USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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 SER N :NH3+ 141:sc= 0.141 (180deg=0.00401) USER MOD Single : A 1 SER OG : rot 180:sc= 0.102 USER MOD Single : A 4 SER OG : rot 16:sc= 0.589 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -105:sc= -0.426 (180deg=-2.75!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.556 -8.866 -16.836 1.00 52.31 N ATOM 2 CA SER A 1 -11.175 -8.801 -18.242 1.00 61.50 C ATOM 3 C SER A 1 -10.044 -7.799 -18.453 1.00 72.10 C ATOM 4 O SER A 1 -10.284 -6.637 -18.781 1.00 63.12 O ATOM 5 CB SER A 1 -12.380 -8.417 -19.102 1.00 51.52 C ATOM 6 OG SER A 1 -13.551 -9.085 -18.667 1.00 74.23 O ATOM 0 H1 SER A 1 -12.589 -8.956 -16.760 1.00 52.31 H new ATOM 0 H2 SER A 1 -11.103 -9.690 -16.391 1.00 52.31 H new ATOM 0 H3 SER A 1 -11.248 -7.999 -16.352 1.00 52.31 H new ATOM 0 HA SER A 1 -10.823 -9.788 -18.543 1.00 61.50 H new ATOM 0 HB2 SER A 1 -12.534 -7.339 -19.056 1.00 51.52 H new ATOM 0 HB3 SER A 1 -12.181 -8.667 -20.144 1.00 51.52 H new ATOM 0 HG SER A 1 -14.307 -8.821 -19.232 1.00 74.23 H new ATOM 12 N TRP A 2 -8.813 -8.258 -18.262 1.00 44.30 N ATOM 13 CA TRP A 2 -7.644 -7.402 -18.431 1.00 42.21 C ATOM 14 C TRP A 2 -7.316 -7.214 -19.908 1.00 41.41 C ATOM 15 O TRP A 2 -6.994 -8.173 -20.610 1.00 23.20 O ATOM 16 CB TRP A 2 -6.440 -7.998 -17.701 1.00 25.24 C ATOM 17 CG TRP A 2 -6.514 -7.847 -16.211 1.00 63.33 C ATOM 18 CD1 TRP A 2 -6.815 -6.711 -15.517 1.00 14.23 C ATOM 19 CD2 TRP A 2 -6.280 -8.867 -15.234 1.00 30.11 C ATOM 20 NE1 TRP A 2 -6.783 -6.963 -14.166 1.00 53.33 N ATOM 21 CE2 TRP A 2 -6.458 -8.278 -13.967 1.00 32.33 C ATOM 22 CE3 TRP A 2 -5.940 -10.221 -15.306 1.00 2.42 C ATOM 23 CZ2 TRP A 2 -6.306 -8.997 -12.784 1.00 61.32 C ATOM 24 CZ3 TRP A 2 -5.789 -10.933 -14.131 1.00 43.32 C ATOM 25 CH2 TRP A 2 -5.972 -10.321 -12.884 1.00 54.31 C ATOM 0 H TRP A 2 -8.598 -9.217 -17.990 1.00 44.30 H new ATOM 0 HA TRP A 2 -7.874 -6.427 -18.002 1.00 42.21 H new ATOM 0 HB2 TRP A 2 -6.362 -9.057 -17.948 1.00 25.24 H new ATOM 0 HB3 TRP A 2 -5.531 -7.518 -18.063 1.00 25.24 H new ATOM 0 HD1 TRP A 2 -7.045 -5.755 -15.964 1.00 14.23 H new ATOM 0 HE1 TRP A 2 -6.971 -6.281 -13.431 1.00 53.33 H new ATOM 0 HE3 TRP A 2 -5.798 -10.702 -16.262 1.00 2.42 H new ATOM 0 HZ2 TRP A 2 -6.447 -8.527 -11.822 1.00 61.32 H new ATOM 0 HZ3 TRP A 2 -5.525 -11.979 -14.175 1.00 43.32 H new ATOM 0 HH2 TRP A 2 -5.847 -10.905 -11.984 1.00 54.31 H new ATOM 36 N LEU A 3 -7.400 -5.973 -20.375 1.00 4.33 N ATOM 37 CA LEU A 3 -7.111 -5.659 -21.770 1.00 12.21 C ATOM 38 C LEU A 3 -5.607 -5.622 -22.020 1.00 1.10 C ATOM 39 O LEU A 3 -5.083 -6.390 -22.827 1.00 3.24 O ATOM 40 CB LEU A 3 -7.736 -4.315 -22.151 1.00 31.53 C ATOM 41 CG LEU A 3 -8.700 -4.336 -23.338 1.00 4.12 C ATOM 42 CD1 LEU A 3 -9.950 -5.132 -22.997 1.00 63.01 C ATOM 43 CD2 LEU A 3 -9.065 -2.918 -23.753 1.00 24.11 C ATOM 0 H LEU A 3 -7.666 -5.168 -19.808 1.00 4.33 H new ATOM 0 HA LEU A 3 -7.544 -6.444 -22.390 1.00 12.21 H new ATOM 0 HB2 LEU A 3 -8.268 -3.925 -21.283 1.00 31.53 H new ATOM 0 HB3 LEU A 3 -6.932 -3.613 -22.374 1.00 31.53 H new ATOM 0 HG LEU A 3 -8.203 -4.823 -24.177 1.00 4.12 H new ATOM 0 HD11 LEU A 3 -10.624 -5.136 -23.854 1.00 63.01 H new ATOM 0 HD12 LEU A 3 -9.673 -6.157 -22.749 1.00 63.01 H new ATOM 0 HD13 LEU A 3 -10.451 -4.675 -22.143 1.00 63.01 H new ATOM 0 HD21 LEU A 3 -9.752 -2.952 -24.599 1.00 24.11 H new ATOM 0 HD22 LEU A 3 -9.543 -2.406 -22.918 1.00 24.11 H new ATOM 0 HD23 