USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 226 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 13 THR OG1 : rot 140:sc= 0.986 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.731 K(o=1.7,f=-3.1) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= -0.0329 (180deg=-0.309) USER MOD Single : A 17 SER OG : rot 130:sc= -0.574 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.541 USER MOD Single : A 23 TYR OH : rot -119:sc= 0.266 USER MOD Single : A 24 TYR OH : rot -114:sc= 0.203 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.37 K(o=-1.4,f=-12!) USER MOD Single : A 27 THR OG1 : rot -70:sc= 0.115 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0525) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -174:sc= -0.425 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.26 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 5.211 -3.668 -0.974 1.00 70.50 N ATOM 9 CA SER A 11 6.596 -4.124 -0.990 1.00 3.40 C ATOM 10 C SER A 11 7.135 -4.175 -2.416 1.00 52.15 C ATOM 11 O SER A 11 8.140 -4.831 -2.689 1.00 4.35 O ATOM 12 CB SER A 11 6.709 -5.504 -0.340 1.00 43.01 C ATOM 13 OG SER A 11 7.047 -5.396 1.032 1.00 53.31 O ATOM 0 HA SER A 11 7.193 -3.412 -0.420 1.00 3.40 H new ATOM 0 HB2 SER A 11 5.764 -6.037 -0.444 1.00 43.01 H new ATOM 0 HB3 SER A 11 7.465 -6.093 -0.859 1.00 43.01 H new ATOM 0 HG SER A 11 7.111 -6.292 1.425 1.00 53.31 H new ATOM 19 N TRP A 12 6.458 -3.479 -3.323 1.00 2.34 N ATOM 20 CA TRP A 12 6.868 -3.444 -4.722 1.00 71.30 C ATOM 21 C TRP A 12 7.849 -2.304 -4.974 1.00 75.42 C ATOM 22 O TRP A 12 8.059 -1.450 -4.112 1.00 70.14 O ATOM 23 CB TRP A 12 5.646 -3.292 -5.629 1.00 33.20 C ATOM 24 CG TRP A 12 4.682 -4.435 -5.523 1.00 54.21 C ATOM 25 CD1 TRP A 12 3.921 -4.767 -4.439 1.00 33.41 C ATOM 26 CD2 TRP A 12 4.377 -5.396 -6.540 1.00 22.15 C ATOM 27 NE1 TRP A 12 3.162 -5.878 -4.720 1.00 54.31 N ATOM 28 CE2 TRP A 12 3.423 -6.282 -6.003 1.00 34.05 C ATOM 29 CE3 TRP A 12 4.816 -5.594 -7.851 1.00 42.44 C ATOM 30 CZ2 TRP A 12 2.903 -7.348 -6.733 1.00 11.44 C ATOM 31 CZ3 TRP A 12 4.300 -6.652 -8.574 1.00 54.25 C ATOM 32 CH2 TRP A 12 3.351 -7.517 -8.014 1.00 73.45 C ATOM 0 H TRP A 12 5.623 -2.932 -3.114 1.00 2.34 H new ATOM 0 HA TRP A 12 7.368 -4.385 -4.952 1.00 71.30 H new ATOM 0 HB2 TRP A 12 5.129 -2.366 -5.378 1.00 33.20 H new ATOM 0 HB3 TRP A 12 5.979 -3.201 -6.663 1.00 33.20 H new ATOM 0 HD1 TRP A 12 3.916 -4.235 -3.499 1.00 33.41 H new ATOM 0 HE1 TRP A 12 2.510 -6.329 -4.078 1.00 54.31 H new ATOM 0 HE3 TRP A 12 5.546 -4.931 -8.292 1.00 42.44 H new ATOM 0 HZ2 TRP A 12 2.172 -8.017 -6.303 1.00 11.44 H new ATOM 0 HZ3 TRP A 12 4.634 -6.815 -9.588 1.00 54.25 H new ATOM 0 HH2 TRP A 12 2.965 -8.334 -8.606 1.00 73.45 H new ATOM 43 N THR A 13 8.447 -2.296 -6.161 1.00 41.13 N ATOM 44 CA THR A 13 9.406 -1.261 -6.526 1.00 63.12 C ATOM 45 C THR A 13 9.158 -0.756 -7.943 1.00 13.22 C ATOM 46 O THR A 13 9.264 -1.511 -8.908 1.00 64.31 O ATOM 47 CB THR A 13 10.854 -1.776 -6.424 1.00 24.22 C ATOM 48 OG1 THR A 13 10.998 -2.987 -7.175 1.00 31.15 O ATOM 49 CG2 THR A 13 11.239 -2.024 -4.973 1.00 62.31 C ATOM 0 H THR A 13 8.284 -2.995 -6.886 1.00 41.13 H new ATOM 0 HA THR A 13 9.269 -0.441 -5.821 1.00 63.12 H new ATOM 0 HB THR A 13 11.517 -1.014 -6.834 1.00 24.22 H new ATOM 0 HG1 THR A 13 11.861 -2.983 -7.639 1.00 31.15 H new ATOM 0 HG21 THR A 13 12.266 -2.387 -4.926 1.00 62.31 H new ATOM 0 HG22 THR A 13 11.157 -1.094 -4.411 1.00 62.31 H new ATOM 0 HG23 