USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0357 (180deg=-0.0357) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0452 USER MOD Single : A 13 THR OG1 : rot 7:sc= 0.682 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -140:sc= -0.206 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 161:sc= 0.441 (180deg=-1.34!) USER MOD Single : A 29 ASN : amide:sc= -2.34! C(o=-2.3!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.720 7.823 0.724 1.00 0.00 N ATOM 2 CA GLY A 1 2.814 8.664 -0.034 1.00 0.00 C ATOM 3 C GLY A 1 2.794 8.336 -1.515 1.00 0.00 C ATOM 4 O GLY A 1 1.847 8.688 -2.216 1.00 0.00 O ATOM 0 H2 GLY A 1 3.689 8.095 1.727 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.807 8.558 0.369 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.101 9.707 0.097 1.00 0.00 H new ATOM 8 N LEU A 2 3.833 7.670 -2.002 1.00 0.00 N ATOM 9 CA LEU A 2 3.905 7.314 -3.413 1.00 0.00 C ATOM 10 C LEU A 2 3.268 5.954 -3.666 1.00 0.00 C ATOM 11 O LEU A 2 3.759 4.933 -3.188 1.00 0.00 O ATOM 12 CB LEU A 2 5.356 7.307 -3.905 1.00 0.00 C ATOM 13 CG LEU A 2 5.999 8.687 -4.083 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.059 9.631 -4.818 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.421 9.273 -2.743 1.00 0.00 C ATOM 0 H LEU A 2 4.632 7.367 -1.445 1.00 0.00 H new ATOM 0 HA LEU A 2 3.351 8.070 -3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.958 6.733 -3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.395 6.781 -4.859 1.00 0.00 H new ATOM 0 HG LEU A 2 6.896 8.563 -4.689 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.537 10.604 -4.933 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.828 9.222 -5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.137 9.744 -4.247 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.874 10.252 -2.900 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.547 9.377 -2.100 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.145 8.611 -2.268 1.00 0.00 H new ATOM 27 N PRO A 3 2.167 5.913 -4.428 1.00 0.00 N ATOM 28 CA PRO A 3 1.468 4.666 -4.744 1.00 0.00 C ATOM 29 C PRO A 3 2.157 3.882 -5.857 1.00 0.00 C ATOM 30 O PRO A 3 1.505 3.302 -6.725 1.00 0.00 O ATOM 31 CB PRO A 3 0.091 5.150 -5.194 1.00 0.00 C ATOM 32 CG PRO A 3 0.342 6.493 -5.791 1.00 0.00 C ATOM 33 CD PRO A 3 1.512 7.083 -5.044 1.00 0.00 C ATOM 0 HA PRO A 3 1.439 3.980 -3.897 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.351 4.469 -5.921 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.601 5.212 -4.354 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.564 6.409 -6.855 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.538 7.129 -5.698 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.189 7.612 -5.715 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.185 7.800 -4.291 1.00 0.00 H new ATOM 41 N THR A 4 3.480 3.870 -5.822 1.00 0.00 N ATOM 42 CA THR A 4 4.277 3.174 -6.816 1.00 0.00 C ATOM 43 C THR A 4 4.450 1.700 -6.463 1.00 0.00 C ATOM 44 O THR A 4 5.403 1.053 -6.889 1.00 0.00 O ATOM 45 CB THR A 4 5.654 3.846 -6.944 1.00 0.00 C ATOM 46 OG1 THR A 4 6.314 3.847 -5.671 1.00 0.00 O ATOM 47 CG2 THR A 4 5.498 5.277 -7.427 1.00 0.00 C ATOM 0 H THR A 4 4.030 4.342 -5.104 1.00 0.00 H new ATOM 0 HA THR A 4 3.751 3.231 -7.769 1.00 0.00 H new ATOM 0 HB THR A 4 6.249 3.286 -7.666 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.192 4.275 -5.758 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.481 5.741 -7.513 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.008 