USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 209 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= -1.64 K(o=-1.1,f=-7.7!) USER MOD Set 1.2: A 29 THR OG1 : rot -80:sc= 0.528 USER MOD Single : A 11 SER OG : rot 34:sc= 0.192 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= -0.0447 (180deg=-0.283) USER MOD Single : A 17 SER OG : rot -75:sc= 0.902 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 -138:sc= 0.229 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0557 USER MOD Single : A 27 THR OG1 : rot -175:sc= -0.66 USER MOD Single : A 30 LYS NZ :NH3+ -112:sc= 0.731 (180deg=-0.159) USER MOD Single : A 31 GLN : amide:sc= -0.0345 K(o=-0.035,f=-1.2) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.179 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 1.939 -2.736 -1.614 1.00 12.23 N ATOM 9 CA SER A 11 2.682 -3.886 -2.114 1.00 24.22 C ATOM 10 C SER A 11 1.959 -4.529 -3.293 1.00 64.43 C ATOM 11 O SER A 11 2.024 -5.743 -3.488 1.00 65.10 O ATOM 12 CB SER A 11 2.881 -4.916 -1.000 1.00 14.34 C ATOM 13 OG SER A 11 3.389 -4.305 0.174 1.00 34.41 O ATOM 0 HA SER A 11 3.657 -3.537 -2.454 1.00 24.22 H new ATOM 0 HB2 SER A 11 1.932 -5.405 -0.778 1.00 14.34 H new ATOM 0 HB3 SER A 11 3.568 -5.692 -1.336 1.00 14.34 H new ATOM 0 HG SER A 11 3.022 -3.400 0.257 1.00 34.41 H new ATOM 19 N TRP A 12 1.271 -3.707 -4.076 1.00 40.15 N ATOM 20 CA TRP A 12 0.535 -4.195 -5.237 1.00 40.44 C ATOM 21 C TRP A 12 1.402 -4.149 -6.491 1.00 4.45 C ATOM 22 O TRP A 12 1.855 -3.081 -6.906 1.00 25.51 O ATOM 23 CB TRP A 12 -0.733 -3.365 -5.449 1.00 25.12 C ATOM 24 CG TRP A 12 -1.715 -3.485 -4.323 1.00 52.34 C ATOM 25 CD1 TRP A 12 -1.559 -3.025 -3.047 1.00 13.01 C ATOM 26 CD2 TRP A 12 -3.004 -4.106 -4.374 1.00 30.24 C ATOM 27 NE1 TRP A 12 -2.674 -3.323 -2.300 1.00 62.34 N ATOM 28 CE2 TRP A 12 -3.575 -3.986 -3.091 1.00 41.44 C ATOM 29 CE3 TRP A 12 -3.732 -4.751 -5.377 1.00 53.10 C ATOM 30 CZ2 TRP A 12 -4.838 -4.487 -2.789 1.00 70.32 C ATOM 31 CZ3 TRP A 12 -4.986 -5.248 -5.075 1.00 64.43 C ATOM 32 CH2 TRP A 12 -5.529 -5.114 -3.791 1.00 3.14 C ATOM 0 H TRP A 12 1.207 -2.700 -3.929 1.00 40.15 H new ATOM 0 HA TRP A 12 0.256 -5.232 -5.049 1.00 40.44 H new ATOM 0 HB2 TRP A 12 -0.457 -2.318 -5.571 1.00 25.12 H new ATOM 0 HB3 TRP A 12 -1.213 -3.678 -6.376 1.00 25.12 H new ATOM 0 HD1 TRP A 12 -0.688 -2.504 -2.679 1.00 13.01 H new ATOM 0 HE1 TRP A 12 -2.809 -3.089 -1.316 1.00 62.34 H new ATOM 0 HE3 TRP A 12 -3.322 -4.859 -6.370 1.00 53.10 H new ATOM 0 HZ2 TRP A 12 -5.258 -4.385 -1.799 1.00 70.32 H new ATOM 0 HZ3 TRP A 12 -5.557 -5.749 -5.843 1.00 64.43 H new ATOM 0 HH2 TRP A 12 -6.512 -5.513 -3.587 1.00 3.14 H new ATOM 43 N THR A 13 1.631 -5.313 -7.090 1.00 54.14 N ATOM 44 CA THR A 13 2.445 -5.405 -8.296 1.00 15.02 C ATOM 45 C THR A 13 1.578 -5.355 -9.549 1.00 64.13 C ATOM 46 O THR A 13 0.490 -5.929 -9.585 1.00 44.35 O ATOM 47 CB THR A 13 3.278 -6.700 -8.313 1.00 5.00 C ATOM 48 OG1 THR A 13 2.412 -7.840 -8.322 1.00 64.35 O ATOM 49 CG2 THR A 13 4.200 -6.767 -7.104 1.00 54.52 C ATOM 0 H THR A 13 1.264 -6.206 -6.760 1.00 54.14 H new ATOM 0 HA THR A 13 3.119 -4.548 -8.289 1.00 15.02 H new ATOM 0 HB THR A 13 3.888 -6.701 -9.216 1.00 5.00 H new ATOM 0 HG1 THR A 13 2.950 -8.659 -8.334 1.00 