.00 H new ATOM 88 N PRO A 9 -1.779 -6.812 -6.639 1.00 0.00 N ATOM 89 CA PRO A 9 -2.381 -7.797 -5.757 1.00 0.00 C ATOM 90 C PRO A 9 -1.470 -8.095 -4.564 1.00 0.00 C ATOM 91 O PRO A 9 -0.762 -9.100 -4.523 1.00 0.00 O ATOM 92 CB PRO A 9 -2.626 -9.013 -6.635 1.00 0.00 C ATOM 93 CG PRO A 9 -2.540 -8.525 -8.072 1.00 0.00 C ATOM 94 CD PRO A 9 -1.695 -7.262 -8.025 1.00 0.00 C ATOM 0 HA PRO A 9 -3.313 -7.449 -5.312 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.884 -9.788 -6.442 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.603 -9.450 -6.430 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.084 -9.278 -8.715 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.531 -8.319 -8.476 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.664 -7.464 -8.314 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.075 -6.505 -8.711 1.00 0.00 H new ATOM 102 N GLY A 10 -1.586 -7.250 -3.544 1.00 0.00 N ATOM 103 CA GLY A 10 -0.865 -7.479 -2.306 1.00 0.00 C ATOM 104 C GLY A 10 -0.216 -6.217 -1.771 1.00 0.00 C ATOM 105 O GLY A 10 0.262 -6.190 -0.637 1.00 0.00 O ATOM 0 H GLY A 10 -2.166 -6.411 -3.553 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.551 -7.876 -1.558 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.099 -8.237 -2.470 1.00 0.00 H new ATOM 109 N TRP A 11 -0.197 -5.171 -2.589 1.00 0.00 N ATOM 110 CA TRP A 11 0.401 -3.901 -2.192 1.00 0.00 C ATOM 111 C TRP A 11 -0.654 -2.803 -2.121 1.00 0.00 C ATOM 112 O TRP A 11 -0.570 -1.902 -1.287 1.00 0.00 O ATOM 113 CB TRP A 11 1.504 -3.504 -3.174 1.00 0.00 C ATOM 114 CG TRP A 11 2.442 -4.627 -3.500 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.329 -5.517 -4.530 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.634 -4.981 -2.790 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.379 -6.402 -4.503 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.194 -6.095 -3.446 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.284 -4.465 -1.666 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.371 -6.699 -3.013 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.452 -5.066 -1.237 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.987 -6.173 -1.910 1.00 0.00 C ATOM 0 H TRP A 11 -0.589 -5.177 -3.531 1.00 0.00 H new ATOM 0 HA TRP A 11 0.836 -4.026 -1.200 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.047 -3.143 -4.095 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.073 -2.675 -2.754 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.532 -5.524 -5.258 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.528 -7.165 -5.164 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.881 -3.611 -1.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.784 -7.553 -3.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.961 -4.676 -0.368 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.903 -6.619 -1.551 1.00 0.00 H new ATOM 133 N GLY A 12 -1.646 -2.883 -3.002 1.00 0.00 N ATOM 134 CA GLY A 12 -2.703 -1.888 -3.022 1.00 0.00 C ATOM 135 C GLY A 12 -2.646 -1.006 -4.253 1.00 0.00 C ATOM 136 O GLY A 12 -1.987 -1.342 -5.236 1.00 0.00 O ATOM 0 H GLY A 12 -1.737 -3.619 -3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.670 -2.389 -2.982 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.629 -1.266 -2.130 1.00 0.00 H new ATOM 195 N LEU A 18 -1.255 10.027 -7.544 1.00 0.00 N ATOM 196 CA LEU A 18 -0.528 8.932 -8.176 1.00 0.00 C ATOM 197 C LEU A 18 -1.490 7.934 -8.813 1.00 0.00 C ATOM 198 O LEU A 18 -2.655 7.844 -8.423 1.00 0.00 O ATOM 199 CB LEU A 18 0.357 8.222 -7.150 1.00 0.00 C ATOM 200 CG LEU A 18 1.358 9.103 -6.402 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.192 8.267 -5.443 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.253 9.844 -7.385 1.00 0.00 C ATOM 0 HA LEU A 18 0.101 9.352 -8.961 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.288 7.737 -6.417 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.909 7.433 -7.660 1.00 0.00 H new ATOM 0 HG LEU A 18 0.803 9.839 -5.820 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.899 8.911 -4.919 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.537 7.783 -4.719 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.738 7.508 -6.003 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.959 10.466 -6.836 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.800 9.124 -7.993 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.641 10.473 -8.031 1.00 0.00 H new ATOM 214 N CYS A 19 -0.996 7.186 -9.793 1.00 0.00 N ATOM 215 CA CYS A 19 -1.810 6.192 -10.482 1.00 0.00 C ATOM 216 C CYS A 19 -0.974 4.975 -10.866 1.00 0.00 C ATOM 217 O CYS A 19 0.233 5.080 -11.081 1.00 0.00 O ATOM 218 CB CYS A 19 -2.446 6.803 -11.733 1.00 0.00 C ATOM 219 SG CYS A 19 -3.758 8.017 -11.383 1.00 0.00 S ATOM 0 H CYS A 19 -0.035 7.249 -10.128 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.598 5.869 -9.802 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.668 7.285 -12.324 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.861 6.002 -12.345 1.00 0.00 H new ATOM 224 N CYS A 20 -1.626 3.819 -10.949 1.00 0.00 N ATOM 225 CA CYS A 20 -0.945 2.581 -11.306 1.00 0.00 C ATOM 226 C CYS A 20 -0.513 2.600 -12.770 1.00 0.00 C ATOM 227 O CYS A 20 -1.348 2.638 -13.673 1.00 0.00 O ATOM 228 CB CYS A 20 -1.857 1.380 -11.048 1.00 0.00 C ATOM 229 SG CYS A 20 -0.970 -0.200 -10.856 1.00 0.00 S ATOM 0 H CYS A 20 -2.625 3.715 -10.774 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.054 2.493 -10.684 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.441 1.568 -10.147 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.563 1.290 -11.873 1.00 0.00 H new ATOM 234 N SER A 21 0.797 2.573 -12.995 1.00 0.00 N ATOM 235 CA SER A 21 1.341 2.591 -14.348 1.00 0.00 C ATOM 236 C SER A 21 1.286 1.200 -14.973 1.00 0.00 C ATOM 237 O SER A 21 0.920 0.227 -14.315 1.00 0.00 O ATOM 238 CB SER A 21 2.783 3.100 -14.334 1.00 0.00 C ATOM 239 OG SER A 21 3.679 2.083 -13.919 1.00 0.00 O ATOM 0 H SER A 21 1.501 2.539 -12.258 1.00 0.00 H new ATOM 0 HA SER A 21 0.732 3.265 -14.950 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.059 3.448 -15.329 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.863 3.956 -13.664 1.00 0.00 H new ATOM 0 HG SER A 21 4.594 2.433 -13.920 1.00 0.00 H new ATOM 245 N GLN A 22 1.652 1.117 -16.248 1.00 0.00 N ATOM 246 CA GLN A 22 1.644 -0.153 -16.963 1.00 0.00 C ATOM 247 C GLN A 22 2.721 -1.089 -16.423 1.00 0.00 C ATOM 248 O GLN A 22 2.748 -2.275 -16.751 1.00 0.00 O ATOM 249 CB GLN A 22 1.857 0.078 -18.460 1.00 0.00 C ATOM 250 CG GLN A 22 1.457 -1.108 -19.323 1.00 0.00 C ATOM 251 CD GLN A 22 2.580 -1.578 -20.225 1.00 0.00 C ATOM 