LEU A 3 -8.162 -2.379 -24.040 1.00 24.11 H new ATOM 55 N SER A 4 -4.918 -4.725 -21.321 1.00 62.51 N ATOM 56 CA SER A 4 -3.474 -4.587 -21.468 1.00 63.44 C ATOM 57 C SER A 4 -2.852 -4.001 -20.204 1.00 73.23 C ATOM 58 O SER A 4 -1.951 -3.165 -20.271 1.00 70.01 O ATOM 59 CB SER A 4 -3.145 -3.700 -22.671 1.00 21.14 C ATOM 60 OG SER A 4 -3.339 -4.399 -23.888 1.00 42.32 O ATOM 0 H SER A 4 -5.337 -4.083 -20.648 1.00 62.51 H new ATOM 0 HA SER A 4 -3.054 -5.579 -21.632 1.00 63.44 H new ATOM 0 HB2 SER A 4 -3.775 -2.811 -22.654 1.00 21.14 H new ATOM 0 HB3 SER A 4 -2.112 -3.360 -22.604 1.00 21.14 H new ATOM 0 HG SER A 4 -3.871 -5.205 -23.721 1.00 42.32 H new ATOM 66 N LYS A 5 -3.341 -4.446 -19.052 1.00 22.15 N ATOM 67 CA LYS A 5 -2.835 -3.968 -17.770 1.00 64.42 C ATOM 68 C LYS A 5 -1.317 -4.109 -17.698 1.00 55.32 C ATOM 69 O LYS A 5 -0.780 -5.212 -17.798 1.00 64.02 O ATOM 70 CB LYS A 5 -3.484 -4.743 -16.621 1.00 52.12 C ATOM 71 CG LYS A 5 -4.157 -3.852 -15.591 1.00 23.21 C ATOM 72 CD LYS A 5 -5.465 -3.284 -16.114 1.00 74.30 C ATOM 73 CE LYS A 5 -5.280 -1.883 -16.676 1.00 20.11 C ATOM 74 NZ LYS A 5 -6.522 -1.070 -16.560 1.00 32.11 N ATOM 0 H LYS A 5 -4.087 -5.137 -18.979 1.00 22.15 H new ATOM 0 HA LYS A 5 -3.090 -2.912 -17.678 1.00 64.42 H new ATOM 0 HB2 LYS A 5 -4.222 -5.433 -17.030 1.00 52.12 H new ATOM 0 HB3 LYS A 5 -2.724 -5.347 -16.126 1.00 52.12 H new ATOM 0 HG2 LYS A 5 -4.345 -4.423 -14.682 1.00 23.21 H new ATOM 0 HG3 LYS A 5 -3.487 -3.036 -15.321 1.00 23.21 H new ATOM 0 HD2 LYS A 5 -5.863 -3.939 -16.890 1.00 74.30 H new ATOM 0 HD3 LYS A 5 -6.200 -3.260 -15.309 1.00 74.30 H new ATOM 0 HE2 LYS A 5 -4.468 -1.384 -16.147 1.00 20.11 H new ATOM 0 HE3 LYS A 5 -4.985 -1.948 -17.723 1.00 20.11 H new ATOM 0 HZ1 LYS A 5 -6.355 -0.122 -16.954 1.00 32.11 H new ATOM 0 HZ2 LYS A 5 -7.290 -1.533 -17.086 1.00 32.11 H new ATOM 0 HZ3 LYS A 5 -6.790 -0.986 -15.559 1.00 32.11 H new ATOM 88 N THR A 6 -0.631 -2.984 -17.522 1.00 52.45 N ATOM 89 CA THR A 6 0.824 -2.981 -17.437 1.00 34.35 C ATOM 90 C THR A 6 1.291 -2.636 -16.027 1.00 74.01 C ATOM 91 O THR A 6 2.286 -1.935 -15.847 1.00 55.41 O ATOM 92 CB THR A 6 1.443 -1.980 -18.430 1.00 25.50 C ATOM 93 OG1 THR A 6 0.757 -0.726 -18.355 1.00 33.24 O ATOM 94 CG2 THR A 6 1.376 -2.517 -19.852 1.00 15.02 C ATOM 0 H THR A 6 -1.060 -2.063 -17.436 1.00 52.45 H new ATOM 0 HA THR A 6 1.158 -3.987 -17.692 1.00 34.35 H new ATOM 0 HB THR A 6 2.490 -1.836 -18.162 1.00 25.50 H new ATOM 0 HG1 THR A 6 1.158 -0.095 -18.989 1.00 33.24 H new ATOM 0 HG21 THR A 6 1.819 -1.793 -20.536 1.00 15.02 H new ATOM 0 HG22 THR A 6 1.925 -3.456 -19.912 1.00 15.02 H new ATOM 0 HG23 THR A 6 0.335 -2.687 -20.128 1.00 15.02 H new ATOM 102 N ALA A 7 0.566 -3.134 -15.030 1.00 43.12 N ATOM 103 CA ALA A 7 0.909 -2.880 -13.636 1.00 74.03 C ATOM 104 C ALA A 7 0.687 -4.123 -12.781 1.00 70.24 C ATOM 105 O ALA A 7 0.549 -4.034 -11.561 1.00 42.02 O ATOM 106 CB ALA A 7 0.094 -1.714 -13.097 1.00 12.13 C ATOM 0 H ALA A 7 -0.262 -3.715 -15.162 1.00 43.12 H new ATOM 0 HA ALA A 7 1.967 -2.623 -13.588 1.00 74.03 H new ATOM 0 HB1 ALA A 7 0.360 -1.535 -12.055 1.00 12.13 H new ATOM 0 HB2 ALA A 7 0.305 -0.820 -13.684 1.00 12.13 H new ATOM 0 HB3 ALA A 7 -0.968 -1.950 -13.165 1.00 12.13 H new ATOM 112 N LYS A 8 0.653 -5.283 -13.429 1.00 51.33 N ATOM 113 CA LYS A 8 0.448 -6.545 -12.729 1.00 64.22 C ATOM 114 C LYS A 8 1.427 -6.688 -11.568 1.00 64.33 C ATOM 115 O LYS A 8 1.129 -7.340 -10.567 1.00 53.41 O ATOM 116 CB LYS A 8 0.612 -7.720 -13.696 1.00 31.42 C ATOM 117 CG LYS A 8 0.223 -9.060 -13.095 1.00 62.34 C ATOM 118 CD LYS A 8 -1.275 -9.152 -12.859 1.00 1.35 C ATOM 119 CE LYS A 8 -1.605 -9.153 -11.374 1.00 35.11 C ATOM 120 NZ LYS A 8 -2.838 -8.372 -11.079 1.00 54.44 N ATOM 0 H LYS A 8 0.765 -5.375 -14.439 1.00 51.33 H new ATOM 0 HA LYS A 8 -0.566 -6.550 -12.329 1.00 64.22 H new ATOM 0 HB2 LYS A 8 0.004 -7.538 -14.582 1.00 31.42 H new ATOM 0 HB3 LYS A 8 1.650 -7.766 -14.026 1.00 31.42 H new ATOM 0 HG2 LYS A 8 0.537 -9.863 -13.761 1.00 62.34 H new ATOM 0 HG3 LYS A 8 0.750 -9.203 -12.152 1.00 62.34 H new ATOM 0 HD2 LYS A 8 -1.773 -8.312 -13.343 1.00 1.35 H new ATOM 0 HD3 LYS A 8 -1.662 -10.061 -13.320 1.00 1.35 H new ATOM 0 HE2 LYS A 8 -1.735 -10.180 -11.032 1.00 35.11 H new ATOM 0 HE3 LYS A 8 -0.768 -8.734 -10.816 1.00 35.11 H new ATOM 0 HZ1 LYS A 8 -3.029 -8.397 -10.057 1.00 54.44 H new ATOM 0 HZ2 LYS A 8 -2.705 -7.386 -11.382 1.00 54.44 H new ATOM 0 HZ3 LYS A 8 -3.642 -8.787 -11.591 1.00 54.44 H new ATOM 134 N LYS A 9 2.598 -6.074 -11.708 1.00 34.50 N ATOM 135 CA LYS A 9 3.620 -6.131 -10.670 1.00 43.52 C ATOM 136 C LYS A 9 4.783 -5.201 -11.001 1.00 41.55 C ATOM 137 O LYS A 9 5.946 -5.539 -10.776 1.00 13.14 O ATOM 138 CB LYS A 9 4.131 -7.564 -10.505 1.00 53.23 C ATOM 139 CG LYS A 9 4.137 -8.360 -11.799 1.00 4.31 C ATOM 140 CD LYS A 9 5.072 -7.744 -12.827 1.00 74.43 C ATOM 141 CE LYS A 9 6.526 -7.850 -12.393 1.00 75.14 C ATOM 142 NZ LYS A 9 7.306 -8.753 -13.284 1.00 32.42 N ATOM 0 H LYS A 9 2.862 -5.531 -12.530 1.00 34.50 H new ATOM 0 HA LYS A 9 3.169 -5.803 -9.733 1.00 43.52 H new ATOM 0 HB2 LYS A 9 5.143 -7.536 -10.101 1.00 53.23 H new ATOM 0 HB3 LYS A 9 3.510 -8.080 -9.773 1.00 53.23 H new ATOM 0 HG2 LYS A 9 4.444 -9.386 -11.595 1.00 4.31 H new ATOM 0 HG3 LYS A 9 3.126 -8.404 -12.205 1.00 4.31 H new ATOM 0 HD2 LYS A 9 4.940 -8.245 -13.786 1.00 74.43 H new ATOM 0 HD3 LYS A 9 4.811 -6.696 -12.976 1.00 74.43 H new ATOM 0 HE2 LYS A 9 6.979 -6.858 -12.395 1.00 75.14 H new ATOM 0 HE3 LYS A 9 6.573 -8.220 -11.369 1.00 75.14 H new ATOM 0 HZ1 LYS A 9 8.292 -8.799 -12.955 1.00 32.42 H new ATOM 0 HZ2 LYS A 9 6.890 -9.706 -13.263 1.00 32.42 H new ATOM 0 HZ3 LYS A 9 7.282 -8.386 -14.257 1.00 32.42 H new ATOM 156 N LEU A 10 4.463 -4.028 -11.536 1.00 54.45 N ATOM 157 CA LEU A 10 5.481 -3.047 -11.897 1.00 70.44 C ATOM 158 C LEU A 10 6.199 -2.527 -10.657 1.00 4.43 C ATOM 159 O LEU A 10 7.428 -2.526 -10.594 1.00 63.33 O ATOM 160 CB LEU A 10 4.848 -1.883 -12.661 1.00 1.32 C ATOM 161 CG LEU A 10 5.447 -1.576 -14.034 1.00 0.32 C ATOM 162 CD1 LEU A 10 6.955 -1.406 -13.932 1.00 51.45 C ATOM 163 CD2 LEU A 10 5.098 -2.676 -15.026 1.00 0.40 C ATOM 0 H LEU A 10 3.506 -3.733 -11.730 1.00 54.45 H new ATOM 0 HA LEU A 10 6.213 -3.538 -12.538 1.00 70.44 H new ATOM 0 HB2 LEU A 10 3.786 -2.093 -12.789 1.00 1.32 H new ATOM 0 HB3 LEU A 10 4.923 -0.987 -12.045 1.00 1.32 H new ATOM 0 HG LEU A 10 5.020 -0.640 -14.395 1.00 0.32 H new ATOM 0 HD11 LEU A 10 7.364 -1.188 -14.919 1.00 51.45 H new ATOM 0 HD12 LEU A 10 7.183 -0.583 -13.255 1.00 51.45 H new ATOM 0 HD13 LEU A 10 7.400 -2.325 -13.550 1.00 51.45 H new ATOM 0 HD21 LEU A 10 5.532 -2.441 -15.998 1.00 0.40 H new ATOM 0 HD22 LEU A 10 5.497 -3.626 -14.671 1.00 0.40 H new ATOM 0 HD23 LEU A 10 4.015 -2.750 -15.121 1.00 0.40 H new ATOM 175 N GLU A 11 5.424 -2.086 -9.671 1.00 54.01 N ATOM 176 CA GLU A 11 5.987 -1.564 -8.432 1.00 20.14 C ATOM 177 C GLU A 11 4.883 -1.127 -7.474 1.00 14.33 C ATOM 178 O GLU A 11 4.802 -1.605 -6.343 1.00 41.40 O ATOM 179 CB GLU A 11 6.919 -0.386 -8.725 1.00 32.30 C ATOM 180 CG GLU A 11 8.380 -0.676 -8.425 1.00 33.54 C ATOM 181 CD GLU A 11 9.323 0.250 -9.167 1.00 0.34 C ATOM 182 OE1 GLU A 11 9.156 0.406 -10.395 1.00 4.45 O ATOM 183 OE2 GLU A 11 10.227 0.819 -8.520 1.00 64.02 O ATOM 0 H GLU A 11 4.405 -2.080 -9.707 1.00 54.01 H new ATOM 0 HA GLU A 11 6.560 -2.362 -7.959 1.00 20.14 H new ATOM 0 HB2 GLU A 11 6.821 -0.108 -9.774 1.00 32.30 H new ATOM 0 HB3 GLU A 11 6.600 0.474 -8.136 1.00 32.30 H new ATOM 0 HG2 GLU A 11 8.553 -0.581 -7.353 1.00 33.54 H new ATOM 0 HG3 GLU A 11 8.604 -1.708 -8.694 1.00 33.54 H new ATOM 190 N ASN A 12 4.034 -0.214 -7.936 1.00 31.13 N ATOM 191 CA ASN A 12 2.935 0.289 -7.120 1.00 55.33 C ATOM 192 C ASN A 12 3.457 1.146 -5.971 1.00 44.45 C ATOM 193 O ASN A 12 3.370 2.374 -6.009 1.00 71.42 O ATOM 194 CB ASN A 12 2.107 -0.873 -6.568 1.00 63.44 C ATOM 195 CG ASN A 12 0.695 -0.892 -7.121 1.00 0.43 C ATOM 196 OD1 ASN A 12 -0.223 -0.327 -6.526 1.00 52.11 O ATOM 197 ND2 ASN A 12 0.515 -1.543 -8.264 1.00 4.11 N ATOM 0 H ASN A 12 4.086 0.192 -8.870 1.00 31.13 H new ATOM 0 HA ASN A 12 2.301 0.909 -7.754 1.00 55.33 H new ATOM 0 HB2 ASN A 12 2.601 -1.814 -6.809 1.00 63.44 H new ATOM 0 HB3 ASN A 12 2.067 -0.803 -5.481 1.00 63.44 H new ATOM 0 HD21 ASN A 12 -0.413 -1.589 -8.684 1.00 4.11 H new ATOM 0 HD22 ASN A 12 1.305 -1.997 -8.722 1.00 4.11 H new ATOM 204 N SER A 13 4.002 0.491 -4.951 1.00 72.34 N ATOM 205 CA SER A 13 4.536 1.192 -3.790 1.00 22.11 C ATOM 206 C SER A 13 5.974 0.764 -3.511 1.00 40.34 C ATOM 207 O SER A 13 6.594 1.220 -2.551 1.00 52.41 O ATOM 208 CB SER A 13 3.665 0.924 -2.561 1.00 4.11 C ATOM 209 OG SER A 13 2.489 1.714 -2.588 1.00 31.43 O ATOM 0 H SER A 13 4.085 -0.525 -4.905 1.00 72.34 H new ATOM 0 HA SER A 13 4.528 2.260 -4.006 1.00 22.11 H new ATOM 0 HB2 SER A 13 3.397 -0.132 -2.525 1.00 4.11 H new ATOM 0 HB3 SER A 13 4.232 1.140 -1.655 1.00 4.11 H new ATOM 0 HG SER A 13 1.948 1.523 -1.793 1.00 31.43 H new ATOM 215 N ALA A 14 6.498 -0.115 -4.359 1.00 51.01 N ATOM 216 CA ALA A 14 7.863 -0.603 -4.207 1.00 32.44 C ATOM 217 C ALA A 14 8.876 0.475 -4.574 1.00 1.32 C ATOM 218 O ALA A 14 10.063 0.358 -4.267 1.00 73.53 O ATOM 219 CB ALA A 14 8.078 -1.845 -5.060 1.00 54.40 C ATOM 0 H ALA A 14 5.998 -0.504 -5.158 1.00 51.01 H new ATOM 0 HA ALA A 14 8.014 -0.864 -3.160 1.00 32.44 H new ATOM 0 HB1 ALA A 14 9.102 -2.198 -4.937 1.00 54.40 H new ATOM 0 HB2 ALA A 14 7.384 -2.626 -4.747 1.00 54.40 H new ATOM 0 HB3 ALA A 14 7.902 -1.602 -6.108 1.00 54.40 H new ATOM 225 N LYS A 15 8.401 1.527 -5.233 1.00 23.30 N ATOM 226 CA LYS A 15 9.265 2.628 -5.642 1.00 61.22 C ATOM 227 C LYS A 15 9.423 3.643 -4.515 1.00 51.52 C ATOM 228 O LYS A 15 10.320 4.486 -4.546 1.00 10.22 O ATOM 229 CB LYS A 15 8.696 3.314 -6.886 1.00 2.40 C ATOM 230 CG LYS A 15 7.306 3.892 -6.680 1.00 25.30 C ATOM 231 CD LYS A 15 7.358 5.386 -6.409 1.00 71.04 C ATOM 232 CE LYS A 15 6.980 5.705 -4.971 1.00 40.42 C ATOM 233 NZ LYS A 15 6.080 6.889 -4.884 1.00 31.52 N ATOM 0 H LYS A 15 7.422 1.640 -5.495 1.00 23.30 H new ATOM 0 HA LYS A 15 10.247 2.219 -5.878 1.00 61.22 H new ATOM 0 HB2 LYS A 15 9.371 4.114 -7.191 1.00 2.40 H new ATOM 0 HB3 LYS A 15 8.664 2.595 -7.704 1.00 2.40 H new ATOM 0 HG2 LYS A 15 6.698 3.703 -7.564 1.00 25.30 H new ATOM 0 HG3 LYS A 15 6.821 3.386 -5.845 1.00 25.30 H new ATOM 0 HD2 LYS A 15 8.361 5.759 -6.614 1.00 71.04 H new ATOM 0 HD3 LYS A 15 6.680 5.904 -7.088 1.00 71.04 H new