USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 VAL N :NH3+ 165:sc= -0.103 (180deg=-0.374) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 1.13 K(o=1.1,f=-0.0033) USER MOD Single : A 9 CYS SG : rot 74:sc= 1.03 USER MOD Single : A 13 LYS NZ :NH3+ -157:sc= -0.0821 (180deg=-0.512) USER MOD Single : A 14 ASN : amide:sc= -3.04 K(o=-3,f=-0.55) USER MOD Single : A 16 LYS NZ :NH3+ 152:sc= -0.146 (180deg=-1.15) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0127 X(o=-0.013,f=-0.013) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.984 1.604 -0.156 1.00 31.45 N ATOM 2 CA VAL A 1 1.003 1.214 -1.560 1.00 63.33 C ATOM 3 C VAL A 1 1.416 -0.245 -1.720 1.00 63.11 C ATOM 4 O VAL A 1 2.533 -0.628 -1.369 1.00 45.43 O ATOM 5 CB VAL A 1 1.964 2.100 -2.376 1.00 34.14 C ATOM 6 CG1 VAL A 1 3.344 2.119 -1.738 1.00 23.14 C ATOM 7 CG2 VAL A 1 2.039 1.618 -3.816 1.00 65.43 C ATOM 0 H1 VAL A 1 0.952 2.641 -0.084 1.00 31.45 H new ATOM 0 H2 VAL A 1 0.144 1.199 0.305 1.00 31.45 H new ATOM 0 H3 VAL A 1 1.842 1.250 0.314 1.00 31.45 H new ATOM 0 HA VAL A 1 -0.011 1.345 -1.938 1.00 63.33 H new ATOM 0 HB VAL A 1 1.578 3.119 -2.378 1.00 34.14 H new ATOM 0 HG11 VAL A 1 4.009 2.750 -2.328 1.00 23.14 H new ATOM 0 HG12 VAL A 1 3.271 2.516 -0.725 1.00 23.14 H new ATOM 0 HG13 VAL A 1 3.742 1.105 -1.703 1.00 23.14 H new ATOM 0 HG21 VAL A 1 2.722 2.255 -4.378 1.00 65.43 H new ATOM 0 HG22 VAL A 1 2.401 0.590 -3.837 1.00 65.43 H new ATOM 0 HG23 VAL A 1 1.048 1.663 -4.267 1.00 65.43 H new ATOM 17 N LEU A 2 0.509 -1.056 -2.252 1.00 72.20 N ATOM 18 CA LEU A 2 0.778 -2.475 -2.460 1.00 3.24 C ATOM 19 C LEU A 2 0.226 -2.943 -3.802 1.00 64.32 C ATOM 20 O LEU A 2 0.931 -3.580 -4.585 1.00 33.22 O ATOM 21 CB LEU A 2 0.166 -3.301 -1.327 1.00 64.43 C ATOM 22 CG LEU A 2 0.979 -4.512 -0.865 1.00 55.21 C ATOM 23 CD1 LEU A 2 1.280 -5.432 -2.038 1.00 0.30 C ATOM 24 CD2 LEU A 2 2.267 -4.063 -0.192 1.00 24.54 C ATOM 0 H LEU A 2 -0.420 -0.756 -2.548 1.00 72.20 H new ATOM 0 HA LEU A 2 1.859 -2.618 -2.463 1.00 3.24 H new ATOM 0 HB2 LEU A 2 0.009 -2.646 -0.470 1.00 64.43 H new ATOM 0 HB3 LEU A 2 -0.816 -3.648 -1.647 1.00 64.43 H new ATOM 0 HG LEU A 2 0.387 -5.068 -0.138 1.00 55.21 H new ATOM 0 HD11 LEU A 2 1.859 -6.288 -1.690 1.00 0.30 H new ATOM 0 HD12 LEU A 2 0.345 -5.781 -2.476 1.00 0.30 H new ATOM 0 HD13 LEU A 2 1.852 -4.888 -2.789 1.00 0.30 H new ATOM 0 HD21 LEU A 2 2.833 -4.937 0.130 1.00 24.54 H new ATOM 0 HD22 LEU A 2 2.864 -3.484 -0.897 1.00 24.54 H new ATOM 0 HD23 LEU A 2 2.029 -3.445 0.674 1.00 24.54 H new ATOM 36 N GLU A 3 -1.037 -2.621 -4.062 1.00 20.22 N ATOM 37 CA GLU A 3 -1.682 -3.008 -5.311 1.00 31.41 C ATOM 38 C GLU A 3 -0.885 -2.509 -6.513 1.00 22.44 C ATOM 39 O GLU A 3 -0.986 -3.057 -7.610 1.00 62.34 O ATOM 40 CB GLU A 3 -3.108 -2.457 -5.367 1.00 12.14 C ATOM 41 CG GLU A 3 -4.164 -3.451 -4.913 1.00 25.25 C ATOM 42 CD GLU A 3 -5.376 -2.777 -4.300 1.00 41.55 C ATOM 43 OE1 GLU A 3 -5.704 -1.649 -4.725 1.00 4.41 O ATOM 44 OE2 GLU A 3 -5.996 -3.376 -3.398 1.00 14.33 O ATOM 0 H GLU A 3 -1.634 -2.093 -3.425 1.00 20.22 H new ATOM 0 HA GLU A 3 -1.719 -4.097 -5.348 1.00 31.41 H new ATOM 0 HB2 GLU A 3 -3.169 -1.565 -4.743 1.00 12.14 H new ATOM 0 HB3 GLU A 3 -3.329 -2.147 -6.388 1.00 12.14 H new ATOM 0 HG2 GLU A 3 -4.480 -4.053 -5.765 1.00 25.25 