USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 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 15 TYR OH : rot 30:sc= -0.0372 USER MOD Set 1.2: A 37 LYS NZ :NH3+ -138:sc= 0 (180deg=-1.43) USER MOD Single : A 1 GLY N :NH3+ 133:sc= 0.00658 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.218 USER MOD Single : A 8 GLN : amide:sc= -0.144 K(o=-0.14,f=-2!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0963 X(o=-0.096,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.367 K(o=-0.37,f=-1.3) USER MOD Single : A 31 SER OG : rot -98:sc= 1.23 USER MOD Single : A 34 ASN :FLIP amide:sc= -0.901 F(o=-2.4!,f=-0.9) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HE2:sc= 0.0233 K(o=0.023,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.031 2.595 7.409 1.00 44.31 N ATOM 2 CA GLY A 1 -23.064 1.641 6.893 1.00 24.31 C ATOM 3 C GLY A 1 -22.365 2.142 5.644 1.00 12.31 C ATOM 4 O GLY A 1 -22.986 2.769 4.784 1.00 12.13 O ATOM 0 H1 GLY A 1 -24.922 2.104 7.625 1.00 44.31 H new ATOM 0 H2 GLY A 1 -23.658 3.033 8.276 1.00 44.31 H new ATOM 0 H3 GLY A 1 -24.206 3.332 6.696 1.00 44.31 H new ATOM 0 HA2 GLY A 1 -22.321 1.430 7.662 1.00 24.31 H new ATOM 0 HA3 GLY A 1 -23.569 0.701 6.671 1.00 24.31 H new ATOM 8 N THR A 2 -21.069 1.870 5.545 1.00 0.31 N ATOM 9 CA THR A 2 -20.282 2.299 4.395 1.00 34.11 C ATOM 10 C THR A 2 -18.851 1.786 4.484 1.00 51.33 C ATOM 11 O THR A 2 -17.921 2.420 3.985 1.00 72.24 O ATOM 12 CB THR A 2 -20.260 3.833 4.271 1.00 0.41 C ATOM 13 OG1 THR A 2 -20.628 4.431 5.520 1.00 42.24 O ATOM 14 CG2 THR A 2 -21.208 4.304 3.179 1.00 61.41 C ATOM 0 H THR A 2 -20.540 1.354 6.248 1.00 0.31 H new ATOM 0 HA THR A 2 -20.760 1.877 3.511 1.00 34.11 H new ATOM 0 HB THR A 2 -19.248 4.138 4.006 1.00 0.41 H new ATOM 0 HG1 THR A 2 -20.610 5.407 5.433 1.00 42.24 H new ATOM 0 HG21 THR A 2 -21.174 5.391 3.112 1.00 61.41 H new ATOM 0 HG22 THR A 2 -20.907 3.872 2.225 1.00 61.41 H new ATOM 0 HG23 THR A 2 -22.223 3.987 3.417 1.00 61.41 H new ATOM 22 N TRP A 3 -18.679 0.634 5.122 1.00 2.20 N ATOM 23 CA TRP A 3 -17.358 0.035 5.277 1.00 24.32 C ATOM 24 C TRP A 3 -16.847 -0.507 3.946 1.00 24.04 C ATOM 25 O TRP A 3 -15.640 -0.606 3.727 1.00 35.30 O ATOM 26 CB TRP A 3 -17.401 -1.086 6.315 1.00 64.42 C ATOM 27 CG TRP A 3 -17.684 -0.599 7.704 1.00 1.34 C ATOM 28 CD1 TRP A 3 -18.858 -0.718 8.392 1.00 45.33 C ATOM 29 CD2 TRP A 3 -16.775 0.086 8.572 1.00 54.24 C ATOM 30 NE1 TRP A 3 -18.734 -0.149 9.635 1.00 62.35 N ATOM 31 CE2 TRP A 3 -17.466 0.352 9.772 1.00 42.32 C ATOM 32 CE3 TRP A 3 -15.446 0.499 8.456 1.00 5.43 C ATOM 33 CZ2 TRP A 3 -16.870 1.012 10.843 1.00 10.22 C ATOM 34 CZ3 TRP A 3 -14.856 1.155 9.519 1.00 62.31 C ATOM 35 CH2 TRP A 3 -15.567 1.406 10.701 1.00 64.41 C ATOM 0 H TRP A 3 -19.438 0.096 5.540 1.00 2.20 H new ATOM 0 HA TRP A 3 -16.673 0.811 5.620 1.00 24.32 H new ATOM 0 HB2 TRP A 3 -18.166 -1.808 6.028 1.00 64.42 H new ATOM 0 HB3 TRP A 3 -16.447 -1.613 6.310 1.00 64.42 H new ATOM 0 HD1 TRP A 3 -19.752 -1.190 8.014 1.00 45.33 H new ATOM 0 HE1 TRP A 3 -19.467 -0.106 10.343 1.00 62.35 H new ATOM 0 HE3 TRP A 3 -14.889 0.309 7.551 1.00 5.43 H new ATOM 0 HZ2 TRP A 3 -17.417 1.206 11.754 1.00 10.22 H new ATOM 0 HZ3 TRP A 3 -13.829 1.480 9.438 1.00 62.31 H new ATOM 0 HH2 TRP A 3 -15.077 1.920 11.515 1.00 64.41 H new ATOM 46 N ASP A 4 -17.774 -0.858 3.060 1.00 61.23 N ATOM 47 CA ASP A 4 -17.417 -1.388 1.750 1.00 71.22 C ATOM 48 C ASP A 4 -16.903 -0.280 0.836 1.00 42.53 C ATOM 49 O ASP A 4 -15.910 -0.455 0.129 1.00 52.11 O ATOM 50 CB ASP A 4 -18.622 -2.076 1.108 1.00 75.34 C ATOM 51 CG ASP A 4 -18.368 -3.542 0.821 1.00 54.22 C ATOM 52 OD1 ASP A 4 -19.071 -4.393 1.405 1.00 2.14 O ATOM 53 OD2 ASP A 4 -17.462 -3.839 0.014 1.00 15.32 O ATOM 0 H ASP A 4 -18.778 -0.785 3.226 1.00 61.23 H new ATOM 0 HA ASP A 4 -16.621 -2.120 1.888 1.00 71.22 H new ATOM 0 HB2 ASP A 4 -19.484 -1.982 1.768 1.00 75.34 H new ATOM 0 HB3 ASP A 4 -18.875 -1.566 0.179 1.00 75.34 H new ATOM 59 N ASP A 5 -17.585 0.860 0.854 1.00 71.54 N ATOM 60 CA ASP A 5 -17.198 1.997 0.028 1.00 23.44 C ATOM 61 C ASP A 5 -16.032 2.753 0.655 1.00 45.54 C ATOM 62 O ASP A 5 -15.081 3.128 -0.031 1.00 24.03 O ATOM 63 CB ASP A 5 -18.386 2.938 -0.170 1.00 22.32 C ATOM 64 CG ASP A 5 -19.462 2.336 -1.052 1.00 53.21 C ATOM 65 OD1 ASP A 5 -20.479 3.020 -1.301 1.00 52.25 O ATOM 66 OD2 ASP A 5 -19.288 1.181 -1.493 1.00 14.12 O ATOM 0 H ASP A 5 -18.410 1.021 1.432 1.00 71.54 H new ATOM 0 HA ASP A 5 -16.880 1.618 -0.943 1.00 23.44 H new ATOM 0 HB2 ASP A 5 -18.814 3.187 0.801 1.00 22.32 H new ATOM 0 HB3 ASP A 5 -18.037 3.871 -0.613 1.00 22.32 H new ATOM 72 N ILE A 6 -16.112 2.974 1.963 1.00 63.42 N ATOM 73 CA ILE A 6 -15.064 3.687 2.684 1.00 34.14 C ATOM 74 C ILE A 6 -13.841 2.802 2.888 1.00 62.24 C ATOM 75 O ILE A 6 -12.724 3.177 2.535 1.00 11.31 O ATOM 76 CB ILE A 6 -15.560 4.184 4.054 1.00 32.52 C ATOM 77 CG1 ILE A 6 -16.743 5.139 3.878 1.00 22.14 C ATOM 78 CG2 ILE A 6 -14.431 4.865 4.811 1.00 43.02 C ATOM 79 CD1 ILE A 6 -17.399 5.536 5.181 1.00 41.51 C ATOM 0 H ILE A 6 -16.892 2.669 2.545 1.00 63.42 H new ATOM 0 HA ILE A 6 -14.790 4.548 2.074 1.00 34.14 H new ATOM 0 HB ILE A 6 -15.895 3.325 4.635 1.00 32.52 H new ATOM 0 HG12 ILE A 6 -16.401 6.038 3.365 1.00 22.14 H new ATOM 0 HG13 ILE A 6 -17.487 4.668 3.235 1.00 22.14 H new ATOM 0 HG21 ILE A 6 -14.798 5.211 5.777 1.00 43.02 H new ATOM 0 HG22 ILE A 6 -13.617 4.157 4.964 1.00 43.02 H new ATOM 0 HG23 ILE A 6 -14.068 5.716 4.235 1.00 43.02 H new ATOM 0 HD11 ILE A 6 -18.229 6.213 4.979 1.00 41.51 H new ATOM 0 HD12 ILE A 6 -17.772 4.645 5.687 1.00 41.51 H new ATOM 0 HD13 ILE A 6 -16.669 6.036 5.818 1.00 41.51 H new ATOM 91 N GLY A 7 -14.060 1.622 3.463 1.00 24.41 N ATOM 92 CA GLY A 7 -12.965 0.701 3.704 1.00 14.12 C ATOM 93 C GLY A 7 -12.151 0.425 2.454 1.00 12.12 C ATOM 94 O GLY A 7 -10.963 0.118 2.537 1.00 22.23 O ATOM 0 H GLY A 7 -14.975 1.289 3.766 1.00 24.41 H new ATOM 0 HA2 GLY A 7 -12.313 1.111 4.475 1.00 14.12 H new ATOM 0 HA3 GLY A 7 -13.363 -0.238 4.089 1.00 14.12 H new ATOM 98 N GLN A 8 -12.794 0.533 1.297 1.00 20.40 N ATOM 99 CA GLN A 8 -12.123 0.293 0.026 1.00 21.12 C ATOM 100 C GLN A 8 -11.194 1.449 -0.328 1.00 31.52 C ATOM 101 O GLN A 8 -10.136 1.250 -0.922 1.00 63.14 O ATOM 102 CB GLN A 8 -13.151 0.092 -1.089 1.00 41.12 C ATOM 103 CG GLN A 8 -13.497 -1.368 -1.339 1.00 64.10 C ATOM 104 CD GLN A 8 -12.581 -2.019 -2.357 1.00 60.20 C ATOM 105 OE1 GLN A 8 -11.964 -1.339 -3.178 1.00 13.45 O ATOM 106 NE2 GLN A 8 -12.488 -3.342 -2.308 1.00 41.10 N ATOM 0 H GLN A 8 -13.779 0.785 1.213 1.00 20.40 H new ATOM 0 HA GLN A 8 -11.525 -0.612 0.128 1.00 21.12 H new ATOM 0 HB2 GLN A 8 -14.062 0.635 -0.835 1.00 41.12 H new ATOM 0 HB3 GLN A 8 -12.766 0.529 -2.010 1.00 41.12 H new ATOM 0 HG2 GLN A 8 -13.438 -1.917 -0.399 1.00 64.10 H new ATOM 0 HG3 GLN A 8 -14.528 -1.439 -1.686 1.00 64.10 H new ATOM 0 HE21 GLN A 8 -13.018 -3.865 -1.611 1.00 41.10 H new ATOM 0 HE22 GLN A 8 -11.887 -3.836 -2.968 1.00 41.10 H new ATOM 115 N GLY A 9 -11.599 2.662 0.042 1.00 21.13 N ATOM 116 CA GLY A 9 -10.793 3.833 -0.247 1.00 63.34 C ATOM 117 C GLY A 9 -9.640 3.996 0.725 1.00 41.30 C ATOM 118 O GLY A 9 -8.485 4.115 0.314 1.00 61.02 O ATOM 0 H GLY A 9 -12.471 2.853 0.536 1.00 21.13 H new ATOM 0 HA2 GLY A 9 -10.402 3.760 -1.262 1.00 63.34 H new ATOM 0 HA3 GLY A 9 -11.423 4.722 -0.212 1.00 63.34 H new ATOM 122 N ILE A 10 -9.952 4.002 2.016 1.00 73.54 N ATOM 123 CA ILE A 10 -8.935 4.151 3.048 1.00 42.23 C ATOM 124 C ILE A 10 -7.810 3.136 2.861 1.00 63.11 C ATOM 125 O ILE A 10 -6.662 3.395 3.225 1.00 15.41 O ATOM 126 CB ILE A 10 -9.532 3.984 4.458 1.00 63.34 C ATOM 127 CG1 ILE A 10 -8.488 4.333 5.521 1.00 33.53 C ATOM 128 CG2 ILE A 10 -10.040 2.565 4.653 1.00 54.23 C ATOM 129 CD1 ILE A 10 -9.054 4.397 6.924 1.00 43.31 C ATOM 0 H ILE A 10 -10.903 3.905 2.372 1.00 73.54 H new ATOM 0 HA ILE A 10 -8.533 5.160 2.951 1.00 42.23 H new ATOM 0 HB ILE A 10 -10.374 4.668 4.564 1.00 63.34 H new ATOM 0 HG12 ILE A 10 -7.690 3.591 5.493 1.00 33.53 H new ATOM 0 HG13 ILE A 10 -8.038 5.295 5.275 1.00 33.53 H new ATOM 0 HG21 ILE A 10 -10.459 2.463 5.654 1.00 54.23 H new ATOM 0 HG22 ILE A 10 -10.811 2.350 3.913 1.00 54.23 H new ATOM 0 HG23 ILE A 10 -9.215 1.863 4.532 1.00 54.23 H new ATOM 0 HD11 ILE A 10 -8.259 4.649 7.626 1.00 43.31 H new ATOM 0 HD12 ILE A 10 -9.832 5.159 6.968 1.00 43.31 H new ATOM 0 HD13 ILE A 10 -9.479 3.429 7.189 1.00 43.31 H new ATOM 141 N GLY A 11 -8.148 1.986 2.291 1.00 34.13 N ATOM 142 CA GLY A 11 -7.156 0.952 2.064 1.00 13.21 C ATOM 143 C GLY A 11 -6.078 1.383 1.089 1.00 22.51 C ATOM 144 O GLY A 11 -4.887 1.268 1.380 