USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 472 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 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 61 HIS : no HD1:sc= -0.137 X(o=-0.14,f=-0.037) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -160:sc= 0 (180deg=-0.484) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.697 F(o=-1.6,f=-0.7) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 17 SER OG : rot -89:sc= 0.985 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= -0.0933 (180deg=-0.742) USER MOD Single : A 26 SER OG : rot 94:sc= -0.589! USER MOD Single : A 27 SER OG : rot 180:sc= -1.87! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 173:sc= 0 (180deg=-0.118) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.0912 X(o=-0.091,f=-0.016) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.397 F(o=-2.7!,f=-0.4) USER MOD Single : A 60 HIS : no HE2:sc= -0.0234 K(o=-0.023,f=-0.61) USER MOD Single : A 62 HIS : no HD1:sc= -0.226 X(o=-0.23,f=-0.37) USER MOD Single : A 63 HIS : no HE2:sc= -0.0848 K(o=-0.085,f=-1) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 30.744 -22.045 6.371 1.00 1.00 N ATOM 2 CA MET A 1 31.806 -23.057 6.635 1.00 1.00 C ATOM 3 C MET A 1 32.469 -22.759 7.975 1.00 1.00 C ATOM 4 O MET A 1 33.148 -21.743 8.130 1.00 1.00 O ATOM 5 CB MET A 1 32.846 -23.003 5.513 1.00 1.00 C ATOM 6 CG MET A 1 32.137 -22.986 4.158 1.00 1.00 C ATOM 7 SD MET A 1 33.282 -23.541 2.872 1.00 1.00 S ATOM 8 CE MET A 1 32.264 -24.893 2.230 1.00 1.00 C ATOM 0 H1 MET A 1 30.079 -22.416 5.663 1.00 1.00 H new ATOM 0 H2 MET A 1 30.232 -21.841 7.253 1.00 1.00 H new ATOM 0 H3 MET A 1 31.179 -21.171 6.013 1.00 1.00 H new ATOM 0 HA MET A 1 31.366 -24.054 6.669 1.00 1.00 H new ATOM 0 HB2 MET A 1 33.467 -22.114 5.621 1.00 1.00 H new ATOM 0 HB3 MET A 1 33.510 -23.865 5.577 1.00 1.00 H new ATOM 0 HG2 MET A 1 31.262 -23.635 4.185 1.00 1.00 H new ATOM 0 HG3 MET A 1 31.781 -21.980 3.934 1.00 1.00 H new ATOM 0 HE1 MET A 1 32.788 -25.386 1.411 1.00 1.00 H new ATOM 0 HE2 MET A 1 32.074 -25.614 3.025 1.00 1.00 H new ATOM 0 HE3 MET A 1 31.317 -24.494 1.867 1.00 1.00 H new ATOM 20 N GLU A 2 32.266 -23.649 8.941 1.00 1.00 N ATOM 21 CA GLU A 2 32.849 -23.469 10.266 1.00 1.00 C ATOM 22 C GLU A 2 32.624 -22.044 10.762 1.00 1.00 C ATOM 23 O GLU A 2 33.552 -21.389 11.237 1.00 1.00 O ATOM 24 CB GLU A 2 34.350 -23.764 10.219 1.00 1.00 C ATOM 25 CG GLU A 2 34.570 -25.276 10.138 1.00 1.00 C ATOM 26 CD GLU A 2 35.965 -25.571 9.596 1.00 1.00 C ATOM 27 OE1 GLU A 2 36.924 -25.264 10.284 1.00 1.00 O ATOM 28 OE2 GLU A 2 36.053 -26.100 8.500 1.00 1.00 O ATOM 0 H GLU A 2 31.707 -24.495 8.833 1.00 1.00 H new ATOM 0 HA GLU A 2 32.363 -24.161 10.954 1.00 1.00 H new ATOM 0 HB2 GLU A 2 34.801 -23.273 9.357 1.00 1.00 H new ATOM 0 HB3 GLU A 2 34.839 -23.362 11.106 1.00 1.00 H new ATOM 0 HG2 GLU A 2 34.452 -25.722 11.125 1.00 1.00 H new ATOM 0 HG3 GLU A 2 33.817 -25.727 9.492 1.00 1.00 H new ATOM 35 N GLU A 3 31.387 -21.572 10.649 1.00 1.00 N ATOM 36 CA GLU A 3 31.051 -20.223 11.090 1.00 1.00 C ATOM 37 C GLU A 3 31.608 -19.963 12.486 1.00 1.00 C ATOM 38 O GLU A 3 31.707 -20.876 13.307 1.00 1.00 O ATOM 39 CB GLU A 3 29.533 -20.039 11.100 1.00 1.00 C ATOM 40 CG GLU A 3 29.086 -19.403 9.784 1.00 1.00 C ATOM 41 CD GLU A 3 29.467 -17.926 9.763 1.00 1.00 C ATOM 42 OE1 GLU A 3 28.663 -17.121 10.203 1.00 1.00 O ATOM 43 OE2 GLU A 3 30.557 -17.622 9.307 1.00 1.00 O ATOM 0 H GLU A 3 30.606 -22.099 10.259 1.00 1.00 H new ATOM 0 HA GLU A 3 31.497 -19.511 10.395 1.00 1.00 H new ATOM 0 HB2 GLU A 3 29.041 -21.002 11.236 1.00 1.00 H new ATOM 0 HB3 GLU A 3 29.238 -19.409 11.939 1.00 1.00 H new ATOM 0 HG2 GLU A 3 29.552 -19.919 8.944 1.00 1.00 H new ATOM 0 HG3 GLU A 3 28.008 -19.511 9.666 1.00 1.00 H new ATOM 50 N GLY A 4 31.968 -18.710 12.750 1.00 1.00 N ATOM 51 CA GLY A 4 32.513 -18.341 14.051 1.00 1.00 C ATOM 52 C GLY A 4 32.218 -16.880 14.371 1.00 1.00 C ATOM 53 O GLY A 4 31.833 -16.545 15.491 1.00 1.00 O ATOM 0 H GLY A 4 31.893 -17.939 12.086 1.00 1.00 H new ATOM 0 HA2 GLY A 4 32.085 -18.980 14.823 1.00 1.00 H new ATOM 0 HA3 GLY A 4 33.590 -18.509 14.059 1.00 1.00 H new ATOM 57 N GLY A 5 32.398 -16.014 13.378 1.00 1.00 N ATOM 58 CA GLY A 5 32.147 -14.590 13.565 1.00 1.00 C ATOM 59 C GLY A 5 32.691 -13.782 12.392 1.00 1.00 C ATOM 60 O GLY A 5 33.620 -14.211 11.708 1.00 1.00 O ATOM 0 H GLY A 5 32.714 -16.271 12.443 1.00 1.00 H new ATOM 0 HA2 GLY A 5 31.076 -14.416 13.666 1.00 1.00 H new ATOM 0 HA3 GLY A 5 32.613 -14.253 14.491 1.00 1.00 H new ATOM 64 N ASP A 6 32.104 -12.612 12.163 1.00 1.00 N ATOM 65 CA ASP A 6 32.538 -11.752 11.068 1.00 