H new ATOM 0 HG3 GLU A 3 -3.726 -4.134 -4.185 1.00 25.25 H new ATOM 51 N LYS A 4 -0.092 -1.465 -6.297 1.00 30.14 N ATOM 52 CA LYS A 4 0.724 -0.891 -7.360 1.00 1.34 C ATOM 53 C LYS A 4 1.953 -1.754 -7.629 1.00 53.41 C ATOM 54 O LYS A 4 2.392 -1.885 -8.772 1.00 34.03 O ATOM 55 CB LYS A 4 1.157 0.529 -6.988 1.00 13.43 C ATOM 56 CG LYS A 4 1.669 1.338 -8.167 1.00 62.43 C ATOM 57 CD LYS A 4 0.536 2.037 -8.899 1.00 34.14 C ATOM 58 CE LYS A 4 0.075 3.281 -8.154 1.00 22.42 C ATOM 59 NZ LYS A 4 0.903 4.470 -8.496 1.00 55.44 N ATOM 0 H LYS A 4 0.003 -0.999 -5.395 1.00 30.14 H new ATOM 0 HA LYS A 4 0.121 -0.855 -8.267 1.00 1.34 H new ATOM 0 HB2 LYS A 4 0.312 1.051 -6.539 1.00 13.43 H new ATOM 0 HB3 LYS A 4 1.938 0.475 -6.229 1.00 13.43 H new ATOM 0 HG2 LYS A 4 2.388 2.078 -7.816 1.00 62.43 H new ATOM 0 HG3 LYS A 4 2.199 0.681 -8.857 1.00 62.43 H new ATOM 0 HD2 LYS A 4 0.864 2.312 -9.901 1.00 34.14 H new ATOM 0 HD3 LYS A 4 -0.302 1.350 -9.016 1.00 34.14 H new ATOM 0 HE2 LYS A 4 -0.968 3.483 -8.396 1.00 22.42 H new ATOM 0 HE3 LYS A 4 0.124 3.101 -7.080 1.00 22.42 H new ATOM 0 HZ1 LYS A 4 0.558 5.297 -7.968 1.00 55.44 H new ATOM 0 HZ2 LYS A 4 1.895 4.287 -8.242 1.00 55.44 H new ATOM 0 HZ3 LYS A 4 0.836 4.658 -9.517 1.00 55.44 H new ATOM 73 N TRP A 5 2.501 -2.340 -6.571 1.00 43.14 N ATOM 74 CA TRP A 5 3.679 -3.192 -6.695 1.00 52.21 C ATOM 75 C TRP A 5 3.311 -4.545 -7.293 1.00 20.43 C ATOM 76 O TRP A 5 4.092 -5.138 -8.037 1.00 21.31 O ATOM 77 CB TRP A 5 4.339 -3.386 -5.329 1.00 50.10 C ATOM 78 CG TRP A 5 4.624 -2.097 -4.619 1.00 21.33 C ATOM 79 CD1 TRP A 5 4.311 -1.787 -3.326 1.00 74.22 C ATOM 80 CD2 TRP A 5 5.278 -0.946 -5.162 1.00 45.33 C ATOM 81 NE1 TRP A 5 4.731 -0.512 -3.034 1.00 15.14 N ATOM 82 CE2 TRP A 5 5.328 0.025 -4.143 1.00 0.21 C ATOM 83 CE3 TRP A 5 5.829 -0.641 -6.410 1.00 1.11 C ATOM 84 CZ2 TRP A 5 5.905 1.278 -4.336 1.00 21.43 C ATOM 85 CZ3 TRP A 5 6.401 0.603 -6.600 1.00 22.43 C ATOM 86 CH2 TRP A 5 6.436 1.549 -5.567 1.00 45.10 C ATOM 0 H TRP A 5 2.150 -2.241 -5.619 1.00 43.14 H new ATOM 0 HA TRP A 5 4.384 -2.700 -7.365 1.00 52.21 H new ATOM 0 HB2 TRP A 5 3.691 -4.001 -4.704 1.00 50.10 H new ATOM 0 HB3 TRP A 5 5.272 -3.935 -5.459 1.00 50.10 H new ATOM 0 HD1 TRP A 5 3.808 -2.447 -2.635 1.00 74.22 H new ATOM 0 HE1 TRP A 5 4.617 -0.042 -2.136 1.00 15.14 H new ATOM 0 HE3 TRP A 5 5.808 -1.364 -7.212 1.00 1.11 H new ATOM 0 HZ2 TRP A 5 5.932 2.009 -3.542 1.00 21.43 H new ATOM 0 HZ3 TRP A 5 6.828 0.850 -7.561 1.00 22.43 H new ATOM 0 HH2 TRP A 5 6.891 2.512 -5.746 1.00 45.10 H new ATOM 97 N ARG A 6 2.118 -5.029 -6.963 1.00 12.35 N ATOM 98 CA ARG A 6 1.648 -6.313 -7.467 1.00 31.54 C ATOM 99 C ARG A 6 1.247 -6.208 -8.935 1.00 45.22 C ATOM 100 O ARG A 6 1.281 -7.194 -9.670 1.00 44.54 O ATOM 101 CB ARG A 6 0.461 -6.807 -6.638 1.00 32.23 C ATOM 102 CG ARG A 6 0.391 -8.321 -6.514 1.00 44.45 C ATOM 103 CD ARG A 6 -0.266 -8.744 -5.210 1.00 52.23 C ATOM 104 NE ARG A 6 -1.546 -8.072 -4.999 1.00 61.15 N ATOM 105 CZ ARG A 6 -2.328 -8.294 -3.949 1.00 3.44 C ATOM 106 NH1 ARG A 6 -1.962 -9.164 -3.018 1.00 21.12 N ATOM 107 NH2 ARG A 6 -3.478 -7.643 -3.827 1.00 61.31 N ATOM 0 H ARG A 6 1.459 -4.551 -6.348 1.00 12.35 H new ATOM 0 HA ARG A 6 2.466 -7.029 -7.382 1.00 31.54 H new ATOM 0 HB2 ARG A 6 0.520 -6.372 -5.640 1.00 32.23 H