USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 220 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 26 ASN : amide:sc= -3! C(o=-3.5!,f=-10!) USER MOD Set 1.2: A 29 THR OG1 : rot -85:sc= -0.46 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.0051) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -71:sc= 0.898 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.139 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.192 K(o=-0.19,f=-2.4!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.285 USER MOD Single : A 36 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0626) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 2.648 0.731 -2.006 1.00 64.21 N ATOM 2 CA GLY A 10 2.163 -0.338 -1.153 1.00 61.53 C ATOM 3 C GLY A 10 2.824 -1.668 -1.458 1.00 72.20 C ATOM 4 O GLY A 10 4.044 -1.799 -1.364 1.00 42.42 O ATOM 0 HA2 GLY A 10 2.343 -0.077 -0.110 1.00 61.53 H new ATOM 0 HA3 GLY A 10 1.084 -0.435 -1.275 1.00 61.53 H new ATOM 8 N SER A 11 2.016 -2.659 -1.822 1.00 50.14 N ATOM 9 CA SER A 11 2.529 -3.987 -2.136 1.00 70.35 C ATOM 10 C SER A 11 1.808 -4.576 -3.345 1.00 71.41 C ATOM 11 O SER A 11 1.738 -5.795 -3.506 1.00 55.33 O ATOM 12 CB SER A 11 2.371 -4.916 -0.931 1.00 72.33 C ATOM 13 OG SER A 11 2.340 -4.180 0.279 1.00 30.33 O ATOM 0 H SER A 11 1.004 -2.567 -1.907 1.00 50.14 H new ATOM 0 HA SER A 11 3.588 -3.893 -2.377 1.00 70.35 H new ATOM 0 HB2 SER A 11 1.453 -5.495 -1.032 1.00 72.33 H new ATOM 0 HB3 SER A 11 3.196 -5.628 -0.906 1.00 72.33 H new ATOM 0 HG SER A 11 2.237 -4.796 1.034 1.00 30.33 H new ATOM 19 N TRP A 12 1.274 -3.703 -4.191 1.00 1.32 N ATOM 20 CA TRP A 12 0.558 -4.135 -5.386 1.00 32.35 C ATOM 21 C TRP A 12 1.478 -4.137 -6.601 1.00 51.32 C ATOM 22 O TRP A 12 1.994 -3.094 -7.004 1.00 3.45 O ATOM 23 CB TRP A 12 -0.645 -3.226 -5.642 1.00 3.54 C ATOM 24 CG TRP A 12 -1.661 -3.260 -4.541 1.00 31.33 C ATOM 25 CD1 TRP A 12 -1.512 -2.776 -3.272 1.00 73.24 C ATOM 26 CD2 TRP A 12 -2.981 -3.810 -4.610 1.00 71.31 C ATOM 27 NE1 TRP A 12 -2.661 -2.992 -2.549 1.00 65.11 N ATOM 28 CE2 TRP A 12 -3.577 -3.624 -3.347 1.00 61.13 C ATOM 29 CE3 TRP A 12 -3.719 -4.440 -5.616 1.00 44.13 C ATOM 30 CZ2 TRP A 12 -4.874 -4.046 -3.067 1.00 23.52 C ATOM 31 CZ3 TRP A 12 -5.005 -4.859 -5.336 1.00 53.23 C ATOM 32 CH2 TRP A 12 -5.573 -4.660 -4.071 1.00 24.15 C ATOM 0 H TRP A 12 1.323 -2.691 -4.072 1.00 1.32 H new ATOM 0 HA TRP A 12 0.205 -5.153 -5.220 1.00 32.35 H new ATOM 0 HB2 TRP A 12 -0.296 -2.202 -5.773 1.00 3.54 H new ATOM 0 HB3 TRP A 12 -1.122 -3.522 -6.576 1.00 3.54 H new ATOM 0 HD1 TRP A 12 -0.623 -2.295 -2.893 1.00 73.24 H new ATOM 0 HE1 TRP A 12 -2.808 -2.725 -1.576 1.00 65.11 H new ATOM 0 HE3 TRP A 12 -3.291 -4.596 -6.595 1.00 44.13 H new ATOM 0 HZ2 TRP A 12 -5.313 -3.894 -2.092 1.00 23.52 H new ATOM 0 HZ3 TRP A 12 -5.583 -5.349 -6.106 1.00 53.23 H new ATOM 0 HH2 TRP A 12 -6.582 -4.998 -3.884 1.00 24.15 H new ATOM 43 N THR A 13 1.680 -5.314 -7.184 1.00 72.51 N ATOM 44 CA THR A 13 2.539 -5.451 -8.354 1.00 34.23 C ATOM 45 C THR A 13 1.727 -5.386 -9.642 1.00 60.34 C ATOM 46 O THR A 13 0.632 -5.941 -9.725 1.00 32.02 O ATOM 47 CB THR A 13 3.325 -6.775 -8.322 1.00 32.44 C ATOM 48 OG1 THR A 13 2.419 -7.884 -8.362 1.00 42.14 O ATOM 49 CG2 THR A 13 4.186 -6.863 -7.071 1.00 31.44 C ATOM 0 H THR A 13 1.260 -6.187 -6.865 1.00 72.51 H new ATOM 0 HA THR A 13 3.243 -4.619 -8.329 1.00 34.23 H new ATOM 0 HB THR A 13 3.976 -6.806 -9.196 1.00 32.44 H new ATOM 