USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 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= -2.28 K(o=-2.2,f=-8.9!) USER MOD Set 1.2: A 29 THR OG1 : rot -82:sc= 0.0586 USER MOD Single : A 11 SER OG : rot 18:sc= 0.523 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=-0.0018) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.809 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= -0.195 USER MOD Single : A 27 THR OG1 : rot -92:sc= 0.0989 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0.458 K(o=0.46,f=-0.28) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.16 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 2.031 -2.598 -1.751 1.00 55.32 N ATOM 9 CA SER A 11 2.858 -3.660 -2.312 1.00 13.32 C ATOM 10 C SER A 11 2.153 -4.336 -3.484 1.00 12.12 C ATOM 11 O SER A 11 2.333 -5.529 -3.726 1.00 21.45 O ATOM 12 CB SER A 11 3.192 -4.696 -1.237 1.00 5.41 C ATOM 13 OG SER A 11 3.309 -4.088 0.038 1.00 32.11 O ATOM 0 HA SER A 11 3.783 -3.213 -2.676 1.00 13.32 H new ATOM 0 HB2 SER A 11 2.415 -5.460 -1.209 1.00 5.41 H new ATOM 0 HB3 SER A 11 4.125 -5.200 -1.490 1.00 5.41 H new ATOM 0 HG SER A 11 2.885 -3.205 0.019 1.00 32.11 H new ATOM 19 N TRP A 12 1.350 -3.564 -4.208 1.00 20.44 N ATOM 20 CA TRP A 12 0.617 -4.088 -5.355 1.00 22.02 C ATOM 21 C TRP A 12 1.472 -4.036 -6.616 1.00 72.24 C ATOM 22 O TRP A 12 1.905 -2.965 -7.042 1.00 4.12 O ATOM 23 CB TRP A 12 -0.674 -3.296 -5.566 1.00 12.02 C ATOM 24 CG TRP A 12 -1.635 -3.411 -4.421 1.00 52.14 C ATOM 25 CD1 TRP A 12 -1.476 -2.903 -3.164 1.00 14.13 C ATOM 26 CD2 TRP A 12 -2.902 -4.078 -4.430 1.00 52.40 C ATOM 27 NE1 TRP A 12 -2.568 -3.214 -2.390 1.00 15.22 N ATOM 28 CE2 TRP A 12 -3.458 -3.933 -3.144 1.00 23.14 C ATOM 29 CE3 TRP A 12 -3.622 -4.781 -5.399 1.00 54.44 C ATOM 30 CZ2 TRP A 12 -4.698 -4.467 -2.804 1.00 61.24 C ATOM 31 CZ3 TRP A 12 -4.853 -5.310 -5.061 1.00 71.31 C ATOM 32 CH2 TRP A 12 -5.381 -5.151 -3.773 1.00 52.21 C ATOM 0 H TRP A 12 1.190 -2.574 -4.021 1.00 20.44 H new ATOM 0 HA TRP A 12 0.367 -5.129 -5.151 1.00 22.02 H new ATOM 0 HB2 TRP A 12 -0.427 -2.246 -5.719 1.00 12.02 H new ATOM 0 HB3 TRP A 12 -1.161 -3.645 -6.476 1.00 12.02 H new ATOM 0 HD1 TRP A 12 -0.618 -2.340 -2.827 1.00 14.13 H new ATOM 0 HE1 TRP A 12 -2.695 -2.952 -1.412 1.00 15.22 H new ATOM 0 HE3 TRP A 12 -3.224 -4.909 -6.395 1.00 54.44 H new ATOM 0 HZ2 TRP A 12 -5.106 -4.346 -1.811 1.00 61.24 H new ATOM 0 HZ3 TRP A 12 -5.418 -5.855 -5.802 1.00 71.31 H new ATOM 0 HH2 TRP A 12 -6.346 -5.577 -3.540 1.00 52.21 H new ATOM 43 N THR A 13 1.711 -5.200 -7.212 1.00 61.34 N ATOM 44 CA THR A 13 2.515 -5.287 -8.425 1.00 72.21 C ATOM 45 C THR A 13 1.637 -5.251 -9.670 1.00 55.15 C ATOM 46 O THR A 13 0.557 -5.841 -9.697 1.00 1.04 O ATOM 47 CB THR A 13 3.363 -6.573 -8.446 1.00 52.11 C ATOM 48 OG1 THR A 13 2.510 -7.722 -8.504 1.00 12.44 O ATOM 49 CG2 THR A 13 4.251 -6.656 -7.214 1.00 11.43 C ATOM 0 H THR A 13 1.359 -6.096 -6.874 1.00 61.34 H new ATOM 0 HA THR A 13 3.179 -4.423 -8.427 1.00 72.21 H new ATOM 0 HB THR A 13 3.998 -6.548 -9.331 1.00 52.11 H new ATOM 0 HG1 THR A 13 3.057 -8.535 -8.519 1.00 12.44 H new ATOM 0 HG21 THR A 13 4.840 -7.572 -7.251 1.00 11.43 H new ATOM 0 HG22 THR A 13 4.920 -5.795 -7.189 1.00 