USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 305 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 GLY N :NH3+ -126:sc= 0.054 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.00792 USER MOD Single : A 8 GLN : amide:sc=-0.00757 X(o=-0.0076,f=-0.27) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.333 X(o=-0.33,f=-0.054) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0941 F(o=-1.3,f=-0.094) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 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 HD1:sc=-0.00096 X(o=-0.00096,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.403 0.460 -19.892 1.00 30.41 N ATOM 2 CA GLY A 1 -3.962 0.291 -19.858 1.00 50.04 C ATOM 3 C GLY A 1 -3.397 -0.141 -21.197 1.00 54.53 C ATOM 4 O GLY A 1 -4.022 0.065 -22.239 1.00 24.11 O ATOM 0 H1 GLY A 1 -5.649 1.411 -19.549 1.00 30.41 H new ATOM 0 H2 GLY A 1 -5.743 0.345 -20.868 1.00 30.41 H new ATOM 0 H3 GLY A 1 -5.851 -0.254 -19.283 1.00 30.41 H new ATOM 0 HA2 GLY A 1 -3.496 1.229 -19.556 1.00 50.04 H new ATOM 0 HA3 GLY A 1 -3.704 -0.451 -19.102 1.00 50.04 H new ATOM 8 N THR A 2 -2.211 -0.740 -21.172 1.00 41.32 N ATOM 9 CA THR A 2 -1.560 -1.199 -22.393 1.00 55.30 C ATOM 10 C THR A 2 -0.371 -2.098 -22.077 1.00 45.34 C ATOM 11 O THR A 2 -0.129 -3.088 -22.767 1.00 71.23 O ATOM 12 CB THR A 2 -1.081 -0.014 -23.253 1.00 62.43 C ATOM 13 OG1 THR A 2 -0.932 1.154 -22.439 1.00 53.11 O ATOM 14 CG2 THR A 2 -2.062 0.268 -24.381 1.00 14.14 C ATOM 0 H THR A 2 -1.681 -0.919 -20.319 1.00 41.32 H new ATOM 0 HA THR A 2 -2.302 -1.768 -22.953 1.00 55.30 H new ATOM 0 HB THR A 2 -0.117 -0.277 -23.689 1.00 62.43 H new ATOM 0 HG1 THR A 2 -0.626 1.902 -22.993 1.00 53.11 H new ATOM 0 HG21 THR A 2 -1.702 1.109 -24.974 1.00 14.14 H new ATOM 0 HG22 THR A 2 -2.149 -0.613 -25.016 1.00 14.14 H new ATOM 0 HG23 THR A 2 -3.038 0.511 -23.962 1.00 14.14 H new ATOM 22 N TRP A 3 0.369 -1.747 -21.032 1.00 11.43 N ATOM 23 CA TRP A 3 1.534 -2.523 -20.625 1.00 23.54 C ATOM 24 C TRP A 3 1.161 -3.983 -20.389 1.00 54.22 C ATOM 25 O TRP A 3 1.736 -4.886 -20.996 1.00 24.22 O ATOM 26 CB TRP A 3 2.150 -1.931 -19.356 1.00 42.22 C ATOM 27 CG TRP A 3 2.719 -0.559 -19.557 1.00 52.31 C ATOM 28 CD1 TRP A 3 2.360 0.582 -18.898 1.00 14.04 C ATOM 29 CD2 TRP A 3 3.746 -0.184 -20.481 1.00 41.42 C ATOM 30 NE1 TRP A 3 3.102 1.644 -19.356 1.00 73.31 N ATOM 31 CE2 TRP A 3 3.960 1.200 -20.327 1.00 41.21 C ATOM 32 CE3 TRP A 3 4.507 -0.882 -21.422 1.00 63.11 C ATOM 33 CZ2 TRP A 3 4.902 1.896 -21.080 1.00 61.22 C ATOM 34 CZ3 TRP A 3 5.442 -0.190 -22.169 1.00 33.20 C ATOM 35 CH2 TRP A 3 5.633 1.187 -21.994 1.00 63.22 C ATOM 0 H TRP A 3 0.183 -0.930 -20.451 1.00 11.43 H new ATOM 0 HA TRP A 3 2.267 -2.480 -21.431 1.00 23.54 H new ATOM 0 HB2 TRP A 3 1.390 -1.891 -18.576 1.00 42.22 H new ATOM 0 HB3 TRP A 3 2.938 -2.595 -18.999 1.00 42.22 H new ATOM 0 HD1 TRP A 3 1.604 0.641 -18.129 1.00 14.04 H new ATOM 0 HE1 TRP A 3 3.026 2.606 -19.027 1.00 73.31 H new ATOM 0 HE3 TRP A 3 4.367 -1.944 -21.563 1.00 63.11 H new ATOM 0 HZ2 TRP A 3 5.050 2.958 -20.947 1.00 61.22 H new ATOM 0 HZ3 TRP A 3 6.035 -0.720 -22.900 1.00 33.20 H new ATOM 0 HH2 TRP A 3 6.372 1.699 -22.592 1.00 63.22 H new ATOM 46 N ASP A 4 0.194 -4.206 -19.506 1.00 21.33 N ATOM 47 CA ASP A 4 -0.257 -5.557 -19.191 1.00 52.15 C ATOM 48 C ASP A 4 0.886 -6.395 -18.628 1.00 45.32 C ATOM 49 O ASP A 4 1.741 -6.876 -19.372 1.00 5.10 O ATOM 50 CB ASP A 4 -0.832 -6.229 -20.440 1.00 4.05 C ATOM 51 CG ASP A 4 -0.758 -7.742 -20.368 1.00 52.43 C ATOM 52 OD1 ASP A 4 -1.602 -8.344 -19.673 1.00 34.00 O ATOM 53 OD2 ASP A 4 0.144 -8.323 -21.007 1.00 41.12 O ATOM 0 H ASP A 4 -0.293 -3.469 -18.996 1.00 21.33 H new ATOM 0 HA ASP A 4 -1.037 -5.486 -18.433 1.00 52.15 H new ATOM 0 HB2 ASP A 4 -1.871 -5.924 -20.568 1.00 4.05 H new ATOM 0 HB3 ASP A 4 -0.288 -5.883 -21.319 1.00 4.05 H new ATOM 58 N ASP A 5 0.896 -6.564 -17.311 1.00 11.24 N ATOM 59 CA ASP A 5 1.935 -7.343 -16.647 1.00 75.32 C ATOM 60 C ASP A 5 1.701 -7.389 -15.140 1.00 52.14 C ATOM 61 O ASP A 5 1.982 -8.395 -14.489 1.00 62.31 O ATOM 62 CB ASP A 5 3.314 -6.753 -16.944 1.00 54.53 C ATOM 63 CG ASP A 5 4.239 -7.750 -17.612 1.00 63.31 C ATOM 64 OD1 ASP A 5 4.214 -7.842 -18.858 1.00 20.35 O ATOM 65 OD2 ASP A 5 4.990 -8.439 -16.889 1.00 54.35 O ATOM 0 H ASP A 5 0.196 -6.172 -16.681 1.00 11.24 H new ATOM 0 HA ASP A 5 1.894 -8.361 -17.034 1.00 75.32 H new ATOM 0 HB2 ASP A 5 3.201 -5.880 -17.586 1.00 54.53 H new ATOM 0 HB3 ASP A 5 3.766 -6.409 -16.014 1.00 54.53 H new ATOM 70 N ILE A 6 1.186 -6.293 -14.593 1.00 50.13 N ATOM 71 CA ILE A 6 0.915 -6.208 -13.164 1.00 32.44 C ATOM 72 C ILE A 6 -0.211 -7.155 -12.761 1.00 1.23 C ATOM 73 O ILE A 6 -0.431 -7.406 -11.577 1.00 11.13 O ATOM 74 CB ILE A 6 0.539 -4.775 -12.746 1.00 1.53 C ATOM 75 CG1 ILE A 6 1.558 -3.776 -13.297 1.00 45.42 C ATOM 76 CG2 ILE A 6 0.453 -4.670 -11.230 1.00 42.24 C ATOM 77 CD1 ILE A 6 0.986 -2.841 -14.340 1.00 33.22 C ATOM 0 H ILE A 6 0.948 -5.452 -15.118 1.00 50.13 H new ATOM 0 HA ILE A 6 1.832 -6.498 -12.651 1.00 32.44 H new ATOM 0 HB ILE A 6 -0.439 -4.536 -13.163 1.00 1.53 H new ATOM 0 HG12 ILE A 6 1.958 -3.186 -12.473 1.00 45.42 H new ATOM 0 HG13 ILE A 6 2.394 -4.324 -13.732 1.00 45.42 H new ATOM 0 HG21 ILE A 6 0.186 -3.651 -10.950 1.00 42.24 H new ATOM 0 HG22 ILE A 6 -0.307 -5.358 -10.860 1.00 42.24 H new ATOM 0 HG23 ILE A 6 1.418 -4.926 -10.792 1.00 42.24 H new ATOM 0 HD11 ILE A 6 1.765 -2.161 -14.685 1.00 33.22 H new ATOM 0 HD12 ILE A 6 0.611 -3.422 -15.183 1.00 33.22 H new ATOM 0 HD13 ILE A 6 0.169 -2.266 -13.904 1.00 33.22 H new ATOM 89 N GLY A 7 -0.921 -7.679 -13.755 1.00 65.34 N ATOM 90 CA GLY A 7 -2.014 -8.594 -13.485 1.00 31.04 C ATOM 91 C GLY A 7 -1.634 -10.041 -13.731 1.00 14.34 C ATOM 92 O GLY A 7 -2.106 -10.939 -13.034 1.00 70.24 O ATOM 0 H GLY A 7 -0.758 -7.486 -14.743 1.00 65.34 H new ATOM 0 HA2 GLY A 7 -2.334 -8.477 -12.450 1.00 31.04 H new ATOM 0 HA3 GLY A 7 -2.865 -8.333 -14.114 1.00 31.04 H new ATOM 96 N GLN A 8 -0.781 -10.266 -14.724 1.00 72.15 N ATOM 97 CA GLN A 8 -0.341 -11.615 -15.062 1.00 1.34 C ATOM 98 C GLN A 8 0.812 -12.051 -14.164 1.00 30.33 C ATOM 99 O GLN A 8 0.941 -13.228 -13.830 1.00 71.42 O ATOM 100 CB GLN A 8 0.086 -11.683 -16.529 1.00 13.21 C ATOM 101 CG GLN A 8 -0.684 -12.714 -17.339 1.00 43.30 C ATOM 102 CD GLN A 8 0.142 -13.946 -17.650 1.00 62.30 C ATOM 103 OE1 GLN A 8 0.962 -14.379 -16.839 1.00 73.44 O ATOM 104 NE2 GLN A 8 -0.070 -14.519 -18.829 1.00 65.02 N ATOM 0 H GLN A 8 -0.381 -9.532 -15.309 1.00 72.15 H new ATOM 0 HA GLN A 8 -1.179 -12.294 -14.904 1.00 1.34 H new ATOM 0 HB2 GLN A 8 -0.048 -10.702 -16.984 1.00 13.21 H new ATOM 0 HB3 GLN A 8 1.150 -11.915 -16.579 1.00 13.21 H new ATOM 0 HG2 GLN A 8 -1.577 -13.009 -16.789 1.00 43.30 H new ATOM 0 HG3 GLN A 8 -1.019 -12.261 -18.272 1.00 43.30 H new ATOM 0 HE21 GLN A 8 -0.759 -14.126 -19.470 1.00 65.02 H new ATOM 0 HE22 GLN A 8 0.456 -15.352 -19.093 1.00 65.02 H new ATOM 113 N GLY A 9 1.649 -11.094 -13.776 1.00 1.23 N ATOM 114 CA GLY A 9 2.781 -11.400 -12.920 1.00 51.35 C ATOM 115 C GLY A 9 2.961 -10.382 -11.811 1.00 70.52 C ATOM 116 O GLY A 9 3.503 -9.300 -12.035 1.00 5.10 O ATOM 0 H GLY A 9 1.564 -10.112 -14.039 1.00 1.23 H new ATOM 0 HA2 GLY A 9 2.645 -12.389 -12.483 1.00 51.35 H new ATOM 0 HA3 GLY A 9 3.688 -11.440 -13.523 1.00 51.35 H new ATOM 120 N ILE A 10 2.504 -10.729 -10.613 1.00 32.22 N ATOM 121 CA ILE A 10 2.617 -9.838 -9.465 1.00 50.42 C ATOM 122 C ILE A 10 2.394 -10.592 -8.159 1.00 12.11 C ATOM 123 O ILE A 10 3.031 -10.303 -7.147 1.00 32.53 O ATOM 124 CB ILE A 10 1.609 -8.676 -9.553 1.00 61.30 C ATOM 125 CG1 ILE A 10 1.945 -7.602 -8.517 1.00 15.31 C ATOM 126 CG2 ILE A 10 0.191 -9.189 -9.352 1.00 60.40 C ATOM 127 CD1 ILE A 10 3.158 -6.773 -8.876 1.00 61.45 C ATOM 0 H ILE A 10 2.052 -11.621 -10.412 1.00 32.22 H new ATOM 0 HA ILE A 10 3.629 -9.433 -9.479 1.00 50.42 H new ATOM 0 HB ILE A 10 1.676 -8.230 -10.545 1.00 61.30 H new ATOM 0 HG12 ILE A 10 1.086 -6.942 -8.399 1.00 15.31 H new ATOM 0 HG13 ILE A 10 2.115 -8.080 -7.552 1.00 15.31 H new ATOM 0 HG21 ILE A 10 -0.510 -8.357 -9.417 1.00 60.40 H new ATOM 0 HG22 ILE A 10 -0.044 -9.922 -10.124 1.00 60.40 H new ATOM 0 HG23 ILE A 10 0.109 -9.657 -8.371 1.00 60.40 H new ATOM 0 HD11 ILE A 10 3.336 -6.032 -8.096 1.00 61.45 H new ATOM 0 HD12 ILE A 10 4.029 -7.422 -8.965 1.00 61.45 H new ATOM 0 HD13 ILE A 10 2.984 -6.266 -9.825 1.00 61.45 H new ATOM 139 N GLY A 11 1.485 -11.562 -8.190 1.00 11.04 N ATOM 140 CA GLY A 11 1.195 -12.345 -7.002 1.00 52.54 C ATOM 141 C GLY A 11 0.148 -13.412 -7.253 1.00 10.20 C ATOM 142 O GLY A 11 -0.619 -13.761 -6.356 1.00 14.22 O ATOM 0 H GLY A 11 0.944 -11.820 -9.016 1.00 11.04 H new ATOM 0 HA2 GLY A 11 2.112 -12.816 -6.648 1.00 52.54 H new ATOM 0 HA3 GLY A 11 0.851 -11.682 -6.208 1.00 52.54 H new ATOM 146 N ARG A 12 0.115 -13.930 -8.476 1.00 71.42 N ATOM 147 CA ARG A 12 -0.848 -14.962 -8.843 1.00 2.01 C ATOM 148 C ARG A 12 -0.240 -15.943 -9.841 1.00 43.22 C ATOM 