64.35 H new ATOM 0 HG21 THR A 13 4.778 -7.690 -7.138 1.00 54.52 H new ATOM 0 HG22 THR A 13 4.878 -5.914 -7.116 1.00 54.52 H new ATOM 0 HG23 THR A 13 3.605 -6.745 -6.191 1.00 54.52 H new ATOM 57 N GLU A 14 2.069 -4.666 -10.575 1.00 70.30 N ATOM 58 CA GLU A 14 1.338 -4.543 -11.831 1.00 11.54 C ATOM 59 C GLU A 14 1.842 -5.554 -12.856 1.00 44.20 C ATOM 60 O GLU A 14 2.965 -5.446 -13.351 1.00 52.51 O ATOM 61 CB GLU A 14 1.474 -3.124 -12.388 1.00 15.13 C ATOM 62 CG GLU A 14 0.192 -2.586 -13.001 1.00 51.24 C ATOM 63 CD GLU A 14 0.314 -1.136 -13.429 1.00 73.34 C ATOM 64 OE1 GLU A 14 1.394 -0.754 -13.926 1.00 51.12 O ATOM 65 OE2 GLU A 14 -0.670 -0.385 -13.268 1.00 10.55 O ATOM 0 H GLU A 14 2.968 -4.185 -10.561 1.00 70.30 H new ATOM 0 HA GLU A 14 0.286 -4.749 -11.631 1.00 11.54 H new ATOM 0 HB2 GLU A 14 1.792 -2.457 -11.587 1.00 15.13 H new ATOM 0 HB3 GLU A 14 2.260 -3.113 -13.143 1.00 15.13 H new ATOM 0 HG2 GLU A 14 -0.077 -3.194 -13.864 1.00 51.24 H new ATOM 0 HG3 GLU A 14 -0.619 -2.681 -12.279 1.00 51.24 H new ATOM 72 N HIS A 15 1.005 -6.537 -13.170 1.00 22.52 N ATOM 73 CA HIS A 15 1.366 -7.569 -14.136 1.00 55.12 C ATOM 74 C HIS A 15 0.239 -7.789 -15.141 1.00 72.30 C ATOM 75 O HIS A 15 -0.915 -7.991 -14.762 1.00 31.41 O ATOM 76 CB HIS A 15 1.688 -8.880 -13.418 1.00 41.34 C ATOM 77 CG HIS A 15 3.146 -9.224 -13.427 1.00 74.52 C ATOM 78 ND1 HIS A 15 3.939 -9.170 -12.300 1.00 75.54 N ATOM 79 CD2 HIS A 15 3.953 -9.631 -14.434 1.00 60.35 C ATOM 80 CE1 HIS A 15 5.171 -9.527 -12.614 1.00 60.55 C ATOM 81 NE2 HIS A 15 5.206 -9.813 -13.904 1.00 5.33 N ATOM 0 H HIS A 15 0.072 -6.641 -12.770 1.00 22.52 H new ATOM 0 HA HIS A 15 2.251 -7.233 -14.676 1.00 55.12 H new ATOM 0 HB2 HIS A 15 1.345 -8.813 -12.386 1.00 41.34 H new ATOM 0 HB3 HIS A 15 1.129 -9.689 -13.888 1.00 41.34 H new ATOM 0 HD2 HIS A 15 3.665 -9.784 -15.463 1.00 60.35 H new ATOM 0 HE1 HIS A 15 6.008 -9.577 -11.933 1.00 60.55 H new ATOM 0 HE2 HIS A 15 6.030 -10.119 -14.421 1.00 5.33 H new ATOM 89 N LYS A 16 0.581 -7.748 -16.424 1.00 74.24 N ATOM 90 CA LYS A 16 -0.401 -7.944 -17.485 1.00 1.23 C ATOM 91 C LYS A 16 -0.366 -9.379 -18.001 1.00 10.24 C ATOM 92 O LYS A 16 0.704 -9.970 -18.146 1.00 73.31 O ATOM 93 CB LYS A 16 -0.139 -6.970 -18.636 1.00 71.21 C ATOM 94 CG LYS A 16 1.280 -7.032 -19.174 1.00 71.11 C ATOM 95 CD LYS A 16 1.350 -6.561 -20.617 1.00 42.10 C ATOM 96 CE LYS A 16 0.884 -5.120 -20.756 1.00 40.21 C ATOM 97 NZ LYS A 16 1.671 -4.196 -19.892 1.00 72.54 N ATOM 0 H LYS A 16 1.531 -7.581 -16.755 1.00 74.24 H new ATOM 0 HA LYS A 16 -1.390 -7.750 -17.071 1.00 1.23 H new ATOM 0 HB2 LYS A 16 -0.836 -7.183 -19.447 1.00 71.21 H new ATOM 0 HB3 LYS A 16 -0.346 -5.955 -18.296 1.00 71.21 H new ATOM 0 HG2 LYS A 16 1.932 -6.414 -18.556 1.00 71.11 H new ATOM 0 HG3 LYS A 16 1.652 -8.054 -19.105 1.00 71.11 H new ATOM 0 HD2 LYS A 16 2.374 -6.650 -20.981 1.00 42.10 H new ATOM 0 HD3 LYS A 16 0.732 -7.206 -21.242 1.00 42.10 H new ATOM 0 HE2 LYS A 16 0.973 -4.808 -21.797 1.00 40.21 H new ATOM 0 HE3 LYS A 16 -0.172 -5.053 -20.493 1.00 40.21 H new ATOM 0 HZ1 LYS A 16 1.480 -3.213 -20.171 1.00 72.54 H new ATOM 0 HZ2 LYS A 16 1.397 -4.333 -18.898 1.00 72.54 H new ATOM 0 HZ3 LYS A 16 2.685 -4.397 -20.003 1.00 72.54 H new ATOM 111 N SER A 17 -1.542 -9.932 -18.277 1.00 35.42 N ATOM 112 CA SER A 17 -1.646 -11.299 -18.774 1.00 72.15 C ATOM 113 C SER A 17 -0.966 -11.436 -20.133 1.00 45.40 C ATOM 114 O SER A 17 -0.693 -10.452 -20.821 1.00 54.24 O ATOM 115 CB SER A 17 -3.114 -11.715 -18.883 1.00 15.11 C ATOM 116 OG SER A 17 -3.482 -11.942 -20.233 1.00 22.15 O ATOM 0 H SER A 17 -2.436 -9.455 -18.165 1.00 35.42 H new ATOM 0 HA SER A 17 -1.141 -11.956 -18.066 1.00 72.15 H new ATOM 0 HB2 SER A 17 -3.283 -12.620 -18.300 1.00 15.11 H new ATOM 0 HB3 SER A 17 -3.748 -10.938 -18.456 1.00 15.11 H new ATOM 0 HG SER A 17 -3.583 -11.083 -20.693 1.00 22.15 H new ATOM 122 N PRO A 18 -0.683 -12.686 -20.529 1.00 52.55 N ATOM 123 CA PRO A 18 -0.031 -12.982 -21.809 1.00 33.15 C ATOM 124 C PRO A 18 -0.941 -12.705 -23.001 1.00 4.43 C ATOM 125 O PRO A 18 -0.535 -12.860 -24.153 1.00 22.34 O ATOM 126 CB PRO A 18 0.280 -14.478 -21.710 1.00 13.42 C ATOM 127 CG PRO A 18 -0.725 -15.011 -20.747 1.00 43.43 C ATOM 128 CD PRO A 18 -0.979 -13.906 -19.760 1.00 11.52 C ATOM 0 HA PRO A 18 0.848 -12.359 -21.972 1.00 33.15 H new ATOM 0 HB2 PRO A 18 0.195 -14.965 -22.681 1.00 13.42 H new ATOM 0 HB3 PRO A 18 1.297 -14.648 -21.356 1.00 13.42 H new ATOM 0 HG2 PRO A 18 -1.644 -15.295 -21.259 1.00 43.43 H new ATOM 0 HG3 PRO A 18 -0.350 -15.903 -20.246 1.00 43.43 H new ATOM 0 HD2 PRO A 18 -2.009 -13.916 -19.403 1.00 11.52 H new ATOM 0 HD3 PRO A 18 -0.337 -13.994 -18.884 1.00 11.52 H new ATOM 136 N ASP A 19 -2.171 -12.293 -22.717 1.00 13.22 N ATOM 137 CA ASP A 19 -3.138 -11.992 -23.766 1.00 51.03 C ATOM 138 C ASP A 19 -3.299 -10.485 -23.942 1.00 24.14 C ATOM 139 O ASP A 19 -4.008 -10.026 -24.836 1.00 2.01 O ATOM 140 CB ASP A 19 -4.491 -12.627 -23.440 1.00 42.04 C ATOM 141 CG ASP A 19 -5.454 -12.569 -24.610 1.00 31.53 C ATOM 142 OD1 ASP A 19 -5.084 -13.037 -25.707 1.00 23.35 O ATOM 143 OD2 ASP A 19 -6.578 -12.056 -24.428 1.00 51.12 O ATOM 0 H ASP A 19 -2.522 -12.160 -21.769 1.00 13.22 H new ATOM 0 HA ASP A 19 -2.764 -12.411 -24.700 1.00 51.03 H new ATOM 0 HB2 ASP A 19 -4.341 -13.666 -23.148 1.00 42.04 H new ATOM 0 HB3 ASP A 19 -4.932 -12.116 -22.584 1.00 42.04 H new ATOM 148 N GLY A 20 -2.635 -9.720 -23.080 1.00 40.00 N ATOM 149 CA GLY A 20 -2.718 -8.273 -23.156 1.00 33.11 C ATOM 150 C GLY A 20 -3.760 -7.702 -22.214 1.00 62.22 C ATOM 151 O GLY A 20 -4.632 -6.940 -22.631 1.00 74.43 O ATOM 0 H GLY A 20 -2.042 -10.077 -22.331 1.00 40.00 H new ATOM 0 HA2 GLY A 20 -1.745 -7.843 -22.920 1.00 33.11 H new ATOM 0 HA3 GLY A 20 -2.957 -7.979 -24.178 1.00 33.11 H new ATOM 155 N ARG A 21 -3.670 -8.072 -20.941 1.00 11.12 N ATOM 156 CA ARG A 21 -4.614 -7.594 -19.938 1.00 51.50 C ATOM 157 C ARG A 21 -3.889 -7.194 -18.656 1.00 14.00 C ATOM 158 O ARG A 21 -3.510 -8.046 -17.852 1.00 74.50 O ATOM 159 CB ARG A 21 -5.656 -8.671 -19.633 1.00 32.02 C ATOM 160 CG ARG A 21 -6.892 -8.140 -18.925 1.00 51.02 C ATOM 161 CD ARG A 21 -8.039 -9.137 -18.982 1.00 65.52 C ATOM 162 NE ARG A 21 -8.993 -8.815 -20.040 1.00 4.12 N ATOM 163 CZ ARG A 21 -9.804 -7.764 -20.002 1.00 41.31 C ATOM 164 NH1 ARG A 21 -9.776 -6.938 -18.965 1.00 54.34 N ATOM 165 NH2 ARG A 21 -10.645 -7.537 -21.003 1.00 44.23 N ATOM 0 H ARG A 21 -2.953 -8.701 -20.580 1.00 11.12 H new ATOM 0 HA ARG A 21 -5.118 -6.715 -20.339 