ATOM 0 HE2 LYS A 15 6.488 4.841 -4.525 1.00 40.42 H new ATOM 0 HE3 LYS A 15 7.884 5.892 -4.391 1.00 40.42 H new ATOM 0 HZ1 LYS A 15 6.618 7.709 -4.539 1.00 31.52 H new ATOM 0 HZ2 LYS A 15 5.692 7.100 -5.826 1.00 31.52 H new ATOM 0 HZ3 LYS A 15 5.300 6.685 -4.227 1.00 31.52 H new ATOM 247 N LYS A 16 8.546 3.557 -3.520 1.00 44.33 N ATOM 248 CA LYS A 16 8.589 4.467 -2.381 1.00 64.43 C ATOM 249 C LYS A 16 9.616 4.002 -1.353 1.00 13.32 C ATOM 250 O LYS A 16 10.257 4.818 -0.690 1.00 72.01 O ATOM 251 CB LYS A 16 7.208 4.566 -1.730 1.00 2.41 C ATOM 252 CG LYS A 16 6.997 5.850 -0.945 1.00 23.51 C ATOM 253 CD LYS A 16 6.881 7.053 -1.865 1.00 3.43 C ATOM 254 CE LYS A 16 7.308 8.334 -1.163 1.00 72.14 C ATOM 255 NZ LYS A 16 6.213 9.343 -1.137 1.00 31.23 N ATOM 0 H LYS A 16 7.797 2.866 -3.479 1.00 44.33 H new ATOM 0 HA LYS A 16 8.884 5.452 -2.744 1.00 64.43 H new ATOM 0 HB2 LYS A 16 6.444 4.494 -2.504 1.00 2.41 H new ATOM 0 HB3 LYS A 16 7.068 3.715 -1.063 1.00 2.41 H new ATOM 0 HG2 LYS A 16 6.094 5.764 -0.341 1.00 23.51 H new ATOM 0 HG3 LYS A 16 7.828 5.997 -0.256 1.00 23.51 H new ATOM 0 HD2 LYS A 16 7.500 6.898 -2.749 1.00 3.43 H new ATOM 0 HD3 LYS A 16 5.852 7.151 -2.210 1.00 3.43 H new ATOM 0 HE2 LYS A 16 7.615 8.104 -0.143 1.00 72.14 H new ATOM 0 HE3 LYS A 16 8.177 8.754 -1.670 1.00 72.14 H new ATOM 0 HZ1 LYS A 16 6.543 10.201 -0.651 1.00 31.23 H new ATOM 0 HZ2 LYS A 16 5.937 9.581 -2.111 1.00 31.23 H new ATOM 0 HZ3 LYS A 16 5.393 8.952 -0.631 1.00 31.23 H new ATOM 269 N ARG A 17 9.767 2.688 -1.226 1.00 40.02 N ATOM 270 CA ARG A 17 10.716 2.116 -0.279 1.00 31.04 C ATOM 271 C ARG A 17 12.152 2.372 -0.726 1.00 2.12 C ATOM 272 O ARG A 17 13.058 2.493 0.100 1.00 35.30 O ATOM 273 CB ARG A 17 10.477 0.612 -0.130 1.00 42.30 C ATOM 274 CG ARG A 17 10.956 -0.201 -1.321 1.00 62.13 C ATOM 275 CD ARG A 17 10.016 -1.359 -1.619 1.00 43.25 C ATOM 276 NE ARG A 17 10.548 -2.632 -1.142 1.00 21.41 N ATOM 277 CZ ARG A 17 9.966 -3.804 -1.371 1.00 72.21 C ATOM 278 NH1 ARG A 17 8.839 -3.863 -2.068 1.00 22.43 N ATOM 279 NH2 ARG A 17 10.511 -4.920 -0.903 1.00 53.04 N ATOM 0 H ARG A 17 9.244 1.999 -1.767 1.00 40.02 H new ATOM 0 HA ARG A 17 10.563 2.599 0.686 1.00 31.04 H new ATOM 0 HB2 ARG A 17 10.984 0.259 0.768 1.00 42.30 H new ATOM 0 HB3 ARG A 17 9.411 0.435 0.016 1.00 42.30 H new ATOM 0 HG2 ARG A 17 11.030 0.444 -2.197 1.00 62.13 H new ATOM 0 HG3 ARG A 17 11.957 -0.585 -1.122 1.00 62.13 H new ATOM 0 HD2 ARG A 17 9.050 -1.171 -1.150 1.00 43.25 H new ATOM 0 HD3 ARG A 17 9.843 -1.418 -2.694 1.00 43.25 H new ATOM 0 HE ARG A 17 11.414 -2.621 -0.603 1.00 21.41 H new ATOM 0 HH11 ARG A 17 8.417 -3.007 -2.429 1.00 22.43 H new ATOM 0 HH12 ARG A 17 8.394 -4.764 -2.243 1.00 22.43 H new ATOM 0 HH21 ARG A 17 11.378 -4.878 -0.367 1.00 53.04 H new ATOM 0 HH22 ARG A 17 10.063 -5.819 -1.080 1.00 53.04 H new ATOM 293 N ILE A 18 12.353 2.453 -2.037 1.00 15.32 N ATOM 294 CA ILE A 18 13.678 2.695 -2.593 1.00 51.40 C ATOM 295 C ILE A 18 13.970 4.189 -2.687 1.00 2.10 C ATOM 296 O ILE A 18 15.126 4.610 -2.638 1.00 52.22 O ATOM 297 CB ILE A 18 13.825 2.066 -3.991 1.00 25.12 C ATOM 298 CG1 ILE A 18 13.073 2.899 -5.031 1.00 65.31 C ATOM 299 CG2 ILE A 18 13.316 0.633 -3.983 1.00 33.53 C ATOM 300 CD1 ILE A 18 13.111 2.305 -6.422 1.00 42.50 C ATOM 0 H ILE A 18 11.615 2.355 -2.734 1.00 15.32 H new ATOM 0 HA ILE A 18 14.394 2.229 -1.916 1.00 51.40 H new ATOM 0 HB ILE A 18 14.882 2.054 -4.258 1.00 25.12 H new ATOM 0 HG12 ILE A 18 12.034 3.005 -4.718 1.00 