1.00 21.33 O ATOM 0 H GLY A 11 -9.091 1.751 1.982 1.00 34.13 H new ATOM 0 HA2 GLY A 11 -6.695 0.681 3.014 1.00 13.21 H new ATOM 0 HA3 GLY A 11 -7.649 0.058 1.683 1.00 13.21 H new ATOM 148 N ARG A 12 -6.497 1.881 -0.069 1.00 65.13 N ATOM 149 CA ARG A 12 -5.558 2.331 -1.091 1.00 32.30 C ATOM 150 C ARG A 12 -4.981 3.697 -0.735 1.00 24.14 C ATOM 151 O ARG A 12 -3.833 4.000 -1.058 1.00 4.30 O ATOM 152 CB ARG A 12 -6.249 2.395 -2.455 1.00 3.14 C ATOM 153 CG ARG A 12 -6.729 1.044 -2.959 1.00 44.33 C ATOM 154 CD ARG A 12 -5.625 0.299 -3.694 1.00 13.45 C ATOM 155 NE ARG A 12 -5.533 -1.096 -3.273 1.00 1.14 N ATOM 156 CZ ARG A 12 -4.634 -1.950 -3.750 1.00 51.13 C ATOM 157 NH1 ARG A 12 -3.753 -1.551 -4.657 1.00 44.12 N ATOM 158 NH2 ARG A 12 -4.614 -3.204 -3.318 1.00 2.32 N ATOM 0 H ARG A 12 -7.479 1.983 -0.324 1.00 65.13 H new ATOM 0 HA ARG A 12 -4.740 1.613 -1.140 1.00 32.30 H new ATOM 0 HB2 ARG A 12 -7.101 3.072 -2.390 1.00 3.14 H new ATOM 0 HB3 ARG A 12 -5.558 2.820 -3.183 1.00 3.14 H new ATOM 0 HG2 ARG A 12 -7.077 0.444 -2.118 1.00 44.33 H new ATOM 0 HG3 ARG A 12 -7.580 1.184 -3.625 1.00 44.33 H new ATOM 0 HD2 ARG A 12 -5.811 0.342 -4.767 1.00 13.45 H new ATOM 0 HD3 ARG A 12 -4.671 0.795 -3.515 1.00 13.45 H new ATOM 0 HE ARG A 12 -6.195 -1.433 -2.574 1.00 1.14 H new ATOM 0 HH11 ARG A 12 -3.765 -0.587 -4.990 1.00 44.12 H new ATOM 0 HH12 ARG A 12 -3.064 -2.208 -5.022 1.00 44.12 H new ATOM 0 HH21 ARG A 12 -5.289 -3.513 -2.619 1.00 2.32 H new ATOM 0 HH22 ARG A 12 -3.923 -3.859 -3.685 1.00 2.32 H new ATOM 172 N VAL A 13 -5.786 4.519 -0.070 1.00 54.44 N ATOM 173 CA VAL A 13 -5.356 5.854 0.329 1.00 53.14 C ATOM 174 C VAL A 13 -4.303 5.785 1.432 1.00 32.22 C ATOM 175 O VAL A 13 -3.335 6.543 1.427 1.00 10.11 O ATOM 176 CB VAL A 13 -6.543 6.703 0.821 1.00 35.00 C ATOM 177 CG1 VAL A 13 -6.069 8.080 1.261 1.00 72.53 C ATOM 178 CG2 VAL A 13 -7.601 6.818 -0.266 1.00 55.42 C ATOM 0 H VAL A 13 -6.740 4.284 0.204 1.00 54.44 H new ATOM 0 HA VAL A 13 -4.924 6.325 -0.554 1.00 53.14 H new ATOM 0 HB VAL A 13 -6.990 6.206 1.682 1.00 35.00 H new ATOM 0 HG11 VAL A 13 -6.922 8.665 1.605 1.00 72.53 H new ATOM 0 HG12 VAL A 13 -5.349 7.975 2.073 1.00 72.53 H new ATOM 0 HG13 VAL A 13 -5.596 8.588 0.420 1.00 72.53 H new ATOM 0 HG21 VAL A 13 -8.433 7.421 0.098 1.00 55.42 H new ATOM 0 HG22 VAL A 13 -7.168 7.292 -1.147 1.00 55.42 H new ATOM 0 HG23 VAL A 13 -7.962 5.824 -0.529 1.00 55.42 H new ATOM 188 N ALA A 14 -4.503 4.870 2.376 1.00 5.23 N ATOM 189 CA ALA A 14 -3.571 4.701 3.482 1.00 75.00 C ATOM 190 C ALA A 14 -2.147 4.497 2.975 1.00 54.24 C ATOM 191 O ALA A 14 -1.182 4.903 3.624 1.00 75.05 O ATOM 192 CB ALA A 14 -3.995 3.528 4.355 1.00 1.32 C ATOM 0 H ALA A 14 -5.302 4.236 2.396 1.00 5.23 H new ATOM 0 HA ALA A 14 -3.588 5.611 4.081 1.00 75.00 H new ATOM 0 HB1 ALA A 14 -3.289 3.413 5.178 1.00 1.32 H new ATOM 0 HB2 ALA A 14 -4.992 3.714 4.755 1.00 1.32 H new ATOM 0 HB3 ALA A 14 -4.008 2.616 3.758 1.00 1.32 H new ATOM 198 N TYR A 15 -2.022 3.865 1.814 1.00 11.24 N ATOM 199 CA TYR A 15 -0.716 3.605 1.222 1.00 2.31 C ATOM 200 C TYR A 15 -0.106 4.885 0.661 1.00 62.11 C ATOM 201 O TYR A 15 1.115 5.036 0.613 1.00 4.23 O ATOM 202 CB TYR A 15 -0.835 2.556 0.113 1.00 20.21 C ATOM 203 CG TYR A 15 0.479 2.240 -0.563 1.00 42.43 C ATOM 204 CD1 TYR A 15 1.517 1.638 0.138 1.00 20.13 C ATOM 205 CD2 TYR A 15 0.683 2.539 -1.905 1.00 33.42 C ATOM 206 CE1 TYR A 15 2.720 1.347 -0.476 1.00 33.44 C ATOM 207 CE2 TYR A 15 1.883 2.250 -2.527 1.00 72.40 C ATOM 208 CZ TYR A 15 2.898 1.656 -1.808 1.00 5.32 C ATOM 209 OH TYR A 15 4.093 1.365 -2.424 1.00 21.01 O ATOM 0 H TYR A 15 -2.810 3.523 1.264 1.00 11.24 H new ATOM 0 HA TYR A 15 -0.060 3.225 2.006 1.00 2.31 H new ATOM 0 HB2 TYR A 15 -1.247 1.639 0.534 1.00 20.21 H new ATOM 0 HB3 TYR A 15 -1.544 2.910 -0.636 1.00 20.21 H new ATOM 0 HD1 TYR A 15 1.381 1.393 1.181 1.00 20.13 H new ATOM 0 HD2 TYR A 15 -0.110 3.005 -2.471 1.00 33.42 H new ATOM 0 HE1 TYR A 15 3.517 0.880 0.084 1.00 33.44 H new ATOM 0 HE2 TYR A 15 2.025 2.488 -3.571 1.00 72.40 H new ATOM 0 HH TYR A 15 4.495 0.577 -2.003 1.00 21.01 H new ATOM 219 N TRP A 16 -0.966 5.806 0.241 1.00 64.44 N ATOM 220 CA TRP A 16 -0.514 7.078 -0.316 1.00 54.13 C ATOM 221 C TRP A 16 -0.093 8.038 0.792 1.00 13.23 C ATOM 222 O TRP A 16 0.944 8.694 0.697 1.00 13.44 