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+ -175:sc= -0.389 (180deg=-0.398) USER MOD Single : A 4 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0262) USER MOD Single : A 7 ASN : amide:sc= 0.604 K(o=0.6,f=-0.02) USER MOD Single : A 9 CYS SG : rot 89:sc= 0.347 USER MOD Single : A 13 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00227) USER MOD Single : A 14 ASN : amide:sc= -4.19 K(o=-4.2,f=-0.9) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc=0.000224 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 39:sc= 0.0821 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.267 0.048 -1.219 1.00 35.44 N ATOM 2 CA VAL A 1 -0.825 -0.003 -1.423 1.00 23.22 C ATOM 3 C VAL A 1 -0.424 -1.250 -2.204 1.00 3.51 C ATOM 4 O VAL A 1 0.583 -1.254 -2.913 1.00 44.02 O ATOM 5 CB VAL A 1 -0.067 0.015 -0.082 1.00 31.31 C ATOM 6 CG1 VAL A 1 -0.352 -1.253 0.710 1.00 40.34 C ATOM 7 CG2 VAL A 1 1.427 0.182 -0.316 1.00 55.35 C ATOM 0 H1 VAL A 1 -2.521 0.946 -0.760 1.00 35.44 H new ATOM 0 H2 VAL A 1 -2.750 -0.021 -2.137 1.00 35.44 H new ATOM 0 H3 VAL A 1 -2.560 -0.745 -0.613 1.00 35.44 H new ATOM 0 HA VAL A 1 -0.555 0.884 -1.996 1.00 23.22 H new ATOM 0 HB VAL A 1 -0.418 0.866 0.502 1.00 31.31 H new ATOM 0 HG11 VAL A 1 0.192 -1.222 1.654 1.00 40.34 H new ATOM 0 HG12 VAL A 1 -1.421 -1.325 0.909 1.00 40.34 H new ATOM 0 HG13 VAL A 1 -0.031 -2.121 0.134 1.00 40.34 H new ATOM 0 HG21 VAL A 1 1.946 0.193 0.642 1.00 55.35 H new ATOM 0 HG22 VAL A 1 1.796 -0.647 -0.920 1.00 55.35 H new ATOM 0 HG23 VAL A 1 1.611 1.121 -0.839 1.00 55.35 H new ATOM 17 N LEU A 2 -1.218 -2.306 -2.070 1.00 0.13 N ATOM 18 CA LEU A 2 -0.947 -3.560 -2.764 1.00 22.12 C ATOM 19 C LEU A 2 -1.250 -3.435 -4.253 1.00 43.34 C ATOM 20 O LEU A 2 -0.556 -4.015 -5.088 1.00 75.20 O ATOM 21 CB LEU A 2 -1.777 -4.692 -2.156 1.00 54.13 C ATOM 22 CG LEU A 2 -1.093 -6.057 -2.074 1.00 74.04 C ATOM 23 CD1 LEU A 2 -0.528 -6.453 -3.430 1.00 33.04 C ATOM 24 CD2 LEU A 2 0.004 -6.041 -1.021 1.00 25.23 C ATOM 0 H LEU A 2 -2.055 -2.319 -1.487 1.00 0.13 H new ATOM 0 HA LEU A 2 0.112 -3.790 -2.646 1.00 22.12 H new ATOM 0 HB2 LEU A 2 -2.076 -4.397 -1.150 1.00 54.13 H new ATOM 0 HB3 LEU A 2 -2.690 -4.800 -2.741 1.00 54.13 H new ATOM 0 HG LEU A 2 -1.837 -6.798 -1.783 1.00 74.04 H new ATOM 0 HD11 LEU A 2 -0.045 -7.427 -3.353 1.00 33.04 H new ATOM 0 HD12 LEU A 2 -1.336 -6.506 -4.160 1.00 33.04 H new ATOM 0 HD13 LEU A 2 0.202 -5.710 -3.751 1.00 33.04 H new ATOM 0 HD21 LEU A 2 0.480 -7.021 -0.976 1.00 25.23 H new ATOM 0 HD22 LEU A 2 0.748 -5.288 -1.282 1.00 25.23 H new ATOM 0 HD23 LEU A 2 -0.428 -5.803 -0.049 1.00 25.23 H new ATOM 36 N GLU A 3 -2.288 -2.671 -4.579 1.00 34.33 N ATOM 37 CA GLU A 3 -2.681 -2.469 -5.968 1.00 74.12 C ATOM 38 C GLU A 3 -1.527 -1.892 -6.782 1.00 4.32 C ATOM 39 O GLU A 3 -1.484 -2.028 -8.005 1.00 11.13 O ATOM 40 CB GLU A 3 -3.892 -1.537 -6.049 1.00 32.14 C ATOM 41 CG GLU A 3 -5.219 -2.270 -6.155 1.00 63.43 C ATOM 42 CD GLU A 3 -5.449 -2.862 -7.532 1.00 72.12 C ATOM 43 OE1 GLU A 3 -4.455 -3.115 -8.244 1.00 40.41 O ATOM 44 OE2 GLU A 3 -6.625 -3.073 -7.897 1.00 41.35 O ATOM 0 H GLU A 3 -2.871 -2.182 -3.900 1.00 34.33 H new ATOM 0 HA GLU A 3 -2.949 -3.439 -6.387 1.00 74.12 H new ATOM 0 HB2 GLU A 3 -3.909 -0.899 -5.165 1.00 32.14 H new ATOM 0 HB3 GLU A 3 -3.778 -0.882 -6.913 1.00 32.14 H new ATOM 0 HG2 GLU A 3 -5.251 -3.066 -5.411 1.00 63.43 H new ATOM 0 HG3 GLU A 3 -6.030 -1.581 -5.919 1.00 63.43 H new ATOM 51 N LYS A 4 -0.591 -1.246 -6.094 1.00 52.20 N ATOM 52 CA LYS A 4 0.565 -0.647 -6.750 1.00 64.41 C ATOM 53 C LYS A 4 1.653 -1.689 -6.993 1.00 75.31 C ATOM 54 O LYS A 4 2.363 -1.636 -7.997 1.00 73.02 O ATOM 55 CB LYS A 4 1.123 0.498 -5.902 1.00 15.30 C ATOM 56 CG LYS A 4 0.360 1.802 -6.065 1.00 24.01 C ATOM 57 CD LYS A 4 -0.994 1.745 -5.379 1.00 13.40 C ATOM 58 CE LYS A 4 -1.567 3.137 -5.161 1.00 54.32 C ATOM 59 NZ LYS A 4 -1.799 3.849 -6.448 1.00 51.44 N ATOM 0 H LYS A 4 -0.611 -1.124 -5.082 1.00 52.20 H new ATOM 0 HA LYS A 4 0.240 -0.253 -7.713 1.00 64.41 H new ATOM 0 HB2 LYS A 4 1.104 0.204 -4.852 1.00 15.30 H new ATOM 0 HB3 LYS A 4 2.167 0.662 -6.169 1.00 15.30 H new ATOM 0 HG2 LYS A 4 0.946 2.622 -5.649 1.00 24.01 H new ATOM 0 HG3 LYS A 4 0.223 2.014 -7.125 1.00 24.01 H new ATOM 0 HD2 LYS A 4 -1.685 1.157 -5.983 1.00 13.40 H new ATOM 0 HD3 LYS A 4 -0.896 1.236 -4.420 1.00 13.40 H new ATOM 0 HE2 LYS A 4 -2.506 3.061 -4.613 1.00 54.32 H new ATOM 0 HE3 LYS A 4 -0.883 3.718 -4.542 1.00 54.32 H new ATOM 0 HZ1 LYS A 4 -2.283 4.751 -6.263 1.00 51.44 H new ATOM 0 HZ2 LYS A 4 -0.887 4.034 -6.912 1.00 51.44 H new ATOM 0 HZ3 LYS A 4 -2.390 3.260 -7.069 1.00 51.44 H new ATOM 73 N TRP A 5 1.776 -2.635 -6.069 1.00 74.54 N ATOM 74 CA TRP A 5 2.776 -3.691 -6.185 1.00 13.31 C ATOM 75 C TRP A 5 2.316 -4.773 -7.155 1.00 53.14 C ATOM 76 O TRP A 5 3.133 -5.423 -7.807 1.00 51.15 O ATOM 77 CB TRP A 5 3.059 -4.305 -4.813 1.00 63.34 C ATOM 78 CG TRP A 5 3.276 -3.284 -3.738 1.00 32.10 C ATOM 79 CD1 TRP A 5 2.702 -3.264 -2.499 1.00 23.42 C ATOM 80 CD2 TRP A 5 4.125 -2.133 -3.808 1.00 33.23 C ATOM 81 NE1 TRP A 5 3.143 -2.171 -1.794 1.00 4.42 N ATOM 82 CE2 TRP A 5 4.017 -1.461 -2.574 1.00 65.22 C ATOM 83 CE3 TRP A 5 4.966 -1.606 -4.791 1.00 24.03 C ATOM 84 CZ2 TRP A 5 4.719 -0.290 -2.301 1.00 64.23 C ATOM 85 CZ3 TRP A 5 5.662 -0.444 -4.519 1.00 2.55 C ATOM 86 CH2 TRP A 5 5.536 0.204 -3.282 1.00 61.31 C ATOM 0 H TRP A 5 1.196 -2.693 -5.232 1.00 74.54 H new ATOM 0 HA TRP A 5 3.693 -3.248 -6.574 1.00 13.31 H new ATOM 0 HB2 TRP A 5 2.224 -4.947 -4.531 1.00 63.34 H new ATOM 0 HB3 TRP A 5 3.941 -4.941 -4.883 1.00 63.34 H new ATOM 0 HD1 TRP A 5 2.004 -4.000 -2.128 1.00 23.42 H new ATOM 0 HE1 TRP A 5 2.865 -1.927 -0.843 1.00 4.42 H new ATOM 0 HE3 TRP A 5 5.070 -2.098 -5.747 1.00 24.03 H new ATOM 0 HZ2 TRP A 5 4.622 0.211 -1.349 1.00 64.23 H new ATOM 0 HZ3 TRP A 5 6.314 -0.028 -5.272 1.00 2.55 H new ATOM 0 HH2 TRP A 5 6.094 1.110 -3.100 1.00 61.31 H new ATOM 97 N ARG A 6 1.003 -4.961 -7.246 1.00 62.03 N ATOM 98 CA ARG A 6 0.435 -5.966 -8.137 1.00 44.22 C ATOM 99 C ARG A 6 0.394 -5.457 -9.575 1.00 11.41 C ATOM 100 O ARG A 6 0.330 -6.241 -10.520 1.00 62.42 O ATOM 101 CB ARG A 6 -0.974 -6.347 -7.679 1.00 3.40 C ATOM 102 CG ARG A 6 -1.281 -7.828 -7.822 1.00 30.21 C ATOM 103 CD ARG A 6 -2.707 -8.145 -7.399 1.00 52.44 C ATOM 104 NE ARG A 6 -3.676 -7.257 -8.036 1.00 13.30 N ATOM 105 CZ ARG A 6 -4.079 -7.390 -9.295 1.00 33.33 C ATOM 106 NH1 ARG A 6 -3.599 -8.371 -10.047 1.00 54.34 N ATOM 107 NH2 ARG A 6 -4.965 -6.542 -9.803 1.00 24.32 N ATOM 0 H ARG A 6 0.313 -4.431 -6.714 1.00 62.03 H new ATOM 0 HA ARG A 6 1.073 -6.849 -8.101 1.00 44.22 H new ATOM 0 HB2 ARG A 6 -1.098 -6.058 -6.635 1.00 3.40 H new ATOM 0 HB3 ARG A 6 -1.701 -5.776 -8.257 1.00 3.40 H new ATOM 0 HG2 ARG A 6 -1.131 -8.133 -8.858 1.00 30.21 H new ATOM 0 HG3 ARG A 6 -0.583 -8.405 -7.215 1.00 30.21 H new ATOM 0 HD2 ARG A 6 -2.940 -9.179 -7.654 1.00 52.44 H new ATOM 0 HD3 ARG A 6 -2.792 -8.057 -6.316 1.00 52.44 H new ATOM 0 HE ARG A 6 -4.065 -6.493 -7.484 1.00 13.30 H new ATOM 0 HH11 ARG A 6 -2.919 -9.025 -9.659 1.00 54.34 H new ATOM 0 HH12 ARG A 6 -3.910 -8.472 -11.013 1.00 54.34 H new ATOM 0 HH21 ARG A 6 -5.337 -5.787 -9.227 1.00 24.32 H new ATOM 0 HH22 ARG A 6 -5.274 -6.645 -10.770 1.00 24.32 H new ATOM 121 N ASN A 7 0.430 -4.137 -9.731 1.00 62.13 N ATOM 122 CA ASN A 7 0.396 -3.523 -11.053 1.00 53.25 C ATOM 123 C ASN A 7 1.808 -3.255 -11.566 1.00 75.30 C ATOM 124 O ASN A 7 2.039 -3.187 -12.774 1.00 52.50 O ATOM 125 CB ASN A 7 -0.400 -2.217 -11.011 1.00 43.53 C ATOM 126 CG ASN A 7 -1.862 -2.419 -11.357 1.00 13.31 C ATOM 127 OD1 ASN A 7 -2.274 -2.223 -12.501 1.00 31.44 O ATOM 128 ND2 ASN A 7 -2.655 -2.812 -10.367 1.00 12.21 N ATOM 0 H ASN A 7 0.483 -3.473 -8.959 1.00 62.13 H new ATOM 0 HA ASN A 7 -0.093 -4.217 -11.736 1.00 53.25 H new ATOM 0 HB2 ASN A 7 -0.322 -1.779 -10.016 1.00 43.53 H new ATOM 0 HB3 ASN A 7 0.040 -1.504 -11.708 1.00 43.53 H new ATOM 0 HD21 ASN A 7 -3.649 -2.964 -10.539 1.00 12.21 H new ATOM 0 HD22 ASN A 7 -2.270 -2.962 -9.434 1.00 12.21 H new ATOM 135 N LEU A 8 2.748 -3.106 -10.640 1.00 45.24 N ATOM 136 CA LEU A 8 4.139 -2.846 -10.998 1.00 31.43 C ATOM 137 C LEU A 8 4.836 -4.130 -11.438 1.00 5.43 C ATOM 138 O LEU A 8 5.452 -4.179 -12.504 1.00 33.24 O ATOM 139 CB LEU A 8 4.884 -2.228 -9.813 1.00 74.12 C ATOM 140 CG LEU A 8 4.727 -0.717 -9.637 1.00 25.30 C ATOM 141 CD1 LEU A 8 5.079 -0.307 -8.215 1.00 53.44 C ATOM 142 CD2 LEU A 8 5.595 0.029 -10.640 1.00 4.14 C ATOM 0 H LEU A 8 2.574 -3.161 -9.637 1.00 45.24 H new ATOM 0 HA LEU A 8 4.150 -2.144 -11.832 1.00 31.43 H new ATOM 0 HB2 LEU A 8 4.544 -2.717 -8.900 1.00 74.12 H new ATOM 0 HB3 LEU A 8 5.945 -2.453 -9.919 1.00 74.12 H new ATOM 0 HG LEU A 8 3.685 -0.454 -9.822 1.00 25.30 H new ATOM 0 HD11 LEU A 8 4.962 0.771 -8.108 1.00 53.44 H new ATOM 0 HD12 LEU A 8 4.416 -0.816 -7.515 1.00 53.44 H new ATOM 0 HD13 LEU A 8 6.112 -0.583 -8.002 1.00 53.44 H new ATOM 0 HD21 LEU A 8 5.471 1.103 -10.501 1.00 4.14 H new ATOM 0 HD22 LEU A 8 6.640 -0.239 -10.486 1.00 4.14 H new ATOM 0 HD23 LEU A 8 5.296 -0.242 -11.653 1.00 4.14 H new ATOM 154 N CYS A 9 4.735 -5.165 -10.612 1.00 73.00 N ATOM 155 CA CYS A 9 5.355 -6.450 -10.917 1.00 13.23 C ATOM 156 C CYS A 9 4.947 -6.935 -12.304 1.00 43.31 C ATOM 157 O CYS A 9 5.731 -7.575 -13.004 1.00 52.31 O ATOM 158 CB CYS A 9 4.965 -7.490 -9.865 1.00 5.40 C ATOM 159 SG CYS A 9 5.704 -7.207 -8.239 1.00 32.12 S ATOM 0 H CYS A 9 4.230 -5.140 -9.726 1.00 73.00 H new ATOM 0 HA CYS A 9 6.437 -6.316 -10.902 1.00 13.23 H new ATOM 0 HB2 CYS A 9 3.880 -7.499 -9.763 1.00 5.40 H new ATOM 0 HB3 CYS A 9 5.260 -8.478 -10.219 1.00 5.40 H new ATOM 0 HG CYS A 9 4.929 -6.434 -7.539 1.00 32.12 H new ATOM 165 N GLY A 10 3.714 -6.626 -12.695 1.00 64.20 N ATOM 166 CA GLY A 10 3.224 -7.040 -13.996 1.00 75.04 C ATOM 167 C GLY A 10 4.076 -6.511 -15.133 1.00 12.23 C ATOM 168 O GLY A 10 4.057 -7.054 -16.238 