USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 Single : A 6 TYR OH : rot -124:sc= -1.1 USER MOD Single : A 9 THR OG1 : rot -21:sc= 0.091 USER MOD Single : A 10 ASN : amide:sc=-0.00325 X(o=-0.0033,f=-0.0033) USER MOD Single : A 13 LYS NZ :NH3+ -139:sc= -5.44! (180deg=-6.52!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 101:sc= 0.0814 USER MOD Single : A 31 SER OG : rot -10:sc= 0.5 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -1.17 K(o=-1.2,f=-3.3!) USER MOD Single : A 37 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.0241) USER MOD Single : A 38 ASN :FLIP amide:sc= -3.24 F(o=-7.1!,f=-3.2) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.627 -5.837 -2.749 1.00 0.00 N ATOM 54 CA CYS A 5 10.477 -6.472 -3.487 1.00 0.00 C ATOM 55 C CYS A 5 10.928 -7.728 -4.231 1.00 0.00 C ATOM 56 O CYS A 5 12.060 -7.851 -4.656 1.00 0.00 O ATOM 57 CB CYS A 5 9.962 -5.421 -4.480 1.00 0.00 C ATOM 58 SG CYS A 5 8.342 -5.938 -5.112 1.00 0.00 S ATOM 0 HA CYS A 5 9.696 -6.779 -2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.882 -4.450 -3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.667 -5.306 -5.304 1.00 0.00 H new ATOM 63 N TYR A 6 10.025 -8.657 -4.391 1.00 0.00 N ATOM 64 CA TYR A 6 10.347 -9.925 -5.112 1.00 0.00 C ATOM 65 C TYR A 6 9.186 -10.256 -6.052 1.00 0.00 C ATOM 66 O TYR A 6 8.133 -9.645 -5.972 1.00 0.00 O ATOM 67 CB TYR A 6 10.563 -10.994 -4.018 1.00 0.00 C ATOM 68 CG TYR A 6 9.275 -11.378 -3.339 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.485 -12.393 -3.876 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.891 -10.741 -2.160 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.301 -12.774 -3.235 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.705 -11.115 -1.516 1.00 0.00 C ATOM 73 CZ TYR A 6 6.910 -12.131 -2.054 1.00 0.00 C ATOM 74 OH TYR A 6 5.742 -12.504 -1.421 1.00 0.00 O ATOM 0 H TYR A 6 9.066 -8.592 -4.049 1.00 0.00 H new ATOM 0 HA TYR A 6 11.242 -9.861 -5.730 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.016 -11.880 -4.462 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.265 -10.615 -3.275 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.787 -12.886 -4.788 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.508 -9.959 -1.743 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.690 -13.562 -3.650 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.405 -10.619 -0.605 1.00 0.00 H new ATOM 0 HH TYR A 6 5.161 -11.721 -1.318 1.00 0.00 H new ATOM 84 N GLU A 7 9.360 -11.177 -6.963 1.00 0.00 N ATOM 85 CA GLU A 7 8.246 -11.464 -7.912 1.00 0.00 C ATOM 86 C GLU A 7 7.830 -12.933 -7.852 1.00 0.00 C ATOM 87 O GLU A 7 8.626 -13.813 -7.591 1.00 0.00 O ATOM 88 CB GLU A 7 8.824 -11.118 -9.290 1.00 0.00 C ATOM 89 CG GLU A 7 9.720 -12.228 -9.817 1.00 0.00 C ATOM 90 CD GLU A 7 10.580 -11.691 -10.964 1.00 0.00 C ATOM 91 OE1 GLU A 7 11.031 -10.563 -10.862 1.00 0.00 O ATOM 92 OE2 GLU A 7 10.770 -12.417 -11.926 1.00 0.00 O ATOM 0 H GLU A 7 10.206 -11.732 -7.090 1.00 0.00 H new ATOM 0 HA GLU A 7 7.349 -10.891 -7.677 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.010 -10.943 -9.993 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.393 -10.191 -9.224 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.357 -12.606 -9.017 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.114 -13.065 -10.164 1.00 0.00 H new ATOM 99 N GLY A 8 6.575 -13.191 -8.107 1.00 0.00 N ATOM 100 CA GLY A 8 6.078 -14.594 -8.086 1.00 0.00 C ATOM 101 C GLY A 8 4.573 -14.652 -7.786 1.00 0.00 C ATOM 102 O GLY A 8 3.765 -14.119 -8.521 1.00 0.00 O ATOM 0 H GLY A 8 5.872 -12.487 -8.330 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.277 -15.066 -9.048 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.623 -15.163 -7.333 1.00 0.00 H new ATOM 106 N THR A 9 4.189 -15.336 -6.733 1.00 0.00 N ATOM 107 CA THR A 9 2.742 -15.477 -6.410 1.00 0.00 C ATOM 108 C THR A 9 2.527 -15.732 -4.898 1.00 0.00 C ATOM 109 O THR A 9 1.524 -16.296 -4.504 1.00 0.00 O ATOM 110 CB THR A 9 2.359 -16.732 -7.178 1.00 0.00 C ATOM 111 OG1 THR A 9 2.639 -16.546 -8.558 1.00 0.00 O ATOM 112 CG2 THR A 9 0.868 -17.057 -6.994 1.00 0.00 C ATOM 0 H THR A 9 4.822 -15.803 -6.084 1.00 0.00 H new ATOM 0 HA THR A 9 2.165 -14.587 -6.663 1.00 0.00 H new ATOM 0 HB THR A 9 2.943 -17.567 -6.790 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.694 -15.587 -8.754 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.620 -17.959 -7.554 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.658 -17.217 -5.936 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.266 -16.226 -7.361 1.00 0.00 H new ATOM 120 N ASN A 10 3.471 -15.386 -4.046 1.00 0.00 N ATOM 121 CA ASN A 10 3.300 -15.695 -2.581 1.00 0.00 C ATOM 122 C ASN A 10 2.314 -14.772 -1.873 1.00 0.00 C ATOM 123 O ASN A 10 1.872 -15.051 -0.775 1.00 0.00 O ATOM 124 CB ASN A 10 4.693 -15.557 -1.987 1.00 0.00 C ATOM 125 CG ASN A 10 4.710 -16.159 -0.573 1.00 0.00 C ATOM 126 OD1 ASN A 10 4.734 -17.365 -0.423 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.677 -15.378 0.482 1.00 0.00 N ATOM 0 H ASN A 10 4.339 -14.911 -4.295 1.00 0.00 H new ATOM 0 HA ASN A 10 2.877 -16.691 -2.451 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.421 -16.065 -2.619 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.982 -14.507 -1.950 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.672 -15.784 1.417 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.657 -14.365 0.366 1.00 0.00 H new ATOM 134 N CYS A 11 1.942 -13.709 -2.490 1.00 0.00 N ATOM 135 CA CYS A 11 0.948 -12.788 -1.859 1.00 0.00 C ATOM 136 C CYS A 11 -0.234 -12.627 -2.768 1.00 0.00 C ATOM 137 O CYS A 11 -0.945 -11.641 -2.727 1.00 0.00 O ATOM 138 CB CYS A 11 1.671 -11.459 -1.633 1.00 0.00 C ATOM 139 SG CYS A 11 2.734 -11.581 -0.169 1.00 0.00 S ATOM 0 H CYS A 11 2.276 -13.423 -3.410 1.00 0.00 H new ATOM 0 HA CYS A 11 0.572 -13.175 -0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.269 -11.206 -2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.945 -10.657 -1.501 1.00 0.00 H new ATOM 144 N GLY A 12 -0.457 -13.601 -3.584 1.00 0.00 N ATOM 145 CA GLY A 12 -1.608 -13.516 -4.494 1.00 0.00 C ATOM 146 C GLY A 12 -1.302 -12.525 -5.615 1.00 0.00 C ATOM 147 O GLY A 12 -2.189 -12.039 -6.288 1.00 0.00 O ATOM 0 H GLY A 12 0.106 -14.448 -3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.827 -14.498 -4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.495 -13.198 -3.946 1.00 0.00 H new ATOM 151 N LYS A 13 -0.048 -12.207 -5.806 1.00 0.00 N ATOM 152 CA LYS A 13 0.326 -11.235 -6.862 1.00 0.00 C ATOM 153 C LYS A 13 0.520 -11.930 -8.199 1.00 0.00 C ATOM 154 O LYS A 13 1.523 -11.790 -8.866 1.00 0.00 O ATOM 155 CB LYS A 13 1.604 -10.615 -6.357 1.00 0.00 C ATOM 156 CG LYS A 13 2.786 -11.572 -6.542 1.00 0.00 C ATOM 157 CD LYS A 13 3.932 -11.129 -5.651 1.00 0.00 C ATOM 158 CE LYS A 13 4.786 -12.334 -5.259 1.00 0.00 C ATOM 159 NZ LYS A 13 6.169 -11.955 -5.653 1.00 0.00 N ATOM 0 H LYS A 13 0.734 -12.584 -5.270 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.446 -10.486 -7.040 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.797 -9.685 -6.891 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.498 -10.361 -5.302 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.488 -12.590 -6.292 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.103 -11.580 -7.585 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.545 -10.393 -6.172 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.541 -10.643 -4.757 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.719 -12.537 -4.190 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.460 -13.237 -5.