O ATOM 223 CB TRP A 16 -1.618 7.709 -1.163 1.00 0.34 C ATOM 224 CG TRP A 16 -1.602 7.258 -2.593 1.00 61.31 C ATOM 225 CD1 TRP A 16 -2.233 6.165 -3.114 1.00 24.11 C ATOM 226 CD2 TRP A 16 -0.919 7.889 -3.682 1.00 0.24 C ATOM 227 NE1 TRP A 16 -1.983 6.078 -4.463 1.00 21.13 N ATOM 228 CE2 TRP A 16 -1.181 7.123 -4.836 1.00 42.32 C ATOM 229 CE3 TRP A 16 -0.115 9.024 -3.796 1.00 42.10 C ATOM 230 CZ2 TRP A 16 -0.665 7.460 -6.084 1.00 12.42 C ATOM 231 CZ3 TRP A 16 0.396 9.357 -5.036 1.00 70.14 C ATOM 232 CH2 TRP A 16 0.120 8.576 -6.166 1.00 30.51 C ATOM 0 H TRP A 16 -1.980 5.697 0.275 1.00 64.44 H new ATOM 0 HA TRP A 16 0.351 6.882 -0.949 1.00 54.13 H new ATOM 0 HB2 TRP A 16 -2.586 7.467 -0.724 1.00 0.34 H new ATOM 0 HB3 TRP A 16 -1.516 8.794 -1.131 1.00 0.34 H new ATOM 0 HD1 TRP A 16 -2.839 5.471 -2.550 1.00 24.11 H new ATOM 0 HE1 TRP A 16 -2.338 5.352 -5.086 1.00 21.13 H new ATOM 0 HE3 TRP A 16 0.104 9.631 -2.930 1.00 42.10 H new ATOM 0 HZ2 TRP A 16 -0.877 6.861 -6.957 1.00 12.42 H new ATOM 0 HZ3 TRP A 16 1.018 10.234 -5.136 1.00 70.14 H new ATOM 0 HH2 TRP A 16 0.536 8.861 -7.121 1.00 30.51 H new ATOM 243 N VAL A 17 -0.904 8.117 1.842 1.00 15.55 N ATOM 244 CA VAL A 17 -0.615 8.993 2.968 1.00 21.43 C ATOM 245 C VAL A 17 0.616 8.523 3.732 1.00 25.44 C ATOM 246 O VAL A 17 1.390 9.330 4.243 1.00 21.30 O ATOM 247 CB VAL A 17 -1.809 9.073 3.940 1.00 23.35 C ATOM 248 CG1 VAL A 17 -2.132 7.699 4.501 1.00 50.42 C ATOM 249 CG2 VAL A 17 -1.520 10.062 5.057 1.00 53.35 C ATOM 0 H VAL A 17 -1.768 7.583 1.935 1.00 15.55 H new ATOM 0 HA VAL A 17 -0.425 9.983 2.554 1.00 21.43 H new ATOM 0 HB VAL A 17 -2.681 9.428 3.390 1.00 23.35 H new ATOM 0 HG11 VAL A 17 -2.977 7.775 5.185 1.00 50.42 H new ATOM 0 HG12 VAL A 17 -2.386 7.023 3.684 1.00 50.42 H new ATOM 0 HG13 VAL A 17 -1.265 7.312 5.037 1.00 50.42 H new ATOM 0 HG21 VAL A 17 -2.373 10.106 5.734 1.00 53.35 H new ATOM 0 HG22 VAL A 17 -0.636 9.741 5.608 1.00 53.35 H new ATOM 0 HG23 VAL A 17 -1.343 11.050 4.632 1.00 53.35 H new ATOM 259 N GLY A 18 0.793 7.207 3.805 1.00 73.43 N ATOM 260 CA GLY A 18 1.933 6.648 4.509 1.00 22.21 C ATOM 261 C GLY A 18 3.246 6.951 3.815 1.00 64.53 C ATOM 262 O GLY A 18 4.236 7.291 4.462 1.00 53.12 O ATOM 0 H GLY A 18 0.167 6.518 3.389 1.00 73.43 H new ATOM 0 HA2 GLY A 18 1.961 7.046 5.523 1.00 22.21 H new ATOM 0 HA3 GLY A 18 1.811 5.568 4.594 1.00 22.21 H new ATOM 266 N LYS A 19 3.257 6.827 2.492 1.00 20.42 N ATOM 267 CA LYS A 19 4.458 7.088 1.709 1.00 64.32 C ATOM 268 C LYS A 19 4.750 8.583 1.642 1.00 12.13 C ATOM 269 O LYS A 19 5.907 8.999 1.596 1.00 13.50 O ATOM 270 CB LYS A 19 4.302 6.526 0.294 1.00 3.14 C ATOM 271 CG LYS A 19 3.180 7.176 -0.499 1.00 71.12 C ATOM 272 CD LYS A 19 3.156 6.684 -1.937 1.00 71.15 C ATOM 273 CE LYS A 19 4.077 7.508 -2.824 1.00 31.22 C ATOM 274 NZ LYS A 19 3.657 7.464 -4.252 1.00 74.03 N ATOM 0 H LYS A 19 2.447 6.547 1.940 1.00 20.42 H new ATOM 0 HA LYS A 19 5.295 6.593 2.201 1.00 64.32 H new ATOM 0 HB2 LYS A 19 5.240 6.657 -0.245 1.00 3.14 H new ATOM 0 HB3 LYS A 19 4.117 5.454 0.356 1.00 3.14 H new ATOM 0 HG2 LYS A 19 2.224 6.959 -0.023 1.00 71.12 H new ATOM 0 HG3 LYS A 19 3.304 8.259 -0.486 1.00 71.12 H new ATOM 0 HD2 LYS A 19 3.459 5.637 -1.970 1.00 71.15 H new ATOM 0 HD3 LYS A 19 2.138 6.734 -2.323 1.00 71.15 H new ATOM 0 HE2 LYS A 19 4.084 8.542 -2.479 1.00 31.22 H new ATOM 0 HE3 LYS A 19 5.097 7.135 -2.734 1.00 31.22 H new ATOM 0 HZ1 LYS A 19 4.310 8.038 -4.824 1.00 74.03 H new ATOM 0 HZ2 LYS A 19 3.675 6.480 -4.589 1.00 74.03 H new ATOM 0 HZ3 LYS A 19 2.693 7.843 -4.342 1.00 74.03 H new ATOM 288 N ALA A 20 3.693 9.389 1.638 1.00 53.21 N ATOM 289 CA ALA A 20 3.836 10.837 1.582 1.00 61.52 C ATOM 290 C ALA A 20 4.337 11.392 2.912 1.00 45.13 C ATOM 291 O ALA A 20 5.023 12.416 2.951 1.00 25.22 O ATOM 292 CB ALA A 20 2.511 11.484 1.204 1.00 63.44 C ATOM 0 H ALA A 20 2.727 9.062 1.673 1.00 53.21 H new ATOM 0 HA ALA A 20 4.576 11.075 0.817 1.00 61.52 H new ATOM 0 HB1 ALA A 20 2.632 12.567 1.166 1.00 63.44 H new ATOM 0 HB2 ALA A 20 2.194 11.120 0.227 1.00 63.44 H new ATOM 0 HB3 ALA A 20 1.756 11.230 1.948 1.00 63.44 H new ATOM 298 N LEU A 21 3.993 10.712 3.999 1.00 71.31 N ATOM 299 CA LEU A 21 4.408 11.136 5.331 1.00 41.13 C ATOM 300 C LEU A 21 5.823 10.660 5.639 1.00 44.12 C ATOM 301 O LEU A 21 6.546 