USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 360 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 1 GLY N :NH3+ -131:sc= 0.00763 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0435 X(o=-0.043,f=-0.034) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.423 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= -1.62! (180deg=-3.02!) USER MOD Single : A 9 TYR OH : rot 63:sc= 0.0745 USER MOD Single : A 10 TYR OH : rot 19:sc= 1.14 USER MOD Single : A 19 HIS : no HD1:sc= -15! C(o=-15!,f=-22!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -2.71 K(o=-2.7,f=-12!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 130:sc= -0.106 USER MOD Single : A 39 LYS NZ :NH3+ 143:sc= -2.54! (180deg=-7.81!) USER MOD Single : A 42 LYS NZ :NH3+ 165:sc= -0.0205 (180deg=-0.403) USER MOD Single : A 43 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00137) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.151 -9.243 1.610 1.00 62.31 N ATOM 2 CA GLY A 1 1.476 -9.485 0.214 1.00 32.44 C ATOM 3 C GLY A 1 1.408 -8.190 -0.597 1.00 4.01 C ATOM 4 O GLY A 1 1.840 -7.137 -0.129 1.00 73.33 O ATOM 0 H1 GLY A 1 1.874 -9.682 2.216 1.00 62.31 H new ATOM 0 H2 GLY A 1 1.125 -8.219 1.788 1.00 62.31 H new ATOM 0 H3 GLY A 1 0.221 -9.655 1.826 1.00 62.31 H new ATOM 0 HA2 GLY A 1 2.475 -9.913 0.139 1.00 32.44 H new ATOM 0 HA3 GLY A 1 0.783 -10.216 -0.203 1.00 32.44 H new ATOM 8 N ILE A 2 0.864 -8.310 -1.799 1.00 12.22 N ATOM 9 CA ILE A 2 0.734 -7.161 -2.680 1.00 24.44 C ATOM 10 C ILE A 2 -0.434 -7.390 -3.641 1.00 23.51 C ATOM 11 O ILE A 2 -0.529 -8.445 -4.268 1.00 2.53 O ATOM 12 CB ILE A 2 2.062 -6.873 -3.383 1.00 22.21 C ATOM 13 CG1 ILE A 2 2.562 -8.107 -4.138 1.00 12.22 C ATOM 14 CG2 ILE A 2 3.104 -6.346 -2.394 1.00 15.13 C ATOM 15 CD1 ILE A 2 3.929 -7.845 -4.772 1.00 42.11 C ATOM 0 H ILE A 2 0.508 -9.185 -2.184 1.00 12.22 H new ATOM 0 HA ILE A 2 0.503 -6.264 -2.105 1.00 24.44 H new ATOM 0 HB ILE A 2 1.894 -6.089 -4.122 1.00 22.21 H new ATOM 0 HG12 ILE A 2 2.630 -8.953 -3.454 1.00 12.22 H new ATOM 0 HG13 ILE A 2 1.844 -8.380 -4.912 1.00 12.22 H new ATOM 0 HG21 ILE A 2 4.038 -6.150 -2.920 1.00 15.13 H new ATOM 0 HG22 ILE A 2 2.742 -5.423 -1.941 1.00 15.13 H new ATOM 0 HG23 ILE A 2 3.275 -7.089 -1.615 1.00 15.13 H new ATOM 0 HD11 ILE A 2 4.261 -8.738 -5.302 1.00 42.11 H new ATOM 0 HD12 ILE A 2 3.852 -7.014 -5.473 1.00 42.11 H new ATOM 0 HD13 ILE A 2 4.650 -7.596 -3.993 1.00 42.11 H new ATOM 27 N ILE A 3 -1.293 -6.386 -3.727 1.00 34.02 N ATOM 28 CA ILE A 3 -2.451 -6.465 -4.601 1.00 53.31 C ATOM 29 C ILE A 3 -2.267 -5.498 -5.773 1.00 30.04 C ATOM 30 O ILE A 3 -3.244 -5.025 -6.351 1.00 40.03 O ATOM 31 CB ILE A 3 -3.739 -6.231 -3.808 1.00 25.23 C ATOM 32 CG1 ILE A 3 -3.850 -4.772 -3.360 1.00 24.42 C ATOM 33 CG2 ILE A 3 -3.840 -7.202 -2.629 1.00 50.04 C ATOM 34 CD1 ILE A 3 -5.086 -4.106 -3.965 1.00 53.55 C ATOM 0 H ILE A 3 -1.211 -5.513 -3.206 1.00 34.02 H new ATOM 0 HA ILE A 3 -2.541 -7.466 -5.023 1.00 53.31 H new ATOM 0 HB ILE A 3 -4.586 -6.431 -4.464 1.00 25.23 H new ATOM 0 HG12 ILE A 3 -3.903 -4.725 -2.272 1.00 24.42 H new ATOM 0 HG13 ILE A 3 -2.955 -4.227 -3.660 1.00 24.42 H new ATOM 0 HG21 ILE A 3 -4.764 -7.015 -2.082 1.00 50.04 H new ATOM 0 HG22 ILE A 3 -3.839 -8.227 -3.001 1.00 50.04 H new ATOM 0 HG23 ILE A 3 -2.989 -7.057 -1.964 1.00 50.04 H new ATOM 0 HD11 ILE A 3 -5.141 -3.070 -3.631 1.00 53.55 H new ATOM 0 HD12 ILE A 3 -5.018 -4.133 -5.053 1.00 53.55 H new ATOM 0 HD13 ILE A 3 -5.981 -4.639 -3.644 1.00 53.55 H new ATOM 46 N ASN A 4 -1.008 -5.233 -6.087 1.00 64.33 N ATOM 47 CA ASN A 4 -0.683 -4.331 -7.179 1.00 63.53 C ATOM 48 C ASN A 4 0.410 -4.960 -8.047 1.00 33.44 C ATOM 49 O ASN A 4 1.582 -4.608 -7.927 1.00 0.12 O ATOM 50 CB ASN A 4 -0.157 -2.995 -6.652 1.00 62.01 C ATOM 51 CG ASN A 4 -1.143 -2.370 -5.663 1.00 44.41 C ATOM 52 OD1 ASN A 4 -2.247 -1.982 -6.008 1.00 63.05 O ATOM 53 ND2 ASN A 4 -0.684 -2.293 -4.417 1.00 63.12 N ATOM 0 H ASN A 4 -0.200 -5.627 -5.604 1.00 64.33 H new ATOM 0 HA ASN A 4 -1.592 -4.159 -7.755 1.00 63.53 H new ATOM 0 HB2 ASN A 4 0.806 -3.146 -6.165 1.00 62.01 H new ATOM 0 HB3 ASN A 4 0.011 -2.312 -7.485 1.00 62.01 H new ATOM 0 HD21 ASN A 4 -1.267 -1.890 -3.683 1.00 63.12 H new ATOM 0 HD22 ASN A 4 0.250 -2.637 -4.196 1.00 63.12 H new ATOM 60 N THR A 5 -0.014 -5.881 -8.900 1.00 42.45 N ATOM 61 CA THR A 5 0.914 -6.562 -9.787 1.00 53.15 C ATOM 62 C THR A 5 0.181 -7.089 -11.022 1.00 72.35 C ATOM 63 O THR A 5 -0.974 -7.505 -10.933 1.00 44.35 O ATOM 64 CB THR A 5 1.617 -7.658 -8.984 1.00 43.24 C ATOM 65 OG1 THR A 5 2.342 -8.395 -9.965 1.00 25.24 O ATOM 66 CG2 THR A 5 0.637 -8.677 -8.401 1.00 71.31 C ATOM 0 H THR A 5 -0.987 -6.171 -8.996 1.00 42.45 H new ATOM 0 HA THR A 5 1.674 -5.878 -10.166 1.00 53.15 H new ATOM 0 HB THR A 5 2.191 -7.205 -8.176 1.00 43.24 H new ATOM 0 HG1 THR A 5 2.830 -9.126 -9.531 1.00 25.24 H new ATOM 0 HG21 THR A 5 1.188 -9.432 -7.841 1.00 71.31 H new ATOM 0 HG22 THR A 5 -0.062 -8.170 -7.736 1.00 71.31 H new ATOM 0 HG23 THR A 5 0.086 -9.156 -9.210 1.00 71.31 H new ATOM 74 N LEU A 6 0.882 -7.055 -12.146 1.00 74.44 N ATOM 75 CA LEU A 6 0.312 -7.525 -13.398 1.00 51.30 C ATOM 76 C LEU