USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.21 (180deg=-0.21) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 89:sc= 1.29 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -33:sc= 0.435 USER MOD Single : A 28 THR OG1 : rot 2:sc= 0.0723 USER MOD Single : A 30 ASN : amide:sc= -0.0597 X(o=-0.06,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.481 -3.883 -3.503 1.00 23.44 N ATOM 2 CA GLY A 1 4.730 -5.003 -3.069 1.00 24.02 C ATOM 3 C GLY A 1 5.097 -5.324 -1.642 1.00 50.33 C ATOM 4 O GLY A 1 4.762 -6.380 -1.108 1.00 50.42 O ATOM 0 H2 GLY A 1 5.231 -3.658 -4.487 1.00 23.44 H new ATOM 0 HA2 GLY A 1 3.663 -4.792 -3.144 1.00 24.02 H new ATOM 0 HA3 GLY A 1 4.931 -5.861 -3.710 1.00 24.02 H new ATOM 8 N LEU A 2 5.781 -4.370 -1.017 1.00 22.00 N ATOM 9 CA LEU A 2 6.257 -4.525 0.348 1.00 73.44 C ATOM 10 C LEU A 2 5.545 -3.506 1.244 1.00 73.35 C ATOM 11 O LEU A 2 5.748 -2.302 1.080 1.00 1.25 O ATOM 12 CB LEU A 2 7.772 -4.293 0.375 1.00 22.30 C ATOM 13 CG LEU A 2 8.483 -4.533 1.704 1.00 51.12 C ATOM 14 CD1 LEU A 2 8.341 -5.980 2.134 1.00 22.13 C ATOM 15 CD2 LEU A 2 9.949 -4.149 1.599 1.00 43.51 C ATOM 0 H LEU A 2 6.018 -3.474 -1.442 1.00 22.00 H new ATOM 0 HA LEU A 2 6.043 -5.529 0.714 1.00 73.44 H new ATOM 0 HB2 LEU A 2 8.228 -4.939 -0.375 1.00 22.30 H new ATOM 0 HB3 LEU A 2 7.963 -3.265 0.069 1.00 22.30 H new ATOM 0 HG LEU A 2 8.015 -3.905 2.462 1.00 51.12 H new ATOM 0 HD11 LEU A 2 8.855 -6.130 3.084 1.00 22.13 H new ATOM 0 HD12 LEU A 2 7.285 -6.223 2.251 1.00 22.13 H new ATOM 0 HD13 LEU A 2 8.781 -6.629 1.377 1.00 22.13 H new ATOM 0 HD21 LEU A 2 10.441 -4.326 2.555 1.00 43.51 H new ATOM 0 HD22 LEU A 2 10.428 -4.751 0.827 1.00 43.51 H new ATOM 0 HD23 LEU A 2 10.031 -3.094 1.339 1.00 43.51 H new ATOM 27 N PRO A 3 4.675 -3.951 2.156 1.00 33.42 N ATOM 28 CA PRO A 3 3.894 -3.051 3.010 1.00 32.40 C ATOM 29 C PRO A 3 4.714 -2.393 4.121 1.00 32.24 C ATOM 30 O PRO A 3 4.626 -2.753 5.291 1.00 34.32 O ATOM 31 CB PRO A 3 2.806 -3.939 3.588 1.00 31.30 C ATOM 32 CG PRO A 3 3.380 -5.320 3.577 1.00 40.42 C ATOM 33 CD PRO A 3 4.371 -5.373 2.439 1.00 54.32 C ATOM 0 HA PRO A 3 3.508 -2.209 2.435 1.00 32.40 H new ATOM 0 HB2 PRO A 3 2.542 -3.630 4.599 1.00 31.30 H new ATOM 0 HB3 PRO A 3 1.896 -3.886 2.991 1.00 31.30 H new ATOM 0 HG2 PRO A 3 3.869 -5.543 4.526 1.00 40.42 H new ATOM 0 HG3 PRO A 3 2.595 -6.064 3.441 1.00 40.42 H new ATOM 0 HD2 PRO A 3 5.269 -5.924 2.718 1.00 54.32 H new ATOM 0 HD3 PRO A 3 3.949 -5.872 1.566 1.00 54.32 H new ATOM 41 N VAL A 4 5.509 -1.437 3.738 1.00 0.32 N ATOM 42 CA VAL A 4 6.367 -0.715 4.663 1.00 33.44 C ATOM 43 C VAL A 4 6.113 0.766 4.549 1.00 54.40 C ATOM 44 O VAL A 4 6.904 1.587 4.984 1.00 74.14 O ATOM 45 CB VAL A 4 7.870 -1.020 4.411 1.00 2.11 C ATOM 46 CG1 VAL A 4 8.206 -2.445 