11.285 6.412 1.00 52.10 O ATOM 302 CB LEU A 21 3.437 10.601 6.385 1.00 24.43 C ATOM 303 CG LEU A 21 2.232 11.489 6.700 1.00 34.40 C ATOM 304 CD1 LEU A 21 1.280 10.779 7.651 1.00 10.42 C ATOM 305 CD2 LEU A 21 2.687 12.814 7.289 1.00 63.43 C ATOM 0 H LEU A 21 3.427 9.864 3.984 1.00 71.31 H new ATOM 0 HA LEU A 21 4.398 12.226 5.357 1.00 41.13 H new ATOM 0 HB2 LEU A 21 3.070 9.630 6.053 1.00 24.43 H new ATOM 0 HB3 LEU A 21 3.991 10.433 7.309 1.00 24.43 H new ATOM 0 HG LEU A 21 1.700 11.691 5.770 1.00 34.40 H new ATOM 0 HD11 LEU A 21 0.429 11.426 7.864 1.00 10.42 H new ATOM 0 HD12 LEU A 21 0.928 9.855 7.191 1.00 10.42 H new ATOM 0 HD13 LEU A 21 1.800 10.546 8.580 1.00 10.42 H new ATOM 0 HD21 LEU A 21 1.817 13.433 7.507 1.00 63.43 H new ATOM 0 HD22 LEU A 21 3.242 12.632 8.209 1.00 63.43 H new ATOM 0 HD23 LEU A 21 3.329 13.329 6.574 1.00 63.43 H new ATOM 317 N GLY A 22 6.213 9.547 5.026 1.00 3.42 N ATOM 318 CA GLY A 22 7.541 9.006 5.245 1.00 10.41 C ATOM 319 C GLY A 22 7.680 8.340 6.600 1.00 72.24 C ATOM 320 O GLY A 22 8.063 8.982 7.578 1.00 3.20 O ATOM 0 H GLY A 22 5.633 9.010 4.381 1.00 3.42 H new ATOM 0 HA2 GLY A 22 7.768 8.282 4.463 1.00 10.41 H new ATOM 0 HA3 GLY A 22 8.275 9.807 5.161 1.00 10.41 H new ATOM 324 N ASN A 23 7.367 7.049 6.659 1.00 61.55 N ATOM 325 CA ASN A 23 7.457 6.297 7.907 1.00 31.13 C ATOM 326 C ASN A 23 8.015 4.899 7.659 1.00 43.31 C ATOM 327 O ASN A 23 7.617 3.934 8.314 1.00 70.44 O ATOM 328 CB ASN A 23 6.080 6.200 8.567 1.00 24.23 C ATOM 329 CG ASN A 23 5.691 7.478 9.286 1.00 10.42 C ATOM 330 OD1 ASN A 23 5.920 7.620 10.487 1.00 70.23 O ATOM 331 ND2 ASN A 23 5.100 8.413 8.553 1.00 41.21 N ATOM 0 H ASN A 23 7.049 6.502 5.859 1.00 61.55 H new ATOM 0 HA ASN A 23 8.136 6.827 8.575 1.00 31.13 H new ATOM 0 HB2 ASN A 23 5.332 5.971 7.808 1.00 24.23 H new ATOM 0 HB3 ASN A 23 6.078 5.372 9.276 1.00 24.23 H new ATOM 0 HD21 ASN A 23 4.815 9.293 8.982 1.00 41.21 H new ATOM 0 HD22 ASN A 23 4.930 8.251 7.560 1.00 41.21 H new ATOM 338 N LEU A 24 8.940 4.797 6.712 1.00 62.02 N ATOM 339 CA LEU A 24 9.555 3.516 6.378 1.00 45.21 C ATOM 340 C LEU A 24 10.686 3.701 5.370 1.00 31.42 C ATOM 341 O LEU A 24 10.589 3.259 4.226 1.00 41.44 O ATOM 342 CB LEU A 24 8.508 2.556 5.814 1.00 73.30 C ATOM 343 CG LEU A 24 7.590 3.124 4.731 1.00 20.34 C ATOM 344 CD1 LEU A 24 7.277 2.062 3.688 1.00 42.12 C ATOM 345 CD2 LEU A 24 6.308 3.665 5.345 1.00 15.30 C ATOM 0 H LEU A 24 9.281 5.585 6.161 1.00 62.02 H new ATOM 0 HA LEU A 24 9.972 3.093 7.292 1.00 45.21 H new ATOM 0 HB2 LEU A 24 9.024 1.687 5.406 1.00 73.30 H new ATOM 0 HB3 LEU A 24 7.889 2.201 6.638 1.00 73.30 H new ATOM 0 HG LEU A 24 8.107 3.948 4.239 1.00 20.34 H new ATOM 0 HD11 LEU A 24 6.623 2.483 2.925 1.00 42.12 H new ATOM 0 HD12 LEU A 24 8.203 1.723 3.225 1.00 42.12 H new ATOM 0 HD13 LEU A 24 6.780 1.218 4.166 1.00 42.12 H new ATOM 0 HD21 LEU A 24 5.668 4.065 4.558 1.00 15.30 H new ATOM 0 HD22 LEU A 24 5.786 2.861 5.864 1.00 15.30 H new ATOM 0 HD23 LEU A 24 6.550 4.457 6.053 1.00 15.30 H new ATOM 357 N SER A 25 11.757 4.359 5.804 1.00 13.53 N ATOM 358 CA SER A 25 12.905 4.604 4.939 1.00 64.02 C ATOM 359 C SER A 25 13.758 3.346 4.799 1.00 33.13 C ATOM 360 O SER A 25 14.682 3.298 3.987 1.00 32.43 O ATOM 361 CB SER A 25 13.754 5.750 5.495 1.00 64.23 C ATOM 362 OG SER A 25 14.376 5.378 6.714 1.00 71.41 O ATOM 0 H SER A 25 11.853 4.732 6.749 1.00 13.53 H new ATOM 0 HA SER A 25 12.533 4.882 3.953 1.00 64.02 H new ATOM 0 HB2 SER A 25 14.514 6.031 4.766 1.00 64.23 H new ATOM 0 HB3 SER A 25 13.127 6.627 5.656 1.00 64.23 H new ATOM 0 HG SER A 25 14.914 6.126 7.048 1.00 71.41 H new ATOM 368 N ASP A 26 13.439 2.332 5.595 1.00 3.21 N ATOM 369 CA ASP A 26 14.174 1.072 5.559 1.00 62.42 C ATOM 370 C ASP A 26 13.600 0.138 4.498 1.00 24.24 C ATOM 371 O ASP A 26 14.005 -1.019 4.391 1.00 40.33 O ATOM 372 CB ASP A 26 14.132 0.395 6.929 1.00 72.12 C ATOM 373 CG ASP A 26 15.449 -0.263 7.290 1.00 31.14 C ATOM 374 OD1 ASP A 26 16.020 0.086 8.344 1.00 41.21 O ATOM 375 OD2 ASP A 26 15.908 -1.132 6.517 1.00 40.41 O ATOM 0 H ASP A 26 12.677 2.357 6.273 1.00 3.21 H new ATOM 0 HA ASP A 26 15.210 1.291 5.302 1.00 62.42 H new ATOM 0 HB2 ASP A 26 13.878 1.134 7.689 1.00 72.12 H new ATOM 0 HB3 ASP A 26 13.341 -0.354 6.937 1.00 72.12 H new ATOM 381 N VAL A 27 12.654 0.650 3.716 