11.43 H new ATOM 0 HG23 THR A 13 3.631 -6.660 -6.318 1.00 11.43 H new ATOM 57 N GLU A 14 2.107 -4.555 -10.701 1.00 21.02 N ATOM 58 CA GLU A 14 1.363 -4.443 -11.950 1.00 14.34 C ATOM 59 C GLU A 14 1.854 -5.465 -12.970 1.00 64.30 C ATOM 60 O GLU A 14 2.964 -5.354 -13.492 1.00 24.24 O ATOM 61 CB GLU A 14 1.495 -3.030 -12.523 1.00 33.13 C ATOM 62 CG GLU A 14 0.215 -2.507 -13.154 1.00 63.31 C ATOM 63 CD GLU A 14 0.469 -1.738 -14.436 1.00 5.12 C ATOM 64 OE1 GLU A 14 1.359 -2.149 -15.209 1.00 24.40 O ATOM 65 OE2 GLU A 14 -0.223 -0.724 -14.665 1.00 44.14 O ATOM 0 H GLU A 14 2.999 -4.061 -10.696 1.00 21.02 H new ATOM 0 HA GLU A 14 0.313 -4.645 -11.737 1.00 14.34 H new ATOM 0 HB2 GLU A 14 1.801 -2.351 -11.727 1.00 33.13 H new ATOM 0 HB3 GLU A 14 2.288 -3.023 -13.271 1.00 33.13 H new ATOM 0 HG2 GLU A 14 -0.451 -3.344 -13.363 1.00 63.31 H new ATOM 0 HG3 GLU A 14 -0.299 -1.860 -12.443 1.00 63.31 H new ATOM 72 N HIS A 15 1.020 -6.462 -13.250 1.00 2.23 N ATOM 73 CA HIS A 15 1.369 -7.505 -14.208 1.00 2.05 C ATOM 74 C HIS A 15 0.236 -7.728 -15.205 1.00 21.25 C ATOM 75 O HIS A 15 -0.915 -7.933 -14.817 1.00 64.04 O ATOM 76 CB HIS A 15 1.687 -8.811 -13.478 1.00 42.33 C ATOM 77 CG HIS A 15 3.130 -9.204 -13.556 1.00 61.34 C ATOM 78 ND1 HIS A 15 3.596 -10.193 -14.397 1.00 40.01 N ATOM 79 CD2 HIS A 15 4.213 -8.735 -12.894 1.00 10.13 C ATOM 80 CE1 HIS A 15 4.903 -10.316 -14.247 1.00 12.01 C ATOM 81 NE2 HIS A 15 5.302 -9.442 -13.340 1.00 70.15 N ATOM 0 H HIS A 15 0.098 -6.569 -12.827 1.00 2.23 H new ATOM 0 HA HIS A 15 2.253 -7.180 -14.757 1.00 2.05 H new ATOM 0 HB2 HIS A 15 1.402 -8.711 -12.431 1.00 42.33 H new ATOM 0 HB3 HIS A 15 1.078 -9.611 -13.899 1.00 42.33 H new ATOM 0 HD2 HIS A 15 4.219 -7.950 -12.152 1.00 10.13 H new ATOM 0 HE1 HIS A 15 5.537 -11.012 -14.776 1.00 12.01 H new ATOM 0 HE2 HIS A 15 6.263 -9.313 -13.023 1.00 70.15 H new ATOM 89 N LYS A 16 0.569 -7.687 -16.490 1.00 50.42 N ATOM 90 CA LYS A 16 -0.419 -7.885 -17.544 1.00 13.43 C ATOM 91 C LYS A 16 -0.386 -9.320 -18.058 1.00 61.13 C ATOM 92 O LYS A 16 0.684 -9.908 -18.218 1.00 0.51 O ATOM 93 CB LYS A 16 -0.167 -6.912 -18.698 1.00 4.12 C ATOM 94 CG LYS A 16 1.272 -6.908 -19.186 1.00 74.23 C ATOM 95 CD LYS A 16 1.412 -6.161 -20.502 1.00 12.11 C ATOM 96 CE LYS A 16 2.384 -6.861 -21.440 1.00 15.24 C ATOM 97 NZ LYS A 16 3.737 -6.242 -21.398 1.00 64.10 N ATOM 0 H LYS A 16 1.517 -7.518 -16.827 1.00 50.42 H new ATOM 0 HA LYS A 16 -1.406 -7.691 -17.123 1.00 13.43 H new ATOM 0 HB2 LYS A 16 -0.823 -7.169 -19.529 1.00 4.12 H new ATOM 0 HB3 LYS A 16 -0.437 -5.905 -18.379 1.00 4.12 H new ATOM 0 HG2 LYS A 16 1.911 -6.445 -18.434 1.00 74.23 H new ATOM 0 HG3 LYS A 16 1.618 -7.934 -19.310 1.00 74.23 H new ATOM 0 HD2 LYS A 16 0.436 -6.080 -20.981 1.00 12.11 H new ATOM 0 HD3 LYS A 16 1.758 -5.145 -20.310 1.00 12.11 H new ATOM 0 HE2 LYS A 16 2.458 -7.914 -21.167 1.00 15.24 H new ATOM 0 HE3 LYS A 16 1.998 -6.822 -22.459 1.00 15.24 H new ATOM 0 HZ1 LYS A 16 4.370 -6.747 -22.050 1.00 64.10 H new ATOM 0 HZ2 LYS A 16 3.671 -5.244 -21.683 1.00 64.10 H new ATOM 0 HZ3 LYS A 16 4.116 -6.302 -20.432 1.00 64.10 H new ATOM 111 N SER A 17 -1.564 -9.879 -18.317 1.00 42.34 N ATOM 112 CA SER A 17 -1.669 -11.246 -18.812 1.00 20.50 C ATOM 