1.00 2.44 O ATOM 0 H GLY A 10 3.047 -6.097 -12.134 1.00 64.20 H new ATOM 0 HA2 GLY A 10 3.199 -8.129 -14.041 1.00 75.04 H new ATOM 0 HA3 GLY A 10 2.199 -6.692 -14.122 1.00 75.04 H new ATOM 172 N VAL A 11 4.825 -5.446 -14.863 1.00 33.44 N ATOM 173 CA VAL A 11 5.687 -4.843 -15.871 1.00 44.31 C ATOM 174 C VAL A 11 7.153 -5.173 -15.610 1.00 13.31 C ATOM 175 O VAL A 11 7.931 -5.373 -16.542 1.00 42.43 O ATOM 176 CB VAL A 11 5.517 -3.312 -15.913 1.00 32.53 C ATOM 177 CG1 VAL A 11 6.547 -2.685 -16.840 1.00 34.21 C ATOM 178 CG2 VAL A 11 4.105 -2.946 -16.345 1.00 0.23 C ATOM 0 H VAL A 11 4.852 -4.984 -13.954 1.00 33.44 H new ATOM 0 HA VAL A 11 5.389 -5.261 -16.832 1.00 44.31 H new ATOM 0 HB VAL A 11 5.680 -2.917 -14.910 1.00 32.53 H new ATOM 0 HG11 VAL A 11 6.411 -1.604 -16.857 1.00 34.21 H new ATOM 0 HG12 VAL A 11 7.549 -2.919 -16.482 1.00 34.21 H new ATOM 0 HG13 VAL A 11 6.420 -3.082 -17.847 1.00 34.21 H new ATOM 0 HG21 VAL A 11 4.002 -1.861 -16.369 1.00 0.23 H new ATOM 0 HG22 VAL A 11 3.912 -3.351 -17.338 1.00 0.23 H new ATOM 0 HG23 VAL A 11 3.388 -3.363 -15.637 1.00 0.23 H new ATOM 188 N VAL A 12 7.523 -5.229 -14.334 1.00 54.13 N ATOM 189 CA VAL A 12 8.895 -5.537 -13.949 1.00 14.50 C ATOM 190 C VAL A 12 9.393 -6.796 -14.649 1.00 33.11 C ATOM 191 O VAL A 12 10.308 -6.743 -15.470 1.00 44.22 O ATOM 192 CB VAL A 12 9.021 -5.725 -12.426 1.00 20.04 C ATOM 193 CG1 VAL A 12 10.448 -6.095 -12.050 1.00 11.54 C ATOM 194 CG2 VAL A 12 8.577 -4.467 -11.695 1.00 2.31 C ATOM 0 H VAL A 12 6.892 -5.065 -13.550 1.00 54.13 H new ATOM 0 HA VAL A 12 9.508 -4.689 -14.255 1.00 14.50 H new ATOM 0 HB VAL A 12 8.367 -6.543 -12.123 1.00 20.04 H new ATOM 0 HG11 VAL A 12 10.518 -6.224 -10.970 1.00 11.54 H new ATOM 0 HG12 VAL A 12 10.725 -7.026 -12.545 1.00 11.54 H new ATOM 0 HG13 VAL A 12 11.125 -5.301 -12.365 1.00 11.54 H new ATOM 0 HG21 VAL A 12 8.673 -4.618 -10.620 1.00 2.31 H new ATOM 0 HG22 VAL A 12 9.203 -3.628 -12.001 1.00 2.31 H new ATOM 0 HG23 VAL A 12 7.537 -4.252 -11.940 1.00 2.31 H new ATOM 204 N LYS A 13 8.783 -7.930 -14.319 1.00 5.21 N ATOM 205 CA LYS A 13 9.163 -9.205 -14.916 1.00 55.33 C ATOM 206 C LYS A 13 8.092 -9.689 -15.889 1.00 22.51 C ATOM 207 O LYS A 13 7.246 -10.510 -15.536 1.00 54.53 O ATOM 208 CB LYS A 13 9.390 -10.255 -13.826 1.00 54.33 C ATOM 209 CG LYS A 13 9.573 -11.662 -14.367 1.00 33.44 C ATOM 210 CD LYS A 13 10.784 -12.343 -13.751 1.00 41.34 C ATOM 211 CE LYS A 13 10.469 -12.903 -12.373 1.00 15.42 C ATOM 212 NZ LYS A 13 10.903 -11.981 -11.287 1.00 2.10 N ATOM 0 H LYS A 13 8.023 -7.992 -13.641 1.00 5.21 H new ATOM 0 HA LYS A 13 10.091 -9.058 -15.468 1.00 55.33 H new ATOM 0 HB2 LYS A 13 10.271 -9.980 -13.246 1.00 54.33 H new ATOM 0 HB3 LYS A 13 8.542 -10.245 -13.141 1.00 54.33 H new ATOM 0 HG2 LYS A 13 8.679 -12.251 -14.161 1.00 33.44 H new ATOM 0 HG3 LYS A 13 9.687 -11.624 -15.450 1.00 33.44 H new ATOM 0 HD2 LYS A 13 11.121 -13.148 -14.404 1.00 41.34 H new ATOM 0 HD3 LYS A 13 11.605 -11.630 -13.676 1.00 41.34 H new ATOM 0 HE2 LYS A 13 9.397 -13.082 -12.290 1.00 15.42 H new ATOM 0 HE3 LYS A 13 10.964 -13.866 -12.251 1.00 15.42 H new ATOM 0 HZ1 LYS A 13 10.686 -12.406 -10.363 1.00 2.10 H new ATOM 0 HZ2 LYS A 13 11.927 -11.816 -11.360 1.00 2.10 H new ATOM 0 HZ3 LYS A 13 10.399 -11.076 -11.378 1.00 2.10 H new ATOM 226 N ASN A 