USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 224 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 GLN : amide:sc= 0.0172 K(o=0.035,f=-0.89) USER MOD Set 1.2: A 32 THR OG1 : rot -159:sc= 0.0182 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.192 K(o=-0.19,f=-3.2!) USER MOD Single : A 12 THR OG1 : rot -170:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 80:sc= 1.06 USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0.415 (180deg=0.401) USER MOD ----------------------------------------------------------------- ATOM 58 N PHE A 6 -6.167 -17.846 -1.556 1.00 0.00 N ATOM 59 CA PHE A 6 -5.114 -17.339 -0.674 1.00 0.00 C ATOM 60 C PHE A 6 -3.865 -17.040 -1.471 1.00 0.00 C ATOM 61 O PHE A 6 -3.117 -16.173 -1.045 1.00 0.00 O ATOM 62 CB PHE A 6 -4.779 -18.302 0.501 1.00 0.00 C ATOM 63 CG PHE A 6 -5.642 -18.039 1.746 1.00 0.00 C ATOM 64 CD1 PHE A 6 -6.998 -17.716 1.634 1.00 0.00 C ATOM 65 CD2 PHE A 6 -5.064 -18.107 3.020 1.00 0.00 C ATOM 66 CE1 PHE A 6 -7.738 -17.371 2.768 1.00 0.00 C ATOM 67 CE2 PHE A 6 -5.804 -17.774 4.155 1.00 0.00 C ATOM 68 CZ PHE A 6 -7.140 -17.390 4.028 1.00 0.00 C ATOM 0 HA PHE A 6 -5.499 -16.423 -0.227 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.924 -19.332 0.174 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.727 -18.196 0.764 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.476 -17.733 0.666 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.036 -18.420 3.125 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.776 -17.089 2.669 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.343 -17.813 5.131 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.709 -17.109 4.902 1.00 0.00 H new ATOM 78 N SER A 7 -3.597 -17.717 -2.612 1.00 0.00 N ATOM 79 CA SER A 7 -2.401 -17.379 -3.379 1.00 0.00 C ATOM 80 C SER A 7 -2.388 -15.893 -3.644 1.00 0.00 C ATOM 81 O SER A 7 -1.327 -15.299 -3.545 1.00 0.00 O ATOM 82 CB SER A 7 -2.311 -18.098 -4.749 1.00 0.00 C ATOM 83 OG SER A 7 -1.977 -19.490 -4.607 1.00 0.00 O ATOM 0 H SER A 7 -4.171 -18.466 -2.999 1.00 0.00 H new ATOM 0 HA SER A 7 -1.553 -17.705 -2.777 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.264 -18.005 -5.270 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.560 -17.606 -5.368 1.00 0.00 H new ATOM 0 HG SER A 7 -1.932 -19.908 -5.492 1.00 0.00 H new ATOM 89 N ASP A 8 -3.538 -15.260 -3.973 1.00 0.00 N ATOM 90 CA ASP A 8 -3.525 -13.811 -4.168 1.00 0.00 C ATOM 91 C ASP A 8 -3.081 -13.132 -2.889 1.00 0.00 C ATOM 92 O ASP A 8 -2.255 -12.235 -2.959 1.00 0.00 O ATOM 93 CB ASP A 8 -4.906 -13.264 -4.611 1.00 0.00 C ATOM 94 CG ASP A 8 -4.801 -11.783 -4.878 1.00 0.00 C ATOM 95 OD1 ASP A 8 -4.222 -11.411 -5.935 1.00 0.00 O ATOM 96 OD2 ASP A 8 -5.290 -10.983 -4.034 1.00 0.00 O ATOM 0 H ASP A 8 -4.443 -15.713 -4.102 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.821 -13.591 -4.971 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.243 -13.783 -5.508 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.649 -13.452 -3.836 1.00 0.00 H new ATOM 101 N GLU A 9 -3.594 -13.548 -1.704 1.00 0.00 N ATOM 102 CA GLU A 9 -3.139 -12.937 -0.453 1.00 0.00 C ATOM 103 C GLU A 9 -1.678 -13.212 -0.142 1.00 0.00 C ATOM 104 O GLU A 9 -1.217 -12.676 0.855 1.00 0.00 O ATOM 105 CB GLU A 9 -3.996 -13.300 0.799 1.00 0.00 C ATOM 106 CG GLU A 9 -5.421 -12.676 0.792 1.00 0.00 C ATOM 107 CD GLU A 9 -6.404 -13.544 0.052 1.00 0.00 C ATOM 108 OE1 GLU A 9 -7.029 -14.426 0.706 1.00 0.00 O ATOM 109 OE2 