1.00 60.32 N ATOM 382 CA VAL A 27 12.024 -0.138 2.664 1.00 12.52 C ATOM 383 C VAL A 27 11.549 0.752 1.520 1.00 20.52 C ATOM 384 O VAL A 27 11.705 0.411 0.348 1.00 40.52 O ATOM 385 CB VAL A 27 10.829 -0.944 3.205 1.00 33.42 C ATOM 386 CG1 VAL A 27 10.144 -1.705 2.079 1.00 43.24 C ATOM 387 CG2 VAL A 27 11.279 -1.894 4.304 1.00 60.44 C ATOM 0 H VAL A 27 12.308 1.606 3.792 1.00 60.32 H new ATOM 0 HA VAL A 27 12.779 -0.830 2.292 1.00 12.52 H new ATOM 0 HB VAL A 27 10.108 -0.247 3.632 1.00 33.42 H new ATOM 0 HG11 VAL A 27 9.302 -2.269 2.481 1.00 43.24 H new ATOM 0 HG12 VAL A 27 9.784 -1.000 1.330 1.00 43.24 H new ATOM 0 HG13 VAL A 27 10.854 -2.392 1.619 1.00 43.24 H new ATOM 0 HG21 VAL A 27 10.421 -2.455 4.674 1.00 60.44 H new ATOM 0 HG22 VAL A 27 12.021 -2.586 3.905 1.00 60.44 H new ATOM 0 HG23 VAL A 27 11.719 -1.323 5.121 1.00 60.44 H new ATOM 397 N ASN A 28 10.966 1.895 1.870 1.00 45.24 N ATOM 398 CA ASN A 28 10.467 2.835 0.874 1.00 61.00 C ATOM 399 C ASN A 28 11.608 3.377 0.019 1.00 23.33 C ATOM 400 O ASN A 28 11.406 3.755 -1.135 1.00 74.32 O ATOM 401 CB ASN A 28 9.732 3.990 1.555 1.00 70.32 C ATOM 402 CG ASN A 28 9.144 4.970 0.558 1.00 54.44 C ATOM 403 OD1 ASN A 28 8.290 4.610 -0.253 1.00 42.14 O ATOM 404 ND2 ASN A 28 9.601 6.214 0.614 1.00 72.02 N ATOM 0 H ASN A 28 10.828 2.192 2.836 1.00 45.24 H new ATOM 0 HA ASN A 28 9.771 2.303 0.225 1.00 61.00 H new ATOM 0 HB2 ASN A 28 8.934 3.590 2.181 1.00 70.32 H new ATOM 0 HB3 ASN A 28 10.421 4.517 2.215 1.00 70.32 H new ATOM 0 HD21 ASN A 28 9.244 6.918 -0.032 1.00 72.02 H new ATOM 0 HD22 ASN A 28 10.309 6.467 1.303 1.00 72.02 H new ATOM 411 N GLN A 29 12.807 3.410 0.592 1.00 33.42 N ATOM 412 CA GLN A 29 13.980 3.906 -0.118 1.00 72.30 C ATOM 413 C GLN A 29 14.381 2.954 -1.239 1.00 70.14 C ATOM 414 O GLN A 29 14.989 3.362 -2.228 1.00 75.53 O ATOM 415 CB GLN A 29 15.148 4.094 0.852 1.00 11.03 C ATOM 416 CG GLN A 29 15.763 2.785 1.322 1.00 11.14 C ATOM 417 CD GLN A 29 16.972 2.996 2.212 1.00 22.44 C ATOM 418 OE1 GLN A 29 17.104 4.030 2.865 1.00 32.41 O ATOM 419 NE2 GLN A 29 17.864 2.011 2.242 1.00 72.42 N ATOM 0 H GLN A 29 12.991 3.099 1.546 1.00 33.42 H new ATOM 0 HA GLN A 29 13.726 4.870 -0.559 1.00 72.30 H new ATOM 0 HB2 GLN A 29 15.918 4.695 0.369 1.00 11.03 H new ATOM 0 HB3 GLN A 29 14.803 4.656 1.720 1.00 11.03 H new ATOM 0 HG2 GLN A 29 15.013 2.209 1.865 1.00 11.14 H new ATOM 0 HG3 GLN A 29 16.054 2.192 0.455 1.00 11.14 H new ATOM 0 HE21 GLN A 29 17.714 1.170 1.684 1.00 72.42 H new ATOM 0 HE22 GLN A 29 18.698 2.096 2.823 1.00 72.42 H new ATOM 428 N ALA A 30 14.036 1.681 -1.078 1.00 51.31 N ATOM 429 CA ALA A 30 14.359 0.668 -2.077 1.00 23.31 C ATOM 430 C ALA A 30 13.664 0.965 -3.402 1.00 11.11 C ATOM 431 O ALA A 30 14.164 0.612 -4.469 1.00 42.53 O ATOM 432 CB ALA A 30 13.974 -0.714 -1.573 1.00 23.42 C ATOM 0 H ALA A 30 13.533 1.326 -0.265 1.00 51.31 H new ATOM 0 HA ALA A 30 15.435 0.691 -2.248 1.00 23.31 H new ATOM 0 HB1 ALA A 30 14.221 -1.459 -2.329 1.00 23.42 H new ATOM 0 HB2 ALA A 30 14.521 -0.932 -0.656 1.00 23.42 H new ATOM 0 HB3 ALA A 30 12.903 -0.743 -1.372 1.00 23.42 H new ATOM 438 N SER A 31 12.506 1.613 -3.325 1.00 71.14 N ATOM 439 CA SER A 31 11.740 1.951 -4.519 1.00 45.02 C ATOM 440 C SER A 31 12.582 2.772 -5.491 1.00 25.41 C ATOM 441 O SER A 31 12.312 2.799 -6.693 1.00 41.13 O ATOM 442 CB SER A 31 10.479 2.731 -4.137 1.00 43.43 C ATOM 443 OG SER A 31 10.805 4.026 -3.658 1.00 0.03 O ATOM 0 H SER A 31 12.078 1.914 -2.449 1.00 71.14 H new ATOM 0 HA SER A 31 11.451 1.022 -5.010 1.00 45.02 H new ATOM 0 HB2 SER A 31 9.823 2.815 -5.003 1.00 43.43 H new ATOM 0 HB3 SER A 31 9.928 2.185 -3.372 1.00 43.43 H new ATOM 0 HG SER A 31 10.804 4.022 -2.678 1.00 0.03 H new ATOM 449 N ARG A 32 13.604 3.438 -4.963 1.00 2.22 N ATOM 450 CA ARG A 32 14.486 4.259 -5.783 1.00 73.31 C ATOM 451 C ARG A 32 15.338 3.390 -6.704 1.00 23.34 C ATOM 452 O ARG A 32 15.936 3.883 -7.661 1.00 22.23 O ATOM 453 CB ARG A 32 15.389 5.118 -4.896 1.00 0.14 C ATOM 454 CG ARG A 32 14.636 6.168 -4.096 1.00 41.31 C ATOM 455 CD ARG A 32 14.298 7.382 -4.947 1.00 34.51 C ATOM 456 NE ARG A 32 15.491 8.128 -5.337 1.00 42.12 N ATOM 457 CZ ARG A 32 15.459 9.239 -6.064 1.00 23.02 C ATOM 458 NH1 ARG A 32 14.299 9.729 -6.480 1.00 40.11 N ATOM 459 NH2 ARG A 32 16.588 9.861 -6.377 1.00 5.50 