1.00 C ATOM 66 C ASP A 6 34.016 -11.408 11.211 1.00 1.00 C ATOM 67 O ASP A 6 34.368 -10.330 11.691 1.00 1.00 O ATOM 68 CB ASP A 6 31.710 -10.465 11.055 1.00 1.00 C ATOM 69 CG ASP A 6 30.472 -10.649 10.185 1.00 1.00 C ATOM 70 OD1 ASP A 6 29.751 -11.608 10.410 1.00 1.00 O ATOM 71 OD2 ASP A 6 30.265 -9.831 9.305 1.00 1.00 O ATOM 0 H ASP A 6 31.332 -12.240 12.716 1.00 1.00 H new ATOM 0 HA ASP A 6 32.391 -12.287 10.130 1.00 1.00 H new ATOM 0 HB2 ASP A 6 31.415 -10.203 12.071 1.00 1.00 H new ATOM 0 HB3 ASP A 6 32.312 -9.640 10.675 1.00 1.00 H new ATOM 76 N PHE A 7 34.877 -12.329 10.792 1.00 1.00 N ATOM 77 CA PHE A 7 36.316 -12.111 10.878 1.00 1.00 C ATOM 78 C PHE A 7 37.052 -12.982 9.864 1.00 1.00 C ATOM 79 O PHE A 7 36.834 -12.864 8.658 1.00 1.00 O ATOM 80 CB PHE A 7 36.810 -12.439 12.289 1.00 1.00 C ATOM 81 CG PHE A 7 36.132 -11.530 13.285 1.00 1.00 C ATOM 82 CD1 PHE A 7 36.591 -10.220 13.461 1.00 1.00 C ATOM 83 CD2 PHE A 7 35.044 -11.998 14.031 1.00 1.00 C ATOM 84 CE1 PHE A 7 35.961 -9.376 14.384 1.00 1.00 C ATOM 85 CE2 PHE A 7 34.415 -11.154 14.955 1.00 1.00 C ATOM 86 CZ PHE A 7 34.873 -9.844 15.132 1.00 1.00 C ATOM 0 H PHE A 7 34.606 -13.227 10.392 1.00 1.00 H new ATOM 0 HA PHE A 7 36.520 -11.064 10.656 1.00 1.00 H new ATOM 0 HB2 PHE A 7 36.596 -13.481 12.527 1.00 1.00 H new ATOM 0 HB3 PHE A 7 37.891 -12.315 12.345 1.00 1.00 H new ATOM 0 HD1 PHE A 7 37.431 -9.860 12.885 1.00 1.00 H new ATOM 0 HD2 PHE A 7 34.690 -13.009 13.894 1.00 1.00 H new ATOM 0 HE1 PHE A 7 36.314 -8.364 14.519 1.00 1.00 H new ATOM 0 HE2 PHE A 7 33.576 -11.515 15.531 1.00 1.00 H new ATOM 0 HZ PHE A 7 34.388 -9.194 15.845 1.00 1.00 H new ATOM 96 N ASP A 8 37.923 -13.854 10.362 1.00 1.00 N ATOM 97 CA ASP A 8 38.685 -14.739 9.489 1.00 1.00 C ATOM 98 C ASP A 8 39.209 -13.976 8.276 1.00 1.00 C ATOM 99 O ASP A 8 39.535 -14.571 7.249 1.00 1.00 O ATOM 100 CB ASP A 8 37.804 -15.899 9.022 1.00 1.00 C ATOM 101 CG ASP A 8 38.673 -17.077 8.596 1.00 1.00 C ATOM 102 OD1 ASP A 8 39.776 -16.836 8.131 1.00 1.00 O ATOM 103 OD2 ASP A 8 38.225 -18.201 8.738 1.00 1.00 O ATOM 0 H ASP A 8 38.118 -13.966 11.357 1.00 1.00 H new ATOM 0 HA ASP A 8 39.532 -15.130 10.052 1.00 1.00 H new ATOM 0 HB2 ASP A 8 37.134 -16.203 9.826 1.00 1.00 H new ATOM 0 HB3 ASP A 8 37.178 -15.578 8.189 1.00 1.00 H new ATOM 108 N ASN A 9 39.287 -12.655 8.404 1.00 1.00 N ATOM 109 CA ASN A 9 39.773 -11.820 7.311 1.00 1.00 C ATOM 110 C ASN A 9 40.662 -10.703 7.846 1.00 1.00 C ATOM 111 O ASN A 9 40.753 -9.630 7.250 1.00 1.00 O ATOM 112 CB ASN A 9 38.591 -11.215 6.551 1.00 1.00 C ATOM 113 CG ASN A 9 39.088 -10.498 5.301 1.00 1.00 C ATOM 114 OD1 ASN A 9 40.082 -11.001 4.623 1.00 1.00 O flip ATOM 115 ND2 ASN A 9 38.556 -9.450 4.931 1.00 1.00 N flip ATOM 0 H ASN A 9 39.023 -12.143 9.246 1.00 1.00 H new ATOM 0 HA ASN A 9 40.359 -12.443 6.635 1.00 1.00 H new ATOM 0 HB2 ASN A 9 37.886 -11.999 6.275 1.00 1.00 H new ATOM 0 HB3 ASN A 9 38.055 -10.516 7.193 1.00 1.00 H new ATOM 0 HD21 ASN A 9 37.779 -9.058 5.462 1.00 1.00 H new ATOM 0 HD22 ASN A 9 38.893 -8.975 4.094 1.00 1.00 H new ATOM 122 N TYR A 10 41.318 -10.963 8.973 1.00 1.00 N ATOM 123 CA TYR A 10 42.198 -9.971 9.578 1.00 1.00 C ATOM 124 C TYR A 10 41.407 -8.734 9.993 1.00 1.00 C ATOM 125 O TYR A 10 41.207 -8.482 11.182 1.00 1.00 O ATOM 126 CB TYR A 10 43.295 -9.571 8.590 1.00 1.00 C ATOM 127 CG TYR A 10 43.787 -10.797 7.861 1.00 1.00 C ATOM 128 CD1 TYR A 10 44.641 -11.699 8.507 1.00 1.00 C ATOM 129 CD2 TYR A 10 43.390 -11.034 6.539 1.00 1.00 C ATOM 130 CE1 TYR A 10 45.098 -12.837 7.830 1.00 1.00 C ATOM 131 CE2 TYR A 10 43.846 -12.172 5.863 1.00 1.00 C ATOM 132 CZ TYR A 10 44.701 -13.074 6.509 1.00 1.00 C ATOM 133 OH TYR A 10 45.151 -14.194 5.842 1.00 1.00 O ATOM 0 H TYR A 10 41.257 -11.845 9.482 1.00 1.00 H new ATOM 0 HA TYR A 10 42.653 -10.411 10.465 1.00 1.00 H new ATOM 0 HB2 TYR A 10 42.909 -8.842 7.878 1.00 1.00 H new ATOM 0 HB3 TYR A 10 44.120 -9.094 9.119 1.00 1.00 H new ATOM 0 HD1 TYR A 10 44.947 -11.518 9.527 1.00 1.00 H new ATOM 0 HD2 TYR A 10 42.731 -10.338 6.041 1.00 1.00 H new ATOM 0 HE1 TYR A 10 45.757 -13.532 8.328 1.00 1.00 H new ATOM 0 HE2 TYR A 10 43.539 -12.354 4.844 1.00 1.00 H new ATOM 0 HH TYR A 10 44.779 -14.206 4.935 1.00 1.00 H new ATOM 143 N TYR A 11 40.962 -7.964 9.006 1.00 1.00 N ATOM 144 CA TYR A 11 40.194 -6.756 9.280 1.00 1.00 C ATOM 145 C TYR A 11 41.089 -5.676 9.879 1.00 1.00 C ATOM 146 O TYR A 11 41.313 -4.632 9.266 1.00 1.00 O ATOM 147 CB TYR A 11 39.053 -7.070 10.250 1.00 1.00 C ATOM 148 CG TYR A 11 37.802 -6.348 9.809 1.00 1.00 C ATOM 149 CD1 TYR A 11 37.862 -4.992 9.464 1.00 1.00 C ATOM 150 CD2 TYR A 11 