149 O ARG A 12 -0.955 -16.594 -10.602 1.00 54.14 O ATOM 150 CB ARG A 12 -2.106 -14.327 -9.437 1.00 72.04 C ATOM 151 CG ARG A 12 -3.012 -13.684 -8.400 1.00 74.50 C ATOM 152 CD ARG A 12 -4.393 -13.395 -8.969 1.00 22.33 C ATOM 153 NE ARG A 12 -4.946 -12.146 -8.453 1.00 74.03 N ATOM 154 CZ ARG A 12 -5.445 -12.013 -7.229 1.00 45.32 C ATOM 155 NH1 ARG A 12 -5.458 -13.046 -6.399 1.00 62.40 N ATOM 156 NH2 ARG A 12 -5.930 -10.843 -6.833 1.00 33.10 N ATOM 0 H ARG A 12 0.744 -13.652 -9.230 1.00 71.42 H new ATOM 0 HA ARG A 12 -1.118 -15.510 -7.940 1.00 2.01 H new ATOM 0 HB2 ARG A 12 -1.812 -13.573 -10.167 1.00 72.04 H new ATOM 0 HB3 ARG A 12 -2.668 -15.090 -9.975 1.00 72.04 H new ATOM 0 HG2 ARG A 12 -3.104 -14.343 -7.537 1.00 74.50 H new ATOM 0 HG3 ARG A 12 -2.561 -12.756 -8.047 1.00 74.50 H new ATOM 0 HD2 ARG A 12 -4.334 -13.344 -10.056 1.00 22.33 H new ATOM 0 HD3 ARG A 12 -5.065 -14.218 -8.725 1.00 22.33 H new ATOM 0 HE ARG A 12 -4.949 -11.331 -9.066 1.00 74.03 H new ATOM 0 HH11 ARG A 12 -5.084 -13.946 -6.699 1.00 62.40 H new ATOM 0 HH12 ARG A 12 -5.842 -12.941 -5.460 1.00 62.40 H new ATOM 0 HH21 ARG A 12 -5.920 -10.045 -7.469 1.00 33.10 H new ATOM 0 HH22 ARG A 12 -6.313 -10.741 -5.893 1.00 33.10 H new ATOM 170 N VAL A 13 1.086 -16.043 -9.833 1.00 12.34 N ATOM 171 CA VAL A 13 1.790 -16.944 -10.736 1.00 64.04 C ATOM 172 C VAL A 13 1.316 -18.382 -10.559 1.00 11.10 C ATOM 173 O VAL A 13 1.323 -19.170 -11.504 1.00 55.44 O ATOM 174 CB VAL A 13 3.313 -16.886 -10.512 1.00 62.22 C ATOM 175 CG1 VAL A 13 3.685 -17.551 -9.196 1.00 11.05 C ATOM 176 CG2 VAL A 13 4.047 -17.538 -11.674 1.00 64.20 C ATOM 0 H VAL A 13 1.694 -15.510 -9.210 1.00 12.34 H new ATOM 0 HA VAL A 13 1.566 -16.613 -11.750 1.00 64.04 H new ATOM 0 HB VAL A 13 3.616 -15.840 -10.461 1.00 62.22 H new ATOM 0 HG11 VAL A 13 4.765 -17.500 -9.055 1.00 11.05 H new ATOM 0 HG12 VAL A 13 3.187 -17.036 -8.375 1.00 11.05 H new ATOM 0 HG13 VAL A 13 3.370 -18.594 -9.214 1.00 11.05 H new ATOM 0 HG21 VAL A 13 5.122 -17.488 -11.499 1.00 64.20 H new ATOM 0 HG22 VAL A 13 3.741 -18.581 -11.758 1.00 64.20 H new ATOM 0 HG23 VAL A 13 3.805 -17.013 -12.598 1.00 64.20 H new ATOM 186 N ALA A 14 0.904 -18.717 -9.341 1.00 32.22 N ATOM 187 CA ALA A 14 0.423 -20.060 -9.040 1.00 1.15 C ATOM 188 C ALA A 14 -0.875 -20.358 -9.782 1.00 51.30 C ATOM 189 O ALA A 14 -0.960 -21.324 -10.540 1.00 35.54 O ATOM 190 CB ALA A 14 0.226 -20.226 -7.540 1.00 13.30 C ATOM 0 H ALA A 14 0.894 -18.077 -8.547 1.00 32.22 H new ATOM 0 HA ALA A 14 1.175 -20.773 -9.378 1.00 1.15 H new ATOM 0 HB1 ALA A 14 -0.133 -21.233 -7.329 1.00 13.30 H new ATOM 0 HB2 ALA A 14 1.175 -20.065 -7.028 1.00 13.30 H new ATOM 0 HB3 ALA A 14 -0.505 -19.499 -7.186 1.00 13.30 H new ATOM 196 N TYR A 15 -1.883 -19.522 -9.559 1.00 73.05 N ATOM 197 CA TYR A 15 -3.179 -19.698 -10.205 1.00 64.04 C ATOM 198 C TYR A 15 -3.086 -19.407 -11.700 1.00 71.12 C ATOM 199 O TYR A 15 -3.882 -19.912 -12.492 1.00 44.04 O ATOM 200 CB TYR A 15 -4.222 -18.784 -9.560 1.00 70.33 C ATOM 201 CG TYR A 15 -5.042 -19.464 -8.487 1.00 63.30 C ATOM 202 CD1 TYR A 15 -5.955 -20.460 -8.809 1.00 70.40 C ATOM 203 CD2 TYR A 15 -4.902 -19.111 -7.150 1.00 42.04 C ATOM 204 CE1 TYR A 15 -6.706 -21.084 -7.832 1.00 14.33 C ATOM 205 CE2 TYR A 15 -5.648 -19.730 -6.166 1.00 41.12 C ATOM 206 CZ TYR A 15 -6.549 -20.715 -6.512 1.00 32.22 C ATOM 207 OH TYR A 15 -7.295 -21.335 -5.535 1.00 42.41 O ATOM 0 H TYR A 15 -1.828 -18.716 -8.936 1.00 73.05 H new ATOM 0 HA TYR A 15 -3.484 -20.736 -10.073 1.00 64.04 H new ATOM 0 HB2 TYR A 15 -3.718 -17.920 -9.127 1.00 70.33 H new ATOM 0 HB3 TYR A 15 -4.892 -18.408 -10.334 1.00 70.33 H new ATOM 0 HD1 TYR A 15 -6.080 -20.752 -9.841 1.00 70.40 H new ATOM 0 HD2 TYR A 15 -4.198 -18.339 -6.876 1.00 42.04 H new ATOM 0 HE1 TYR A 15 -7.412 -21.856 -8.100 1.00 14.33 H new ATOM 0 HE2 TYR A 15 -5.526 -19.444 -5.132 1.00 41.12 H new ATOM 0 HH TYR A 15 -7.064 -20.960 -4.660 1.00 42.41 H new ATOM 217 N TRP A 16 -2.109 -18.590 -12.077 1.00 72.45 N ATOM 218 CA TRP A 16 -1.911 -18.232 -13.477 1.00 41.23 C ATOM 219 C TRP A 16 -1.192 -19.347 -14.228 1.00 45.12 C ATOM 220 O TRP A 16 -1.710 -19.885 -15.207 1.00 11.43 O ATOM 221 CB TRP A 16 -1.113 -16.931 -13.584 1.00 31.22 C ATOM 222 CG TRP A 16 -1.961 -15.702 -13.457 1.00 73.03 C ATOM 223 CD1 TRP A 16 -1.766 -14.656 -12.601 1.00 40.03 C ATOM 224 CD2 TRP A 16 -3.139 -15.393 -14.210 1.00 15.33 C ATOM 225 NE1 TRP A 16 -2.752 -13.715 -12.776 1.00 41.13 N ATOM 226 CE2 TRP A 16 -3.606 -14.143 -13.758 1.00 12.22 C ATOM 227 CE3 TRP A 16 -3.844 -16.049 -15.222 1.00 53.44 C ATOM 228 CZ2 TRP A 16 -4.745 -13.539 -14.284 1.00 33.41 C ATOM 229 CZ3 TRP A 16 -4.975 -15.449 -15.743 1.00 41.43 C ATOM 230 CH2 TRP A 16 -5.416 -14.204 -15.274 1.00 70.03 C ATOM 0 H TRP A 16 -1.442 -18.163 -11.434 1.00 72.45 H new ATOM 0 HA TRP A 16 -2.891 -18.087 -13.931 1.00 41.23 H new ATOM 0 HB2 TRP A 16 -0.348 -16.918 -12.808 1.00 31.22 H new ATOM 0 HB3 TRP A 16 -0.595 -16.909 -14.543 1.00 31.22 H new ATOM 0 HD1 TRP A 16 -0.956 -14.580 -11.891 1.00 40.03 H new ATOM 0 HE1 TRP A 16 -2.835 -12.840 -12.259 1.00 41.13 H new ATOM 0 HE3 TRP A 16 -3.511 -17.008 -15.591 1.00 53.44 H new ATOM 0 HZ2 TRP A 16 -5.087 -12.580 -13.924 1.00 33.41 H new ATOM 0 HZ3 TRP A 16 -5.528 -15.948 -16.525 1.00 41.43 H new ATOM 0 HH2 TRP A 16 -6.303 -13.761 -15.702 1.00 70.03 H new ATOM 241 N VAL A 17 0.006 -19.690 -13.764 1.00 71.42 N ATOM 242 CA VAL A 17 0.796 -20.743 -14.392 1.00 12.02 C ATOM 243 C VAL A 17 0.076 -22.085 -14.323 1.00 24.34 C ATOM 244 O VAL A 17 0.187 -22.908 -15.230 1.00 72.33 O ATOM 245 CB VAL A 17 2.178 -20.879 -13.727 1.00 65.11 C ATOM 246 CG1 VAL A 17 2.950 -22.042 -14.332 1.00 33.43 C ATOM 247 CG2 VAL A 17 2.963 -19.582 -13.860 1.00 32.44 C ATOM 0 H VAL A 17 0.450 -19.254 -12.956 1.00 71.42 H new ATOM 0 HA VAL A 17 0.930 -20.459 -15.436 1.00 12.02 H new ATOM 0 HB VAL A 17 2.033 -21.083 -12.666 1.00 65.11 H new ATOM 0 HG11 VAL A 17 3.924 -22.122 -13.849 1.00 33.43 H new ATOM 0 HG12 VAL A 17 2.393 -22.967 -14.181 1.00 33.43 H new ATOM 0 HG13 VAL A 17 3.087 -21.871 -15.400 1.00 33.43 H new ATOM 0 HG21 VAL A 17 3.937 -19.696 -13.384 1.00 32.44 H new ATOM 0 HG22 VAL A 17 3.100 -19.346 -14.915 1.00 32.44 H new ATOM 0 HG23 VAL A 17 2.415 -18.774 -13.376 1.00 32.44 H new ATOM 257 N GLY A 18 -0.662 -22.300 -13.238 1.00 12.42 N ATOM 258 CA GLY A 18 -1.390 -23.544 -13.070 1.00 1.01 C ATOM 259 C GLY A 18 -2.498 -23.710 -14.090 1.00 53.34 C ATOM 260 O GLY A 18 -2.829 -24.829 -14.483 1.00 15.22 O ATOM 0 H GLY A 18 -0.769 -21.635 -12.472 1.00 12.42 H new ATOM 0 HA2 GLY A 18 -0.697 -24.381 -13.152 1.00 1.01 H new ATOM 0 HA3 GLY A 18 -1.815 -23.580 -12.067 1.00 1.01 H new ATOM 264 N LYS A 19 -3.076 -22.593 -14.521 1.00 65.23 N ATOM 265 CA LYS A 19 -4.154 -22.618 -15.502 1.00 60.23 C ATOM 266 C LYS A 19 -3.609 -22.871 -16.904 1.00 45.22 C ATOM 267 O LYS A 19 -4.271 -23.490 -17.736 1.00 32.12 O ATOM 268 CB LYS A 19 -4.927 -21.298 -15.475 1.00 1.44 C ATOM 269 CG LYS A 19 -6.388 -21.456 -15.091 1.00 20.01 C ATOM 270 CD LYS A 19 -7.280 -21.550 -16.318 1.00 24.23 C ATOM 271 CE LYS A 19 -8.040 -20.255 -16.555 1.00 14.55 C ATOM 272 NZ LYS A 19 -9.366 -20.258 -15.876 1.00 1.42 N ATOM 0 H LYS A 19 -2.815 -21.659 -14.206 1.00 65.23 H new ATOM 0 HA LYS A 19 -4.829 -23.433 -15.241 1.00 60.23 H new ATOM 0 HB2 LYS A 19 -4.446 -20.620 -14.770 1.00 1.44 H new ATOM 0 HB3 LYS A 19 -4.867 -20.831 -16.458 1.00 1.44 H new ATOM 0 HG2 LYS A 19 -6.510 -22.352 -14.482 1.00 20.01 H new ATOM 0 HG3 LYS A 19 -6.698 -20.609 -14.479 1.00 20.01 H new ATOM 0 HD2 LYS A 19 -6.673 -21.782 -17.193 1.00 24.23 H new ATOM 0 HD3 LYS A 19 -7.987 -22.370 -16.193 1.00 24.23 H new ATOM 0 HE2 LYS A 19 -7.448 -19.415 -16.192 1.00 14.55 H new ATOM 0 HE3 LYS A 19 -8.181 -20.107 -17.626 1.00 14.55 H new ATOM 0 HZ1 LYS A 19 -9.853 -19.358 -16.062 1.00 1.42 H new ATOM 0 HZ2 LYS A 19 -9.941 -21.044 -16.240 1.00 1.42 H new ATOM 0 HZ3 LYS A 19 -9.231 -20.374 -14.851 1.00 1.42 H new ATOM 286 N ALA A 20 -2.396 -22.389 -17.158 1.00 55.54 N ATOM 287 CA ALA A 20 -1.761 -22.566 -18.458 1.00 51.53 C ATOM 288 C ALA A 20 -1.319 -24.011 -18.661 1.00 54.12 C ATOM 289 O ALA A 20 -1.758 -24.679 -19.599 1.00 23.14 O ATOM 290 CB ALA A 20 -0.574 -21.624 -18.598 1.00 61.20 C ATOM 0 H ALA A 20 -1.834 -21.873 -16.481 1.00 55.54 H new ATOM 0 HA ALA A 20 -2.494 -22.326 -19.228 1.00 51.53 H new ATOM 0 HB1 ALA A 20 -0.109 -21.767 -19.574 1.00 61.20 H new ATOM 0 HB2 ALA A 20 -0.915 -20.593 -18.506 1.00 61.20 H new ATOM 0 HB3 ALA A 20 0.154 -21.837 -17.815 1.00 61.20 H new ATOM 296 N LEU A 21 -0.449 -24.488 -17.778 1.00 72.02 N ATOM 297 CA LEU A 21 0.053 -25.855 -17.861 1.00 32.33 C ATOM 298 C LEU A 21 -1.097 -26.858 -17.873 1.00 42.30 C ATOM 299 O LEU A 21 -0.965 -27.963 -18.397 1.00 4.11 O ATOM 300 CB LEU A 21 0.987 -26.148 -16.686 1.00 24.13 C ATOM 301 CG LEU A 21 0.310 -26.509 -15.363 1.00 41.40 C ATOM 302 CD1 LEU A 21 0.108 -28.012 -15.259 1.00 72.33 C ATOM 