1.00 51.50 H new ATOM 0 HB2 ARG A 21 -5.958 -9.147 -20.566 1.00 32.02 H new ATOM 0 HB3 ARG A 21 -5.198 -9.443 -19.015 1.00 32.02 H new ATOM 0 HG2 ARG A 21 -6.651 -7.921 -17.885 1.00 51.02 H new ATOM 0 HG3 ARG A 21 -7.201 -7.202 -19.385 1.00 51.02 H new ATOM 0 HD2 ARG A 21 -7.641 -10.138 -19.146 1.00 65.52 H new ATOM 0 HD3 ARG A 21 -8.554 -9.152 -18.022 1.00 65.52 H new ATOM 0 HE ARG A 21 -9.039 -9.431 -20.852 1.00 4.12 H new ATOM 0 HH11 ARG A 21 -9.130 -7.109 -18.194 1.00 54.34 H new ATOM 0 HH12 ARG A 21 -10.400 -6.132 -18.938 1.00 54.34 H new ATOM 0 HH21 ARG A 21 -10.669 -8.170 -21.802 1.00 44.23 H new ATOM 0 HH22 ARG A 21 -11.268 -6.730 -20.973 1.00 44.23 H new ATOM 179 N THR A 22 -3.699 -5.891 -18.471 1.00 72.21 N ATOM 180 CA THR A 22 -3.019 -5.378 -17.289 1.00 21.43 C ATOM 181 C THR A 22 -3.851 -5.608 -16.032 1.00 72.35 C ATOM 182 O THR A 22 -4.935 -5.043 -15.882 1.00 24.12 O ATOM 183 CB THR A 22 -2.717 -3.874 -17.423 1.00 0.25 C ATOM 184 OG1 THR A 22 -2.235 -3.586 -18.740 1.00 20.22 O ATOM 185 CG2 THR A 22 -1.687 -3.435 -16.393 1.00 3.00 C ATOM 0 H THR A 22 -4.007 -5.172 -19.126 1.00 72.21 H new ATOM 0 HA THR A 22 -2.079 -5.924 -17.204 1.00 21.43 H new ATOM 0 HB THR A 22 -3.641 -3.324 -17.247 1.00 0.25 H new ATOM 0 HG1 THR A 22 -2.047 -2.627 -18.817 1.00 20.22 H new ATOM 0 HG21 THR A 22 -1.490 -2.369 -16.507 1.00 3.00 H new ATOM 0 HG22 THR A 22 -2.070 -3.628 -15.391 1.00 3.00 H new ATOM 0 HG23 THR A 22 -0.763 -3.993 -16.542 1.00 3.00 H new ATOM 193 N TYR A 23 -3.338 -6.440 -15.133 1.00 33.31 N ATOM 194 CA TYR A 23 -4.036 -6.746 -13.890 1.00 22.14 C ATOM 195 C TYR A 23 -3.130 -6.509 -12.685 1.00 35.44 C ATOM 196 O TYR A 23 -1.913 -6.676 -12.766 1.00 33.01 O ATOM 197 CB TYR A 23 -4.524 -8.196 -13.898 1.00 12.35 C ATOM 198 CG TYR A 23 -3.406 -9.211 -13.973 1.00 13.12 C ATOM 199 CD1 TYR A 23 -2.665 -9.542 -12.845 1.00 71.55 C ATOM 200 CD2 TYR A 23 -3.092 -9.839 -15.172 1.00 30.44 C ATOM 201 CE1 TYR A 23 -1.642 -10.469 -12.910 1.00 54.11 C ATOM 202 CE2 TYR A 23 -2.072 -10.768 -15.245 1.00 60.22 C ATOM 203 CZ TYR A 23 -1.350 -11.079 -14.112 1.00 22.11 C ATOM 204 OH TYR A 23 -0.333 -12.004 -14.180 1.00 42.41 O ATOM 0 H TYR A 23 -2.442 -6.915 -15.242 1.00 33.31 H new ATOM 0 HA TYR A 23 -4.896 -6.081 -13.812 1.00 22.14 H new ATOM 0 HB2 TYR A 23 -5.109 -8.378 -12.997 1.00 12.35 H new ATOM 0 HB3 TYR A 23 -5.192 -8.341 -14.747 1.00 12.35 H new ATOM 0 HD1 TYR A 23 -2.892 -9.067 -11.902 1.00 71.55 H new ATOM 0 HD2 TYR A 23 -3.655 -9.597 -16.062 1.00 30.44 H new ATOM 0 HE1 TYR A 23 -1.074 -10.714 -12.025 1.00 54.11 H new ATOM 0 HE2 TYR A 23 -1.841 -11.248 -16.184 1.00 60.22 H new ATOM 0 HH TYR A 23 -0.257 -12.340 -15.097 1.00 42.41 H new ATOM 214 N TYR A 24 -3.734 -6.120 -11.567 1.00 70.31 N ATOM 215 CA TYR A 24 -2.984 -5.858 -10.345 1.00 22.44 C ATOM 216 C TYR A 24 -3.060 -7.049 -9.393 1.00 43.33 C ATOM 217 O TYR A 24 -4.086 -7.723 -9.305 1.00 70.12 O ATOM 218 CB TYR A 24 -3.518 -4.603 -9.652 1.00 61.35 C ATOM 219 CG TYR A 24 -3.551 -3.386 -10.548 1.00 51.42 C ATOM 220 CD1 TYR A 24 -4.578 -3.202 -11.466 1.00 13.12 C ATOM 221 CD2 TYR A 24 -2.555 -2.419 -10.478 1.00 33.43 C ATOM 222 CE1 TYR A 24 -4.613 -2.091 -12.287 1.00 25.32 C ATOM 223 CE2 TYR A 24 -2.582 -1.305 -11.294 