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.645 -12.775 -6.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.133 -11.178 -6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.698 -11.647 -4.812 1.00 0.00 H new ATOM 173 N VAL A 14 -0.464 -12.659 -8.590 1.00 0.00 N ATOM 174 CA VAL A 14 -0.406 -13.364 -9.905 1.00 0.00 C ATOM 175 C VAL A 14 -0.410 -12.315 -11.024 1.00 0.00 C ATOM 176 O VAL A 14 -1.418 -11.689 -11.289 1.00 0.00 O ATOM 177 CB VAL A 14 -1.676 -14.231 -9.949 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.947 -14.703 -11.385 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.508 -15.457 -9.039 1.00 0.00 C ATOM 0 H VAL A 14 -1.322 -12.807 -8.059 1.00 0.00 H new ATOM 0 HA VAL A 14 0.488 -13.975 -10.031 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.516 -13.630 -9.601 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.848 -15.316 -11.403 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.084 -13.837 -12.033 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.101 -15.292 -11.740 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.412 -16.065 -9.077 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.658 -16.049 -9.379 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.334 -15.128 -8.014 1.00 0.00 H new ATOM 189 N GLY A 15 0.707 -12.106 -11.677 1.00 0.00 N ATOM 190 CA GLY A 15 0.743 -11.078 -12.770 1.00 0.00 C ATOM 191 C GLY A 15 1.357 -9.769 -12.247 1.00 0.00 C ATOM 192 O GLY A 15 1.834 -8.958 -13.017 1.00 0.00 O ATOM 0 H GLY A 15 1.586 -12.594 -11.506 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.327 -11.451 -13.611 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.266 -10.893 -13.139 1.00 0.00 H new ATOM 196 N LYS A 16 1.365 -9.554 -10.951 1.00 0.00 N ATOM 197 CA LYS A 16 1.966 -8.298 -10.409 1.00 0.00 C ATOM 198 C LYS A 16 3.159 -8.661 -9.494 1.00 0.00 C ATOM 199 O LYS A 16 3.876 -9.599 -9.788 1.00 0.00 O ATOM 200 CB LYS A 16 0.847 -7.589 -9.655 1.00 0.00 C ATOM 201 CG LYS A 16 -0.378 -7.396 -10.564 1.00 0.00 C ATOM 202 CD LYS A 16 -1.506 -6.726 -9.768 1.00 0.00 C ATOM 203 CE LYS A 16 -2.156 -7.755 -8.840 1.00 0.00 C ATOM 204 NZ LYS A 16 -2.766 -6.952 -7.742 1.00 0.00 N ATOM 0 H LYS A 16 0.983 -10.191 -10.252 1.00 0.00 H new ATOM 0 HA LYS A 16 2.358 -7.642 -11.186 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.567 -8.171 -8.777 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.198 -6.621 -9.298 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.112 -6.783 -11.425 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.713 -8.359 -10.950 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.110 -5.894 -9.186 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.250 -6.313 -10.449 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.910 -8.341 -9.366 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.419 -8.458 -8.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.232 -7.588 -7.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.024 -6.410 -7.