0 HG1 THR A 13 2.927 -8.722 -8.343 1.00 42.14 H new ATOM 0 HG21 THR A 13 4.732 -7.807 -7.071 1.00 31.44 H new ATOM 0 HG22 THR A 13 4.894 -6.034 -7.058 1.00 31.44 H new ATOM 0 HG23 THR A 13 3.550 -6.811 -6.187 1.00 31.44 H new ATOM 57 N GLU A 14 2.272 -4.706 -10.646 1.00 61.11 N ATOM 58 CA GLU A 14 1.597 -4.570 -11.931 1.00 53.52 C ATOM 59 C GLU A 14 2.068 -5.641 -12.910 1.00 44.12 C ATOM 60 O GLU A 14 3.202 -5.604 -13.390 1.00 52.42 O ATOM 61 CB GLU A 14 1.848 -3.180 -12.519 1.00 50.54 C ATOM 62 CG GLU A 14 0.653 -2.608 -13.264 1.00 33.44 C ATOM 63 CD GLU A 14 1.048 -1.559 -14.284 1.00 61.14 C ATOM 64 OE1 GLU A 14 2.252 -1.469 -14.606 1.00 75.11 O ATOM 65 OE2 GLU A 14 0.155 -0.828 -14.761 1.00 60.10 O ATOM 0 H GLU A 14 3.178 -4.241 -10.594 1.00 61.11 H new ATOM 0 HA GLU A 14 0.527 -4.699 -11.766 1.00 53.52 H new ATOM 0 HB2 GLU A 14 2.123 -2.499 -11.714 1.00 50.54 H new ATOM 0 HB3 GLU A 14 2.699 -3.231 -13.199 1.00 50.54 H new ATOM 0 HG2 GLU A 14 0.122 -3.416 -13.767 1.00 33.44 H new ATOM 0 HG3 GLU A 14 -0.041 -2.169 -12.547 1.00 33.44 H new ATOM 72 N HIS A 15 1.191 -6.596 -13.201 1.00 54.35 N ATOM 73 CA HIS A 15 1.516 -7.678 -14.123 1.00 63.32 C ATOM 74 C HIS A 15 0.417 -7.852 -15.167 1.00 63.11 C ATOM 75 O HIS A 15 -0.759 -7.988 -14.829 1.00 41.44 O ATOM 76 CB HIS A 15 1.719 -8.986 -13.357 1.00 11.55 C ATOM 77 CG HIS A 15 3.150 -9.421 -13.282 1.00 41.25 C ATOM 78 ND1 HIS A 15 3.761 -9.803 -12.107 1.00 13.44 N ATOM 79 CD2 HIS A 15 4.092 -9.535 -14.248 1.00 73.31 C ATOM 80 CE1 HIS A 15 5.017 -10.131 -12.352 1.00 35.33 C ATOM 81 NE2 HIS A 15 5.243 -9.978 -13.644 1.00 74.30 N ATOM 0 H HIS A 15 0.249 -6.643 -12.812 1.00 54.35 H new ATOM 0 HA HIS A 15 2.442 -7.418 -14.636 1.00 63.32 H new ATOM 0 HB2 HIS A 15 1.330 -8.869 -12.345 1.00 11.55 H new ATOM 0 HB3 HIS A 15 1.134 -9.772 -13.835 1.00 11.55 H new ATOM 0 HD2 HIS A 15 3.962 -9.318 -15.298 1.00 73.31 H new ATOM 0 HE1 HIS A 15 5.737 -10.467 -11.620 1.00 35.33 H new ATOM 0 HE2 HIS A 15 6.129 -10.159 -14.117 1.00 74.30 H new ATOM 89 N LYS A 16 0.808 -7.847 -16.437 1.00 41.50 N ATOM 90 CA LYS A 16 -0.143 -8.004 -17.531 1.00 44.03 C ATOM 91 C LYS A 16 -0.165 -9.446 -18.029 1.00 54.30 C ATOM 92 O LYS A 16 0.879 -10.086 -18.153 1.00 55.15 O ATOM 93 CB LYS A 16 0.213 -7.061 -18.683 1.00 64.21 C ATOM 94 CG LYS A 16 1.672 -7.134 -19.100 1.00 2.33 C ATOM 95 CD LYS A 16 1.935 -6.319 -20.355 1.00 52.11 C ATOM 96 CE LYS A 16 1.556 -7.091 -21.610 1.00 3.22 C ATOM 97 NZ LYS A 16 1.302 -6.184 -22.763 1.00 51.13 N ATOM 0 H LYS A 16 1.777 -7.736 -16.734 1.00 41.50 H new ATOM 0 HA LYS A 16 -1.135 -7.752 -17.156 1.00 44.03 H new ATOM 0 HB2 LYS A 16 -0.414 -7.298 -19.542 1.00 64.21 H new ATOM 0 HB3 LYS A 16 -0.022 -6.038 -18.390 1.00 64.21 H new ATOM 0 HG2 LYS A 16 2.302 -6.768 -18.289 1.00 2.33 H new ATOM 0 HG3 LYS A 16 1.950 -8.173 -19.275 1.00 2.33 H new ATOM 0 HD2 LYS A 16 1.367 -5.390 -20.313 1.00 52.11 H new ATOM 0 HD3 LYS A 16 2.989 -6.046 -20.399 1.00 52.11 H new ATOM 0 HE2 LYS A 16 2.356 -7.786 -21.864 1.00 3.22 H new ATOM 0 HE3 LYS A 16 0.665 -7.688 -21.414 1.00 3.22 H new ATOM 0 HZ1 LYS A 16 1.047 -6.748 -23.599 1.00 51.13 H new ATOM 0 HZ2 LYS A 16 0.522 -5.537 -22.530 1.00 51.13 H new ATOM 0 HZ3 LYS A 16 2.160 -5.633 -22.966 1.00 51.13 H new ATOM 111 N SER A 17 -1.362 -9.950 -18.314 1.00 1.15 N ATOM 112 CA SER A 17 -1.520 -11.317 -18.796 1.00 14.13 C ATOM 113 C SER A 17 -0.824 -11.503 -20.140 1.00 51.35 C ATOM 114 O