USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 337 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 18 MET CE :methyl -137:sc= -3.69! (180deg=-3.1!) USER MOD Set 1.2: A 21 MET CE :methyl -178:sc= -4.28! (180deg=-4.4!) USER MOD Single : A 14 SER OG : rot -100:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.62 K(o=-0.62,f=-5.3!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0203 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 36 THR OG1 : rot -71:sc= 1.29 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -0.0224 K(o=-0.022,f=-1.4) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 54:sc= -0.797 USER MOD Single : A 49 GLN : amide:sc= -1.13 X(o=-1.1,f=-1) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 7 2.132 -14.600 -4.117 1.00 63.03 N ATOM 75 CA ALA A 7 0.868 -15.308 -4.278 1.00 65.25 C ATOM 76 C ALA A 7 0.551 -16.152 -3.048 1.00 41.44 C ATOM 77 O ALA A 7 1.450 -16.707 -2.416 1.00 13.21 O ATOM 78 CB ALA A 7 0.908 -16.181 -5.524 1.00 32.42 C ATOM 0 HA ALA A 7 0.076 -14.567 -4.391 1.00 65.25 H new ATOM 0 HB1 ALA A 7 -0.042 -16.704 -5.632 1.00 32.42 H new ATOM 0 HB2 ALA A 7 1.080 -15.556 -6.401 1.00 32.42 H new ATOM 0 HB3 ALA A 7 1.714 -16.909 -5.433 1.00 32.42 H new ATOM 84 N ASP A 8 -0.731 -16.243 -2.714 1.00 54.13 N ATOM 85 CA ASP A 8 -1.167 -17.019 -1.559 1.00 73.34 C ATOM 86 C ASP A 8 -0.598 -18.434 -1.609 1.00 41.32 C ATOM 87 O ASP A 8 -0.189 -18.928 -2.660 1.00 41.11 O ATOM 88 CB ASP A 8 -2.695 -17.073 -1.501 1.00 43.21 C ATOM 89 CG ASP A 8 -3.257 -16.302 -0.323 1.00 5.12 C ATOM 90 OD1 ASP A 8 -2.634 -15.297 0.080 1.00 0.13 O ATOM 91 OD2 ASP A 8 -4.319 -16.703 0.196 1.00 72.03 O ATOM 0 H ASP A 8 -1.487 -15.789 -3.227 1.00 54.13 H new ATOM 0 HA ASP A 8 -0.794 -16.528 -0.660 1.00 73.34 H new ATOM 0 HB2 ASP A 8 -3.105 -16.668 -2.426 1.00 43.21 H new ATOM 0 HB3 ASP A 8 -3.017 -18.113 -1.438 1.00 43.21 H new ATOM 96 N PRO A 9 -0.569 -19.102 -0.446 1.00 40.44 N ATOM 97 CA PRO A 9 -0.051 -20.468 -0.331 1.00 73.21 C ATOM 98 C PRO A 9 -0.958 -21.490 -1.008 1.00 64.53 C ATOM 99 O PRO A 9 -0.484 -22.478 -1.570 1.00 22.32 O ATOM 100 CB PRO A 9 -0.012 -20.706 1.180 1.00 33.45 C ATOM 101 CG PRO A 9 -1.044 -19.786 1.736 1.00 61.03 C ATOM 102 CD PRO A 9 -1.040 -18.574 0.845 1.00 20.33 C ATOM 0 HA PRO A 9 0.917 -20.580 -0.819 1.00 73.21 H new ATOM 0 HB2 PRO A 9 -0.236 -21.745 1.423 1.00 33.45 H new ATOM 0 HB3 PRO A 9 0.974 -20.488 1.590 1.00 33.45 H new ATOM 0 HG2 PRO A 9 -2.025 -20.260 1.746 1.00 61.03 H new ATOM 0 HG3 PRO A 9 -0.811 -19.514 2.766 1.00 61.03 H new ATOM 0 HD2 PRO A 9 -2.034 -18.134 0.761 1.00 20.33 H new ATOM 0 HD3 PRO A 9 -0.378 -17.797 1.227 1.00 20.33 H new ATOM 110 N ARG A 10 -2.263 -21.247 -0.952 1.00 2.51 N ATOM 111 CA ARG A 10 -3.235 -22.147 -1.559 1.00 53.25 C ATOM 112 C ARG A 10 -3.479 -21.778 -3.020 1.00 30.30 C ATOM 113 O ARG A 10 -4.369 -22.328 -3.670 1.00 15.11 O ATOM 114 CB ARG A 10 -4.554 -22.105 -0.785 1.00 61.40 C ATOM 115 CG ARG A 10 -4.379 -22.215 0.721 1.00 75.41 C ATOM 116 CD ARG A 10 -3.801 -23.565 1.118 1.00 41.45 C ATOM 117 NE ARG A 10 -4.347 -24.043 2.385 1.00 45.11 N ATOM 118 CZ ARG A 10 -3.774 -24.988 3.122 1.00 63.34 C ATOM 119 NH1 ARG A 10 -2.644 -25.553 2.719 1.00 22.32 N ATOM 120 NH2 ARG A 10 -4.331 -25.370 4.264 1.00 71.03 N ATOM 0 H ARG A 10 -2.672 -20.434 -0.492 1.00 2.51 H new ATOM 0 HA ARG A 10 -2.830 -23.158 -1.520 1.00 53.25 H new ATOM 0 HB2 ARG A 10 -5.071 -21.174 -1.015 1.00 61.40 H new ATOM 0 HB3 ARG A 10 -5.193 -22.918 -1.129 1.00 61.40 H new ATOM 0 HG2 ARG A 10 -3.721 -21.419 1.071 1.00 75.41 H new ATOM 0 HG3 ARG A 10 -5.342 -22.072 1.212 1.00 75.41 H new ATOM 0 HD2 ARG A 10 -4.011 -24.294 0.335 1.00 41.45 H new ATOM 0 HD3 ARG A 10 -2.717 -23.486 1.197 1.00 41.45 H new ATOM 0 HE ARG A 10 -5.216 -23.629 2.723 1.00 45.11 H new ATOM 0 HH11 ARG A 10 -2.213 -25.262 1.841 1.00 22.32 H new ATOM 0 HH12 ARG A 10 -2.206 -26.278 3.287 1.00 22.32 H new ATOM 0 HH21 ARG A 10 -5.200 -24.938 4.577 1.00 71.03 H new ATOM 0 HH22 ARG A 10 -3.890 -26.096 4.829 1.00 71.03 H new ATOM 134 N LEU A 11 -2.683 -20.845 -3.530 1.00 11.12 N ATOM 135 CA LEU A 11 -2.812 -20.402 -4.914 1.00 12.12 C ATOM 136 C LEU A 11 -1.568 -20.762 -5.719 1.00 61.21 C ATOM 137 O LEU A 11 -1.665 -21.230 -6.854 1.00 52.52 O ATOM 138 CB LEU A 11 -3.048 -18.891 -4.967 1.00 32.44 C ATOM 139 CG LEU A 11 -2.965 -18.247 -6.351 1.00 21.12 C ATOM 140 CD1 LEU A 11 -4.155 -18.659 -7.204 1.00 25.12 C ATOM 141 CD2 LEU A 11 -2.892 -16.732 -6.230 1.00 40.12 C ATOM 0 H LEU A 11 -1.941 -20.380 -3.006 1.00 11.12 H new ATOM 0 HA LEU A 11 -3.668 -20.913 -5.355 1.00 12.12 H new ATOM 0 HB2 LEU A 11 -4.033 -18.682 -4.550 1.00 32.44 H new ATOM 0 HB3 LEU A 11 -2.318 -18.406 -4.318 1.00 32.44 H new ATOM 0 HG LEU A 11 -2.056 -18.597 -6.840 1.00 21.12 H new ATOM 0 HD11 LEU A 11 -4.079 -18.191 -8.185 1.00 25.12 H new ATOM 0 HD12 LEU A 11 -4.163 -19.743 -7.319 1.00 25.12 H new ATOM 0 HD13 LEU A 11 -5.078 -18.339 -6.720 1.00 25.12 H new ATOM 0 HD21 LEU A 11 -2.833 -16.290 -7.225 1.00 40.12 H