5.281 -8.401 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.893 5.838 -6.714 1.00 0.00 H new ATOM 55 N CYS A 5 3.518 1.181 -5.680 1.00 0.00 N ATOM 56 CA CYS A 5 3.556 -0.210 -5.262 1.00 0.00 C ATOM 57 C CYS A 5 2.816 -1.091 -6.258 1.00 0.00 C ATOM 58 O CYS A 5 3.174 -2.247 -6.464 1.00 0.00 O ATOM 59 CB CYS A 5 2.934 -0.360 -3.877 1.00 0.00 C ATOM 60 SG CYS A 5 3.778 0.602 -2.581 1.00 0.00 S ATOM 0 H CYS A 5 2.721 1.706 -5.320 1.00 0.00 H new ATOM 0 HA CYS A 5 4.598 -0.527 -5.223 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.890 -0.051 -3.923 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.943 -1.414 -3.598 1.00 0.00 H new ATOM 65 N GLY A 6 1.771 -0.533 -6.861 1.00 0.00 N ATOM 66 CA GLY A 6 0.980 -1.283 -7.817 1.00 0.00 C ATOM 67 C GLY A 6 0.219 -2.402 -7.141 1.00 0.00 C ATOM 68 O GLY A 6 0.126 -3.511 -7.662 1.00 0.00 O ATOM 0 H GLY A 6 1.459 0.425 -6.704 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.280 -0.614 -8.317 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.631 -1.696 -8.587 1.00 0.00 H new ATOM 72 N GLU A 7 -0.319 -2.103 -5.967 1.00 0.00 N ATOM 73 CA GLU A 7 -1.066 -3.078 -5.194 1.00 0.00 C ATOM 74 C GLU A 7 -2.275 -2.415 -4.551 1.00 0.00 C ATOM 75 O GLU A 7 -2.248 -1.218 -4.243 1.00 0.00 O ATOM 76 CB GLU A 7 -0.180 -3.681 -4.108 1.00 0.00 C ATOM 77 CG GLU A 7 -0.580 -5.091 -3.707 1.00 0.00 C ATOM 78 CD GLU A 7 -0.265 -5.385 -2.258 1.00 0.00 C ATOM 79 OE1 GLU A 7 -1.021 -4.928 -1.389 1.00 0.00 O ATOM 80 OE2 GLU A 7 0.752 -6.050 -1.988 1.00 0.00 O ATOM 0 H GLU A 7 -0.250 -1.185 -5.529 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.401 -3.870 -5.863 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.852 -3.691 -4.458 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.212 -3.039 -3.227 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.648 -5.227 -3.879 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.061 -5.808 -4.342 1.00 0.00 H new ATOM 87 N THR A 8 -3.328 -3.189 -4.352 1.00 0.00 N ATOM 88 CA THR A 8 -4.544 -2.685 -3.745 1.00 0.00 C ATOM 89 C THR A 8 -4.871 -3.475 -2.480 1.00 0.00 C ATOM 90 O THR A 8 -5.255 -4.644 -2.545 1.00 0.00 O ATOM 91 CB THR A 8 -5.720 -2.777 -4.736 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.326 -2.219 -5.996 1.00 0.00 O ATOM 93 CG2 THR A 8 -6.942 -2.037 -4.215 1.00 0.00 C ATOM 0 H THR A 8 -3.363 -4.177 -4.605 1.00 0.00 H new ATOM 0 HA THR A 8 -4.387 -1.639 -3.481 1.00 0.00 H new ATOM 0 HB THR A 8 -5.983 -3.828 -4.856 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.073 -2.278 -6.628 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.754 -2.121 -4.938 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.254 -2.473 -3.266 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.695 -0.986 -4.067 1.00 0.00 H new ATOM 101 N CYS A 9 -4.720 -2.832 -1.332 1.00 0.00 N ATOM 102 CA CYS A 9 -4.995 -3.469 -0.057 1.00 0.00 C ATOM 103 C CYS A 9 -6.451 -3.294 0.342 1.00 0.00 C ATOM 104 O CYS A 9 -6.749 -2.696 1.371 1.00 0.00 O ATOM 105 CB CYS A 9 -4.084 -2.916 1.042 1.00 0.00 C ATOM 106 SG CYS A 9 -4.066 -1.097 1.190 1.00 0.00 S ATOM 0 H CYS A 9 -4.407 -1.864 -1.259 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.793 -4.534 -0.176 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.394 -3.340 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.067 -3.260 0.856 1.00 0.00 H new ATOM 111 N THR A 10 -7.356 -3.834 -0.463 1.00 0.00 N ATOM 112 CA THR A 10 -8.780 -3.751 -0.175 1.00 0.00 