4.822 1.00 23.41 C ATOM 47 CG2 VAL A 4 8.232 -0.795 2.945 1.00 61.44 C ATOM 0 H VAL A 4 5.589 -1.126 2.770 1.00 0.32 H new ATOM 0 HA VAL A 4 6.127 -1.050 5.672 1.00 33.44 H new ATOM 0 HB VAL A 4 8.458 -0.334 5.021 1.00 2.11 H new ATOM 0 HG11 VAL A 4 9.263 -2.637 4.637 1.00 23.41 H new ATOM 0 HG12 VAL A 4 7.993 -2.578 5.883 1.00 23.41 H new ATOM 0 HG13 VAL A 4 7.603 -3.143 4.241 1.00 23.41 H new ATOM 0 HG21 VAL A 4 9.289 -1.015 2.793 1.00 61.44 H new ATOM 0 HG22 VAL A 4 7.631 -1.452 2.317 1.00 61.44 H new ATOM 0 HG23 VAL A 4 8.035 0.243 2.677 1.00 61.44 H new ATOM 57 N CYS A 5 4.980 1.106 3.981 1.00 60.40 N ATOM 58 CA CYS A 5 4.626 2.485 3.809 1.00 22.20 C ATOM 59 C CYS A 5 3.902 2.977 5.036 1.00 12.21 C ATOM 60 O CYS A 5 3.814 4.168 5.303 1.00 22.41 O ATOM 61 CB CYS A 5 3.764 2.636 2.586 1.00 31.53 C ATOM 62 SG CYS A 5 4.582 2.081 1.058 1.00 75.43 S ATOM 0 H CYS A 5 4.290 0.441 3.631 1.00 60.40 H new ATOM 0 HA CYS A 5 5.528 3.083 3.674 1.00 22.20 H new ATOM 0 HB2 CYS A 5 2.845 2.067 2.725 1.00 31.53 H new ATOM 0 HB3 CYS A 5 3.478 3.682 2.478 1.00 31.53 H new ATOM 67 N GLY A 6 3.351 2.027 5.749 1.00 61.34 N ATOM 68 CA GLY A 6 2.658 2.277 6.984 1.00 12.00 C ATOM 69 C GLY A 6 1.244 2.751 6.794 1.00 63.23 C ATOM 70 O GLY A 6 0.425 2.692 7.714 1.00 54.24 O ATOM 0 H GLY A 6 3.373 1.043 5.482 1.00 61.34 H new ATOM 0 HA2 GLY A 6 2.650 1.363 7.578 1.00 12.00 H new ATOM 0 HA3 GLY A 6 3.209 3.024 7.556 1.00 12.00 H new ATOM 74 N GLU A 7 0.940 3.172 5.607 1.00 1.12 N ATOM 75 CA GLU A 7 -0.369 3.704 5.332 1.00 21.45 C ATOM 76 C GLU A 7 -1.242 2.662 4.669 1.00 73.35 C ATOM 77 O GLU A 7 -0.781 1.555 4.306 1.00 65.23 O ATOM 78 CB GLU A 7 -0.318 4.967 4.465 1.00 22.25 C ATOM 79 CG GLU A 7 0.091 4.712 3.042 1.00 31.12 C ATOM 80 CD GLU A 7 0.062 5.954 2.201 1.00 32.24 C ATOM 81 OE1 GLU A 7 1.083 6.673 2.147 1.00 44.11 O ATOM 82 OE2 GLU A 7 -0.975 6.234 1.579 1.00 5.15 O ATOM 0 H GLU A 7 1.576 3.160 4.809 1.00 1.12 H new ATOM 0 HA GLU A 7 -0.801 3.981 6.293 1.00 21.45 H new ATOM 0 HB2 GLU A 7 -1.300 5.440 4.471 1.00 22.25 H new ATOM 0 HB3 GLU A 7 0.380 5.675 4.912 1.00 22.25 H new ATOM 0 HG2 GLU A 7 1.096 4.291 3.027 1.00 31.12 H new ATOM 0 HG3 GLU A 7 -0.573 3.966 2.605 1.00 31.12 H new ATOM 89 N THR A 8 -2.456 3.030 4.473 1.00 54.23 N ATOM 90 CA THR A 8 -3.435 2.195 3.898 1.00 31.24 C ATOM 91 C THR A 8 -4.066 2.873 2.704 1.00 60.35 C ATOM 92 O THR A 8 -4.171 4.102 2.658 1.00 70.42 O ATOM 93 CB THR A 8 -4.527 1.833 4.929 1.00 5.22 C ATOM 94 OG1 THR A 8 -4.964 3.006 5.637 1.00 50.33 O ATOM 95 CG2 THR A 8 -4.045 0.780 5.913 1.00 33.42 C ATOM 0 H THR A 8 -2.803 3.957 4.720 1.00 54.23 H new ATOM 0 HA THR A 8 -2.946 1.277 3.573 1.00 31.24 H new ATOM 0 HB THR A 8 -5.369 1.416 4.377 1.00 5.22 H new ATOM 0 HG1 THR A 8 -5.657 2.758 