new ATOM 0 HB3 ARG A 6 -0.462 -6.445 -7.090 1.00 32.23 H new ATOM 0 HG2 ARG A 6 -0.170 -8.730 -7.354 1.00 44.45 H new ATOM 0 HG3 ARG A 6 1.397 -8.738 -6.568 1.00 44.45 H new ATOM 0 HD2 ARG A 6 -0.420 -9.823 -5.215 1.00 52.23 H new ATOM 0 HD3 ARG A 6 0.402 -8.521 -4.378 1.00 52.23 H new ATOM 0 HE ARG A 6 -1.856 -7.395 -5.696 1.00 61.15 H new ATOM 0 HH11 ARG A 6 -1.078 -9.665 -3.107 1.00 21.12 H new ATOM 0 HH12 ARG A 6 -2.565 -9.333 -2.212 1.00 21.12 H new ATOM 0 HH21 ARG A 6 -3.762 -6.971 -4.540 1.00 61.31 H new ATOM 0 HH22 ARG A 6 -4.078 -7.814 -3.020 1.00 61.31 H new ATOM 121 N ASN A 7 0.868 -5.005 -9.355 1.00 20.03 N ATOM 122 CA ASN A 7 0.460 -4.771 -10.735 1.00 51.41 C ATOM 123 C ASN A 7 1.663 -4.422 -11.606 1.00 61.44 C ATOM 124 O ASN A 7 1.653 -4.649 -12.817 1.00 64.50 O ATOM 125 CB ASN A 7 -0.573 -3.644 -10.799 1.00 52.10 C ATOM 126 CG ASN A 7 -1.998 -4.163 -10.762 1.00 4.02 C ATOM 127 OD1 ASN A 7 -2.485 -4.741 -11.733 1.00 72.13 O ATOM 128 ND2 ASN A 7 -2.673 -3.958 -9.637 1.00 4.13 N ATOM 0 H ASN A 7 0.835 -4.178 -8.759 1.00 20.03 H new ATOM 0 HA ASN A 7 0.012 -5.689 -11.116 1.00 51.41 H new ATOM 0 HB2 ASN A 7 -0.416 -2.963 -9.963 1.00 52.10 H new ATOM 0 HB3 ASN A 7 -0.422 -3.068 -11.712 1.00 52.10 H new ATOM 0 HD21 ASN A 7 -3.636 -4.285 -9.553 1.00 4.13 H new ATOM 0 HD22 ASN A 7 -2.229 -3.474 -8.857 1.00 4.13 H new ATOM 135 N LEU A 8 2.698 -3.871 -10.983 1.00 1.42 N ATOM 136 CA LEU A 8 3.910 -3.491 -11.700 1.00 62.34 C ATOM 137 C LEU A 8 4.723 -4.723 -12.086 1.00 74.24 C ATOM 138 O LEU A 8 5.398 -4.736 -13.116 1.00 42.22 O ATOM 139 CB LEU A 8 4.762 -2.553 -10.843 1.00 55.01 C ATOM 140 CG LEU A 8 4.439 -1.063 -10.957 1.00 3.53 C ATOM 141 CD1 LEU A 8 5.158 -0.277 -9.871 1.00 41.21 C ATOM 142 CD2 LEU A 8 4.816 -0.539 -12.335 1.00 3.11 C ATOM 0 H LEU A 8 2.723 -3.677 -9.982 1.00 1.42 H new ATOM 0 HA LEU A 8 3.615 -2.972 -12.612 1.00 62.34 H new ATOM 0 HB2 LEU A 8 4.655 -2.849 -9.799 1.00 55.01 H new ATOM 0 HB3 LEU A 8 5.809 -2.699 -11.110 1.00 55.01 H new ATOM 0 HG LEU A 8 3.365 -0.932 -10.822 1.00 3.53 H new ATOM 0 HD11 LEU A 8 4.916 0.782 -9.968 1.00 41.21 H new ATOM 0 HD12 LEU A 8 4.839 -0.634 -8.892 1.00 41.21 H new ATOM 0 HD13 LEU A 8 6.234 -0.414 -9.974 1.00 41.21 H new ATOM 0 HD21 LEU A 8 4.579 0.523 -12.398 1.00 3.11 H new ATOM 0 HD22 LEU A 8 5.884 -0.683 -12.499 1.00 3.11 H new ATOM 0 HD23 LEU A 8 4.256 -1.081 -13.096 1.00 3.11 H new ATOM 154 N CYS A 9 4.650 -5.757 -11.256 1.00 24.04 N ATOM 155 CA CYS A 9 5.378 -6.995 -11.511 1.00 22.14 C ATOM 156 C CYS A 9 4.908 -7.645 -12.808 1.00 35.14 C ATOM 157 O CYS A 9 5.591 -8.500 -13.369 1.00 32.51 O ATOM 158 CB CYS A 9 5.197 -7.967 -10.344 1.00 31.21 C ATOM 159 SG CYS A 9 6.011 -7.446 -8.816 1.00 31.13 S ATOM 0 H CYS A 9 4.094 -5.763 -10.401 1.00 24.04 H new ATOM 0 HA CYS A 9 6.436 -6.752 -11.611 1.00 22.14 H new ATOM 0 HB2 CYS A 9 4.131 -8.092 -10.151 1.00 31.21 H new ATOM 0 HB3 CYS A 9 5.585 -8.943 -10.635 1.00 31.21 H new ATOM 0 HG CYS A 9 5.346 -6.464 -8.283 1.00 31.13 H new ATOM 165 N GLY A 10 3.734 -7.234 -13.278 1.00 12.21 N ATOM 166 CA GLY A 10 3.191 -7.788 -14.504 1.00 54.23 C ATOM 167 C GLY A 10 3.825 -7.186 -15.743 1.00 34.11 C ATOM 168 O GLY A 10 3.467 -7.540 -16.867 1.00 11.35 O ATOM 0 H GLY A 10 3.150 -6.527 -12.831 1.00 12.21 H new ATOM 