252 OE1 GLN A 22 3.226 -0.777 -20.901 1.00 0.00 O ATOM 253 NE2 GLN A 22 2.819 -2.884 -20.242 1.00 0.00 N ATOM 0 H GLN A 22 1.958 1.914 -16.807 1.00 0.00 H new ATOM 0 HA GLN A 22 0.671 -0.621 -16.810 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.283 0.951 -18.769 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.908 0.308 -18.638 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.144 -1.931 -18.680 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.596 -0.835 -19.933 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.259 -3.512 -19.666 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.562 -3.259 -20.831 1.00 0.00 H new ATOM 262 N TYR A 23 3.606 -0.547 -15.593 1.00 0.00 N ATOM 263 CA TYR A 23 4.686 -1.333 -15.010 1.00 0.00 C ATOM 264 C TYR A 23 4.419 -1.616 -13.535 1.00 0.00 C ATOM 265 O TYR A 23 5.294 -2.093 -12.813 1.00 0.00 O ATOM 266 CB TYR A 23 6.020 -0.600 -15.166 1.00 0.00 C ATOM 267 CG TYR A 23 6.536 -0.579 -16.587 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.815 -1.761 -17.263 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.746 0.622 -17.254 1.00 0.00 C ATOM 270 CE1 TYR A 23 7.288 -1.747 -18.561 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.217 0.645 -18.552 1.00 0.00 C ATOM 272 CZ TYR A 23 7.486 -0.541 -19.201 1.00 0.00 C ATOM 273 OH TYR A 23 7.957 -0.522 -20.494 1.00 0.00 O ATOM 0 H TYR A 23 3.596 0.433 -15.309 1.00 0.00 H new ATOM 0 HA TYR A 23 4.736 -2.284 -15.541 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.905 0.425 -14.815 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.763 -1.075 -14.525 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.659 -2.707 -16.765 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.537 1.553 -16.749 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.501 -2.674 -19.072 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.374 1.587 -19.056 1.00 0.00 H new ATOM 0 HH TYR A 23 8.040 0.406 -20.798 1.00 0.00 H new ATOM 283 N GLY A 24 3.200 -1.318 -13.093 1.00 0.00 N ATOM 284 CA GLY A 24 2.837 -1.547 -11.707 1.00 0.00 C ATOM 285 C GLY A 24 3.471 -0.540 -10.767 1.00 0.00 C ATOM 286 O GLY A 24 3.502 -0.747 -9.554 1.00 0.00 O ATOM 0 H GLY A 24 2.458 -0.922 -13.670 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.753 -1.501 -11.606 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.141 -2.552 -11.416 1.00 0.00 H new ATOM 290 N TYR A 25 3.978 0.552 -11.329 1.00 0.00 N ATOM 291 CA TYR A 25 4.618 1.593 -10.533 1.00 0.00 C ATOM 292 C TYR A 25 3.746 2.843 -10.470 1.00 0.00 C ATOM 293 O TYR A 25 3.260 3.328 -11.492 1.00 0.00 O ATOM 294 CB TYR A 25 5.988 1.942 -11.118 1.00 0.00 C ATOM 295 CG TYR A 25 6.945 0.772 -11.158 1.00 0.00 C ATOM 296 CD1 TYR A 25 7.146 -0.025 -10.038 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.647 0.463 -12.316 1.00 0.00 C ATOM 298 CE1 TYR A 25 8.020 -1.094 -10.070 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.522 -0.605 -12.358 1.00 0.00 C ATOM 300 CZ TYR A 25 8.706 -1.380 -11.232 1.00 0.00 C ATOM 301 OH TYR A 25 9.576 -2.445 -11.268 1.00 0.00 O ATOM 0 H TYR A 25 3.958 0.739 -12.331 1.00 0.00 H new ATOM 0 HA TYR A 25 4.749 1.212 -9.520 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.855 2.326 -12.129 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.432 2.744 -10.528 