THR A 13 10.570 -2.769 -4.541 1.00 62.31 H new ATOM 57 N GLU A 14 8.827 0.526 -8.059 1.00 54.42 N ATOM 58 CA GLU A 14 8.563 1.132 -9.359 1.00 71.55 C ATOM 59 C GLU A 14 9.854 1.293 -10.156 1.00 43.03 C ATOM 60 O GLU A 14 10.702 2.122 -9.825 1.00 2.25 O ATOM 61 CB GLU A 14 7.885 2.492 -9.186 1.00 35.14 C ATOM 62 CG GLU A 14 7.568 3.187 -10.499 1.00 70.43 C ATOM 63 CD GLU A 14 7.172 4.638 -10.311 1.00 41.21 C ATOM 64 OE1 GLU A 14 8.077 5.486 -10.162 1.00 34.14 O ATOM 65 OE2 GLU A 14 5.957 4.926 -10.314 1.00 12.24 O ATOM 0 H GLU A 14 8.735 1.165 -7.269 1.00 54.42 H new ATOM 0 HA GLU A 14 7.895 0.470 -9.910 1.00 71.55 H new ATOM 0 HB2 GLU A 14 6.961 2.359 -8.623 1.00 35.14 H new ATOM 0 HB3 GLU A 14 8.531 3.137 -8.590 1.00 35.14 H new ATOM 0 HG2 GLU A 14 8.438 3.134 -11.153 1.00 70.43 H new ATOM 0 HG3 GLU A 14 6.759 2.656 -11.001 1.00 70.43 H new ATOM 72 N HIS A 15 9.997 0.494 -11.209 1.00 50.11 N ATOM 73 CA HIS A 15 11.185 0.548 -12.054 1.00 73.31 C ATOM 74 C HIS A 15 10.855 1.150 -13.417 1.00 3.44 C ATOM 75 O HIS A 15 9.698 1.448 -13.712 1.00 51.33 O ATOM 76 CB HIS A 15 11.774 -0.852 -12.232 1.00 12.04 C ATOM 77 CG HIS A 15 12.409 -1.396 -10.989 1.00 63.23 C ATOM 78 ND1 HIS A 15 13.694 -1.080 -10.600 1.00 52.34 N ATOM 79 CD2 HIS A 15 11.929 -2.239 -10.046 1.00 20.43 C ATOM 80 CE1 HIS A 15 13.977 -1.706 -9.472 1.00 52.02 C ATOM 81 NE2 HIS A 15 12.922 -2.416 -9.114 1.00 63.10 N ATOM 0 H HIS A 15 9.305 -0.198 -11.497 1.00 50.11 H new ATOM 0 HA HIS A 15 11.921 1.185 -11.563 1.00 73.31 H new ATOM 0 HB2 HIS A 15 10.985 -1.531 -12.554 1.00 12.04 H new ATOM 0 HB3 HIS A 15 12.517 -0.826 -13.029 1.00 12.04 H new ATOM 0 HD1 HIS A 15 14.327 -0.460 -11.105 1.00 52.34 H new ATOM 0 HD2 HIS A 15 10.947 -2.689 -10.029 1.00 20.43 H new ATOM 0 HE1 HIS A 15 14.912 -1.647 -8.934 1.00 52.02 H new ATOM 89 N LYS A 16 11.881 1.328 -14.243 1.00 15.22 N ATOM 90 CA LYS A 16 11.701 1.895 -15.574 1.00 63.23 C ATOM 91 C LYS A 16 12.228 0.945 -16.645 1.00 70.22 C ATOM 92 O LYS A 16 13.418 0.631 -16.679 1.00 34.51 O ATOM 93 CB LYS A 16 12.417 3.244 -15.678 1.00 32.34 C ATOM 94 CG LYS A 16 11.754 4.211 -16.643 1.00 1.32 C ATOM 95 CD LYS A 16 10.552 4.893 -16.011 1.00 41.33 C ATOM 96 CE LYS A 16 9.955 5.941 -16.938 1.00 72.13 C ATOM 97 NZ LYS A 16 10.915 7.043 -17.222 1.00 3.03 N ATOM 0 H LYS A 16 12.845 1.088 -14.014 1.00 15.22 H new ATOM 0 HA LYS A 16 10.634 2.044 -15.737 1.00 63.23 H new ATOM 0 HB2 LYS A 16 12.458 3.701 -14.689 1.00 32.34 H new ATOM 0 HB3 LYS A 16 13.446 3.076 -15.995 1.00 32.34 H new ATOM 0 HG2 LYS A 16 12.476 4.964 -16.959 1.00 1.32 H new ATOM 0 HG3 LYS A 16 11.440 3.675 -17.539 1.00 1.32 H new ATOM 0 HD2 LYS A 16 9.795 4.147 -15.768 1.00 41.33 H new ATOM 0 HD3 LYS A 16 10.850 5.362 -15.073 1.00 41.33 H new ATOM 0 HE2 LYS A 16 9.656 5.470 -17.874 1.00 72.13 H new ATOM 0 HE3 LYS A 16 9.053 6.353 -16.487 1.00 72.13 H new ATOM 0 HZ1 LYS A 16 10.400 7.862 -17.605 1.00 3.03 H new ATOM 0 HZ2 LYS A 16 11.398 7.318 -16.343 1.00 3.03 H new ATOM 0 HZ3 LYS A 16 11.618 6.720 -17.917 1.00 3.03 H new ATOM 111 N SER A 17 11.335 0.492 -17.519 1.00 72.03 N ATOM 112 CA SER A 17 11.710 -0.424 -18.590 1.00 74.02 C ATOM 113 C SER A 17 12.757 0.207 -19.503 1.00 75.02 C ATOM 114 O SER A 17 12.904 1.427 -19.570 1.00 43.43 O ATOM 115 CB SER A 17 10.477 -0.820 -19.406 1.00 24.12 C ATOM 116 OG SER A 17 9.788 0.325 -19.877 1.00 61.21 O ATOM 0 H SER A 17 10.347 0.744 -17.507 1.00 72.03 H new ATOM 0 HA SER A 