N ATOM 0 H ARG A 32 13.841 3.425 -3.971 1.00 2.22 H new ATOM 0 HA ARG A 32 13.866 4.911 -6.398 1.00 73.31 H new ATOM 0 HB2 ARG A 32 15.932 4.469 -4.208 1.00 0.14 H new ATOM 0 HB3 ARG A 32 16.132 5.613 -5.521 1.00 0.14 H new ATOM 0 HG2 ARG A 32 13.718 5.735 -3.698 1.00 41.31 H new ATOM 0 HG3 ARG A 32 15.239 6.478 -3.242 1.00 41.31 H new ATOM 0 HD2 ARG A 32 13.764 7.060 -5.841 1.00 34.51 H new ATOM 0 HD3 ARG A 32 13.626 8.037 -4.393 1.00 34.51 H new ATOM 0 HE ARG A 32 16.399 7.776 -5.034 1.00 42.12 H new ATOM 0 HH11 ARG A 32 13.429 9.252 -6.242 1.00 40.11 H new ATOM 0 HH12 ARG A 32 14.277 10.582 -7.038 1.00 40.11 H new ATOM 0 HH21 ARG A 32 17.482 9.486 -6.059 1.00 5.50 H new ATOM 0 HH22 ARG A 32 16.562 10.714 -6.935 1.00 5.50 H new ATOM 473 N ILE A 33 15.388 2.095 -6.408 1.00 30.31 N ATOM 474 CA ILE A 33 16.165 1.158 -7.210 1.00 71.05 C ATOM 475 C ILE A 33 15.373 -0.113 -7.491 1.00 52.43 C ATOM 476 O ILE A 33 15.899 -1.072 -8.053 1.00 35.13 O ATOM 477 CB ILE A 33 17.486 0.783 -6.513 1.00 73.13 C ATOM 478 CG1 ILE A 33 18.104 2.013 -5.845 1.00 74.55 C ATOM 479 CG2 ILE A 33 18.458 0.175 -7.512 1.00 0.44 C ATOM 480 CD1 ILE A 33 17.658 2.210 -4.411 1.00 54.35 C ATOM 0 H ILE A 33 14.900 1.671 -5.619 1.00 30.31 H new ATOM 0 HA ILE A 33 16.389 1.659 -8.152 1.00 71.05 H new ATOM 0 HB ILE A 33 17.274 0.042 -5.743 1.00 73.13 H new ATOM 0 HG12 ILE A 33 19.190 1.923 -5.870 1.00 74.55 H new ATOM 0 HG13 ILE A 33 17.844 2.900 -6.423 1.00 74.55 H new ATOM 0 HG21 ILE A 33 19.387 -0.085 -7.004 1.00 0.44 H new ATOM 0 HG22 ILE A 33 18.019 -0.723 -7.947 1.00 0.44 H new ATOM 0 HG23 ILE A 33 18.666 0.896 -8.302 1.00 0.44 H new ATOM 0 HD11 ILE A 33 18.135 3.100 -4.001 1.00 54.35 H new ATOM 0 HD12 ILE A 33 16.575 2.332 -4.380 1.00 54.35 H new ATOM 0 HD13 ILE A 33 17.942 1.340 -3.819 1.00 54.35 H new ATOM 492 N ASN A 34 14.103 -0.113 -7.095 1.00 3.45 N ATOM 493 CA ASN A 34 13.237 -1.267 -7.307 1.00 44.14 C ATOM 494 C ASN A 34 12.064 -0.908 -8.214 1.00 52.02 C ATOM 495 O ASN A 34 11.881 -1.507 -9.273 1.00 5.03 O ATOM 496 CB ASN A 34 12.719 -1.792 -5.966 1.00 31.22 C ATOM 497 CG ASN A 34 13.531 -2.965 -5.451 1.00 60.20 C ATOM 498 OD1 ASN A 34 13.812 -2.964 -4.154 1.00 13.14 O flip ATOM 499 ND2 ASN A 34 13.901 -3.859 -6.211 1.00 60.45 N flip ATOM 0 H ASN A 34 13.652 0.673 -6.626 1.00 3.45 H new ATOM 0 HA ASN A 34 13.823 -2.047 -7.794 1.00 44.14 H new ATOM 0 HB2 ASN A 34 12.742 -0.987 -5.231 1.00 31.22 H new ATOM 0 HB3 ASN A 34 11.678 -2.095 -6.075 1.00 31.22 H new ATOM 0 HD21 ASN A 34 13.661 -3.818 -7.202 1.00 60.45 H new ATOM 0 HD22 ASN A 34 14.447 -4.641 -5.850 1.00 60.45 H new ATOM 506 N ARG A 35 11.273 0.072 -7.789 1.00 72.22 N ATOM 507 CA ARG A 35 10.117 0.510 -8.562 1.00 45.34 C ATOM 508 C ARG A 35 9.093 -0.612 -8.693 1.00 14.12 C ATOM 509 O ARG A 35 8.187 -0.549 -9.523 1.00 12.13 O ATOM 510 CB ARG A 35 10.555 0.980 -9.951 1.00 52.34 C ATOM 511 CG ARG A 35 11.734 1.938 -9.927 1.00 51.31 C ATOM 512 CD ARG A 35 11.755 2.826 -11.161 1.00 64.33 C ATOM 513 NE ARG A 35 13.027 2.740 -11.875 1.00 51.41 N ATOM 514 CZ ARG A 35 13.338 1.750 -12.705 1.00 0.34 C ATOM 515 NH1 ARG A 35 12.473 0.768 -12.925 1.00 40.33 N ATOM 516 NH2 ARG A 35 14.515 1.742 -13.317 1.00 12.25 N ATOM 0 H ARG A 35 11.412 0.577 -6.914 1.00 72.22 H new ATOM 0 HA ARG A 35 9.652 1.342 -8.033 1.00 45.34 H new ATOM 0 HB2 ARG A 35 10.817 0.110 -10.553 1.00 52.34 H new ATOM 0 HB3 ARG A 35 9.713 1.466 -10.443 1.00 52.34 H new ATOM 0 HG2 ARG A 35 11.682 2.558 -9.032 1.00 51.31 H new ATOM 0 HG3 ARG A 35 12.663 1.372 -9.869 1.00 51.31 H new ATOM 0 HD2 ARG A 35 10.944 2.537 -11.829 1.00 64.33 H new ATOM 0 HD3 ARG A 35 11.573 3.860 -10.867 1.00 64.33 H new ATOM 0 HE ARG A 35 13.713 3.480 -11.728 1.00 51.41 H new ATOM 0 HH11 ARG A 35 11.567 0.772 -12.457 1.00 40.33 H new ATOM 0 HH12 ARG A 35 12.714 0.009 -13.563 1.00 40.33 H new ATOM 0 HH21 ARG A 35 15.182 2.496 -13.150 1.00 12.25 H new ATOM 0 HH22 ARG A 35 14.753 0.982 -13.954 1.00 12.25 H new ATOM 530 N LYS A 36 9.244 -1.643 -7.867 1.00 3.43 N ATOM 531 CA LYS A 36 8.332 -2.781 -7.888 1.00 2.10 C ATOM 532 C LYS A 36 7.074 -2.485 -7.079 1.00 41.32 C ATOM 533 O LYS A 36 5.997 -3.003 -7.375 1.00 72.43 O ATOM 534 CB LYS A 36 9.027 -4.028 -7.334 1.00 63.02 C ATOM 535 CG LYS A 36 10.145 -4.546 -8.222 1.00 4.21 C ATOM 