SER A 17 -0.497 -10.542 -20.837 1.00 41.21 O ATOM 115 CB SER A 17 -3.004 -11.666 -18.924 1.00 53.04 C ATOM 116 OG SER A 17 -3.362 -11.883 -20.278 1.00 43.35 O ATOM 0 H SER A 17 -2.236 -9.432 -18.219 1.00 1.15 H new ATOM 0 HA SER A 17 -1.057 -11.988 -18.072 1.00 14.13 H new ATOM 0 HB2 SER A 17 -3.222 -12.560 -18.339 1.00 53.04 H new ATOM 0 HB3 SER A 17 -3.608 -10.858 -18.510 1.00 53.04 H new ATOM 0 HG SER A 17 -3.355 -11.029 -20.759 1.00 43.35 H new ATOM 122 N PRO A 18 -0.591 -12.769 -20.515 1.00 74.42 N ATOM 123 CA PRO A 18 0.068 -13.113 -21.779 1.00 13.22 C ATOM 124 C PRO A 18 -0.808 -12.812 -22.990 1.00 35.10 C ATOM 125 O PRO A 18 -0.388 -12.994 -24.133 1.00 1.13 O ATOM 126 CB PRO A 18 0.310 -14.619 -21.655 1.00 32.13 C ATOM 127 CG PRO A 18 -0.733 -15.093 -20.703 1.00 33.35 C ATOM 128 CD PRO A 18 -0.954 -13.964 -19.734 1.00 73.14 C ATOM 0 HA PRO A 18 0.978 -12.533 -21.935 1.00 13.22 H new ATOM 0 HB2 PRO A 18 0.219 -15.115 -22.621 1.00 32.13 H new ATOM 0 HB3 PRO A 18 1.312 -14.830 -21.281 1.00 32.13 H new ATOM 0 HG2 PRO A 18 -1.655 -15.343 -21.227 1.00 33.35 H new ATOM 0 HG3 PRO A 18 -0.407 -15.994 -20.184 1.00 33.35 H new ATOM 0 HD2 PRO A 18 -1.989 -13.923 -19.394 1.00 73.14 H new ATOM 0 HD3 PRO A 18 -0.331 -14.069 -18.846 1.00 73.14 H new ATOM 136 N ASP A 19 -2.027 -12.351 -22.733 1.00 14.14 N ATOM 137 CA ASP A 19 -2.963 -12.023 -23.803 1.00 24.35 C ATOM 138 C ASP A 19 -3.046 -10.514 -24.008 1.00 14.03 C ATOM 139 O ASP A 19 -3.717 -10.038 -24.923 1.00 43.00 O ATOM 140 CB ASP A 19 -4.350 -12.585 -23.486 1.00 65.34 C ATOM 141 CG ASP A 19 -5.290 -12.508 -24.673 1.00 63.22 C ATOM 142 OD1 ASP A 19 -4.954 -13.077 -25.733 1.00 54.21 O ATOM 143 OD2 ASP A 19 -6.360 -11.879 -24.542 1.00 55.45 O ATOM 0 H ASP A 19 -2.391 -12.196 -21.793 1.00 14.14 H new ATOM 0 HA ASP A 19 -2.598 -12.477 -24.724 1.00 24.35 H new ATOM 0 HB2 ASP A 19 -4.254 -13.623 -23.168 1.00 65.34 H new ATOM 0 HB3 ASP A 19 -4.780 -12.034 -22.649 1.00 65.34 H new ATOM 148 N GLY A 20 -2.362 -9.766 -23.148 1.00 4.21 N ATOM 149 CA GLY A 20 -2.373 -8.318 -23.251 1.00 70.32 C ATOM 150 C GLY A 20 -3.403 -7.680 -22.340 1.00 62.12 C ATOM 151 O GLY A 20 -4.233 -6.890 -22.789 1.00 11.53 O ATOM 0 H GLY A 20 -1.800 -10.137 -22.382 1.00 4.21 H new ATOM 0 HA2 GLY A 20 -1.384 -7.932 -23.003 1.00 70.32 H new ATOM 0 HA3 GLY A 20 -2.578 -8.032 -24.283 1.00 70.32 H new ATOM 155 N ARG A 21 -3.351 -8.025 -21.058 1.00 4.23 N ATOM 156 CA ARG A 21 -4.288 -7.482 -20.082 1.00 31.10 C ATOM 157 C ARG A 21 -3.568 -7.092 -18.794 1.00 61.44 C ATOM 158 O ARG A 21 -3.264 -7.943 -17.957 1.00 73.24 O ATOM 159 CB ARG A 21 -5.386 -8.502 -19.776 1.00 72.30 C ATOM 160 CG ARG A 21 -6.597 -7.903 -19.079 1.00 61.41 C ATOM 161 CD ARG A 21 -7.804 -8.824 -19.170 1.00 1.12 C ATOM 162 NE ARG A 21 -8.970 -8.266 -18.491 1.00 12.21 N ATOM 163 CZ ARG A 21 -10.128 -8.907 -18.372 1.00 3.44 C ATOM 164 NH1 ARG A 21 -10.272 -10.121 -18.883 1.00 34.43 N ATOM 165 NH2 ARG A 21 -11.143 -8.332 -17.739 1.00 72.54 N ATOM 0 H ARG A 21 -2.670 -8.678 -20.671 1.00 4.23 H new ATOM 0 HA ARG A 21 -4.741 -6.587 -20.509 1.00 31.10 H new ATOM 0 HB2 ARG A 21 -5.707 -8.968 -20.708 1.00 72.30 H new ATOM 0 HB3 ARG A 21 -4.972 -9.293 -19.151 1.00 72.30 H new ATOM 0 HG2 ARG A 21 -6.360 -7.715 -18.032 1.00 61.41 H new ATOM 0 HG3 ARG A 21 -6.838 -6.940 -19.529 1.00 61.41 H new ATOM 0 HD2 ARG A 21 -8.046 -9.003 -20.218 1.00 1.12 H new ATOM 0 HD3 ARG A 21 -7.557 -9.790 -18.731 1.00 