C ATOM 113 C THR A 10 -9.089 -4.363 1.188 1.00 0.00 C ATOM 114 O THR A 10 -9.958 -3.884 1.916 1.00 0.00 O ATOM 115 CB THR A 10 -9.599 -4.460 -1.264 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.896 -5.627 -1.714 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.862 -3.530 -2.438 1.00 0.00 C ATOM 0 H THR A 10 -7.128 -4.335 -1.322 1.00 0.00 H new ATOM 0 HA THR A 10 -9.058 -2.697 -0.159 1.00 0.00 H new ATOM 0 HB THR A 10 -10.559 -4.753 -0.839 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.421 -6.078 -2.407 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.443 -4.056 -3.195 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.418 -2.658 -2.094 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.913 -3.209 -2.867 1.00 0.00 H new ATOM 125 N LEU A 11 -8.355 -5.420 1.521 1.00 0.00 N ATOM 126 CA LEU A 11 -8.517 -6.110 2.795 1.00 0.00 C ATOM 127 C LEU A 11 -7.772 -5.378 3.912 1.00 0.00 C ATOM 128 O LEU A 11 -8.063 -5.569 5.090 1.00 0.00 O ATOM 129 CB LEU A 11 -8.009 -7.551 2.686 1.00 0.00 C ATOM 130 CG LEU A 11 -8.731 -8.419 1.652 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.108 -9.805 1.595 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.216 -8.515 1.976 1.00 0.00 C ATOM 0 H LEU A 11 -7.635 -5.820 0.919 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.579 -6.123 3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.947 -7.528 2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.099 -8.026 3.663 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.623 -7.950 0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.633 -10.410 0.855 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.058 -9.721 1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.186 -10.280 2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.712 -9.136 1.230 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.345 -8.960 2.962 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.655 -7.518 1.968 1.00 0.00 H new ATOM 144 N GLY A 12 -6.807 -4.544 3.533 1.00 0.00 N ATOM 145 CA GLY A 12 -6.039 -3.803 4.514 1.00 0.00 C ATOM 146 C GLY A 12 -4.697 -4.449 4.793 1.00 0.00 C ATOM 147 O GLY A 12 -4.247 -4.505 5.935 1.00 0.00 O ATOM 0 H GLY A 12 -6.545 -4.369 2.563 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.884 -2.784 4.158 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.607 -3.733 5.442 1.00 0.00 H new ATOM 151 N THR A 13 -4.058 -4.938 3.742 1.00 0.00 N ATOM 152 CA THR A 13 -2.763 -5.589 3.856 1.00 0.00 C ATOM 153 C THR A 13 -2.030 -5.556 2.521 1.00 0.00 C ATOM 154 O THR A 13 -2.588 -5.948 1.499 1.00 0.00 O ATOM 155 CB THR A 13 -2.918 -7.059 4.305 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.397 -7.115 5.655 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.601 -7.818 4.192 1.00 0.00 C ATOM 0 H THR A 13 -4.421 -4.895 2.790 1.00 0.00 H new ATOM 0 HA THR A 13 -2.188 -5.045 4.605 1.00 0.00 H new ATOM 0 HB THR A 13 -3.641 -7.535 3.643 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.624 -6.211 5.959 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.746 -8.849 4.516 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.263 -7.807 3.156 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.851 -7.341 4.823 1.00 0.00 H new ATOM 165 N CYS A 14 -0.782 -5.105 2.545 1.00 0.00 N ATOM 166 CA CYS A 14 0.029 -5.051 1.340 1.00 0.00 C ATOM 167 C CYS A 14 1.179 -6.036 1.471 1.00 0.00 C ATOM 168 O CYS A 14 1.959 -5.960 2.424 1.00 0.00 O ATOM 169 CB CYS A 14 0.579 -3.640 1.113 