0 HA2 GLY A 10 3.343 -8.867 -14.510 1.00 54.23 H new ATOM 0 HA3 GLY A 10 2.115 -7.617 -14.531 1.00 54.23 H new ATOM 172 N VAL A 11 4.768 -6.272 -15.539 1.00 21.35 N ATOM 173 CA VAL A 11 5.453 -5.619 -16.648 1.00 20.33 C ATOM 174 C VAL A 11 6.966 -5.761 -16.520 1.00 35.33 C ATOM 175 O VAL A 11 7.673 -5.907 -17.517 1.00 11.22 O ATOM 176 CB VAL A 11 5.094 -4.124 -16.727 1.00 13.42 C ATOM 177 CG1 VAL A 11 5.929 -3.429 -17.792 1.00 31.34 C ATOM 178 CG2 VAL A 11 3.608 -3.947 -17.003 1.00 43.23 C ATOM 0 H VAL A 11 5.075 -5.967 -14.615 1.00 21.35 H new ATOM 0 HA VAL A 11 5.120 -6.114 -17.561 1.00 20.33 H new ATOM 0 HB VAL A 11 5.319 -3.663 -15.765 1.00 13.42 H new ATOM 0 HG11 VAL A 11 5.661 -2.373 -17.833 1.00 31.34 H new ATOM 0 HG12 VAL A 11 6.986 -3.526 -17.546 1.00 31.34 H new ATOM 0 HG13 VAL A 11 5.739 -3.889 -18.761 1.00 31.34 H new ATOM 0 HG21 VAL A 11 3.372 -2.884 -17.056 1.00 43.23 H new ATOM 0 HG22 VAL A 11 3.355 -4.422 -17.951 1.00 43.23 H new ATOM 0 HG23 VAL A 11 3.032 -4.407 -16.201 1.00 43.23 H new ATOM 188 N VAL A 12 7.456 -5.719 -15.285 1.00 0.30 N ATOM 189 CA VAL A 12 8.885 -5.844 -15.025 1.00 62.44 C ATOM 190 C VAL A 12 9.408 -7.203 -15.476 1.00 64.55 C ATOM 191 O VAL A 12 10.575 -7.341 -15.846 1.00 32.22 O ATOM 192 CB VAL A 12 9.203 -5.655 -13.530 1.00 51.33 C ATOM 193 CG1 VAL A 12 8.736 -6.860 -12.728 1.00 3.20 C ATOM 194 CG2 VAL A 12 10.691 -5.414 -13.329 1.00 3.42 C ATOM 0 H VAL A 12 6.884 -5.599 -14.449 1.00 0.30 H new ATOM 0 HA VAL A 12 9.380 -5.059 -15.596 1.00 62.44 H new ATOM 0 HB VAL A 12 8.664 -4.779 -13.169 1.00 51.33 H new ATOM 0 HG11 VAL A 12 8.969 -6.708 -11.674 1.00 3.20 H new ATOM 0 HG12 VAL A 12 7.659 -6.982 -12.848 1.00 3.20 H new ATOM 0 HG13 VAL A 12 9.244 -7.755 -13.087 1.00 3.20 H new ATOM 0 HG21 VAL A 12 10.898 -5.283 -12.267 1.00 3.42 H new ATOM 0 HG22 VAL A 12 11.252 -6.269 -13.705 1.00 3.42 H new ATOM 0 HG23 VAL A 12 10.991 -4.517 -13.871 1.00 3.42 H new ATOM 204 N LYS A 13 8.538 -8.207 -15.445 1.00 14.44 N ATOM 205 CA LYS A 13 8.909 -9.556 -15.852 1.00 25.43 C ATOM 206 C LYS A 13 7.898 -10.124 -16.843 1.00 3.22 C ATOM 207 O LYS A 13 7.397 -11.233 -16.666 1.00 21.23 O ATOM 208 CB LYS A 13 9.009 -10.471 -14.629 1.00 1.24 C ATOM 209 CG LYS A 13 10.309 -10.317 -13.858 1.00 40.32 C ATOM 210 CD LYS A 13 10.630 -11.563 -13.051 1.00 61.41 C ATOM 211 CE LYS A 13 9.832 -11.611 -11.757 1.00 53.23 C ATOM 212 NZ LYS A 13 10.206 -10.504 -10.834 1.00 55.20 N ATOM 0 H LYS A 13 7.569 -8.111 -15.141 1.00 14.44 H new ATOM 0 HA LYS A 13 9.882 -9.505 -16.341 1.00 25.43 H new ATOM 0 HB2 LYS A 13 8.173 -10.263 -13.961 1.00 1.24 H new ATOM 0 HB3 LYS A 13 8.909 -11.507 -14.952 1.00 1.24 H new ATOM 0 HG2 LYS A 13 11.123 -10.113 -14.553 1.00 40.32 H new ATOM 0 HG3 LYS A 13 10.237 -9.458 -13.190 1.00 40.32 H new ATOM 0 HD2 LYS A 13 10.412 -12.449 -13.647 1.00 61.41 H new ATOM 0 HD3 LYS A 13 11.696 -11.586 -12.823 1.00 61.41 H new ATOM 0 HE2 LYS A 13 8.768 -11.551 -11.984 1.00 53.23 H new ATOM 0 HE3 LYS A 13 9.999 -12.568 -11.263 1.00 53.23 H new ATOM 0 HZ1 LYS A 13 9.961 -10.768 -9.858 1.00 55.20 H new ATOM 0 HZ2 LYS A 13 11.229 -10.328 -10.899 1.00 55.20 H new ATOM 0 HZ3 LYS A 13 9.689 -9.641 -11.099 1.00 55.20 H new ATOM 226 N ASN A 14 7.604 -9.355 -17.887 1.00 25.42 N ATOM 227 CA ASN A 14 