1.12 H new ATOM 0 HE ARG A 21 -8.891 -7.333 -18.086 1.00 12.21 H new ATOM 0 HH11 ARG A 21 -9.493 -10.565 -19.369 1.00 34.43 H new ATOM 0 HH12 ARG A 21 -11.162 -10.611 -18.790 1.00 34.43 H new ATOM 0 HH21 ARG A 21 -11.034 -7.398 -17.344 1.00 72.54 H new ATOM 0 HH22 ARG A 21 -12.032 -8.824 -17.648 1.00 72.54 H new ATOM 179 N THR A 22 -3.296 -5.800 -18.642 1.00 53.11 N ATOM 180 CA THR A 22 -2.611 -5.297 -17.458 1.00 63.24 C ATOM 181 C THR A 22 -3.482 -5.441 -16.216 1.00 0.32 C ATOM 182 O THR A 22 -4.493 -4.753 -16.072 1.00 2.42 O ATOM 183 CB THR A 22 -2.213 -3.818 -17.625 1.00 32.41 C ATOM 184 OG1 THR A 22 -1.689 -3.597 -18.939 1.00 11.11 O ATOM 185 CG2 THR A 22 -1.177 -3.416 -16.586 1.00 35.11 C ATOM 0 H THR A 22 -3.540 -5.082 -19.325 1.00 53.11 H new ATOM 0 HA THR A 22 -1.709 -5.896 -17.336 1.00 63.24 H new ATOM 0 HB THR A 22 -3.104 -3.206 -17.482 1.00 32.41 H new ATOM 0 HG1 THR A 22 -1.440 -2.654 -19.038 1.00 11.11 H new ATOM 0 HG21 THR A 22 -0.911 -2.368 -16.724 1.00 35.11 H new ATOM 0 HG22 THR A 22 -1.590 -3.558 -15.587 1.00 35.11 H new ATOM 0 HG23 THR A 22 -0.287 -4.034 -16.702 1.00 35.11 H new ATOM 193 N TYR A 23 -3.084 -6.338 -15.321 1.00 11.45 N ATOM 194 CA TYR A 23 -3.830 -6.572 -14.090 1.00 74.31 C ATOM 195 C TYR A 23 -2.948 -6.347 -12.866 1.00 42.22 C ATOM 196 O TYR A 23 -1.732 -6.533 -12.921 1.00 30.45 O ATOM 197 CB TYR A 23 -4.392 -7.995 -14.073 1.00 23.12 C ATOM 198 CG TYR A 23 -3.326 -9.067 -14.094 1.00 45.01 C ATOM 199 CD1 TYR A 23 -2.632 -9.408 -12.939 1.00 13.40 C ATOM 200 CD2 TYR A 23 -3.011 -9.738 -15.269 1.00 24.31 C ATOM 201 CE1 TYR A 23 -1.657 -10.386 -12.954 1.00 2.24 C ATOM 202 CE2 TYR A 23 -2.038 -10.719 -15.293 1.00 2.34 C ATOM 203 CZ TYR A 23 -1.364 -11.039 -14.133 1.00 4.24 C ATOM 204 OH TYR A 23 -0.393 -12.014 -14.152 1.00 42.14 O ATOM 0 H TYR A 23 -2.249 -6.915 -15.425 1.00 11.45 H new ATOM 0 HA TYR A 23 -4.656 -5.861 -14.055 1.00 74.31 H new ATOM 0 HB2 TYR A 23 -5.007 -8.123 -13.182 1.00 23.12 H new ATOM 0 HB3 TYR A 23 -5.047 -8.128 -14.934 1.00 23.12 H new ATOM 0 HD1 TYR A 23 -2.859 -8.899 -12.014 1.00 13.40 H new ATOM 0 HD2 TYR A 23 -3.536 -9.489 -16.179 1.00 24.31 H new ATOM 0 HE1 TYR A 23 -1.127 -10.638 -12.047 1.00 2.24 H new ATOM 0 HE2 TYR A 23 -1.807 -11.232 -16.215 1.00 2.34 H new ATOM 0 HH TYR A 23 -0.310 -12.376 -15.059 1.00 42.14 H new ATOM 214 N TYR A 24 -3.569 -5.945 -11.763 1.00 52.12 N ATOM 215 CA TYR A 24 -2.842 -5.692 -10.525 1.00 43.22 C ATOM 216 C TYR A 24 -3.002 -6.855 -9.551 1.00 70.24 C ATOM 217 O TYR A 24 -4.082 -7.434 -9.431 1.00 22.52 O ATOM 218 CB TYR A 24 -3.333 -4.397 -9.876 1.00 33.13 C ATOM 219 CG TYR A 24 -3.295 -3.202 -10.802 1.00 25.43 C ATOM 220 CD1 TYR A 24 -4.295 -2.995 -11.743 1.00 31.20 C ATOM 221 CD2 TYR A 24 -2.257 -2.280 -10.734 1.00 73.23 C ATOM 222 CE1 TYR A 24 -4.263 -1.906 -12.591 1.00 51.54 C ATOM 223 CE2 TYR A 24 -2.218 -1.187 -11.578 1.00 1.33 C ATOM 224 CZ TYR A 24 -3.223 -1.004 -12.505 1.00 23.12 C ATOM 225 OH TYR A 24 -3.188 0.083 -13.347 1.00 41.52 O ATOM 0 H TYR A 24 -4.575 -5.787 -11.701 1.00 52.12 H new ATOM 0 HA TYR A 24 -1.785 -5.590 -10.769 1.00 43.22 H new ATOM 0 HB2 TYR A 24 -4.355 -4.541 -9.525 1.00 33.13 H new ATOM 0 HB3 TYR A 24 -2.721 -4.186 -8.999 1.00 33.13 H new ATOM 0 HD1 TYR A 24 -5.112 -3.698 -11.813 1.00 31.20 H new ATOM 0 HD2 TYR A 24 -1.468 -2.420 -10.010 1.00 73.23 H new ATOM 0 HE1 TYR A 24 -5.048 -1.761 -13.318 1.00 51.54 H new ATOM 0 HE2 TYR A 24 -1.405 -0.479 -11.512 1.00 1.33 H new ATOM 0 HH TYR A 24 -2.391 0.620 -13.155 1.00 41.52 H new ATOM 235 N TYR A 25 -1.920 -7.191 -8.858 1.00 62.24 N ATOM 236 CA TYR A 25 -1.938 -8.286 -7.896 1.00 31.31 C ATOM 237 C TYR A 25 -1.313 -7.858 -6.571 1.00 74.05 C ATOM 238 O TYR A 25 -0.134 -7.514 -6.511 1.00 41.25 O ATOM 239 CB TYR A 25 -1.192 -9.498 -8.456 1.00 62.13 C ATOM 240 CG TYR A 25 -1.093 -10.651 -7.483 1.00 64.34 C ATOM 241 CD1 TYR A 25 -0.079 -10.700 -6.534 1.00 50.51 C ATOM 242 CD2 TYR A 25 -2.012 -11.693 -7.514 1.00 5.12 C ATOM 243 CE1 TYR A 25 0.016 -11.751 -5.644 1.00 21.45 C ATOM 244 CE2 TYR A 25 -1.925 -12.748 -6.626 1.00 51.13 C ATOM 245 CZ TYR A 25 -0.910 -12.773 -5.693 1.00 45.23 C ATOM 246 OH TYR A 25 -0.819 -13.823 -4.808 1.00 51.34 O ATOM 0 H TYR A 25 -1.019 -6.721 -8.945 1.00 62.24 H new ATOM 0 HA TYR A 25 -2.978 -8.559 -7.715 1.00 31.31 H new ATOM 0 HB2 TYR A 25 -1.697 -9.839 -9.360 1.00 62.13 H new ATOM 0 HB3 TYR A 25 -0.187 -9.193 -8.748 1.00 62.13 H new ATOM 0 HD1 TYR A 25 0.647 -9.902 -6.492 1.00 50.51 H new ATOM 0 HD2 TYR A 25 -2.807 -11.678 -8.244 1.00 5.12 H new ATOM 0 HE1 TYR A 25 0.811 -11.773 -4.913 1.00 21.45 H new ATOM 0 HE2 TYR A 25 -2.648 -13.549 -6.662 1.00 51.13 H new ATOM 0 HH TYR A 25 -1.548 -14.456 -4.976 1.00 51.34 H new ATOM 256 N ASN A 26 -2.115 -7.883 -5.511 1.00 63.14 N ATOM 257 CA ASN A 26 -1.642 -7.498 -4.187 1.00 2.24 C ATOM 258 C ASN A 26 -0.847 -8.630 -3.542 1.00 41.54 C ATOM 259 O ASN A 26 -1.342 -9.748 -3.398 1.00 40.11 O ATOM 260 CB ASN A 26 -2.823 -7.115 -3.292 1.00 63.41 C ATOM 261 CG ASN A 26 -2.377 -6.536 -1.963 1.00 55.44 C ATOM 262 OD1 ASN A 26 -2.853 -6.945 -0.904 1.00 52.22 O ATOM 263 ND2 ASN A 26 -1.460 -5.577 -2.014 1.00 50.21 N ATOM 0 H ASN A 26 -3.095 -8.166 -5.544 1.00 63.14 H new ATOM 0 HA ASN A 26 -0.985 -6.635 -4.300 1.00 2.24 H new ATOM 0 HB2 ASN A 26 -3.448 -6.388 -3.811 1.00 63.41 H new ATOM 0 HB3 ASN A 26 -3.440 -7.995 -3.113 1.00 63.41 H new ATOM 0 HD21 ASN A 26 -1.122 -5.148 -1.152 1.00 50.21 H new ATOM 0 HD22 ASN A 26 -1.093 -5.269 -2.915 1.00 50.21 H new ATOM 270 N THR A 27 0.390 -8.331 -3.155 1.00 74.35 N ATOM 271 CA THR A 27 1.254 -9.322 -2.527 1.00 72.51 C ATOM 272 C THR A 27 0.949 -9.453 -1.039 1.00 63.22 C ATOM 273 O THR A 27 1.395 -10.396 -0.386 1.00 42.12 O ATOM 274 CB THR A 27 2.741 -8.965 -2.706 1.00 3.34 C ATOM 275 OG1 THR A 27 3.090 -7.875 -1.844 1.00 70.31 O ATOM 276 CG2 THR A 27 3.038 -8.591 -4.150 1.00 4.20 C ATOM 0 H THR A 27 0.815 -7.410 -3.266 1.00 74.35 H new ATOM 0 HA THR A 27 1.055 -10.273 -3.021 1.00 72.51 H new ATOM 0 HB THR A 27 3.336 -9.840 -2.445 1.00 3.34 H new ATOM 0 HG1 THR A 27 4.038 -7.655 -1.962 1.00 70.31 H new ATOM 0 HG21 THR A 27 4.094 -8.343 -4.252 1.00 4.20 H new ATOM 0 HG22 THR A 27 2.799 -9.432 -4.800 1.00 4.20 H new ATOM 0 HG23 THR A 27 2.434 -7.729 -4.434 1.00 4.20 H new ATOM 284 N GLU A 28 0.187 -8.501 -0.510 1.00 32.40 N ATOM 285 CA GLU A 28 -0.177 -8.512 0.902 1.00 4.31 C ATOM 286 C GLU A 28 -1.372 -9.428 1.150 1.00 42.43 C ATOM 287 O GLU A 28 -1.420 -10.150 2.146 1.00 12.32 O ATOM 288 CB GLU A 28 -0.499 -7.094 1.379 1.00 71.00 C ATOM 289 CG GLU A 28 -1.058 -7.039 2.791 1.00 64.10 C ATOM 290 CD GLU A 28 -1.202 -5.620 3.306 1.00 31.44 C ATOM 291 OE1 GLU A 28 -1.944 -4.834 2.681 1.00 22.14 O ATOM 292 OE2 GLU A 28 -0.573 -5.297 4.336 1.00 40.13 O ATOM 0 H GLU A 28 -0.190 -7.713 -1.037 1.00 32.40 H new ATOM 0 HA GLU A 28 0.673 -8.894 1.467 1.00 