36.583 -7.033 9.744 1.00 1.00 C ATOM 151 CE1 TYR A 11 36.703 -4.323 9.055 1.00 1.00 C ATOM 152 CE2 TYR A 11 35.424 -6.363 9.335 1.00 1.00 C ATOM 153 CZ TYR A 11 35.484 -5.008 8.990 1.00 1.00 C ATOM 154 OH TYR A 11 34.341 -4.348 8.586 1.00 1.00 O ATOM 0 H TYR A 11 41.119 -8.153 8.016 1.00 1.00 H new ATOM 0 HA TYR A 11 39.781 -6.391 8.340 1.00 1.00 H new ATOM 0 HB2 TYR A 11 38.873 -8.145 10.281 1.00 1.00 H new ATOM 0 HB3 TYR A 11 39.326 -6.763 11.260 1.00 1.00 H new ATOM 0 HD1 TYR A 11 38.802 -4.463 9.514 1.00 1.00 H new ATOM 0 HD2 TYR A 11 36.537 -8.079 10.010 1.00 1.00 H new ATOM 0 HE1 TYR A 11 36.749 -3.277 8.789 1.00 1.00 H new ATOM 0 HE2 TYR A 11 34.484 -6.892 9.286 1.00 1.00 H new ATOM 0 HH TYR A 11 33.583 -4.970 8.596 1.00 1.00 H new ATOM 164 N GLY A 12 41.599 -5.935 11.078 1.00 1.00 N ATOM 165 CA GLY A 12 42.470 -4.978 11.750 1.00 1.00 C ATOM 166 C GLY A 12 43.861 -4.974 11.125 1.00 1.00 C ATOM 167 O GLY A 12 44.864 -4.808 11.820 1.00 1.00 O ATOM 0 H GLY A 12 41.426 -6.793 11.601 1.00 1.00 H new ATOM 0 HA2 GLY A 12 42.036 -3.980 11.688 1.00 1.00 H new ATOM 0 HA3 GLY A 12 42.543 -5.228 12.808 1.00 1.00 H new ATOM 171 N ALA A 13 43.914 -5.159 9.810 1.00 1.00 N ATOM 172 CA ALA A 13 45.188 -5.175 9.102 1.00 1.00 C ATOM 173 C ALA A 13 45.517 -3.788 8.558 1.00 1.00 C ATOM 174 O ALA A 13 45.992 -2.920 9.291 1.00 1.00 O ATOM 175 CB ALA A 13 45.131 -6.178 7.947 1.00 1.00 C ATOM 0 H ALA A 13 43.096 -5.299 9.217 1.00 1.00 H new ATOM 0 HA ALA A 13 45.968 -5.472 9.803 1.00 1.00 H new ATOM 0 HB1 ALA A 13 46.087 -6.184 7.423 1.00 1.00 H new ATOM 0 HB2 ALA A 13 44.926 -7.174 8.340 1.00 1.00 H new ATOM 0 HB3 ALA A 13 44.339 -5.891 7.255 1.00 1.00 H new ATOM 181 N ASP A 14 45.262 -3.587 7.269 1.00 1.00 N ATOM 182 CA ASP A 14 45.536 -2.302 6.638 1.00 1.00 C ATOM 183 C ASP A 14 44.824 -1.177 7.384 1.00 1.00 C ATOM 184 O ASP A 14 45.174 -0.005 7.240 1.00 1.00 O ATOM 185 CB ASP A 14 45.069 -2.325 5.181 1.00 1.00 C ATOM 186 CG ASP A 14 45.849 -3.378 4.401 1.00 1.00 C ATOM 187 OD1 ASP A 14 46.668 -4.049 5.007 1.00 1.00 O ATOM 188 OD2 ASP A 14 45.615 -3.498 3.210 1.00 1.00 O ATOM 0 H ASP A 14 44.869 -4.292 6.645 1.00 1.00 H new ATOM 0 HA ASP A 14 46.611 -2.123 6.672 1.00 1.00 H new ATOM 0 HB2 ASP A 14 44.002 -2.543 5.136 1.00 1.00 H new ATOM 0 HB3 ASP A 14 45.213 -1.344 4.728 1.00 1.00 H new ATOM 193 N ASN A 15 43.825 -1.541 8.181 1.00 1.00 N ATOM 194 CA ASN A 15 43.070 -0.554 8.944 1.00 1.00 C ATOM 195 C ASN A 15 44.008 0.294 9.797 1.00 1.00 C ATOM 196 O ASN A 15 43.841 1.509 9.901 1.00 1.00 O ATOM 197 CB ASN A 15 42.053 -1.256 9.845 1.00 1.00 C ATOM 198 CG ASN A 15 40.726 -1.412 9.110 1.00 1.00 C ATOM 199 OD1 ASN A 15 39.716 -0.844 9.523 1.00 1.00 O ATOM 200 ND2 ASN A 15 40.668 -2.154 8.038 1.00 1.00 N ATOM 0 H ASN A 15 43.521 -2.505 8.315 1.00 1.00 H new ATOM 0 HA ASN A 15 42.546 0.096 8.243 1.00 1.00 H new ATOM 0 HB2 ASN A 15 42.431 -2.234 10.141 1.00 1.00 H new ATOM 0 HB3 ASN A 15 41.906 -0.681 10.759 1.00 1.00 H new ATOM 0 HD21 ASN A 15 39.784 -2.264 7.541 1.00 1.00 H new ATOM 0 HD22 ASN A 15 41.507 -2.624 7.697 1.00 1.00 H new ATOM 207 N GLN A 16 44.995 -0.356 10.406 1.00 1.00 N ATOM 208 CA GLN A 16 45.955 0.349 11.248 1.00 1.00 C ATOM 209 C GLN A 16 47.250 0.607 10.485 1.00 1.00 C ATOM 210 O GLN A 16 48.344 0.451 11.028 1.00 1.00 O ATOM 211 CB GLN A 16 46.256 -0.476 12.501 1.00 1.00 C ATOM 212 CG GLN A 16 45.040 -1.338 12.849 1.00 1.00 C ATOM 213 CD GLN A 16 45.139 -1.820 14.291 1.00 1.00 C ATOM 214 OE1 GLN A 16 46.237 -1.925 14.838 1.00 1.00 O ATOM 215 NE2 GLN A 16 44.050 -2.124 14.944 1.00 1.00 N ATOM 0 H GLN A 16 45.150 -1.361 10.333 1.00 1.00 H new ATOM 0 HA GLN A 16 45.520 1.306 11.538 1.00 1.00 H new ATOM 0 HB2 GLN A 16 47.127 -1.109 12.332 1.00 1.00 H new ATOM 0 HB3 GLN A 16 46.498 0.184 13.334 1.00 1.00 H new ATOM 0 HG2 GLN A 16 44.125 -0.763 12.711 1.00 1.00 H new ATOM 0 HG3 GLN A 16 44.984 -2.192 12.174 1.00 1.00 H new ATOM 0 HE21 GLN A 16 43.141 -2.036 14.489 1.00 1.00 H new ATOM 0 HE22 GLN A 16 44.108 -2.449 15.909 1.00 1.00 H new ATOM 224 N SER A 17 47.119 1.002 9.222 1.00 1.00 N ATOM 225 CA SER A 17 48.286 1.279 8.393 1.00 1.00 C ATOM 226 C SER A 17 48.058 2.528 7.548 1.00 1.00 C ATOM 227 O SER A 17 46.978 3.118 7.572 1.00 1.00 O ATOM 228 CB SER A 17 48.571 0.088 7.479 1.00 1.00 C ATOM 229 OG SER A 17 49.974 -0.023 7.277 1.00 1.00 O ATOM 0 H SER A 17 46.223 1.137 8.753 1.00 1.00 H new ATOM 0 HA SER A 17 49.142 1.448 9.047 1.00 1.00 H new ATOM 0 HB2 SER A 17 48.182 -0.828 7.924 1.00 1.00 H new ATOM 0 HB3 SER A 17 48.063 0.218 6.523 1.00 1.00 H new ATOM 0 HG SER A 17 50.237 0.517 6.503 1.00 1.00 H new ATOM 