6.284 1.00 50.33 H new ATOM 0 HG21 THR A 8 -4.841 0.553 6.622 1.00 33.42 H new ATOM 0 HG22 THR A 8 -3.771 -0.126 5.372 1.00 33.42 H new ATOM 0 HG23 THR A 8 -3.176 1.157 6.452 1.00 33.42 H new ATOM 103 N CYS A 9 -4.465 2.088 1.769 1.00 52.13 N ATOM 104 CA CYS A 9 -5.123 2.539 0.601 1.00 13.24 C ATOM 105 C CYS A 9 -6.516 1.962 0.576 1.00 31.00 C ATOM 106 O CYS A 9 -6.718 0.849 0.160 1.00 51.52 O ATOM 107 CB CYS A 9 -4.343 2.120 -0.645 1.00 25.24 C ATOM 108 SG CYS A 9 -3.808 0.361 -0.631 1.00 11.23 S ATOM 0 H CYS A 9 -4.336 1.077 1.800 1.00 52.13 H new ATOM 0 HA CYS A 9 -5.181 3.627 0.608 1.00 13.24 H new ATOM 0 HB2 CYS A 9 -4.962 2.295 -1.525 1.00 25.24 H new ATOM 0 HB3 CYS A 9 -3.464 2.757 -0.742 1.00 25.24 H new ATOM 113 N VAL A 10 -7.463 2.682 1.086 1.00 25.41 N ATOM 114 CA VAL A 10 -8.821 2.205 1.083 1.00 51.32 C ATOM 115 C VAL A 10 -9.435 2.450 -0.293 1.00 32.52 C ATOM 116 O VAL A 10 -10.183 1.624 -0.818 1.00 74.14 O ATOM 117 CB VAL A 10 -9.651 2.858 2.202 1.00 33.22 C ATOM 118 CG1 VAL A 10 -11.082 2.354 2.186 1.00 22.13 C ATOM 119 CG2 VAL A 10 -9.013 2.586 3.558 1.00 42.34 C ATOM 0 H VAL A 10 -7.329 3.600 1.510 1.00 25.41 H new ATOM 0 HA VAL A 10 -8.823 1.134 1.284 1.00 51.32 H new ATOM 0 HB VAL A 10 -9.668 3.934 2.027 1.00 33.22 H new ATOM 0 HG11 VAL A 10 -11.645 2.832 2.987 1.00 22.13 H new ATOM 0 HG12 VAL A 10 -11.541 2.593 1.227 1.00 22.13 H new ATOM 0 HG13 VAL A 10 -11.089 1.274 2.332 1.00 22.13 H new ATOM 0 HG21 VAL A 10 -9.610 3.053 4.341 1.00 42.34 H new ATOM 0 HG22 VAL A 10 -8.967 1.511 3.729 1.00 42.34 H new ATOM 0 HG23 VAL A 10 -8.004 2.999 3.575 1.00 42.34 H new ATOM 129 N GLY A 11 -9.050 3.546 -0.899 1.00 14.13 N ATOM 130 CA GLY A 11 -9.497 3.851 -2.235 1.00 10.42 C ATOM 131 C GLY A 11 -8.545 3.264 -3.257 1.00 53.42 C ATOM 132 O GLY A 11 -8.835 3.225 -4.453 1.00 62.51 O ATOM 0 H GLY A 11 -8.428 4.242 -0.488 1.00 14.13 H new ATOM 0 HA2 GLY A 11 -10.499 3.451 -2.390 1.00 10.42 H new ATOM 0 HA3 GLY A 11 -9.561 4.931 -2.366 1.00 10.42 H new ATOM 136 N GLY A 12 -7.407 2.790 -2.780 1.00 13.45 N ATOM 137 CA GLY A 12 -6.438 2.180 -3.657 1.00 31.14 C ATOM 138 C GLY A 12 -5.422 3.173 -4.142 1.00 12.15 C ATOM 139 O GLY A 12 -4.719 2.932 -5.109 1.00 32.52 O ATOM 0 H GLY A 12 -7.138 2.818 -1.797 1.00 13.45 H new ATOM 0 HA2 GLY A 12 -5.932 1.369 -3.132 1.00 31.14 H new ATOM 0 HA3 GLY A 12 -6.949 1.736 -4.511 1.00 31.14 H new ATOM 143 N THR A 13 -5.347 4.278 -3.463 1.00 24.41 N ATOM 144 CA THR A 13 -4.467 5.337 -3.802 1.00 1.53 C ATOM 145 C THR A 13 -3.578 5.628 -2.602 1.00 64.33 C ATOM 146 O THR A 13 -4.065 5.877 -1.492 1.00 11.43 O ATOM 147 CB THR A 13 -5.282 6.581 -4.148 1.00 61.43 C ATOM 148 OG1 THR A 13 -6.321 6.220 -5.086 1.00 32.12 O ATOM 149 CG2 THR A 13 -4.395 7.649 -4.764 1.00 35.55 C ATOM 0 