113 C SER A 17 -1.000 -11.384 -20.176 1.00 52.34 C ATOM 114 O SER A 17 -0.739 -10.401 -20.870 1.00 3.52 O ATOM 115 CB SER A 17 -3.137 -11.666 -18.907 1.00 13.44 C ATOM 116 OG SER A 17 -3.556 -11.757 -20.257 1.00 45.15 O ATOM 0 H SER A 17 -2.459 -9.406 -18.192 1.00 42.34 H new ATOM 0 HA SER A 17 -1.156 -11.901 -18.107 1.00 20.50 H new ATOM 0 HB2 SER A 17 -3.275 -12.629 -18.415 1.00 13.44 H new ATOM 0 HB3 SER A 17 -3.760 -10.945 -18.378 1.00 13.44 H new ATOM 0 HG SER A 17 -4.497 -12.028 -20.290 1.00 45.15 H new ATOM 122 N PRO A 18 -0.716 -12.633 -20.572 1.00 71.41 N ATOM 123 CA PRO A 18 -0.075 -12.931 -21.856 1.00 43.42 C ATOM 124 C PRO A 18 -0.996 -12.660 -23.041 1.00 31.32 C ATOM 125 O PRO A 18 -0.597 -12.807 -24.196 1.00 43.31 O ATOM 126 CB PRO A 18 0.244 -14.425 -21.756 1.00 54.44 C ATOM 127 CG PRO A 18 -0.750 -14.959 -20.783 1.00 63.34 C ATOM 128 CD PRO A 18 -1.000 -13.853 -19.797 1.00 3.45 C ATOM 0 HA PRO A 18 0.801 -12.305 -22.029 1.00 43.42 H new ATOM 0 HB2 PRO A 18 0.152 -14.915 -22.725 1.00 54.44 H new ATOM 0 HB3 PRO A 18 1.265 -14.590 -21.410 1.00 54.44 H new ATOM 0 HG2 PRO A 18 -1.672 -15.249 -21.287 1.00 63.34 H new ATOM 0 HG3 PRO A 18 -0.367 -15.849 -20.283 1.00 63.34 H new ATOM 0 HD2 PRO A 18 -2.026 -13.866 -19.430 1.00 3.45 H new ATOM 0 HD3 PRO A 18 -0.349 -13.936 -18.926 1.00 3.45 H new ATOM 136 N ASP A 19 -2.230 -12.265 -22.746 1.00 43.15 N ATOM 137 CA ASP A 19 -3.208 -11.972 -23.788 1.00 23.42 C ATOM 138 C ASP A 19 -3.382 -10.467 -23.962 1.00 53.10 C ATOM 139 O ASP A 19 -4.104 -10.014 -24.849 1.00 55.00 O ATOM 140 CB ASP A 19 -4.552 -12.619 -23.450 1.00 53.45 C ATOM 141 CG ASP A 19 -5.527 -12.565 -24.610 1.00 75.21 C ATOM 142 OD1 ASP A 19 -5.092 -12.251 -25.738 1.00 32.11 O ATOM 143 OD2 ASP A 19 -6.726 -12.839 -24.390 1.00 42.50 O ATOM 0 H ASP A 19 -2.577 -12.140 -21.795 1.00 43.15 H new ATOM 0 HA ASP A 19 -2.840 -12.387 -24.726 1.00 23.42 H new ATOM 0 HB2 ASP A 19 -4.390 -13.658 -23.163 1.00 53.45 H new ATOM 0 HB3 ASP A 19 -4.989 -12.114 -22.588 1.00 53.45 H new ATOM 148 N GLY A 20 -2.716 -9.696 -23.108 1.00 30.14 N ATOM 149 CA GLY A 20 -2.812 -8.250 -23.183 1.00 42.02 C ATOM 150 C GLY A 20 -3.845 -7.687 -22.228 1.00 12.31 C ATOM 151 O GLY A 20 -4.729 -6.932 -22.634 1.00 1.44 O ATOM 0 H GLY A 20 -2.111 -10.047 -22.365 1.00 30.14 H new ATOM 0 HA2 GLY A 20 -1.839 -7.812 -22.960 1.00 42.02 H new ATOM 0 HA3 GLY A 20 -3.067 -7.958 -24.202 1.00 42.02 H new ATOM 155 N ARG A 21 -3.736 -8.056 -20.956 1.00 10.42 N ATOM 156 CA ARG A 21 -4.670 -7.584 -19.941 1.00 34.23 C ATOM 157 C ARG A 21 -3.931 -7.167 -18.673 1.00 21.43 C ATOM 158 O ARG A 21 -3.544 -8.009 -17.861 1.00 44.21 O ATOM 159 CB ARG A 21 -5.693 -8.674 -19.613 1.00 2.12 C ATOM 160 CG ARG A 21 -6.925 -8.155 -18.889 1.00 62.34 C ATOM 161 CD ARG A 21 -7.812 -7.338 -19.816 1.00 21.15 C ATOM 162 NE ARG A 21 -9.176 -7.224 -19.307 1.00 10.22 N ATOM 163 CZ ARG A 21 -10.090 -6.415 -19.831 1.00 35.32 C ATOM 164 NH1 ARG A 21 -9.788 -5.654 -20.874 1.00 20.43 N ATOM 165 NH2 ARG A 21 -11.311 -6.367 -19.312 1.00 22.11 N ATOM 0 H ARG A 21 -3.010 -8.680 -20.604 1.00 10.42 H new ATOM 0 HA ARG A 21 -5.191 -6.714 -20.340 1.00 34.23 H new ATOM 0 HB2 ARG A 21 -6.003 -9.160 -20.538 1.00 2.12 H new ATOM 