65.31 H new ATOM 0 HG13 ILE A 18 13.501 3.901 -5.061 1.00 65.31 H new ATOM 0 HG21 ILE A 18 13.427 0.202 -4.978 1.00 33.53 H new ATOM 0 HG22 ILE A 18 13.892 0.046 -3.267 1.00 33.53 H new ATOM 0 HG23 ILE A 18 12.264 0.622 -3.698 1.00 33.53 H new ATOM 0 HD11 ILE A 18 12.558 2.948 -7.107 1.00 42.50 H new ATOM 0 HD12 ILE A 18 14.146 2.224 -6.755 1.00 42.50 H new ATOM 0 HD13 ILE A 18 12.656 1.314 -6.407 1.00 42.50 H new ATOM 312 N SER A 19 12.915 4.986 -2.820 1.00 74.23 N ATOM 313 CA SER A 19 13.058 6.433 -2.923 1.00 14.41 C ATOM 314 C SER A 19 13.639 7.014 -1.638 1.00 3.33 C ATOM 315 O SER A 19 14.089 8.159 -1.610 1.00 41.31 O ATOM 316 CB SER A 19 11.704 7.081 -3.222 1.00 21.22 C ATOM 317 OG SER A 19 11.716 7.729 -4.482 1.00 1.53 O ATOM 0 H SER A 19 11.951 4.654 -2.859 1.00 74.23 H new ATOM 0 HA SER A 19 13.745 6.648 -3.742 1.00 14.41 H new ATOM 0 HB2 SER A 19 10.923 6.321 -3.208 1.00 21.22 H new ATOM 0 HB3 SER A 19 11.462 7.802 -2.441 1.00 21.22 H new ATOM 0 HG SER A 19 10.839 8.133 -4.650 1.00 1.53 H new ATOM 323 N GLU A 20 13.626 6.215 -0.575 1.00 50.24 N ATOM 324 CA GLU A 20 14.151 6.650 0.713 1.00 3.25 C ATOM 325 C GLU A 20 15.666 6.473 0.772 1.00 51.05 C ATOM 326 O GLU A 20 16.394 7.385 1.162 1.00 71.40 O ATOM 327 CB GLU A 20 13.491 5.866 1.849 1.00 22.33 C ATOM 328 CG GLU A 20 13.053 6.736 3.015 1.00 31.34 C ATOM 329 CD GLU A 20 12.847 5.942 4.291 1.00 63.43 C ATOM 330 OE1 GLU A 20 12.532 4.737 4.196 1.00 11.21 O ATOM 331 OE2 GLU A 20 13.002 6.526 5.384 1.00 64.51 O ATOM 0 H GLU A 20 13.258 5.264 -0.581 1.00 50.24 H new ATOM 0 HA GLU A 20 13.921 7.709 0.830 1.00 3.25 H new ATOM 0 HB2 GLU A 20 12.623 5.335 1.457 1.00 22.33 H new ATOM 0 HB3 GLU A 20 14.189 5.111 2.212 1.00 22.33 H new ATOM 0 HG2 GLU A 20 13.803 7.508 3.189 1.00 31.34 H new ATOM 0 HG3 GLU A 20 12.125 7.245 2.755 1.00 31.34 H new ATOM 338 N GLY A 21 16.133 5.291 0.380 1.00 2.31 N ATOM 339 CA GLY A 21 17.558 5.015 0.396 1.00 73.24 C ATOM 340 C GLY A 21 18.278 5.613 -0.797 1.00 15.34 C ATOM 341 O GLY A 21 19.427 6.039 -0.686 1.00 5.42 O ATOM 0 H GLY A 21 15.551 4.521 0.052 1.00 2.31 H new ATOM 0 HA2 GLY A 21 17.991 5.411 1.314 1.00 73.24 H new ATOM 0 HA3 GLY A 21 17.716 3.937 0.409 1.00 73.24 H new ATOM 345 N ILE A 22 17.601 5.644 -1.940 1.00 10.23 N ATOM 346 CA ILE A 22 18.184 6.194 -3.157 1.00 51.32 C ATOM 347 C ILE A 22 18.241 7.717 -3.100 1.00 51.10 C ATOM 348 O ILE A 22 19.034 8.345 -3.801 1.00 14.41 O ATOM 349 CB ILE A 22 17.388 5.768 -4.405 1.00 10.11 C ATOM 350 CG1 ILE A 22 17.365 4.243 -4.526 1.00 21.03 C ATOM 351 CG2 ILE A 22 17.987 6.395 -5.655 1.00 21.10 C ATOM 352 CD1 ILE A 22 16.414 3.735 -5.586 1.00 72.03 C ATOM 0 H ILE A 22 16.649 5.295 -2.048 1.00 10.23 H new ATOM 0 HA ILE A 22 19.197 5.797 -3.229 1.00 51.32 H new ATOM 0 HB ILE A 22 16.362 6.121 -4.301 1.00 10.11 H new ATOM 0 HG12 ILE A 22 18.371 3.889 -4.752 1.00 21.03 H new ATOM 0 HG13 ILE A 22 17.086 3.815 -3.563 1.00 21.03 H new ATOM 0 HG21 ILE A 22 17.414 6.084 -6.528 1.00 21.10 H new ATOM 0 HG22 ILE A 22 17.956 7.481 -5.568 1.00 21.10 H new ATOM 0 HG23 ILE A 22 19.021 6.069 -5.766 1.00 21.10 H new ATOM 0 HD11 ILE A 22 16.450 2.646 -5.616 1.00 72.03 H new ATOM 0 HD12 ILE A 22 15.400 4.058 -5.350 1.00 72.03 H new ATOM 0 HD13 ILE A 22 16.705 4.134 -6.558 1.00 72.03 H new ATOM 364 N ALA A 23 17.396 8.304 -2.259 1.00 12.20 N ATOM 365 CA ALA A 23 17.352 9.753 -2.107 1.00 5.21 C ATOM 366 C ALA A 23 18.584 10.265 -1.368 1.00 22.34 C ATOM 367 O ALA A 23 19.102 11.339 -1.674 1.00 51.02 O ATOM 368 CB ALA A 23 16.085 10.169 -1.376 1.00 12.54 C ATOM 0 H ALA A 23 16.732 7.798 -1.672 1.00 12.20 H new ATOM 0 HA ALA A 23 17.346 10.198 -3.102 1.00 5.21 H new ATOM 0 HB1 ALA A 23 16.066 11.254 -1.270 1.00 12.54 H new ATOM 0 HB2 ALA A 23 15.214 9.845 -1.945 1.00 12.54 H new ATOM 0 HB3 ALA A 23 16.066 9.707 -0.389 1.00 12.54 H new ATOM 374 N ILE A 24 19.048 9.490 -0.393 1.00 32.40 N ATOM 375 CA ILE A 24 20.219 9.865 0.389 1.00 10.03 C ATOM 376 C ILE A 24 21.501 9.353 -0.259 1.00 75.04 C ATOM 377 O ILE A 24 22.567 9.947 -0.105 1.00 11.34 O ATOM 378 CB ILE A 24 20.133 9.322 1.828 1.00 53.11 C ATOM 379 CG1 ILE A 24 19.981 7.800 1.814 1.00 73.35 C ATOM 380 CG2 ILE A 24 18.972 9.969 2.569 1.00 22.34 C ATOM 381 CD1 ILE A 24 20.028 7.175 3.190 1.00 33.32 C ATOM 0 H ILE A 24 18.630 8.598 -0.126 1.00 32.40 H new ATOM 0 HA ILE A 24 20.241 10.954 0.421 1.00 10.03 H new ATOM 0 HB ILE A 24 21.057 9.571 2.351 1.00 53.11 H new ATOM 0 HG12 ILE A 24 19.035 7.542 1.339 1.00 73.35 H new ATOM 0 HG13 ILE A 24 20.773 7.370 1.201 1.00 73.35 H new ATOM 0 HG21 ILE A 24 18.924 9.575 3.584 1.00 22.34 H new ATOM 0 HG22 ILE A 24 19.119 11.048 2.605 1.00 22.34 H new ATOM 0 HG23 ILE A 24 18.040 9.747 2.049 1.00 22.34 H new ATOM 0 HD11 ILE A 24 19.914 6.094 3.103 1.00 33.32 H new ATOM 0 HD12 ILE A 24 20.985 7.402 3.660 1.00 33.32 H new ATOM 0 HD13 ILE A 24 19.219 7.577 3.800 1.00 33.32 H new ATOM 393 N ALA A 25 21.388 8.247 -0.988 1.00 15.12 N ATOM 394 CA ALA A 25 22.536 7.657 -1.664 1.00 22.13 C ATOM 395 C ALA A 25 23.086 8.595 -2.733 1.00 11.23 C ATOM 396 O ALA A 25 24.294 8.643 -2.968 1.00 14.41 O ATOM 397 CB ALA A 25 22.156 6.318 -2.279 1.00 2.15 C ATOM 0 H ALA A 25 20.512 7.742 -1.125 1.00 15.12 H new ATOM 0 HA ALA A 25 23.319 7.495 -0.923 1.00 22.13 H new ATOM 0 HB1 ALA A 25 23.023 5.889 -2.781 1.00 2.15 H new ATOM 0 HB2 ALA A 25 21.818 5.640 -1.495 1.00 2.15 H new ATOM 0 HB3 ALA A 25 21.354 6.464 -3.002 1.00 2.15 H new ATOM 403 N ILE A 26 22.193 9.338 -3.377 1.00 55.13 N ATOM 404 CA ILE A 26 22.589 10.275 -4.421 1.00 63.00 C ATOM 405 C ILE A 26 22.810 11.672 -3.851 1.00 14.10 C ATOM 406 O ILE A 26 23.569 12.466 -4.405 1.00 65.21 O ATOM 407 CB ILE A 26 21.535 10.350 -5.541 1.00 15.13 C ATOM 408 CG1 ILE A 26 21.239 8.952 -6.087 1.00 72.13 C ATOM 409 CG2 ILE A 26 22.009 11.271 -6.655 1.00 25.21 C ATOM 410 CD1 ILE A 26 22.477 8.198 -6.521 1.00 13.24 C ATOM 0 H ILE A 26 21.190 9.309 -3.194 1.00 55.13 H new ATOM 0 HA ILE A 26 23.525 9.904 -4.839 1.00 63.00 H new ATOM 0 HB ILE A 26 20.614 10.760 -5.126 1.00 15.13 H new ATOM 0 HG12 ILE A 26 20.721 8.374 -5.322 1.00 72.13 H new ATOM 0 HG13 ILE A 26 20.560 9.038 -6.935 1.00 72.13 H new ATOM 0 HG21 ILE A 26 21.253 11.313 -7.439 1.00 25.21 H new ATOM 0 HG22 ILE A 26 22.173 12.272 -6.255 1.00 25.21 H new ATOM 0 HG23 ILE A 26 22.941 10.889 -7.071 1.00 25.21 H new ATOM 0 HD11 ILE A 26 22.192 7.216 -6.897 1.00 13.24 H new ATOM 0 HD12 ILE A 26 22.985 8.755 -7.309 1.00 13.24 H new ATOM 0 HD13 ILE A 26 23.148 8.080 -5.670 1.00 13.24 H new ATOM 422 N GLN A 27 22.141 11.964 -2.740 1.00 41.10 N ATOM 423 CA GLN A 27 22.265 13.266 -2.094 1.00 62.52 C ATOM 424 C GLN A 27 23.722 13.573 -1.765 1.00 2.11 C ATOM 425 O GLN A 27 24.112 14.735 -1.654 1.00 62.41 O ATOM 426 CB GLN A 27 21.422 13.308 -0.819 1.00 32.13 C ATOM 427 CG GLN A 27 21.515 14.629 -0.072 1.00 33.55 C ATOM 428 CD GLN A 27 20.155 15.230 0.221 1.00 15.34 C ATOM 429 OE1 GLN A 27 19.377 14.684 1.005 1.00 51.24 