17 12.140 -1.317 -18.137 1.00 74.02 H new ATOM 0 HB2 SER A 17 10.779 -1.439 -20.250 1.00 24.12 H new ATOM 0 HB3 SER A 17 9.809 -1.423 -18.792 1.00 24.12 H new ATOM 0 HG SER A 17 9.621 0.234 -20.838 1.00 61.21 H new ATOM 122 N PRO A 18 13.502 -0.644 -20.224 1.00 52.00 N ATOM 123 CA PRO A 18 14.548 -0.194 -21.147 1.00 10.31 C ATOM 124 C PRO A 18 13.976 0.501 -22.378 1.00 15.35 C ATOM 125 O PRO A 18 14.718 1.020 -23.211 1.00 65.10 O ATOM 126 CB PRO A 18 15.252 -1.493 -21.546 1.00 3.14 C ATOM 127 CG PRO A 18 14.224 -2.555 -21.357 1.00 4.53 C ATOM 128 CD PRO A 18 13.380 -2.111 -20.194 1.00 61.20 C ATOM 0 HA PRO A 18 15.208 0.541 -20.687 1.00 10.31 H new ATOM 0 HB2 PRO A 18 15.597 -1.455 -22.579 1.00 3.14 H new ATOM 0 HB3 PRO A 18 16.128 -1.675 -20.924 1.00 3.14 H new ATOM 0 HG2 PRO A 18 13.618 -2.676 -22.255 1.00 4.53 H new ATOM 0 HG3 PRO A 18 14.691 -3.519 -21.155 1.00 4.53 H new ATOM 0 HD2 PRO A 18 12.344 -2.430 -20.305 1.00 61.20 H new ATOM 0 HD3 PRO A 18 13.743 -2.525 -19.253 1.00 61.20 H new ATOM 136 N ASP A 19 12.651 0.508 -22.485 1.00 5.31 N ATOM 137 CA ASP A 19 11.979 1.141 -23.614 1.00 2.44 C ATOM 138 C ASP A 19 11.559 2.566 -23.266 1.00 42.23 C ATOM 139 O ASP A 19 11.475 3.429 -24.139 1.00 12.53 O ATOM 140 CB ASP A 19 10.756 0.323 -24.030 1.00 42.15 C ATOM 141 CG ASP A 19 10.270 0.677 -25.422 1.00 53.20 C ATOM 142 OD1 ASP A 19 10.921 1.512 -26.084 1.00 40.41 O ATOM 143 OD2 ASP A 19 9.238 0.118 -25.849 1.00 41.44 O ATOM 0 H ASP A 19 12.022 0.083 -21.804 1.00 5.31 H new ATOM 0 HA ASP A 19 12.680 1.181 -24.447 1.00 2.44 H new ATOM 0 HB2 ASP A 19 11.002 -0.738 -23.993 1.00 42.15 H new ATOM 0 HB3 ASP A 19 9.951 0.488 -23.314 1.00 42.15 H new ATOM 148 N GLY A 20 11.296 2.805 -21.985 1.00 34.40 N ATOM 149 CA GLY A 20 10.886 4.126 -21.545 1.00 61.42 C ATOM 150 C GLY A 20 9.610 4.095 -20.728 1.00 20.13 C ATOM 151 O GLY A 20 9.080 5.141 -20.352 1.00 70.35 O ATOM 0 H GLY A 20 11.360 2.107 -21.244 1.00 34.40 H new ATOM 0 HA2 GLY A 20 11.684 4.571 -20.950 1.00 61.42 H new ATOM 0 HA3 GLY A 20 10.741 4.767 -22.415 1.00 61.42 H new ATOM 155 N ARG A 21 9.114 2.893 -20.452 1.00 64.12 N ATOM 156 CA ARG A 21 7.891 2.730 -19.677 1.00 13.55 C ATOM 157 C ARG A 21 8.204 2.595 -18.189 1.00 72.13 C ATOM 158 O ARG A 21 9.305 2.919 -17.743 1.00 32.02 O ATOM 159 CB ARG A 21 7.115 1.504 -20.159 1.00 73.42 C ATOM 160 CG ARG A 21 7.153 1.313 -21.667 1.00 12.23 C ATOM 161 CD ARG A 21 6.460 0.025 -22.083 1.00 41.12 C ATOM 162 NE ARG A 21 5.653 0.202 -23.287 1.00 40.34 N ATOM 163 CZ ARG A 21 4.511 0.880 -23.314 1.00 11.15 C ATOM 164 NH1 ARG A 21 4.044 1.442 -22.207 1.00 62.10 N ATOM 165 NH2 ARG A 21 3.833 0.997 -24.448 1.00 44.34 N ATOM 0 H ARG A 21 9.541 2.017 -20.754 1.00 64.12 H new ATOM 0 HA ARG A 21 7.278 3.619 -19.823 1.00 13.55 H new ATOM 0 HB2 ARG A 21 7.522 0.615 -19.678 1.00 73.42 H new ATOM 0 HB3 ARG A 21 6.077 1.592 -19.839 1.00 73.42 H new ATOM 0 HG2 ARG A 21 6.671 2.161 -22.154 1.00 12.23 H new ATOM 0 HG3 ARG A 21 8.189 1.296 -22.007 1.00 12.23 H new ATOM 0 HD2 ARG A 21 7.208 -0.749 -22.258 1.00 41.12 H new ATOM 0 HD3 ARG A 21 5.825 -0.324 -21.269 1.00 41.12 H new ATOM 0 HE ARG A 21 5.985 -0.218 -24.155 1.00 40.34 H new ATOM 0 HH11 ARG A 21 4.562 1.354 -21.333 1.00 62.10 H new ATOM 0 HH12 ARG A 21 3.167 1.962 -22.230 1.00 62.10 H new ATOM 0 HH21 ARG A 21 4.188 0.566 -25.301 1.00 44.34 H new ATOM 0 HH22 ARG A 21 2.956 1.518 -24.467 1.00 44.34 H new ATOM 179 N THR A 22 7.227 2.114 -17.426 1.00 25.14 N ATOM 180 CA THR A 22 7.398 1.937 -15.989 1.00 75.00 C ATOM 181 C THR A 22 6.734 0.651 -15.511 1.00 74.31 C ATOM 182 O THR A 22 5.553 0.416 -15.771 1.00 42.21 O ATOM 183 CB THR A 22 6.813 3.126 -15.203 1.00 75.24 C ATOM 184 OG1 THR A 22 7.486 4.335 -15.571 1.00 24.24 O ATOM 185 CG2 THR A 22 6.944 2.901 -13.705 1.00 11.24 C ATOM 0 H THR A 22 6.310 1.840 -17.779 1.00 25.14 H new ATOM 0 HA THR A 22 8.470 1.880 -15.803 1.00 75.00 H new ATOM 0 HB THR A 22 5.755 3.211 -15.450 1.00 75.24 H new ATOM 0 HG1 THR A 22 7.107 5.086 -15.068 1.00 24.24 H new ATOM 0 HG21 THR A 22 6.524 3.753 -13.171 1.00 11.24 H new ATOM 0 HG22 THR A 22 6.405 1.996 -13.425 1.00 11.24 H new ATOM 0 HG23 THR A 22 7.997 2.792 -13.444 1.00 11.24 H new ATOM 193 N TYR A 23 7.499 -0.179 -14.811 1.00 35.32 N ATOM 194 CA TYR A 23 6.984 -1.444 -14.298 1.00 2.52 C ATOM 195 C TYR A 23 7.415 -1.660 -12.850 1.00 45.14 C ATOM 196 O TYR A 23 8.563 -1.400 -12.487 1.00 13.20 O ATOM 197 CB TYR A 23 7.470 -2.606 -15.166 1.00 1.35 C ATOM 198 CG TYR A 23 8.913 -2.984 -14.918 1.00 32.52 C ATOM 199 CD1 TYR A 23 9.946 -2.334 -15.581 1.00 22.32 C ATOM 200 CD2 TYR A 23 9.242 -3.992 -14.020 1.00 24.23 C ATOM 201 CE1 TYR A 23 11.265 -2.678 -15.358 1.00 45.21 C ATOM 202 CE2 TYR A 23 10.559 -4.341 -13.790 1.00 21.45 C ATOM 203 CZ TYR A 23 11.567 -3.682 -14.461 1.00 51.45 C ATOM 204 OH TYR A 23 12.880 -4.026 -14.236 1.00 10.33 O ATOM 0 H TYR A 23 8.477 0.001 -14.586 1.00 35.32 H new ATOM 0 HA TYR A 23 5.895 -1.405 -14.332 1.00 2.52 H new ATOM 0 HB2 TYR A 23 6.839 -3.475 -14.982 1.00 1.35 H new ATOM 0 HB3 TYR A 23 7.348 -2.340 -16.216 1.00 1.35 H new ATOM 0 HD1 TYR A 23 9.714 -1.546 -16.283 1.00 22.32 H new ATOM 0 HD2 TYR A 23 8.455 -4.511 -13.493 1.00 24.23 H new ATOM 0 HE1 TYR A 23 12.056 -2.164 -15.883 1.00 45.21 H new ATOM 0 HE2 TYR A 23 10.798 -5.126 -13.088 1.00 21.45 H new ATOM 0 HH TYR A 23 13.019 -4.964 -14.483 1.00 10.33 H new ATOM 214 N TYR A 24 6.488 -2.138 -12.029 1.00 74.20 N ATOM 215 CA TYR A 24 6.769 -2.389 -10.621 1.00 5.45 C ATOM 216 C TYR A 24 7.272 -3.814 -10.410 1.00 54.14 C ATOM 217 O TYR A 24 7.070 -4.686 -11.256 1.00 22.22 O ATOM 218 CB TYR A 24 5.516 -2.148 -9.777 1.00 61.14 C ATOM 219 CG TYR A 24 4.957 -0.749 -9.909 1.00 21.42 C ATOM 220 CD1 TYR A 24 4.326 -0.340 -11.077 1.00 14.53 C ATOM 221 CD2 TYR A 24 5.061 0.163 -8.866 1.00 22.52 C ATOM 222 CE1 TYR A 24 3.814 0.938 -11.202 1.00 30.43 C ATOM 223 CE2 TYR A 24 4.551 1.441 -8.981 1.00 42.14 C ATOM 224 CZ TYR A 24 3.929 1.824 -10.151 1.00 52.02 C ATOM 225 OH TYR A 24 3.421 3.097 -10.271 1.00 12.32 O ATOM 0 H TYR A 24 5.534 -2.360 -12.314 1.00 74.20 H new ATOM 0 HA TYR A 24 7.550 -1.697 -10.305 1.00 5.45 H new ATOM 0 HB2 TYR A 24 4.749 -2.866 -10.068 1.00 61.14 H new ATOM 0 HB3 TYR A 24 5.751 -2.339 -8.730 1.00 61.14 H new ATOM 0 HD1 TYR A 24 4.234 -1.032 -11.901 1.00 14.53 H new ATOM 0 HD2 TYR A 24 5.549 -0.133 -7.949 1.00 22.52 H new ATOM 0 HE1 TYR A 24 3.327 1.241 -12.117 1.00 30.43 H new ATOM 0 HE2 TYR A 24 4.639 2.137 -8.160 1.00 42.14 H new ATOM 0 HH TYR A 24 4.156 3.745 -10.260 1.00 12.32 H new ATOM 235 N TYR A 25 7.926 -4.042 -9.277 1.00 73.42 N ATOM 236 CA TYR A 25 8.459 -5.361 -8.955 1.00 11.41 C ATOM 237 C TYR A 25 8.302 -5.663 -7.468 1.00 31.22 C ATOM 238 O TYR A 25 8.803 -4.929 -6.617 1.00 51.25 O ATOM 239 CB TYR A 25 9.934 -5.448 -9.352 1.00 34.33 C ATOM 240 CG TYR A 25 10.521 -6.833 -9.195 1.00 45.43 C ATOM 241 CD1 TYR A 25 