0 HB3 ARG A 21 -5.215 -9.436 -18.998 1.00 2.12 H new ATOM 0 HG2 ARG A 21 -7.492 -8.994 -18.486 1.00 62.34 H new ATOM 0 HG3 ARG A 21 -6.619 -7.541 -18.042 1.00 62.34 H new ATOM 0 HD2 ARG A 21 -7.387 -6.342 -19.940 1.00 21.15 H new ATOM 0 HD3 ARG A 21 -7.830 -7.802 -20.802 1.00 21.15 H new ATOM 0 HE ARG A 21 -9.441 -7.797 -18.506 1.00 10.22 H new ATOM 0 HH11 ARG A 21 -8.851 -5.689 -21.276 1.00 20.43 H new ATOM 0 HH12 ARG A 21 -10.492 -5.034 -21.274 1.00 20.43 H new ATOM 0 HH21 ARG A 21 -11.548 -6.952 -18.510 1.00 22.11 H new ATOM 0 HH22 ARG A 21 -12.012 -5.746 -19.715 1.00 22.11 H new ATOM 179 N THR A 22 -3.737 -5.862 -18.508 1.00 74.45 N ATOM 180 CA THR A 22 -3.043 -5.334 -17.341 1.00 53.41 C ATOM 181 C THR A 22 -3.859 -5.551 -16.072 1.00 3.54 C ATOM 182 O THR A 22 -4.931 -4.970 -15.904 1.00 53.43 O ATOM 183 CB THR A 22 -2.747 -3.830 -17.497 1.00 31.01 C ATOM 184 OG1 THR A 22 -2.277 -3.558 -18.822 1.00 14.11 O ATOM 185 CG2 THR A 22 -1.709 -3.375 -16.482 1.00 14.10 C ATOM 0 H THR A 22 -4.051 -5.151 -19.169 1.00 74.45 H new ATOM 0 HA THR A 22 -2.101 -5.876 -17.261 1.00 53.41 H new ATOM 0 HB THR A 22 -3.671 -3.280 -17.320 1.00 31.01 H new ATOM 0 HG1 THR A 22 -2.093 -2.600 -18.914 1.00 14.11 H new ATOM 0 HG21 THR A 22 -1.516 -2.310 -16.611 1.00 14.10 H new ATOM 0 HG22 THR A 22 -2.082 -3.557 -15.474 1.00 14.10 H new ATOM 0 HG23 THR A 22 -0.784 -3.932 -16.633 1.00 14.10 H new ATOM 193 N TYR A 23 -3.344 -6.389 -15.179 1.00 64.15 N ATOM 194 CA TYR A 23 -4.026 -6.684 -13.925 1.00 5.22 C ATOM 195 C TYR A 23 -3.106 -6.435 -12.733 1.00 42.03 C ATOM 196 O TYR A 23 -1.888 -6.583 -12.833 1.00 64.22 O ATOM 197 CB TYR A 23 -4.513 -8.134 -13.913 1.00 44.22 C ATOM 198 CG TYR A 23 -3.395 -9.149 -13.998 1.00 50.33 C ATOM 199 CD1 TYR A 23 -2.638 -9.473 -12.879 1.00 1.50 C ATOM 200 CD2 TYR A 23 -3.095 -9.783 -15.198 1.00 15.15 C ATOM 201 CE1 TYR A 23 -1.615 -10.399 -12.952 1.00 14.31 C ATOM 202 CE2 TYR A 23 -2.076 -10.711 -15.279 1.00 61.33 C ATOM 203 CZ TYR A 23 -1.339 -11.016 -14.154 1.00 44.41 C ATOM 204 OH TYR A 23 -0.321 -11.939 -14.232 1.00 11.22 O ATOM 0 H TYR A 23 -2.456 -6.876 -15.301 1.00 64.15 H new ATOM 0 HA TYR A 23 -4.885 -6.019 -13.843 1.00 5.22 H new ATOM 0 HB2 TYR A 23 -5.083 -8.309 -13.001 1.00 44.22 H new ATOM 0 HB3 TYR A 23 -5.195 -8.286 -14.749 1.00 44.22 H new ATOM 0 HD1 TYR A 23 -2.853 -8.993 -11.936 1.00 1.50 H new ATOM 0 HD2 TYR A 23 -3.669 -9.546 -16.082 1.00 15.15 H new ATOM 0 HE1 TYR A 23 -1.035 -10.638 -12.073 1.00 14.31 H new ATOM 0 HE2 TYR A 23 -1.857 -11.196 -16.219 1.00 61.33 H new ATOM 0 HH TYR A 23 -0.258 -12.280 -15.148 1.00 11.22 H new ATOM 214 N TYR A 24 -3.698 -6.056 -11.606 1.00 72.53 N ATOM 215 CA TYR A 24 -2.934 -5.785 -10.395 1.00 4.12 C ATOM 216 C TYR A 24 -2.994 -6.969 -9.435 1.00 72.43 C ATOM 217 O TYR A 24 -4.029 -7.623 -9.303 1.00 20.50 O ATOM 218 CB TYR A 24 -3.463 -4.527 -9.704 1.00 2.01 C ATOM 219 CG TYR A 24 -3.510 -3.315 -10.606 1.00 41.34 C ATOM 220 CD1 TYR A 24 -4.545 -3.142 -11.517 1.00 60.43 C ATOM 221 CD2 TYR A 24 -2.519 -2.342 -10.549 1.00 72.41 C ATOM 222 CE1 TYR A 24 -4.592 -2.037 -12.344 1.00 41.14 C ATOM 223 CE2 TYR A 24 -2.559 -1.233 -11.371 1.00 42.02 C ATOM 224 CZ TYR A 24 -3.597 -1.085 -12.267 1.00 