A 6 -0.524 -8.779 -13.134 1.00 42.14 C ATOM 77 O LEU A 6 -0.102 -9.666 -12.394 1.00 12.35 O ATOM 78 CB LEU A 6 1.410 -7.726 -14.444 1.00 71.03 C ATOM 79 CG LEU A 6 2.215 -9.022 -14.331 1.00 4.15 C ATOM 80 CD1 LEU A 6 2.873 -9.140 -12.954 1.00 53.21 C ATOM 81 CD2 LEU A 6 1.346 -10.238 -14.657 1.00 22.14 C ATOM 0 H LEU A 6 1.839 -6.709 -12.216 1.00 74.44 H new ATOM 0 HA LEU A 6 -0.361 -6.776 -13.816 1.00 51.30 H new ATOM 0 HB2 LEU A 6 0.953 -7.691 -15.433 1.00 71.03 H new ATOM 0 HB3 LEU A 6 2.101 -6.886 -14.382 1.00 71.03 H new ATOM 0 HG LEU A 6 3.016 -8.992 -15.070 1.00 4.15 H new ATOM 0 HD11 LEU A 6 3.439 -10.070 -12.900 1.00 53.21 H new ATOM 0 HD12 LEU A 6 3.545 -8.296 -12.799 1.00 53.21 H new ATOM 0 HD13 LEU A 6 2.104 -9.138 -12.182 1.00 53.21 H new ATOM 0 HD21 LEU A 6 1.943 -11.146 -14.569 1.00 22.14 H new ATOM 0 HD22 LEU A 6 0.509 -10.285 -13.960 1.00 22.14 H new ATOM 0 HD23 LEU A 6 0.966 -10.151 -15.675 1.00 22.14 H new ATOM 93 N GLN A 7 -1.694 -8.813 -13.755 1.00 64.15 N ATOM 94 CA GLN A 7 -2.592 -9.944 -13.597 1.00 52.13 C ATOM 95 C GLN A 7 -2.928 -10.550 -14.961 1.00 61.04 C ATOM 96 O GLN A 7 -2.744 -11.747 -15.175 1.00 31.32 O ATOM 97 CB GLN A 7 -3.864 -9.534 -12.852 1.00 3.23 C ATOM 98 CG GLN A 7 -4.637 -10.763 -12.369 1.00 41.31 C ATOM 99 CD GLN A 7 -5.668 -10.379 -11.306 1.00 0.02 C ATOM 100 OE1 GLN A 7 -6.703 -9.799 -11.589 1.00 12.43 O ATOM 101 NE2 GLN A 7 -5.329 -10.734 -10.070 1.00 25.51 N ATOM 0 H GLN A 7 -2.041 -8.075 -14.368 1.00 64.15 H new ATOM 0 HA GLN A 7 -2.087 -10.702 -12.998 1.00 52.13 H new ATOM 0 HB2 GLN A 7 -3.604 -8.906 -12.000 1.00 3.23 H new ATOM 0 HB3 GLN A 7 -4.497 -8.936 -13.508 1.00 3.23 H new ATOM 0 HG2 GLN A 7 -5.139 -11.236 -13.213 1.00 41.31 H new ATOM 0 HG3 GLN A 7 -3.942 -11.496 -11.959 1.00 41.31 H new ATOM 0 HE21 GLN A 7 -4.447 -11.218 -9.902 1.00 25.51 H new ATOM 0 HE22 GLN A 7 -5.951 -10.523 -9.290 1.00 25.51 H new ATOM 110 N LYS A 8 -3.414 -9.695 -15.849 1.00 73.54 N ATOM 111 CA LYS A 8 -3.777 -10.132 -17.187 1.00 54.20 C ATOM 112 C LYS A 8 -4.527 -9.005 -17.901 1.00 3.24 C ATOM 113 O LYS A 8 -3.932 -8.246 -18.665 1.00 14.24 O ATOM 114 CB LYS A 8 -4.556 -11.447 -17.128 1.00 72.55 C ATOM 115 CG LYS A 8 -5.414 -11.521 -15.864 1.00 22.15 C ATOM 116 CD LYS A 8 -6.880 -11.785 -16.210 1.00 75.21 C ATOM 117 CE LYS A 8 -7.807 -10.872 -15.404 1.00 71.45 C ATOM 118 NZ LYS A 8 -9.091 -10.681 -16.115 1.00 14.43 N ATOM 0 H LYS A 8 -3.565 -8.702 -15.669 1.00 73.54 H new ATOM 0 HA LYS A 8 -2.883 -10.343 -17.774 1.00 54.20 H new ATOM 0 HB2 LYS A 8 -5.192 -11.537 -18.009 1.00 72.55 H new ATOM 0 HB3 LYS A 8 -3.861 -12.286 -17.150 1.00 72.55 H new ATOM 0 HG2 LYS A 8 -5.042 -12.313 -15.214 1.00 22.15 H new ATOM 0 HG3 LYS A 8 -5.330 -10.587 -15.309 1.00 22.15 H new ATOM 0 HD2 LYS A 8 -7.041 -11.623 -17.276 1.00 75.21 H new ATOM 0 HD3 LYS A 8 -7.123 -12.828 -16.006 1.00 75.21 H new ATOM 0 HE2 LYS A 8 -7.990 -11.306 -14.421 1.00 71.45 H new ATOM 0 HE3 LYS A 8 -7.327 -9.907 -15.242 1.00 71.45 H new ATOM 0 HZ1 LYS A 8 -9.514 -9.775 -15.830 1.00 14.43 H new ATOM 0 HZ2 LYS A 8 -8.922 -10.677 -17.141 1.00 14.43 H new ATOM 0 HZ3 LYS A 8 -9.740 -11.457 -15.874 1.00 14.43 H new ATOM 132 N TYR A 9 -5.821 -8.931 -17.626 1.00 62.20 N ATOM 133 CA TYR A 9 -6.658 -7.910 -18.232 1.00 44.42 C ATOM 134 C TYR A 9 -5.947 -6.555 -18.244 1.00 42.34 C ATOM 135 O TYR A 9 -6.268 -5.689 -19.057 1.00 5.20 O ATOM 136 CB TYR A 9 -7.905 -7.810 -17.352 1.00 51.43 C ATOM 137 CG TYR A 9 -7.659 -7.142 -15.998 1.00 15.31 C ATOM 138 CD1 TYR A 9 -6.576 -7.517 -15.230 1.00 3.21 C ATOM 139 CD2 TYR A 9 -8.521 -6.164 -15.544 1.00 75.21 C ATOM 140 CE1 TYR A 9 -6.344 -6.888 -13.955 1.00 75.22 C ATOM 141 CE2 TYR A 9 -8.290 -5.536 -14.269 1.00 52.44 C ATOM 142 CZ TYR A 9 -7.213 -5.929 -13.538 1.00 11.51 C ATOM 143 OH TYR A 9 -6.995 -5.335 -12.334 1.00 3.20 O ATOM 0 H TYR A 9 -6.310 -9.562 -16.991 1.00 62.20 H new ATOM 0 HA TYR A 9 -6.894 -8.170 -19.264 1.00 44.42 H new ATOM 0 HB2 TYR A 9 -8.671 -7.250 -17.888 1.00 51.43 H new ATOM 0 HB3 TYR A 9 -8.300 -8.812 -17.185 1.00 51.43 H new ATOM 0 HD1 TYR A 9 -5.902 -8.282 -15.585 1.00 3.21 H new ATOM 0 HD2 TYR A 9 -9.369 -5.870 -16.145 1.00 75.21 H new ATOM 0 HE1 TYR A 9 -5.499 -7.172 -13.345 1.00 75.22 H new ATOM 0 HE2 TYR A 9 -8.957 -4.770 -13.902 1.00 52.44 H new ATOM 0 HH TYR A 9 -6.143 -4.851 -12.357 1.00 3.20 H new ATOM 153 N TYR A 10 -4.995 -6.414 -17.334 1.00 3.31 N ATOM 154 CA TYR A 10 -4.236 -5.179 -17.230 1.00 2.03 C ATOM 155 C TYR A 10 -2.781 -5.460 -16.847 1.00 13.10 C ATOM 156 O TYR A 10 -2.066 -4.560 -16.409 1.00 61.14 O ATOM 157 CB TYR A 10 -4.898 -4.370 -16.112 1.00 64.32 C ATOM 158 CG TYR A 10 -4.316 -4.637 -14.723 1.00 24.13 C ATOM 159 CD1 TYR A 10 -3.852 -5.896 -14.399 1.00 33.25 C ATOM 160 CD2 TYR A 10 -4.254 -3.619 -13.793 1.00 42.22 C ATOM 161 CE1 TYR A 10 -3.305 -6.147 -13.091 1.00 24.33 C ATOM 162 CE2 TYR A 10 -3.706 -3.870 -12.485 1.00 50.14 C ATOM 163 CZ TYR A 10 -3.258 -5.122 -12.199 1.00 14.33 C ATOM 164 OH TYR A 10 -2.741 -5.359 -10.963 1.00 51.15 O ATOM 0 H TYR A 10 -4.732 -7.134 -16.662 1.00 3.31 H new ATOM 0 HA TYR A 10 -4.232 -4.650 -18.183 1.00 2.03 H new ATOM 