303 CD2 LEU A 21 1.129 -25.996 -14.187 1.00 63.43 C ATOM 0 H LEU A 21 -0.077 -23.949 -16.996 1.00 72.02 H new ATOM 0 HA LEU A 21 0.609 -25.956 -18.793 1.00 32.33 H new ATOM 0 HB2 LEU A 21 1.647 -26.968 -16.969 1.00 24.13 H new ATOM 0 HB3 LEU A 21 1.617 -25.274 -16.522 1.00 24.13 H new ATOM 0 HG LEU A 21 -0.668 -26.029 -15.335 1.00 41.40 H new ATOM 0 HD11 LEU A 21 -0.375 -28.249 -14.311 1.00 72.33 H new ATOM 0 HD12 LEU A 21 -0.521 -28.352 -16.082 1.00 72.33 H new ATOM 0 HD13 LEU A 21 1.075 -28.513 -15.309 1.00 72.33 H new ATOM 0 HD21 LEU A 21 0.632 -26.262 -13.254 1.00 63.43 H new ATOM 0 HD22 LEU A 21 2.121 -26.446 -14.211 1.00 63.43 H new ATOM 0 HD23 LEU A 21 1.221 -24.912 -14.253 1.00 63.43 H new ATOM 315 N GLY A 22 -2.226 -26.462 -17.293 1.00 74.45 N ATOM 316 CA GLY A 22 -3.384 -27.337 -17.251 1.00 3.14 C ATOM 317 C GLY A 22 -4.198 -27.284 -18.528 1.00 61.11 C ATOM 318 O GLY A 22 -4.822 -28.271 -18.915 1.00 52.12 O ATOM 0 H GLY A 22 -2.360 -25.552 -16.852 1.00 74.45 H new ATOM 0 HA2 GLY A 22 -3.055 -28.361 -17.076 1.00 3.14 H new ATOM 0 HA3 GLY A 22 -4.017 -27.057 -16.409 1.00 3.14 H new ATOM 322 N ASN A 23 -4.193 -26.128 -19.184 1.00 21.02 N ATOM 323 CA ASN A 23 -4.939 -25.950 -20.424 1.00 41.33 C ATOM 324 C ASN A 23 -4.279 -26.711 -21.570 1.00 41.31 C ATOM 325 O ASN A 23 -3.360 -27.503 -21.356 1.00 74.22 O ATOM 326 CB ASN A 23 -5.039 -24.464 -20.775 1.00 5.33 C ATOM 327 CG ASN A 23 -6.473 -24.008 -20.960 1.00 32.24 C ATOM 328 OD1 ASN A 23 -7.094 -24.278 -21.988 1.00 0.50 O ATOM 329 ND2 ASN A 23 -7.007 -23.314 -19.961 1.00 44.22 N ATOM 0 H ASN A 23 -3.681 -25.301 -18.877 1.00 21.02 H new ATOM 0 HA ASN A 23 -5.942 -26.350 -20.276 1.00 41.33 H new ATOM 0 HB2 ASN A 23 -4.573 -23.875 -19.985 1.00 5.33 H new ATOM 0 HB3 ASN A 23 -4.479 -24.271 -21.690 1.00 5.33 H new ATOM 0 HD21 ASN A 23 -7.969 -22.982 -20.028 1.00 44.22 H new ATOM 0 HD22 ASN A 23 -6.455 -23.113 -19.127 1.00 44.22 H new ATOM 336 N LEU A 24 -4.752 -26.464 -22.787 1.00 34.54 N ATOM 337 CA LEU A 24 -4.208 -27.126 -23.968 1.00 13.43 C ATOM 338 C LEU A 24 -4.684 -26.439 -25.244 1.00 11.11 C ATOM 339 O LEU A 24 -5.450 -27.011 -26.020 1.00 45.30 O ATOM 340 CB LEU A 24 -4.617 -28.600 -23.985 1.00 52.52 C ATOM 341 CG LEU A 24 -4.064 -29.436 -25.140 1.00 0.14 C ATOM 342 CD1 LEU A 24 -2.712 -30.026 -24.771 1.00 22.22 C ATOM 343 CD2 LEU A 24 -5.044 -30.537 -25.518 1.00 24.34 C ATOM 0 H LEU A 24 -5.511 -25.811 -22.982 1.00 34.54 H new ATOM 0 HA LEU A 24 -3.121 -27.058 -23.924 1.00 13.43 H new ATOM 0 HB2 LEU A 24 -4.298 -29.056 -23.048 1.00 52.52 H new ATOM 0 HB3 LEU A 24 -5.705 -28.654 -24.012 1.00 52.52 H new ATOM 0 HG LEU A 24 -3.930 -28.785 -26.004 1.00 0.14 H new ATOM 0 HD11 LEU A 24 -2.334 -30.618 -25.604 1.00 22.22 H new ATOM 0 HD12 LEU A 24 -2.012 -29.221 -24.550 1.00 22.22 H new ATOM 0 HD13 LEU A 24 -2.820 -30.663 -23.893 1.00 22.22 H new ATOM 0 HD21 LEU A 24 -4.634 -31.122 -26.341 1.00 24.34 H new ATOM 0 HD22 LEU A 24 -5.210 -31.187 -24.659 1.00 24.34 H new ATOM 0 HD23 LEU A 24 -5.991 -30.092 -25.825 1.00 24.34 H new ATOM 355 N SER A 25 -4.224 -25.210 -25.455 1.00 41.04 N ATOM 356 CA SER A 25 -4.604 -24.444 -26.637 1.00 24.31 C ATOM 357 C SER A 25 -3.858 -23.114 -26.685 1.00 14.13 C ATOM 358 O SER A 25 -3.481 -22.639 -27.756 1.00 60.42 O ATOM 359 CB SER A 25 -6.113 -24.197 -26.647 1.00 13.24 C ATOM 360 OG SER A 25 -6.707 -24.710 -27.827 1.00 23.45 O ATOM 0 H SER A 25 -3.588 -24.723 -24.823 1.00 41.04 H new ATOM 0 HA SER A 25 -4.333 -25.024 -27.519 1.00 24.31 H new ATOM 0 HB2 SER A 25 -6.567 -24.666 -25.774 1.00 13.24 H new ATOM 0 HB3 SER A 25 -6.310 -23.128 -26.573 1.00 13.24 H new ATOM 0 HG SER A 25 -7.672 -24.541 -27.808 1.00 23.45 H new ATOM 366 N ASP A 26 -3.650 -22.517 -25.516 1.00 73.41 N ATOM 367 CA ASP A 26 -2.949 -21.242 -25.423 1.00 14.03 C ATOM 368 C ASP A 26 -1.556 -21.341 -26.036 1.00 73.33 C ATOM 369 O ASP A 26 -1.092 -20.415 -26.702 1.00 30.43 O ATOM 370 CB ASP A 26 -2.847 -20.798 -23.963 1.00 2.22 C ATOM 371 CG ASP A 26 -4.160 -20.942 -23.220 1.00 75.00 C ATOM 372 OD1 ASP A 26 -5.044 -20.080 -23.406 1.00 13.11 O ATOM 373 OD2 ASP A 26 -4.305 -21.917 -22.452 1.00 45.41 O ATOM 0 H ASP A 26 -3.957 -22.896 -24.620 1.00 73.41 H new ATOM 0 HA ASP A 26 -3.520 -20.500 -25.982 1.00 14.03 H new ATOM 0 HB2 ASP A 26 -2.082 -21.389 -23.460 1.00 2.22 H new ATOM 0 HB3 ASP A 26 -2.524 -19.758 -23.925 1.00 2.22 H new ATOM 378 N VAL A 27 -0.893 -22.470 -25.807 1.00 73.51 N ATOM 379 CA VAL A 27 0.447 -22.691 -26.337 1.00 71.21 C ATOM 380 C VAL A 27 0.427 -22.793 -27.858 1.00 75.20 C ATOM 381 O VAL A 27 1.378 -22.397 -28.530 1.00 1.05 O ATOM 382 CB VAL A 27 1.076 -23.971 -25.756 1.00 65.21 C ATOM 383 CG1 VAL A 27 2.538 -24.079 -26.162 1.00 63.32 C ATOM 384 CG2 VAL A 27 0.932 -23.995 -24.242 1.00 21.51 C ATOM 0 H VAL A 27 -1.262 -23.246 -25.258 1.00 73.51 H new ATOM 0 HA VAL A 27 1.050 -21.832 -26.041 1.00 71.21 H new ATOM 0 HB VAL A 27 0.546 -24.832 -26.162 1.00 65.21 H new ATOM 0 HG11 VAL A 27 2.966 -24.989 -25.742 1.00 63.32 H new ATOM 0 HG12 VAL A 27 2.612 -24.111 -27.249 1.00 63.32 H new ATOM 0 HG13 VAL A 27 3.085 -23.214 -25.786 1.00 63.32 H new ATOM 0 HG21 VAL A 27 1.382 -24.906 -23.848 1.00 21.51 H new ATOM 0 HG22 VAL A 27 1.436 -23.128 -23.815 1.00 21.51 H new ATOM 0 HG23 VAL A 27 -0.125 -23.968 -23.977 1.00 21.51 H new ATOM 394 N ASN A 28 -0.666 -23.327 -28.395 1.00 43.02 N ATOM 395 CA ASN A 28 -0.811 -23.481 -29.838 1.00 64.42 C ATOM 396 C ASN A 28 -0.692 -22.134 -30.544 1.00 71.11 C ATOM 397 O ASN A 28 0.035 -22.000 -31.528 1.00 20.31 O ATOM 398 CB ASN A 28 -2.157 -24.127 -30.170 1.00 55.02 C ATOM 399 CG ASN A 28 -2.001 -25.465 -30.867 1.00 12.03 C ATOM 400 OD1 ASN A 28 -2.679 -26.436 -30.530 1.00 13.32 O ATOM 401 ND2 ASN A 28 -1.104 -25.522 -31.844 1.00 3.12 N ATOM 0 H ASN A 28 -1.463 -23.660 -27.853 1.00 43.02 H new ATOM 0 HA ASN A 28 -0.008 -24.128 -30.192 1.00 64.42 H new ATOM 0 HB2 ASN A 28 -2.728 -24.264 -29.251 1.00 55.02 H new ATOM 0 HB3 ASN A 28 -2.733 -23.454 -30.806 1.00 55.02 H new ATOM 0 HD21 ASN A 28 -0.955 -26.396 -32.349 1.00 3.12 H new ATOM 0 HD22 ASN A 28 -0.564 -24.692 -32.090 1.00 3.12 H new ATOM 408 N GLN A 29 -1.411 -21.140 -30.034 1.00 11.52 N ATOM 409 CA GLN A 29 -1.386 -19.803 -30.616 1.00 13.24 C ATOM 410 C GLN A 29 -0.029 -19.141 -30.402 1.00 62.31 C ATOM 411 O GLN A 29 0.538 -18.553 -31.323 1.00 34.13 O ATOM 412 CB GLN A 29 -2.490 -18.937 -30.005 1.00 72.44 C ATOM 413 CG GLN A 29 -3.789 -18.963 -30.794 1.00 74.11 C ATOM 414 CD GLN A 29 -4.330 -20.367 -30.983 1.00 10.14 C ATOM 415 OE1 GLN A 29 -4.307 -21.159 -29.917 1.00 60.02 O flip ATOM 416 NE2 GLN A 29 -4.764 -20.736 -32.074 1.00 4.42 N flip ATOM 0 H GLN A 29 -2.018 -21.235 -29.220 1.00 11.52 H new ATOM 0 HA GLN A 29 -1.559 -19.898 -31.688 1.00 13.24 H new ATOM 0 HB2 GLN A 29 -2.685 -19.276 -28.988 1.00 72.44 H new ATOM 0 HB3 GLN A 29 -2.137 -17.908 -29.936 1.00 72.44 H new ATOM 0 HG2 GLN A 29 -4.534 -18.357 -30.279 1.00 74.11 H new ATOM 0 HG3 GLN A 29 -3.626 -18.506 -31.770 1.00 74.11 H new ATOM 0 HE21 GLN A 29 -4.763 -20.094 -32.867 1.00 4.42 H new ATOM 0 HE22 GLN A 29 -5.125 -21.684 -32.185 1.00 4.42 H new ATOM 425 N ALA A 30 0.487 -19.242 -29.182 1.00 4.35 N ATOM 426 CA ALA A 30 1.779 -18.655 -28.848 1.00 1.43 C ATOM 427 C ALA A 30 2.902 -19.306 -29.649 1.00 15.32 C ATOM 428 O ALA A 30 3.955 -18.705 -29.860 1.00 61.32 O ATOM 429 CB ALA A 30 2.048 -18.785 -27.356 1.00 24.01 C ATOM 0 H ALA A 30 0.030 -19.725 -28.408 1.00 4.35 H new ATOM 0 HA ALA A 30 1.748 -17.597 -29.110 1.00 1.43 H new ATOM 0 HB1 ALA A 30 3.016 -18.343 -27.121 1.00 24.01 H new ATOM 0 HB2 ALA A 30 1.267 -18.267 -26.799 1.00 24.01 H new ATOM 0 HB3 ALA A 30 2.054 -19.839 -27.078 1.00 24.01 H new ATOM 435 N SER A 31 2.669 -20.537 -30.091 1.00 70.34 N ATOM 436 CA SER A 31 3.663 -21.272 -30.866 1.00 12.35 C ATOM 437 C SER A 31 3.811 -20.677 -32.263 1.00 31.12 C ATOM 438 O SER A 31 4.884 -20.735 -32.863 1.00 41.23 O ATOM 439 CB SER A 31 3.273 -22.748 -30.966 1.00 2.33 C ATOM 440 OG SER A 31 3.783 -23.330 -32.152 1.00 63.45 O ATOM 0 H SER A 31 1.801 -21.047 -29.926 1.00 70.34 H new ATOM 0 HA SER A 31 4.621 -21.191 -30.352 1.00 12.35 H new ATOM 0 HB2 SER A 31 3.654 -23.288 -30.099 1.00 2.33 H new ATOM 0 HB3 SER A 31 2.187 -22.843 -30.948 1.00 2.33 H new ATOM 0 HG SER A 31 3.522 -24.274 -32.192 1.00 63.45 H new ATOM 446 N ARG A 32 2.725 -20.106 -32.774 1.00 62.00 N ATOM 447 CA ARG A 32 2.733 -19.502 -34.101 1.00 13.43 C ATOM 448 C ARG A 32 3.386 -18.123 -34.067 1.00 24.34 C ATOM 449 O ARG A 32 4.121 -17.751 -34.982 1.00 72.13 O ATOM 450 CB ARG A 32 1.306 -19.388 -34.641 1.00 11.13 C ATOM 451 CG ARG A 32 1.201 -18.570 -35.917 1.00 42.24 C ATOM 452 CD ARG A 32 0.788 -17.135 -35.627 1.00 74.45 C ATOM 453 NE ARG A 32 -0.513 -17.064 -34.967 1.00 52.44 N ATOM 454 CZ ARG A 32 -1.039 -15.937 -34.501 1.00 14.40 C ATOM 455 NH1 ARG A 32 -0.379 -14.793 -34.622 1.00 75.12 N ATOM 456 NH2 ARG A 32 -2.228 -15.952 -33.912 