41.22 C ATOM 225 OH TYR A 24 -3.639 0.018 -13.089 1.00 12.21 O ATOM 0 H TYR A 24 -4.705 -5.930 -11.506 1.00 72.53 H new ATOM 0 HA TYR A 24 -1.894 -5.625 -10.681 1.00 4.12 H new ATOM 0 HB2 TYR A 24 -4.465 -4.726 -9.324 1.00 2.01 H new ATOM 0 HB3 TYR A 24 -2.834 -4.304 -8.842 1.00 2.01 H new ATOM 0 HD1 TYR A 24 -5.326 -3.885 -11.579 1.00 60.43 H new ATOM 0 HD2 TYR A 24 -1.704 -2.455 -9.850 1.00 72.41 H new ATOM 0 HE1 TYR A 24 -5.403 -1.919 -13.047 1.00 41.14 H new ATOM 0 HE2 TYR A 24 -1.782 -0.486 -11.313 1.00 42.02 H new ATOM 0 HH TYR A 24 -2.865 0.591 -12.907 1.00 12.21 H new ATOM 235 N TYR A 25 -1.878 -7.239 -8.768 1.00 10.13 N ATOM 236 CA TYR A 25 -1.802 -8.345 -7.821 1.00 62.31 C ATOM 237 C TYR A 25 -1.123 -7.909 -6.526 1.00 51.23 C ATOM 238 O TYR A 25 0.031 -7.482 -6.531 1.00 33.13 O ATOM 239 CB TYR A 25 -1.041 -9.520 -8.438 1.00 21.22 C ATOM 240 CG TYR A 25 -0.885 -10.699 -7.503 1.00 54.51 C ATOM 241 CD1 TYR A 25 0.139 -10.735 -6.565 1.00 60.40 C ATOM 242 CD2 TYR A 25 -1.762 -11.775 -7.559 1.00 21.15 C ATOM 243 CE1 TYR A 25 0.286 -11.810 -5.709 1.00 74.13 C ATOM 244 CE2 TYR A 25 -1.624 -12.853 -6.706 1.00 22.11 C ATOM 245 CZ TYR A 25 -0.599 -12.866 -5.783 1.00 64.23 C ATOM 246 OH TYR A 25 -0.457 -13.939 -4.933 1.00 42.12 O ATOM 0 H TYR A 25 -1.013 -6.707 -8.865 1.00 10.13 H new ATOM 0 HA TYR A 25 -2.819 -8.661 -7.588 1.00 62.31 H new ATOM 0 HB2 TYR A 25 -1.562 -9.847 -9.338 1.00 21.22 H new ATOM 0 HB3 TYR A 25 -0.053 -9.180 -8.748 1.00 21.22 H new ATOM 0 HD1 TYR A 25 0.832 -9.909 -6.504 1.00 60.40 H new ATOM 0 HD2 TYR A 25 -2.565 -11.769 -8.281 1.00 21.15 H new ATOM 0 HE1 TYR A 25 1.089 -11.823 -4.987 1.00 74.13 H new ATOM 0 HE2 TYR A 25 -2.315 -13.681 -6.762 1.00 22.11 H new ATOM 0 HH TYR A 25 -1.162 -14.596 -5.114 1.00 42.12 H new ATOM 256 N ASN A 26 -1.849 -8.020 -5.419 1.00 33.03 N ATOM 257 CA ASN A 26 -1.319 -7.637 -4.115 1.00 63.33 C ATOM 258 C ASN A 26 -0.433 -8.740 -3.543 1.00 42.04 C ATOM 259 O ASN A 26 -0.857 -9.889 -3.414 1.00 51.10 O ATOM 260 CB ASN A 26 -2.462 -7.332 -3.146 1.00 11.14 C ATOM 261 CG ASN A 26 -1.972 -6.720 -1.848 1.00 4.23 C ATOM 262 OD1 ASN A 26 -2.341 -7.163 -0.760 1.00 74.55 O ATOM 263 ND2 ASN A 26 -1.135 -5.695 -1.956 1.00 45.34 N ATOM 0 H ASN A 26 -2.806 -8.372 -5.398 1.00 33.03 H new ATOM 0 HA ASN A 26 -0.714 -6.740 -4.246 1.00 63.33 H new ATOM 0 HB2 ASN A 26 -3.167 -6.650 -3.623 1.00 11.14 H new ATOM 0 HB3 ASN A 26 -3.005 -8.252 -2.929 1.00 11.14 H new ATOM 0 HD21 ASN A 26 -0.772 -5.243 -1.117 1.00 45.34 H new ATOM 0 HD22 ASN A 26 -0.855 -5.360 -2.878 1.00 45.34 H new ATOM 270 N THR A 27 0.801 -8.383 -3.201 1.00 42.35 N ATOM 271 CA THR A 27 1.748 -9.341 -2.644 1.00 15.30 C ATOM 272 C THR A 27 1.530 -9.520 -1.146 1.00 32.50 C ATOM 273 O THR A 27 2.074 -10.441 -0.537 1.00 74.22 O ATOM 274 CB THR A 27 3.203 -8.901 -2.891 1.00 21.24 C ATOM 275 OG1 THR A 27 3.538 -7.809 -2.027 1.00 51.24 O ATOM 276 CG2 THR A 27 3.405 -8.489 -4.341 1.00 4.32 C ATOM 0 H THR A 27 1.168 -7.437 -3.300 1.00 42.35 H new ATOM 0 HA THR A 27 1.573 -10.290 -3.150 1.00 15.30 H new ATOM 0 HB THR A 27 3.857 -9.746 -2.676 1.00 21.24 H new ATOM 0 HG1 THR A 27 3.352 -6.962 -2.483 1.00 51.24 H new ATOM 0 HG21 THR A 27 4.440 -8.182 -4.491 1.00 