235 N GLU A 18 49.084 2.927 6.802 1.00 1.00 N ATOM 236 CA GLU A 18 48.985 4.109 5.954 1.00 1.00 C ATOM 237 C GLU A 18 47.667 4.107 5.185 1.00 1.00 C ATOM 238 O GLU A 18 47.581 3.568 4.082 1.00 1.00 O ATOM 239 CB GLU A 18 50.153 4.143 4.966 1.00 1.00 C ATOM 240 CG GLU A 18 51.433 3.698 5.675 1.00 1.00 C ATOM 241 CD GLU A 18 51.706 2.226 5.384 1.00 1.00 C ATOM 242 OE1 GLU A 18 51.873 1.893 4.222 1.00 1.00 O ATOM 243 OE2 GLU A 18 51.744 1.452 6.327 1.00 1.00 O ATOM 0 H GLU A 18 49.987 2.453 6.768 1.00 1.00 H new ATOM 0 HA GLU A 18 49.021 4.993 6.590 1.00 1.00 H new ATOM 0 HB2 GLU A 18 49.947 3.488 4.120 1.00 1.00 H new ATOM 0 HB3 GLU A 18 50.277 5.150 4.567 1.00 1.00 H new ATOM 0 HG2 GLU A 18 52.274 4.305 5.340 1.00 1.00 H new ATOM 0 HG3 GLU A 18 51.336 3.853 6.750 1.00 1.00 H new ATOM 250 N CYS A 19 46.643 4.714 5.776 1.00 1.00 N ATOM 251 CA CYS A 19 45.332 4.776 5.137 1.00 1.00 C ATOM 252 C CYS A 19 45.244 5.987 4.213 1.00 1.00 C ATOM 253 O CYS A 19 44.768 5.883 3.083 1.00 1.00 O ATOM 254 CB CYS A 19 44.236 4.862 6.201 1.00 1.00 C ATOM 255 SG CYS A 19 42.615 4.732 5.408 1.00 1.00 S ATOM 0 H CYS A 19 46.694 5.167 6.689 1.00 1.00 H new ATOM 0 HA CYS A 19 45.193 3.871 4.546 1.00 1.00 H new ATOM 0 HB2 CYS A 19 44.360 4.063 6.932 1.00 1.00 H new ATOM 0 HB3 CYS A 19 44.313 5.805 6.743 1.00 1.00 H new ATOM 0 HG CYS A 19 41.683 4.803 6.311 1.00 1.00 H new ATOM 261 N GLU A 20 45.706 7.133 4.702 1.00 1.00 N ATOM 262 CA GLU A 20 45.674 8.357 3.911 1.00 1.00 C ATOM 263 C GLU A 20 46.965 9.148 4.094 1.00 1.00 C ATOM 264 O GLU A 20 46.937 10.338 4.408 1.00 1.00 O ATOM 265 CB GLU A 20 44.481 9.220 4.332 1.00 1.00 C ATOM 266 CG GLU A 20 43.223 8.353 4.399 1.00 1.00 C ATOM 267 CD GLU A 20 41.982 9.223 4.233 1.00 1.00 C ATOM 268 OE1 GLU A 20 41.701 9.998 5.133 1.00 1.00 O ATOM 269 OE2 GLU A 20 41.330 9.102 3.208 1.00 1.00 O ATOM 0 H GLU A 20 46.104 7.240 5.635 1.00 1.00 H new ATOM 0 HA GLU A 20 45.574 8.085 2.860 1.00 1.00 H new ATOM 0 HB2 GLU A 20 44.673 9.676 5.303 1.00 1.00 H new ATOM 0 HB3 GLU A 20 44.338 10.033 3.620 1.00 1.00 H new ATOM 0 HG2 GLU A 20 43.252 7.594 3.617 1.00 1.00 H new ATOM 0 HG3 GLU A 20 43.184 7.827 5.353 1.00 1.00 H new ATOM 276 N TYR A 21 48.096 8.478 3.895 1.00 1.00 N ATOM 277 CA TYR A 21 49.393 9.128 4.041 1.00 1.00 C ATOM 278 C TYR A 21 50.339 8.693 2.927 1.00 1.00 C ATOM 279 O TYR A 21 51.525 9.021 2.943 1.00 1.00 O ATOM 280 CB TYR A 21 50.005 8.775 5.398 1.00 1.00 C ATOM 281 CG TYR A 21 49.163 9.370 6.501 1.00 1.00 C ATOM 282 CD1 TYR A 21 47.937 8.784 6.840 1.00 1.00 C ATOM 283 CD2 TYR A 21 49.606 10.508 7.185 1.00 1.00 C ATOM 284 CE1 TYR A 21 47.156 9.336 7.862 1.00 1.00 C ATOM 285 CE2 TYR A 21 48.826 11.060 8.207 1.00 1.00 C ATOM 286 CZ TYR A 21 47.600 10.474 8.546 1.00 1.00 C ATOM 287 OH TYR A 21 46.830 11.018 9.553 1.00 1.00 O ATOM 0 H TYR A 21 48.141 7.493 3.634 1.00 1.00 H new ATOM 0 HA TYR A 21 49.246 10.206 3.978 1.00 1.00 H new ATOM 0 HB2 TYR A 21 50.061 7.693 5.513 1.00 1.00 H new ATOM 0 HB3 TYR A 21 51.025 9.155 5.459 1.00 1.00 H new ATOM 0 HD1 TYR A 21 47.594 7.906 6.313 1.00 1.00 H new ATOM 0 HD2 TYR A 21 50.551 10.961 6.924 1.00 1.00 H new ATOM 0 HE1 TYR A 21 46.211 8.884 8.123 1.00 1.00 H new ATOM 0 HE2 TYR A 21 49.169 11.938 8.734 1.00 1.00 H new ATOM 0 HH TYR A 21 47.284 11.803 9.924 1.00 1.00 H new ATOM 297 N THR A 22 49.805 7.956 1.959 1.00 1.00 N ATOM 298 CA THR A 22 50.611 7.481 0.840 1.00 1.00 C ATOM 299 C THR A 22 49.728 6.829 -0.219 1.00 1.00 C ATOM 300 O THR A 22 50.001 6.926 -1.414 1.00 1.00 O ATOM 301 CB THR A 22 51.649 6.471 1.334 1.00 1.00 C ATOM 302 OG1 THR A 22 52.514 6.122 0.263 1.00 1.00 O ATOM 303 CG2 THR A 22 50.940 5.220 1.852 1.00 1.00 C ATOM 0 H THR A 22 48.825 7.676 1.926 1.00 1.00 H new ATOM 0 HA THR A 22 51.120 8.336 0.396 1.00 1.00 H new ATOM 0 HB THR A 22 52.232 6.913 2.142 1.00 1.00 H new ATOM 0 HG1 THR A 22 53.181 5.476 0.578 1.00 1.00 H new ATOM 0 HG21 THR A 22 51.680 4.501 2.204 1.00 1.00 H new ATOM 0 HG22 THR A 22 50.278 5.491 2.675 1.00 1.00 H new ATOM 0 HG23 THR A 22 50.355 4.774 1.048 1.00 1.00 H new ATOM 311 N ASP A 23 48.667 6.165 0.230 1.00 1.00 N ATOM 312 CA ASP A 23 47.751 5.500 -0.688 1.00 1.00 C ATOM 313 C ASP A 23 46.649 6.457 -1.132 1.00 1.00 C ATOM 314 O ASP A 23 45.465 6.198 -0.919 1.00 1.00 O ATOM 315 CB ASP A 23 47.126 4.280 -0.009 1.00 1.00 C ATOM 316 CG ASP A 23 46.528 4.680 1.336 1.00 1.00 C ATOM 317 OD1 ASP A 23 47.074 5.575 1.961 1.00 1.00 O ATOM 318 OD2 ASP A 23 45.535 4.086 1.721 1.00 1.00 O ATOM 0 H ASP A 23 48.422 6.074 1.216 1.00 1.00 H new ATOM 0 HA ASP A 23 48.314 5.180 -1.565 1.00 1.00 H new ATOM 0 HB2 ASP A 23 