GLU A 9 -6.561 -13.347 -1.183 1.00 0.00 O ATOM 0 H GLU A 9 -4.298 -14.279 -1.599 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.270 -11.873 -0.649 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.086 -14.384 0.863 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.470 -12.970 1.695 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.761 -12.533 1.818 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.385 -11.690 0.328 1.00 0.00 H new ATOM 116 N MET A 10 -0.893 -13.990 -0.923 1.00 0.00 N ATOM 117 CA MET A 10 0.529 -14.119 -0.604 1.00 0.00 C ATOM 118 C MET A 10 1.168 -12.753 -0.472 1.00 0.00 C ATOM 119 O MET A 10 2.063 -12.611 0.347 1.00 0.00 O ATOM 120 CB MET A 10 1.317 -15.001 -1.618 1.00 0.00 C ATOM 121 CG MET A 10 1.594 -14.323 -2.987 1.00 0.00 C ATOM 122 SD MET A 10 2.956 -13.113 -2.853 1.00 0.00 S ATOM 123 CE MET A 10 3.147 -12.628 -4.597 1.00 0.00 C ATOM 0 H MET A 10 -1.210 -14.512 -1.740 1.00 0.00 H new ATOM 0 HA MET A 10 0.583 -14.638 0.353 1.00 0.00 H new ATOM 0 HB2 MET A 10 2.269 -15.285 -1.169 1.00 0.00 H new ATOM 0 HB3 MET A 10 0.758 -15.921 -1.790 1.00 0.00 H new ATOM 0 HG2 MET A 10 1.848 -15.081 -3.728 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.692 -13.823 -3.339 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.944 -11.890 -4.684 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.398 -13.505 -5.193 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.213 -12.198 -4.959 1.00 0.00 H new ATOM 133 N ASN A 11 0.727 -11.739 -1.261 1.00 0.00 N ATOM 134 CA ASN A 11 1.351 -10.414 -1.206 1.00 0.00 C ATOM 135 C ASN A 11 0.690 -9.493 -0.194 1.00 0.00 C ATOM 136 O ASN A 11 1.075 -8.336 -0.129 1.00 0.00 O ATOM 137 CB ASN A 11 1.341 -9.790 -2.632 1.00 0.00 C ATOM 138 CG ASN A 11 2.427 -8.767 -2.879 1.00 0.00 C ATOM 139 OD1 ASN A 11 3.028 -8.276 -1.934 1.00 0.00 O ATOM 140 ND2 ASN A 11 2.708 -8.431 -4.158 1.00 0.00 N ATOM 0 H ASN A 11 -0.042 -11.821 -1.926 1.00 0.00 H new ATOM 0 HA ASN A 11 2.379 -10.536 -0.865 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.440 -10.590 -3.365 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.372 -9.320 -2.802 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.440 -7.749 -4.357 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.188 -8.859 -4.924 1.00 0.00 H new ATOM 147 N THR A 12 -0.290 -9.962 0.616 1.00 0.00 N ATOM 148 CA THR A 12 -0.888 -9.106 1.641 1.00 0.00 C ATOM 149 C THR A 12 0.163 -8.590 2.599 1.00 0.00 C ATOM 150 O THR A 12 -0.049 -7.532 3.166 1.00 0.00 O ATOM 151 CB THR A 12 -1.990 -9.878 2.421 1.00 0.00 C ATOM 152 OG1 THR A 12 -2.949 -10.406 1.490 1.00 0.00 O ATOM 153 CG2 THR A 12 -2.727 -9.014 3.478 1.00 0.00 C ATOM 0 H THR A 12 -0.669 -10.908 0.574 1.00 0.00 H new ATOM 0 HA THR A 12 -1.344 -8.252 1.140 1.00 0.00 H new ATOM 0 HB THR A 12 -1.485 -10.676 2.966 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.723 -10.754 1.980 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.481 -9.619 3.981 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.009 -8.645 4.211 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.209 -8.170 2.986 1.00 0.00 H new ATOM 161 N ILE A 13 1.300 -9.301 2.787 1.00 0.00 N ATOM 162 CA ILE A 13 2.361 -8.784 3.652 1.00 0.00 C ATOM 163 C ILE A 13 2.579 -7.316 3.346 1.00 0.00 C ATOM 164 O ILE A 13 2.628 -6.516 4.267 1.00 0.00 O ATOM 165 CB ILE A 13 3.726 -9.534 3.501 1.00 0.00 C ATOM 166 CG1 ILE A 13 3.652 -11.078 3.745 1.00 0.00 C ATOM 167 CG2 ILE A 13 4.808 -8.881 4.411 1.00 0.00 C ATOM 168 CD1 ILE A 13 2.966 -11.495 5.072 1.00 0.00 C ATOM 0 H ILE A 13 1.494 -10.207 2.361 1.00 0.00 H new ATOM 0 HA ILE A 13 2.026 -8.941 4.677 1.00 0.00 H new ATOM 0 HB ILE A 13 4.007 -9.424 2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.115 -11.537 2.915 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.664 -11.482 3.733 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.752 -9.414 4.294 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.943 -7.838 4.125 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.488 -8.933 5.452 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.962 -12.582 5.153 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.513 -11.070 5.914 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.940 -11.126 5.083 1.00 0.00 H new ATOM 180 N LEU A 14 2.707 -6.943 2.051 1.00 0.00 N ATOM 181 CA LEU A 14 2.953 -5.543 1.712 1.00 0.00 C ATOM 182 C LEU A 14 1.702 -4.704 1.855 1.00 0.00 C ATOM 183 O LEU A 14 1.846 -3.522 2.120 1.00 0.00 O ATOM 184 CB LEU A 14 3.528 -5.378 0.277 1.00 0.00 C ATOM 185 CG LEU A 14 4.861 -6.152 0.023 1.00 0.00 C ATOM 186 CD1 LEU A 14 5.342 -5.897 -1.434 1.00 0.00 C ATOM 187 CD2 LEU A 14 5.990 -5.753 1.016 1.00 0.00 C ATOM 0 H LEU A 14 2.645 -7.577 1.255 1.00 0.00 H new ATOM 0 HA LEU A 14 3.699 -5.188 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.782 -5.718 -0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.695 -4.318 0.085 1.00 0.00 H new ATOM 0 HG LEU A 14 4.651 -7.210 0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.272 -6.437 -1.610 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.582 -6.245 -2.134 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.509 -4.830 -1.580 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.891 -6.323 0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.201 -4.688 0.919 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.670 -5.968 2.036 1.00 0.00 H new ATOM 199 N ASP A 15 0.475 -5.250 1.688 1.00 0.00 N ATOM 200 CA ASP A 15 -0.727 -4.421 1.808 1.00 0.00 C ATOM 201 C ASP A 15 -0.730 -3.578 3.064 1.00 0.00 C ATOM 202 O ASP A 15 -1.077 -2.411 2.976 1.00 0.00 O ATOM 203 CB ASP A 15 -2.032 -5.257 1.814 1.00 0.00 C ATOM 204 CG ASP A 15 -3.236 -4.354 1.901 1.00 0.00 C ATOM 205 OD1 ASP A 15 -3.500 -3.619 0.910 1.00 0.00 O ATOM 206 OD2 ASP A 15 -3.927 -4.364 2.957 1.00 0.00 O ATOM 0 H ASP A 15 0.302 -6.233 1.476 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.699 -3.779 0.927 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.088 -5.862 0.909 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.025 -5.947 2.658 1.00 0.00 H new ATOM 211 N ASN A 16 -0.356 -4.133 4.240 1.00 0.00 N ATOM 212 CA ASN A 16 -0.331 -3.316 5.457 1.00 0.00 C ATOM 213 C ASN A 16 0.543 -2.098 5.236 1.00 0.00 C ATOM 214 O ASN A 16 0.204 -1.026 5.715 1.00 0.00 O ATOM 215 CB ASN A 16 0.203 -4.083 6.705 1.00 0.00 C ATOM 216 CG ASN A 16 -0.889 -4.773 7.497 1.00 0.00 C ATOM 217 OD1 ASN A 16 -0.956 -4.571 8.701 1.00 0.00 O ATOM 218 ND2 ASN A 16 -1.763 -5.595 6.877 1.00 0.00 N ATOM 0 H ASN A 16 -0.079 -5.107 4.363 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.365 -3.035 5.658 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.932 -4.826 6.382 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.728 -3.383 7.356 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.495 -6.060 7.414 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.691 -5.751 5.872 1.00 0.00 