4.32 H new ATOM 0 HG22 THR A 27 3.178 -9.332 -4.994 1.00 4.32 H new ATOM 0 HG23 THR A 27 2.742 -7.657 -4.579 1.00 4.32 H new ATOM 284 N GLU A 28 0.731 -8.635 -0.558 1.00 71.33 N ATOM 285 CA GLU A 28 0.442 -8.698 0.870 1.00 42.23 C ATOM 286 C GLU A 28 -0.713 -9.655 1.150 1.00 64.10 C ATOM 287 O GLU A 28 -0.694 -10.399 2.132 1.00 53.35 O ATOM 288 CB GLU A 28 0.106 -7.305 1.406 1.00 11.30 C ATOM 289 CG GLU A 28 -0.064 -7.258 2.915 1.00 34.32 C ATOM 290 CD GLU A 28 -0.325 -5.856 3.430 1.00 4.01 C ATOM 291 OE1 GLU A 28 0.398 -4.927 3.013 1.00 13.31 O ATOM 292 OE2 GLU A 28 -1.251 -5.688 4.250 1.00 34.33 O ATOM 0 H GLU A 28 0.273 -7.867 -1.048 1.00 71.33 H new ATOM 0 HA GLU A 28 1.331 -9.071 1.379 1.00 42.23 H new ATOM 0 HB2 GLU A 28 0.897 -6.613 1.116 1.00 11.30 H new ATOM 0 HB3 GLU A 28 -0.812 -6.955 0.934 1.00 11.30 H new ATOM 0 HG2 GLU A 28 -0.891 -7.907 3.204 1.00 34.32 H new ATOM 0 HG3 GLU A 28 0.833 -7.654 3.390 1.00 34.32 H new ATOM 299 N THR A 29 -1.718 -9.631 0.281 1.00 51.25 N ATOM 300 CA THR A 29 -2.882 -10.494 0.434 1.00 13.01 C ATOM 301 C THR A 29 -2.857 -11.636 -0.576 1.00 13.34 C ATOM 302 O THR A 29 -3.657 -12.569 -0.494 1.00 3.41 O ATOM 303 CB THR A 29 -4.194 -9.704 0.266 1.00 43.31 C ATOM 304 OG1 THR A 29 -4.311 -9.231 -1.081 1.00 14.45 O ATOM 305 CG2 THR A 29 -4.244 -8.527 1.228 1.00 5.35 C ATOM 0 H THR A 29 -1.749 -9.022 -0.537 1.00 51.25 H new ATOM 0 HA THR A 29 -2.840 -10.904 1.443 1.00 13.01 H new ATOM 0 HB THR A 29 -5.026 -10.371 0.490 1.00 43.31 H new ATOM 0 HG1 THR A 29 -3.796 -8.403 -1.183 1.00 14.45 H new ATOM 0 HG21 THR A 29 -5.179 -7.984 1.091 1.00 5.35 H new ATOM 0 HG22 THR A 29 -4.183 -8.892 2.253 1.00 5.35 H new ATOM 0 HG23 THR A 29 -3.405 -7.860 1.030 1.00 5.35 H new ATOM 313 N LYS A 30 -1.934 -11.557 -1.528 1.00 31.01 N ATOM 314 CA LYS A 30 -1.803 -12.585 -2.554 1.00 4.13 C ATOM 315 C LYS A 30 -3.058 -12.655 -3.418 1.00 4.31 C ATOM 316 O LYS A 30 -3.462 -13.732 -3.853 1.00 72.24 O ATOM 317 CB LYS A 30 -1.538 -13.947 -1.909 1.00 33.33 C ATOM 318 CG LYS A 30 -0.474 -13.911 -0.825 1.00 74.12 C ATOM 319 CD LYS A 30 -1.089 -13.988 0.562 1.00 22.44 C ATOM 320 CE LYS A 30 -0.183 -14.730 1.533 1.00 65.53 C ATOM 321 NZ LYS A 30 -0.482 -16.189 1.567 1.00 53.32 N ATOM 0 H LYS A 30 -1.265 -10.791 -1.611 1.00 31.01 H new ATOM 0 HA LYS A 30 -0.959 -12.321 -3.192 1.00 4.13 H new ATOM 0 HB2 LYS A 30 -2.467 -14.324 -1.482 1.00 33.33 H new ATOM 0 HB3 LYS A 30 -1.233 -14.652 -2.682 1.00 33.33 H new ATOM 0 HG2 LYS A 30 0.217 -14.742 -0.964 1.00 74.12 H new ATOM 0 HG3 LYS A 30 0.108 -12.994 -0.916 1.00 74.12 H new ATOM 0 HD2 LYS A 30 -1.276 -12.981 0.935 1.00 22.44 H new ATOM 0 HD3 LYS A 30 -2.054 -14.492 0.506 1.00 22.44 H new ATOM 0 HE2 LYS A 30 0.858 -14.579 1.246 1.00 65.53 H new ATOM 0 HE3 LYS A 30 -0.302 -14.312 2.532 1.00 65.53 H new ATOM 0 HZ1 LYS A 30 0.157 -16.659 2.240 1.00 53.32 H new ATOM 0 HZ2 LYS A 30 -1.468 -16.335 1.865 1.00 53.32 H new ATOM 0 HZ3 LYS A 30 -0.344 -16.594 0.619 1.00 53.32 H new ATOM 335 N GLN A 31 -3.667 -11.499 -3.663 1.00 31.24 N ATOM 336 CA GLN A 31 -4.876 -11.431 -4.476 1.00 5.22 C ATOM 337 C GLN A 31 -4.605 -10.711 -5.793 1.00 13.43 C ATOM 338 O GLN A 31 -3.542 -10.119 -5.981 1.00 74.24 O ATOM 339 