H THR A 13 -5.915 4.465 -2.637 1.00 24.41 H new ATOM 0 HA THR A 13 -3.856 5.059 -4.661 1.00 1.53 H new ATOM 0 HB THR A 13 -5.722 6.980 -3.234 1.00 61.43 H new ATOM 0 HG1 THR A 13 -6.849 7.014 -5.311 1.00 32.12 H new ATOM 0 HG21 THR A 13 -4.995 8.527 -5.003 1.00 35.55 H new ATOM 0 HG22 THR A 13 -3.613 7.926 -4.056 1.00 35.55 H new ATOM 0 HG23 THR A 13 -3.939 7.262 -5.675 1.00 35.55 H new ATOM 157 N CYS A 14 -2.321 5.538 -2.806 1.00 71.01 N ATOM 158 CA CYS A 14 -1.362 5.765 -1.751 1.00 51.31 C ATOM 159 C CYS A 14 -0.771 7.163 -1.814 1.00 24.34 C ATOM 160 O CYS A 14 -0.498 7.696 -2.901 1.00 3.44 O ATOM 161 CB CYS A 14 -0.287 4.700 -1.784 1.00 44.15 C ATOM 162 SG CYS A 14 -0.966 3.022 -1.620 1.00 30.55 S ATOM 0 H CYS A 14 -1.906 5.304 -3.708 1.00 71.01 H new ATOM 0 HA CYS A 14 -1.885 5.694 -0.797 1.00 51.31 H new ATOM 0 HB2 CYS A 14 0.266 4.775 -2.720 1.00 44.15 H new ATOM 0 HB3 CYS A 14 0.424 4.881 -0.978 1.00 44.15 H new ATOM 167 N ASN A 15 -0.582 7.738 -0.652 1.00 33.15 N ATOM 168 CA ASN A 15 -0.097 9.086 -0.495 1.00 22.03 C ATOM 169 C ASN A 15 1.423 9.150 -0.582 1.00 11.04 C ATOM 170 O ASN A 15 1.963 10.001 -1.296 1.00 74.22 O ATOM 171 CB ASN A 15 -0.612 9.675 0.832 1.00 52.13 C ATOM 172 CG ASN A 15 -0.042 11.043 1.151 1.00 43.02 C ATOM 173 OD1 ASN A 15 -0.550 12.070 0.691 1.00 21.01 O ATOM 174 ND2 ASN A 15 0.950 11.080 1.999 1.00 32.24 N ATOM 0 H ASN A 15 -0.766 7.268 0.234 1.00 33.15 H new ATOM 0 HA ASN A 15 -0.483 9.690 -1.316 1.00 22.03 H new ATOM 0 HB2 ASN A 15 -1.699 9.744 0.791 1.00 52.13 H new ATOM 0 HB3 ASN A 15 -0.366 8.990 1.643 1.00 52.13 H new ATOM 0 HD21 ASN A 15 1.329 11.977 2.301 1.00 32.24 H new ATOM 0 HD22 ASN A 15 1.346 10.212 2.359 1.00 32.24 H new ATOM 181 N THR A 16 2.106 8.310 0.189 1.00 32.25 N ATOM 182 CA THR A 16 3.566 8.219 0.153 1.00 73.22 C ATOM 183 C THR A 16 4.094 8.009 -1.293 1.00 13.00 C ATOM 184 O THR A 16 3.771 6.987 -1.944 1.00 51.10 O ATOM 185 CB THR A 16 4.091 7.091 1.074 1.00 3.40 C ATOM 186 OG1 THR A 16 3.594 7.291 2.418 1.00 44.45 O ATOM 187 CG2 THR A 16 5.617 7.089 1.105 1.00 41.42 C ATOM 0 H THR A 16 1.667 7.674 0.855 1.00 32.25 H new ATOM 0 HA THR A 16 3.945 9.172 0.523 1.00 73.22 H new ATOM 0 HB THR A 16 3.741 6.136 0.683 1.00 3.40 H new ATOM 0 HG1 THR A 16 2.729 6.841 2.517 1.00 44.45 H new ATOM 0 HG21 THR A 16 5.967 6.289 1.758 1.00 41.42 H new ATOM 0 HG22 THR A 16 6.001 6.929 0.098 1.00 41.42 H new ATOM 0 HG23 THR A 16 5.975 8.047 1.482 1.00 41.42 H new ATOM 195 N PRO A 17 4.906 8.957 -1.810 1.00 14.14 N ATOM 196 CA PRO A 17 5.463 8.852 -3.144 1.00 42.13 C ATOM 197 C PRO A 17 6.449 7.705 -3.197 1.00 74.34 C ATOM 198 O PRO A 17 7.475 7.709 -2.506 1.00 12.23 O ATOM 199 CB PRO A 17 6.166 10.196 -3.372 1.00 44.44 C ATOM 200 CG PRO A 17 6.425 10.737 -2.012 1.00 