10.820 -7.344 -7.939 1.00 20.34 C ATOM 242 CD2 TYR A 25 10.777 -7.629 -10.305 1.00 24.23 C ATOM 243 CE1 TYR A 25 11.358 -8.608 -7.791 1.00 71.13 C ATOM 244 CE2 TYR A 25 11.314 -8.895 -10.167 1.00 12.23 C ATOM 245 CZ TYR A 25 11.603 -9.380 -8.908 1.00 53.52 C ATOM 246 OH TYR A 25 12.137 -10.640 -8.766 1.00 2.45 O ATOM 0 H TYR A 25 8.100 -3.331 -8.566 1.00 73.42 H new ATOM 0 HA TYR A 25 7.893 -6.102 -9.519 1.00 11.41 H new ATOM 0 HB2 TYR A 25 10.042 -5.132 -10.390 1.00 34.33 H new ATOM 0 HB3 TYR A 25 10.507 -4.748 -8.744 1.00 34.33 H new ATOM 0 HD1 TYR A 25 10.629 -6.743 -7.062 1.00 20.34 H new ATOM 0 HD2 TYR A 25 10.553 -7.252 -11.292 1.00 24.23 H new ATOM 0 HE1 TYR A 25 11.585 -8.990 -6.807 1.00 71.13 H new ATOM 0 HE2 TYR A 25 11.506 -9.501 -11.040 1.00 12.23 H new ATOM 0 HH TYR A 25 12.246 -11.050 -9.649 1.00 2.45 H new ATOM 256 N ASN A 26 7.602 -6.751 -7.163 1.00 25.42 N ATOM 257 CA ASN A 26 7.379 -7.153 -5.779 1.00 15.13 C ATOM 258 C ASN A 26 8.646 -7.748 -5.173 1.00 1.10 C ATOM 259 O ASN A 26 9.089 -8.827 -5.567 1.00 31.42 O ATOM 260 CB ASN A 26 6.237 -8.168 -5.699 1.00 34.12 C ATOM 261 CG ASN A 26 5.674 -8.297 -4.296 1.00 43.52 C ATOM 262 OD1 ASN A 26 6.364 -8.029 -3.312 1.00 51.11 O ATOM 263 ND2 ASN A 26 4.416 -8.708 -4.199 1.00 75.20 N ATOM 0 H ASN A 26 7.180 -7.370 -7.855 1.00 25.42 H new ATOM 0 HA ASN A 26 7.108 -6.265 -5.209 1.00 15.13 H new ATOM 0 HB2 ASN A 26 5.441 -7.869 -6.381 1.00 34.12 H new ATOM 0 HB3 ASN A 26 6.595 -9.141 -6.034 1.00 34.12 H new ATOM 0 HD21 ASN A 26 3.983 -8.813 -3.281 1.00 75.20 H new ATOM 0 HD22 ASN A 26 3.882 -8.919 -5.042 1.00 75.20 H new ATOM 270 N THR A 27 9.226 -7.036 -4.211 1.00 64.35 N ATOM 271 CA THR A 27 10.443 -7.493 -3.551 1.00 51.32 C ATOM 272 C THR A 27 10.121 -8.418 -2.383 1.00 53.04 C ATOM 273 O THR A 27 11.010 -8.816 -1.632 1.00 41.01 O ATOM 274 CB THR A 27 11.281 -6.307 -3.036 1.00 60.31 C ATOM 275 OG1 THR A 27 10.884 -5.969 -1.703 1.00 34.24 O ATOM 276 CG2 THR A 27 11.119 -5.096 -3.942 1.00 13.23 C ATOM 0 H THR A 27 8.873 -6.141 -3.872 1.00 64.35 H new ATOM 0 HA THR A 27 11.020 -8.041 -4.296 1.00 51.32 H new ATOM 0 HB THR A 27 12.330 -6.604 -3.038 1.00 60.31 H new ATOM 0 HG1 THR A 27 9.993 -5.562 -1.720 1.00 34.24 H new ATOM 0 HG21 THR A 27 11.720 -4.272 -3.558 1.00 13.23 H new ATOM 0 HG22 THR A 27 11.450 -5.348 -4.949 1.00 13.23 H new ATOM 0 HG23 THR A 27 10.071 -4.799 -3.969 1.00 13.23 H new ATOM 284 N GLU A 28 8.844 -8.757 -2.238 1.00 15.23 N ATOM 285 CA GLU A 28 8.405 -9.636 -1.160 1.00 43.01 C ATOM 286 C GLU A 28 7.975 -10.994 -1.707 1.00 33.01 C ATOM 287 O GLU A 28 8.147 -12.023 -1.053 1.00 30.21 O ATOM 288 CB GLU A 28 7.250 -8.996 -0.387 1.00 44.42 C ATOM 289 CG GLU A 28 6.513 -9.966 0.521 1.00 44.05 C ATOM 290 CD GLU A 28 7.416 -10.580 1.573 1.00 33.30 C ATOM 291 OE1 GLU A 28 8.211 -9.833 2.181 1.00 63.44 O ATOM 292 OE2 GLU A 28 7.327 -11.807 1.789 1.00 51.11 O ATOM 0 H GLU A 28 8.096 -8.437 -2.853 1.00 15.23 H new ATOM 0 HA GLU A 28 9.246 -9.786 -0.483 1.00 43.01 H new ATOM 0 HB2 GLU A 28 7.638 -8.173 0.213 1.00 44.42 H new ATOM 0 HB3 GLU A 28 6.543 -8.567 -1.097 1.00 44.42 H new ATOM 0 HG2 GLU A 28 5.691 -9.445 1.012 1.00 44.05 H new ATOM 0 HG3 GLU A 28 6.072 -10.760 -0.082 1.00 44.05 H new ATOM 299 N THR A 29 7.412 -10.989 -2.912 1.00 24.14 N ATOM 300 CA THR A 29 6.955 -12.219 -3.547 1.00 1.44 C ATOM 301 C THR A 29 7.670 -12.452 -4.872 1.00 44.44 C ATOM 302 O THR A 29 7.433 -13.452 -5.551 1.00 3.54 O