6.654 -9.783 -18.907 1.00 14.33 C ATOM 228 C ASN A 14 7.231 -9.587 -20.305 1.00 43.31 C ATOM 229 O ASN A 14 6.706 -8.828 -21.120 1.00 72.01 O ATOM 230 CB ASN A 14 5.343 -9.004 -18.770 1.00 64.41 C ATOM 231 CG ASN A 14 4.175 -9.720 -19.421 1.00 45.34 C ATOM 232 OD1 ASN A 14 3.334 -10.305 -18.740 1.00 14.11 O ATOM 233 ND2 ASN A 14 4.120 -9.676 -20.747 1.00 51.34 N ATOM 0 H ASN A 14 8.010 -8.433 -18.048 1.00 25.42 H new ATOM 0 HA ASN A 14 6.456 -10.845 -18.761 1.00 14.33 H new ATOM 0 HB2 ASN A 14 5.126 -8.846 -17.714 1.00 64.41 H new ATOM 0 HB3 ASN A 14 5.460 -8.019 -19.222 1.00 64.41 H new ATOM 0 HD21 ASN A 14 3.358 -10.139 -21.241 1.00 51.34 H new ATOM 0 HD22 ASN A 14 4.840 -9.179 -21.271 1.00 51.34 H new ATOM 240 N PRO A 15 8.339 -10.287 -20.591 1.00 72.12 N ATOM 241 CA PRO A 15 9.012 -10.208 -21.891 1.00 74.13 C ATOM 242 C PRO A 15 8.196 -10.855 -23.006 1.00 4.20 C ATOM 243 O PRO A 15 8.429 -10.599 -24.188 1.00 32.42 O ATOM 244 CB PRO A 15 10.314 -10.980 -21.664 1.00 52.13 C ATOM 245 CG PRO A 15 10.007 -11.921 -20.551 1.00 61.31 C ATOM 246 CD PRO A 15 9.019 -11.210 -19.668 1.00 24.51 C ATOM 0 HA PRO A 15 9.162 -9.177 -22.210 1.00 74.13 H new ATOM 0 HB2 PRO A 15 10.618 -11.516 -22.563 1.00 52.13 H new ATOM 0 HB3 PRO A 15 11.132 -10.309 -21.401 1.00 52.13 H new ATOM 0 HG2 PRO A 15 9.590 -12.853 -20.932 1.00 61.31 H new ATOM 0 HG3 PRO A 15 10.910 -12.179 -19.998 1.00 61.31 H new ATOM 0 HD2 PRO A 15 8.318 -11.906 -19.207 1.00 24.51 H new ATOM 0 HD3 PRO A 15 9.516 -10.675 -18.858 1.00 24.51 H new ATOM 254 N LYS A 16 7.240 -11.693 -22.623 1.00 33.42 N ATOM 255 CA LYS A 16 6.388 -12.376 -23.589 1.00 71.25 C ATOM 256 C LYS A 16 5.533 -11.377 -24.363 1.00 2.02 C ATOM 257 O LYS A 16 5.265 -11.563 -25.550 1.00 22.32 O ATOM 258 CB LYS A 16 5.489 -13.391 -22.880 1.00 75.12 C ATOM 259 CG LYS A 16 4.467 -12.755 -21.953 1.00 70.32 C ATOM 260 CD LYS A 16 3.102 -12.653 -22.614 1.00 23.35 C ATOM 261 CE LYS A 16 2.029 -12.249 -21.615 1.00 33.23 C ATOM 262 NZ LYS A 16 0.771 -13.023 -21.809 1.00 21.14 N ATOM 0 H LYS A 16 7.035 -11.916 -21.649 1.00 33.42 H new ATOM 0 HA LYS A 16 7.031 -12.901 -24.295 1.00 71.25 H new ATOM 0 HB2 LYS A 16 4.967 -13.987 -23.629 1.00 75.12 H new ATOM 0 HB3 LYS A 16 6.112 -14.076 -22.305 1.00 75.12 H new ATOM 0 HG2 LYS A 16 4.387 -13.344 -21.039 1.00 70.32 H new ATOM 0 HG3 LYS A 16 4.807 -11.761 -21.662 1.00 70.32 H new ATOM 0 HD2 LYS A 16 3.142 -11.923 -23.422 1.00 23.35 H new ATOM 0 HD3 LYS A 16 2.841 -13.612 -23.062 1.00 23.35 H new ATOM 0 HE2 LYS A 16 2.399 -12.405 -20.602 1.00 33.23 H new ATOM 0 HE3 LYS A 16 1.820 -11.184 -21.717 1.00 33.23 H new ATOM 0 HZ1 LYS A 16 0.265 -13.096 -20.903 1.00 21.14 H new ATOM 0 HZ2 LYS A 16 0.169 -12.538 -22.504 1.00 21.14 H new ATOM 0 HZ3 LYS A 16 1.000 -13.977 -22.155 1.00 21.14 H new ATOM 276 N ARG A 17 5.110 -10.316 -23.683 1.00 33.51 N ATOM 277 CA ARG A 17 4.286 -9.288 -24.307 1.00 32.12 C ATOM 278 C ARG A 17 5.061 -7.981 -24.447 1.00 61.41 C ATOM 279 O ARG A 17 4.830 -7.208 -25.377 1.00 2.25 O ATOM 280 CB ARG A 17 3.016 -9.055 -23.486 1.00 40.53 C ATOM 281 CG ARG A 17 1.876 -8.449 -24.288 1.00 54.22 C ATOM 282 CD ARG A 17 1.426 -9.377 -25.406 1.00 45.43 C ATOM 283 NE ARG A 17 1.236 -10.746 -24.937 1.00 74.44 N ATOM 284 CZ ARG A 17 1.226 -11.804 -25.741 1.00 