50.23 C ATOM 201 CD PRO A 17 5.367 10.171 -1.110 1.00 20.01 C ATOM 0 HA PRO A 17 4.711 8.654 -3.908 1.00 42.13 H new ATOM 0 HB2 PRO A 17 7.095 10.065 -3.927 1.00 44.44 H new ATOM 0 HB3 PRO A 17 5.540 10.874 -3.953 1.00 44.44 H new ATOM 0 HG2 PRO A 17 7.419 10.454 -1.666 1.00 50.23 H new ATOM 0 HG3 PRO A 17 6.387 11.826 -2.016 1.00 50.23 H new ATOM 0 HD2 PRO A 17 5.769 9.934 -0.125 1.00 20.01 H new ATOM 0 HD3 PRO A 17 4.551 10.878 -0.960 1.00 20.01 H new ATOM 209 N GLY A 18 6.115 6.711 -3.947 1.00 3.41 N ATOM 210 CA GLY A 18 6.937 5.559 -4.013 1.00 43.22 C ATOM 211 C GLY A 18 6.180 4.338 -3.595 1.00 5.35 C ATOM 212 O GLY A 18 6.686 3.217 -3.688 1.00 1.44 O ATOM 0 H GLY A 18 5.275 6.676 -4.524 1.00 3.41 H new ATOM 0 HA2 GLY A 18 7.309 5.431 -5.029 1.00 43.22 H new ATOM 0 HA3 GLY A 18 7.807 5.691 -3.369 1.00 43.22 H new ATOM 216 N CYS A 19 4.979 4.537 -3.109 1.00 71.14 N ATOM 217 CA CYS A 19 4.149 3.422 -2.747 1.00 33.21 C ATOM 218 C CYS A 19 3.019 3.273 -3.715 1.00 33.23 C ATOM 219 O CYS A 19 2.561 4.243 -4.323 1.00 44.13 O ATOM 220 CB CYS A 19 3.567 3.557 -1.364 1.00 73.34 C ATOM 221 SG CYS A 19 4.785 3.776 -0.036 1.00 60.31 S ATOM 0 H CYS A 19 4.560 5.454 -2.957 1.00 71.14 H new ATOM 0 HA CYS A 19 4.795 2.544 -2.768 1.00 33.21 H new ATOM 0 HB2 CYS A 19 2.885 4.407 -1.355 1.00 73.34 H new ATOM 0 HB3 CYS A 19 2.972 2.669 -1.148 1.00 73.34 H new ATOM 226 N THR A 20 2.566 2.085 -3.823 1.00 63.41 N ATOM 227 CA THR A 20 1.505 1.709 -4.666 1.00 22.10 C ATOM 228 C THR A 20 0.563 0.814 -3.872 1.00 15.21 C ATOM 229 O THR A 20 0.994 0.159 -2.890 1.00 15.12 O ATOM 230 CB THR A 20 2.059 0.938 -5.880 1.00 62.12 C ATOM 231 OG1 THR A 20 2.964 -0.108 -5.451 1.00 5.12 O ATOM 232 CG2 THR A 20 2.761 1.861 -6.863 1.00 54.24 C ATOM 0 H THR A 20 2.950 1.303 -3.293 1.00 63.41 H new ATOM 0 HA THR A 20 0.973 2.590 -5.024 1.00 22.10 H new ATOM 0 HB THR A 20 1.208 0.488 -6.392 1.00 62.12 H new ATOM 0 HG1 THR A 20 3.304 -0.588 -6.235 1.00 5.12 H new ATOM 0 HG21 THR A 20 3.137 1.279 -7.704 1.00 54.24 H new ATOM 0 HG22 THR A 20 2.057 2.609 -7.226 1.00 54.24 H new ATOM 0 HG23 THR A 20 3.594 2.358 -6.365 1.00 54.24 H new ATOM 240 N CYS A 21 -0.692 0.793 -4.229 1.00 50.10 N ATOM 241 CA CYS A 21 -1.625 -0.062 -3.552 1.00 73.42 C ATOM 242 C CYS A 21 -1.636 -1.405 -4.256 1.00 13.14 C ATOM 243 O CYS A 21 -2.432 -1.651 -5.162 1.00 3.50 O ATOM 244 CB CYS A 21 -3.025 0.550 -3.527 1.00 53.11 C ATOM 245 SG CYS A 21 -4.224 -0.332 -2.490 1.00 50.02 S ATOM 0 H CYS A 21 -1.090 1.356 -4.981 1.00 50.10 H new ATOM 0 HA CYS A 21 -1.316 -0.187 -2.514 1.00 73.42 H new ATOM 0 HB2 CYS A 21 -2.950 1.579 -3.176 1.00 53.11 H new ATOM 0 HB3 CYS A 21 -3.407 0.589 -4.547 1.00 53.11 H new ATOM 250 N SER A 22 -0.690 -2.232 -3.908 1.00 14.43 N ATOM 251 CA SER A 22 -0.555 -3.519 -4.531 1.00 71.13 C ATOM 252 C SER A 22 -1.039 -4.621 -3.590 1.00 2.11 C ATOM 253 O SER A 22 -0.997 -5.809 -3.930 1.00 32.42 O ATOM 254 CB SER A 22 0.910 -3.748 -4.973 1.00 53.33 C ATOM 255 OG SER A 22 1.071 -4.967 -5.688 1.00 61.14 O ATOM 0 H SER A 22 0.006 -2.035 -3.189 1.00 14.43 H new ATOM 0 HA SER A 22 -1.181 -3.550 -5.423 1.00 71.13 H new ATOM 0 HB2 SER A 22 1.233 -2.916 -5.599 1.00 53.33 H new ATOM 0 HB3 SER A 22 1.556 -3.756 -4.095 1.00 53.33 H new ATOM 0 HG SER A 22 0.445 -5.636 -5.340 1.00 61.14 H new ATOM 261 N TRP A 23 -1.498 -4.231 -2.430 1.00 34.52 N ATOM 262 CA TRP A 23 -1.993 -5.164 -1.452 1.00 52.43 C ATOM 263 C TRP A 23 -3.103 -4.495 -0.676 1.00 72.31 C ATOM 264 O TRP A 23 -2.980 -4.228 0.508 1.00 30.11 O ATOM 265 CB TRP A 23 -0.845 -5.637 -0.539 1.00 53.52 C ATOM 266 CG TRP A 23 -1.223 -6.655 0.494 1.00 13.33 C ATOM 267 CD1 TRP A 23 -1.134 -6.507 1.846 1.00 50.30 C ATOM 268 CD2 TRP A 23 -1.766 -7.963 0.266 1.00 53.52 C ATOM 269 NE1 TRP A 23 -1.553 -7.650 2.471 1.00 4.22 N ATOM 270 CE2 TRP A 23 -1.959 -8.556 1.525 1.00 40.14 C ATOM 271 CE3 TRP A 23 -2.104 -8.688 -0.880 1.00 4.31 C ATOM 272 CZ2 TRP A 23 -2.472 -9.838 1.670 1.00 63.44 C ATOM 273 CZ3 TRP A 23 -2.615 -9.960 -0.734 1.00 32.22 C ATOM 274 CH2 TRP A 23 -2.795 -10.523 0.532 1.00 5.42 C ATOM 0 H TRP A 23 -1.539 -3.255 -2.136 1.00 34.52 H new ATOM 0 HA TRP A 23 -2.395 -6.054 -1.936 1.00 52.43 H new ATOM 0 HB2 TRP A 23 -0.055 -6.054 -1.164 1.00 53.52 H new ATOM 0 HB3 TRP A 23 -0.425 -4.768 -0.032 1.00 53.52 H new ATOM 0 HD1 TRP A 23 -0.784 -5.618 2.350 1.00 50.30 H new ATOM 0 HE1 TRP A 23 -1.562 -7.804 3.479 1.00 4.22 H new ATOM 0 HE3 TRP A 23 -1.967 -8.260 -1.862 1.00 4.31 H new ATOM 0 HZ2 TRP A 23 -2.611 -10.278 2.646 1.00 63.44 H new ATOM 0 HZ3 TRP A 23 -2.880 -10.530 -1.612 1.00 32.22 H new ATOM 0 HH2 TRP A 23 -3.198 -11.522 0.613 1.00 5.42 H new ATOM 285 N TRP A 24 -4.162 -4.180 -1.394 1.00 64.45 N ATOM 286 CA TRP A 24 -5.323 -3.478 -0.865 1.00 71.03 C ATOM 287 C TRP A 24 -5.841 -4.175 0.405 1.00 24.03 C ATOM 288 O TRP A 24 -6.014 -5.404 0.415 1.00 11.30 O ATOM 289 CB TRP A 24 -6.423 -3.420 -1.945 1.00 2.43 C ATOM 290 CG TRP A 24 -7.616 -2.604 -1.564 1.00 70.44 C ATOM 291 CD1 TRP A 24 -7.749 -1.258 -1.690 1.00 25.10 C ATOM 292 CD2 TRP A 24 -8.848 -3.081 -1.009 1.00 0.21 C ATOM 293 NE1 TRP A 24 -8.981 -0.862 -1.221 1.00 72.11 N ATOM 294 CE2 TRP A 24 -9.674 -1.962 -0.806 1.00 22.20 C ATOM 295 CE3 TRP A 24 -9.327 -4.345 -0.658 1.00 54.11 C ATOM 296 CZ2 TRP A 24 -10.952 -2.069 -0.271 1.00 65.04 C ATOM 297 CZ3 TRP A 24 -10.596 -4.451 -0.128 1.00 32.13 C ATOM 298 CH2 TRP A 24 -11.394 -3.318 0.060 1.00 73.14 C ATOM 0 H TRP A 24 -4.245 -4.408 -2.385 1.00 64.45 H new ATOM 0 HA TRP A 24 -5.037 -2.461 -0.596 1.00 71.03 H new