ATOM 303 CB THR A 29 5.435 -12.191 -3.794 1.00 61.23 C ATOM 304 OG1 THR A 29 4.893 -13.510 -3.662 1.00 64.24 O ATOM 305 CG2 THR A 29 5.122 -11.645 -5.179 1.00 62.23 C ATOM 0 H THR A 29 7.262 -10.147 -3.467 1.00 24.14 H new ATOM 0 HA THR A 29 7.190 -13.035 -2.863 1.00 1.44 H new ATOM 0 HB THR A 29 4.980 -11.536 -3.051 1.00 61.23 H new ATOM 0 HG1 THR A 29 3.926 -13.484 -3.819 1.00 64.24 H new ATOM 0 HG21 THR A 29 4.043 -11.635 -5.331 1.00 62.23 H new ATOM 0 HG22 THR A 29 5.510 -10.630 -5.266 1.00 62.23 H new ATOM 0 HG23 THR A 29 5.588 -12.278 -5.934 1.00 62.23 H new ATOM 313 N LYS A 30 8.548 -11.523 -5.237 1.00 50.01 N ATOM 314 CA LYS A 30 9.301 -11.627 -6.481 1.00 74.45 C ATOM 315 C LYS A 30 8.364 -11.630 -7.685 1.00 71.33 C ATOM 316 O LYS A 30 8.240 -12.636 -8.384 1.00 23.03 O ATOM 317 CB LYS A 30 10.152 -12.899 -6.481 1.00 61.14 C ATOM 318 CG LYS A 30 11.244 -12.900 -5.426 1.00 2.32 C ATOM 319 CD LYS A 30 10.777 -13.561 -4.140 1.00 71.32 C ATOM 320 CE LYS A 30 11.808 -13.416 -3.032 1.00 2.12 C ATOM 321 NZ LYS A 30 13.087 -14.099 -3.371 1.00 43.32 N ATOM 0 H LYS A 30 8.755 -10.689 -4.688 1.00 50.01 H new ATOM 0 HA LYS A 30 9.956 -10.759 -6.554 1.00 74.45 H new ATOM 0 HB2 LYS A 30 9.503 -13.760 -6.321 1.00 61.14 H new ATOM 0 HB3 LYS A 30 10.608 -13.021 -7.464 1.00 61.14 H new ATOM 0 HG2 LYS A 30 12.120 -13.424 -5.808 1.00 2.32 H new ATOM 0 HG3 LYS A 30 11.551 -11.875 -5.218 1.00 2.32 H new ATOM 0 HD2 LYS A 30 9.835 -13.115 -3.822 1.00 71.32 H new ATOM 0 HD3 LYS A 30 10.584 -14.618 -4.322 1.00 71.32 H new ATOM 0 HE2 LYS A 30 11.998 -12.358 -2.849 1.00 2.12 H new ATOM 0 HE3 LYS A 30 11.408 -13.832 -2.107 1.00 2.12 H new ATOM 0 HZ1 LYS A 30 13.727 -14.065 -2.552 1.00 43.32 H new ATOM 0 HZ2 LYS A 30 12.896 -15.091 -3.620 1.00 43.32 H new ATOM 0 HZ3 LYS A 30 13.533 -13.619 -4.179 1.00 43.32 H new ATOM 335 N GLN A 31 7.708 -10.499 -7.922 1.00 2.31 N ATOM 336 CA GLN A 31 6.784 -10.372 -9.042 1.00 74.03 C ATOM 337 C GLN A 31 7.059 -9.098 -9.834 1.00 12.21 C ATOM 338 O GLN A 31 8.038 -8.396 -9.579 1.00 34.21 O ATOM 339 CB GLN A 31 5.338 -10.373 -8.541 1.00 4.01 C ATOM 340 CG GLN A 31 4.505 -11.520 -9.089 1.00 51.23 C ATOM 341 CD GLN A 31 3.038 -11.163 -9.222 1.00 75.25 C ATOM 342 OE1 GLN A 31 2.264 -11.304 -8.275 1.00 20.32 O ATOM 343 NE2 GLN A 31 2.646 -10.698 -10.403 1.00 11.21 N ATOM 0 H GLN A 31 7.799 -9.657 -7.353 1.00 2.31 H new ATOM 0 HA GLN A 31 6.933 -11.227 -9.701 1.00 74.03 H new ATOM 0 HB2 GLN A 31 5.340 -10.424 -7.452 1.00 4.01 H new ATOM 0 HB3 GLN A 31 4.867 -9.429 -8.815 1.00 4.01 H new ATOM 0 HG2 GLN A 31 4.894 -11.813 -10.064 1.00 51.23 H new ATOM 0 HG3 GLN A 31 4.607 -12.384 -8.433 1.00 51.23 H new ATOM 0 HE21 GLN A 31 3.321 -10.597 -11.161 1.00 11.21 H new ATOM 0 HE22 GLN A 31 1.670 -10.442 -10.552 1.00 11.21 H new ATOM 352 N SER A 32 6.189 -8.805 -10.795 1.00 42.15 N ATOM 353 CA SER A 32 6.341 -7.617 -11.628 1.00 30.15 C ATOM 354 C SER A 32 5.021 -7.253 -12.301 1.00 1.14 C ATOM 355 O SER A 32 4.141 -8.098 -12.467 1.00 14.15 O ATOM 356 CB SER A 32 7.421 -7.845 -12.687 1.00 32.20 C ATOM 357 OG SER A 32 7.322 -9.144 -13.244 1.00 62.42 O ATOM 0 H SER A 32 5.372 -9.374 -11.016 1.00 42.15 H new ATOM 0 HA SER A 32 6.642 -6.789 -10.986 1.00 30.15 H new ATOM 0 HB2 SER A 32 7.324 -7.099 -13.476 1.00 32.20 H new ATOM 0 HB3 SER A 32 8.406 -7.711 -12.241 1.00 32.20 H new ATOM 0 HG SER A 32 8.078 -9.299 -13.848 1.00 62.42 H new ATOM 363 N THR A 33 4.890 -5.988 -12.687 