1.00 0.00 C ATOM 170 SG CYS A 14 -0.672 -2.319 1.229 1.00 0.00 S ATOM 0 H CYS A 14 -0.312 -4.772 3.386 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.593 -5.314 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.363 -3.447 1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.044 -3.598 0.128 1.00 0.00 H new ATOM 175 N TYR A 15 1.286 -6.956 0.527 1.00 0.00 N ATOM 176 CA TYR A 15 2.356 -7.941 0.555 1.00 0.00 C ATOM 177 C TYR A 15 3.638 -7.343 -0.009 1.00 0.00 C ATOM 178 O TYR A 15 4.736 -7.814 0.294 1.00 0.00 O ATOM 179 CB TYR A 15 1.958 -9.228 -0.186 1.00 0.00 C ATOM 180 CG TYR A 15 1.555 -9.034 -1.630 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.504 -8.774 -2.610 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.225 -9.130 -2.012 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.140 -8.606 -3.929 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.151 -8.965 -3.333 1.00 0.00 C ATOM 185 CZ TYR A 15 0.811 -8.702 -4.287 1.00 0.00 C ATOM 186 OH TYR A 15 0.443 -8.537 -5.602 1.00 0.00 O ATOM 0 H TYR A 15 0.649 -7.042 -0.265 1.00 0.00 H new ATOM 0 HA TYR A 15 2.538 -8.218 1.593 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.795 -9.925 -0.148 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.130 -9.695 0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.546 -8.702 -2.334 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.529 -9.337 -1.267 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.891 -8.400 -4.678 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.190 -9.041 -3.616 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.528 -8.637 -5.685 1.00 0.00 H new ATOM 196 N VAL A 16 3.490 -6.300 -0.829 1.00 0.00 N ATOM 197 CA VAL A 16 4.639 -5.632 -1.428 1.00 0.00 C ATOM 198 C VAL A 16 5.560 -5.105 -0.329 1.00 0.00 C ATOM 199 O VAL A 16 5.119 -4.417 0.595 1.00 0.00 O ATOM 200 CB VAL A 16 4.222 -4.477 -2.368 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.443 -3.819 -2.995 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.286 -4.981 -3.454 1.00 0.00 C ATOM 0 H VAL A 16 2.587 -5.904 -1.090 1.00 0.00 H new ATOM 0 HA VAL A 16 5.167 -6.368 -2.035 1.00 0.00 H new ATOM 0 HB VAL A 16 3.697 -3.732 -1.770 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.123 -3.010 -3.652 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.083 -3.417 -2.210 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.998 -4.558 -3.573 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.004 -4.153 -4.105 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.790 -5.749 -4.041 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.391 -5.403 -2.996 1.00 0.00 H new ATOM 212 N PRO A 17 6.848 -5.459 -0.406 1.00 0.00 N ATOM 213 CA PRO A 17 7.850 -5.073 0.589 1.00 0.00 C ATOM 214 C PRO A 17 7.933 -3.568 0.847 1.00 0.00 C ATOM 215 O PRO A 17 8.083 -2.769 -0.078 1.00 0.00 O ATOM 216 CB PRO A 17 9.175 -5.589 0.007 1.00 0.00 C ATOM 217 CG PRO A 17 8.883 -5.980 -1.404 1.00 0.00 C ATOM 218 CD PRO A 17 7.418 -6.304 -1.462 1.00 0.00 C ATOM 0 HA PRO A 17 7.596 -5.494 1.562 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.944 -4.818 0.046 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.547 -6.440 0.578 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.128 -5.169 -2.090 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.483 -6.841 -1.700 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.992 -6.072 -2.438 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.231 -7.362 -1.277 1.00 0.00 H new ATOM 226 N ASP A 18 7.857 -3.220 2.134 1.00 0.00 N ATOM 227 CA ASP A 18 7.949 -1.836 2.624 1.00 0.00 C ATOM 228 C ASP A 18 6.787 -0.949 2.159 1.00 0.00 C ATOM 229 O ASP A 18 6.781 0.257 2.407 1.00 0.00 O ATOM 230 CB ASP A 18 9.292 -1.213 2.219 1.00 0.00 C ATOM 231 CG ASP A 18 9.630 0.016 3.039 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.383 0.009 4.260 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.134 1.005 2.465 1.00 0.00 O ATOM 0 H ASP A 18 7.727 -3.902 2.881 1.00 0.00 H new ATOM 0 HA ASP A 18 7.883 -1.888 3.711 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.083 -1.954 2.337 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.261 -0.945 1.163 1.00 0.00 H new ATOM 238 N CYS A 19 5.791 -1.528 1.512 1.00 0.00 N ATOM 239 CA CYS A 19 4.656 -0.741 1.059 1.00 0.00 C ATOM 240 C CYS A 19 3.580 -0.658 2.130 1.00 0.00 C ATOM 241 O CYS A 19 3.123 -1.669 2.661 1.00 0.00 O ATOM 242 CB CYS A 19 4.089 -1.299 -0.242 1.00 0.00 C ATOM 243 SG CYS A 19 5.010 -0.757 -1.715 1.00 0.00 S ATOM 0 H CYS A 19 5.743 -2.523 1.291 1.00 0.00 H new ATOM 0 HA CYS A 19 5.011 0.271 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.097 -2.388 -0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.048 -0.991 -0.339 1.00 0.00 H new ATOM 248 N SER A 20 3.196 0.567 2.449 1.00 0.00 N ATOM 249 CA SER A 20 2.186 0.819 3.460 1.00 0.00 C ATOM 250 C SER A 20 0.798 0.871 2.833 1.00 0.00 C ATOM 251 O SER A 20 0.621 1.415 1.746 1.00 0.00 O ATOM 252 CB SER A 20 2.503 2.138 4.163 1.00 0.00 C ATOM 253 OG SER A 20 3.861 2.169 4.578 1.00 0.00 O ATOM 0 H SER A 20 3.574 1.410 2.016 1.00 0.00 H new ATOM 0 HA SER A 20 2.194 0.007 4.187 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.303 2.972 3.490 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.850 2.262 5.027 1.00 0.00 H new ATOM 0 HG SER A 20 4.047 3.021 5.025 1.00 0.00 H new ATOM 259 N CYS A 21 -0.183 0.304 3.515 1.00 0.00 N ATOM 260 CA CYS A 21 -1.544 0.300 3.003 1.00 0.00 C ATOM 261 C CYS A 21 -2.176 1.676 3.150 1.00 0.00 C ATOM 262 O CYS A 21 -2.422 2.146 4.260 1.00 0.00 O ATOM 263 CB CYS A 21 -2.396 -0.747 3.725 1.00 0.00 C ATOM 264 SG CYS A 21 -4.145 -0.782 3.198 1.00 0.00 S ATOM 0 H CYS A 21 -0.065 -0.156 4.418 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.503 0.043 1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.959 -1.732 3.560 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.355 -0.556 4.797 1.00 0.00 H new ATOM 269 N SER A 22 -2.456 2.300 2.024 1.00 0.00 N ATOM 270 CA SER A 22 -3.088 3.601 1.994 1.00 0.00 C ATOM 271 C SER A 22 -4.453 3.419 1.359 1.00 0.00 C ATOM 272 O SER A 22 -4.802 4.099 0.393 1.00 0.00 O ATOM 273 CB SER A 22 -2.217 4.566 1.196 1.00 0.00 C ATOM 274 OG SER A 22 -0.941 4.702 1.803 1.00 0.00 O ATOM 0 H SER A 22 -2.250 1.917 1.101 1.00 0.00 H new ATOM 0 HA SER A 22 -3.205 4.020 2.993 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.103 4.203 0.175 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.703 5.540 1.136 1.00 0.00 H new ATOM 0 HG SER A 22 -0.656 5.639 1.759 1.00 0.00 H new ATOM 280 N TRP A 23 -5.159 2.418 1.905 1.00 0.00 N ATOM 281 CA TRP A 23 -6.478 1.965 1.461 1.00 0.00 C ATOM 282 C TRP A 23 -7.232 2.968 0.593 1.00 0.00 C ATOM 283 O TRP A 23 -7.383 4.141 0.943 1.00 0.00 O ATOM 284 CB TRP A 23 -7.347 1.593 2.666 1.00 0.00 C ATOM 285 CG TRP A 23 -8.565 0.810 2.280 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.695 -0.548 2.257 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.809 