46.352 3.855 -0.648 1.00 1.00 H new ATOM 0 HB3 ASP A 23 47.881 3.507 0.135 1.00 1.00 H new ATOM 323 N TRP A 24 47.048 7.564 -1.749 1.00 1.00 N ATOM 324 CA TRP A 24 46.086 8.553 -2.220 1.00 1.00 C ATOM 325 C TRP A 24 46.778 9.608 -3.078 1.00 1.00 C ATOM 326 O TRP A 24 46.443 9.786 -4.249 1.00 1.00 O ATOM 327 CB TRP A 24 45.407 9.230 -1.027 1.00 1.00 C ATOM 328 CG TRP A 24 46.444 9.865 -0.157 1.00 1.00 C ATOM 329 CD1 TRP A 24 47.302 9.194 0.645 1.00 1.00 C ATOM 330 CD2 TRP A 24 46.746 11.280 0.012 1.00 1.00 C ATOM 331 NE1 TRP A 24 48.112 10.107 1.295 1.00 1.00 N ATOM 332 CE2 TRP A 24 47.808 11.406 0.938 1.00 1.00 C ATOM 333 CE3 TRP A 24 46.208 12.455 -0.544 1.00 1.00 C ATOM 334 CZ2 TRP A 24 48.318 12.654 1.302 1.00 1.00 C ATOM 335 CZ3 TRP A 24 46.719 13.712 -0.180 1.00 1.00 C ATOM 336 CH2 TRP A 24 47.771 13.811 0.741 1.00 1.00 C ATOM 0 H TRP A 24 48.024 7.798 -1.934 1.00 1.00 H new ATOM 0 HA TRP A 24 45.336 8.043 -2.825 1.00 1.00 H new ATOM 0 HB2 TRP A 24 44.700 9.982 -1.376 1.00 1.00 H new ATOM 0 HB3 TRP A 24 44.837 8.497 -0.456 1.00 1.00 H new ATOM 0 HD1 TRP A 24 47.347 8.121 0.759 1.00 1.00 H new ATOM 0 HE1 TRP A 24 48.845 9.852 1.957 1.00 1.00 H new ATOM 0 HE3 TRP A 24 45.397 12.390 -1.255 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 49.129 12.724 2.012 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 46.299 14.608 -0.613 1.00 1.00 H new ATOM 0 HH2 TRP A 24 48.158 14.781 1.017 1.00 1.00 H new ATOM 347 N LYS A 25 47.743 10.305 -2.487 1.00 1.00 N ATOM 348 CA LYS A 25 48.475 11.339 -3.208 1.00 1.00 C ATOM 349 C LYS A 25 47.511 12.259 -3.952 1.00 1.00 C ATOM 350 O LYS A 25 47.917 13.019 -4.830 1.00 1.00 O ATOM 351 CB LYS A 25 49.442 10.697 -4.204 1.00 1.00 C ATOM 352 CG LYS A 25 50.881 10.929 -3.741 1.00 1.00 C ATOM 353 CD LYS A 25 51.083 10.296 -2.363 1.00 1.00 C ATOM 354 CE LYS A 25 52.344 9.430 -2.378 1.00 1.00 C ATOM 355 NZ LYS A 25 52.177 8.328 -3.367 1.00 1.00 N ATOM 0 H LYS A 25 48.034 10.174 -1.518 1.00 1.00 H new ATOM 0 HA LYS A 25 49.038 11.930 -2.485 1.00 1.00 H new ATOM 0 HB2 LYS A 25 49.242 9.628 -4.284 1.00 1.00 H new ATOM 0 HB3 LYS A 25 49.295 11.124 -5.196 1.00 1.00 H new ATOM 0 HG2 LYS A 25 51.579 10.496 -4.458 1.00 1.00 H new ATOM 0 HG3 LYS A 25 51.092 11.997 -3.696 1.00 1.00 H new ATOM 0 HD2 LYS A 25 51.172 11.073 -1.604 1.00 1.00 H new ATOM 0 HD3 LYS A 25 50.216 9.690 -2.099 1.00 1.00 H new ATOM 0 HE2 LYS A 25 53.212 10.037 -2.636 1.00 1.00 H new ATOM 0 HE3 LYS A 25 52.527 9.018 -1.386 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 52.695 7.487 -3.041 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 51.167 8.098 -3.463 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 52.552 8.629 -4.289 1.00 1.00 H new ATOM 369 N SER A 26 46.233 12.182 -3.594 1.00 1.00 N ATOM 370 CA SER A 26 45.220 13.013 -4.234 1.00 1.00 C ATOM 371 C SER A 26 44.841 12.440 -5.596 1.00 1.00 C ATOM 372 O SER A 26 45.610 12.531 -6.554 1.00 1.00 O ATOM 373 CB SER A 26 45.745 14.437 -4.406 1.00 1.00 C ATOM 374 OG SER A 26 46.719 14.703 -3.404 1.00 1.00 O ATOM 0 H SER A 26 45.877 11.558 -2.870 1.00 1.00 H new ATOM 0 HA SER A 26 44.334 13.028 -3.599 1.00 1.00 H new ATOM 0 HB2 SER A 26 46.183 14.558 -5.397 1.00 1.00 H new ATOM 0 HB3 SER A 26 44.925 15.151 -4.331 1.00 1.00 H new ATOM 0 HG SER A 26 47.613 14.510 -3.757 1.00 1.00 H new ATOM 380 N SER A 27 43.652 11.851 -5.675 1.00 1.00 N ATOM 381 CA SER A 27 43.182 11.268 -6.926 1.00 1.00 C ATOM 382 C SER A 27 42.833 12.361 -7.931 1.00 1.00 C ATOM 383 O SER A 27 42.405 12.077 -9.050 1.00 1.00 O ATOM 384 CB SER A 27 41.950 10.401 -6.667 1.00 1.00 C ATOM 385 OG SER A 27 40.832 11.239 -6.403 1.00 1.00 O ATOM 0 H SER A 27 43.001 11.765 -4.894 1.00 1.00 H new ATOM 0 HA SER A 27 43.981 10.652 -7.339 1.00 1.00 H new ATOM 0 HB2 SER A 27 41.748 9.768 -7.531 1.00 1.00 H new ATOM 0 HB3 SER A 27 42.129 9.738 -5.821 1.00 1.00 H new ATOM 0 HG SER A 27 40.040 10.686 -6.238 1.00 1.00 H new ATOM 391 N GLY A 28 43.019 13.613 -7.523 1.00 1.00 N ATOM 392 CA GLY A 28 42.721 14.742 -8.397 1.00 1.00 C ATOM 393 C GLY A 28 42.147 15.909 -7.601 1.00 1.00 C ATOM 394 O GLY A 28 41.084 16.435 -7.931 1.00 1.00 O ATOM 0 H GLY A 28 43.372 13.870 -6.601 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.628 15.059 -8.911 1.00 1.00 H new ATOM 0 HA3 GLY A 28 42.010 14.435 -9.164 1.00 1.00 H new ATOM 398 N ALA A 29 42.858 16.310 -6.552 1.00 1.00 N ATOM 399 CA ALA A 29 42.409 17.418 -5.716 1.00 1.00 C ATOM 400 C ALA A 29 40.945 17.238 -5.328 1.00 1.00 C ATOM 401 O ALA A 29 40.245 18.210 -5.045 1.00 1.00 O ATOM 402 CB ALA A 29 42.581 18.740 -6.465 1.00 1.00 C ATOM 0 H ALA A 29 43.740 