H new ATOM 225 N LEU A 17 1.678 -2.249 4.519 1.00 0.00 N ATOM 226 CA LEU A 17 2.587 -1.123 4.328 1.00 0.00 C ATOM 227 C LEU A 17 1.989 -0.192 3.292 1.00 0.00 C ATOM 228 O LEU A 17 1.882 0.999 3.545 1.00 0.00 O ATOM 229 CB LEU A 17 4.016 -1.562 3.885 1.00 0.00 C ATOM 230 CG LEU A 17 4.609 -2.779 4.664 1.00 0.00 C ATOM 231 CD1 LEU A 17 6.085 -3.013 4.238 1.00 0.00 C ATOM 232 CD2 LEU A 17 4.506 -2.615 6.205 1.00 0.00 C ATOM 0 H LEU A 17 1.972 -3.120 4.077 1.00 0.00 H new ATOM 0 HA LEU A 17 2.703 -0.620 5.288 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.990 -1.808 2.823 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.691 -0.714 3.999 1.00 0.00 H new ATOM 0 HG LEU A 17 4.010 -3.652 4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.491 -3.863 4.786 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.127 -3.217 3.168 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.674 -2.123 4.461 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.934 -3.491 6.693 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.053 -1.724 6.513 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.459 -2.515 6.491 1.00 0.00 H new ATOM 244 N ALA A 18 1.591 -0.731 2.115 1.00 0.00 N ATOM 245 CA ALA A 18 1.036 0.111 1.057 1.00 0.00 C ATOM 246 C ALA A 18 -0.149 0.902 1.562 1.00 0.00 C ATOM 247 O ALA A 18 -0.305 2.047 1.166 1.00 0.00 O ATOM 248 CB ALA A 18 0.567 -0.733 -0.155 1.00 0.00 C ATOM 0 H ALA A 18 1.646 -1.724 1.888 1.00 0.00 H new ATOM 0 HA ALA A 18 1.834 0.785 0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.160 -0.074 -0.922 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.413 -1.285 -0.563 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.203 -1.434 0.166 1.00 0.00 H new ATOM 254 N ALA A 19 -0.990 0.303 2.435 1.00 0.00 N ATOM 255 CA ALA A 19 -2.158 1.014 2.946 1.00 0.00 C ATOM 256 C ALA A 19 -1.755 2.387 3.434 1.00 0.00 C ATOM 257 O ALA A 19 -2.388 3.359 3.052 1.00 0.00 O ATOM 258 CB ALA A 19 -2.836 0.246 4.112 1.00 0.00 C ATOM 0 H ALA A 19 -0.877 -0.648 2.787 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.871 1.097 2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.701 0.808 4.464 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.159 -0.735 3.763 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.125 0.124 4.929 1.00 0.00 H new ATOM 264 N ARG A 20 -0.697 2.474 4.274 1.00 0.00 N ATOM 265 CA ARG A 20 -0.250 3.773 4.777 1.00 0.00 C ATOM 266 C ARG A 20 0.601 4.493 3.756 1.00 0.00 C ATOM 267 O ARG A 20 0.626 5.711 3.815 1.00 0.00 O ATOM 268 CB ARG A 20 0.449 3.682 6.172 1.00 0.00 C ATOM 269 CG ARG A 20 -0.475 4.146 7.336 1.00 0.00 C ATOM 270 CD ARG A 20 -1.768 3.291 7.493 1.00 0.00 C ATOM 271 NE ARG A 20 -1.583 2.080 8.292 1.00 0.00 N ATOM 272 CZ ARG A 20 -2.563 1.249 8.585 1.00 0.00 C ATOM 273 NH1 ARG A 20 -3.789 1.402 8.138 1.00 0.00 N ATOM 274 NH2 ARG A 20 -2.306 0.222 9.364 1.00 0.00 N ATOM 0 H ARG A 20 -0.155 1.676 4.605 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.147 4.371 4.938 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.763 2.654 6.350 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.351 4.294 6.163 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.087 4.112 8.269 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.756 5.186 7.171 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.543 3.903 7.953 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.129 3.010 6.504 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.648 