1.00 13.04 C ATOM 224 CZ TYR A 24 -3.613 -1.146 -12.197 1.00 4.55 C ATOM 225 OH TYR A 24 -3.642 -0.038 -13.012 1.00 53.50 O ATOM 0 H TYR A 24 -4.741 -5.979 -11.482 1.00 70.31 H new ATOM 0 HA TYR A 24 -1.941 -5.699 -10.617 1.00 22.44 H new ATOM 0 HB2 TYR A 24 -4.525 -4.801 -9.285 1.00 61.35 H new ATOM 0 HB3 TYR A 24 -2.898 -4.387 -8.782 1.00 61.35 H new ATOM 0 HD1 TYR A 24 -5.363 -3.940 -11.539 1.00 13.12 H new ATOM 0 HD2 TYR A 24 -1.746 -2.541 -9.773 1.00 33.43 H new ATOM 0 HE1 TYR A 24 -5.419 -1.964 -12.995 1.00 25.32 H new ATOM 0 HE2 TYR A 24 -1.801 -0.563 -11.226 1.00 13.04 H new ATOM 0 HH TYR A 24 -2.739 0.147 -13.344 1.00 53.50 H new ATOM 235 N TYR A 25 -1.966 -7.300 -8.683 1.00 20.13 N ATOM 236 CA TYR A 25 -1.906 -8.410 -7.739 1.00 12.55 C ATOM 237 C TYR A 25 -1.255 -7.976 -6.429 1.00 3.11 C ATOM 238 O TYR A 25 -0.088 -7.586 -6.402 1.00 55.54 O ATOM 239 CB TYR A 25 -1.130 -9.581 -8.344 1.00 12.52 C ATOM 240 CG TYR A 25 -0.989 -10.761 -7.409 1.00 41.24 C ATOM 241 CD1 TYR A 25 0.020 -10.800 -6.455 1.00 42.02 C ATOM 242 CD2 TYR A 25 -1.866 -11.837 -7.480 1.00 45.42 C ATOM 243 CE1 TYR A 25 0.153 -11.877 -5.600 1.00 43.31 C ATOM 244 CE2 TYR A 25 -1.741 -12.917 -6.628 1.00 42.02 C ATOM 245 CZ TYR A 25 -0.730 -12.933 -5.690 1.00 44.53 C ATOM 246 OH TYR A 25 -0.601 -14.006 -4.839 1.00 72.33 O ATOM 0 H TYR A 25 -1.109 -6.750 -8.743 1.00 20.13 H new ATOM 0 HA TYR A 25 -2.926 -8.730 -7.528 1.00 12.55 H new ATOM 0 HB2 TYR A 25 -1.633 -9.907 -9.254 1.00 12.52 H new ATOM 0 HB3 TYR A 25 -0.137 -9.237 -8.634 1.00 12.52 H new ATOM 0 HD1 TYR A 25 0.712 -9.974 -6.380 1.00 42.02 H new ATOM 0 HD2 TYR A 25 -2.658 -11.828 -8.214 1.00 45.42 H new ATOM 0 HE1 TYR A 25 0.944 -11.892 -4.865 1.00 43.31 H new ATOM 0 HE2 TYR A 25 -2.431 -13.745 -6.696 1.00 42.02 H new ATOM 0 HH TYR A 25 -1.302 -14.663 -5.032 1.00 72.33 H new ATOM 256 N ASN A 26 -2.018 -8.048 -5.343 1.00 73.44 N ATOM 257 CA ASN A 26 -1.517 -7.664 -4.029 1.00 43.31 C ATOM 258 C ASN A 26 -0.675 -8.781 -3.420 1.00 13.05 C ATOM 259 O ASN A 26 -1.132 -9.917 -3.288 1.00 32.01 O ATOM 260 CB ASN A 26 -2.680 -7.320 -3.097 1.00 12.31 C ATOM 261 CG ASN A 26 -2.210 -6.786 -1.758 1.00 24.24 C ATOM 262 OD1 ASN A 26 -2.670 -7.227 -0.705 1.00 32.54 O ATOM 263 ND2 ASN A 26 -1.288 -5.831 -1.792 1.00 65.22 N ATOM 0 H ASN A 26 -2.986 -8.369 -5.348 1.00 73.44 H new ATOM 0 HA ASN A 26 -0.886 -6.784 -4.151 1.00 43.31 H new ATOM 0 HB2 ASN A 26 -3.319 -6.579 -3.577 1.00 12.31 H new ATOM 0 HB3 ASN A 26 -3.289 -8.210 -2.937 1.00 12.31 H new ATOM 0 HD21 ASN A 26 -0.933 -5.433 -0.922 1.00 65.22 H new ATOM 0 HD22 ASN A 26 -0.934 -5.495 -2.688 1.00 65.22 H new ATOM 270 N THR A 27 0.558 -8.451 -3.048 1.00 53.40 N ATOM 271 CA THR A 27 1.464 -9.425 -2.453 1.00 14.10 C ATOM 272 C THR A 27 1.188 -9.594 -0.963 1.00 74.24 C ATOM 273 O THR A 27 1.655 -10.547 -0.341 1.00 44.01 O ATOM 274 CB THR A 27 2.936 -9.015 -2.647 1.00 73.24 C ATOM 275 OG1 THR A 27 3.260 -7.926 -1.777 1.00 1.33 O ATOM 276 CG2 THR A 27 3.199 -8.614 -4.091 1.00 5.53 C ATOM 0 H THR A 27 0.952 -7.516 -3.149 1.00 53.40 H new ATOM 0 HA THR A 27 1.288 -10.372 -2.962 1.00 14.10 H new ATOM 0 HB THR A 27 3.565 -9.872 -2.404 1.00 73.24 H new ATOM 0 HG1 THR A 27 4.173 -7.620 -1.962 1.00 1.33 H new