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.468 -6.296 -8.140 1.00 0.00 H new ATOM 218 N TYR A 17 3.411 -7.955 -8.399 1.00 0.00 N ATOM 219 CA TYR A 17 4.586 -8.337 -7.547 1.00 0.00 C ATOM 220 C TYR A 17 4.279 -8.073 -6.052 1.00 0.00 C ATOM 221 O TYR A 17 3.220 -7.562 -5.729 1.00 0.00 O ATOM 222 CB TYR A 17 5.740 -7.470 -8.033 1.00 0.00 C ATOM 223 CG TYR A 17 5.817 -7.500 -9.543 1.00 0.00 C ATOM 224 CD1 TYR A 17 5.062 -6.623 -10.334 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.657 -8.426 -10.143 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.162 -6.691 -11.732 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.761 -8.497 -11.527 1.00 0.00 C ATOM 228 CZ TYR A 17 6.014 -7.629 -12.329 1.00 0.00 C ATOM 229 OH TYR A 17 6.113 -7.697 -13.703 1.00 0.00 O ATOM 0 H TYR A 17 2.868 -7.156 -8.073 1.00 0.00 H new ATOM 0 HA TYR A 17 4.824 -9.397 -7.631 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.604 -6.445 -7.689 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.677 -7.827 -7.607 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.408 -5.900 -9.870 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.236 -9.099 -9.528 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.582 -6.020 -12.348 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.419 -9.222 -11.983 1.00 0.00 H new ATOM 0 HH TYR A 17 6.748 -8.401 -13.951 1.00 0.00 H new ATOM 239 N CYS A 18 5.172 -8.417 -5.126 1.00 0.00 N ATOM 240 CA CYS A 18 4.860 -8.180 -3.679 1.00 0.00 C ATOM 241 C CYS A 18 6.070 -7.606 -2.944 1.00 0.00 C ATOM 242 O CYS A 18 7.183 -7.657 -3.421 1.00 0.00 O ATOM 243 CB CYS A 18 4.516 -9.568 -3.118 1.00 0.00 C ATOM 244 SG CYS A 18 2.930 -10.109 -3.788 1.00 0.00 S ATOM 0 H CYS A 18 6.080 -8.841 -5.315 1.00 0.00 H new ATOM 0 HA CYS A 18 4.049 -7.463 -3.555 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.297 -10.282 -3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.470 -9.531 -2.030 1.00 0.00 H new ATOM 249 N CYS A 19 5.851 -7.060 -1.781 1.00 0.00 N ATOM 250 CA CYS A 19 6.967 -6.480 -0.997 1.00 0.00 C ATOM 251 C CYS A 19 6.905 -6.937 0.472 1.00 0.00 C ATOM 252 O CYS A 19 5.914 -6.726 1.161 1.00 0.00 O ATOM 253 CB CYS A 19 6.791 -4.966 -1.128 1.00 0.00 C ATOM 254 SG CYS A 19 5.044 -4.546 -0.970 1.00 0.00 S ATOM 0 H CYS A 19 4.935 -6.992 -1.338 1.00 0.00 H new ATOM 0 HA CYS A 19 7.942 -6.804 -1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.370 -4.454 -0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.171 -4.627 -2.092 1.00 0.00 H new ATOM 353 N CYS A 26 3.698 -8.897 3.234 1.00 0.00 N ATOM 354 CA CYS A 26 2.925 -9.460 2.075 1.00 0.00 C ATOM 355 C CYS A 26 2.024 -8.375 1.467 1.00 0.00 C ATOM 356 O CYS A 26 0.816 -8.496 1.452 1.00 0.00 O ATOM 357 CB CYS A 26 2.075 -10.595 2.672 1.00 0.00 C ATOM 358 SG CYS A 26 1.399 -11.646 1.353 1.00 0.00 S ATOM 0 HA CYS A 26 3.577 -9.818 1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.683 -11.196 3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.261 -10.175 3.264 1.00 0.00 H new ATOM 363 N VAL A 27 2.610 -7.315 0.960 1.00 0.00 N ATOM 364 CA VAL A 27 1.780 -6.229 0.350 1.00 0.00 C ATOM 365 C VAL A 27 2.092 -6.163 -1.139 1.00 0.00 C ATOM 366 O VAL A 27 3.208 -5.917 -1.532 1.00 0.00 O ATOM 367 CB VAL A 27 2.222 -4.944 1.044 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.401 -3.777 0.498 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.991 -5.072 2.551 1.00 0.00 C ATOM 0 H VAL A 27 3.617 -7.157 0.942 1.00 0.00 H new ATOM 0 HA VAL A 27 0.709 -6.392 0.468 1.00 0.00 H new ATOM 0 HB VAL A 27 3.281 -4.769 0.857 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.710 -2.854 0.988 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.563 -3.689 -0.576 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.343 -3.954 0.692 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.307 -4.154 3.047 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.932 -5.243 2.744 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.570 -5.911 2.938 1.00 0.00 H new ATOM 379 N CYS A 28 1.128 -6.431 -1.976 1.00 0.00 N ATOM 380 CA CYS A 28 1.420 -6.449 -3.437 1.00 0.00 C ATOM 381 C CYS A 28 0.666 -5.377 -4.216 1.00 0.00 C ATOM 382 O CYS A 28 -0.317 -4.820 -3.767 1.00 0.00 O ATOM 383 CB CYS A 28 0.959 -7.840 -3.874 1.00 0.00 C ATOM 384 SG CYS A 28 1.582 -9.073 -2.711 1.00 0.00 S ATOM 0 H CYS A 28 0.163 -6.636 -1.717 1.00 0.00 H new ATOM 0 HA CYS A 28 2.472 -6.243 -3.632 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.130 -7.879 -3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.322 -8.056 -4.879 1.00 0.00 H new ATOM 389 N TYR A 29 1.147 -5.099 -5.399 1.00 0.00 N ATOM 390 CA TYR A 29 0.517 -4.082 -6.269 1.00 0.00 C ATOM 391 C TYR A 29 0.726 -4.472 -7.724 1.00 0.00 C ATOM 392 O TYR A 29 1.406 -5.431 -8.011 1.00 0.00 O ATOM 393 CB TYR A 29 1.283 -2.811 -6.037 1.00 0.00 C ATOM 394 CG TYR A 29 1.124 -2.327 -4.640 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.903 -2.876 -3.636 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.235 -1.295 -4.367 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.794 -2.397 -2.334 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.114 -0.808 -3.070 1.00 0.00 C ATOM 399 CZ TYR A 29 0.896 -1.358 -2.044 1.00 0.00 C ATOM 400 OH TYR A 29 0.785 -0.878 -0.755 1.00 0.00 O ATOM 0 H TYR A 29 1.969 -5.549 -5.801 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.548 -3.985 -6.057 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.339 -2.978 -6.247 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.937 -2.045 -6.730 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.594 -3.674 -3.863 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.362 -0.871 -5.161 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.399 -2.824 -1.548 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.580 -0.009 -2.854 1.00 0.00 H new ATOM 0 HH TYR A 29 1.291 -0.043 -0.672 1.00 0.00 H new ATOM 410 N ASP A 30 0.178 -3.730 -8.647 1.00 0.00 N ATOM 411 CA ASP A 30 0.386 -4.071 -10.077 1.00 0.00 C ATOM 412 C ASP A 30 1.726 -3.543 -10.601 1.00 0.00 C ATOM 413 O ASP A 30 2.440 -4.238 -11.296 1.00 0.00 O ATOM 414 CB ASP A 30 -0.796 -3.458 -10.817 1.00 0.00 C ATOM 415 CG ASP A 30 -0.594 -1.951 -11.008 1.00 0.00 C ATOM 416 OD1 ASP A 30 0.034 -1.577 -11.984 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.069 -1.199 -10.173 1.00 0.00 O ATOM 0 H ASP A 30 -0.400 -2.908 -8.472 1.00 0.00 H new ATOM 0 HA ASP A 30 0.432 -5.150 -10.227 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.913 -3.940 -11.788 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.714 -3.639 -10.258 1.00 0.00 H new ATOM 422 N SER A 31 2.081 -2.334 -10.269 1.00 0.00 N ATOM 423 CA SER A 31 3.393 -1.793 -10.755 1.00 0.00 C ATOM 424 C SER A 31 4.502 -2.324 -9.848 1.00 0.00 C ATOM 425 O SER A 31 4.507 -2.019 -8.679 1.00 0.00 O ATOM 426 CB SER A 31 3.279 -0.279 -10.667 1.00 0.00 C ATOM 427 OG SER A 31 1.984 0.120 -11.099 1.00 0.00 O ATOM 0 H SER A 31 1.532 -1.699 -9.690 1.00 0.00 H new ATOM 0 HA SER A 31 3.627 -2.094 -11.776 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.451 0.051 -9.643 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.043 0.191 -11.286 1.00 0.00 H new ATOM 0 HG SER A 31 1.523 -0.646 -11.501 1.00 0.00 H new ATOM 433 N LYS A 32 5.442 -3.117 -10.334 1.00 0.00 N ATOM 434 CA LYS A 32 6.509 -3.611 -9.403 1.00 