1.868 8.640 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.017 2.192 7.535 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.513 0.730 8.394 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.364 0.081 9.728 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.049 -0.434 9.604 1.00 0.00 H new ATOM 288 N ASP A 21 1.299 3.821 2.814 1.00 0.00 N ATOM 289 CA ASP A 21 2.061 4.575 1.821 1.00 0.00 C ATOM 290 C ASP A 21 1.166 5.607 1.170 1.00 0.00 C ATOM 291 O ASP A 21 1.541 6.768 1.120 1.00 0.00 O ATOM 292 CB ASP A 21 2.668 3.685 0.704 1.00 0.00 C ATOM 293 CG ASP A 21 3.468 4.526 -0.260 1.00 0.00 C ATOM 294 OD1 ASP A 21 2.857 5.091 -1.209 1.00 0.00 O ATOM 295 OD2 ASP A 21 4.712 4.631 -0.080 1.00 0.00 O ATOM 0 H ASP A 21 1.346 2.806 2.728 1.00 0.00 H new ATOM 0 HA ASP A 21 2.886 5.041 2.359 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.306 2.920 1.146 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.872 3.166 0.170 1.00 0.00 H new ATOM 300 N PHE A 22 -0.023 5.201 0.665 1.00 0.00 N ATOM 301 CA PHE A 22 -0.874 6.161 -0.033 1.00 0.00 C ATOM 302 C PHE A 22 -1.513 7.099 0.964 1.00 0.00 C ATOM 303 O PHE A 22 -1.568 8.290 0.703 1.00 0.00 O ATOM 304 CB PHE A 22 -1.947 5.496 -0.941 1.00 0.00 C ATOM 305 CG PHE A 22 -3.218 5.133 -0.168 1.00 0.00 C ATOM 306 CD1 PHE A 22 -4.193 6.109 0.061 1.00 0.00 C ATOM 307 CD2 PHE A 22 -3.423 3.830 0.309 1.00 0.00 C ATOM 308 CE1 PHE A 22 -5.367 5.792 0.750 1.00 0.00 C ATOM 309 CE2 PHE A 22 -4.598 3.514 0.993 1.00 0.00 C ATOM 310 CZ PHE A 22 -5.566 4.493 1.223 1.00 0.00 C ATOM 0 H PHE A 22 -0.393 4.253 0.729 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.229 6.725 -0.707 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.201 6.174 -1.756 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.530 4.596 -1.393 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.038 7.116 -0.297 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.672 3.071 0.147 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.118 6.550 0.916 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.759 2.506 1.346 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.467 4.247 1.765 1.00 0.00 H new ATOM 320 N ILE A 23 -2.011 6.602 2.121 1.00 0.00 N ATOM 321 CA ILE A 23 -2.694 7.495 3.063 1.00 0.00 C ATOM 322 C ILE A 23 -1.745 8.608 3.475 1.00 0.00 C ATOM 323 O ILE A 23 -2.178 9.746 3.551 1.00 0.00 O ATOM 324 CB ILE A 23 -3.355 6.761 4.288 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.904 6.951 4.368 1.00 0.00 C ATOM 326 CG2 ILE A 23 -2.677 7.101 5.644 1.00 0.00 C ATOM 327 CD1 ILE A 23 -5.366 8.392 4.708 1.00 0.00 C ATOM 0 H ILE A 23 -1.953 5.625 2.410 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.547 7.932 2.544 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.178 5.703 4.097 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.341 6.660 3.413 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.301 6.270 5.121 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.180 6.563 6.447 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.628 6.806 5.611 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.746 8.173 5.827 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.455 8.427 4.742 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.964 8.684 5.678 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.005 9.080 3.944 1.00 0.00 H new ATOM 339 N ASN A 24 -0.448 8.303 3.736 1.00 0.00 N ATOM 340 CA ASN A 24 0.518 9.338 4.121 1.00 