14 8.137 -9.178 -17.115 1.00 3.33 N ATOM 227 CA ASN A 14 7.171 -9.560 -18.138 1.00 44.24 C ATOM 228 C ASN A 14 7.766 -9.400 -19.534 1.00 64.53 C ATOM 229 O ASN A 14 7.380 -8.521 -20.304 1.00 44.40 O ATOM 230 CB ASN A 14 5.903 -8.714 -18.013 1.00 53.12 C ATOM 231 CG ASN A 14 4.744 -9.288 -18.805 1.00 62.45 C ATOM 232 OD1 ASN A 14 3.938 -10.056 -18.280 1.00 23.23 O ATOM 233 ND2 ASN A 14 4.656 -8.918 -20.078 1.00 3.13 N ATOM 0 H ASN A 14 8.832 -8.498 -17.424 1.00 3.33 H new ATOM 0 HA ASN A 14 6.916 -10.609 -17.988 1.00 44.24 H new ATOM 0 HB2 ASN A 14 5.621 -8.641 -16.963 1.00 53.12 H new ATOM 0 HB3 ASN A 14 6.110 -7.701 -18.359 1.00 53.12 H new ATOM 0 HD21 ASN A 14 3.898 -9.273 -20.661 1.00 3.13 H new ATOM 0 HD22 ASN A 14 5.346 -8.279 -20.472 1.00 3.13 H new ATOM 240 N PRO A 15 8.729 -10.272 -19.870 1.00 42.10 N ATOM 241 CA PRO A 15 9.397 -10.249 -21.175 1.00 25.55 C ATOM 242 C PRO A 15 8.473 -10.684 -22.307 1.00 23.02 C ATOM 243 O PRO A 15 8.829 -10.594 -23.482 1.00 62.01 O ATOM 244 CB PRO A 15 10.542 -11.251 -21.004 1.00 60.40 C ATOM 245 CG PRO A 15 10.079 -12.177 -19.933 1.00 75.41 C ATOM 246 CD PRO A 15 9.239 -11.347 -19.002 1.00 41.21 C ATOM 0 HA PRO A 15 9.726 -9.246 -21.447 1.00 25.55 H new ATOM 0 HB2 PRO A 15 10.741 -11.787 -21.932 1.00 60.40 H new ATOM 0 HB3 PRO A 15 11.468 -10.750 -20.721 1.00 60.40 H new ATOM 0 HG2 PRO A 15 9.500 -13.000 -20.352 1.00 75.41 H new ATOM 0 HG3 PRO A 15 10.925 -12.618 -19.406 1.00 75.41 H new ATOM 0 HD2 PRO A 15 8.428 -11.930 -18.565 1.00 41.21 H new ATOM 0 HD3 PRO A 15 9.828 -10.950 -18.175 1.00 41.21 H new ATOM 254 N LYS A 16 7.284 -11.155 -21.946 1.00 64.22 N ATOM 255 CA LYS A 16 6.307 -11.602 -22.931 1.00 61.55 C ATOM 256 C LYS A 16 5.661 -10.414 -23.635 1.00 53.42 C ATOM 257 O LYS A 16 5.333 -10.485 -24.820 1.00 10.33 O ATOM 258 CB LYS A 16 5.231 -12.458 -22.260 1.00 74.42 C ATOM 259 CG LYS A 16 4.350 -11.682 -21.297 1.00 33.23 C ATOM 260 CD LYS A 16 3.247 -12.555 -20.723 1.00 34.43 C ATOM 261 CE LYS A 16 3.815 -13.705 -19.904 1.00 53.31 C ATOM 262 NZ LYS A 16 2.844 -14.193 -18.886 1.00 20.30 N ATOM 0 H LYS A 16 6.974 -11.237 -20.978 1.00 64.22 H new ATOM 0 HA LYS A 16 6.828 -12.203 -23.676 1.00 61.55 H new ATOM 0 HB2 LYS A 16 4.605 -12.909 -23.030 1.00 74.42 H new ATOM 0 HB3 LYS A 16 5.712 -13.275 -21.722 1.00 74.42 H new ATOM 0 HG2 LYS A 16 4.959 -11.284 -20.486 1.00 33.23 H new ATOM 0 HG3 LYS A 16 3.909 -10.829 -21.813 1.00 33.23 H new ATOM 0 HD2 LYS A 16 2.591 -11.950 -20.097 1.00 34.43 H new ATOM 0 HD3 LYS A 16 2.636 -12.951 -21.534 1.00 34.43 H new ATOM 0 HE2 LYS A 16 4.087 -14.525 -20.569 1.00 53.31 H new ATOM 0 HE3 LYS A 16 4.729 -13.380 -19.408 1.00 53.31 H new ATOM 0 HZ1 LYS A 16 3.268 -14.976 -18.349 1.00 20.30 H new ATOM 0 HZ2 LYS A 16 2.604 -13.418 -18.236 1.00 20.30 H new ATOM 0 HZ3 LYS A 16 1.981 -14.527 -19.361 1.00 20.30 H new ATOM 276 N ARG A 17 5.482 -9.322 -22.899 1.00 53.20 N ATOM 277 CA ARG A 17 4.875 -8.118 -23.453 1.00 51.42 C ATOM 278 C ARG A 17 5.855 -6.948 -23.416 1.00 33.44 C ATOM 279 O ARG A 17 5.720 -5.988 -24.174 1.00 71.34 O ATOM 280 CB ARG A 17 3.605 -7.758 -22.679 1.00 63.02 C ATOM 281 CG ARG A 17 2.665 -6.840 -23.444 1.00 23.33 C ATOM 282 CD ARG A 17 1.799 -7.619 -24.422 1.00 24.14 C ATOM 283 NE ARG A 17 1.364 -6.793 -25.545 1.00 33.35 N ATOM 