0 HB2 TYR A 10 -4.799 -3.308 -16.338 1.00 64.32 H new ATOM 0 HB3 TYR A 10 -5.964 -4.595 -16.097 1.00 64.32 H new ATOM 0 HD1 TYR A 10 -3.899 -6.693 -15.127 1.00 33.25 H new ATOM 0 HD2 TYR A 10 -4.617 -2.634 -14.046 1.00 42.22 H new ATOM 0 HE1 TYR A 10 -2.940 -7.128 -12.824 1.00 24.33 H new ATOM 0 HE2 TYR A 10 -3.652 -3.082 -11.748 1.00 50.14 H new ATOM 0 HH TYR A 10 -2.204 -6.178 -10.985 1.00 51.15 H new ATOM 174 N CYS A 11 -2.387 -6.712 -17.026 1.00 31.12 N ATOM 175 CA CYS A 11 -1.031 -7.123 -16.705 1.00 2.13 C ATOM 176 C CYS A 11 -0.064 -6.110 -17.321 1.00 64.41 C ATOM 177 O CYS A 11 0.202 -6.152 -18.521 1.00 41.54 O ATOM 178 CB CYS A 11 -0.744 -8.549 -17.180 1.00 51.32 C ATOM 179 SG CYS A 11 0.970 -8.837 -17.753 1.00 10.52 S ATOM 0 H CYS A 11 -2.983 -7.456 -17.389 1.00 31.12 H new ATOM 0 HA CYS A 11 -0.899 -7.138 -15.623 1.00 2.13 H new ATOM 0 HB2 CYS A 11 -0.960 -9.239 -16.364 1.00 51.32 H new ATOM 0 HB3 CYS A 11 -1.429 -8.791 -17.992 1.00 51.32 H new ATOM 184 N ARG A 12 0.437 -5.225 -16.472 1.00 33.13 N ATOM 185 CA ARG A 12 1.369 -4.204 -16.918 1.00 12.41 C ATOM 186 C ARG A 12 2.778 -4.786 -17.036 1.00 25.51 C ATOM 187 O ARG A 12 2.942 -5.981 -17.280 1.00 53.25 O ATOM 188 CB ARG A 12 1.393 -3.020 -15.949 1.00 43.54 C ATOM 189 CG ARG A 12 2.178 -3.364 -14.682 1.00 22.11 C ATOM 190 CD ARG A 12 1.366 -3.035 -13.428 1.00 2.43 C ATOM 191 NE ARG A 12 2.225 -2.353 -12.433 1.00 60.53 N ATOM 192 CZ ARG A 12 1.776 -1.836 -11.282 1.00 31.02 C ATOM 193 NH1 ARG A 12 0.475 -1.919 -10.972 1.00 52.25 N ATOM 194 NH2 ARG A 12 2.628 -1.236 -10.439 1.00 51.35 N ATOM 0 H ARG A 12 0.215 -5.194 -15.477 1.00 33.13 H new ATOM 0 HA ARG A 12 1.035 -3.854 -17.894 1.00 12.41 H new ATOM 0 HB2 ARG A 12 1.844 -2.156 -16.437 1.00 43.54 H new ATOM 0 HB3 ARG A 12 0.373 -2.741 -15.685 1.00 43.54 H new ATOM 0 HG2 ARG A 12 2.435 -4.423 -14.686 1.00 22.11 H new ATOM 0 HG3 ARG A 12 3.116 -2.808 -14.669 1.00 22.11 H new ATOM 0 HD2 ARG A 12 0.521 -2.398 -13.689 1.00 2.43 H new ATOM 0 HD3 ARG A 12 0.955 -3.950 -13.000 1.00 2.43 H new ATOM 0 HE ARG A 12 3.221 -2.272 -12.637 1.00 60.53 H new ATOM 0 HH11 ARG A 12 -0.174 -2.376 -11.613 1.00 52.25 H new ATOM 0 HH12 ARG A 12 0.133 -1.525 -10.095 1.00 52.25 H new ATOM 0 HH21 ARG A 12 3.619 -1.173 -10.674 1.00 51.35 H new ATOM 0 HH22 ARG A 12 2.286 -0.842 -9.562 1.00 51.35 H new ATOM 208 N VAL A 13 3.761 -3.916 -16.857 1.00 21.15 N ATOM 209 CA VAL A 13 5.152 -4.330 -16.940 1.00 14.52 C ATOM 210 C VAL A 13 5.511 -4.605 -18.401 1.00 75.24 C ATOM 211 O VAL A 13 4.743 -5.238 -19.124 1.00 75.31 O ATOM 212 CB VAL A 13 5.395 -5.533 -16.027 1.00 63.11 C ATOM 213 CG1 VAL A 13 6.892 -5.816 -15.881 1.00 73.42 C ATOM 214 CG2 VAL A 13 4.740 -5.326 -14.660 1.00 5.20 C ATOM 0 H VAL A 13 3.622 -2.926 -16.655 1.00 21.15 H new ATOM 0 HA VAL A 13 5.809 -3.535 -16.588 1.00 14.52 H new ATOM 0 HB VAL A 13 4.932 -6.404 -16.491 1.00 63.11 H new ATOM 0 HG11 VAL A 13 7.038 -6.676 -15.227 1.00 73.42 H new ATOM 0 HG12 VAL A 13 7.319 -6.029 -16.861 1.00 73.42 H new ATOM 0 HG13 VAL A 13 7.387 -4.945 -15.451 1.00 73.42 H new ATOM 0 HG21 VAL A 13 4.928 -6.196 -14.031 1.00 5.20 H new ATOM 0 HG22 VAL A 13 5.159 -4.438 -14.186 1.00 5.20 H new ATOM 0 HG23 VAL A 13 3.665 -5.196 -14.787 1.00 5.20 H new ATOM 224 N ARG A 14 6.678 -4.116 -18.793 1.00 71.21 N ATOM 225 CA ARG A 14 7.148 -4.302 -20.155 1.00 50.04 C ATOM 226 C ARG A 14 6.550 -3.234 -21.074 1.00 30.15 C ATOM 227 O ARG A 14 6.424 -3.446 -22.278 1.00 73.45 O ATOM 228 CB ARG A 14 6.772 -5.688 -20.684 1.00 12.34 C ATOM 229 CG ARG A 14 7.932 -6.311 -21.463 1.00 53.32 C ATOM 230 CD ARG A 14 9.211 -6.325 -20.624 1.00 42.23 C ATOM 231 NE ARG A 14 10.152 -5.295 -21.118 1.00 53.45 N ATOM 232 CZ ARG A 14 11.388 -5.112 -20.635 1.00 20.21 C ATOM 233 NH1 ARG A 14 11.840 -5.890 -19.642 1.00 4.43 N ATOM 234 NH2 ARG A 14 12.172 -4.152 -21.145 1.00 20.34 N ATOM 0 H ARG A 14 7.312 -3.591 -18.191 1.00 71.21 H new ATOM 0 HA ARG A 14 8.234 -4.212 -20.145 1.00 50.04 H new ATOM 0 HB2 ARG A 14 6.498 -6.337 -19.852 1.00 12.34 H new ATOM 0 HB3 ARG A 14 5.897 -5.610 -21.329 1.00 12.34 H new ATOM 0 HG2 ARG A 14 7.673 -7.329 -21.755 1.00 53.32 H new ATOM 0 HG3 ARG A 14 8.101 -5.749 -22.381 1.00 53.32 H new ATOM 0 HD2 ARG A 14 8.971 -6.138 -19.577 1.00 42.23 H new ATOM 0 HD3 ARG A 14 9.677 -7.309 -20.673 1.00 42.23 H new ATOM 0 HE ARG A 14 9.840 -4.686 -21.874 1.00 53.45 H new ATOM 0 HH11 ARG A 14 11.243 -6.621 -19.255 1.00 4.43 H new ATOM 0 HH12 ARG A 14 12.781 -5.751 -19.274 1.00 4.43 H new ATOM 0 HH21 ARG A 14 11.828 -3.560 -21.901 1.00 20.34 H new ATOM 0 HH22 ARG A 14 13.113 -4.013 -20.777 1.00 20.34 H new ATOM 248 N GLY A 15 6.198 -2.109 -20.469 1.00 32.12 N ATOM 249 CA GLY A 15 5.616 -1.008 -21.217 1.00 1.40 C ATOM 250 C GLY A 15 4.278 -1.413 -21.839 1.00 20.15 C ATOM 251 O GLY A 15 4.238 -2.231 -22.756 1.00 44.14 O ATOM 0 H GLY A 15 6.305 -1.936 -19.469 1.00 32.12 H new ATOM 0 HA2 GLY A 15 5.470 -0.153 -20.557 1.00 1.40 H new ATOM 0 HA3 GLY A 15 6.305 -0.692 -22.001 1.00 1.40 H new ATOM 255 N ALA A 16 3.215 -0.822 -21.313 1.00 72.33 N ATOM 256 CA ALA A 16 1.878 -1.112 -21.805 1.00 45.21 C ATOM 257 C ALA A 16 1.570 -2.595 -21.589 1.00 1.44 C ATOM 258 O ALA A 16 2.455 -3.441 -21.711 1.00 14.41 O ATOM 259 CB ALA A 16 1.776 -0.704 -23.276 1.00 42.31 C ATOM 0 H ALA A 16 3.252 -0.144 -20.552 1.00 72.33 H new ATOM 0 HA ALA A 16 1.133 -0.537 -21.254 1.00 45.21 H new ATOM 0 HB1 ALA A 16 0.774 -0.921 -23.645 1.00 42.31 H new ATOM 0 HB2 ALA A 16 1.975 0.363 -23.372 1.00 42.31 H new ATOM 0 HB3 ALA A 16 2.507 -1.263 -23.860 1.00 42.31 H new ATOM 265 N ILE A 17 0.313 -2.864 -21.271 1.00 35.44 N ATOM 266 CA ILE A 17 -0.124 -4.230 -21.036 1.00 24.41 C ATOM 267 C ILE A 17 -0.045 -5.018 -22.345 1.00 70.40 C ATOM 268 O ILE A 17 0.829 -4.767 -23.173 1.00 71.23 O ATOM 269 CB ILE A 17 -1.511 -4.247 -20.391 1.00 2.44 C ATOM 270 CG1 ILE A 17 -2.608 -4.085 -21.445 1.00 22.01 C ATOM 271 CG2 ILE A 17 -1.615 -3.191 -19.288 1.00 51.44 C ATOM 272 CD1 ILE A 17 -3.533 -2.917 -21.099 1.00 0.41 C ATOM 0 H ILE A 17 -0.418 -2.159 -21.170 1.00 35.44 H new ATOM 0 HA ILE A 17 0.538 -4.724 -20.325 1.00 24.41 H new ATOM 0 HB ILE A 17 -1.658 -5.220 -19.921 1.00 2.44 H new ATOM 0 HG12 ILE A 17 -2.156 -3.918 -22.423 1.00 22.01 H new ATOM 0 HG13 ILE A 17 -3.189 -5.005 -21.515 1.00 22.01 H new ATOM 0 HG21 ILE A 17 -2.611 -3.224 -18.846 1.00 51.44 H new ATOM 0 HG22 ILE A 17 -0.869 -3.393 -18.519 1.00 51.44 H new ATOM 0 HG23 ILE A 17 -1.439 -2.203 -19.713 1.00 51.44 H new ATOM 0 HD11 ILE A 17 -4.304 -2.824 -21.864 1.00 0.41 H new ATOM 0 HD12 ILE A 17 -4.002 -3.098 -20.132 1.00 0.41 H new ATOM 0 HD13 ILE A 17 -2.953 -1.995 -21.054 1.00 0.41 H new ATOM 284 N CYS A 18 -0.970 -5.955 -22.491 1.00 32.51 N ATOM 285 CA CYS A 18 -1.017 -6.782 -23.685 1.00 43.32 C ATOM 286 C CYS A 18 -0.590 -5.925 -24.879 1.00 32.10 C ATOM 287 O CYS A 18 -0.883 -4.731 -24.927 1.00 21.31 O ATOM 288 CB CYS A 18 -2.401 -7.400 -23.892 1.00 0.21 C ATOM 289 SG CYS A 18 -3.667 -6.248 -24.540 1.00 64.12 S ATOM 0 H CYS A 18 -1.693 -6.160 -21.802 1.00 32.51 H new ATOM 0 HA CYS A 18 -0.330 -7.621 -23.576 1.00 43.32 H new ATOM 0 HB2 CYS A 18 -2.309 -8.241 -24.580 1.00 0.21 H new ATOM 0 HB3 CYS A 18 -2.749 -7.803 -22.941 1.00 0.21 H new ATOM 294 N HIS A 19 0.095 -6.568 -25.813 1.00 54.13 N ATOM 295 CA HIS A 19 0.564 -5.880 -27.004 1.00 4.33 C ATOM 296 C HIS A 19 -0.606 -5.156 -27.673 1.00 64.15 C ATOM 297 O HIS A 19 -1.698 -5.710 -27.790 1.00 42.41 O ATOM 298 CB HIS A 19 1.279 -6.850 -27.946 1.00 72.51 C ATOM 299 CG HIS A 19 1.860 -6.196 -29.177 1.00 34.11 C ATOM 300 ND1 HIS A 19 1.136 -5.328 -29.977 1.00 24.35 N ATOM 301 CD2 HIS A 19 3.100 -6.291 -29.735 1.00 44.14 C ATOM 302 CE1 HIS A 19 1.916 -4.926 -30.969 1.00 43.01 C ATOM 303 NE2 HIS A 19 3.133 -5.524 -30.818 1.00 71.12 N ATOM 0 H HIS A 19 0.337 -7.558 -25.769 1.00 54.13 H new ATOM 0 HA HIS A 19 1.301 -5.126 -26.726 1.00 4.33 H new ATOM 0 HB2 HIS A 19 2.080 -7.347 -27.399 1.00 72.51 H new ATOM 0 HB3 HIS A 19 0.576 -7.624 -28.256 1.00 72.51 H new ATOM 0 HD2 HIS A 19 3.917 -6.889 -29.360 1.00 44.14 H new ATOM 0 HE1 HIS A 19 1.638 -4.244 -31.759 1.00 43.01 H new ATOM 0 HE2 HIS A 19 3.936 -5.402 -31.435 1.00 71.12 H new ATOM 312 N PRO A 20 -0.330 -3.897 -28.107 1.00 61.03 N ATOM 313 CA PRO A 20 -1.347 -3.092 -28.762 1.00 45.34 C ATOM 314 C PRO A 20 -1.586 -3.570 -30.196 1.00 21.53 C ATOM 315 O PRO A 20 -0.644 -3.938 -30.897 1.00 13.42 O ATOM 316 CB PRO A 20 -0.825 -1.666 -28.692 1.00 1.14 C ATOM 317 CG PRO A 20 0.666 -1.781 -28.419 1.00 1.52 C ATOM 318 CD PRO A 20 0.952 -3.209 -27.986 1.00 62.23 C ATOM 0 HA PRO A 20 -2.321 -3.171 -28.279 1.00 45.34 H new ATOM 0 HB2 PRO A 20 -1.011 -1.136 -29.626 1.00 1.14 H new ATOM 0 HB3 PRO A 20 -1.325 -1.105 -27.902 1.00 1.14 H new ATOM 0 HG2 PRO A 20 1.238 -1.531 -29.313 1.00 1.52 H new ATOM 0 HG3 PRO A 20 0.967 -1.079 -27.641 1.00 1.52 H new ATOM 0 HD2 PRO A 20 1.710 -3.670 -28.619 1.00 62.23 H new ATOM 0 HD3 PRO A 20 1.326 -3.245 -26.963 1.00 62.23 H new ATOM 326 N VAL A 21 -2.851 -3.551 -30.589 1.00 11.14 N ATOM 327 CA VAL A 21 -3.226 -3.978 -31.926 1.00 32.33 C ATOM 328 C VAL A 21 -3.304 -5.506 -31.965 1.00 45.24 C ATOM 329 O VAL A 21 -4.328 -6.069 -32.346 1.00 35.42 O ATOM 330 CB VAL A 21 -2.249 -3.402 -32.953 1.00 31.34 C ATOM 331 CG1 VAL A 21 -2.859 -3.413 -34.356 1.00 11.44 C ATOM 332 CG2 VAL A 21 -1.807 -1.992 -32.557 1.00 64.03 C ATOM 0 H VAL A 21 -3.630 -3.246 -30.005 1.00 11.14 H new ATOM 0 HA VAL A 21 -4.213 -3.595 -32.187 1.00 32.33 H new ATOM 0 HB VAL A 21 -1.364 -4.038 -32.968 1.00 31.34 H new ATOM 0 HG11 VAL A 21 -2.144 -2.998 -35.067 1.00 11.44 H new ATOM 0 HG12 VAL A 21 -3.100 -4.437 -34.640 1.00 11.44 H new ATOM 0 HG13 VAL A 21 -3.768 -2.811 -34.362 1.00 11.44 H new ATOM 0 HG21 VAL A 21 -1.113 -1.605 -33.303 1.00 64.03 H new ATOM 0 HG22 VAL A 21 -2.679 -1.340 -32.500 1.00 64.03 H new ATOM 0 HG23 VAL A 21 -1.314 -2.025 -31.585 1.00 64.03 H new ATOM 342 N PHE A 22 -2.206 -6.132 -31.567 1.00 72.51 N ATOM 343 CA PHE A 22 -2.137 -7.584 -31.552 1.00 43.23 C ATOM 344 C PHE A 22 -0.948 -8.067 -30.719 1.00 70.43 C ATOM 345 O PHE A 22 -0.226 -7.261 -30.135 1.00 65.15 O ATOM 346 CB PHE A 22 -1.947 -8.037 -33.001 1.00 71.22 C ATOM 347 CG PHE A 22 -0.487 -8.062 -33.459 1.00 54.14 C ATOM 348 CD1 PHE A 22 0.413 -7.204 -32.909 1.00 53.41 C ATOM 349 CD2 PHE A 22 -0.090 -8.942 -34.417 1.00 71.10 C ATOM 350 CE1 PHE A 22 1.767 -7.227 -33.334 1.00 42.54 C ATOM 351 CE2 PHE A 22 1.264 -8.965 -34.842 1.00 45.14 C ATOM 352 CZ PHE A 22 2.165 -8.107 -34.292 1.00 54.41 C ATOM 0 H PHE A 22 -1.358 -5.661 -31.253 1.00 72.51 H new ATOM 0 HA PHE A 22 -3.046 -7.996 -31.113 1.00 43.23 H new ATOM 0 HB2 PHE A 22 -2.371 -9.034 -33.118 1.00 71.22 H new ATOM 0 HB3 PHE A 22 -2.511 -7.373 -33.656 1.00 71.22 H new ATOM 0 HD1 PHE A 22 0.098 -6.505 -32.149 1.00 53.41 H new ATOM 0 HD2 PHE A 22 -0.805 -9.623 -34.854 1.00 71.10 H new ATOM 0 HE1 PHE A 22 2.482 -6.546 -32.897 1.00 42.54 H new ATOM 0 HE2 PHE A 22 1.579 -9.664 -35.602 1.00 45.14 H new ATOM 0 HZ PHE A 22 3.195 -8.124 -34.616 1.00 54.41 H new ATOM 362 N CYS A 23 -0.782 -9.382 -30.691 1.00 0.43 N ATOM 363 CA CYS A 23 0.307 -9.982 -29.939 1.00 33.22 C ATOM 364 C CYS A 23 1.187 -10.768 -30.913 1.00 32.13 C ATOM 365 O CYS A 23 0.684 -11.555 -31.713 1.00 72.00 O ATOM 366 CB CYS A 23 -0.211 -10.863 -28.799 1.00 41.55 C ATOM 367 SG CYS A 23 0.997 -11.174 -27.461 1.00 1.45 S ATOM 0 H CYS A 23 -1.383 -10.048 -31.177 1.00 0.43 H new ATOM 0 HA CYS A 23 0.900 -9.200 -29.465 1.00 33.22 H new ATOM 0 HB2 CYS A 23 -1.096 -10.393 -28.369 1.00 41.55 H new ATOM 0 HB3 CYS A 23 -0.528 -11.820 -29.213 1.00 41.55 H new ATOM 372 N PRO A 24 2.520 -10.521 -30.810 1.00 23.21 N ATOM 373 CA PRO A 24 3.475 -11.197 -31.672 1.00 1.40 C ATOM 374 C PRO A 24 3.675 -12.650 -31.236 1.00 44.50 C ATOM 375 O PRO A 24 2.776 -13.258 -30.658 1.00 52.41 O ATOM 376 CB PRO A 24 4.746 -10.368 -31.578 1.00 15.45 C ATOM 377 CG PRO A 24 4.605 -9.531 -30.316 1.00 73.40 C ATOM 378 CD PRO A 24 3.152 -9.596 -29.874 1.00 11.22 C ATOM 0 HA PRO A 24 3.135 -11.264 -32.705 1.00 1.40 H new ATOM 0 HB2 PRO A 24 5.627 -11.008 -31.526 1.00 15.45 H new ATOM 0 HB3 PRO A 24 4.864 -9.734 -32.456 1.00 15.45 H new ATOM 0 HG2 PRO A 24 5.260 -9.910 -29.531 1.00 73.40 H new ATOM 0 HG3 PRO A 24 4.900 -8.499 -30.507 1.00 73.40 H new ATOM 0 HD2 PRO A 24 3.066 -9.952 -28.847 1.00 11.22 H new ATOM 0 HD3 PRO A 24 2.683 -8.613 -29.911 1.00 11.22 H new ATOM 386 N ARG A 25 4.861 -13.164 -31.530 1.00 14.24 N ATOM 387 CA ARG A 25 5.191 -14.534 -31.175 1.00 15.20 C ATOM 388 C ARG A 25 6.561 -14.591 -30.496 1.00 75.22 C ATOM 389 O ARG A 25 7.374 -13.682 -30.654 1.00 71.11 O ATOM 390 CB ARG A 25 5.203 -15.435 -32.411 1.00 44.14 C ATOM 391 CG ARG A 25 3.878 -16.186 -32.556 1.00 65.30 C ATOM 392 CD ARG A 25 3.595 -16.520 -34.022 1.00 32.40 C ATOM 393 NE ARG A 25 3.117 -15.313 -34.733 1.00 32.53 N ATOM 394 CZ ARG A 25 2.863 -15.267 -36.048 1.00 20.24 C ATOM 395 NH1 ARG A 25 3.040 -16.360 -36.803 1.00 11.30 N ATOM 396 NH2 ARG A 25 2.432 -14.128 -36.607 1.00 63.32 N ATOM 0 H ARG A 25 5.604 -12.657 -32.010 1.00 14.24 H new ATOM 0 HA ARG A 25 4.426 -14.892 -30.486 1.00 15.20 H new ATOM 0 HB2 ARG A 25 5.383 -14.834 -33.302 1.00 44.14 H new ATOM 0 HB3 ARG A 25 6.023 -16.149 -32.337 1.00 44.14 H new ATOM 0 HG2 ARG A 25 3.910 -17.104 -31.970 1.00 65.30 H new ATOM 0 HG3 ARG A 25 3.066 -15.580 -32.154 1.00 65.30 H new ATOM 0 HD2 ARG A 25 4.499 -16.899 -34.498 1.00 32.40 H new ATOM 0 HD3 ARG A 25 2.847 -17.310 -34.086 1.00 32.40 H new ATOM 0 HE ARG A 25 2.972 -14.463 -34.188 1.00 32.53 H new ATOM 0 HH11 ARG A 25 3.368 -17.227 -36.377 1.00 11.30 H new ATOM 0 HH12 ARG A 25 2.847 -16.325 -37.804 1.00 11.30 H new ATOM 0 HH21 ARG A 25 2.297 -13.297 -36.032 1.00 63.32 H new ATOM 0 HH22 ARG A 25 2.239 -14.092 -37.608 1.00 63.32 H new ATOM 410 N ARG A 26 6.774 -15.669 -29.755 1.00 53.43 N ATOM 411 CA ARG A 26 8.031 -15.856 -29.052 1.00 22.41 C ATOM 412 C ARG A 26 8.138 -14.875 -27.883 1.00 54.54 C ATOM 413 O ARG A 26 9.052 -14.973 -27.067 1.00 10.04 O ATOM 414 CB ARG A 26 9.223 -15.653 -29.990 1.00 34.10 C ATOM 415 CG ARG A 26 9.015 -16.399 -31.310 1.00 14.41 C ATOM 416 CD ARG A 26 10.329 -16.999 -31.813 1.00 52.04 C ATOM 417 NE ARG A 26 10.282 -18.475 -31.713 1.00 42.21 N ATOM 418 CZ ARG A 26 11.127 -19.298 -32.348 1.00 44.02 C ATOM 419 NH1 ARG A 26 12.090 -18.795 -33.133 1.00 52.21 N ATOM 420 NH2 ARG A 26 11.010 -20.625 -32.198 1.00 43.54 N ATOM 0 H ARG A 26 6.097 -16.421 -29.627 1.00 53.43 H new ATOM 0 HA ARG A 26 8.050 -16.879 -28.675 1.00 22.41 H new ATOM 0 HB2 ARG A 26 9.359 -14.589 -30.187 1.00 34.10 H new ATOM 0 HB3 ARG A 26 10.134 -16.007 -29.508 1.00 34.10 H new ATOM 0 HG2 ARG A 26 8.279 -17.191 -31.172 1.00 14.41 H new ATOM 0 HG3 ARG A 26 8.613 -15.716 -32.058 1.00 14.41 H new ATOM 0 HD2 ARG A 26 10.502 -16.702 -32.847 1.00 52.04 H new ATOM 0 HD3 ARG A 26 11.163 -16.613 -31.227 1.00 52.04 H new ATOM 0 HE ARG A 26 9.561 -18.892 -31.124 1.00 42.21 H new ATOM 0 HH11 ARG A 26 12.180 -17.785 -33.247 1.00 52.21 H new ATOM 0 HH12 ARG A 26 12.733 -19.422 -33.616 1.00 52.21 H new ATOM 0 HH21 ARG A 26 10.278 -21.008 -31.600 1.00 43.54 H new ATOM 0 HH22 ARG A 26 11.653 -21.252 -32.682 1.00 43.54 H new ATOM 434 N TYR A 27 7.190 -13.950 -27.841 1.00 13.21 N ATOM 435 CA TYR A 27 7.165 -12.951 -26.786 1.00 4.11 C ATOM 436 C TYR A 27 7.330 -13.601 -25.411 1.00 32.51 C ATOM 437 O TYR A 27 8.444 -13.924 -25.002 