15.888 -6.262 1.00 1.00 H new ATOM 0 HA ALA A 29 43.014 17.433 -4.809 1.00 1.00 H new ATOM 0 HB1 ALA A 29 42.243 19.562 -5.834 1.00 1.00 H new ATOM 0 HB2 ALA A 29 43.632 18.882 -6.715 1.00 1.00 H new ATOM 0 HB3 ALA A 29 41.990 18.719 -7.381 1.00 1.00 H new ATOM 408 N LEU A 30 40.491 15.987 -5.319 1.00 1.00 N ATOM 409 CA LEU A 30 39.108 15.684 -4.964 1.00 1.00 C ATOM 410 C LEU A 30 39.041 14.976 -3.615 1.00 1.00 C ATOM 411 O LEU A 30 38.031 15.044 -2.916 1.00 1.00 O ATOM 412 CB LEU A 30 38.480 14.793 -6.039 1.00 1.00 C ATOM 413 CG LEU A 30 37.027 14.491 -5.671 1.00 1.00 C ATOM 414 CD1 LEU A 30 36.132 14.719 -6.891 1.00 1.00 C ATOM 415 CD2 LEU A 30 36.908 13.034 -5.220 1.00 1.00 C ATOM 0 H LEU A 30 41.057 15.171 -5.552 1.00 1.00 H new ATOM 0 HA LEU A 30 38.556 16.622 -4.896 1.00 1.00 H new ATOM 0 HB2 LEU A 30 38.524 15.289 -7.008 1.00 1.00 H new ATOM 0 HB3 LEU A 30 39.043 13.864 -6.130 1.00 1.00 H new ATOM 0 HG LEU A 30 36.714 15.151 -4.862 1.00 1.00 H new ATOM 0 HD11 LEU A 30 35.096 14.503 -6.628 1.00 1.00 H new ATOM 0 HD12 LEU A 30 36.216 15.756 -7.215 1.00 1.00 H new ATOM 0 HD13 LEU A 30 36.445 14.060 -7.700 1.00 1.00 H new ATOM 0 HD21 LEU A 30 35.872 12.818 -4.957 1.00 1.00 H new ATOM 0 HD22 LEU A 30 37.222 12.376 -6.030 1.00 1.00 H new ATOM 0 HD23 LEU A 30 37.545 12.869 -4.351 1.00 1.00 H new ATOM 427 N ILE A 31 40.126 14.297 -3.253 1.00 1.00 N ATOM 428 CA ILE A 31 40.177 13.580 -1.985 1.00 1.00 C ATOM 429 C ILE A 31 40.145 14.555 -0.803 1.00 1.00 C ATOM 430 O ILE A 31 39.481 14.290 0.200 1.00 1.00 O ATOM 431 CB ILE A 31 41.435 12.690 -1.941 1.00 1.00 C ATOM 432 CG1 ILE A 31 41.021 11.234 -2.172 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.148 12.797 -0.585 1.00 1.00 C ATOM 434 CD1 ILE A 31 40.294 11.116 -3.512 1.00 1.00 C ATOM 0 H ILE A 31 40.974 14.229 -3.815 1.00 1.00 H new ATOM 0 HA ILE A 31 39.297 12.942 -1.904 1.00 1.00 H new ATOM 0 HB ILE A 31 42.122 13.026 -2.718 1.00 1.00 H new ATOM 0 HG12 ILE A 31 41.900 10.590 -2.165 1.00 1.00 H new ATOM 0 HG13 ILE A 31 40.372 10.897 -1.364 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.031 12.158 -0.587 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.449 13.830 -0.413 1.00 1.00 H new ATOM 0 HG23 ILE A 31 41.471 12.479 0.208 1.00 1.00 H new ATOM 0 HD11 ILE A 31 39.999 10.079 -3.676 1.00 1.00 H new ATOM 0 HD12 ILE A 31 39.406 11.748 -3.501 1.00 1.00 H new ATOM 0 HD13 ILE A 31 40.957 11.436 -4.315 1.00 1.00 H new ATOM 446 N PRO A 32 40.840 15.665 -0.890 1.00 1.00 N ATOM 447 CA PRO A 32 40.872 16.673 0.212 1.00 1.00 C ATOM 448 C PRO A 32 39.476 17.181 0.563 1.00 1.00 C ATOM 449 O PRO A 32 39.208 17.548 1.707 1.00 1.00 O ATOM 450 CB PRO A 32 41.741 17.808 -0.340 1.00 1.00 C ATOM 451 CG PRO A 32 42.525 17.208 -1.459 1.00 1.00 C ATOM 452 CD PRO A 32 41.666 16.084 -2.032 1.00 1.00 C ATOM 0 HA PRO A 32 41.265 16.249 1.136 1.00 1.00 H new ATOM 0 HB2 PRO A 32 41.126 18.636 -0.693 1.00 1.00 H new ATOM 0 HB3 PRO A 32 42.401 18.207 0.431 1.00 1.00 H new ATOM 0 HG2 PRO A 32 42.747 17.954 -2.222 1.00 1.00 H new ATOM 0 HG3 PRO A 32 43.480 16.823 -1.102 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.053 16.432 -2.864 1.00 1.00 H new ATOM 0 HD3 PRO A 32 42.277 15.263 -2.407 1.00 1.00 H new ATOM 460 N ALA A 33 38.591 17.198 -0.427 1.00 1.00 N ATOM 461 CA ALA A 33 37.225 17.662 -0.212 1.00 1.00 C ATOM 462 C ALA A 33 36.464 16.690 0.683 1.00 1.00 C ATOM 463 O ALA A 33 36.095 17.025 1.808 1.00 1.00 O ATOM 464 CB ALA A 33 36.502 17.798 -1.553 1.00 1.00 C ATOM 0 H ALA A 33 38.793 16.898 -1.381 1.00 1.00 H new ATOM 0 HA ALA A 33 37.265 18.635 0.279 1.00 1.00 H new ATOM 0 HB1 ALA A 33 35.483 18.145 -1.383 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.030 18.516 -2.180 1.00 1.00 H new ATOM 0 HB3 ALA A 33 36.477 16.830 -2.053 1.00 1.00 H new ATOM 470 N ILE A 34 36.232 15.484 0.175 1.00 1.00 N ATOM 471 CA ILE A 34 35.513 14.470 0.938 1.00 1.00 C ATOM 472 C ILE A 34 36.162 14.266 2.303 1.00 1.00 C ATOM 473 O ILE A 34 35.484 13.961 3.284 1.00 1.00 O ATOM 474 CB ILE A 34 35.508 13.147 0.172 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.604 13.275 -1.058 1.00 1.00 C ATOM 476 CG2 ILE A 34 34.979 12.033 1.077 1.00 1.00 C ATOM 477 CD1 ILE A 34 34.893 12.126 -2.026 1.00 1.00 C ATOM 0 H ILE A 34 36.529 15.186 -0.754 1.00 1.00 H new ATOM 0 HA ILE A 34 34.488 14.810 1.083 1.00 1.00 H new ATOM 0 HB ILE A 34 36.523 12.907 -0.143 1.00 1.00 H new ATOM 0 HG12 ILE A 34 33.557 13.256 -0.756 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.776 14.232 -1.551 1.00 1.00 H new ATOM 0 HG21 ILE A 34 34.976 11.090 0.530 1.00 1.00 H new ATOM 0 HG22 ILE A 34 35.620 