new ATOM 0 HD22 LEU A 11 -3.783 -16.364 -5.721 1.00 40.12 H new ATOM 0 HD23 LEU A 11 -2.007 -16.455 -5.657 1.00 40.12 H new ATOM 153 N ILE A 12 -0.400 -20.544 -5.124 1.00 14.43 N ATOM 154 CA ILE A 12 0.863 -20.848 -5.785 1.00 35.54 C ATOM 155 C ILE A 12 0.939 -22.322 -6.171 1.00 2.32 C ATOM 156 O ILE A 12 1.596 -22.684 -7.146 1.00 40.23 O ATOM 157 CB ILE A 12 2.065 -20.501 -4.888 1.00 25.22 C ATOM 158 CG1 ILE A 12 1.991 -21.281 -3.573 1.00 44.14 C ATOM 159 CG2 ILE A 12 2.112 -19.004 -4.620 1.00 72.31 C ATOM 160 CD1 ILE A 12 2.974 -22.429 -3.496 1.00 15.35 C ATOM 0 H ILE A 12 -0.302 -20.158 -4.185 1.00 14.43 H new ATOM 0 HA ILE A 12 0.904 -20.236 -6.686 1.00 35.54 H new ATOM 0 HB ILE A 12 2.980 -20.786 -5.407 1.00 25.22 H new ATOM 0 HG12 ILE A 12 2.176 -20.598 -2.744 1.00 44.14 H new ATOM 0 HG13 ILE A 12 0.980 -21.669 -3.446 1.00 44.14 H new ATOM 0 HG21 ILE A 12 2.967 -18.775 -3.984 1.00 72.31 H new ATOM 0 HG22 ILE A 12 2.208 -18.468 -5.564 1.00 72.31 H new ATOM 0 HG23 ILE A 12 1.195 -18.695 -4.119 1.00 72.31 H new ATOM 0 HD11 ILE A 12 2.866 -22.937 -2.538 1.00 15.35 H new ATOM 0 HD12 ILE A 12 2.775 -23.133 -4.304 1.00 15.35 H new ATOM 0 HD13 ILE A 12 3.990 -22.045 -3.591 1.00 15.35 H new ATOM 172 N GLU A 13 0.262 -23.166 -5.399 1.00 73.25 N ATOM 173 CA GLU A 13 0.253 -24.600 -5.662 1.00 72.53 C ATOM 174 C GLU A 13 -0.192 -24.889 -7.093 1.00 44.44 C ATOM 175 O GLU A 13 0.319 -25.802 -7.741 1.00 62.13 O ATOM 176 CB GLU A 13 -0.672 -25.317 -4.676 1.00 2.55 C ATOM 177 CG GLU A 13 -2.016 -24.632 -4.494 1.00 51.15 C ATOM 178 CD GLU A 13 -3.091 -25.579 -3.999 1.00 73.41 C ATOM 179 OE1 GLU A 13 -2.778 -26.442 -3.153 1.00 34.44 O ATOM 180 OE2 GLU A 13 -4.246 -25.457 -4.458 1.00 73.34 O ATOM 0 H GLU A 13 -0.287 -22.882 -4.587 1.00 73.25 H new ATOM 0 HA GLU A 13 1.269 -24.972 -5.533 1.00 72.53 H new ATOM 0 HB2 GLU A 13 -0.838 -26.337 -5.022 1.00 2.55 H new ATOM 0 HB3 GLU A 13 -0.175 -25.386 -3.708 1.00 2.55 H new ATOM 0 HG2 GLU A 13 -1.908 -23.810 -3.787 1.00 51.15 H new ATOM 0 HG3 GLU A 13 -2.329 -24.197 -5.443 1.00 51.15 H new ATOM 187 N SER A 14 -1.147 -24.103 -7.580 1.00 10.23 N ATOM 188 CA SER A 14 -1.664 -24.275 -8.932 1.00 72.41 C ATOM 189 C SER A 14 -0.713 -23.668 -9.959 1.00 15.30 C ATOM 190 O SER A 14 -0.343 -24.315 -10.939 1.00 60.21 O ATOM 191 CB SER A 14 -3.047 -23.633 -9.058 1.00 31.31 C ATOM 192 OG SER A 14 -4.008 -24.338 -8.291 1.00 52.11 O ATOM 0 H SER A 14 -1.578 -23.340 -7.058 1.00 10.23 H new ATOM 0 HA SER A 14 -1.749 -25.344 -9.129 1.00 72.41 H new ATOM 0 HB2 SER A 14 -3.002 -22.596 -8.726 1.00 31.31 H new ATOM 0 HB3 SER A 14 -3.351 -23.619 -10.105 1.00 31.31 H new ATOM 0 HG SER A 14 -4.526 -24.928 -8.878 1.00 52.11 H new ATOM 198 N LEU A 15 -0.322 -22.420 -9.727 1.00 51.53 N ATOM 199 CA LEU A 15 0.586 -21.722 -10.631 1.00 71.13 C ATOM 200 C LEU A 15 1.799 -22.587 -10.959 1.00 31.02 C ATOM 201 O LEU A 15 2.226 -22.664 -12.111 1.00 4.54 O ATOM 202 CB LEU A 15 1.041 -20.400 -10.010 1.00 34.53 C ATOM 203 CG LEU A 15 -0.014 -19.296 -9.935 1.00 13.02 C ATOM 204 CD1 LEU A 15 -0.089 -18.724 -8.528 1.00 12.03 C ATOM 205 CD2 LEU A 15 0.291 -18.198 -10.943 1.00 73.03 C ATOM 0 H LEU A 15 -0.619 -21.870 -8.921 1.00 51.53 H new ATOM 0 HA LEU A 15 0.049 -21.515 -11.557 1.00 71.13 H new ATOM 0 HB2 LEU A 15 1.401 -20.600 -9.001 1.00 34.53 H new ATOM 0 HB3 LEU A 15 1.890 -20.026 -10.582 1.00 34.53 H new ATOM 0 HG LEU A 15 -0.984 -19.729 -10.181 1.00 13.02 H new ATOM 0 HD11 LEU A 15 -0.845 -17.940 -8.494 1.00 12.03 H new ATOM 0 HD12 LEU A 15 -0.355 -19.515 -7.827 1.00 12.03 H new ATOM 0 HD13 LEU A 15 0.880 -18.306 -8.253 1.00 12.03 H new ATOM 0 HD21 LEU A 15 -0.470 -17.421 -10.876 1.00 73.03 H new ATOM 0 HD22 LEU A 15 1.269 -17.768 -10.728 1.00 73.03 H new ATOM 0 HD23 LEU A 15 0.293 -18.618 -11.949 1.00 73.03 H new ATOM 217 N SER A 16 2.348 -23.238 -9.938 1.00 73.54 N ATOM 218 CA SER A 16 3.513 -24.097 -10.117 1.00 74.24 C ATOM 219 C SER A 16 3.290 -25.083 -11.260 1.00 30.40 C ATOM 220 O SER A 16 4.224 -25.435 -11.980 1.00 73.14 O ATOM 221 CB SER A 16 3.816 -24.857 -8.825 1.00 11.14 C ATOM 222 OG SER A 16 4.827 -25.829 -9.029 1.00 53.24 O ATOM 0 H SER A 16 2.005 -23.187 -8.979 1.00 73.54 H new ATOM 0 HA SER A 16 4.365 -23.465 -10.366 1.00 74.24 H new ATOM 0 HB2 SER A 16 4.132 -24.156 -8.053 1.00 11.14 H new ATOM 0 HB3 SER A 16 2.909 -25.342 -8.463 1.00 11.14 H new ATOM 0 HG SER A 16 5.003 -26.300 -8.188 1.00 53.24 H new ATOM 228 N GLN A 17 2.046 -25.525 -11.418 1.00 65.22 N ATOM 229 CA GLN A 17 1.701 -26.471 -12.472 1.00 72.43 C ATOM 230 C GLN A 17 1.552 -25.761 -13.814 1.00 35.42 C ATOM 231 O GLN A 17 1.960 -26.282 -14.851 1.00 61.12 O ATOM 232 CB GLN A 17 0.405 -27.205 -12.123 1.00 72.12 C ATOM 233 CG GLN A 17 0.351 -27.693 -10.685 1.00 34.44 C ATOM 234 CD GLN A 17 -0.067 -29.147 -10.577 1.00 14.41 C ATOM 235 OE1 GLN A 17 -0.723 -29.684 -11.470 1.00 14.31 O ATOM 236 NE2 GLN A 17 0.311 -29.792 -9.480 1.00 22.01 N ATOM 0 H GLN A 17 1.262 -25.243 -10.830 1.00 65.22 H new ATOM 0 HA GLN A 17 2.510 -27.196 -12.554 1.00 72.43 H new ATOM 0 HB2 GLN A 17 -0.439 -26.540 -12.304 1.00 72.12 H new ATOM 0 HB3 GLN A 17 0.289 -28.058 -12.792 1.00 72.12 H new ATOM 0 HG2 GLN A 17 1.331 -27.566 -10.225 1.00 34.44 H new ATOM 0 HG3 GLN A 17 -0.348 -27.075 -10.122 1.00 34.44 H new ATOM 0 HE21 GLN A 17 0.854 -29.308 -8.765 1.00 22.01 H new ATOM 0 HE22 GLN A 17 0.058 -30.772 -9.352 1.00 22.01 H new ATOM 245 N MET A 18 0.963 -24.570 -13.785 1.00 23.02 N ATOM 246 CA MET A 18 0.761 -23.788 -14.999 1.00 60.32 C ATOM 247 C MET A 18 2.094 -23.313 -15.568 1.00 62.33 C ATOM 248 O MET A 18 2.445 -23.634 -16.705 1.00 1.22 O ATOM 249 CB MET A 18 -0.142 -22.587 -14.713 1.00 41.25 C ATOM 250 CG MET A 18 -1.428 -22.952 -13.991 1.00 13.34 C ATOM 251 SD MET A 18 -2.888 -22.759 -15.031 1.00 33.10 S ATOM 252 CE MET A 18 -2.350 -23.586 -16.526 1.00 12.11 C ATOM 0 H MET A 18 0.617 -24.126 -12.934 1.00 23.02 H new ATOM 0 HA MET A 18 0.279 -24.428 -15.738 1.00 60.32 H new ATOM 0 HB2 MET A 18 0.409 -21.863 -14.113 1.00 41.25 H new ATOM 0 HB3 MET A 18 -0.390 -22.097 -15.655 1.00 41.25 H new ATOM 0 HG2 MET A 18 -1.366 -23.984 -13.647 1.00 13.34 H new ATOM 0 HG3 MET A 18 -1.533 -22.326 -13.105 1.00 13.34 H new ATOM 0 HE1 MET A 18 -2.650 -22.999 -17.394 1.00 12.11 H new ATOM 0 HE2 MET A 18 -1.265 -23.689 -16.515 1.00 12.11 H new ATOM 0 HE3 MET A 18 -2.807 -24.574 -16.580 1.00 12.11 H new ATOM 262 N LEU A 19 2.833 -22.548 -14.773 1.00 31.14 N ATOM 263 CA LEU A 19 4.128 -22.028 -15.198 1.00 22.55 C ATOM 264 C LEU A 19 5.044 -23.158 -15.658 1.00 74.33 C ATOM 265 O LEU A 19 5.856 -22.981 -16.566 1.00 23.23 O ATOM 266 CB LEU A 19 4.789 -21.255 -14.055 1.00 41.13 C ATOM 267 CG LEU A 19 3.921 -20.201 -13.368 1.00 14.04 C ATOM 268 CD1 LEU A 19 4.700 -19.506 -12.262 1.00 51.42 C ATOM 269 CD2 LEU A 19 3.409 -19.187 -14.381 1.00 23.40 C ATOM 0 H LEU A 19 2.558 -22.274 -13.830 1.00 31.14 H new ATOM 0 HA LEU A 19 3.963 -21.353 -16.038 1.00 22.55 H new ATOM 0 HB2 LEU A 19 5.120 -21.971 -13.303 1.00 41.13 H new ATOM 0 HB3 LEU A 19 5.682 -20.765 -14.443 1.00 41.13 H new ATOM 0 HG LEU A 19 3.062 -20.702 -12.920 1.00 14.04 H new ATOM 0 HD11 LEU A 19 4.066 -18.759 -11.784 1.00 51.42 H new ATOM 0 HD12 LEU A 19 5.015 -20.241 -11.522 1.00 51.42 H new ATOM 0 HD13 LEU A 19 5.578 -19.019 -12.686 1.00 51.42 H new ATOM 0 HD21 LEU A 19 2.793 -18.445 -13.873 1.00 23.40 H new ATOM 0 HD22 LEU A 19 4.254 -18.692 -14.859 1.00 23.40 H new ATOM 0 HD23 LEU A 19 2.813 -19.697 -15.137 1.00 23.40 H new ATOM 281 N SER A 20 4.904 -24.320 -15.028 1.00 62.20 N ATOM 282 CA SER A 20 5.720 -25.479 -15.372 1.00 73.12 C ATOM 283 C SER A 20 5.180 -26.172 -16.620 1.00 10.03 C ATOM 284 O SER A 20 5.924 -26.823 -17.353 1.00 3.44 O ATOM 285 CB SER A 20 5.760 -26.466 -14.204 1.00 32.01 C ATOM 286 OG SER A 20 6.666 -27.525 -14.462 1.00 13.13 O ATOM 0 H SER A 20 4.234 -24.484 -14.277 1.00 62.20 H new ATOM 0 HA SER A 20 6.732 -25.131 -15.579 1.00 73.12 H new ATOM 0 HB2 SER A 20 6.055 -25.945 -13.293 1.00 32.01 H new ATOM 0 HB3 SER A 20 4.763 -26.870 -14.031 1.00 32.01 H new ATOM 0 HG SER A 20 6.674 -28.141 -13.700 1.00 13.13 H new ATOM 292 N MET A 21 3.880 -26.027 -16.854 1.00 12.13 N ATOM 293 CA MET A 21 3.240 -26.637 -18.013 1.00 74.50 C ATOM 294 C MET A 21 3.498 -25.816 -19.272 1.00 64.43 C ATOM 295 O MET A 21 3.626 -26.364 -20.367 1.00 13.14 O ATOM 296 CB MET A 21 1.734 -26.773 -17.779 1.00 12.53 C ATOM 297 CG MET A 21 1.322 -28.133 -17.241 1.00 22.42 C ATOM 298 SD MET A 21 -0.466 -28.307 -17.086 1.00 22.10 S ATOM 299 CE MET A 21 -0.870 -26.833 -16.153 1.00 2.50 C ATOM 0 H MET A 21 3.249 -25.492 -16.256 1.00 12.13 H new ATOM 0 HA MET A 21 3.670 -27.629 -18.153 1.00 74.50 H new ATOM 0 HB2 MET A 21 1.413 -26.002 -17.079 1.00 12.53 H new ATOM 0 HB3 MET A 21 1.211 -26.589 -18.717 1.00 12.53 H new ATOM 0 HG2 MET A 21 1.703 -28.911 -17.902 1.00 22.42 H new ATOM 0 HG3 MET A 21 1.784 -28.289 -16.266 1.00 22.42 H new ATOM 0 HE1 MET A 21 -1.940 -26.815 -15.946 1.00 2.50 H new ATOM 0 HE2 MET A 21 -0.318 -26.835 -15.213 1.00 2.50 H new ATOM 0 HE3 MET A 21 -0.598 -25.950 -16.732 1.00 2.50 H new ATOM 309 N GLY A 22 3.575 -24.499 -19.109 1.00 53.14 N ATOM 310 CA GLY A 22 3.817 -23.624 -20.242 1.00 24.33 C ATOM 311 C GLY A 22 2.961 -22.374 -20.203 1.00 32.32 C ATOM 312 O GLY A 22 2.317 -22.023 -21.192 1.00 31.13 O ATOM 0 H GLY A 22 3.474 -24.022 -18.213 1.00 53.14 H new ATOM 0 HA2 GLY A 22 4.869 -23.340 -20.259 1.00 24.33 H new ATOM 0 HA3 GLY A 22 3.619 -24.168 -21.166 1.00 24.33 H new ATOM 316 N PHE A 23 2.951 -21.701 -19.057 1.00 61.01 N ATOM 317 CA PHE A 23 2.165 -20.484 -18.892 1.00 73.12 C ATOM 318 C PHE A 23 2.931 -19.448 -18.075 1.00 41.23 C ATOM 319 O PHE A 23 4.043 -19.704 -17.613 1.00 72.42 O ATOM 320 CB PHE A 23 0.831 -20.801 -18.212 1.00 62.43 C ATOM 321 CG PHE A 23 -0.060 -21.694 -19.028 1.00 22.45 C ATOM 322 CD1 PHE A 23 0.030 -23.073 -18.916 1.00 53.31 C ATOM 323 CD2 PHE A 23 -0.987 -21.156 -19.905 1.00 11.22 C ATOM 324 CE1 PHE A 23 -0.788 -23.896 -19.666 1.00 35.52 C ATOM 325 CE2 PHE A 23 -1.808 -21.975 -20.657 1.00 13.32 C ATOM 326 CZ PHE A 23 -1.709 -23.347 -20.536 1.00 54.12 C ATOM 0 H PHE A 23 3.478 -21.978 -18.229 1.00 61.01 H new ATOM 0 HA PHE A 23 1.971 -20.070 -19.882 1.00 73.12 H new ATOM 0 HB2 PHE A 23 1.026 -21.276 -17.251 1.00 62.43 H new ATOM 0 HB3 PHE A 23 0.307 -19.868 -18.006 1.00 62.43 H new ATOM 0 HD1 PHE A 23 0.747 -23.508 -18.236 1.00 53.31 H new ATOM 0 HD2 PHE A 23 -1.069 -20.084 -20.002 1.00 11.22 H new ATOM 0 HE1 PHE A 23 -0.707 -24.969 -19.572 1.00 35.52 H new ATOM 0 HE2 PHE A 23 -2.526 -21.543 -21.338 1.00 13.32 H new ATOM 0 HZ PHE A 23 -2.351 -23.989 -21.121 1.00 54.12 H new ATOM 336 N SER A 24 2.328 -18.276 -17.902 1.00 43.13 N ATOM 337 CA SER A 24 2.955 -17.198 -17.145 1.00 71.53 C ATOM 338 C SER A 24 1.913 -16.410 -16.358 1.00 34.43 C ATOM 339 O SER A 24 0.755 -16.818 -16.257 1.00 63.34 O ATOM 340 CB SER A 24 3.716 -16.262 -18.085 1.00 52.45 C ATOM 341 OG SER A 24 4.135 -16.943 -19.255 1.00 23.20 O ATOM 0 H SER A 24 1.406 -18.049 -18.275 1.00 43.13 H new ATOM 0 HA SER A 24 3.657 -17.643 -16.440 1.00 71.53 H new ATOM 0 HB2 SER A 24 3.080 -15.420 -18.359 1.00 52.45 H new ATOM 0 HB3 SER A 24 4.584 -15.851 -17.569 1.00 52.45 H new ATOM 0 HG SER A 24 4.618 -16.322 -19.840 1.00 23.20 H new ATOM 347 N ASP A 25 2.332 -15.280 -15.801 1.00 12.42 N ATOM 348 CA ASP A 25 1.436 -14.432 -15.023 1.00 34.45 C ATOM 349 C ASP A 25 1.537 -12.978 -15.471 1.00 0.11 C ATOM 350 O ASP A 25 1.381 -12.059 -14.667 1.00 64.05 O ATOM 351 CB ASP A 25 1.761 -14.543 -13.532 1.00 75.41 C ATOM 352 CG ASP A 25 3.244 -14.402 -13.251 1.00 35.13 C ATOM 353 OD1 ASP A 25 3.800 -13.320 -13.531 1.00 53.13 O ATOM 354 OD2 ASP A 25 3.848 -15.374 -12.751 1.00 3.13 O ATOM 0 H ASP A 25 3.287 -14.929 -15.873 1.00 12.42 H new ATOM 0 HA ASP A 25 0.415 -14.775 -15.191 1.00 34.45 H new ATOM 0 HB2 ASP A 25 1.216 -13.773 -12.986 1.00 75.41 H new ATOM 0 HB3 ASP A 25 1.413 -15.506 -13.158 1.00 75.41 H new ATOM 359 N GLU A 26 1.800 -12.778 -16.759 1.00 11.34 N ATOM 360 CA GLU A 26 1.924 -11.435 -17.312 1.00 51.55 C ATOM 361 C GLU A 26 0.712 -10.582 -16.948 1.00 2.42 C ATOM 362 O GLU A 26 -0.414 -10.884 -17.339 1.00 71.31 O ATOM 363 CB GLU A 26 2.077 -11.498 -18.834 1.00 23.25 C ATOM 364 CG GLU A 26 3.408 -12.074 -19.288 1.00 2.05 C ATOM 365 CD GLU A 26 4.178 -11.126 -20.186 1.00 40.40 C ATOM 366 OE1 GLU A 26 3.601 -10.663 -21.192 1.00 52.32 O ATOM 367 OE2 GLU A 26 5.357 -10.847 -19.884 1.00 11.44 O ATOM 0 H GLU A 26 1.931 -13.528 -17.438 1.00 11.34 H new ATOM 0 HA GLU A 26 2.814 -10.974 -16.882 1.00 51.55 H new ATOM 0 HB2 GLU A 26 1.269 -12.102 -19.247 1.00 23.25 H new ATOM 0 HB3 GLU A 26 1.966 -10.494 -19.244 1.00 23.25 H new ATOM 0 HG2 GLU A 26 4.014 -12.313 -18.414 1.00 2.05 H new ATOM 0 HG3 GLU A 26 3.233 -13.010 -19.819 1.00 2.05 H new ATOM 374 N GLY A 27 0.953 -9.513 -16.194 1.00 42.01 N ATOM 375 CA GLY A 27 -0.127 -8.633 -15.788 1.00 41.20 C ATOM 376 C GLY A 27 -0.860 -9.141 -14.562 1.00 65.43 C ATOM 377 O GLY A 27 -0.998 -8.425 -13.572 1.00 21.34 O ATOM 0 H GLY A 27 1.877 -9.241 -15.857 1.00 42.01 H new ATOM 0 HA2 GLY A 27 0.275 -7.641 -15.582 1.00 41.20 H new ATOM 0 HA3 GLY A 27 -0.833 -8.526 -16.611 1.00 41.20 H new ATOM 381 N GLY A 28 -1.332 -10.382 -14.630 1.00 32.44 N ATOM 382 CA GLY A 28 -2.051 -10.964 -13.511 1.00 23.11 C ATOM 383 C GLY A 28 -3.268 -11.753 -13.951 1.00 12.43 C ATOM 384 O GLY A 28 -4.367 -11.550 -13.433 1.00 62.53 O ATOM 0 H GLY A 28 -1.230 -10.995 -15.439 1.00 32.44 H new ATOM 0 HA2 GLY A 28 -1.381 -11.617 -12.953 1.00 23.11 H new ATOM 0 HA3 GLY A 28 -2.362 -10.171 -12.831 1.00 23.11 H new ATOM 388 N TRP A 29 -3.074 -12.652 -14.909 1.00 11.33 N ATOM 389 CA TRP A 29 -4.167 -13.472 -15.419 1.00 64.13 C ATOM 390 C TRP A 29 -4.179 -14.841 -14.748 1.00 14.24 C ATOM 391 O TRP A 29 -5.194 -15.539 -14.757 1.00 53.25 O ATOM 392 CB TRP A 29 -4.044 -13.635 -16.935 1.00 62.31 C ATOM 393 CG TRP A 29 -2.972 -14.600 -17.344 1.00 33.43 C ATOM 394 CD1 TRP A 29 -1.647 -14.325 -17.527 1.00 13.40 C ATOM 395 CD2 TRP A 29 -3.136 -15.995 -17.621 1.00 60.45 C ATOM 396 NE1 TRP A 29 -0.977 -15.464 -17.902 1.00 34.20 N ATOM 397 CE2 TRP A 29 -1.868 -16.503 -17.966 1.00 60.02 C ATOM 398 CE3 TRP A 29 -4.229 -16.865 -17.610 1.00 74.45 C ATOM 399 CZ2 TRP A 29 -1.667 -17.840 -18.297 1.00 61.35 C ATOM 400 CZ3 TRP A 29 -4.028 -18.192 -17.940 1.00 32.32 C ATOM 401 CH2 TRP A 29 -2.755 -18.670 -18.279 1.00 11.33 C ATOM 0 H TRP A 29 -2.171 -12.832 -15.348 1.00 11.33 H new ATOM 0 HA TRP A 29 -5.105 -12.967 -15.189 1.00 64.13 H new ATOM 0 HB2 TRP A 29 -5.000 -13.973 -17.335 1.00 62.31 H new ATOM 0 HB3 TRP A 29 -3.837 -12.663 -17.382 1.00 62.31 H new ATOM 0 HD1 TRP A 29 -1.192 -13.354 -17.396 1.00 13.40 H new ATOM 0 HE1 TRP A 29 0.022 -15.526 -18.101 1.00 34.20 H new ATOM 0 HE3 TRP A 29 -5.214 -16.507 -17.348 1.00 74.45 H new ATOM 0 HZ2 TRP A 29 -0.687 -18.210 -18.559 1.00 61.35 H new ATOM 0 HZ3 TRP A 29 -4.867 -18.872 -17.937 1.00 32.32 H new ATOM 0 HH2 TRP A 29 -2.630 -19.713 -18.531 1.00 11.33 H new ATOM 412 N LEU A 30 -3.047 -15.219 -14.165 1.00 35.45 N ATOM 413 CA LEU A 30 -2.929 -16.506 -13.487 1.00 1.10 C ATOM 414 C LEU A 30 -2.974 -16.330 -11.973 1.00 32.05 C ATOM 415 O LEU A 30 -2.841 -17.295 -11.220 1.00 32.54 O ATOM 416 CB LEU A 30 -1.628 -17.200 -13.893 1.00 24.24 C ATOM 417 CG LEU A 30 -1.569 -18.709 -13.654 1.00 33.43 C ATOM 418 CD1 LEU A 30 -2.613 -19.424 -14.498 1.00 63.12 C ATOM 419 CD2 LEU A 30 -0.177 -19.244 -13.957 1.00 53.04 C ATOM 0 H LEU A 30 -2.198 -14.654 -14.148 1.00 35.45 H new ATOM 0 HA LEU A 30 -3.774 -17.126 -13.787 1.00 1.10 H new ATOM 0 HB2 LEU A 30 -1.456 -17.013 -14.953 1.00 24.24 H new ATOM 0 HB3 LEU A 30 -0.806 -16.734 -13.349 1.00 24.24 H new ATOM 0 HG LEU A 30 -1.788 -18.900 -12.603 1.00 33.43 H new ATOM 0 HD11 LEU A 30 -2.556 -20.497 -14.315 1.00 63.12 H new ATOM 0 HD12 LEU A 30 -3.606 -19.062 -14.232 1.00 63.12 H new ATOM 0 HD13 LEU A 30 -2.426 -19.226 -15.553 1.00 63.12 H new ATOM 0 HD21 LEU A 30 -0.154 -20.319 -13.781 1.00 53.04 H new ATOM 0 HD22 LEU A 30 0.072 -19.041 -14.999 1.00 53.04 H new ATOM 0 HD23 LEU A 30 0.550 -18.755 -13.308 1.00 53.04 H new ATOM 431 N THR A 31 -3.165 -15.090 -11.531 1.00 61.52 N ATOM 432 CA THR A 31 -3.229 -14.788 -10.107 1.00 51.41 C ATOM 433 C THR A 31 -4.666 -14.829 -9.600 1.00 53.55 C ATOM 434 O THR A 31 -4.908 -14.998 -8.405 1.00 55.04 O ATOM 435 CB THR A 31 -2.628 -13.403 -9.799 1.00 64.35 C ATOM 436 OG1 THR A 31 -2.722 -13.129 -8.397 1.00 42.13 O ATOM 437 CG2 THR A 31 -3.345 -12.315 -10.584 1.00 31.12 C ATOM 0 H THR A 31 -3.278 -14.279 -12.140 1.00 61.52 H new ATOM 0 HA THR A 31 -2.644 -15.552 -9.595 1.00 51.41 H new ATOM 0 HB THR A 31 -1.580 -13.412 -10.097 1.00 64.35 H new ATOM 0 HG1 THR A 31 -2.337 -12.248 -8.209 1.00 42.13 H new ATOM 0 HG21 THR A 31 -2.903 -11.346 -10.350 1.00 31.12 H new ATOM 0 HG22 THR A 31 -3.245 -12.511 -11.652 1.00 31.12 H new ATOM 0 HG23 THR A 31 -4.401 -12.307 -10.314 1.00 31.12 H new ATOM 445 N ARG A 32 -5.616 -14.673 -10.517 1.00 34.04 N ATOM 446 CA ARG A 32 -7.030 -14.692 -10.162 1.00 13.22 C ATOM 447 C ARG A 32 -7.750 -15.843 -10.858 1.00 33.22 C ATOM 448 O ARG A 32 -8.760 -16.348 -10.364 1.00 3.40 O ATOM 449 CB ARG A 32 -7.690 -13.363 -10.536 1.00 63.21 C ATOM 450 CG ARG A 32 -7.013 -12.152 -9.916 1.00 50.52 C ATOM 451 CD ARG A 32 -7.759 -11.667 -8.683 1.00 20.12 C ATOM 452 NE ARG A 32 -8.304 -10.325 -8.865 1.00 53.40 N ATOM 453 CZ ARG A 32 -8.668 -9.537 -7.860 1.00 14.54 C ATOM 454 NH1 ARG A 32 -8.545 -9.954 -6.607 1.00 74.43 N ATOM 455 NH2 ARG A 32 -9.156 -8.327 -8.106 1.00 32.42 N ATOM 0 H ARG A 32 -5.432 -14.532 -11.510 1.00 34.04 H new ATOM 0 HA ARG A 32 -7.106 -14.837 -9.084 1.00 13.22 H new ATOM 0 HB2 ARG A 32 -7.684 -13.256 -11.621 1.00 63.21 H new ATOM 0 HB3 ARG A 32 -8.734 -13.385 -10.224 1.00 63.21 H new ATOM 0 HG2 ARG A 32 -5.988 -12.405 -9.646 1.00 50.52 H new ATOM 0 HG3 ARG A 32 -6.960 -11.348 -10.650 1.00 50.52 H new ATOM 0 HD2 ARG A 32 -8.569 -12.359 -8.454 1.00 20.12 H new ATOM 0 HD3 ARG A 32 -7.085 -11.671 -7.827 1.00 20.12 H new ATOM 0 HE ARG A 32 -8.411 -9.973 -9.816 1.00 53.40 H new ATOM 0 HH11 ARG A 32 -8.170 -10.882 -6.413 1.00 74.43 H new ATOM 0 HH12 ARG A 32 -8.826 -9.346 -5.837 1.00 74.43 H new ATOM 0 HH21 ARG A 32 -9.252 -8.002 -9.068 1.00 32.42 H new ATOM 0 HH22 ARG A 32 -9.435 -7.723 -7.333 1.00 32.42 H new ATOM 469 N LEU A 33 -7.225 -16.254 -12.007 1.00 13.30 N ATOM 470 CA LEU A 33 -7.818 -17.345 -12.772 1.00 62.50 C ATOM 471 C LEU A 33 -8.031 -18.573 -11.893 1.00 31.53 C ATOM 472 O LEU A 33 -9.131 -19.124 -11.833 1.00 14.01 O ATOM 473 CB LEU A 33 -6.925 -17.704 -13.961 1.00 60.41 C ATOM 474 CG LEU A 33 -7.149 -19.086 -14.576 1.00 34.31 C ATOM 475 CD1 LEU A 33 -8.601 -19.253 -14.998 1.00 62.43 C ATOM 476 CD2 LEU A 33 -6.219 -19.300 -15.761 1.00 71.30 C ATOM 0 H LEU A 33 -6.390 -15.848 -12.429 1.00 13.30 H new ATOM 0 HA LEU A 33 -8.788 -17.012 -13.141 1.00 62.50 H new ATOM 0 HB2 LEU A 33 -7.071 -16.954 -14.739 1.00 60.41 H new ATOM 0 HB3 LEU A 33 -5.885 -17.634 -13.643 1.00 60.41 H new ATOM 0 HG LEU A 33 -6.922 -19.839 -13.822 1.00 34.31 H new ATOM 0 HD11 LEU A 33 -8.742 -20.242 -15.433 1.00 62.43 H new ATOM 0 HD12 LEU A 33 -9.248 -19.144 -14.127 1.00 62.43 H new ATOM 0 HD13 LEU A 33 -8.855 -18.492 -15.736 1.00 62.43 H new ATOM 0 HD21 LEU A 33 -6.393 -20.289 -16.186 1.00 71.30 H new ATOM 0 HD22 LEU A 33 -6.414 -18.540 -16.518 1.00 71.30 H new ATOM 0 HD23 LEU A 33 -5.184 -19.224 -15.429 1.00 71.30 H new ATOM 488 N LEU A 34 -6.973 -18.997 -11.210 1.00 40.12 N ATOM 489 CA LEU A 34 -7.044 -20.159 -10.331 1.00 54.03 C ATOM 490 C LEU A 34 -8.076 -19.945 -9.229 1.00 35.14 C ATOM 491 O LEU A 34 -8.881 -20.830 -8.939 1.00 61.31 O ATOM 492 CB LEU A 34 -5.673 -20.442 -9.714 1.00 54.54 C ATOM 493 CG LEU A 34 -4.638 -21.076 -10.643 1.00 23.50 C ATOM 494 CD1 LEU A 34 -5.207 -22.321 -11.306 1.00 21.21 C ATOM 495 CD2 LEU A 34 -4.177 -20.075 -11.692 1.00 5.13 C ATOM 0 H LEU A 34 -6.055 -18.553 -11.248 1.00 40.12 H new ATOM 0 HA LEU A 34 -7.350 -21.018 -10.929 1.00 54.03 H new ATOM 0 HB2 LEU A 34 -5.266 -19.504 -9.336 1.00 54.54 H new ATOM 0 HB3 LEU A 34 -5.812 -21.099 -8.855 1.00 54.54 H new ATOM 0 HG LEU A 34 -3.775 -21.369 -10.046 1.00 23.50 H new ATOM 0 HD11 LEU A 34 -4.456 -22.759 -11.964 1.00 21.21 H new ATOM 0 HD12 LEU A 34 -5.486 -23.046 -10.541 1.00 21.21 H new ATOM 0 HD13 LEU A 34 -6.088 -22.052 -11.889 1.00 21.21 H new ATOM 0 HD21 LEU A 34 -3.440 -20.544 -12.344 1.00 5.13 H new ATOM 0 HD22 LEU A 34 -5.032 -19.750 -12.285 1.00 5.13 H new ATOM 0 HD23 LEU A 34 -3.728 -19.213 -11.199 1.00 5.13 H new ATOM 507 N GLN A 35 -8.048 -18.764 -8.619 1.00 62.33 N ATOM 508 CA GLN A 35 -8.982 -18.434 -7.550 1.00 33.33 C ATOM 509 C GLN A 35 -10.422 -18.682 -7.989 1.00 3.22 C ATOM 510 O GLN A 35 -11.240 -19.185 -7.218 1.00 62.43 O ATOM 511 CB GLN A 35 -8.810 -16.975 -7.125 1.00 43.24 C ATOM 512 CG GLN A 35 -7.520 -16.711 -6.365 1.00 40.44 C ATOM 513 CD GLN A 35 -7.403 -15.274 -5.895 1.00 75.12 C ATOM 514 OE1 GLN A 35 -7.939 -14.359 -6.521 1.00 13.34 O ATOM 515 NE2 GLN A 35 -6.701 -15.069 -4.787 1.00 43.34 N ATOM 0 H GLN A 35 -7.388 -18.020 -8.847 1.00 62.33 H new ATOM 0 HA GLN A 35 -8.764 -19.080 -6.700 1.00 33.33 H new ATOM 0 HB2 GLN A 35 -8.836 -16.341 -8.012 1.00 43.24 H new ATOM 0 HB3 GLN A 35 -9.655 -16.685 -6.501 1.00 43.24 H new ATOM 0 HG2 GLN A 35 -7.468 -17.376 -5.503 1.00 40.44 H new ATOM 0 HG3 GLN A 35 -6.670 -16.950 -7.005 1.00 40.44 H new ATOM 0 HE21 GLN A 35 -6.274 -15.857 -4.301 1.00 43.34 H new ATOM 0 HE22 GLN A 35 -6.589 -14.123 -4.422 1.00 43.34 H new ATOM 524 N THR A 36 -10.726 -18.324 -9.233 1.00 23.04 N ATOM 525 CA THR A 36 -12.067 -18.506 -9.774 1.00 44.41 C ATOM 526 C THR A 36 -12.356 -19.978 -10.043 1.00 13.12 C ATOM 527 O THR A 36 -13.514 -20.393 -10.104 1.00 2.24 O ATOM 528 CB THR A 36 -12.258 -17.710 -11.079 1.00 50.10 C ATOM 529 OG1 THR A 36 -11.587 -18.370 -12.158 1.00 72.12 O ATOM 530 CG2 THR A 36 -11.722 -16.294 -10.933 1.00 14.32 C ATOM 0 H THR A 36 -10.061 -17.906 -9.884 1.00 23.04 H new ATOM 0 HA THR A 36 -12.764 -18.133 -9.024 1.00 44.41 H new ATOM 0 HB THR A 36 -13.325 -17.657 -11.293 1.00 50.10 H new ATOM 0 HG1 THR A 36 -10.618 -18.280 -12.044 1.00 72.12 H new ATOM 0 HG21 THR A 36 -11.868 -15.752 -11.867 1.00 14.32 H new ATOM 0 HG22 THR A 36 -12.255 -15.784 -10.130 1.00 14.32 H new ATOM 0 HG23 THR A 36 -10.658 -16.330 -10.697 1.00 14.32 H new ATOM 538 N LYS A 37 -11.298 -20.765 -10.203 1.00 4.24 N ATOM 539 CA LYS A 37 -11.437 -22.193 -10.463 1.00 53.40 C ATOM 540 C LYS A 37 -11.154 -23.006 -9.204 1.00 14.43 C ATOM 541 O LYS A 37 -10.975 -24.221 -9.266 1.00 32.02 O ATOM 542 CB LYS A 37 -10.489 -22.623 -11.584 1.00 43.43 C ATOM 543 CG LYS A 37 -10.682 -21.847 -12.876 1.00 34.02 C ATOM 544 CD LYS A 37 -12.121 -21.920 -13.360 1.00 21.22 C ATOM 545 CE LYS A 37 -12.217 -21.688 -14.860 1.00 23.11 C ATOM 546 NZ LYS A 37 -13.336 -22.457 -15.470 1.00 34.42 N ATOM 0 H LYS A 37 -10.333 -20.437 -10.157 1.00 4.24 H new ATOM 0 HA LYS A 37 -12.465 -22.382 -10.772 1.00 53.40 H new ATOM 0 HB2 LYS A 37 -9.460 -22.499 -11.246 1.00 43.43 H new ATOM 0 HB3 LYS A 37 -10.633 -23.685 -11.783 1.00 43.43 H new ATOM 0 HG2 LYS A 37 -10.402 -20.805 -12.721 1.00 34.02 H new ATOM 0 HG3 LYS A 37 -10.018 -22.245 -13.643 1.00 34.02 H new ATOM 0 HD2 LYS A 37 -12.540 -22.896 -13.114 1.00 21.22 H new ATOM 0 HD3 LYS A 37 -12.720 -21.175 -12.836 1.00 21.22 H new ATOM 0 HE2 LYS A 37 -12.359 -20.625 -15.055 1.00 23.11 H new ATOM 0 HE3 LYS A 37 -11.278 -21.976 -15.333 1.00 23.11 H new ATOM 0 HZ1 LYS A 37 -13.368 -22.272 -16.493 1.00 34.42 H new ATOM 0 HZ2 LYS A 37 -13.188 -23.473 -15.307 1.00 34.42 H new ATOM 0 HZ3 LYS A 37 -14.235 -22.164 -15.037 1.00 34.42 H new ATOM 560 N ASN A 38 -11.117 -22.326 -8.062 1.00 73.11 N ATOM 561 CA ASN A 38 -10.857 -22.986 -6.788 1.00 32.21 C ATOM 562 C ASN A 38 -9.501 -23.684 -6.804 1.00 23.41 C ATOM 563 O ASN A 38 -9.367 -24.814 -6.332 1.00 5.31 O ATOM 564 CB ASN A 38 -11.961 -24.000 -6.480 1.00 14.50 C ATOM 565 CG ASN A 38 -12.115 -24.253 -4.993 1.00 12.13 C ATOM 566 OD1 ASN A 38 -11.347 -23.737 -4.181 1.00 64.11 O ATOM 567 ND2 ASN A 38 -13.112 -25.051 -4.629 1.00 30.32 N ATOM 0 H ASN A 38 -11.264 -21.319 -7.993 1.00 73.11 H new ATOM 0 HA ASN A 38 -10.845 -22.224 -6.009 1.00 32.21 H new ATOM 0 HB2 ASN A 38 -12.906 -23.638 -6.884 1.00 14.50 H new ATOM 0 HB3 ASN A 38 -11.738 -24.940 -6.985 1.00 14.50 H new ATOM 0 HD21 ASN A 38 -13.265 -25.258 -3.642 1.00 30.32 H new ATOM 0 HD22 ASN A 38 -13.724 -25.457 -5.336 1.00 30.32 H new ATOM 574 N TYR A 39 -8.498 -23.005 -7.349 1.00 52.22 N ATOM 575 CA TYR A 39 -7.152 -23.560 -7.429 1.00 13.04 C ATOM 576 C TYR A 39 -7.156 -24.893 -8.171 1.00 22.04 C ATOM 577 O TYR A 39 -6.745 -25.919 -7.628 1.00 62.14 O ATOM 578 CB TYR A 39 -6.571 -23.746 -6.026 1.00 12.21 C ATOM 579 CG TYR A 39 -6.858 -22.591 -5.094 1.00 13.44 C ATOM 580 CD1 TYR A 39 -6.518 -21.289 -5.443 1.00 22.51 C ATOM 581 CD2 TYR A 39 -7.469 -22.800 -3.863 1.00 61.04 C ATOM 582 CE1 TYR A 39 -6.777 -20.231 -4.594 1.00 54.21 C ATOM 583 CE2 TYR A 39 -7.734 -21.747 -3.009 1.00 23.41 C