0.00 C ATOM 341 C ASN A 24 1.069 10.090 2.923 1.00 0.00 C ATOM 342 O ASN A 24 1.840 11.007 3.154 1.00 0.00 O ATOM 343 CB ASN A 24 1.683 8.800 5.016 1.00 0.00 C ATOM 344 CG ASN A 24 1.538 9.228 6.461 1.00 0.00 C ATOM 345 OD1 ASN A 24 2.172 10.196 6.856 1.00 0.00 O ATOM 346 ND2 ASN A 24 0.708 8.537 7.273 1.00 0.00 N ATOM 0 H ASN A 24 -0.061 7.361 3.685 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.052 10.041 4.729 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.708 7.712 4.962 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.635 9.160 4.626 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.596 8.819 8.247 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.193 7.734 6.912 1.00 0.00 H new ATOM 353 N TRP A 25 0.718 9.770 1.657 1.00 0.00 N ATOM 354 CA TRP A 25 1.135 10.611 0.530 1.00 0.00 C ATOM 355 C TRP A 25 0.269 11.851 0.495 1.00 0.00 C ATOM 356 O TRP A 25 0.798 12.933 0.285 1.00 0.00 O ATOM 357 CB TRP A 25 1.105 9.895 -0.853 1.00 0.00 C ATOM 358 CG TRP A 25 0.475 10.731 -1.937 1.00 0.00 C ATOM 359 CD1 TRP A 25 0.968 11.845 -2.508 1.00 0.00 C ATOM 360 CD2 TRP A 25 -0.858 10.459 -2.589 1.00 0.00 C ATOM 361 NE1 TRP A 25 0.124 12.282 -3.409 1.00 0.00 N ATOM 362 CE2 TRP A 25 -0.961 11.491 -3.501 1.00 0.00 C ATOM 363 CE3 TRP A 25 -1.847 9.490 -2.451 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -2.064 11.603 -4.350 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -2.963 9.589 -3.296 1.00 0.00 C ATOM 366 CH2 TRP A 25 -3.062 10.626 -4.237 1.00 0.00 C ATOM 0 H TRP A 25 0.161 8.955 1.401 1.00 0.00 H new ATOM 0 HA TRP A 25 2.181 10.866 0.700 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.123 9.639 -1.145 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.555 8.958 -0.759 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.913 12.307 -2.262 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.271 13.120 -3.972 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.759 8.696 -1.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.144 12.409 -5.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.755 8.859 -3.221 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -3.924 10.672 -4.886 1.00 0.00 H new ATOM 377 N LEU A 26 -1.063 11.713 0.678 1.00 0.00 N ATOM 378 CA LEU A 26 -1.953 12.867 0.546 1.00 0.00 C ATOM 379 C LEU A 26 -1.435 14.036 1.357 1.00 0.00 C ATOM 380 O LEU A 26 -1.415 15.147 0.850 1.00 0.00 O ATOM 381 CB LEU A 26 -3.411 12.558 0.996 1.00 0.00 C ATOM 382 CG LEU A 26 -4.178 11.493 0.148 1.00 0.00 C ATOM 383 CD1 LEU A 26 -5.548 11.179 0.816 1.00 0.00 C ATOM 384 CD2 LEU A 26 -4.413 11.953 -1.318 1.00 0.00 C ATOM 0 H LEU A 26 -1.527 10.835 0.911 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.969 13.116 -0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.387 12.220 2.032 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.981 13.487 0.977 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.555 10.599 0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.080 10.436 0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.382 10.790 1.821 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.142 12.091 0.874 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.950 11.175 -1.862 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.002 12.870 -1.322 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.453 12.136 -1.800 1.00 0.00 H new ATOM 396 N ILE A 27 -1.011 13.810 2.621 1.00 0.00 N ATOM 397 CA ILE A 27 -0.532 14.923 3.443 