CB GLN A 31 -5.991 -10.717 -3.710 1.00 71.22 C ATOM 340 CG GLN A 31 -6.432 -11.450 -2.454 1.00 21.44 C ATOM 341 CD GLN A 31 -6.595 -12.941 -2.675 1.00 24.44 C ATOM 342 OE1 GLN A 31 -7.324 -13.372 -3.569 1.00 24.25 O ATOM 343 NE2 GLN A 31 -5.914 -13.739 -1.859 1.00 53.32 N ATOM 0 H GLN A 31 -3.344 -10.598 -3.311 1.00 31.24 H new ATOM 0 HA GLN A 31 -5.193 -12.450 -4.698 1.00 5.22 H new ATOM 0 HB2 GLN A 31 -5.651 -9.718 -3.437 1.00 71.22 H new ATOM 0 HB3 GLN A 31 -6.851 -10.592 -4.369 1.00 71.22 H new ATOM 0 HG2 GLN A 31 -5.700 -11.282 -1.664 1.00 21.44 H new ATOM 0 HG3 GLN A 31 -7.377 -11.033 -2.107 1.00 21.44 H new ATOM 0 HE21 GLN A 31 -5.321 -13.339 -1.132 1.00 53.32 H new ATOM 0 HE22 GLN A 31 -5.984 -14.752 -1.960 1.00 53.32 H new ATOM 352 N SER A 32 -5.574 -10.765 -6.701 1.00 73.30 N ATOM 353 CA SER A 32 -5.439 -10.122 -8.002 1.00 52.45 C ATOM 354 C SER A 32 -6.749 -9.459 -8.420 1.00 23.25 C ATOM 355 O SER A 32 -7.829 -9.867 -7.992 1.00 31.22 O ATOM 356 CB SER A 32 -5.012 -11.143 -9.058 1.00 73.14 C ATOM 357 OG SER A 32 -6.130 -11.622 -9.786 1.00 32.12 O ATOM 0 H SER A 32 -6.461 -11.248 -6.559 1.00 73.30 H new ATOM 0 HA SER A 32 -4.672 -9.352 -7.920 1.00 52.45 H new ATOM 0 HB2 SER A 32 -4.297 -10.686 -9.742 1.00 73.14 H new ATOM 0 HB3 SER A 32 -4.503 -11.978 -8.576 1.00 73.14 H new ATOM 0 HG SER A 32 -5.830 -12.272 -10.456 1.00 32.12 H new ATOM 363 N THR A 33 -6.645 -8.433 -9.258 1.00 62.15 N ATOM 364 CA THR A 33 -7.819 -7.712 -9.733 1.00 60.24 C ATOM 365 C THR A 33 -7.546 -7.040 -11.074 1.00 54.11 C ATOM 366 O THR A 33 -6.402 -6.972 -11.523 1.00 54.25 O ATOM 367 CB THR A 33 -8.271 -6.645 -8.719 1.00 40.42 C ATOM 368 OG1 THR A 33 -9.535 -6.100 -9.112 1.00 55.44 O ATOM 369 CG2 THR A 33 -7.243 -5.528 -8.614 1.00 23.51 C ATOM 0 H THR A 33 -5.759 -8.082 -9.622 1.00 62.15 H new ATOM 0 HA THR A 33 -8.614 -8.447 -9.854 1.00 60.24 H new ATOM 0 HB THR A 33 -8.368 -7.121 -7.743 1.00 40.42 H new ATOM 0 HG1 THR A 33 -9.965 -5.680 -8.338 1.00 55.44 H new ATOM 0 HG21 THR A 33 -7.584 -4.786 -7.892 1.00 23.51 H new ATOM 0 HG22 THR A 33 -6.289 -5.941 -8.287 1.00 23.51 H new ATOM 0 HG23 THR A 33 -7.118 -5.055 -9.588 1.00 23.51 H new ATOM 377 N TRP A 34 -8.603 -6.545 -11.708 1.00 12.54 N ATOM 378 CA TRP A 34 -8.477 -5.876 -12.998 1.00 23.41 C ATOM 379 C TRP A 34 -8.510 -4.361 -12.832 1.00 35.10 C ATOM 380 O TRP A 34 -8.122 -3.621 -13.735 1.00 1.23 O ATOM 381 CB TRP A 34 -9.596 -6.324 -13.939 1.00 53.11 C ATOM 382 CG TRP A 34 -9.714 -7.813 -14.056 1.00 32.42 C ATOM 383 CD1 TRP A 34 -10.693 -8.602 -13.523 1.00 32.44 C ATOM 384 CD2 TRP A 34 -8.820 -8.692 -14.748 1.00 35.22 C ATOM 385 NE1 TRP A 34 -10.462 -9.919 -13.841 1.00 42.24 N ATOM 386 CE2 TRP A 34 -9.320 -10.000 -14.593 1.00 63.42 C ATOM 387 CE3 TRP A 34 -7.649 -8.501 -15.485 1.00 25.44 C ATOM 388 CZ2 TRP A 34 -8.686 -11.109 -15.147 1.00 64.05 C ATOM 389 CZ3 TRP A 34 -7.020 -9.603 -16.034 1.00 13.22 C ATOM 390 CH2 TRP A 34 -7.540 -10.893 -15.864 1.00 2.02 C ATOM 0 H TRP A 34 -9.557 -6.594 -11.350 1.00 12.54 H new ATOM 0 HA TRP A 34 -7.516 -6.153 -13.431 1.00 23.41 H new ATOM 0 HB2 TRP A 34 -10.543 -5.919 -13.584 1.00 53.11 H new ATOM 0 HB3 TRP A 34 -9.420 -5.902 -14.928 1.00 53.11 H new ATOM 0 HD1 TRP A 34 -11.527 -8.244 -12.937 1.00 32.44 H new ATOM 0 HE1 TRP A 34 -11.046 -10.708 -13.562 1.00 42.24 H new ATOM 0 HE3 TRP A 34 -7.242 -7.510 -15.624 1.00 25.44 H new ATOM 0 HZ2 TRP A 34 -9.084 -12.104 -15.016 1.00 64.05 H new ATOM 0 HZ3 TRP A 34 -6.112 -9.467 -16.604 1.00 13.22 H new ATOM 0 HH2 TRP A 34 -7.027 -11.733 -16.307 1.00 2.02 H new ATOM 401 N GLU A 35 -8.977 -3.907 -11.673 1.00 32.21 N ATOM 402 CA GLU A 35 -9.061 -2.479 -11.391 1.00 34.02 C ATOM 403 C GLU A 35 -7.889 -2.025 -10.526 1.00 63.05 C ATOM 404 O GLU A 35 -7.382 -2.783 -9.699 1.00 13.23 O ATOM 405 CB GLU A 35 -10.382 -2.152 -10.691 1.00 0.15 C ATOM 406 CG GLU A 35 -10.432 -2.608 -9.242 1.00 72.41 C ATOM 407 CD GLU A 35 -11.850 -2.728 -8.717 1.00 3.21 C ATOM 408 OE1 GLU A 35 -12.765 -2.974 -9.529 1.00 54.24 O ATOM 409 OE2 GLU A 35 -12.043 -2.575 -7.492 1.00 62.44 O ATOM 0 H GLU A 35 -9.303 -4.507 -10.915 1.00 32.21 H new ATOM 0 HA GLU A 35 -9.018 -1.944 -12.340 1.00 34.02 H new ATOM 0 HB2 GLU A 35 -10.548 -1.075 -10.730 1.00 0.15 H new ATOM 0 HB3 GLU A 35 -11.200 -2.620 -11.239 1.00 0.15 H new ATOM 0 HG2 GLU A 35 -9.932 -3.572 -9.151 1.00 72.41 H new ATOM 0 HG3 GLU A 35 -9.878 -1.902 -8.623 1.00 72.41 H new ATOM 416 N LYS A 36 -7.461 -0.783 -10.725 1.00 41.12 N ATOM 417 CA LYS A 36 -6.349 -0.225 -9.965 1.00 64.31 C ATOM 418 C LYS A 36 -6.617 -0.310 -8.466 1.00 33.20 C ATOM 419 O LYS A 36 -7.763 -0.352 -8.018 1.00 32.32 O ATOM 420 CB LYS A 36 -6.107 1.231 -10.369 1.00 31.10 C ATOM 421 CG LYS A 36 -7.348 2.102 -10.274 1.00 44.12 C ATOM 422 CD LYS A 36 -7.186 3.390 -11.065 1.00 34.24 C ATOM 423 CE LYS A 36 -8.336 4.351 -10.804 1.00 50.24 C ATOM 424 NZ LYS A 36 -9.595 3.901 -11.461 1.00 3.23 N ATOM 0 H LYS A 36 -7.868 -0.143 -11.407 1.00 41.12 H new ATOM 0 HA LYS A 36 -5.458 -0.811 -10.191 1.00 64.31 H new ATOM 0 HB2 LYS A 36 -5.328 1.651 -9.732 1.00 31.10 H new ATOM 0 HB3 LYS A 36 -5.732 1.258 -11.392 1.00 31.10 H new ATOM 0 HG2 LYS A 36 -8.211 1.550 -10.648 1.00 44.12 H new ATOM 0 HG3 LYS A 36 -7.549 2.338 -9.229 1.00 44.12 H new ATOM 0 HD2 LYS A 36 -6.243 3.867 -10.797 1.00 34.24 H new ATOM 0 HD3 LYS A 36 -7.136 3.161 -12.129 1.00 34.24 H new ATOM 0 HE2 LYS A 36 -8.499 4.440 -9.730 1.00 50.24 H new ATOM 0 HE3 LYS A 36 -8.070 5.343 -11.169 1.00 50.24 H new ATOM 0 HZ1 LYS A 36 -10.354 4.582 -11.259 1.00 3.23 H new ATOM 0 HZ2 LYS A 36 -9.448 3.841 -12.489 1.00 3.23 H new ATOM 0 HZ3 LYS A 36 -9.863 2.965 -11.094 1.00 3.23 H new ATOM 438 N PRO A 37 -5.537 -0.335 -7.671 1.00 14.42 N ATOM 439 CA PRO A 37 -5.632 -0.412 -6.210 1.00 23.50 C ATOM 440 C PRO A 37 -6.177 0.872 -5.595 1.00 3.00 C ATOM 441 O PRO A 37 -6.600 0.887 -4.439 1.00 5.22 O ATOM 442 CB PRO A 37 -4.183 -0.642 -5.773 1.00 2.22 C ATOM 443 CG PRO A 37 -3.360 -0.064 -6.872 1.00 5.34 C ATOM 444 CD PRO A 37 -4.141 -0.288 -8.136 1.00 53.45 C ATOM 0 HA PRO A 37 -6.319 -1.194 -5.887 1.00 23.50 H new ATOM 0 HB2 PRO A 37 -3.974 -0.152 -4.822 1.00 2.22 H new ATOM 0 HB3 PRO A 37 -3.974 -1.703 -5.638 1.00 2.22 H new ATOM 0 HG2 PRO A 37 -3.180 0.998 -6.708 1.00 5.34 H new ATOM 0 HG3 PRO A 37 -2.385 -0.548 -6.925 1.00 5.34 H new ATOM 0 HD2 PRO A 37 -3.983 0.517 -8.854 1.00 53.45 H new ATOM 0 HD3 PRO A 37 -3.850 -1.216 -8.629 1.00 53.45 H new