43.14 C ATOM 285 NH1 ARG A 17 1.397 -11.649 -27.047 1.00 74.50 N ATOM 286 NH2 ARG A 17 1.047 -13.019 -25.239 1.00 52.13 N ATOM 0 H ARG A 17 5.324 -10.146 -22.700 1.00 33.51 H new ATOM 0 HA ARG A 17 4.009 -9.634 -25.303 1.00 32.12 H new ATOM 0 HB2 ARG A 17 2.687 -10.004 -23.063 1.00 40.53 H new ATOM 0 HB3 ARG A 17 3.250 -8.397 -22.649 1.00 40.53 H new ATOM 0 HG2 ARG A 17 1.035 -8.240 -23.627 1.00 54.22 H new ATOM 0 HG3 ARG A 17 2.194 -7.496 -24.711 1.00 54.22 H new ATOM 0 HD2 ARG A 17 0.493 -9.007 -25.831 1.00 45.43 H new ATOM 0 HD3 ARG A 17 2.167 -9.367 -26.206 1.00 45.43 H new ATOM 0 HE ARG A 17 1.104 -10.899 -23.937 1.00 74.44 H new ATOM 0 HH11 ARG A 17 1.537 -10.716 -27.436 1.00 74.50 H new ATOM 0 HH12 ARG A 17 1.389 -12.462 -27.662 1.00 74.50 H new ATOM 0 HH21 ARG A 17 0.917 -13.142 -24.235 1.00 52.13 H new ATOM 0 HH22 ARG A 17 1.040 -13.830 -25.857 1.00 52.13 H new ATOM 300 N ARG A 18 5.981 -7.742 -23.518 1.00 32.32 N ATOM 301 CA ARG A 18 6.789 -6.529 -23.537 1.00 14.12 C ATOM 302 C ARG A 18 8.258 -6.858 -23.782 1.00 63.03 C ATOM 303 O ARG A 18 8.617 -8.014 -24.008 1.00 41.12 O ATOM 304 CB ARG A 18 6.638 -5.770 -22.217 1.00 44.12 C ATOM 305 CG ARG A 18 5.361 -4.951 -22.127 1.00 70.24 C ATOM 306 CD ARG A 18 5.297 -4.158 -20.831 1.00 63.25 C ATOM 307 NE ARG A 18 6.293 -3.090 -20.794 1.00 32.42 N ATOM 308 CZ ARG A 18 6.180 -1.956 -21.476 1.00 62.22 C ATOM 309 NH1 ARG A 18 5.121 -1.744 -22.245 1.00 10.52 N ATOM 310 NH2 ARG A 18 7.128 -1.032 -21.390 1.00 42.22 N ATOM 0 H ARG A 18 6.185 -8.373 -22.743 1.00 32.32 H new ATOM 0 HA ARG A 18 6.435 -5.899 -24.353 1.00 14.12 H new ATOM 0 HB2 ARG A 18 6.661 -6.483 -21.393 1.00 44.12 H new ATOM 0 HB3 ARG A 18 7.494 -5.108 -22.089 1.00 44.12 H new ATOM 0 HG2 ARG A 18 5.305 -4.269 -22.975 1.00 70.24 H new ATOM 0 HG3 ARG A 18 4.498 -5.613 -22.193 1.00 70.24 H new ATOM 0 HD2 ARG A 18 4.301 -3.729 -20.717 1.00 63.25 H new ATOM 0 HD3 ARG A 18 5.454 -4.829 -19.987 1.00 63.25 H new ATOM 0 HE ARG A 18 7.121 -3.222 -20.213 1.00 32.42 H new ATOM 0 HH11 ARG A 18 4.391 -2.453 -22.314 1.00 10.52 H new ATOM 0 HH12 ARG A 18 5.037 -0.872 -22.768 1.00 10.52 H new ATOM 0 HH21 ARG A 18 7.944 -1.192 -20.800 1.00 42.22 H new ATOM 0 HH22 ARG A 18 7.041 -0.161 -21.914 1.00 42.22 H new ATOM 324 N PHE A 19 9.104 -5.834 -23.737 1.00 21.12 N ATOM 325 CA PHE A 19 10.535 -6.014 -23.955 1.00 54.05 C ATOM 326 C PHE A 19 11.280 -6.111 -22.628 1.00 0.34 C ATOM 327 O PHE A 19 10.666 -6.209 -21.565 1.00 24.21 O ATOM 328 CB PHE A 19 11.095 -4.856 -24.785 1.00 31.35 C ATOM 329 CG PHE A 19 10.297 -4.565 -26.023 1.00 52.21 C ATOM 330 CD1 PHE A 19 10.350 -5.418 -27.114 1.00 12.50 C ATOM 331 CD2 PHE A 19 9.493 -3.438 -26.097 1.00 23.55 C ATOM 332 CE1 PHE A 19 9.617 -5.151 -28.255 1.00 61.11 C ATOM 333 CE2 PHE A 19 8.758 -3.167 -27.235 1.00 31.10 C ATOM 334 CZ PHE A 19 8.819 -4.025 -28.315 1.00 62.23 C ATOM 0 H PHE A 19 8.824 -4.871 -23.552 1.00 21.12 H new ATOM 0 HA PHE A 19 10.680 -6.947 -24.500 1.00 54.05 H new ATOM 0 HB2 PHE A 19 11.130 -3.960 -24.166 1.00 31.35 H new ATOM 0 HB3 PHE A 19 12.121 -5.087 -25.070 1.00 31.35 H new ATOM 0 HD1 PHE A 19 10.971 -6.301 -27.072 1.00 12.50 H new ATOM 0 HD2 PHE A 19 9.441 -2.764 -25.255 1.00 23.55 H new ATOM 0 HE1 PHE A 19 9.668 -5.822 -29.099 1.00 61.11 H new ATOM 