1.00 75.03 N ATOM 0 H ARG A 32 1.829 -20.049 -32.290 1.00 62.00 H new ATOM 0 HA ARG A 32 3.315 -20.145 -34.762 1.00 13.43 H new ATOM 0 HB2 ARG A 32 0.916 -20.389 -34.828 1.00 11.13 H new ATOM 0 HB3 ARG A 32 0.673 -18.937 -33.877 1.00 11.13 H new ATOM 0 HG2 ARG A 32 2.160 -18.576 -36.434 1.00 42.24 H new ATOM 0 HG3 ARG A 32 0.475 -19.030 -36.587 1.00 42.24 H new ATOM 0 HD2 ARG A 32 1.541 -16.661 -34.997 1.00 74.45 H new ATOM 0 HD3 ARG A 32 0.753 -16.572 -36.560 1.00 74.45 H new ATOM 0 HE ARG A 32 -1.046 -17.927 -34.858 1.00 52.44 H new ATOM 0 HH11 ARG A 32 0.535 -14.777 -35.074 1.00 75.12 H new ATOM 0 HH12 ARG A 32 -0.786 -13.929 -34.263 1.00 75.12 H new ATOM 0 HH21 ARG A 32 -2.739 -16.830 -33.817 1.00 75.03 H new ATOM 0 HH22 ARG A 32 -2.631 -15.086 -33.554 1.00 75.03 H new ATOM 470 N ILE A 33 3.114 -17.371 -33.006 1.00 31.12 N ATOM 471 CA ILE A 33 3.676 -16.035 -32.853 1.00 11.13 C ATOM 472 C ILE A 33 5.178 -16.096 -32.598 1.00 62.23 C ATOM 473 O ILE A 33 5.909 -15.155 -32.904 1.00 54.14 O ATOM 474 CB ILE A 33 3.002 -15.270 -31.699 1.00 10.45 C ATOM 475 CG1 ILE A 33 1.488 -15.211 -31.912 1.00 30.22 C ATOM 476 CG2 ILE A 33 3.581 -13.867 -31.584 1.00 34.22 C ATOM 477 CD1 ILE A 33 0.730 -14.671 -30.719 1.00 42.34 C ATOM 0 H ILE A 33 2.508 -17.664 -32.240 1.00 31.12 H new ATOM 0 HA ILE A 33 3.490 -15.506 -33.787 1.00 11.13 H new ATOM 0 HB ILE A 33 3.198 -15.801 -30.768 1.00 10.45 H new ATOM 0 HG12 ILE A 33 1.275 -14.587 -32.780 1.00 30.22 H new ATOM 0 HG13 ILE A 33 1.122 -16.212 -32.142 1.00 30.22 H new ATOM 0 HG21 ILE A 33 3.095 -13.339 -30.764 1.00 34.22 H new ATOM 0 HG22 ILE A 33 4.652 -13.930 -31.391 1.00 34.22 H new ATOM 0 HG23 ILE A 33 3.412 -13.326 -32.515 1.00 34.22 H new ATOM 0 HD11 ILE A 33 -0.337 -14.658 -30.941 1.00 42.34 H new ATOM 0 HD12 ILE A 33 0.912 -15.308 -29.853 1.00 42.34 H new ATOM 0 HD13 ILE A 33 1.068 -13.658 -30.502 1.00 42.34 H new ATOM 489 N ASN A 34 5.633 -17.212 -32.038 1.00 32.25 N ATOM 490 CA ASN A 34 7.049 -17.398 -31.743 1.00 0.50 C ATOM 491 C ASN A 34 7.854 -17.570 -33.028 1.00 32.34 C ATOM 492 O ASN A 34 8.808 -16.834 -33.278 1.00 1.00 O ATOM 493 CB ASN A 34 7.248 -18.614 -30.836 1.00 12.40 C ATOM 494 CG ASN A 34 7.842 -18.241 -29.492 1.00 24.15 C ATOM 495 OD1 ASN A 34 8.955 -18.650 -29.157 1.00 54.15 O ATOM 496 ND2 ASN A 34 7.102 -17.461 -28.713 1.00 35.43 N ATOM 0 H ASN A 34 5.041 -18.002 -31.779 1.00 32.25 H new ATOM 0 HA ASN A 34 7.407 -16.507 -31.227 1.00 0.50 H new ATOM 0 HB2 ASN A 34 6.290 -19.110 -30.682 1.00 12.40 H new ATOM 0 HB3 ASN A 34 7.901 -19.331 -31.333 1.00 12.40 H new ATOM 0 HD21 ASN A 34 7.450 -17.177 -27.797 1.00 35.43 H new ATOM 0 HD22 ASN A 34 6.186 -17.145 -29.030 1.00 35.43 H new ATOM 503 N ARG A 35 7.461 -18.548 -33.838 1.00 44.42 N ATOM 504 CA ARG A 35 8.146 -18.818 -35.097 1.00 1.43 C ATOM 505 C ARG A 35 8.113 -17.594 -36.007 1.00 52.33 C ATOM 506 O ARG A 35 8.984 -17.416 -36.859 1.00 0.31 O ATOM 507 CB ARG A 35 7.504 -20.012 -35.805 1.00 52.54 C ATOM 508 CG ARG A 35 6.017 -19.836 -36.068 1.00 20.32 C ATOM 509 CD ARG A 35 5.447 -21.009 -36.850 1.00 22.53 C ATOM 510 NE ARG A 35 5.811 -20.953 -38.263 1.00 72.51 N ATOM 511 CZ ARG A 35 5.682 -21.980 -39.096 1.00 63.12 C ATOM 512 NH1 ARG A 35 5.201 -23.136 -38.660 1.00 2.01 N ATOM 513 NH2 ARG A 35 6.035 -21.851 -40.369 1.00 30.51 N ATOM 0 H ARG A 35 6.673 -19.166 -33.645 1.00 44.42 H new ATOM 0 HA ARG A 35 9.186 -19.054 -34.873 1.00 1.43 H new ATOM 0 HB2 ARG A 35 8.015 -20.179 -36.753 1.00 52.54 H new ATOM 0 HB3 ARG A 35 7.654 -20.906 -35.200 1.00 52.54 H new ATOM 0 HG2 ARG A 35 5.488 -19.738 -35.120 1.00 20.32 H new ATOM 0 HG3 ARG A 35 5.851 -18.913 -36.623 1.00 20.32 H new ATOM 0 HD2 ARG A 35 5.809 -21.942 -36.419 1.00 22.53 H new ATOM 0 HD3 ARG A 35 4.361 -21.014 -36.755 1.00 22.53 H new ATOM 0 HE ARG A 35 6.185 -20.078 -38.630 1.00 72.51 H new ATOM 0 HH11 ARG A 35 4.929 -23.239 -37.682 1.00 2.01 H new ATOM 0 HH12 ARG A 35 5.103 -23.922 -39.302 1.00 2.01 H new ATOM 0 HH21 ARG A 35 6.405 -20.963 -40.708 1.00 30.51 H new ATOM 0 HH22 ARG A 35 5.936 -22.640 -41.008 1.00 30.51 H new ATOM 527 N LYS A 36 7.101 -16.753 -35.822 1.00 40.53 N ATOM 528 CA LYS A 36 6.953 -15.545 -36.625 1.00 40.45 C ATOM 529 C LYS A 36 8.041 -14.530 -36.289 1.00 24.44 C ATOM 530 O LYS A 36 8.486 -13.772 -37.150 1.00 53.53 O ATOM 531 CB LYS A 36 5.573 -14.922 -36.399 1.00 24.44 C ATOM 532 CG LYS A 36 4.705 -14.896 -37.645 1.00 24.53 C ATOM 533 CD LYS A 36 4.703 -13.523 -38.294 1.00 