1.00 3.40 N ATOM 364 CA THR A 33 3.679 -5.509 -13.341 1.00 33.42 C ATOM 365 C THR A 33 3.908 -4.154 -14.000 1.00 70.21 C ATOM 366 O THR A 33 4.888 -3.469 -13.708 1.00 63.50 O ATOM 367 CB THR A 33 2.511 -5.391 -12.343 1.00 62.30 C ATOM 368 OG1 THR A 33 1.345 -4.895 -13.010 1.00 22.21 O ATOM 369 CG2 THR A 33 2.875 -4.466 -11.191 1.00 60.34 C ATOM 0 H THR A 33 5.609 -5.276 -12.558 1.00 3.40 H new ATOM 0 HA THR A 33 3.422 -6.242 -14.105 1.00 33.42 H new ATOM 0 HB THR A 33 2.304 -6.383 -11.940 1.00 62.30 H new ATOM 0 HG1 THR A 33 0.570 -4.974 -12.416 1.00 22.21 H new ATOM 0 HG21 THR A 33 2.035 -4.398 -10.499 1.00 60.34 H new ATOM 0 HG22 THR A 33 3.745 -4.862 -10.667 1.00 60.34 H new ATOM 0 HG23 THR A 33 3.106 -3.474 -11.580 1.00 60.34 H new ATOM 377 N TRP A 34 2.998 -3.773 -14.889 1.00 41.01 N ATOM 378 CA TRP A 34 3.102 -2.498 -15.590 1.00 14.25 C ATOM 379 C TRP A 34 2.239 -1.436 -14.917 1.00 4.44 C ATOM 380 O TRP A 34 2.244 -0.273 -15.321 1.00 33.42 O ATOM 381 CB TRP A 34 2.684 -2.660 -17.052 1.00 33.31 C ATOM 382 CG TRP A 34 3.666 -3.446 -17.867 1.00 21.24 C ATOM 383 CD1 TRP A 34 3.496 -4.707 -18.363 1.00 40.14 C ATOM 384 CD2 TRP A 34 4.971 -3.024 -18.277 1.00 2.22 C ATOM 385 NE1 TRP A 34 4.617 -5.094 -19.058 1.00 12.32 N ATOM 386 CE2 TRP A 34 5.536 -4.079 -19.020 1.00 51.33 C ATOM 387 CE3 TRP A 34 5.717 -1.857 -18.090 1.00 52.24 C ATOM 388 CZ2 TRP A 34 6.811 -3.999 -19.574 1.00 72.32 C ATOM 389 CZ3 TRP A 34 6.982 -1.780 -18.641 1.00 1.34 C ATOM 390 CH2 TRP A 34 7.519 -2.845 -19.376 1.00 35.11 C ATOM 0 H TRP A 34 2.180 -4.328 -15.142 1.00 41.01 H new ATOM 0 HA TRP A 34 4.142 -2.174 -15.551 1.00 14.25 H new ATOM 0 HB2 TRP A 34 1.713 -3.153 -17.092 1.00 33.31 H new ATOM 0 HB3 TRP A 34 2.560 -1.673 -17.498 1.00 33.31 H new ATOM 0 HD1 TRP A 34 2.611 -5.311 -18.229 1.00 40.14 H new ATOM 0 HE1 TRP A 34 4.744 -5.991 -19.526 1.00 12.32 H new ATOM 0 HE3 TRP A 34 5.312 -1.030 -17.525 1.00 52.24 H new ATOM 0 HZ2 TRP A 34 7.227 -4.819 -20.140 1.00 72.32 H new ATOM 0 HZ3 TRP A 34 7.567 -0.883 -18.503 1.00 1.34 H new ATOM 0 HH2 TRP A 34 8.511 -2.753 -19.794 1.00 35.11 H new ATOM 401 N GLU A 35 1.501 -1.842 -13.888 1.00 64.45 N ATOM 402 CA GLU A 35 0.634 -0.924 -13.161 1.00 12.32 C ATOM 403 C GLU A 35 1.055 -0.821 -11.698 1.00 30.44 C ATOM 404 O GLU A 35 1.746 -1.696 -11.176 1.00 23.33 O ATOM 405 CB GLU A 35 -0.823 -1.382 -13.253 1.00 31.13 C ATOM 406 CG GLU A 35 -1.005 -2.877 -13.051 1.00 23.13 C ATOM 407 CD GLU A 35 -2.460 -3.301 -13.106 1.00 4.23 C ATOM 408 OE1 GLU A 35 -3.221 -2.926 -12.189 1.00 70.03 O ATOM 409 OE2 GLU A 35 -2.837 -4.007 -14.064 1.00 42.31 O ATOM 0 H GLU A 35 1.487 -2.801 -13.540 1.00 64.45 H new ATOM 0 HA GLU A 35 0.727 0.061 -13.618 1.00 12.32 H new ATOM 0 HB2 GLU A 35 -1.411 -0.849 -12.506 1.00 31.13 H new ATOM 0 HB3 GLU A 35 -1.221 -1.105 -14.229 1.00 31.13 H new ATOM 0 HG2 GLU A 35 -0.445 -3.414 -13.817 1.00 23.13 H new ATOM 0 HG3 GLU A 35 -0.583 -3.164 -12.088 1.00 23.13 H new ATOM 509 N ALA B 4 19.009 -4.223 -13.144 1.00 0.15 N ATOM 510 CA ALA B 4 17.591 -4.109 -12.824 1.00 4.01 C ATOM 511 C ALA B 4 16.892 -5.459 -12.943 1.00 13.43 C ATOM 512 O ALA B 4 17.386 -6.387 -13.582 1.00 24.30 O ATOM 513 CB ALA B 4 16.926 -3.086 -13.732 1.00 42.43 C ATOM 0 HA ALA B 4 17.502 -3.773 -11.791 1.00 4.01 H new ATOM 0 HB1 ALA B 4 15.868 -3.011 -13.482 1.00 42.43 H new ATOM 0 HB2 ALA B 4 17.401 -2.115 -13.595 1.00 42.43 H new ATOM 0 HB3 ALA B 4 17.032 -3.398 -14.771 1.00 