0 HE2 PHE A 19 8.136 -2.285 -27.280 1.00 31.10 H new ATOM 0 HZ PHE A 19 8.244 -3.816 -29.205 1.00 62.23 H new ATOM 344 N ARG A 20 12.607 -6.083 -22.697 1.00 51.33 N ATOM 345 CA ARG A 20 13.437 -6.169 -21.502 1.00 12.02 C ATOM 346 C ARG A 20 14.184 -4.860 -21.263 1.00 33.04 C ATOM 347 O ARG A 20 14.494 -4.130 -22.204 1.00 5.33 O ATOM 348 CB ARG A 20 14.434 -7.322 -21.630 1.00 4.33 C ATOM 349 CG ARG A 20 15.083 -7.416 -23.001 1.00 25.12 C ATOM 350 CD ARG A 20 14.310 -8.348 -23.921 1.00 15.44 C ATOM 351 NE ARG A 20 14.640 -8.128 -25.326 1.00 62.11 N ATOM 352 CZ ARG A 20 14.315 -8.973 -26.298 1.00 40.01 C ATOM 353 NH1 ARG A 20 13.653 -10.087 -26.019 1.00 24.44 N ATOM 354 NH2 ARG A 20 14.651 -8.703 -27.553 1.00 61.41 N ATOM 0 H ARG A 20 13.130 -6.001 -23.569 1.00 51.33 H new ATOM 0 HA ARG A 20 12.784 -6.355 -20.649 1.00 12.02 H new ATOM 0 HB2 ARG A 20 15.212 -7.204 -20.876 1.00 4.33 H new ATOM 0 HB3 ARG A 20 13.922 -8.260 -21.415 1.00 4.33 H new ATOM 0 HG2 ARG A 20 15.136 -6.423 -23.448 1.00 25.12 H new ATOM 0 HG3 ARG A 20 16.107 -7.774 -22.896 1.00 25.12 H new ATOM 0 HD2 ARG A 20 14.528 -9.382 -23.655 1.00 15.44 H new ATOM 0 HD3 ARG A 20 13.241 -8.199 -23.772 1.00 15.44 H new ATOM 0 HE ARG A 20 15.148 -7.279 -25.575 1.00 62.11 H new ATOM 0 HH11 ARG A 20 13.392 -10.297 -25.056 1.00 24.44 H new ATOM 0 HH12 ARG A 20 13.405 -10.734 -26.768 1.00 24.44 H new ATOM 0 HH21 ARG A 20 15.159 -7.846 -27.772 1.00 61.41 H new ATOM 0 HH22 ARG A 20 14.401 -9.352 -28.299 1.00 61.41 H new ATOM 368 N PHE A 21 14.468 -4.570 -19.997 1.00 41.34 N ATOM 369 CA PHE A 21 15.177 -3.348 -19.634 1.00 71.21 C ATOM 370 C PHE A 21 16.676 -3.606 -19.509 1.00 53.13 C ATOM 371 O PHE A 21 17.238 -3.551 -18.415 1.00 64.52 O ATOM 372 CB PHE A 21 14.633 -2.790 -18.318 1.00 14.15 C ATOM 373 CG PHE A 21 13.136 -2.858 -18.211 1.00 20.12 C ATOM 374 CD1 PHE A 21 12.335 -2.536 -19.295 1.00 4.55 C ATOM 375 CD2 PHE A 21 12.530 -3.244 -17.026 1.00 72.31 C ATOM 376 CE1 PHE A 21 10.958 -2.598 -19.200 1.00 12.44 C ATOM 377 CE2 PHE A 21 11.153 -3.309 -16.925 1.00 51.55 C ATOM 378 CZ PHE A 21 10.366 -2.984 -18.013 1.00 51.42 C ATOM 0 H PHE A 21 14.218 -5.164 -19.206 1.00 41.34 H new ATOM 0 HA PHE A 21 15.017 -2.616 -20.425 1.00 71.21 H new ATOM 0 HB2 PHE A 21 15.074 -3.343 -17.488 1.00 14.15 H new ATOM 0 HB3 PHE A 21 14.950 -1.752 -18.214 1.00 14.15 H new ATOM 0 HD1 PHE A 21 12.793 -2.233 -20.225 1.00 4.55 H new ATOM 0 HD2 PHE A 21 13.141 -3.497 -16.172 1.00 72.31 H new ATOM 0 HE1 PHE A 21 10.345 -2.345 -20.053 1.00 12.44 H new ATOM 0 HE2 PHE A 21 10.693 -3.614 -15.997 1.00 51.55 H new ATOM 0 HZ PHE A 21 9.290 -3.032 -17.936 1.00 51.42 H new ATOM 388 N THR A 22 17.318 -3.888 -20.639 1.00 12.42 N ATOM 389 CA THR A 22 18.750 -4.156 -20.657 1.00 43.33 C ATOM 390 C THR A 22 19.537 -2.977 -20.096 1.00 24.12 C ATOM 391 O THR A 22 20.677 -3.132 -19.657 1.00 73.13 O ATOM 392 CB THR A 22 19.247 -4.457 -22.084 1.00 21.11 C ATOM 393 OG1 THR A 22 20.664 -4.663 -22.076 1.00 21.02 O ATOM 394 CG2 THR A 22 18.901 -3.317 -23.030 1.00 35.32 C ATOM 0 H THR A 22 16.868 -3.937 -21.553 1.00 12.42 H new ATOM 0 HA THR A 22 18.916 -5.032 -20.030 1.00 43.33 H new ATOM 0 HB THR A 22 18.750 -5.362 -22.434 1.00 21.11 H new ATOM 0 HG1 THR A 22 20.972 -4.855 -22.986 1.00 21.02 H new ATOM 0 