1.00 0.00 C ATOM 398 C ILE A 27 0.699 15.551 2.830 1.00 0.00 C ATOM 399 O ILE A 27 0.823 16.761 2.931 1.00 0.00 O ATOM 400 CB ILE A 27 -0.316 14.571 4.953 1.00 0.00 C ATOM 401 CG1 ILE A 27 0.842 13.557 5.205 1.00 0.00 C ATOM 402 CG2 ILE A 27 -1.643 14.056 5.582 1.00 0.00 C ATOM 403 CD1 ILE A 27 2.230 14.221 5.411 1.00 0.00 C ATOM 0 H ILE A 27 -0.993 12.896 3.074 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.338 15.657 3.446 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.012 15.497 5.441 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.603 12.959 6.085 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.901 12.871 4.360 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.478 13.815 6.632 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.407 14.829 5.503 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.974 13.163 5.052 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.981 13.449 5.580 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.494 14.796 4.523 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.191 14.885 6.275 1.00 0.00 H new ATOM 415 N GLN A 28 1.615 14.779 2.195 1.00 0.00 N ATOM 416 CA GLN A 28 2.828 15.362 1.611 1.00 0.00 C ATOM 417 C GLN A 28 2.649 15.663 0.137 1.00 0.00 C ATOM 418 O GLN A 28 3.619 15.579 -0.601 1.00 0.00 O ATOM 419 CB GLN A 28 4.101 14.488 1.859 1.00 0.00 C ATOM 420 CG GLN A 28 4.008 13.072 1.237 1.00 0.00 C ATOM 421 CD GLN A 28 5.351 12.400 1.051 1.00 0.00 C ATOM 422 OE1 GLN A 28 6.311 12.785 1.700 1.00 0.00 O ATOM 423 NE2 GLN A 28 5.445 11.379 0.169 1.00 0.00 N ATOM 0 H GLN A 28 1.532 13.769 2.080 1.00 0.00 H new ATOM 0 HA GLN A 28 2.991 16.306 2.130 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.970 15.001 1.447 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.265 14.395 2.933 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.383 12.445 1.874 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.509 13.141 0.270 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.623 11.082 -0.357 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.338 10.906 0.030 1.00 0.00 H new ATOM 432 N THR A 29 1.441 16.028 -0.346 1.00 0.00 N ATOM 433 CA THR A 29 1.299 16.313 -1.772 1.00 0.00 C ATOM 434 C THR A 29 2.075 17.569 -2.097 1.00 0.00 C ATOM 435 O THR A 29 2.946 17.529 -2.950 1.00 0.00 O ATOM 436 CB THR A 29 -0.191 16.442 -2.190 1.00 0.00 C ATOM 437 OG1 THR A 29 -0.829 15.185 -1.895 1.00 0.00 O ATOM 438 CG2 THR A 29 -0.345 16.772 -3.700 1.00 0.00 C ATOM 0 H THR A 29 0.591 16.127 0.209 1.00 0.00 H new ATOM 0 HA THR A 29 1.704 15.478 -2.343 1.00 0.00 H new ATOM 0 HB THR A 29 -0.652 17.263 -1.640 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.044 15.144 -0.940 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.403 16.853 -3.949 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.153 17.717 -3.919 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.107 15.978 -4.294 1.00 0.00 H new ATOM 446 N LYS A 30 1.767 18.705 -1.432 1.00 0.00 N ATOM 447 CA LYS A 30 2.407 19.968 -1.792 1.00 0.00 C ATOM 448 C LYS A 30 3.916 19.903 -1.690 1.00 0.00 C ATOM 449 O LYS A 30 4.590 20.464 -2.538 1.00 0.00 O ATOM 450 CB LYS A 30 1.855 21.197 -1.003 1.00 0.00 C ATOM 451 CG LYS A 30 2.346 21.382 0.465 1.00 0.00 C ATOM 452 CD LYS A 30 1.805 20.389 1.537 1.00 0.00 C ATOM 453 CE LYS A 30 0.266 20.452 1.736 1.00 0.00 C ATOM 454 NZ LYS A 30 -0.145 19.692 2.941 1.00 0.00 N ATOM 0 H LYS A 30 1.097 18.764 -0.665 1.00 0.00 H new ATOM 