12.30 C ATOM 534 CE LYS A 36 3.769 -13.475 -39.494 1.00 24.10 C ATOM 535 NZ LYS A 36 4.011 -12.271 -40.337 1.00 33.51 N ATOM 0 H LYS A 36 6.371 -16.886 -35.122 1.00 40.53 H new ATOM 0 HA LYS A 36 7.052 -15.824 -37.674 1.00 40.45 H new ATOM 0 HB2 LYS A 36 5.056 -15.479 -35.618 1.00 24.44 H new ATOM 0 HB3 LYS A 36 5.699 -13.903 -36.033 1.00 24.44 H new ATOM 0 HG2 LYS A 36 5.068 -15.636 -38.358 1.00 24.53 H new ATOM 0 HG3 LYS A 36 3.685 -15.178 -37.385 1.00 24.53 H new ATOM 0 HD2 LYS A 36 4.397 -12.774 -37.563 1.00 12.30 H new ATOM 0 HD3 LYS A 36 5.715 -13.267 -38.608 1.00 12.30 H new ATOM 0 HE2 LYS A 36 3.905 -14.373 -40.096 1.00 24.10 H new ATOM 0 HE3 LYS A 36 2.735 -13.475 -39.150 1.00 24.10 H new ATOM 0 HZ1 LYS A 36 3.355 -12.275 -41.144 1.00 33.51 H new ATOM 0 HZ2 LYS A 36 3.857 -11.413 -39.770 1.00 33.51 H new ATOM 0 HZ3 LYS A 36 4.990 -12.283 -40.687 1.00 33.51 H new ATOM 549 N LYS A 37 8.468 -14.523 -35.030 1.00 62.43 N ATOM 550 CA LYS A 37 9.507 -13.605 -34.579 1.00 53.22 C ATOM 551 C LYS A 37 10.882 -14.062 -35.055 1.00 31.42 C ATOM 552 O LYS A 37 11.626 -13.295 -35.665 1.00 63.14 O ATOM 553 CB LYS A 37 9.493 -13.497 -33.053 1.00 21.03 C ATOM 554 CG LYS A 37 9.938 -12.140 -32.535 1.00 22.32 C ATOM 555 CD LYS A 37 10.433 -12.226 -31.101 1.00 4.12 C ATOM 556 CE LYS A 37 10.444 -10.860 -30.432 1.00 54.32 C ATOM 557 NZ LYS A 37 11.136 -10.892 -29.114 1.00 71.42 N ATOM 0 H LYS A 37 8.110 -15.143 -34.304 1.00 62.43 H new ATOM 0 HA LYS A 37 9.302 -12.624 -35.008 1.00 53.22 H new ATOM 0 HB2 LYS A 37 8.485 -13.702 -32.692 1.00 21.03 H new ATOM 0 HB3 LYS A 37 10.143 -14.266 -32.637 1.00 21.03 H new ATOM 0 HG2 LYS A 37 10.731 -11.749 -33.172 1.00 22.32 H new ATOM 0 HG3 LYS A 37 9.107 -11.437 -32.593 1.00 22.32 H new ATOM 0 HD2 LYS A 37 9.795 -12.904 -30.535 1.00 4.12 H new ATOM 0 HD3 LYS A 37 11.438 -12.647 -31.087 1.00 4.12 H new ATOM 0 HE2 LYS A 37 10.939 -10.140 -31.084 1.00 54.32 H new ATOM 0 HE3 LYS A 37 9.419 -10.514 -30.296 1.00 54.32 H new ATOM 0 HZ1 LYS A 37 11.122 -9.942 -28.691 1.00 71.42 H new ATOM 0 HZ2 LYS A 37 10.649 -11.559 -28.482 1.00 71.42 H new ATOM 0 HZ3 LYS A 37 12.121 -11.197 -29.247 1.00 71.42 H new ATOM 571 N LYS A 38 11.213 -15.318 -34.773 1.00 11.14 N ATOM 572 CA LYS A 38 12.497 -15.880 -35.174 1.00 3.45 C ATOM 573 C LYS A 38 12.485 -16.267 -36.649 1.00 1.21 C ATOM 574 O LYS A 38 13.483 -16.754 -37.182 1.00 11.15 O ATOM 575 CB LYS A 38 12.832 -17.103 -34.317 1.00 51.11 C ATOM 576 CG LYS A 38 13.187 -16.761 -32.881 1.00 4.15 C ATOM 577 CD LYS A 38 13.220 -18.001 -32.004 1.00 30.34 C ATOM 578 CE LYS A 38 14.409 -17.983 -31.055 1.00 41.54 C ATOM 579 NZ LYS A 38 14.060 -17.378 -29.740 1.00 43.52 N ATOM 0 H LYS A 38 10.609 -15.966 -34.268 1.00 11.14 H new ATOM 0 HA LYS A 38 13.262 -15.118 -35.023 1.00 3.45 H new ATOM 0 HB2 LYS A 38 11.980 -17.782 -34.320 1.00 51.11 H new ATOM 0 HB3 LYS A 38 13.667 -17.637 -34.771 1.00 51.11 H new ATOM 0 HG2 LYS A 38 14.159 -16.269 -32.853 1.00 4.15 H new ATOM 0 HG3 LYS A 38 12.459 -16.053 -32.484 1.00 4.15 H new ATOM 0 HD2 LYS A 38 12.296 -18.066 -31.430 1.00 30.34 H new ATOM 0 HD3 LYS A 38 13.268 -18.891 -32.632 1.00 30.34 H new ATOM 0 HE2 LYS A 38 14.767 -19.001 -30.903 1.00 41.54 H new ATOM 0 HE3 LYS A 38 15.226 -17.422 -31.508 1.00 41.54 H new ATOM 0 HZ1 LYS A 38 14.896 -17.384 -29.122 1.00 43.52 H new ATOM 0 HZ2 LYS A 38 13.742 -16.398 -29.882 1.00 43.52 H new ATOM 0 HZ3 LYS A 38 13.297 -17.928 -29.296 1.00 43.52 H new ATOM 593 N HIS A 39 11.350 -16.046 -37.305 1.00 1.03 N ATOM 594 CA HIS A 39 11.209 -16.370 -38.720 1.00 23.12 C ATOM 595 C HIS A 39 11.575 -17.828 -38.982 1.00 52.12 C ATOM 596 O HIS A 39 12.632 -18.122 -39.542 1.00 13.41 O ATOM 597 CB HIS A 39 12.091 -15.451 -39.565 1.00 42.14 C ATOM 598 CG HIS A 39 11.802 -15.527 -41.033 1.00 31.10 C ATOM 599 ND1 HIS A 39 12.475 -16.372 -41.890 1.00 32.53 N ATOM 600 CD2 HIS A 39 10.905 -14.858 -41.794 1.00 73.34 C ATOM 601 CE1 HIS A 39 12.005 -16.219 -43.115 1.00 22.01 C ATOM 602 NE2 HIS A 39 11.051 -15.306 -43.084 1.00 61.22 N ATOM 0 H HIS A 39 10.515 -15.644 -36.879 1.00 1.03 H new ATOM 0 HA HIS A 39 10.167 -16.219 -39.000 1.00 23.12 H new ATOM 0 HB2 HIS A 39 11.957 -14.423 -39.229 1.00 42.14 H new ATOM 0 HB3 HIS A 39 13.137 -15.708 -39.395 1.00 42.14 H new ATOM 0 HD2 HIS A 39 10.205 -14.111 -41.451 1.00 73.34 H new ATOM 0 HE1 HIS A 39 12.343 -16.750 -43.993 1.00 22.01 H new ATOM 0 HE2 HIS A 39 10.511 -14.986 -43.888 1.00 61.22 H new TER 610 HIS A 39