ATOM 0 HG21 THR A 27 4.245 -8.328 -4.205 1.00 5.53 H new ATOM 0 HG22 THR A 27 2.979 -9.455 -4.748 1.00 5.53 H new ATOM 0 HG23 THR A 27 2.562 -7.770 -4.356 1.00 5.53 H new ATOM 284 N GLU A 28 0.425 -8.664 -0.398 1.00 55.10 N ATOM 285 CA GLU A 28 0.087 -8.712 1.020 1.00 50.33 C ATOM 286 C GLU A 28 -1.057 -9.689 1.274 1.00 61.20 C ATOM 287 O GLU A 28 -1.045 -10.437 2.253 1.00 40.33 O ATOM 288 CB GLU A 28 -0.297 -7.318 1.523 1.00 61.54 C ATOM 289 CG GLU A 28 -0.253 -7.184 3.035 1.00 2.15 C ATOM 290 CD GLU A 28 1.152 -7.315 3.592 1.00 14.11 C ATOM 291 OE1 GLU A 28 2.053 -6.604 3.100 1.00 71.24 O ATOM 292 OE2 GLU A 28 1.350 -8.128 4.519 1.00 14.52 O ATOM 0 H GLU A 28 0.029 -7.869 -0.900 1.00 55.10 H new ATOM 0 HA GLU A 28 0.965 -9.058 1.565 1.00 50.33 H new ATOM 0 HB2 GLU A 28 0.377 -6.583 1.082 1.00 61.54 H new ATOM 0 HB3 GLU A 28 -1.302 -7.079 1.174 1.00 61.54 H new ATOM 0 HG2 GLU A 28 -0.665 -6.217 3.322 1.00 2.15 H new ATOM 0 HG3 GLU A 28 -0.890 -7.947 3.482 1.00 2.15 H new ATOM 299 N THR A 29 -2.046 -9.678 0.386 1.00 41.24 N ATOM 300 CA THR A 29 -3.198 -10.561 0.513 1.00 13.23 C ATOM 301 C THR A 29 -3.148 -11.683 -0.517 1.00 21.21 C ATOM 302 O THR A 29 -3.982 -12.589 -0.506 1.00 12.44 O ATOM 303 CB THR A 29 -4.520 -9.787 0.348 1.00 0.05 C ATOM 304 OG1 THR A 29 -4.641 -9.305 -0.995 1.00 34.44 O ATOM 305 CG2 THR A 29 -4.588 -8.618 1.320 1.00 65.22 C ATOM 0 H THR A 29 -2.072 -9.066 -0.430 1.00 41.24 H new ATOM 0 HA THR A 29 -3.158 -10.989 1.515 1.00 13.23 H new ATOM 0 HB THR A 29 -5.343 -10.468 0.565 1.00 0.05 H new ATOM 0 HG1 THR A 29 -4.113 -8.486 -1.097 1.00 34.44 H new ATOM 0 HG21 THR A 29 -5.530 -8.087 1.185 1.00 65.22 H new ATOM 0 HG22 THR A 29 -4.525 -8.991 2.342 1.00 65.22 H new ATOM 0 HG23 THR A 29 -3.758 -7.938 1.130 1.00 65.22 H new ATOM 313 N LYS A 30 -2.164 -11.619 -1.407 1.00 64.11 N ATOM 314 CA LYS A 30 -2.002 -12.631 -2.444 1.00 71.22 C ATOM 315 C LYS A 30 -3.240 -12.702 -3.332 1.00 71.34 C ATOM 316 O LYS A 30 -3.641 -13.781 -3.768 1.00 22.55 O ATOM 317 CB LYS A 30 -1.735 -13.999 -1.813 1.00 61.51 C ATOM 318 CG LYS A 30 -0.492 -14.035 -0.941 1.00 42.20 C ATOM 319 CD LYS A 30 0.757 -14.308 -1.762 1.00 24.44 C ATOM 320 CE LYS A 30 1.975 -14.513 -0.873 1.00 14.34 C ATOM 321 NZ LYS A 30 2.496 -13.223 -0.341 1.00 50.02 N ATOM 0 H LYS A 30 -1.466 -10.876 -1.431 1.00 64.11 H new ATOM 0 HA LYS A 30 -1.149 -12.350 -3.061 1.00 71.22 H new ATOM 0 HB2 LYS A 30 -2.598 -14.287 -1.213 1.00 61.51 H new ATOM 0 HB3 LYS A 30 -1.635 -14.741 -2.605 1.00 61.51 H new ATOM 0 HG2 LYS A 30 -0.385 -13.084 -0.419 1.00 42.20 H new ATOM 0 HG3 LYS A 30 -0.603 -14.806 -0.179 1.00 42.20 H new ATOM 0 HD2 LYS A 30 0.602 -15.193 -2.379 1.00 24.44 H new ATOM 0 HD3 LYS A 30 0.937 -13.474 -2.441 1.00 24.44 H new ATOM 0 HE2 LYS A 30 1.713 -15.169 -0.043 1.00 14.34 H new ATOM 0 HE3 LYS A 30 2.759 -15.015 -1.440 1.00 14.34 H new ATOM 0 HZ1 LYS A 30 3.425 -13.023 -0.763 1.00 50.02 H new ATOM 0 HZ2 LYS A 30 1.835 -12.457 -0.580 1.00 50.02 H new ATOM 0 HZ3 LYS A 30 2.592 -13.287 0.693 1.00 50.02 H new ATOM 335 N GLN A 31 -3.840 -11.546 -3.598 1.00 64.20 N ATOM 336 CA GLN A 31 -5.031 -11.479 -4.435 1.00 54.14 C ATOM 337 C GLN A 31 -4.736 -10.758 -5.746 1.00 65.14 C ATOM 338 O GLN A 31 -3.667 -10.171 -5.916 1.00 10.11 O ATOM 339 CB GLN A 31 -6.163 -10.767 -3.692 1.00 50.12 C ATOM 340 CG GLN A 31 -6.625 -11.499 -2.443 1.00 13.24 C ATOM 341 CD GLN A 31 -7.646 -12.578 -2.743 1.00 33.43 C ATOM 342 OE1 GLN A 31 -7.945 -12.861 -3.903 1.00 61.34 O ATOM 343 NE2 GLN A 31 -8.188 -13.189 -1.695 1.00 53.33 N ATOM 0 H GLN A 31 -3.520 -10.644 -3.246 1.00 64.20 H new ATOM 0 HA GLN A 31 -5.341 -12.499 -4.664 1.00 54.14 H new ATOM 0 HB2 GLN A 31 -5.832 -9.766 -3.415 1.00 50.12 H new ATOM 0 HB3 GLN A 31 -7.010 -10.647 -4.367 1.00 50.12 H new ATOM 0 HG2 GLN A 31 -5.763 -11.947 -1.949 1.00 13.24 H new ATOM 0 HG3 GLN A 31 -7.055 -10.781 -1.744 1.00 13.24 H new ATOM 0 HE21 GLN A 31 -7.911 -12.923 -0.750 1.00 53.33 H new ATOM 0 HE22 GLN A 31 -8.881 -13.924 -1.835 1.00 53.33 H new ATOM 352 N SER A 32 -5.689 -10.807 -6.671 1.00 61.23 N ATOM 353 CA SER A 32 -5.529 -10.162 -7.969 1.00 63.33 C ATOM 354 C SER A 32 -6.831 -9.503 -8.413 1.00 10.45 C ATOM 355 O SER A 32 -7.917 -9.896 -7.986 1.00 74.24 O ATOM 356 CB SER A 32 -5.078 -11.182 -9.017 1.00 20.01 C ATOM 357 OG SER A 32 -6.176 -11.643 -9.786 1.00 3.53 O ATOM 0 H SER A 32 -6.580 -11.287 -6.546 1.00 61.23 H new ATOM 0 HA SER A 32 -4.766 -9.390 -7.871 1.00 63.33 H new ATOM 0 HB2 SER A 32 -4.335 -10.729 -9.673 1.00 20.01 H new ATOM 0 HB3 SER A 32 -4.596 -12.026 -8.524 1.00 20.01 H new ATOM 0 HG SER A 32 -5.861 -12.292 -10.449 1.00 3.53 H new ATOM 363 N THR A 33 -6.714 -8.495 -9.272 1.00 71.11 N ATOM 364 CA THR A 33 -7.880 -7.779 -9.773 1.00 52.22 C ATOM 365 C THR A 33 -7.578 -7.098 -11.103 1.00 62.44 C ATOM 366 O THR A 33 -6.426 -7.038 -11.533 1.00 24.44 O ATOM 367 CB THR A 33 -8.364 -6.719 -8.766 1.00 12.22 C ATOM 368 OG1 THR A 33 -9.619 -6.175 -9.192 1.00 4.05 O ATOM 369 CG2 THR A 33 -7.343 -5.600 -8.624 1.00 63.53 C ATOM 0 H THR A 33 -5.823 -8.156 -9.635 1.00 71.11 H new ATOM 0 HA THR A 33 -8.667 -8.519 -9.917 1.00 52.22 H new ATOM 0 HB THR A 33 -8.488 -7.202 -7.796 1.00 12.22 H new ATOM 0 HG1 THR A 33 -9.921 -5.503 -8.545 1.00 4.05 H new ATOM 0 HG21 THR A 33 -7.707 -4.864 -7.908 1.00 63.53 H new ATOM 0 HG22 THR A 33 -6.398 -6.013 -8.271 1.00 63.53 H new ATOM 0 HG23 THR A 33 -7.191 -5.121 -9.591 1.00 63.53 H new ATOM 377 N TRP A 34 -8.618 -6.587 -11.751 1.00 15.13 N ATOM 378 CA TRP A 34 -8.463 -5.910 -13.033 1.00 50.50 C ATOM 379 C TRP A 34 -8.469 -4.395 -12.853 1.00 71.51 C ATOM 380 O TRP A 34 -8.025 -3.656 -13.731 1.00 33.21 O ATOM 381 CB TRP A 34 -9.580 -6.326 -13.992 1.00 24.12 C ATOM 382 CG TRP A 34 -9.737 -7.812 -14.110 1.00 52.23 C ATOM 383 CD1 TRP A 34 -10.756 -8.571 -13.609 1.00 1.53 C ATOM 384 CD2 TRP A 34 -8.847 -8.718 -14.771 1.00 52.01 C ATOM 385 NE1 TRP A 34 -10.553 -9.894 -13.918 1.00 2.11 N ATOM 386 CE2 TRP A 34 -9.389 -10.011 -14.631 1.00 53.43 C ATOM 387 CE3 TRP A 34 -7.646 -8.563 -15.469 1.00 75.20 C ATOM 388 CZ2 TRP A 34 -8.770 -11.139 -15.163 1.00 10.42 C ATOM 389 CZ3 TRP A 34 -7.033 -9.684 -15.996 1.00 1.24 C ATOM 390 CH2 TRP A 34 -7.595 -10.958 -15.841 1.00 54.22 C ATOM 0 H TRP A 34 -9.578 -6.629 -11.410 1.00 15.13 H new ATOM 0 HA TRP A 34 -7.502 -6.203 -13.456 1.00 50.50 H new ATOM 0 HB2 TRP A 34 -10.521 -5.894 -13.652 1.00 24.12 H new ATOM 0 HB3 TRP A 34 -9.376 -5.910 -14.979 1.00 24.12 H new ATOM 0 HD1 