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.610 0.195 -9.127 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.506 1.068 -13.199 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.166 -1.703 -9.190 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.059 -0.832 -13.267 1.00 0.00 H new ATOM 0 HH TYR A 25 9.977 -2.510 -12.160 1.00 0.00 H new ATOM 311 N CYS A 26 3.553 3.361 -9.262 1.00 0.00 N ATOM 312 CA CYS A 26 2.740 4.555 -9.062 1.00 0.00 C ATOM 313 C CYS A 26 3.412 5.780 -9.678 1.00 0.00 C ATOM 314 O CYS A 26 4.610 5.997 -9.503 1.00 0.00 O ATOM 315 CB CYS A 26 2.498 4.789 -7.570 1.00 0.00 C ATOM 316 SG CYS A 26 1.282 3.654 -6.827 1.00 0.00 S ATOM 0 H CYS A 26 3.949 2.972 -8.406 1.00 0.00 H new ATOM 0 HA CYS A 26 1.782 4.399 -9.558 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.445 4.688 -7.039 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.158 5.814 -7.424 1.00 0.00 H new ATOM 0 HG CYS A 26 1.822 2.482 -6.669 1.00 0.00 H new ATOM 321 N GLY A 27 2.630 6.577 -10.400 1.00 0.00 N ATOM 322 CA GLY A 27 3.166 7.769 -11.030 1.00 0.00 C ATOM 323 C GLY A 27 2.084 8.764 -11.403 1.00 0.00 C ATOM 324 O GLY A 27 0.899 8.430 -11.408 1.00 0.00 O ATOM 0 H GLY A 27 1.635 6.418 -10.560 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.876 8.245 -10.354 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.719 7.486 -11.925 1.00 0.00 H new ATOM 328 N SER A 28 2.492 9.990 -11.715 1.00 0.00 N ATOM 329 CA SER A 28 1.548 11.038 -12.086 1.00 0.00 C ATOM 330 C SER A 28 1.535 11.247 -13.597 1.00 0.00 C ATOM 331 O SER A 28 2.374 10.708 -14.317 1.00 0.00 O ATOM 332 CB SER A 28 1.906 12.348 -11.382 1.00 0.00 C ATOM 333 OG SER A 28 3.299 12.433 -11.139 1.00 0.00 O ATOM 0 H SER A 28 3.469 10.282 -11.718 1.00 0.00 H new ATOM 0 HA SER A 28 0.553 10.725 -11.771 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.589 13.192 -11.994 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.364 12.417 -10.439 1.00 0.00 H new ATOM 0 HG SER A 28 3.502 13.280 -10.690 1.00 0.00 H new ATOM 339 N GLY A 29 0.575 12.035 -14.071 1.00 0.00 N ATOM 340 CA GLY A 29 0.469 12.302 -15.493 1.00 0.00 C ATOM 341 C GLY A 29 -0.643 11.508 -16.151 1.00 0.00 C ATOM 342 O GLY A 29 -1.152 10.571 -15.539 1.00 0.00 O ATOM 0 H GLY A 29 -0.131 12.493 -13.495 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.292 13.366 -15.647 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.417 12.063 -15.976 1.00 0.00 H new ATOM 346 N PRO A 30 -1.007 11.901 -17.401 1.00 0.00 N ATOM 347 CA PRO A 30 -2.063 11.213 -18.124 1.00 0.00 C ATOM 348 C PRO A 30 -1.575 9.862 -18.653 1.00 0.00 C ATOM 349 O PRO A 30 -2.355 8.965 -18.974 1.00 0.00 O ATOM 350 CB PRO A 30 -2.472 12.171 -19.230 1.00 0.00 C ATOM 351 CG PRO A 30 -1.324 13.156 -19.374 1.00 0.00 C ATOM 352 CD PRO A 30 -0.426 13.007 -18.157 1.00 0.00 C ATOM 0 HA PRO A 30 -2.916 10.970 -17.491 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.648 11.637 -20.164 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.399 12.686 -18.978 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.764 12.958 -20.288 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.703 14.176 -19.446 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.602 12.791 -18.448 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.405 13.923 -17.566 