4.31 H new ATOM 0 HB2 GLU A 28 0.407 -6.489 1.332 1.00 71.00 H new ATOM 0 HB3 GLU A 28 -1.218 -6.644 0.695 1.00 71.00 H new ATOM 0 HG2 GLU A 28 -2.031 -7.530 2.812 1.00 64.10 H new ATOM 0 HG3 GLU A 28 -0.404 -7.599 3.459 1.00 64.10 H new ATOM 299 N THR A 29 -2.336 -9.392 0.235 1.00 34.35 N ATOM 300 CA THR A 29 -3.532 -10.217 0.354 1.00 15.51 C ATOM 301 C THR A 29 -3.513 -11.362 -0.652 1.00 11.40 C ATOM 302 O THR A 29 -4.393 -12.223 -0.645 1.00 24.21 O ATOM 303 CB THR A 29 -4.811 -9.384 0.143 1.00 34.41 C ATOM 304 OG1 THR A 29 -4.923 -8.998 -1.231 1.00 51.31 O ATOM 305 CG2 THR A 29 -4.802 -8.145 1.025 1.00 51.21 C ATOM 0 H THR A 29 -2.312 -8.801 -0.596 1.00 34.35 H new ATOM 0 HA THR A 29 -3.535 -10.626 1.364 1.00 15.51 H new ATOM 0 HB THR A 29 -5.668 -9.999 0.418 1.00 34.41 H new ATOM 0 HG1 THR A 29 -4.405 -8.180 -1.384 1.00 51.31 H new ATOM 0 HG21 THR A 29 -5.715 -7.573 0.858 1.00 51.21 H new ATOM 0 HG22 THR A 29 -4.747 -8.444 2.072 1.00 51.21 H new ATOM 0 HG23 THR A 29 -3.938 -7.529 0.778 1.00 51.21 H new ATOM 313 N LYS A 30 -2.504 -11.366 -1.517 1.00 35.01 N ATOM 314 CA LYS A 30 -2.368 -12.407 -2.529 1.00 55.31 C ATOM 315 C LYS A 30 -3.592 -12.444 -3.438 1.00 75.55 C ATOM 316 O LYS A 30 -4.053 -13.517 -3.830 1.00 4.34 O ATOM 317 CB LYS A 30 -2.172 -13.771 -1.864 1.00 44.12 C ATOM 318 CG LYS A 30 -0.913 -13.859 -1.018 1.00 35.21 C ATOM 319 CD LYS A 30 0.296 -14.239 -1.855 1.00 62.51 C ATOM 320 CE LYS A 30 1.489 -14.597 -0.981 1.00 52.33 C ATOM 321 NZ LYS A 30 2.430 -15.518 -1.677 1.00 12.13 N ATOM 0 H LYS A 30 -1.768 -10.660 -1.537 1.00 35.01 H new ATOM 0 HA LYS A 30 -1.493 -12.177 -3.136 1.00 55.31 H new ATOM 0 HB2 LYS A 30 -3.037 -13.988 -1.237 1.00 44.12 H new ATOM 0 HB3 LYS A 30 -2.136 -14.540 -2.635 1.00 44.12 H new ATOM 0 HG2 LYS A 30 -0.733 -12.900 -0.531 1.00 35.21 H new ATOM 0 HG3 LYS A 30 -1.056 -14.596 -0.228 1.00 35.21 H new ATOM 0 HD2 LYS A 30 0.045 -15.085 -2.495 1.00 62.51 H new ATOM 0 HD3 LYS A 30 0.560 -13.410 -2.512 1.00 62.51 H new ATOM 0 HE2 LYS A 30 2.016 -13.687 -0.696 1.00 52.33 H new ATOM 0 HE3 LYS A 30 1.138 -15.064 -0.061 1.00 52.33 H new ATOM 0 HZ1 LYS A 30 3.229 -15.738 -1.049 1.00 12.13 H new ATOM 0 HZ2 LYS A 30 1.934 -16.397 -1.927 1.00 12.13 H new ATOM 0 HZ3 LYS A 30 2.785 -15.063 -2.542 1.00 12.13 H new ATOM 335 N GLN A 31 -4.113 -11.268 -3.772 1.00 12.25 N ATOM 336 CA GLN A 31 -5.283 -11.168 -4.636 1.00 13.02 C ATOM 337 C GLN A 31 -4.930 -10.486 -5.954 1.00 32.34 C ATOM 338 O GLN A 31 -3.839 -9.938 -6.107 1.00 42.02 O ATOM 339 CB GLN A 31 -6.399 -10.395 -3.931 1.00 55.11 C ATOM 340 CG GLN A 31 -6.908 -11.074 -2.670 1.00 25.42 C ATOM 341 CD GLN A 31 -8.381 -10.819 -2.422 1.00 72.04 C ATOM 342 OE1 GLN A 31 -9.050 -10.157 -3.216 1.00 52.14 O ATOM 343 NE2 GLN A 31 -8.896 -11.344 -1.317 1.00 20.32 N ATOM 0 H GLN A 31 -3.743 -10.371 -3.457 1.00 12.25 H new ATOM 0 HA GLN A 31 -5.631 -12.178 -4.853 1.00 13.02 H new ATOM 0 HB2 GLN A 31 -6.035 -9.400 -3.676 1.00 55.11 H new ATOM 0 HB3 GLN A 31 -7.231 -10.262 -4.623 1.00 55.11 H new ATOM 0 HG2 GLN A 31 -6.737 -12.148 -2.746 1.00 25.42 H new ATOM 0 HG3 GLN A 31 -6.333 -10.720 -1.814 1.00 25.42 H new ATOM 0 HE21 GLN A 31 -8.305 -11.886 -0.687 1.00 20.32 H new ATOM 0 HE22 GLN A 31 -9.883 -11.205 -1.098 1.00 20.32 H new ATOM 352 N SER A 32 -5.860 -10.525 -6.902 1.00 75.01 N ATOM 353 CA SER A 32 -5.646 -9.915 -8.209 1.00 3.41 C ATOM 354 C SER A 32 -6.906 -9.200 -8.688 1.00 65.24 C ATOM 355 