1.340 1.809 1.00 0.00 C ATOM 288 NE1 TRP A 23 -9.952 -0.894 1.823 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.653 0.250 1.536 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.290 2.636 1.599 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.951 0.418 1.061 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.572 2.801 1.124 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.390 1.701 0.860 1.00 0.00 C ATOM 0 H TRP A 23 -4.809 1.883 2.700 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.285 1.094 0.834 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.754 1.010 3.371 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.653 2.503 3.183 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.923 -1.249 2.539 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.306 -1.846 1.729 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.667 3.493 1.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.588 -0.430 0.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.951 3.798 0.953 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.391 1.864 0.489 1.00 0.00 H new ATOM 304 N PRO A 24 -7.721 2.500 -0.565 1.00 0.00 N ATOM 305 CA PRO A 24 -7.556 1.105 -0.995 1.00 0.00 C ATOM 306 C PRO A 24 -6.193 0.776 -1.626 1.00 0.00 C ATOM 307 O PRO A 24 -5.832 -0.390 -1.737 1.00 0.00 O ATOM 308 CB PRO A 24 -8.663 0.948 -2.031 1.00 0.00 C ATOM 309 CG PRO A 24 -8.796 2.303 -2.640 1.00 0.00 C ATOM 310 CD PRO A 24 -8.493 3.290 -1.542 1.00 0.00 C ATOM 0 HA PRO A 24 -7.607 0.428 -0.142 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.403 0.200 -2.780 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.597 0.626 -1.569 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.105 2.424 -3.474 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.801 2.456 -3.034 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.919 4.139 -1.914 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.406 3.691 -1.101 1.00 0.00 H new ATOM 318 N ILE A 25 -5.455 1.784 -2.075 1.00 0.00 N ATOM 319 CA ILE A 25 -4.166 1.548 -2.729 1.00 0.00 C ATOM 320 C ILE A 25 -2.990 1.582 -1.750 1.00 0.00 C ATOM 321 O ILE A 25 -2.990 2.325 -0.783 1.00 0.00 O ATOM 322 CB ILE A 25 -3.917 2.582 -3.848 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.124 2.650 -4.786 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.658 2.238 -4.634 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.929 3.600 -5.945 1.00 0.00 C ATOM 0 H ILE A 25 -5.721 2.766 -2.001 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.224 0.546 -3.154 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.775 3.558 -3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.330 1.652 -5.174 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.001 2.958 -4.216 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.503 2.981 -5.417 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.799 2.235 -3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.769 1.252 -5.086 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.822 3.600 -6.570 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.752 4.606 -5.565 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.072 3.280 -6.537 1.00 0.00 H new ATOM 337 N CYS A 26 -1.970 0.792 -2.026 1.00 0.00 N ATOM 338 CA CYS A 26 -0.784 0.772 -1.181 1.00 0.00 C ATOM 339 C CYS A 26 0.194 1.850 -1.638 1.00 0.00 C ATOM 340 O CYS A 26 0.438 2.006 -2.839 1.00 0.00 O ATOM 341 CB CYS A 26 -0.115 -0.600 -1.210 1.00 