ATOM 584 CZ TYR A 39 -7.386 -20.465 -3.379 1.00 1.24 C ATOM 585 OH TYR A 39 -7.647 -19.414 -2.530 1.00 3.34 O ATOM 0 H TYR A 39 -8.592 -22.069 -7.742 1.00 52.22 H new ATOM 0 HA TYR A 39 -6.529 -22.858 -7.983 1.00 13.04 H new ATOM 0 HB2 TYR A 39 -6.975 -24.661 -5.593 1.00 12.21 H new ATOM 0 HB3 TYR A 39 -5.492 -23.880 -6.103 1.00 12.21 H new ATOM 0 HD1 TYR A 39 -6.043 -21.102 -6.395 1.00 22.51 H new ATOM 0 HD2 TYR A 39 -7.741 -23.803 -3.569 1.00 61.04 H new ATOM 0 HE1 TYR A 39 -6.504 -19.226 -4.880 1.00 54.21 H new ATOM 0 HE2 TYR A 39 -8.211 -21.927 -2.057 1.00 23.41 H new ATOM 0 HH TYR A 39 -8.080 -19.750 -1.717 1.00 3.34 H new ATOM 595 N ASP A 40 -7.622 -24.869 -9.414 1.00 51.12 N ATOM 596 CA ASP A 40 -7.678 -26.074 -10.233 1.00 71.22 C ATOM 597 C ASP A 40 -6.674 -26.000 -11.379 1.00 51.33 C ATOM 598 O ASP A 40 -6.351 -24.915 -11.865 1.00 33.11 O ATOM 599 CB ASP A 40 -9.089 -26.275 -10.787 1.00 55.35 C ATOM 600 CG ASP A 40 -9.879 -27.303 -10.002 1.00 33.20 C ATOM 601 OD1 ASP A 40 -9.389 -28.442 -9.855 1.00 23.45 O ATOM 602 OD2 ASP A 40 -10.987 -26.969 -9.534 1.00 14.30 O ATOM 0 H ASP A 40 -7.967 -24.028 -9.877 1.00 51.12 H new ATOM 0 HA ASP A 40 -7.419 -26.924 -9.602 1.00 71.22 H new ATOM 0 HB2 ASP A 40 -9.621 -25.324 -10.772 1.00 55.35 H new ATOM 0 HB3 ASP A 40 -9.026 -26.588 -11.829 1.00 55.35 H new ATOM 607 N ILE A 41 -6.183 -27.159 -11.806 1.00 15.45 N ATOM 608 CA ILE A 41 -5.216 -27.224 -12.894 1.00 73.01 C ATOM 609 C ILE A 41 -5.884 -27.646 -14.198 1.00 73.23 C ATOM 610 O ILE A 41 -5.455 -27.255 -15.283 1.00 13.42 O ATOM 611 CB ILE A 41 -4.074 -28.206 -12.574 1.00 71.30 C ATOM 612 CG1 ILE A 41 -3.692 -28.114 -11.095 1.00 74.32 C ATOM 613 CG2 ILE A 41 -2.868 -27.922 -13.457 1.00 10.13 C ATOM 614 CD1 ILE A 41 -3.283 -26.724 -10.662 1.00 54.11 C ATOM 0 H ILE A 41 -6.439 -28.065 -11.415 1.00 15.45 H new ATOM 0 HA ILE A 41 -4.801 -26.222 -13.008 1.00 73.01 H new ATOM 0 HB ILE A 41 -4.419 -29.220 -12.778 1.00 71.30 H new ATOM 0 HG12 ILE A 41 -4.537 -28.441 -10.489 1.00 74.32 H new ATOM 0 HG13 ILE A 41 -2.872 -28.804 -10.896 1.00 74.32 H new ATOM 0 HG21 ILE A 41 -2.069 -28.624 -13.219 1.00 10.13 H new ATOM 0 HG22 ILE A 41 -3.149 -28.034 -14.504 1.00 10.13 H new ATOM 0 HG23 ILE A 41 -2.520 -26.904 -13.282 1.00 10.13 H new ATOM 0 HD11 ILE A 41 -3.026 -26.734 -9.603 1.00 54.11 H new ATOM 0 HD12 ILE A 41 -2.418 -26.402 -11.242 1.00 54.11 H new ATOM 0 HD13 ILE A 41 -4.110 -26.033 -10.828 1.00 54.11 H new ATOM 626 N GLY A 42 -6.940 -28.447 -14.084 1.00 64.14 N ATOM 627 CA GLY A 42 -7.652 -28.908 -15.262 1.00 4.01 C ATOM 628 C GLY A 42 -8.670 -27.899 -15.756 1.00 24.33 C ATOM 629 O GLY A 42 -9.108 -27.961 -16.904 1.00 1.11 O ATOM 0 H GLY A 42 -7.315 -28.784 -13.197 1.00 64.14 H new ATOM 0 HA2 GLY A 42 -6.936 -29.116 -16.057 1.00 4.01 H new ATOM 0 HA3 GLY A 42 -8.157 -29.847 -15.034 1.00 4.01 H new ATOM 633 N ALA A 43 -9.048 -26.969 -14.886 1.00 12.34 N ATOM 634 CA ALA A 43 -10.021 -25.942 -15.240 1.00 21.43 C ATOM 635 C ALA A 43 -9.329 -24.686 -15.758 1.00 73.23 C ATOM 636 O ALA A 43 -9.871 -23.971 -16.600 1.00 52.50 O ATOM 637 CB ALA A 43 -10.896 -25.609 -14.041 1.00 11.43 C ATOM 0 H ALA A 43 -8.696 -26.905 -13.931 1.00 12.34 H new ATOM 0 HA ALA A 43 -10.652 -26.333 -16.038 1.00 21.43 H new ATOM 0 HB1 ALA A 43 -11.618 -24.841 -14.319 1.00 11.43 H new ATOM 0 HB2 ALA A 43 -11.426 -26.505 -13.717 1.00 11.43 H new ATOM 0 HB3 ALA A 43 -10.272 -25.242 -13.226 1.00 11.43 H new ATOM 643 N ALA A 44 -8.130 -24.424 -15.250 1.00 2.13 N ATOM 644 CA ALA A 44 -7.364 -23.255 -15.663 1.00 1.52 C ATOM 645 C ALA A 44 -6.636 -23.512 -16.978 1.00 1.42 C ATOM 646 O ALA A 44 -6.215 -22.576 -17.660 1.00 12.04 O ATOM 647 CB ALA A 44 -6.373 -22.862 -14.577 1.00 12.22 C ATOM 0 H ALA A 44 -7.668 -25.006 -14.551 1.00 2.13 H new ATOM 0 HA ALA A 44 -8.061 -22.432 -15.819 1.00 1.52 H new ATOM 0 HB1 ALA A 44 -5.808 -21.987 -14.899 1.00 12.22 H new ATOM 0 HB2 ALA A 44 -6.913 -22.627 -13.660 1.00 12.22 H new ATOM 0 HB3 ALA A 44 -5.688 -23.689 -14.393 1.00 12.22 H new ATOM 653 N LEU A 45 -6.490 -24.784 -17.329 1.00 22.54 N ATOM 654 CA LEU A 45 -5.811 -25.165 -18.563 1.00 14.03 C ATOM 655 C LEU A 45 -6.688 -24.876 -19.777 1.00 62.22 C ATOM 656 O LEU A 45 -6.194 -24.766 -20.900 1.00 20.44 O ATOM 657 CB LEU A 45 -5.441 -26.649 -18.528 1.00 13.21 C ATOM 658 CG LEU A 45 -4.101 -26.991 -17.876 1.00 61.25 C ATOM 659 CD1 LEU A 45 -3.994 -28.488 -17.629 1.00 54.13 C ATOM 660 CD2 LEU A 45 -2.948 -26.509 -18.744 1.00 44.41 C ATOM 0 H LEU A 45 -6.833 -25.570 -16.777 1.00 22.54 H new ATOM 0 HA LEU A 45 -4.900 -24.572 -18.646 1.00 14.03 H new ATOM 0 HB2 LEU A 45 -6.228 -27.187 -17.999 1.00 13.21 H new ATOM 0 HB3 LEU A 45 -5.431 -27.025 -19.551 1.00 13.21 H new ATOM 0 HG LEU A 45 -4.045 -26.480 -16.915 1.00 61.25 H new ATOM 0 HD11 LEU A 45 -3.034 -28.712 -17.165 1.00 54.13 H new ATOM 0 HD12 LEU A 45 -4.800 -28.806 -16.968 1.00 54.13 H new ATOM 0 HD13 LEU A 45 -4.071 -29.020 -18.577 1.00 54.13 H new ATOM 0 HD21 LEU A 45 -2.002 -26.761 -18.265 1.00 44.41 H