HG21 THR A 22 19.262 -3.553 -24.031 1.00 35.32 H new ATOM 0 HG22 THR A 22 17.820 -3.182 -23.057 1.00 35.32 H new ATOM 0 HG23 THR A 22 19.373 -2.399 -22.681 1.00 35.32 H new ATOM 402 N ALA A 23 18.922 -1.799 -20.112 1.00 22.23 N ATOM 403 CA ALA A 23 19.565 -0.595 -19.601 1.00 40.22 C ATOM 404 C ALA A 23 20.890 -0.337 -20.311 1.00 0.15 C ATOM 405 O ALA A 23 21.833 0.181 -19.715 1.00 2.44 O ATOM 406 CB ALA A 23 19.782 -0.708 -18.099 1.00 75.14 C ATOM 0 H ALA A 23 17.979 -1.653 -20.473 1.00 22.23 H new ATOM 0 HA ALA A 23 18.906 0.250 -19.799 1.00 40.22 H new ATOM 0 HB1 ALA A 23 20.263 0.199 -17.732 1.00 75.14 H new ATOM 0 HB2 ALA A 23 18.821 -0.836 -17.601 1.00 75.14 H new ATOM 0 HB3 ALA A 23 20.418 -1.568 -17.887 1.00 75.14 H new ATOM 412 N ASN A 24 20.954 -0.703 -21.587 1.00 12.03 N ATOM 413 CA ASN A 24 22.165 -0.512 -22.377 1.00 35.10 C ATOM 414 C ASN A 24 23.362 -1.181 -21.709 1.00 34.45 C ATOM 415 O ASN A 24 24.468 -0.641 -21.707 1.00 44.31 O ATOM 416 CB ASN A 24 22.442 0.980 -22.570 1.00 45.02 C ATOM 417 CG ASN A 24 21.174 1.780 -22.797 1.00 21.24 C ATOM 418 OD1 ASN A 24 20.894 2.738 -22.076 1.00 23.01 O ATOM 419 ND2 ASN A 24 20.400 1.388 -23.802 1.00 15.43 N ATOM 0 H ASN A 24 20.182 -1.133 -22.096 1.00 12.03 H new ATOM 0 HA ASN A 24 22.010 -0.975 -23.351 1.00 35.10 H new ATOM 0 HB2 ASN A 24 22.960 1.367 -21.692 1.00 45.02 H new ATOM 0 HB3 ASN A 24 23.111 1.115 -23.420 1.00 45.02 H new ATOM 0 HD21 ASN A 24 19.533 1.887 -24.003 1.00 15.43 H new ATOM 0 HD22 ASN A 24 20.672 0.588 -24.373 1.00 15.43 H new ATOM 426 N LEU A 25 23.133 -2.361 -21.142 1.00 14.21 N ATOM 427 CA LEU A 25 24.192 -3.106 -20.470 1.00 40.43 C ATOM 428 C LEU A 25 24.624 -4.309 -21.303 1.00 11.54 C ATOM 429 O LEU A 25 23.894 -4.760 -22.185 1.00 34.13 O ATOM 430 CB LEU A 25 23.721 -3.568 -19.090 1.00 62.44 C ATOM 431 CG LEU A 25 23.559 -2.474 -18.035 1.00 33.22 C ATOM 432 CD1 LEU A 25 22.625 -2.936 -16.927 1.00 12.23 C ATOM 433 CD2 LEU A 25 24.913 -2.079 -17.464 1.00 14.24 C ATOM 0 H LEU A 25 22.223 -2.822 -21.134 1.00 14.21 H new ATOM 0 HA LEU A 25 25.049 -2.444 -20.351 1.00 40.43 H new ATOM 0 HB2 LEU A 25 22.764 -4.077 -19.206 1.00 62.44 H new ATOM 0 HB3 LEU A 25 24.431 -4.305 -18.714 1.00 62.44 H new ATOM 0 HG LEU A 25 23.119 -1.598 -18.512 1.00 33.22 H new ATOM 0 HD11 LEU A 25 22.521 -2.144 -16.185 1.00 12.23 H new ATOM 0 HD12 LEU A 25 21.647 -3.168 -17.349 1.00 12.23 H new ATOM 0 HD13 LEU A 25 23.036 -3.827 -16.452 1.00 12.23 H new ATOM 0 HD21 LEU A 25 24.778 -1.299 -16.715 1.00 14.24 H new ATOM 0 HD22 LEU A 25 25.381 -2.949 -17.003 1.00 14.24 H new ATOM 0 HD23 LEU A 25 25.551 -1.706 -18.265 1.00 14.24 H new ATOM 445 N SER A 26 25.815 -4.824 -21.015 1.00 33.34 N ATOM 446 CA SER A 26 26.345 -5.974 -21.738 1.00 33.34 C ATOM 447 C SER A 26 25.966 -7.277 -21.039 1.00 53.24 C ATOM 448 O SER A 26 26.650 -8.289 -21.179 1.00 73.22 O ATOM 449 CB SER A 26 27.866 -5.871 -21.858 1.00 4.24 C ATOM 450 OG SER A 26 28.237 -4.947 -22.866 1.00 72.24 O ATOM 0 H SER A 26 26.431 -4.463 -20.286 1.00 33.34 H new ATOM 0 HA SER A 26 25.908 -5.977 -22.737 1.00 33.34 H new ATOM 0 HB2 SER A 26 28.289 -5.561 -20.903 1.00 4.24 H new ATOM 0 HB3 SER A 26 28.283 -6.852 -22.088 1.00 4.24 H new ATOM 0 HG SER A 26 29.214 -4.898 -22.921 1.00 72.24 H new TER 456 SER A 26