1.00 0.00 H new ATOM 360 N LYS A 31 -0.255 9.737 -18.737 1.00 0.00 N ATOM 361 CA LYS A 31 0.368 8.510 -19.222 1.00 0.00 C ATOM 362 C LYS A 31 0.401 7.448 -18.127 1.00 0.00 C ATOM 363 O LYS A 31 0.771 6.300 -18.374 1.00 0.00 O ATOM 364 CB LYS A 31 1.789 8.795 -19.714 1.00 0.00 C ATOM 365 CG LYS A 31 2.335 7.728 -20.647 1.00 0.00 C ATOM 366 CD LYS A 31 2.531 8.265 -22.054 1.00 0.00 C ATOM 367 CE LYS A 31 2.512 7.147 -23.085 1.00 0.00 C ATOM 368 NZ LYS A 31 3.853 6.935 -23.698 1.00 0.00 N ATOM 0 H LYS A 31 0.404 10.470 -18.476 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.228 8.133 -20.053 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.801 9.756 -20.228 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.451 8.886 -18.853 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.285 7.359 -20.262 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.650 6.880 -20.672 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.745 8.985 -22.282 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.480 8.799 -22.112 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.178 6.223 -22.613 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.789 7.385 -23.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.798 6.165 -24.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.161 7.809 -24.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.538 6.683 -22.957 1.00 0.00 H new ATOM 382 N TYR A 32 0.012 7.838 -16.919 1.00 0.00 N ATOM 383 CA TYR A 32 -0.001 6.920 -15.786 1.00 0.00 C ATOM 384 C TYR A 32 -1.412 6.764 -15.228 1.00 0.00 C ATOM 385 O TYR A 32 -1.780 5.702 -14.725 1.00 0.00 O ATOM 386 CB TYR A 32 0.942 7.416 -14.689 1.00 0.00 C ATOM 387 CG TYR A 32 2.406 7.243 -15.025 1.00 0.00 C ATOM 388 CD1 TYR A 32 2.970 7.893 -16.116 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.225 6.428 -14.253 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.307 7.737 -16.427 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.563 6.268 -14.556 1.00 0.00 C ATOM 392 CZ TYR A 32 5.099 6.924 -15.644 1.00 0.00 C ATOM 393 OH TYR A 32 6.432 6.766 -15.950 1.00 0.00 O ATOM 0 H TYR A 32 -0.299 8.784 -16.699 1.00 0.00 H new ATOM 0 HA TYR A 32 0.341 5.946 -16.136 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.743 8.471 -14.500 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.724 6.881 -13.765 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.353 8.531 -16.731 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.808 5.911 -13.401 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.730 8.249 -17.279 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.186 5.633 -13.944 1.00 0.00 H new ATOM 0 HH TYR A 32 6.848 6.162 -15.300 1.00 0.00 H new ATOM 403 N CYS A 33 -2.199 7.831 -15.321 1.00 0.00 N ATOM 404 CA CYS A 33 -3.570 7.816 -14.826 1.00 0.00 C ATOM 405 C CYS A 33 -4.541 7.400 -15.926 1.00 0.00 C ATOM 406 O CYS A 33 -5.492 6.658 -15.682 1.00 0.00 O ATOM 407 CB CYS A 33 -3.955 9.195 -14.285 1.00 0.00 C ATOM 408 SG CYS A 33 -3.356 9.525 -12.597 1.00 0.00 S ATOM 0 H CYS A 33 -1.910 8.717 -15.735 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.630 7.087 -14.018 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.561 9.959 -14.955 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.041 9.289 -14.299 1.00 0.00 H new