O SER A 32 -8.022 -9.578 -8.333 1.00 33.33 O ATOM 356 CB SER A 32 -5.228 -10.976 -9.229 1.00 11.14 C ATOM 357 OG SER A 32 -6.351 -11.475 -9.934 1.00 71.10 O ATOM 0 H SER A 32 -6.770 -10.973 -6.790 1.00 75.01 H new ATOM 0 HA SER A 32 -4.847 -9.180 -8.113 1.00 3.41 H new ATOM 0 HB2 SER A 32 -4.514 -10.548 -9.932 1.00 11.14 H new ATOM 0 HB3 SER A 32 -4.721 -11.795 -8.719 1.00 11.14 H new ATOM 0 HG SER A 32 -6.058 -12.150 -10.581 1.00 71.10 H new ATOM 363 N THR A 33 -6.718 -8.163 -9.499 1.00 71.44 N ATOM 364 CA THR A 33 -7.838 -7.394 -10.028 1.00 25.14 C ATOM 365 C THR A 33 -7.482 -6.752 -11.364 1.00 23.32 C ATOM 366 O THR A 33 -6.319 -6.743 -11.769 1.00 32.45 O ATOM 367 CB THR A 33 -8.277 -6.294 -9.043 1.00 53.24 C ATOM 368 OG1 THR A 33 -9.501 -5.698 -9.489 1.00 44.15 O ATOM 369 CG2 THR A 33 -7.204 -5.224 -8.913 1.00 41.33 C ATOM 0 H THR A 33 -5.801 -7.837 -9.804 1.00 71.44 H new ATOM 0 HA THR A 33 -8.662 -8.093 -10.173 1.00 25.14 H new ATOM 0 HB THR A 33 -8.431 -6.752 -8.066 1.00 53.24 H new ATOM 0 HG1 THR A 33 -9.939 -5.249 -8.736 1.00 44.15 H new ATOM 0 HG21 THR A 33 -7.537 -4.458 -8.212 1.00 41.33 H new ATOM 0 HG22 THR A 33 -6.282 -5.676 -8.546 1.00 41.33 H new ATOM 0 HG23 THR A 33 -7.023 -4.770 -9.887 1.00 41.33 H new ATOM 377 N TRP A 34 -8.489 -6.216 -12.044 1.00 24.14 N ATOM 378 CA TRP A 34 -8.281 -5.571 -13.335 1.00 43.11 C ATOM 379 C TRP A 34 -8.233 -4.054 -13.185 1.00 20.44 C ATOM 380 O TRP A 34 -7.762 -3.349 -14.076 1.00 0.44 O ATOM 381 CB TRP A 34 -9.392 -5.964 -14.310 1.00 31.34 C ATOM 382 CG TRP A 34 -9.602 -7.445 -14.405 1.00 21.33 C ATOM 383 CD1 TRP A 34 -10.664 -8.155 -13.922 1.00 72.22 C ATOM 384 CD2 TRP A 34 -8.726 -8.397 -15.018 1.00 72.24 C ATOM 385 NE1 TRP A 34 -10.502 -9.491 -14.199 1.00 65.20 N ATOM 386 CE2 TRP A 34 -9.321 -9.666 -14.872 1.00 10.34 C ATOM 387 CE3 TRP A 34 -7.499 -8.302 -15.679 1.00 43.44 C ATOM 388 CZ2 TRP A 34 -8.728 -10.827 -15.361 1.00 12.43 C ATOM 389 CZ3 TRP A 34 -6.911 -9.455 -16.164 1.00 55.20 C ATOM 390 CH2 TRP A 34 -7.526 -10.704 -16.004 1.00 14.44 C ATOM 0 H TRP A 34 -9.457 -6.215 -11.723 1.00 24.14 H new ATOM 0 HA TRP A 34 -7.323 -5.909 -13.731 1.00 43.11 H new ATOM 0 HB2 TRP A 34 -10.323 -5.491 -13.998 1.00 31.34 H new ATOM 0 HB3 TRP A 34 -9.152 -5.574 -15.299 1.00 31.34 H new ATOM 0 HD1 TRP A 34 -11.507 -7.729 -13.399 1.00 72.22 H new ATOM 0 HE1 TRP A 34 -11.155 -10.232 -13.945 1.00 65.20 H new ATOM 0 HE3 TRP A 34 -7.018 -7.344 -15.809 1.00 43.44 H new ATOM 0 HZ2 TRP A 34 -9.200 -11.791 -15.237 1.00 12.43 H new ATOM 0 HZ3 TRP A 34 -5.962 -9.392 -16.675 1.00 55.20 H new ATOM 0 HH2 TRP A 34 -7.042 -11.587 -16.396 1.00 14.44 H new ATOM 401 N GLU A 35 -8.723 -3.561 -12.052 1.00 13.51 N ATOM 402 CA GLU A 35 -8.736 -2.127 -11.787 1.00 11.31 C ATOM 403 C GLU A 35 -7.551 -1.724 -10.914 1.00 32.25 C ATOM 404 O GLU A 35 -7.074 -2.509 -10.094 1.00 62.41 O ATOM 405 CB GLU A 35 -10.046 -1.723 -11.106 1.00 63.03 C ATOM 406 CG GLU A 35 -10.230 -2.336 -9.728 1.00 62.33 C ATOM 407 CD GLU A 35 -11.410 -1.747 -8.981 1.00 32.33 C ATOM 408 OE1 GLU A 35 -12.250 -1.084 -9.624 1.00 61.22 O ATOM 409 OE2 GLU A 35 -11.494 -1.950 -7.751 1.00 60.42 O ATOM 0 H GLU A 35 -9.116 -4.132 -11.304 1.00 13.51 H new ATOM 0 HA GLU A 35 -8.656 -1.607 -12.741 1.00 11.31 H new ATOM 0 HB2 GLU A 35 -10.080 -0.637 -11.019 1.00 63.03 H new ATOM 0 HB3 GLU A 35 -10.882 -2.019 -11.740 1.00 63.03 H new ATOM 0 HG2 GLU A 35 -10.369 -3.412 -9.829 1.00 62.33 