284 CZ ARG A 17 0.492 -7.200 -26.461 1.00 45.22 C ATOM 285 NH1 ARG A 17 -0.034 -8.415 -26.388 1.00 5.41 N ATOM 286 NH2 ARG A 17 0.145 -6.390 -27.454 1.00 24.24 N ATOM 0 H ARG A 17 5.749 -9.246 -21.917 1.00 53.20 H new ATOM 0 HA ARG A 17 4.614 -8.319 -24.492 1.00 51.42 H new ATOM 0 HB2 ARG A 17 3.074 -8.675 -22.422 1.00 63.02 H new ATOM 0 HB3 ARG A 17 3.885 -7.278 -21.741 1.00 63.02 H new ATOM 0 HG2 ARG A 17 2.029 -6.302 -22.742 1.00 23.33 H new ATOM 0 HG3 ARG A 17 3.245 -6.093 -23.985 1.00 23.33 H new ATOM 0 HD2 ARG A 17 2.358 -8.476 -24.797 1.00 24.14 H new ATOM 0 HD3 ARG A 17 0.926 -8.011 -23.901 1.00 24.14 H new ATOM 0 HE ARG A 17 1.750 -5.853 -25.631 1.00 33.35 H new ATOM 0 HH11 ARG A 17 0.231 -9.040 -25.627 1.00 5.41 H new ATOM 0 HH12 ARG A 17 -0.703 -8.724 -27.093 1.00 5.41 H new ATOM 0 HH21 ARG A 17 0.548 -5.455 -27.514 1.00 24.24 H new ATOM 0 HH22 ARG A 17 -0.524 -6.703 -28.157 1.00 24.24 H new ATOM 300 N ARG A 18 6.839 -7.037 -22.528 1.00 5.43 N ATOM 301 CA ARG A 18 7.841 -5.986 -22.390 1.00 55.41 C ATOM 302 C ARG A 18 9.247 -6.576 -22.351 1.00 31.24 C ATOM 303 O ARG A 18 9.721 -7.007 -21.299 1.00 44.03 O ATOM 304 CB ARG A 18 7.583 -5.169 -21.122 1.00 72.32 C ATOM 305 CG ARG A 18 6.704 -3.951 -21.351 1.00 12.43 C ATOM 306 CD ARG A 18 6.379 -3.245 -20.043 1.00 42.23 C ATOM 307 NE ARG A 18 7.348 -2.197 -19.732 1.00 33.11 N ATOM 308 CZ ARG A 18 7.465 -1.073 -20.431 1.00 32.44 C ATOM 309 NH1 ARG A 18 6.678 -0.853 -21.475 1.00 10.04 N ATOM 310 NH2 ARG A 18 8.370 -0.167 -20.085 1.00 24.10 N ATOM 0 H ARG A 18 6.964 -7.826 -21.893 1.00 5.43 H new ATOM 0 HA ARG A 18 7.765 -5.331 -23.258 1.00 55.41 H new ATOM 0 HB2 ARG A 18 7.114 -5.810 -20.376 1.00 72.32 H new ATOM 0 HB3 ARG A 18 8.538 -4.845 -20.708 1.00 72.32 H new ATOM 0 HG2 ARG A 18 7.209 -3.258 -22.024 1.00 12.43 H new ATOM 0 HG3 ARG A 18 5.779 -4.255 -21.841 1.00 12.43 H new ATOM 0 HD2 ARG A 18 5.381 -2.810 -20.104 1.00 42.23 H new ATOM 0 HD3 ARG A 18 6.360 -3.974 -19.233 1.00 42.23 H new ATOM 0 HE ARG A 18 7.969 -2.336 -18.935 1.00 33.11 H new ATOM 0 HH11 ARG A 18 5.981 -1.547 -21.743 1.00 10.04 H new ATOM 0 HH12 ARG A 18 6.770 0.011 -22.010 1.00 10.04 H new ATOM 0 HH21 ARG A 18 8.977 -0.333 -19.282 1.00 24.10 H new ATOM 0 HH22 ARG A 18 8.459 0.696 -20.622 1.00 24.10 H new ATOM 324 N PHE A 19 9.908 -6.593 -23.503 1.00 64.30 N ATOM 325 CA PHE A 19 11.260 -7.132 -23.601 1.00 31.32 C ATOM 326 C PHE A 19 12.158 -6.550 -22.513 1.00 52.54 C ATOM 327 O PHE A 19 11.810 -5.558 -21.871 1.00 71.53 O ATOM 328 CB PHE A 19 11.852 -6.835 -24.980 1.00 73.32 C ATOM 329 CG PHE A 19 11.274 -7.684 -26.076 1.00 33.51 C ATOM 330 CD1 PHE A 19 10.064 -7.351 -26.664 1.00 45.33 C ATOM 331 CD2 PHE A 19 11.940 -8.816 -26.518 1.00 32.10 C ATOM 332 CE1 PHE A 19 9.530 -8.131 -27.672 1.00 41.02 C ATOM 333 CE2 PHE A 19 11.411 -9.600 -27.526 1.00 14.00 C ATOM 334 CZ PHE A 19 10.205 -9.256 -28.104 1.00 75.25 C ATOM 0 H PHE A 19 9.530 -6.240 -24.382 1.00 64.30 H new ATOM 0 HA PHE A 19 11.204 -8.212 -23.462 1.00 31.32 H new ATOM 0 HB2 PHE A 19 11.686 -5.785 -25.219 1.00 73.32 H new ATOM 0 HB3 PHE A 19 12.931 -6.987 -24.944 1.00 73.32 H new ATOM 0 HD1 PHE A 19 9.532 -6.472 -26.331 1.00 45.33 H new ATOM 0 HD2 PHE A 19 12.884 -9.089 -26.069 1.00 32.10 H new ATOM 0 HE1 PHE A 19 8.586 -7.861 -28.122 