TRP A 34 -11.598 -8.187 -13.052 1.00 1.53 H new ATOM 0 HE1 TRP A 34 -11.169 -10.664 -13.659 1.00 2.11 H new ATOM 0 HE3 TRP A 34 -7.205 -7.585 -15.594 1.00 75.20 H new ATOM 0 HZ2 TRP A 34 -9.202 -12.122 -15.045 1.00 10.42 H new ATOM 0 HZ3 TRP A 34 -6.104 -9.576 -16.537 1.00 1.24 H new ATOM 0 HH2 TRP A 34 -7.091 -11.814 -16.265 1.00 54.22 H new ATOM 401 N GLU A 35 -8.974 -3.941 -11.710 1.00 73.54 N ATOM 402 CA GLU A 35 -9.038 -2.514 -11.418 1.00 24.45 C ATOM 403 C GLU A 35 -7.828 -2.073 -10.599 1.00 44.44 C ATOM 404 O GLU A 35 -7.209 -2.876 -9.901 1.00 1.22 O ATOM 405 CB GLU A 35 -10.326 -2.183 -10.662 1.00 54.12 C ATOM 406 CG GLU A 35 -11.590 -2.531 -11.432 1.00 5.33 C ATOM 407 CD GLU A 35 -12.851 -2.121 -10.697 1.00 74.23 C ATOM 408 OE1 GLU A 35 -13.300 -2.884 -9.816 1.00 5.41 O ATOM 409 OE2 GLU A 35 -13.391 -1.037 -11.005 1.00 24.34 O ATOM 0 H GLU A 35 -9.344 -4.540 -10.972 1.00 73.54 H new ATOM 0 HA GLU A 35 -9.032 -1.974 -12.365 1.00 24.45 H new ATOM 0 HB2 GLU A 35 -10.329 -2.720 -9.713 1.00 54.12 H new ATOM 0 HB3 GLU A 35 -10.336 -1.119 -10.426 1.00 54.12 H new ATOM 0 HG2 GLU A 35 -11.565 -2.040 -12.405 1.00 5.33 H new ATOM 0 HG3 GLU A 35 -11.614 -3.605 -11.617 1.00 5.33 H new ATOM 416 N LYS A 36 -7.495 -0.790 -10.692 1.00 11.54 N ATOM 417 CA LYS A 36 -6.360 -0.238 -9.961 1.00 32.33 C ATOM 418 C LYS A 36 -6.622 -0.253 -8.458 1.00 63.20 C ATOM 419 O LYS A 36 -7.765 -0.231 -8.002 1.00 53.34 O ATOM 420 CB LYS A 36 -6.074 1.192 -10.425 1.00 70.52 C ATOM 421 CG LYS A 36 -7.265 2.125 -10.291 1.00 20.41 C ATOM 422 CD LYS A 36 -6.973 3.491 -10.888 1.00 70.12 C ATOM 423 CE LYS A 36 -7.345 3.546 -12.362 1.00 64.21 C ATOM 424 NZ LYS A 36 -6.556 4.575 -13.095 1.00 32.02 N ATOM 0 H LYS A 36 -7.995 -0.112 -11.267 1.00 11.54 H new ATOM 0 HA LYS A 36 -5.490 -0.861 -10.167 1.00 32.33 H new ATOM 0 HB2 LYS A 36 -5.242 1.593 -9.846 1.00 70.52 H new ATOM 0 HB3 LYS A 36 -5.756 1.170 -11.467 1.00 70.52 H new ATOM 0 HG2 LYS A 36 -8.130 1.687 -10.789 1.00 20.41 H new ATOM 0 HG3 LYS A 36 -7.525 2.235 -9.238 1.00 20.41 H new ATOM 0 HD2 LYS A 36 -7.529 4.254 -10.343 1.00 70.12 H new ATOM 0 HD3 LYS A 36 -5.914 3.722 -10.770 1.00 70.12 H new ATOM 0 HE2 LYS A 36 -7.178 2.569 -12.815 1.00 64.21 H new ATOM 0 HE3 LYS A 36 -8.408 3.765 -12.460 1.00 64.21 H new ATOM 0 HZ1 LYS A 36 -6.839 4.581 -14.096 1.00 32.02 H new ATOM 0 HZ2 LYS A 36 -6.735 5.511 -12.679 1.00 32.02 H new ATOM 0 HZ3 LYS A 36 -5.543 4.352 -13.023 1.00 32.02 H new ATOM 438 N PRO A 37 -5.538 -0.290 -7.668 1.00 72.52 N ATOM 439 CA PRO A 37 -5.625 -0.307 -6.205 1.00 54.10 C ATOM 440 C PRO A 37 -6.114 1.022 -5.638 1.00 65.04 C ATOM 441 O PRO A 37 -6.543 1.096 -4.487 1.00 3.51 O ATOM 442 CB PRO A 37 -4.184 -0.578 -5.767 1.00 10.12 C ATOM 443 CG PRO A 37 -3.346 -0.078 -6.892 1.00 44.31 C ATOM 444 CD PRO A 37 -4.145 -0.319 -8.143 1.00 4.11 C ATOM 0 HA PRO A 37 -6.340 -1.048 -5.848 1.00 54.10 H new ATOM 0 HB2 PRO A 37 -3.949 -0.060 -4.837 1.00 10.12 H new ATOM 0 HB3 PRO A 37 -4.017 -1.641 -5.591 1.00 10.12 H new ATOM 0 HG2 PRO A 37 -3.122 0.982 -6.770 1.00 44.31 H new ATOM 0 HG3 PRO A 37 -2.392 -0.603 -6.931 1.00 44.31 H new ATOM 0 HD2 PRO A 37 -3.960 0.450 -8.893 1.00 4.11 H new ATOM 0 HD3 PRO A 37 -3.896 -1.276 -8.601 1.00 4.11 H new