ATOM 0 HB2 TRP A 24 -5.996 -3.012 -2.861 1.00 2.43 H new ATOM 0 HB3 TRP A 24 -6.749 -4.436 -2.170 1.00 2.43 H new ATOM 0 HD1 TRP A 24 -6.999 -0.596 -2.098 1.00 25.10 H new ATOM 0 HE1 TRP A 24 -9.321 0.099 -1.189 1.00 72.11 H new ATOM 0 HE3 TRP A 24 -8.715 -5.224 -0.799 1.00 54.11 H new ATOM 0 HZ2 TRP A 24 -11.572 -1.197 -0.123 1.00 65.04 H new ATOM 0 HZ3 TRP A 24 -10.979 -5.423 0.146 1.00 32.13 H new ATOM 0 HH2 TRP A 24 -12.384 -3.434 0.477 1.00 73.14 H new ATOM 309 N PRO A 25 -6.119 -3.417 1.485 1.00 5.13 N ATOM 310 CA PRO A 25 -6.047 -1.965 1.517 1.00 33.40 C ATOM 311 C PRO A 25 -4.771 -1.425 2.187 1.00 42.32 C ATOM 312 O PRO A 25 -4.800 -0.385 2.813 1.00 53.15 O ATOM 313 CB PRO A 25 -7.266 -1.634 2.391 1.00 33.40 C ATOM 314 CG PRO A 25 -7.436 -2.821 3.304 1.00 73.42 C ATOM 315 CD PRO A 25 -6.535 -3.922 2.781 1.00 42.53 C ATOM 0 HA PRO A 25 -6.033 -1.526 0.519 1.00 33.40 H new ATOM 0 HB2 PRO A 25 -7.104 -0.719 2.961 1.00 33.40 H new ATOM 0 HB3 PRO A 25 -8.156 -1.476 1.781 1.00 33.40 H new ATOM 0 HG2 PRO A 25 -7.169 -2.560 4.328 1.00 73.42 H new ATOM 0 HG3 PRO A 25 -8.475 -3.149 3.319 1.00 73.42 H new ATOM 0 HD2 PRO A 25 -5.683 -4.093 3.439 1.00 42.53 H new ATOM 0 HD3 PRO A 25 -7.066 -4.870 2.693 1.00 42.53 H new ATOM 323 N VAL A 26 -3.670 -2.102 2.040 1.00 73.10 N ATOM 324 CA VAL A 26 -2.419 -1.655 2.622 1.00 12.05 C ATOM 325 C VAL A 26 -1.488 -1.199 1.501 1.00 62.32 C ATOM 326 O VAL A 26 -1.452 -1.809 0.425 1.00 73.34 O ATOM 327 CB VAL A 26 -1.729 -2.788 3.447 1.00 33.51 C ATOM 328 CG1 VAL A 26 -0.459 -2.290 4.130 1.00 21.43 C ATOM 329 CG2 VAL A 26 -2.685 -3.368 4.475 1.00 35.14 C ATOM 0 H VAL A 26 -3.604 -2.976 1.518 1.00 73.10 H new ATOM 0 HA VAL A 26 -2.631 -0.831 3.303 1.00 12.05 H new ATOM 0 HB VAL A 26 -1.449 -3.575 2.747 1.00 33.51 H new ATOM 0 HG11 VAL A 26 -0.006 -3.105 4.695 1.00 21.43 H new ATOM 0 HG12 VAL A 26 0.244 -1.936 3.376 1.00 21.43 H new ATOM 0 HG13 VAL A 26 -0.707 -1.473 4.808 1.00 21.43 H new ATOM 0 HG21 VAL A 26 -2.182 -4.155 5.037 1.00 35.14 H new ATOM 0 HG22 VAL A 26 -3.005 -2.582 5.159 1.00 35.14 H new ATOM 0 HG23 VAL A 26 -3.556 -3.784 3.968 1.00 35.14 H new ATOM 339 N CYS A 27 -0.736 -0.149 1.728 1.00 24.34 N ATOM 340 CA CYS A 27 0.147 0.304 0.719 1.00 72.11 C ATOM 341 C CYS A 27 1.457 -0.379 0.820 1.00 11.23 C ATOM 342 O CYS A 27 1.971 -0.694 1.913 1.00 34.44 O ATOM 343 CB CYS A 27 0.356 1.778 0.747 1.00 34.13 C ATOM 344 SG CYS A 27 -1.119 2.752 0.384 1.00 50.41 S ATOM 0 H CYS A 27 -0.727 0.391 2.594 1.00 24.34 H new ATOM 0 HA CYS A 27 -0.329 0.057 -0.230 1.00 72.11 H new ATOM 0 HB2 CYS A 27 0.729 2.060 1.732 1.00 34.13 H new ATOM 0 HB3 CYS A 27 1.132 2.036 0.026 1.00 34.13 H new ATOM 349 N THR A 28 2.007 -0.552 -0.300 1.00 13.12 N ATOM 350 CA THR A 28 3.181 -1.307 -0.488 