1.00 41.02 H new ATOM 0 HE2 PHE A 19 11.940 -10.480 -27.861 1.00 14.00 H new ATOM 0 HZ PHE A 19 9.790 -9.866 -28.893 1.00 75.25 H new ATOM 344 N ARG A 20 13.314 -7.173 -22.313 1.00 5.34 N ATOM 345 CA ARG A 20 14.262 -6.718 -21.302 1.00 51.22 C ATOM 346 C ARG A 20 14.545 -5.226 -21.455 1.00 30.23 C ATOM 347 O ARG A 20 14.164 -4.610 -22.450 1.00 44.03 O ATOM 348 CB ARG A 20 15.568 -7.509 -21.404 1.00 54.43 C ATOM 349 CG ARG A 20 16.054 -8.055 -20.072 1.00 60.31 C ATOM 350 CD ARG A 20 15.614 -9.497 -19.867 1.00 42.54 C ATOM 351 NE ARG A 20 16.710 -10.343 -19.403 1.00 3.51 N ATOM 352 CZ ARG A 20 16.537 -11.562 -18.905 1.00 64.04 C ATOM 353 NH1 ARG A 20 15.319 -12.076 -18.809 1.00 12.31 N ATOM 354 NH2 ARG A 20 17.585 -12.271 -18.504 1.00 12.34 N ATOM 0 H ARG A 20 13.617 -7.994 -22.837 1.00 5.34 H new ATOM 0 HA ARG A 20 13.818 -6.888 -20.321 1.00 51.22 H new ATOM 0 HB2 ARG A 20 15.428 -8.338 -22.098 1.00 54.43 H new ATOM 0 HB3 ARG A 20 16.340 -6.866 -21.827 1.00 54.43 H new ATOM 0 HG2 ARG A 20 17.141 -7.996 -20.028 1.00 60.31 H new ATOM 0 HG3 ARG A 20 15.668 -7.437 -19.261 1.00 60.31 H new ATOM 0 HD2 ARG A 20 14.800 -9.528 -19.142 1.00 42.54 H new ATOM 0 HD3 ARG A 20 15.222 -9.893 -20.804 1.00 42.54 H new ATOM 0 HE ARG A 20 17.660 -9.978 -19.465 1.00 3.51 H new ATOM 0 HH11 ARG A 20 14.511 -11.535 -19.118 1.00 12.31 H new ATOM 0 HH12 ARG A 20 15.189 -13.012 -18.426 1.00 12.31 H new ATOM 0 HH21 ARG A 20 18.524 -11.880 -18.578 1.00 12.34 H new ATOM 0 HH22 ARG A 20 17.451 -13.207 -18.122 1.00 12.34 H new ATOM 368 N PHE A 21 15.215 -4.652 -20.461 1.00 51.31 N ATOM 369 CA PHE A 21 15.548 -3.232 -20.484 1.00 34.13 C ATOM 370 C PHE A 21 17.034 -3.026 -20.759 1.00 23.41 C ATOM 371 O PHE A 21 17.704 -2.252 -20.074 1.00 54.33 O ATOM 372 CB PHE A 21 15.168 -2.576 -19.154 1.00 71.45 C ATOM 373 CG PHE A 21 13.723 -2.760 -18.786 1.00 44.15 C ATOM 374 CD1 PHE A 21 12.743 -1.965 -19.357 1.00 52.23 C ATOM 375 CD2 PHE A 21 13.346 -3.727 -17.869 1.00 61.42 C ATOM 376 CE1 PHE A 21 11.412 -2.131 -19.021 1.00 65.43 C ATOM 377 CE2 PHE A 21 12.017 -3.899 -17.529 1.00 44.15 C ATOM 378 CZ PHE A 21 11.050 -3.099 -18.105 1.00 74.12 C ATOM 0 H PHE A 21 15.538 -5.148 -19.630 1.00 51.31 H new ATOM 0 HA PHE A 21 14.980 -2.764 -21.288 1.00 34.13 H new ATOM 0 HB2 PHE A 21 15.792 -2.991 -18.362 1.00 71.45 H new ATOM 0 HB3 PHE A 21 15.388 -1.510 -19.208 1.00 71.45 H new ATOM 0 HD1 PHE A 21 13.022 -1.206 -20.073 1.00 52.23 H new ATOM 0 HD2 PHE A 21 14.099 -4.354 -17.414 1.00 61.42 H new ATOM 0 HE1 PHE A 21 10.657 -1.505 -19.474 1.00 65.43 H new ATOM 0 HE2 PHE A 21 11.736 -4.658 -16.814 1.00 44.15 H new ATOM 0 HZ PHE A 21 10.011 -3.230 -17.839 1.00 74.12 H new ATOM 388 N THR A 22 17.546 -3.726 -21.767 1.00 21.54 N ATOM 389 CA THR A 22 18.953 -3.623 -22.132 1.00 60.13 C ATOM 390 C THR A 22 19.204 -2.403 -23.011 1.00 65.33 C ATOM 391 O THR A 22 19.792 -2.512 -24.087 1.00 25.12 O ATOM 392 CB THR A 22 19.435 -4.884 -22.874 1.00 72.21 C ATOM 393 OG1 THR A 22 18.556 -5.176 -23.966 1.00 35.32 O ATOM 394 CG2 THR A 22 19.495 -6.077 -21.932 1.00 13.25 C ATOM 0 H THR A 22 17.007 -4.370 -22.345 1.00 21.54 H new ATOM 0 HA THR A 22 19.514 -3.521 -21.203 1.00 60.13 H new ATOM 0 HB THR A 22 20.438 -4.692 -23.256 1.00 72.21 H new ATOM 0 HG1 THR A 22 18.870 -5.978 -24.434 1.00 35.32 