O ATOM 430 NE2 GLN A 27 19.860 16.362 -0.407 1.00 53.14 N ATOM 0 H GLN A 27 21.508 11.317 -2.269 1.00 41.10 H new ATOM 0 HA GLN A 27 21.900 14.024 -2.787 1.00 62.52 H new ATOM 0 HB2 GLN A 27 20.380 13.118 -1.076 1.00 32.13 H new ATOM 0 HB3 GLN A 27 21.739 12.502 -0.157 1.00 32.13 H new ATOM 0 HG2 GLN A 27 22.050 14.475 0.865 1.00 33.55 H new ATOM 0 HG3 GLN A 27 22.101 15.335 -0.661 1.00 33.55 H new ATOM 0 HE21 GLN A 27 20.534 16.780 -1.048 1.00 53.14 H new ATOM 0 HE22 GLN A 27 18.959 16.814 -0.248 1.00 53.14 H new ATOM 439 N GLY A 28 24.523 12.523 -1.609 1.00 42.21 N ATOM 440 CA GLY A 28 25.928 12.703 -1.293 1.00 62.54 C ATOM 441 C GLY A 28 26.835 11.918 -2.220 1.00 64.40 C ATOM 442 O GLY A 28 27.972 11.603 -1.868 1.00 54.33 O ATOM 0 H GLY A 28 24.224 11.552 -1.696 1.00 42.21 H new ATOM 0 HA2 GLY A 28 26.179 13.762 -1.355 1.00 62.54 H new ATOM 0 HA3 GLY A 28 26.109 12.393 -0.264 1.00 62.54 H new ATOM 446 N GLY A 29 26.332 11.598 -3.409 1.00 12.45 N ATOM 447 CA GLY A 29 27.117 10.846 -4.369 1.00 45.23 C ATOM 448 C GLY A 29 28.399 11.558 -4.755 1.00 12.42 C ATOM 449 O GLY A 29 29.498 11.148 -4.383 1.00 4.01 O ATOM 0 H GLY A 29 25.394 11.847 -3.724 1.00 12.45 H new ATOM 0 HA2 GLY A 29 27.360 9.869 -3.950 1.00 45.23 H new ATOM 0 HA3 GLY A 29 26.520 10.670 -5.263 1.00 45.23 H new ATOM 453 N PRO A 30 28.265 12.652 -5.520 1.00 25.10 N ATOM 454 CA PRO A 30 29.412 13.445 -5.974 1.00 13.11 C ATOM 455 C PRO A 30 30.079 14.205 -4.833 1.00 11.22 C ATOM 456 O PRO A 30 31.267 14.523 -4.897 1.00 54.11 O ATOM 457 CB PRO A 30 28.792 14.422 -6.977 1.00 24.41 C ATOM 458 CG PRO A 30 27.368 14.542 -6.558 1.00 74.44 C ATOM 459 CD PRO A 30 26.985 13.199 -6.001 1.00 24.45 C ATOM 0 HA PRO A 30 30.198 12.820 -6.397 1.00 13.11 H new ATOM 0 HB2 PRO A 30 29.295 15.389 -6.951 1.00 24.41 H new ATOM 0 HB3 PRO A 30 28.874 14.047 -7.997 1.00 24.41 H new ATOM 0 HG2 PRO A 30 27.246 15.324 -5.809 1.00 74.44 H new ATOM 0 HG3 PRO A 30 26.734 14.809 -7.403 1.00 74.44 H new ATOM 0 HD2 PRO A 30 26.259 13.291 -5.194 1.00 24.45 H new ATOM 0 HD3 PRO A 30 26.536 12.561 -6.762 1.00 24.45 H new ATOM 467 N ARG A 31 29.308 14.493 -3.789 1.00 40.33 N ATOM 468 CA ARG A 31 29.825 15.217 -2.634 1.00 60.01 C ATOM 469 C ARG A 31 29.425 14.524 -1.335 1.00 12.12 C ATOM 470 O ARG A 31 29.735 15.003 -0.244 1.00 22.42 O ATOM 471 CB ARG A 31 29.310 16.658 -2.636 1.00 24.41 C ATOM 472 CG ARG A 31 30.311 17.661 -3.185 1.00 2.22 C ATOM 473 CD ARG A 31 31.079 18.350 -2.068 1.00 25.24 C ATOM 474 NE ARG A 31 32.409 18.775 -2.499 1.00 33.45 N ATOM 475 CZ ARG A 31 33.440 17.947 -2.623 1.00 43.10 C ATOM 476 NH1 ARG A 31 33.296 16.657 -2.351 1.00 44.43 N ATOM 477 NH2 ARG A 31 34.619 18.409 -3.021 1.00 11.23 N ATOM 0 H ARG A 31 28.323 14.236 -3.720 1.00 40.33 H new ATOM 0 HA ARG A 31 30.913 15.227 -2.700 1.00 60.01 H new ATOM 0 HB2 ARG A 31 28.396 16.708 -3.228 1.00 24.41 H new ATOM 0 HB3 ARG A 31 29.045 16.942 -1.617 1.00 24.41 H new ATOM 0 HG2 ARG A 31 31.010 17.153 -3.849 1.00 2.22 H new ATOM 0 HG3 ARG A 31 29.789 18.408 -3.783 1.00 2.22 H new ATOM 0 HD2 ARG A 31 30.516 19.217 -1.722 1.00 25.24 H new ATOM 0 HD3 ARG A 31 31.172 17.671 -1.220 1.00 25.24 H new ATOM 0 HE ARG A 31 32.553 19.761 -2.716 1.00 33.45 H new ATOM 0 HH11 ARG A 31 32.391 16.298 -2.046 1.00 44.43 H new ATOM 0 HH12 ARG A 31 34.090 16.024 -2.447 1.00 44.43 H new ATOM 0 HH21 ARG A 31 34.734 19.400 -3.232 1.00 11.23 H new ATOM 0 HH22 ARG A 31 35.410 17.773 -3.116 1.00 11.23 H new TER 491 ARG A 31