42.43 H new ATOM 519 N PRO B 5 15.713 -5.573 -12.313 1.00 1.44 N ATOM 520 CA PRO B 5 14.920 -6.806 -12.333 1.00 44.52 C ATOM 521 C PRO B 5 14.324 -7.088 -13.708 1.00 31.33 C ATOM 522 O PRO B 5 14.353 -6.249 -14.608 1.00 74.01 O ATOM 523 CB PRO B 5 13.811 -6.531 -11.315 1.00 10.10 C ATOM 524 CG PRO B 5 13.682 -5.047 -11.286 1.00 51.03 C ATOM 525 CD PRO B 5 15.063 -4.506 -11.532 1.00 24.40 C ATOM 0 HA PRO B 5 15.523 -7.683 -12.099 1.00 44.52 H new ATOM 0 HB2 PRO B 5 12.875 -7.004 -11.612 1.00 10.10 H new ATOM 0 HB3 PRO B 5 14.069 -6.925 -10.332 1.00 10.10 H new ATOM 0 HG2 PRO B 5 12.986 -4.701 -12.050 1.00 51.03 H new ATOM 0 HG3 PRO B 5 13.295 -4.708 -10.325 1.00 51.03 H new ATOM 0 HD2 PRO B 5 15.034 -3.566 -12.082 1.00 24.40 H new ATOM 0 HD3 PRO B 5 15.591 -4.313 -10.598 1.00 24.40 H new ATOM 533 N PRO B 6 13.769 -8.298 -13.876 1.00 25.04 N ATOM 534 CA PRO B 6 13.154 -8.719 -15.138 1.00 5.30 C ATOM 535 C PRO B 6 11.855 -7.975 -15.426 1.00 12.12 C ATOM 536 O PRO B 6 11.264 -7.367 -14.532 1.00 22.11 O ATOM 537 CB PRO B 6 12.881 -10.209 -14.920 1.00 13.10 C ATOM 538 CG PRO B 6 12.761 -10.360 -13.443 1.00 0.13 C ATOM 539 CD PRO B 6 13.700 -9.348 -12.846 1.00 33.23 C ATOM 0 HA PRO B 6 13.796 -8.511 -15.994 1.00 5.30 H new ATOM 0 HB2 PRO B 6 11.967 -10.522 -15.425 1.00 13.10 H new ATOM 0 HB3 PRO B 6 13.691 -10.822 -15.316 1.00 13.10 H new ATOM 0 HG2 PRO B 6 11.737 -10.184 -13.115 1.00 0.13 H new ATOM 0 HG3 PRO B 6 13.026 -11.370 -13.131 1.00 0.13 H new ATOM 0 HD2 PRO B 6 13.323 -8.959 -11.900 1.00 33.23 H new ATOM 0 HD3 PRO B 6 14.681 -9.779 -12.645 1.00 33.23 H new ATOM 547 N LEU B 7 11.414 -8.027 -16.678 1.00 12.22 N ATOM 548 CA LEU B 7 10.182 -7.358 -17.084 1.00 5.04 C ATOM 549 C LEU B 7 8.969 -8.245 -16.823 1.00 65.30 C ATOM 550 O LEU B 7 9.034 -9.471 -16.920 1.00 12.11 O ATOM 551 CB LEU B 7 10.246 -6.984 -18.566 1.00 24.34 C ATOM 552 CG LEU B 7 10.199 -5.489 -18.884 1.00 32.45 C ATOM 553 CD1 LEU B 7 11.189 -4.728 -18.017 1.00 4.41 C ATOM 554 CD2 LEU B 7 10.483 -5.249 -20.359 1.00 12.30 C ATOM 0 H LEU B 7 11.891 -8.525 -17.430 1.00 12.22 H new ATOM 0 HA LEU B 7 10.078 -6.449 -16.491 1.00 5.04 H new ATOM 0 HB2 LEU B 7 11.165 -7.395 -18.984 1.00 24.34 H new ATOM 0 HB3 LEU B 7 9.416 -7.470 -19.079 1.00 24.34 H new ATOM 0 HG LEU B 7 9.197 -5.121 -18.663 1.00 32.45 H new ATOM 0 HD11 LEU B 7 11.142 -3.666 -18.257 1.00 4.41 H new ATOM 0 HD12 LEU B 7 10.939 -4.874 -16.966 1.00 4.41 H new ATOM 0 HD13 LEU B 7 12.197 -5.098 -18.205 1.00 4.41 H new ATOM 0 HD21 LEU B 7 10.445 -4.180 -20.567 1.00 12.30 H new ATOM 0 HD22 LEU B 7 11.473 -5.632 -20.606 1.00 12.30 H new ATOM 0 HD23 LEU B 7 9.734 -5.763 -20.962 1.00 12.30 H new ATOM 566 N PRO B 8 7.835 -7.613 -16.486 1.00 62.52 N ATOM 567 CA PRO B 8 6.585 -8.326 -16.208 1.00 31.14 C ATOM 568 C PRO B 8 5.981 -8.949 -17.462 1.00 31.14 C ATOM 569 O PRO B 8 6.243 -8.500 -18.577 1.00 40.43 O ATOM 570 CB PRO B 8 5.667 -7.231 -15.659 1.00 52.24 C ATOM 571 CG PRO B 8 6.198 -5.966 -16.239 1.00 44.43 C ATOM 572 CD PRO B 8 7.686 -6.155 -16.352 1.00 11.30 C ATOM 0 HA PRO B 8 6.735 -9.159 -15.522 1.00 31.14 H new ATOM 0 HB2 PRO B 8 4.631 -7.398 -15.954 1.00 52.24 H new ATOM 0 HB3 PRO B 8 5.688 -7.206 -14.569 1.00 52.24 H new ATOM 0 HG2 PRO B 8 5.755 -5.768 -17.215 1.00 44.43 H new ATOM 0 HG3 PRO B 8 5.960 -5.114 -15.602 1.00 44.43 H new ATOM 0 HD2 PRO B 8 8.094 -5.628 -17.215 1.00 11.30 H new ATOM 0 HD3 PRO B 8 8.207 -5.777 -15.472 1.00 11.30 H new