H new ATOM 0 HG21 THR A 22 19.838 -6.955 -22.479 1.00 13.25 H new ATOM 0 HG22 THR A 22 20.187 -5.863 -21.118 1.00 13.25 H new ATOM 0 HG23 THR A 22 18.503 -6.268 -21.524 1.00 13.25 H new ATOM 402 N ALA A 23 18.756 -1.242 -22.546 1.00 50.00 N ATOM 403 CA ALA A 23 18.935 -0.001 -23.289 1.00 42.11 C ATOM 404 C ALA A 23 20.368 0.135 -23.793 1.00 10.42 C ATOM 405 O ALA A 23 20.602 0.593 -24.910 1.00 51.42 O ATOM 406 CB ALA A 23 18.563 1.192 -22.421 1.00 50.23 C ATOM 0 H ALA A 23 18.266 -1.135 -21.658 1.00 50.00 H new ATOM 0 HA ALA A 23 18.274 -0.026 -24.155 1.00 42.11 H new ATOM 0 HB1 ALA A 23 18.701 2.112 -22.989 1.00 50.23 H new ATOM 0 HB2 ALA A 23 17.520 1.108 -22.115 1.00 50.23 H new ATOM 0 HB3 ALA A 23 19.200 1.212 -21.537 1.00 50.23 H new ATOM 412 N ASN A 24 21.324 -0.265 -22.960 1.00 54.32 N ATOM 413 CA ASN A 24 22.734 -0.186 -23.321 1.00 43.24 C ATOM 414 C ASN A 24 23.248 -1.538 -23.808 1.00 11.51 C ATOM 415 O ASN A 24 22.815 -2.587 -23.330 1.00 71.12 O ATOM 416 CB ASN A 24 23.563 0.287 -22.125 1.00 32.30 C ATOM 417 CG ASN A 24 23.174 1.679 -21.666 1.00 62.21 C ATOM 418 OD1 ASN A 24 22.652 1.858 -20.566 1.00 54.50 O ATOM 419 ND2 ASN A 24 23.428 2.672 -22.510 1.00 2.20 N ATOM 0 H ASN A 24 21.147 -0.647 -22.031 1.00 54.32 H new ATOM 0 HA ASN A 24 22.835 0.535 -24.132 1.00 43.24 H new ATOM 0 HB2 ASN A 24 23.437 -0.413 -21.299 1.00 32.30 H new ATOM 0 HB3 ASN A 24 24.620 0.278 -22.392 1.00 32.30 H new ATOM 0 HD21 ASN A 24 23.189 3.631 -22.256 1.00 2.20 H new ATOM 0 HD22 ASN A 24 23.862 2.476 -23.412 1.00 2.20 H new ATOM 426 N LEU A 25 24.174 -1.505 -24.760 1.00 54.41 N ATOM 427 CA LEU A 25 24.748 -2.727 -25.312 1.00 33.15 C ATOM 428 C LEU A 25 26.221 -2.854 -24.938 1.00 10.24 C ATOM 429 O LEU A 25 27.101 -2.429 -25.687 1.00 35.13 O ATOM 430 CB LEU A 25 24.593 -2.745 -26.833 1.00 74.42 C ATOM 431 CG LEU A 25 24.622 -4.124 -27.494 1.00 45.24 C ATOM 432 CD1 LEU A 25 23.829 -4.111 -28.792 1.00 11.13 C ATOM 433 CD2 LEU A 25 26.057 -4.562 -27.749 1.00 63.21 C ATOM 0 H LEU A 25 24.543 -0.645 -25.166 1.00 54.41 H new ATOM 0 HA LEU A 25 24.210 -3.575 -24.888 1.00 33.15 H new ATOM 0 HB2 LEU A 25 23.650 -2.262 -27.088 1.00 74.42 H new ATOM 0 HB3 LEU A 25 25.389 -2.139 -27.267 1.00 74.42 H new ATOM 0 HG LEU A 25 24.158 -4.841 -26.816 1.00 45.24 H new ATOM 0 HD11 LEU A 25 23.861 -5.101 -29.248 1.00 11.13 H new ATOM 0 HD12 LEU A 25 22.794 -3.841 -28.583 1.00 11.13 H new ATOM 0 HD13 LEU A 25 24.263 -3.382 -29.476 1.00 11.13 H new ATOM 0 HD21 LEU A 25 26.059 -5.545 -28.220 1.00 63.21 H new ATOM 0 HD22 LEU A 25 26.545 -3.843 -28.407 1.00 63.21 H new ATOM 0 HD23 LEU A 25 26.596 -4.612 -26.803 1.00 63.21 H new ATOM 445 N SER A 26 26.483 -3.443 -23.775 1.00 14.50 N ATOM 446 CA SER A 26 27.849 -3.624 -23.301 1.00 5.04 C ATOM 447 C SER A 26 27.882 -4.526 -22.071 1.00 25.41 C ATOM 448 O SER A 26 27.222 -4.253 -21.070 1.00 41.51 O ATOM 449 CB SER A 26 28.481 -2.270 -22.971 1.00 24.31 C ATOM 450 OG SER A 26 27.629 -1.498 -22.143 1.00 42.21 O ATOM 0 H SER A 26 25.767 -3.803 -23.144 1.00 14.50 H new ATOM 0 HA SER A 26 28.423 -4.101 -24.096 1.00 5.04 H new ATOM 0 HB2 SER A 26 29.437 -2.424 -22.471 1.00 24.31 H new ATOM 0 HB3 SER A 26 28.687 -1.727 -23.893 1.00 24.31 H new ATOM 0 HG SER A 26 27.194 -2.081 -21.486 1.00 42.21 H new TER 456 SER A 26