0 HA LYS A 30 2.145 20.122 -2.839 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.110 22.098 -1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.767 21.128 -0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.434 21.317 0.466 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.086 22.392 0.781 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.083 19.375 1.251 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.293 20.597 2.489 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.050 21.491 1.832 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.235 20.046 0.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.183 19.663 2.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.225 18.722 2.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.234 20.157 3.791 1.00 0.00 H new ATOM 468 N ILE A 31 4.466 19.236 -0.652 1.00 0.00 N ATOM 469 CA ILE A 31 5.913 19.238 -0.426 1.00 0.00 C ATOM 470 C ILE A 31 6.591 18.239 -1.337 1.00 0.00 C ATOM 471 O ILE A 31 7.638 18.575 -1.868 1.00 0.00 O ATOM 472 CB ILE A 31 6.286 19.025 1.077 1.00 0.00 C ATOM 473 CG1 ILE A 31 7.764 19.429 1.366 1.00 0.00 C ATOM 474 CG2 ILE A 31 6.024 17.570 1.545 1.00 0.00 C ATOM 475 CD1 ILE A 31 8.171 19.268 2.858 1.00 0.00 C ATOM 0 H ILE A 31 3.931 18.698 0.030 1.00 0.00 H new ATOM 0 HA ILE A 31 6.287 20.230 -0.681 1.00 0.00 H new ATOM 0 HB ILE A 31 5.632 19.682 1.651 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.426 18.821 0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.914 20.466 1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 31 6.298 17.471 2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.967 17.333 1.422 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.622 16.882 0.947 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.211 19.567 2.986 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.534 19.898 3.479 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.054 18.226 3.157 1.00 0.00 H new ATOM 487 N THR A 32 6.032 17.021 -1.538 1.00 0.00 N ATOM 488 CA THR A 32 6.683 16.022 -2.386 1.00 0.00 C ATOM 489 C THR A 32 6.072 16.075 -3.769 1.00 0.00 C ATOM 490 O THR A 32 6.770 16.441 -4.700 1.00 0.00 O ATOM 491 CB THR A 32 6.616 14.603 -1.746 1.00 0.00 C ATOM 492 OG1 THR A 32 7.129 14.640 -0.404 1.00 0.00 O ATOM 493 CG2 THR A 32 7.376 13.546 -2.592 1.00 0.00 C ATOM 0 H THR A 32 5.148 16.721 -1.128 1.00 0.00 H new ATOM 0 HA THR A 32 7.745 16.252 -2.477 1.00 0.00 H new ATOM 0 HB THR A 32 5.569 14.302 -1.720 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.395 13.737 -0.131 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.303 12.572 -2.108 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.935 13.491 -3.587 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.425 13.832 -2.675 1.00 0.00 H new ATOM 501 N ASP A 33 4.778 15.715 -3.932 1.00 0.00 N ATOM 502 CA ASP A 33 4.166 15.716 -5.259 1.00 0.00 C ATOM 503 C ASP A 33 2.677 15.514 -5.140 1.00 0.00 C ATOM 504 O ASP A 33 2.222 14.432 -4.807 1.00 0.00 O ATOM 505 CB ASP A 33 4.760 14.595 -6.149 1.00 0.00 C ATOM 506 CG ASP A 33 4.013 14.509 -7.456 1.00 0.00 C ATOM 507 OD1 ASP A 33 4.136 15.460 -8.274 1.00 0.00 O ATOM 508 OD2 ASP A 33 3.295 13.496 -7.679 1.00 0.00 O ATOM 0 H ASP A 33 4.159 15.428 -3.174 1.00 0.00 H new ATOM 0 HA ASP A 33 4.375 16.680 -5.723 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.815 14.793 -6.338 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.704 13.640 -5.627 1.00 0.00 H new