0.00 C ATOM 342 SG CYS A 26 -1.208 -1.959 -0.696 1.00 0.00 S ATOM 0 H CYS A 26 -1.935 0.157 -2.824 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.087 0.976 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.245 -0.797 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.758 -0.582 -0.558 1.00 0.00 H new ATOM 347 N MET A 27 0.737 2.604 -0.690 1.00 0.00 N ATOM 348 CA MET A 27 1.669 3.676 -1.010 1.00 0.00 C ATOM 349 C MET A 27 2.917 3.603 -0.139 1.00 0.00 C ATOM 350 O MET A 27 2.850 3.297 1.052 1.00 0.00 O ATOM 351 CB MET A 27 1.011 5.048 -0.814 1.00 0.00 C ATOM 352 CG MET A 27 -0.309 5.220 -1.547 1.00 0.00 C ATOM 353 SD MET A 27 -1.000 6.873 -1.360 1.00 0.00 S ATOM 354 CE MET A 27 -2.544 6.695 -2.250 1.00 0.00 C ATOM 0 H MET A 27 0.548 2.492 0.306 1.00 0.00 H new ATOM 0 HA MET A 27 1.953 3.551 -2.055 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.845 5.209 0.251 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.703 5.821 -1.150 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.161 5.011 -2.606 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.025 4.487 -1.174 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.089 7.638 -2.225 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.338 6.423 -3.285 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.146 5.915 -1.783 1.00 0.00 H new ATOM 364 N LYS A 28 4.050 3.927 -0.734 1.00 0.00 N ATOM 365 CA LYS A 28 5.314 3.950 -0.028 1.00 0.00 C ATOM 366 C LYS A 28 5.710 5.405 0.187 1.00 0.00 C ATOM 367 O LYS A 28 6.130 6.088 -0.746 1.00 0.00 O ATOM 368 CB LYS A 28 6.389 3.188 -0.819 1.00 0.00 C ATOM 369 CG LYS A 28 7.827 3.475 -0.393 1.00 0.00 C ATOM 370 CD LYS A 28 8.245 2.677 0.837 1.00 0.00 C ATOM 371 CE LYS A 28 7.649 3.229 2.124 1.00 0.00 C ATOM 372 NZ LYS A 28 8.148 2.503 3.322 1.00 0.00 N ATOM 0 H LYS A 28 4.118 4.181 -1.719 1.00 0.00 H new ATOM 0 HA LYS A 28 5.217 3.453 0.937 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.203 2.119 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.283 3.433 -1.876 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.500 3.242 -1.218 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.935 4.539 -0.185 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.936 1.639 0.714 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.332 2.679 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.894 4.287 2.213 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.562 3.156 2.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.991 3.084 4.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.638 1.602 3.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.165 2.315 3.215 1.00 0.00 H new ATOM 386 N ASN A 29 5.530 5.873 1.418 1.00 0.00 N ATOM 387 CA ASN A 29 5.829 7.258 1.786 1.00 0.00 C ATOM 388 C ASN A 29 4.963 8.220 0.977 1.00 0.00 C ATOM 389 O ASN A 29 5.409 9.298 0.593 1.00 0.00 O ATOM 390 CB ASN A 29 7.315 7.598 1.577 1.00 0.00 C ATOM 391 CG ASN A 29 8.253 6.648 2.294 1.00 0.00 C ATOM 392 OD1 ASN A 29 8.064 6.330 3.467 1.00 0.00 O ATOM 393 ND2 ASN A 29 9.283 6.195 1.594 1.00 0.00 N ATOM 0 H ASN A 29 5.174 5.307 2.188 1.00 0.00 H new ATOM 0 HA ASN A 29 5.604 7.368 2.847 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.538 7.582 0.510 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.501 8.614 1.926 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.953 5.559 2.026 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.405 6.482 0.623 1.00 0.00 H new TER 400 ASN A 29