1.00 21.25 C ATOM 351 C THR A 28 4.159 -0.523 -1.281 1.00 40.04 C ATOM 352 O THR A 28 3.776 0.407 -1.971 1.00 50.33 O ATOM 353 CB THR A 28 2.847 -2.599 -1.225 1.00 31.21 C ATOM 354 OG1 THR A 28 2.041 -2.314 -2.382 1.00 42.34 O ATOM 355 CG2 THR A 28 2.126 -3.554 -0.315 1.00 34.10 C ATOM 0 H THR A 28 1.639 -0.154 -1.164 1.00 13.12 H new ATOM 0 HA THR A 28 3.613 -1.546 0.484 1.00 21.25 H new ATOM 0 HB THR A 28 3.778 -3.065 -1.548 1.00 31.21 H new ATOM 0 HG1 THR A 28 1.903 -1.346 -2.454 1.00 42.34 H new ATOM 0 HG21 THR A 28 1.896 -4.470 -0.858 1.00 34.10 H new ATOM 0 HG22 THR A 28 2.759 -3.789 0.541 1.00 34.10 H new ATOM 0 HG23 THR A 28 1.200 -3.096 0.033 1.00 34.10 H new ATOM 363 N ARG A 29 5.402 -0.877 -1.186 1.00 40.33 N ATOM 364 CA ARG A 29 6.391 -0.172 -1.914 1.00 32.44 C ATOM 365 C ARG A 29 6.568 -0.802 -3.280 1.00 10.20 C ATOM 366 O ARG A 29 6.200 -0.236 -4.274 1.00 63.43 O ATOM 367 CB ARG A 29 7.713 -0.141 -1.166 1.00 22.12 C ATOM 368 CG ARG A 29 8.502 1.096 -1.484 1.00 53.01 C ATOM 369 CD ARG A 29 7.939 2.265 -0.700 1.00 53.01 C ATOM 370 NE ARG A 29 8.399 2.235 0.703 1.00 41.51 N ATOM 371 CZ ARG A 29 8.325 3.251 1.576 1.00 52.12 C ATOM 372 NH1 ARG A 29 7.790 4.409 1.213 1.00 74.34 N ATOM 373 NH2 ARG A 29 8.814 3.111 2.808 1.00 53.45 N ATOM 0 H ARG A 29 5.748 -1.647 -0.613 1.00 40.33 H new ATOM 0 HA ARG A 29 6.058 0.859 -2.035 1.00 32.44 H new ATOM 0 HB2 ARG A 29 7.525 -0.187 -0.093 1.00 22.12 H new ATOM 0 HB3 ARG A 29 8.299 -1.023 -1.425 1.00 22.12 H new ATOM 0 HG2 ARG A 29 9.552 0.946 -1.232 1.00 53.01 H new ATOM 0 HG3 ARG A 29 8.457 1.305 -2.553 1.00 53.01 H new ATOM 0 HD2 ARG A 29 8.246 3.201 -1.167 1.00 53.01 H new ATOM 0 HD3 ARG A 29 6.850 2.236 -0.730 1.00 53.01 H new ATOM 0 HE ARG A 29 8.810 1.364 1.038 1.00 41.51 H new ATOM 0 HH11 ARG A 29 7.432 4.531 0.266 1.00 74.34 H new ATOM 0 HH12 ARG A 29 7.736 5.178 1.881 1.00 74.34 H new ATOM 0 HH21 ARG A 29 9.245 2.230 3.088 1.00 53.45 H new ATOM 0 HH22 ARG A 29 8.757 3.885 3.470 1.00 53.45 H new ATOM 387 N ASN A 30 7.073 -2.004 -3.288 1.00 72.23 N ATOM 388 CA ASN A 30 7.330 -2.760 -4.469 1.00 45.32 C ATOM 389 C ASN A 30 6.537 -4.017 -4.320 1.00 23.53 C ATOM 390 O ASN A 30 6.808 -5.052 -4.930 1.00 5.31 O ATOM 391 CB ASN A 30 8.826 -3.084 -4.504 1.00 53.04 C ATOM 392 CG ASN A 30 9.308 -3.829 -3.254 1.00 45.24 C ATOM 393 OD1 ASN A 30 9.658 -3.217 -2.249 1.00 13.12 O ATOM 394 ND2 ASN A 30 9.340 -5.133 -3.306 1.00 1.41 N ATOM 0 H ASN A 30 7.325 -2.499 -2.433 1.00 72.23 H new ATOM 0 HA ASN A 30 7.061 -2.232 -5.384 1.00 45.32 H new ATOM 0 HB2 ASN A 30 9.041 -3.688 -5.385 1.00 53.04 H new ATOM 0 HB3 ASN A 30 9.390 -2.157 -4.608 1.00 53.04 H new ATOM 0 HD21 ASN A 30 9.661 -5.668 -2.499 1.00 1.41 H new ATOM 0 HD22 ASN A 30 9.044 -5.617 -4.153 1.00 1.41 H new