1.00 2.42 O ATOM 438 CB TYR A 27 5.788 -12.290 -26.863 1.00 12.12 C ATOM 439 CG TYR A 27 4.663 -13.241 -27.276 1.00 63.42 C ATOM 440 CD1 TYR A 27 4.778 -14.594 -27.027 1.00 75.15 C ATOM 441 CD2 TYR A 27 3.535 -12.747 -27.898 1.00 34.01 C ATOM 442 CE1 TYR A 27 3.719 -15.490 -27.417 1.00 2.44 C ATOM 443 CE2 TYR A 27 2.476 -13.643 -28.287 1.00 42.40 C ATOM 444 CZ TYR A 27 2.621 -14.970 -28.027 1.00 53.32 C ATOM 445 OH TYR A 27 1.621 -15.815 -28.395 1.00 22.53 O ATOM 0 H TYR A 27 6.434 -13.871 -28.521 1.00 13.21 H new ATOM 0 HA TYR A 27 7.979 -12.237 -26.915 1.00 4.11 H new ATOM 0 HB2 TYR A 27 5.548 -11.860 -25.890 1.00 12.12 H new ATOM 0 HB3 TYR A 27 5.832 -11.465 -27.574 1.00 12.12 H new ATOM 0 HD1 TYR A 27 5.661 -14.981 -26.540 1.00 75.15 H new ATOM 0 HD2 TYR A 27 3.446 -11.689 -28.093 1.00 34.01 H new ATOM 0 HE1 TYR A 27 3.796 -16.551 -27.229 1.00 2.44 H new ATOM 0 HE2 TYR A 27 1.587 -13.269 -28.774 1.00 42.40 H new ATOM 0 HH TYR A 27 0.900 -15.304 -28.818 1.00 22.53 H new ATOM 455 N LYS A 28 6.203 -13.775 -24.735 1.00 63.45 N ATOM 456 CA LYS A 28 6.208 -14.382 -23.415 1.00 45.20 C ATOM 457 C LYS A 28 4.899 -14.045 -22.699 1.00 1.12 C ATOM 458 O LYS A 28 4.786 -12.997 -22.064 1.00 23.51 O ATOM 459 CB LYS A 28 7.459 -13.964 -22.639 1.00 21.53 C ATOM 460 CG LYS A 28 8.519 -15.068 -22.672 1.00 15.14 C ATOM 461 CD LYS A 28 9.921 -14.477 -22.829 1.00 0.15 C ATOM 462 CE LYS A 28 10.667 -14.474 -21.493 1.00 2.21 C ATOM 463 NZ LYS A 28 12.122 -14.639 -21.711 1.00 53.14 N ATOM 0 H LYS A 28 5.281 -13.506 -25.077 1.00 63.45 H new ATOM 0 HA LYS A 28 6.258 -15.468 -23.494 1.00 45.20 H new ATOM 0 HB2 LYS A 28 7.868 -13.049 -23.067 1.00 21.53 H new ATOM 0 HB3 LYS A 28 7.193 -13.741 -21.606 1.00 21.53 H new ATOM 0 HG2 LYS A 28 8.468 -15.654 -21.754 1.00 15.14 H new ATOM 0 HG3 LYS A 28 8.313 -15.750 -23.497 1.00 15.14 H new ATOM 0 HD2 LYS A 28 10.483 -15.055 -23.562 1.00 0.15 H new ATOM 0 HD3 LYS A 28 9.850 -13.459 -23.212 1.00 0.15 H new ATOM 0 HE2 LYS A 28 10.476 -13.540 -20.965 1.00 2.21 H new ATOM 0 HE3 LYS A 28 10.295 -15.279 -20.860 1.00 2.21 H new ATOM 0 HZ1 LYS A 28 12.613 -14.635 -20.794 1.00 53.14 H new ATOM 0 HZ2 LYS A 28 12.300 -15.542 -22.195 1.00 53.14 H new ATOM 0 HZ3 LYS A 28 12.476 -13.856 -22.297 1.00 53.14 H new ATOM 477 N GLN A 29 3.942 -14.953 -22.825 1.00 3.31 N ATOM 478 CA GLN A 29 2.645 -14.765 -22.198 1.00 22.04 C ATOM 479 C GLN A 29 2.816 -14.430 -20.715 1.00 3.24 C ATOM 480 O GLN A 29 3.410 -15.203 -19.964 1.00 42.24 O ATOM 481 CB GLN A 29 1.763 -16.001 -22.382 1.00 71.30 C ATOM 482 CG GLN A 29 0.296 -15.676 -22.094 1.00 51.23 C ATOM 483 CD GLN A 29 -0.030 -15.877 -20.613 1.00 1.51 C ATOM 484 OE1 GLN A 29 0.299 -15.065 -19.763 1.00 22.51 O ATOM 485 NE2 GLN A 29 -0.693 -16.999 -20.352 1.00 73.41 N ATOM 0 H GLN A 29 4.039 -15.821 -23.352 1.00 3.31 H new ATOM 0 HA GLN A 29 2.146 -13.927 -22.685 1.00 22.04 H new ATOM 0 HB2 GLN A 29 1.863 -16.375 -23.401 1.00 71.30 H new ATOM 0 HB3 GLN A 29 2.101 -16.795 -21.716 1.00 71.30 H new ATOM 0 HG2 GLN A 29 0.085 -14.645 -22.380 1.00 51.23 H new ATOM 0 HG3 GLN A 29 -0.347 -16.313 -22.701 1.00 51.23 H new ATOM 0 HE21 GLN A 29 -0.937 -17.635 -21.111 1.00 73.41 H new ATOM 0 HE22 GLN A 29 -0.957 -17.224 -19.393 1.00 73.41 H new ATOM 494 N ILE A 30 2.285 -13.277 -20.336 1.00 41.53 N ATOM 495 CA ILE A 30 2.372 -12.830 -18.956 1.00 54.44 C ATOM 496 C ILE A 30 1.015 -12.275 -18.519 1.00 13.54 C ATOM 497 O ILE A 30 0.903 -11.665 -17.456 1.00 40.33 O ATOM 498 CB ILE A 30 3.525 -11.839 -18.785 1.00 64.42 C ATOM 499 CG1 ILE A 30 4.862 -12.486 -19.153 1.00 23.31 C ATOM 500 CG2 ILE A 30 3.541 -11.255 -17.371 1.00 40.24 C ATOM 501 CD1 ILE A 30 5.666 -11.587 -20.095 1.00 32.33 C ATOM 0 H ILE A 30 1.793 -12.638 -20.961 1.00 41.53 H new ATOM 0 HA ILE A 30 2.602 -13.668 -18.298 1.00 54.44 H new ATOM 0 HB ILE A 30 3.368 -11.009 -19.474 1.00 64.42 H new ATOM 0 HG12 ILE A 30 5.438 -12.678 -18.248 1.00 23.31 H new ATOM 0 HG13 ILE A 30 4.685 -13.451 -19.629 1.00 23.31 H new ATOM 0 HG21 ILE A 30 4.370 -10.554 -17.276 1.00 40.24 H new ATOM 0 HG22 ILE A 30 2.602 -10.735 -17.182 1.00 40.24 H new ATOM 0 HG23 ILE A 30 3.662 -12.060 -16.646 1.00 40.24 H new ATOM 0 HD11 ILE A 30 6.611 -12.071 -20.341 1.00 32.33 H new ATOM 0 HD12 ILE A 30 5.097 -11.417 -21.009 1.00 32.33 H new ATOM 0 HD13 ILE A 30 5.863 -10.632 -19.607 1.00 32.33 H new ATOM 513 N GLY A 31 0.017 -12.506 -19.360 1.00 5.34 N ATOM 514 CA GLY A 31 -1.327 -12.036 -19.073 1.00 35.41 C ATOM 515 C GLY A 31 -2.189 -12.034 -20.338 1.00 3.15 C ATOM 516 O GLY A 31 -1.819 -12.634 -21.346 1.00 1.52 O ATOM 0 H GLY A 31 0.113 -13.013 -20.240 1.00 5.34 H new ATOM 0 HA2 GLY A 31 -1.785 -12.674 -18.317 1.00 35.41 H new ATOM 0 HA3 GLY A 31 -1.283 -11.030 -18.657 1.00 35.41 H new ATOM 520 N THR A 32 -3.321 -11.353 -20.243 1.00 0.55 N ATOM 521 CA THR A 32 -4.238 -11.264 -21.366 1.00 63.14 C ATOM 522 C THR A 32 -5.146 -10.041 -21.219 1.00 64.50 C ATOM 523 O THR A 32 -5.830 -9.890 -20.208 1.00 70.33 O ATOM 524 CB THR A 32 -5.006 -12.584 -21.455 1.00 21.21 C ATOM 525 OG1 THR A 32 -5.115 -13.014 -20.101 1.00 22.03 O ATOM 526 CG2 THR A 32 -4.194 -13.690 -22.133 