11.941 1.954 1.00 1.00 H new ATOM 0 HG23 ILE A 34 33.964 12.272 1.393 1.00 1.00 H new ATOM 0 HD11 ILE A 34 34.250 12.217 -2.901 1.00 1.00 H new ATOM 0 HD12 ILE A 34 35.937 12.166 -2.337 1.00 1.00 H new ATOM 0 HD13 ILE A 34 34.699 11.175 -1.530 1.00 1.00 H new ATOM 489 N TYR A 35 37.478 14.438 2.359 1.00 1.00 N ATOM 490 CA TYR A 35 38.209 14.271 3.610 1.00 1.00 C ATOM 491 C TYR A 35 37.955 15.452 4.542 1.00 1.00 C ATOM 492 O TYR A 35 38.133 15.348 5.754 1.00 1.00 O ATOM 493 CB TYR A 35 39.707 14.153 3.328 1.00 1.00 C ATOM 494 CG TYR A 35 40.484 14.520 4.570 1.00 1.00 C ATOM 495 CD1 TYR A 35 40.570 13.615 5.635 1.00 1.00 C ATOM 496 CD2 TYR A 35 41.119 15.764 4.657 1.00 1.00 C ATOM 497 CE1 TYR A 35 41.290 13.955 6.787 1.00 1.00 C ATOM 498 CE2 TYR A 35 41.839 16.105 5.808 1.00 1.00 C ATOM 499 CZ TYR A 35 41.925 15.200 6.873 1.00 1.00 C ATOM 500 OH TYR A 35 42.634 15.535 8.008 1.00 1.00 O ATOM 0 H TYR A 35 38.057 14.691 1.559 1.00 1.00 H new ATOM 0 HA TYR A 35 37.858 13.360 4.094 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.951 13.136 3.021 1.00 1.00 H new ATOM 0 HB3 TYR A 35 39.986 14.810 2.504 1.00 1.00 H new ATOM 0 HD1 TYR A 35 40.081 12.654 5.568 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.053 16.462 3.835 1.00 1.00 H new ATOM 0 HE1 TYR A 35 41.355 13.257 7.609 1.00 1.00 H new ATOM 0 HE2 TYR A 35 42.328 17.066 5.875 1.00 1.00 H new ATOM 0 HH TYR A 35 43.013 16.433 7.904 1.00 1.00 H new ATOM 510 N MET A 36 37.539 16.575 3.964 1.00 1.00 N ATOM 511 CA MET A 36 37.263 17.770 4.753 1.00 1.00 C ATOM 512 C MET A 36 35.871 17.697 5.370 1.00 1.00 C ATOM 513 O MET A 36 35.668 18.090 6.519 1.00 1.00 O ATOM 514 CB MET A 36 37.366 19.014 3.869 1.00 1.00 C ATOM 515 CG MET A 36 37.077 20.262 4.706 1.00 1.00 C ATOM 516 SD MET A 36 37.837 21.705 3.921 1.00 1.00 S ATOM 517 CE MET A 36 36.699 21.827 2.519 1.00 1.00 C ATOM 0 H MET A 36 37.387 16.682 2.961 1.00 1.00 H new ATOM 0 HA MET A 36 38.000 17.831 5.554 1.00 1.00 H new ATOM 0 HB2 MET A 36 38.362 19.080 3.431 1.00 1.00 H new ATOM 0 HB3 MET A 36 36.658 18.945 3.043 1.00 1.00 H new ATOM 0 HG2 MET A 36 36.001 20.410 4.798 1.00 1.00 H new ATOM 0 HG3 MET A 36 37.469 20.135 5.715 1.00 1.00 H new ATOM 0 HE1 MET A 36 36.909 22.738 1.958 1.00 1.00 H new ATOM 0 HE2 MET A 36 36.829 20.962 1.868 1.00 1.00 H new ATOM 0 HE3 MET A 36 35.673 21.855 2.885 1.00 1.00 H new ATOM 527 N LEU A 37 34.914 17.189 4.600 1.00 1.00 N ATOM 528 CA LEU A 37 33.543 17.067 5.082 1.00 1.00 C ATOM 529 C LEU A 37 33.434 15.946 6.110 1.00 1.00 C ATOM 530 O LEU A 37 32.334 15.513 6.455 1.00 1.00 O ATOM 531 CB LEU A 37 32.601 16.782 3.911 1.00 1.00 C ATOM 532 CG LEU A 37 32.885 17.766 2.775 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.913 17.511 1.623 1.00 1.00 C ATOM 534 CD2 LEU A 37 32.704 19.198 3.286 1.00 1.00 C ATOM 0 H LEU A 37 35.061 16.857 3.647 1.00 1.00 H new ATOM 0 HA LEU A 37 33.259 18.007 5.555 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.737 15.758 3.562 1.00 1.00 H new ATOM 0 HB3 LEU A 37 31.564 16.873 4.234 1.00 1.00 H new ATOM 0 HG LEU A 37 33.908 17.630 2.424 1.00 1.00 H new ATOM 0 HD11 LEU A 37 32.116 18.213 0.814 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.039 16.491 1.259 1.00 1.00 H new ATOM 0 HD13 LEU A 37 30.890 17.647 1.973 1.00 1.00 H new ATOM 0 HD21 LEU A 37 32.906 19.901 2.478 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.681 19.333 3.637 1.00 1.00 H new ATOM 0 HD23 LEU A 37 33.396 19.381 4.108 1.00 1.00 H new ATOM 546 N VAL A 38 34.581 15.481 6.596 1.00 1.00 N ATOM 547 CA VAL A 38 34.602 14.411 7.585 1.00 1.00 C ATOM 548 C VAL A 38 35.626 14.707 8.675 1.00 1.00 C ATOM 549 O VAL A 38 35.560 14.152 9.772 1.00 1.00 O ATOM 550 CB VAL A 38 34.943 13.081 6.908 1.00 1.00 C ATOM 551 CG1 VAL A 38 35.371 12.063 7.966 1.00 1.00 C ATOM 552 CG2 VAL A 38 33.712 12.557 6.167 1.00 1.00 C ATOM 0 H VAL A 38 35.501 15.826 6.323 1.00 1.00 H new ATOM 0 HA VAL A 38 33.614 14.344 8.041 1.00 1.00 H new ATOM 0 HB VAL A 38 35.758 13.233 6.200 1.00 1.00 H new ATOM 0 HG11 VAL A 38 35.614 11.116 7.483 1.00 1.00 H new ATOM 0 HG12 VAL A 38 36.248 12.435 8.495 1.00 1.00 H new ATOM 0 HG13 VAL A 38 34.557 11.911 8.675 1.00 1.00 H new ATOM 0 HG21 VAL A 38 33.954 11.610 5.684 1.00 1.00 H new ATOM 0 HG22 VAL A 38 32.898 12.406 6.876 1.00 1.00 H new ATOM 0 HG23 VAL A 38 33.406 13.281 5.412 1.00 1.00 H new ATOM 562 N PHE A 39 36.572 15.589 8.369 1.00 1.00 N ATOM 563 CA PHE A 39 37.603 15.952 9.334 1.00 1.00 C ATOM 564 C PHE A 39 37.012 16.819 10.439 1.00 1.00 C ATOM 565 O PHE A 39 37.352 16.665 11.612 1.00 1.00 O ATOM 566 CB PHE A 39 38.732 16.712 8.634 1.00 1.00 C