H new ATOM 0 HG3 GLU A 35 -9.323 -2.185 -9.143 1.00 62.33 H new ATOM 416 N LYS A 36 -7.080 -0.495 -11.095 1.00 74.13 N ATOM 417 CA LYS A 36 -5.952 0.014 -10.325 1.00 51.30 C ATOM 418 C LYS A 36 -6.283 0.054 -8.837 1.00 12.44 C ATOM 419 O LYS A 36 -7.444 0.149 -8.437 1.00 22.34 O ATOM 420 CB LYS A 36 -5.567 1.414 -10.810 1.00 62.55 C ATOM 421 CG LYS A 36 -6.718 2.405 -10.785 1.00 25.42 C ATOM 422 CD LYS A 36 -6.535 3.498 -11.824 1.00 0.12 C ATOM 423 CE LYS A 36 -7.541 4.622 -11.632 1.00 53.44 C ATOM 424 NZ LYS A 36 -7.210 5.468 -10.452 1.00 52.34 N ATOM 0 H LYS A 36 -7.463 0.168 -11.769 1.00 74.13 H new ATOM 0 HA LYS A 36 -5.109 -0.660 -10.474 1.00 51.30 H new ATOM 0 HB2 LYS A 36 -4.757 1.795 -10.188 1.00 62.55 H new ATOM 0 HB3 LYS A 36 -5.181 1.344 -11.827 1.00 62.55 H new ATOM 0 HG2 LYS A 36 -7.655 1.880 -10.969 1.00 25.42 H new ATOM 0 HG3 LYS A 36 -6.793 2.853 -9.794 1.00 25.42 H new ATOM 0 HD2 LYS A 36 -5.523 3.898 -11.758 1.00 0.12 H new ATOM 0 HD3 LYS A 36 -6.646 3.075 -12.822 1.00 0.12 H new ATOM 0 HE2 LYS A 36 -7.567 5.243 -12.528 1.00 53.44 H new ATOM 0 HE3 LYS A 36 -8.538 4.200 -11.508 1.00 53.44 H new ATOM 0 HZ1 LYS A 36 -7.801 6.323 -10.461 1.00 52.34 H new ATOM 0 HZ2 LYS A 36 -7.390 4.932 -9.579 1.00 52.34 H new ATOM 0 HZ3 LYS A 36 -6.207 5.740 -10.490 1.00 52.34 H new ATOM 438 N PRO A 37 -5.241 -0.017 -7.995 1.00 61.34 N ATOM 439 CA PRO A 37 -5.396 0.011 -6.538 1.00 54.11 C ATOM 440 C PRO A 37 -5.839 1.379 -6.029 1.00 21.31 C ATOM 441 O PRO A 37 -5.021 2.172 -5.562 1.00 35.25 O ATOM 442 CB PRO A 37 -3.993 -0.322 -6.025 1.00 72.11 C ATOM 443 CG PRO A 37 -3.078 0.103 -7.121 1.00 73.23 C ATOM 444 CD PRO A 37 -3.830 -0.131 -8.402 1.00 72.03 C ATOM 0 HA PRO A 37 -6.165 -0.682 -6.196 1.00 54.11 H new ATOM 0 HB2 PRO A 37 -3.774 0.209 -5.098 1.00 72.11 H new ATOM 0 HB3 PRO A 37 -3.891 -1.387 -5.814 1.00 72.11 H new ATOM 0 HG2 PRO A 37 -2.804 1.153 -7.016 1.00 73.23 H new ATOM 0 HG3 PRO A 37 -2.152 -0.472 -7.101 1.00 73.23 H new ATOM 0 HD2 PRO A 37 -3.570 0.607 -9.161 1.00 72.03 H new ATOM 0 HD3 PRO A 37 -3.611 -1.112 -8.823 1.00 72.03 H new ATOM 452 N ASP A 38 -7.136 1.648 -6.122 1.00 34.11 N ATOM 453 CA ASP A 38 -7.688 2.920 -5.669 1.00 22.41 C ATOM 454 C ASP A 38 -8.411 2.754 -4.336 1.00 2.42 C ATOM 455 O ASP A 38 -8.424 3.666 -3.508 1.00 61.13 O ATOM 456 CB ASP A 38 -8.647 3.486 -6.717 1.00 12.12 C ATOM 457 CG ASP A 38 -9.868 2.610 -6.918 1.00 21.22 C ATOM 458 OD1 ASP A 38 -9.698 1.441 -7.322 1.00 34.41 O ATOM 459 OD2 ASP A 38 -10.993 3.093 -6.672 1.00 0.50 O ATOM 0 H ASP A 38 -7.825 1.002 -6.507 1.00 34.11 H new ATOM 0 HA ASP A 38 -6.862 3.618 -5.530 1.00 22.41 H new ATOM 0 HB2 ASP A 38 -8.965 4.483 -6.413 1.00 12.12 H new ATOM 0 HB3 ASP A 38 -8.121 3.594 -7.666 1.00 12.12 H new ATOM 464 N ASP A 39 -9.012 1.587 -4.135 1.00 64.23 N ATOM 465 CA ASP A 39 -9.737 1.302 -2.903 1.00 30.22 C ATOM 466 C ASP A 39 -8.771 1.078 -1.743 1.00 73.33 C ATOM 467 O ASP A 39 -8.756 1.843 -0.778 1.00 54.12 O ATOM 468 CB ASP A 39 -10.630 0.073 -3.084 1.00 10.32 C ATOM 469 CG ASP A 39 -9.831 -1.199 -3.287 1.00 44.41 C ATOM 470 OD1 ASP A 39 -8.610 -1.100 -3.533 1.00 1.24 O ATOM 471 OD2 ASP A 39 -10.425 -2.293 -3.200 1.00 33.02 O ATOM 0 H ASP A 39 -9.011 0.822 -4.810 1.00 64.23 H new ATOM 0 HA ASP A 39 -10.362 2.164 -2.671 1.00 30.22 H new ATOM 0 HB2 ASP A 39 -11.270 -0.039 -2.209 1.00 10.32 H new ATOM 0 HB3 ASP A 39 -11.286 0.227 -3.941 1.00 10.32 H new TER 476 ASP A 39