new ATOM 0 HD22 LEU A 45 -3.000 -26.992 -19.720 1.00 44.41 H new ATOM 0 HD23 LEU A 45 -3.015 -25.428 -18.870 1.00 44.41 H new ATOM 672 N ASP A 46 -7.990 -24.752 -19.544 1.00 62.25 N ATOM 673 CA ASP A 46 -8.935 -24.473 -20.619 1.00 13.51 C ATOM 674 C ASP A 46 -9.498 -23.060 -20.493 1.00 74.34 C ATOM 675 O ASP A 46 -10.588 -22.768 -20.987 1.00 33.13 O ATOM 676 CB ASP A 46 -10.075 -25.493 -20.603 1.00 1.53 C ATOM 677 CG ASP A 46 -10.287 -26.145 -21.955 1.00 30.25 C ATOM 678 OD1 ASP A 46 -9.282 -26.462 -22.624 1.00 61.21 O ATOM 679 OD2 ASP A 46 -11.458 -26.338 -22.343 1.00 72.24 O ATOM 0 H ASP A 46 -8.415 -24.840 -18.621 1.00 62.25 H new ATOM 0 HA ASP A 46 -8.403 -24.550 -21.567 1.00 13.51 H new ATOM 0 HB2 ASP A 46 -9.860 -26.262 -19.862 1.00 1.53 H new ATOM 0 HB3 ASP A 46 -10.996 -25.000 -20.292 1.00 1.53 H new ATOM 684 N THR A 47 -8.749 -22.187 -19.829 1.00 4.54 N ATOM 685 CA THR A 47 -9.173 -20.806 -19.636 1.00 12.21 C ATOM 686 C THR A 47 -8.291 -19.844 -20.423 1.00 65.01 C ATOM 687 O THR A 47 -8.303 -18.637 -20.182 1.00 55.51 O ATOM 688 CB THR A 47 -9.143 -20.411 -18.147 1.00 64.22 C ATOM 689 OG1 THR A 47 -9.626 -21.493 -17.344 1.00 21.35 O ATOM 690 CG2 THR A 47 -9.988 -19.171 -17.899 1.00 30.24 C ATOM 0 H THR A 47 -7.844 -22.412 -19.415 1.00 4.54 H new ATOM 0 HA THR A 47 -10.197 -20.737 -20.002 1.00 12.21 H new ATOM 0 HB THR A 47 -8.112 -20.188 -17.873 1.00 64.22 H new ATOM 0 HG1 THR A 47 -9.124 -22.307 -17.556 1.00 21.35 H new ATOM 0 HG21 THR A 47 -9.951 -18.911 -16.841 1.00 30.24 H new ATOM 0 HG22 THR A 47 -9.599 -18.342 -18.490 1.00 30.24 H new ATOM 0 HG23 THR A 47 -11.020 -19.370 -18.188 1.00 30.24 H new ATOM 698 N ILE A 48 -7.526 -20.386 -21.365 1.00 23.34 N ATOM 699 CA ILE A 48 -6.638 -19.575 -22.188 1.00 51.12 C ATOM 700 C ILE A 48 -7.002 -19.688 -23.665 1.00 13.23 C ATOM 701 O ILE A 48 -6.819 -18.744 -24.433 1.00 3.13 O ATOM 702 CB ILE A 48 -5.165 -19.985 -22.002 1.00 14.05 C ATOM 703 CG1 ILE A 48 -4.952 -20.583 -20.609 1.00 53.43 C ATOM 704 CG2 ILE A 48 -4.251 -18.788 -22.216 1.00 11.03 C ATOM 705 CD1 ILE A 48 -5.169 -22.079 -20.554 1.00 44.24 C ATOM 0 H ILE A 48 -7.504 -21.383 -21.577 1.00 23.34 H new ATOM 0 HA ILE A 48 -6.763 -18.542 -21.862 1.00 51.12 H new ATOM 0 HB ILE A 48 -4.917 -20.743 -22.745 1.00 14.05 H new ATOM 0 HG12 ILE A 48 -3.938 -20.359 -20.277 1.00 53.43 H new ATOM 0 HG13 ILE A 48 -5.631 -20.099 -19.907 1.00 53.43 H new ATOM 0 HG21 ILE A 48 -3.213 -19.094 -22.081 1.00 11.03 H new ATOM 0 HG22 ILE A 48 -4.387 -18.402 -23.226 1.00 11.03 H new ATOM 0 HG23 ILE A 48 -4.496 -18.009 -21.494 1.00 11.03 H new ATOM 0 HD11 ILE A 48 -5.001 -22.434 -19.537 1.00 44.24 H new ATOM 0 HD12 ILE A 48 -6.191 -22.310 -20.855 1.00 44.24 H new ATOM 0 HD13 ILE A 48 -4.472 -22.573 -21.231 1.00 44.24 H new ATOM 717 N GLN A 49 -7.521 -20.848 -24.054 1.00 21.24 N ATOM 718 CA GLN A 49 -7.912 -21.084 -25.438 1.00 51.33 C ATOM 719 C GLN A 49 -8.816 -19.965 -25.946 1.00 63.05 C ATOM 720 O GLN A 49 -8.669 -19.500 -27.077 1.00 72.42 O ATOM 721 CB GLN A 49 -8.626 -22.430 -25.567 1.00 33.33 C ATOM 722 CG GLN A 49 -9.667 -22.673 -24.485 1.00 44.31 C ATOM 723 CD GLN A 49 -10.487 -23.923 -24.734 1.00 25.42 C ATOM 724 OE1 GLN A 49 -10.144 -24.745 -25.585 1.00 13.12 O ATOM 725 NE2 GLN A 49 -11.576 -24.075 -23.990 1.00 53.32 N ATOM 0 H GLN A 49 -7.680 -21.639 -23.430 1.00 21.24 H new ATOM 0 HA GLN A 49 -7.008 -21.101 -26.046 1.00 51.33 H new ATOM 0 HB2 GLN A 49 -9.109 -22.484 -26.543 1.00 33.33 H new ATOM 0 HB3 GLN A 49 -7.886 -23.229 -25.533 1.00 33.33 H new ATOM 0 HG2 GLN A 49 -9.169 -22.756 -23.519 1.00 44.31 H new ATOM 0 HG3 GLN A 49 -10.333 -21.812 -24.427 1.00 44.31 H new ATOM 0 HE21 GLN A 49 -11.823 -23.369 -23.297 1.00 53.32 H new ATOM 0 HE22 GLN A 49 -12.166 -24.898 -24.112 1.00 53.32 H new ATOM 734 N TYR A 50 -9.750 -19.537 -25.104 1.00 62.44 N ATOM 735 CA TYR A 50 -10.679 -18.475 -25.469 1.00 53.03 C ATOM 736 C TYR A 50 -11.518 -18.048 -24.268 1.00 62.43 C ATOM 737 O TYR A 50 -12.050 -18.886 -23.540 1.00 55.30 O ATOM 738 CB TYR A 50 -11.593 -18.936 -26.606 1.00 34.44 C ATOM 739 CG TYR A 50 -12.582 -20.003 -26.192 1.00 71.11 C ATOM 740 CD1 TYR A 50 -13.833 -19.662 -25.692 1.00 70.13 C ATOM 741 CD2 TYR A 50 -12.265 -21.351 -26.300 1.00 73.51 C ATOM 742 CE1 TYR A 50 -14.739 -20.633 -25.313 1.00 34.14 C ATOM 743 CE2 TYR A 50 -13.166 -22.329 -25.924 1.00 61.23 C ATOM 744 CZ TYR A 50 -14.401 -21.965 -25.431 1.00 34.01 C ATOM 745 OH TYR A 50 -15.301 -22.936 -25.054 1.00 42.00 O ATOM 0 H TYR A 50 -9.884 -19.910 -24.164 1.00 62.44 H new ATOM 0 HA TYR A 50 -10.096 -17.617 -25.805 1.00 53.03 H new ATOM 0 HB2 TYR A 50 -12.140 -18.076 -26.993 1.00 34.44 H new ATOM 0 HB3 TYR A 50 -10.980 -19.318 -27.422 1.00 34.44 H new ATOM 0 HD1 TYR A 50 -14.101 -18.620 -25.598 1.00 70.13 H new ATOM 0 HD2 TYR A 50 -11.298 -21.640 -26.684 1.00 73.51 H new ATOM 0 HE1 TYR A 50 -15.707 -20.351 -24.926 1.00 34.14 H new ATOM 0 HE2 TYR A 50 -12.904 -23.373 -26.016 1.00 61.23 H new ATOM 0 HH TYR A 50 -14.908 -23.821 -25.202 1.00 42.00 H new