0.00 C ATOM 435 C LYS A 32 7.048 -2.375 -8.662 1.00 0.00 C ATOM 436 O LYS A 32 7.341 -2.406 -7.481 1.00 0.00 O ATOM 437 CB LYS A 32 7.578 -4.312 -10.289 1.00 0.00 C ATOM 438 CG LYS A 32 8.495 -3.296 -10.987 1.00 0.00 C ATOM 439 CD LYS A 32 9.764 -4.019 -11.483 1.00 0.00 C ATOM 440 CE LYS A 32 9.429 -4.799 -12.769 1.00 0.00 C ATOM 441 NZ LYS A 32 10.711 -5.443 -13.172 1.00 0.00 N ATOM 0 H LYS A 32 5.513 -3.432 -11.302 1.00 0.00 H new ATOM 0 HA LYS A 32 6.166 -4.328 -8.657 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.179 -4.981 -9.673 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.082 -4.929 -11.038 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.974 -2.833 -11.825 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.763 -2.496 -10.297 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.557 -3.297 -11.677 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.133 -4.699 -10.716 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.653 -5.543 -12.589 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.059 -4.134 -13.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.564 -5.994 -14.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.429 -4.710 -13.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.036 -6.075 -12.413 1.00 0.00 H new ATOM 455 N ALA A 33 7.111 -1.261 -9.351 1.00 0.00 N ATOM 456 CA ALA A 33 7.538 -0.010 -8.707 1.00 0.00 C ATOM 457 C ALA A 33 6.594 0.301 -7.552 1.00 0.00 C ATOM 458 O ALA A 33 7.034 0.614 -6.480 1.00 0.00 O ATOM 459 CB ALA A 33 7.414 1.061 -9.790 1.00 0.00 C ATOM 0 H ALA A 33 6.880 -1.179 -10.341 1.00 0.00 H new ATOM 0 HA ALA A 33 8.551 -0.065 -8.310 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.716 2.026 -9.384 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.058 0.804 -10.631 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.380 1.118 -10.129 1.00 0.00 H new ATOM 465 N ILE A 34 5.289 0.208 -7.747 1.00 0.00 N ATOM 466 CA ILE A 34 4.376 0.493 -6.626 1.00 0.00 C ATOM 467 C ILE A 34 4.693 -0.434 -5.469 1.00 0.00 C ATOM 468 O ILE A 34 4.474 -0.130 -4.318 1.00 0.00 O ATOM 469 CB ILE A 34 3.010 0.269 -7.201 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.623 1.491 -8.033 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.995 0.087 -6.077 1.00 0.00 C ATOM 472 CD1 ILE A 34 1.118 1.487 -8.227 1.00 0.00 C ATOM 0 H ILE A 34 4.841 -0.050 -8.626 1.00 0.00 H new ATOM 0 HA ILE A 34 4.463 1.502 -6.223 1.00 0.00 H new ATOM 0 HB ILE A 34 3.018 -0.626 -7.823 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.937 2.406 -7.531 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.129 1.467 -8.998 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.005 -0.075 -6.503 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.274 -0.774 -5.470 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.979 0.980 -5.453 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.825 2.354 -8.820 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.820 0.576 -8.746 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.626 1.529 -7.255 1.00 0.00 H new ATOM 484 N CYS A 35 5.245 -1.552 -5.781 1.00 0.00 N ATOM 485 CA CYS A 35 5.634 -2.506 -4.701 1.00 0.00 C ATOM 486 C CYS A 35 6.639 -1.774 -3.827 1.00 0.00 C ATOM 487 O CYS A 35 6.364 -1.453 -2.701 1.00 0.00 O ATOM 488 CB CYS A 35 6.293 -3.719 -5.377 1.00 0.00 C ATOM 489 SG CYS A 35 7.001 -4.803 -4.107 1.00 0.00 S ATOM 0 H CYS A 35 5.449 -1.859 -6.732 1.00 0.00 H new ATOM 0 HA CYS A 35 4.789 -2.844 -4.101 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.557 -4.265 -5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.072 -3.388 -6.064 1.00 0.00 H new ATOM 494 N ASN A 36 7.789 -1.460 -4.350 1.00 0.00 N ATOM 495 CA ASN A 36 8.778 -0.691 -3.523 1.00 0.00 C ATOM 496 C ASN A 36 8.146 0.616 -2.982 1.00 0.00 C ATOM 497 O ASN A 36 8.175 0.898 -1.800 1.00 0.00 O ATOM 498 CB ASN A 36 9.931 -0.362 -4.489 1.00 0.00 C ATOM 499 CG ASN A 36 10.698 -1.645 -4.819 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.886 -2.488 -3.965 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.155 -1.829 -6.028 1.00 0.00 N ATOM 0 H ASN A 36 8.091 -1.694 -5.296 1.00 0.00 H new ATOM 0 HA ASN A 36 9.111 -1.261 -2.656 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.539 0.086 -5.402 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.601 0.370 -4.038 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.669 -2.680 -6.255 1.00 0.00 H new ATOM 0 HD22 ASN A 36 10.998 -1.122 -6.746 1.00 0.00 H new ATOM 508 N LYS A 37 7.619 1.418 -3.863 1.00 0.00 N ATOM 509 CA LYS A 37 7.014 2.741 -3.498 1.00 0.00 C ATOM 510 C LYS A 37 5.787 2.669 -2.565 1.00 0.00 C ATOM 511 O LYS A 37 5.874 2.946 -1.386 1.00 0.00 O ATOM 512 CB LYS A 37 6.600 3.335 -4.842 1.00 0.00 C ATOM 513 CG LYS A 37 6.283 4.830 -4.692 1.00 0.00 C ATOM 514 CD LYS A 37 4.909 5.014 -4.037 1.00 0.00 C ATOM 515 CE LYS A 37 4.299 6.351 -4.474 1.00 0.00 C ATOM 516 NZ LYS A 37 5.046 7.385 -3.704 1.00 0.00 N ATOM 0 H LYS A 37 7.579 1.207 -4.860 1.00 0.00 H new ATOM 0 HA LYS A 37 7.737 3.329 -2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.400 3.198 -5.569 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.726 2.808 -5.226 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.050 5.314 -4.088 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.296 5.312 -5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.249 4.194 -4.319 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.007 4.986 -2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.409 6.503 -5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.232 6.389 -4.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.372 8.009 -3.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.659 6.921 -3.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.630 7.948 -4.355 1.00 0.00 H new ATOM 530 N ASN A 38 4.631 2.364 -3.111 1.00 0.00 N ATOM 531 CA ASN A 38 3.384 2.340 -2.328 1.00 0.00 C ATOM 532 C ASN A 38 3.427 1.355 -1.188 1.00 0.00 C ATOM 533 O ASN A 38 2.750 1.518 -0.191 1.00 0.00 O ATOM 534 CB ASN A 38 2.361 1.936 -3.350 1.00 0.00 C ATOM 535 CG ASN A 38 1.989 3.142 -4.205 1.00 0.00 C ATOM 536 OD1 ASN A 38 2.520 3.260 -5.382 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 1.244 4.002 -3.779 1.00 0.00 N flip ATOM 0 H ASN A 38 4.513 2.126 -4.096 1.00 0.00 H new ATOM 0 HA ASN A 38 3.179 3.296 -1.847 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.756 1.139 -3.980 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.474 1.541 -2.855 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.829 3.904 -2.852 1.00 0.00 H new ATOM 0 HD22 ASN A 38 1.033 4.822 -4.348 1.00 0.00 H new ATOM 544 N CYS A 39 4.192 0.329 -1.327 1.00 0.00 N ATOM 545 CA CYS A 39 4.243 -0.688 -0.220 1.00 0.00 C ATOM 546 C CYS A 39 4.469 -0.019 1.140 1.00 0.00 C ATOM 547 O CYS A 39 4.060 -0.530 2.165 1.00 0.00 O ATOM 548 CB CYS A 39 5.412 -1.603 -0.523 1.00 0.00 C ATOM 549 SG CYS A 39 4.936 -2.735 -1.848 1.00 0.00 S ATOM 0 H CYS A 39 4.782 0.135 -2.136 1.00 0.00 H new ATOM 0 HA CYS A 39 3.299 -1.231 -0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.282 -1.018 -0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.694 -2.163 0.369 1.00 0.00 H new