1.00 0.14 C ATOM 0 H THR A 32 -3.624 -10.857 -19.405 1.00 0.55 H new ATOM 0 HA THR A 32 -3.701 -11.120 -22.304 1.00 63.14 H new ATOM 0 HB THR A 32 -5.934 -12.427 -22.004 1.00 21.21 H new ATOM 0 HG1 THR A 32 -5.602 -13.864 -20.066 1.00 22.03 H new ATOM 0 HG21 THR A 32 -4.785 -14.605 -22.170 1.00 0.14 H new ATOM 0 HG22 THR A 32 -3.936 -13.383 -23.147 1.00 0.14 H new ATOM 0 HG23 THR A 32 -3.281 -13.871 -21.566 1.00 0.14 H new ATOM 534 N CYS A 33 -5.122 -9.200 -22.242 1.00 70.12 N ATOM 535 CA CYS A 33 -5.934 -7.995 -22.239 1.00 75.44 C ATOM 536 C CYS A 33 -6.641 -7.890 -23.592 1.00 54.41 C ATOM 537 O CYS A 33 -5.990 -7.775 -24.629 1.00 54.14 O ATOM 538 CB CYS A 33 -5.099 -6.751 -21.933 1.00 13.41 C ATOM 539 SG CYS A 33 -4.954 -5.564 -23.318 1.00 42.04 S ATOM 0 H CYS A 33 -4.553 -9.329 -23.079 1.00 70.12 H new ATOM 0 HA CYS A 33 -6.678 -8.056 -21.445 1.00 75.44 H new ATOM 0 HB2 CYS A 33 -5.538 -6.238 -21.077 1.00 13.41 H new ATOM 0 HB3 CYS A 33 -4.098 -7.066 -21.637 1.00 13.41 H new ATOM 544 N GLY A 34 -7.964 -7.932 -23.537 1.00 55.13 N ATOM 545 CA GLY A 34 -8.767 -7.842 -24.745 1.00 62.25 C ATOM 546 C GLY A 34 -9.123 -9.234 -25.271 1.00 74.15 C ATOM 547 O GLY A 34 -9.729 -10.034 -24.560 1.00 72.01 O ATOM 0 H GLY A 34 -8.500 -8.027 -22.675 1.00 55.13 H new ATOM 0 HA2 GLY A 34 -9.680 -7.283 -24.539 1.00 62.25 H new ATOM 0 HA3 GLY A 34 -8.220 -7.289 -25.509 1.00 62.25 H new ATOM 551 N LEU A 35 -8.732 -9.480 -26.513 1.00 73.51 N ATOM 552 CA LEU A 35 -9.003 -10.762 -27.143 1.00 11.23 C ATOM 553 C LEU A 35 -7.749 -11.635 -27.072 1.00 43.13 C ATOM 554 O LEU A 35 -6.752 -11.248 -26.465 1.00 43.40 O ATOM 555 CB LEU A 35 -9.532 -10.559 -28.564 1.00 34.21 C ATOM 556 CG LEU A 35 -10.052 -9.158 -28.893 1.00 21.22 C ATOM 557 CD1 LEU A 35 -10.928 -8.618 -27.760 1.00 63.45 C ATOM 558 CD2 LEU A 35 -8.898 -8.210 -29.227 1.00 35.11 C ATOM 0 H LEU A 35 -8.230 -8.814 -27.100 1.00 73.51 H new ATOM 0 HA LEU A 35 -9.791 -11.291 -26.607 1.00 11.23 H new ATOM 0 HB2 LEU A 35 -8.734 -10.803 -29.266 1.00 34.21 H new ATOM 0 HB3 LEU A 35 -10.337 -11.273 -28.736 1.00 34.21 H new ATOM 0 HG LEU A 35 -10.680 -9.226 -29.781 1.00 21.22 H new ATOM 0 HD11 LEU A 35 -11.284 -7.621 -28.019 1.00 63.45 H new ATOM 0 HD12 LEU A 35 -11.780 -9.281 -27.612 1.00 63.45 H new ATOM 0 HD13 LEU A 35 -10.344 -8.567 -26.841 1.00 63.45 H new ATOM 0 HD21 LEU A 35 -9.294 -7.221 -29.457 1.00 35.11 H new ATOM 0 HD22 LEU A 35 -8.225 -8.141 -28.373 1.00 35.11 H new ATOM 0 HD23 LEU A 35 -8.352 -8.592 -30.090 1.00 35.11 H new ATOM 570 N PRO A 36 -7.842 -12.828 -27.719 1.00 3.22 N ATOM 571 CA PRO A 36 -6.727 -13.759 -27.735 1.00 64.12 C ATOM 572 C PRO A 36 -5.631 -13.286 -28.693 1.00 72.21 C ATOM 573 O PRO A 36 -4.619 -13.963 -28.866 1.00 43.44 O ATOM 574 CB PRO A 36 -7.334 -15.093 -28.139 1.00 43.21 C ATOM 575 CG PRO A 36 -8.671 -14.764 -28.783 1.00 31.14 C ATOM 576 CD PRO A 36 -9.007 -13.320 -28.448 1.00 43.24 C ATOM 0 HA PRO A 36 -6.232 -13.839 -26.767 1.00 64.12 H new ATOM 0 HB2 PRO A 36 -6.685 -15.623 -28.836 1.00 43.21 H new ATOM 0 HB3 PRO A 36 -7.467 -15.740 -27.272 1.00 43.21 H new ATOM 0 HG2 PRO A 36 -8.619 -14.903 -29.863 1.00 31.14 H new ATOM 0 HG3 PRO A 36 -9.448 -15.433 -28.412 1.00 31.14 H new ATOM 0 HD2 PRO A 36 -9.185 -12.735 -29.350 1.00 43.24 H new ATOM 0 HD3 PRO A 36 -9.910 -13.254 -27.842 1.00 43.24 H new ATOM 584 N GLY A 37 -5.871 -12.128 -29.290 1.00 12.11 N ATOM 585 CA GLY A 37 -4.918 -11.556 -30.226 1.00 24.44 C ATOM 586 C GLY A 37 -4.073 -10.471 -29.554 1.00 74.41 C ATOM 587 O GLY A 37 -3.154 -9.929 -30.165 1.00 1.43 O ATOM 0 H GLY A 37 -6.712 -11.570 -29.144 1.00 12.11 H new ATOM 0 HA2 GLY A 37 -4.268 -12.340 -30.613 1.00 24.44 H new ATOM 0 HA3 GLY A 37 -5.449 -11.132 -31.078 1.00 24.44 H new ATOM 591 N THR A 38 -4.416 -10.188 -28.306 1.00 41.30 N ATOM 592 CA THR A 38 -3.701 -9.177 -27.545 1.00 21.20 C ATOM 593 C THR A 38 -3.519 -9.631 -26.095 1.00 51.03 C ATOM 594 O THR A 38 -4.378 -9.382 -25.251 1.00 32.52 O ATOM 595 CB THR A 38 -4.464 -7.858 -27.678 1.00 1.34 C ATOM 596 OG1 THR A 38 -5.818 -8.257 -27.869 1.00 31.41 O ATOM 597 CG2 THR A 38 -4.113 -7.105 -28.962 1.00 44.33 C ATOM 0 H THR A 38 -5.179 -10.641 -27.803 1.00 41.30 H new ATOM 0 HA THR A 38 -2.694 -9.027 -27.934 1.00 21.20 H new ATOM 0 HB THR A 38 -4.248 -7.226 -26.816 1.00 1.34 H new ATOM 0 HG1 THR A 38 -6.394 -7.768 -27.245 1.00 31.41 H new ATOM 0 HG21 THR A 38 -4.682 -6.176 -29.006 1.00 44.33 H new ATOM 0 HG22 THR A 38 -3.047 -6.878 -28.971 1.00 44.33 H new ATOM 0 HG23 THR A 38 -4.359 -7.723 -29.825 1.00 44.33 H new ATOM 605 N LYS A 39 -2.395 -10.288 -25.851 1.00 60.52 N ATOM 606 CA LYS A 39 -2.089 -10.779 -24.518 1.00 73.32 C ATOM 607 C LYS A 39 -0.799 -10.124 -24.022 1.00 23.52 C ATOM 608 O LYS A 39 -0.132 -9.412 -24.771 1.00 30.02 O ATOM 609 CB LYS A 39 -2.047 -12.309 -24.507 1.00 2.40 C ATOM 610 CG LYS A 39 -0.969 -12.834 -25.458 1.00 32.14 C ATOM 611 CD LYS A 39 0.389 -12.914 -24.757 1.00 14.21 C ATOM 612 CE LYS A 39 1.085 -14.242 -25.060 1.00 40.14 C ATOM 613 NZ LYS A 39 2.555 -14.078 -25.018 1.00 43.52 N ATOM 0 H LYS A 39 -1.685 -10.492 -26.554 1.00 60.52 H new ATOM 0 HA LYS A 39 -2.877 -10.500 -23.819 1.00 73.32 H new ATOM 0 HB2 LYS A 39 -1.849 -12.664 -23.496 1.00 2.40 H new ATOM 0 HB3 LYS A 39 -3.019 -12.705 -24.799 1.00 2.40 H new ATOM 0 HG2 LYS A 39 -1.252 -13.821 -25.825 1.00 32.14 H new ATOM 0 HG3 LYS A 39 -0.896 -12.180 -26.327 1.00 32.14 H new ATOM 0 HD2 LYS A 39 1.019 -12.086 -25.082 1.00 14.21 H new ATOM 0 HD3 LYS A 39 0.254 -12.808 -23.681 1.00 14.21 H new ATOM 0 HE2 LYS A 39 0.776 -14.995 -24.335 1.00 40.14 H new ATOM 0 HE3 LYS A 39 0.781 -14.603 -26.043 1.00 40.14 H new ATOM 0 HZ1 LYS A 39 2.988 -14.930 -24.607 1.00 43.52 H new ATOM 0 HZ2 LYS A 39 2.916 -13.937 -25.983 1.00 43.52 H new ATOM 0 HZ3 LYS A 39 2.796 -13.252 -24.434 1.00 43.52 H new ATOM 627 N CYS A 40 -0.485 -10.389 -22.762 1.00 70.31 N ATOM 628 CA CYS A 40 0.714 -9.835 -22.157 1.00 10.31 C ATOM 629 C CYS A 40 1.930 -10.501 -22.803 1.00 44.32 C ATOM 630 O CYS A 40 2.281 -11.628 -22.459 1.00 20.30 O ATOM 631 CB CYS A 40 0.711 -10.005 -20.636 1.00 53.14 C ATOM 632 SG CYS A 40 1.158 -8.501 -19.695 1.00 13.31 S ATOM 0 H CYS A 40 -1.041 -10.980 -22.144 1.00 70.31 H new ATOM 0 HA CYS A 40 0.751 -8.761 -22.337 1.00 10.31 H new ATOM 0 HB2 CYS A 40 -0.281 -10.331 -20.323 1.00 53.14 H new ATOM 0 HB3 CYS A 40 1.406 -10.802 -20.372 1.00 53.14 H new ATOM 637 N CYS A 41 2.541 -9.775 -23.728 1.00 54.33 N ATOM 638 CA CYS A 41 3.710 -10.281 -24.426 1.00 24.12 C ATOM 639 C CYS A 41 4.808 -9.217 -24.359 1.00 54.10 C ATOM 640 O CYS A 41 4.517 -8.028 -24.234 1.00 64.13 O ATOM 641 CB CYS A 41 3.383 -10.674 -25.868 1.00 2.21 C ATOM 642 SG CYS A 41 1.940 -9.810 -26.590 1.00 25.11 S ATOM 0 H CYS A 41 2.248 -8.840 -24.010 1.00 54.33 H new ATOM 0 HA CYS A 41 4.059 -11.193 -23.941 1.00 24.12 H new ATOM 0 HB2 CYS A 41 4.256 -10.477 -26.490 1.00 2.21 H new ATOM 0 HB3 CYS A 41 3.202 -11.748 -25.905 1.00 2.21 H new ATOM 647 N LYS A 42 6.045 -9.682 -24.445 1.00 61.21 N ATOM 648 CA LYS A 42 7.187 -8.785 -24.396 1.00 61.10 C ATOM 649 C LYS A 42 7.074 -7.761 -25.527 1.00 2.54 C ATOM 650 O LYS A 42 6.943 -8.129 -26.693 1.00 33.44 O ATOM 651 CB LYS A 42 8.494 -9.580 -24.415 1.00 22.22 C ATOM 652 CG LYS A 42 8.693 -10.339 -23.101 1.00 43.02 C ATOM 653 CD LYS A 42 9.358 -9.449 -22.049 1.00 51.32 C ATOM 654 CE LYS A 42 10.409 -10.228 -21.256 1.00 70.12 C ATOM 655 NZ LYS A 42 10.485 -9.728 -19.865 1.00 73.23 N ATOM 0 H LYS A 42 6.282 -10.669 -24.548 1.00 61.21 H new ATOM 0 HA LYS A 42 7.194 -8.227 -23.459 1.00 61.10 H new ATOM 0 HB2 LYS A 42 8.484 -10.283 -25.248 1.00 22.22 H new ATOM 0 HB3 LYS A 42 9.333 -8.904 -24.579 1.00 22.22 H new ATOM 0 HG2 LYS A 42 7.730 -10.689 -22.730 1.00 43.02 H new ATOM 0 HG3 LYS A 42 9.307 -11.222 -23.276 1.00 43.02 H new ATOM 0 HD2 LYS A 42 9.825 -8.593 -22.535 1.00 51.32 H new ATOM 0 HD3 LYS A 42 8.602 -9.056 -21.369 1.00 51.32 H new ATOM 0 HE2 LYS A 42 10.159 -11.289 -21.254 1.00 70.12 H new ATOM 0 HE3 LYS A 42 11.382 -10.131 -21.737 1.00 70.12 H new ATOM 0 HZ1 LYS A 42 11.002 -10.413 -19.278 1.00 73.23 H new ATOM 0 HZ2 LYS A 42 10.982 -8.815 -19.851 1.00 73.23 H new ATOM 0 HZ3 LYS A 42 9.524 -9.604 -19.488 1.00 73.23 H new ATOM 669 N LYS A 43 7.130 -6.494 -25.142 1.00 13.10 N ATOM 670 CA LYS A 43 7.035 -5.413 -26.109 1.00 24.32 C ATOM 671 C LYS A 43 8.162 -5.553 -27.135 1.00 12.13 C ATOM 672 O LYS A 43 7.914 -5.544 -28.339 1.00 52.04 O ATOM 673 CB LYS A 43 7.015 -4.059 -25.398 1.00 3.40 C ATOM 674 CG LYS A 43 7.782 -3.006 -26.202 1.00 31.33 C ATOM 675 CD LYS A 43 7.198 -2.858 -27.608 1.00 51.21 C ATOM 676 CE LYS A 43 6.799 -1.407 -27.886 1.00 31.13 C ATOM 677 NZ LYS A 43 8.000 -0.546 -27.969 1.00 71.35 N ATOM 0 H LYS A 43 7.240 -6.192 -24.174 1.00 13.10 H new ATOM 0 HA LYS A 43 6.095 -5.473 -26.657 1.00 24.32 H new ATOM 0 HB2 LYS A 43 5.984 -3.734 -25.256 1.00 3.40 H new ATOM 0 HB3 LYS A 43 7.457 -4.158 -24.407 1.00 3.40 H new ATOM 0 HG2 LYS A 43 7.741 -2.047 -25.685 1.00 31.33 H new ATOM 0 HG3 LYS A 43 8.833 -3.288 -26.269 1.00 31.33 H new ATOM 0 HD2 LYS A 43 7.930 -3.185 -28.346 1.00 51.21 H new ATOM 0 HD3 LYS A 43 6.327 -3.505 -27.714 1.00 51.21 H new ATOM 0 HE2 LYS A 43 6.238 -1.350 -28.819 1.00 31.13 H new ATOM 0 HE3 LYS A 43 6.140 -1.047 -27.096 1.00 31.13 H new ATOM 0 HZ1 LYS A 43 7.712 0.432 -28.175 1.00 71.35 H new ATOM 0 HZ2 LYS A 43 8.510 -0.574 -27.063 1.00 71.35 H new ATOM 0 HZ3 LYS A 43 8.623 -0.891 -28.727 1.00 71.35 H new ATOM 691 N PRO A 44 9.408 -5.682 -26.606 1.00 1.11 N ATOM 692 CA PRO A 44 10.574 -5.823 -27.462 1.00 75.21 C ATOM 693 C PRO A 44 10.645 -7.228 -28.063 1.00 23.50 C ATOM 694 O PRO A 44 9.984 -8.147 -27.582 1.00 70.44 O ATOM 695 CB PRO A 44 11.760 -5.498 -26.569 1.00 54.30 C ATOM 696 CG PRO A 44 11.258 -5.641 -25.141 1.00 50.43 C ATOM 697 CD PRO A 44 9.740 -5.697 -25.184 1.00 53.31 C ATOM 0 HA PRO A 44 10.547 -5.155 -28.323 1.00 75.21 H new ATOM 0 HB2 PRO A 44 12.591 -6.177 -26.761 1.00 54.30 H new ATOM 0 HB3 PRO A 44 12.124 -4.488 -26.756 1.00 54.30 H new ATOM 0 HG2 PRO A 44 11.660 -6.545 -24.684 1.00 50.43 H new ATOM 0 HG3 PRO A 44 11.592 -4.800 -24.533 1.00 50.43 H new ATOM 0 HD2 PRO A 44 9.363 -6.597 -24.699 1.00 53.31 H new ATOM 0 HD3 PRO A 44 9.298 -4.847 -24.665 1.00 53.31 H new TER 705 PRO A 44