536 CD LYS A 36 10.043 -6.048 -8.429 1.00 12.15 C ATOM 537 CE LYS A 36 8.807 -6.417 -9.236 1.00 5.30 C ATOM 538 NZ LYS A 36 9.129 -7.360 -10.342 1.00 74.40 N ATOM 0 H LYS A 36 9.990 -1.713 -7.175 1.00 3.43 H new ATOM 0 HA LYS A 36 8.042 -2.964 -8.923 1.00 2.10 H new ATOM 0 HB2 LYS A 36 9.433 -3.800 -6.349 1.00 63.02 H new ATOM 0 HB3 LYS A 36 8.287 -4.817 -7.199 1.00 63.02 H new ATOM 0 HG2 LYS A 36 10.107 -4.041 -9.187 1.00 4.21 H new ATOM 0 HG3 LYS A 36 11.109 -4.304 -7.773 1.00 4.21 H new ATOM 0 HD2 LYS A 36 10.935 -6.407 -8.943 1.00 12.15 H new ATOM 0 HD3 LYS A 36 10.010 -6.548 -7.461 1.00 12.15 H new ATOM 0 HE2 LYS A 36 8.065 -6.869 -8.578 1.00 5.30 H new ATOM 0 HE3 LYS A 36 8.359 -5.513 -9.648 1.00 5.30 H new ATOM 0 HZ1 LYS A 36 8.261 -7.587 -10.868 1.00 74.40 H new ATOM 0 HZ2 LYS A 36 9.818 -6.919 -10.984 1.00 74.40 H new ATOM 0 HZ3 LYS A 36 9.533 -8.233 -9.947 1.00 74.40 H new ATOM 552 N LYS A 37 7.217 -1.648 -6.056 1.00 1.34 N ATOM 553 CA LYS A 37 6.091 -1.281 -5.205 1.00 12.54 C ATOM 554 C LYS A 37 5.393 -2.523 -4.660 1.00 0.11 C ATOM 555 O LYS A 37 4.215 -2.756 -4.931 1.00 24.12 O ATOM 556 CB LYS A 37 5.094 -0.424 -5.986 1.00 24.43 C ATOM 557 CG LYS A 37 5.702 0.840 -6.566 1.00 24.02 C ATOM 558 CD LYS A 37 5.768 1.952 -5.533 1.00 12.12 C ATOM 559 CE LYS A 37 7.190 2.171 -5.039 1.00 44.13 C ATOM 560 NZ LYS A 37 7.224 2.556 -3.602 1.00 43.15 N ATOM 0 H LYS A 37 8.102 -1.211 -5.797 1.00 1.34 H new ATOM 0 HA LYS A 37 6.476 -0.704 -4.364 1.00 12.54 H new ATOM 0 HB2 LYS A 37 4.673 -1.019 -6.796 1.00 24.43 H new ATOM 0 HB3 LYS A 37 4.269 -0.151 -5.328 1.00 24.43 H new ATOM 0 HG2 LYS A 37 6.705 0.626 -6.936 1.00 24.02 H new ATOM 0 HG3 LYS A 37 5.111 1.170 -7.420 1.00 24.02 H new ATOM 0 HD2 LYS A 37 5.386 2.876 -5.967 1.00 12.12 H new ATOM 0 HD3 LYS A 37 5.123 1.705 -4.690 1.00 12.12 H new ATOM 0 HE2 LYS A 37 7.770 1.259 -5.185 1.00 44.13 H new ATOM 0 HE3 LYS A 37 7.666 2.950 -5.635 1.00 44.13 H new ATOM 0 HZ1 LYS A 37 7.920 3.316 -3.463 1.00 43.15 H new ATOM 0 HZ2 LYS A 37 6.283 2.890 -3.310 1.00 43.15 H new ATOM 0 HZ3 LYS A 37 7.492 1.731 -3.028 1.00 43.15 H new ATOM 574 N LYS A 38 6.126 -3.319 -3.888 1.00 64.44 N ATOM 575 CA LYS A 38 5.578 -4.535 -3.301 1.00 12.24 C ATOM 576 C LYS A 38 5.000 -5.447 -4.380 1.00 50.20 C ATOM 577 O LYS A 38 3.805 -5.742 -4.382 1.00 31.33 O ATOM 578 CB LYS A 38 4.495 -4.190 -2.278 1.00 21.25 C ATOM 579 CG LYS A 38 5.041 -3.875 -0.896 1.00 65.10 C ATOM 580 CD LYS A 38 3.954 -3.942 0.162 1.00 63.50 C ATOM 581 CE LYS A 38 3.788 -2.608 0.876 1.00 52.43 C ATOM 582 NZ LYS A 38 2.390 -2.400 1.346 1.00 64.12 N ATOM 0 H LYS A 38 7.103 -3.142 -3.654 1.00 64.44 H new ATOM 0 HA LYS A 38 6.389 -5.063 -2.798 1.00 12.24 H new ATOM 0 HB2 LYS A 38 3.926 -3.333 -2.639 1.00 21.25 H new ATOM 0 HB3 LYS A 38 3.799 -5.025 -2.203 1.00 21.25 H new ATOM 0 HG2 LYS A 38 5.835 -4.580 -0.648 1.00 65.10 H new ATOM 0 HG3 LYS A 38 5.487 -2.880 -0.898 1.00 65.10 H new ATOM 0 HD2 LYS A 38 3.010 -4.227 -0.302 1.00 63.50 H new ATOM 0 HD3 LYS A 38 4.199 -4.717 0.888 1.00 63.50 H new ATOM 0 HE2 LYS A 38 4.467 -2.565 1.727 1.00 52.43 H new ATOM 0 HE3 LYS A 38 4.069 -1.798 0.203 1.00 52.43 H new ATOM 0 HZ1 LYS A 38 2.319 -1.481 1.827 1.00 64.12 H new ATOM 0 HZ2 LYS A 38 1.744 -2.416 0.531 1.00 64.12 H new ATOM 0 HZ3 LYS A 38 2.130 -3.158 2.009 1.00 64.12 H new ATOM 596 N HIS A 39 5.857 -5.891 -5.295 1.00 3.21 N ATOM 597 CA HIS A 39 5.432 -6.771 -6.378 1.00 73.40 C ATOM 598 C HIS A 39 4.329 -6.119 -7.206 1.00 70.31 C ATOM 599 O HIS A 39 4.420 -6.046 -8.432 1.00 32.22 O ATOM 600 CB HIS A 39 4.942 -8.106 -5.816 1.00 0.42 C ATOM 601 CG HIS A 39 5.127 -9.256 -6.757 1.00 43.33 C ATOM 602 ND1 HIS A 39 5.085 -9.120 -8.129 1.00 50.40 N ATOM 603 CD2 HIS A 39 5.359 -10.568 -6.517 1.00 12.12 C ATOM 604 CE1 HIS A 39 5.280 -10.299 -8.692 1.00 1.12 C ATOM 605 NE2 HIS A 39 5.450 -11.194 -7.736 1.00 3.23 N ATOM 0 H HIS A 39 6.849 -5.656 -5.308 1.00 3.21 H new ATOM 0 HA HIS A 39 6.290 -6.951 -7.025 1.00 73.40 H new ATOM 0 HB2 HIS A 39 5.474 -8.317 -4.888 1.00 0.42 H new ATOM 0 HB3 HIS A 39 3.885 -8.019 -5.565 1.00 0.42 H new ATOM 0 HD1 HIS A 39 4.928 -8.246 -8.630 1.00 50.40 H new ATOM 0 HD2 HIS A 39 5.455 -11.035 -5.548 1.00 12.12 H new ATOM 0 HE1 HIS A 39 5.297 -10.497 -9.754 1.00 1.12 H new TER 614 HIS A 39