ATOM 567 CG PHE A 39 39.430 17.605 9.632 1.00 1.00 C ATOM 568 CD1 PHE A 39 39.845 17.086 10.865 1.00 1.00 C ATOM 569 CD2 PHE A 39 39.662 18.951 9.326 1.00 1.00 C ATOM 570 CE1 PHE A 39 40.491 17.912 11.791 1.00 1.00 C ATOM 571 CE2 PHE A 39 40.309 19.778 10.253 1.00 1.00 C ATOM 572 CZ PHE A 39 40.723 19.259 11.485 1.00 1.00 C ATOM 0 H PHE A 39 36.646 16.062 7.468 1.00 1.00 H new ATOM 0 HA PHE A 39 38.003 15.039 9.775 1.00 1.00 H new ATOM 0 HB2 PHE A 39 39.443 16.010 8.199 1.00 1.00 H new ATOM 0 HB3 PHE A 39 38.330 17.308 7.815 1.00 1.00 H new ATOM 0 HD1 PHE A 39 39.666 16.047 11.101 1.00 1.00 H new ATOM 0 HD2 PHE A 39 39.342 19.352 8.375 1.00 1.00 H new ATOM 0 HE1 PHE A 39 40.811 17.511 12.742 1.00 1.00 H new ATOM 0 HE2 PHE A 39 40.488 20.817 10.017 1.00 1.00 H new ATOM 0 HZ PHE A 39 41.221 19.897 12.200 1.00 1.00 H new ATOM 582 N LEU A 40 36.123 17.729 10.053 1.00 1.00 N ATOM 583 CA LEU A 40 35.484 18.621 11.013 1.00 1.00 C ATOM 584 C LEU A 40 34.032 18.211 11.236 1.00 1.00 C ATOM 585 O LEU A 40 33.382 18.680 12.171 1.00 1.00 O ATOM 586 CB LEU A 40 35.539 20.062 10.503 1.00 1.00 C ATOM 587 CG LEU A 40 34.943 20.131 9.097 1.00 1.00 C ATOM 588 CD1 LEU A 40 33.894 21.245 9.040 1.00 1.00 C ATOM 589 CD2 LEU A 40 36.053 20.427 8.086 1.00 1.00 C ATOM 0 H LEU A 40 35.830 17.868 9.086 1.00 1.00 H new ATOM 0 HA LEU A 40 36.019 18.552 11.960 1.00 1.00 H new ATOM 0 HB2 LEU A 40 34.987 20.718 11.176 1.00 1.00 H new ATOM 0 HB3 LEU A 40 36.570 20.415 10.490 1.00 1.00 H new ATOM 0 HG LEU A 40 34.474 19.177 8.855 1.00 1.00 H new ATOM 0 HD11 LEU A 40 33.469 21.294 8.037 1.00 1.00 H new ATOM 0 HD12 LEU A 40 33.102 21.036 9.760 1.00 1.00 H new ATOM 0 HD13 LEU A 40 34.363 22.199 9.282 1.00 1.00 H new ATOM 0 HD21 LEU A 40 35.628 20.476 7.083 1.00 1.00 H new ATOM 0 HD22 LEU A 40 36.521 21.381 8.329 1.00 1.00 H new ATOM 0 HD23 LEU A 40 36.801 19.635 8.125 1.00 1.00 H new ATOM 601 N LEU A 41 33.530 17.336 10.371 1.00 1.00 N ATOM 602 CA LEU A 41 32.153 16.871 10.482 1.00 1.00 C ATOM 603 C LEU A 41 32.063 15.374 10.194 1.00 1.00 C ATOM 604 O LEU A 41 31.483 14.959 9.190 1.00 1.00 O ATOM 605 CB LEU A 41 31.265 17.633 9.495 1.00 1.00 C ATOM 606 CG LEU A 41 30.835 18.964 10.114 1.00 1.00 C ATOM 607 CD1 LEU A 41 30.548 19.976 9.001 1.00 1.00 C ATOM 608 CD2 LEU A 41 29.569 18.755 10.948 1.00 1.00 C ATOM 0 H LEU A 41 34.052 16.937 9.591 1.00 1.00 H new ATOM 0 HA LEU A 41 31.811 17.054 11.501 1.00 1.00 H new ATOM 0 HB2 LEU A 41 31.806 17.811 8.566 1.00 1.00 H new ATOM 0 HB3 LEU A 41 30.388 17.037 9.244 1.00 1.00 H new ATOM 0 HG LEU A 41 31.634 19.341 10.753 1.00 1.00 H new ATOM 0 HD11 LEU A 41 30.242 20.925 9.442 1.00 1.00 H new ATOM 0 HD12 LEU A 41 31.448 20.127 8.405 1.00 1.00 H new ATOM 0 HD13 LEU A 41 29.750 19.598 8.362 1.00 1.00 H new ATOM 0 HD21 LEU A 41 29.263 19.704 11.389 1.00 1.00 H new ATOM 0 HD22 LEU A 41 28.771 18.377 10.309 1.00 1.00 H new ATOM 0 HD23 LEU A 41 29.770 18.035 11.741 1.00 1.00 H new ATOM 620 N GLY A 42 32.640 14.569 11.080 1.00 1.00 N ATOM 621 CA GLY A 42 32.616 13.121 10.909 1.00 1.00 C ATOM 622 C GLY A 42 33.717 12.458 11.729 1.00 1.00 C ATOM 623 O GLY A 42 33.660 11.260 12.008 1.00 1.00 O ATOM 0 H GLY A 42 33.126 14.891 11.917 1.00 1.00 H new ATOM 0 HA2 GLY A 42 31.645 12.731 11.214 1.00 1.00 H new ATOM 0 HA3 GLY A 42 32.743 12.873 9.855 1.00 1.00 H new ATOM 627 N THR A 43 34.715 13.249 12.113 1.00 1.00 N ATOM 628 CA THR A 43 35.830 12.742 12.904 1.00 1.00 C ATOM 629 C THR A 43 35.964 13.533 14.201 1.00 1.00 C ATOM 630 O THR A 43 36.219 12.966 15.262 1.00 1.00 O ATOM 631 CB THR A 43 37.128 12.846 12.099 1.00 1.00 C ATOM 632 OG1 THR A 43 37.239 11.724 11.235 1.00 1.00 O ATOM 633 CG2 THR A 43 38.326 12.880 13.050 1.00 1.00 C ATOM 0 H THR A 43 34.774 14.242 11.889 1.00 1.00 H new ATOM 0 HA THR A 43 35.639 11.697 13.148 1.00 1.00 H new ATOM 0 HB THR A 43 37.113 13.762 11.508 1.00 1.00 H new ATOM 0 HG1 THR A 43 38.069 11.790 10.718 1.00 1.00 H new ATOM 0 HG21 THR A 43 39.247 12.954 12.472 1.00 1.00 H new ATOM 0 HG22 THR A 43 38.242 13.743 13.711 1.00 1.00 H new ATOM 0 HG23 THR A 43 38.344 11.967 13.646 1.00 1.00 H new ATOM 641 N THR A 44 35.787 14.847 14.104 1.00 1.00 N ATOM 642 CA THR A 44 35.888 15.709 15.276 1.00 1.00 C ATOM 643 C THR A 44 35.083 15.130 16.434 1.00 1.00 C ATOM 644 O THR A 44 35.249 15.537 17.584 1.00 1.00 O ATOM 645 CB THR A 44 35.370 17.110 14.939 1.00 1.00 C ATOM 646 OG1 THR A 44 35.979 18.058 15.805 1.00 1.00 O ATOM 647 CG2 THR A 44 33.852 17.154 15.116 1.00 1.00 C ATOM 0 H THR A 44 35.575 15.335 13.234 1.00 1.00 H new ATOM 0 HA THR A 44 36.935 15.772 15.572 1.00 1.00 H new ATOM 0 HB THR A 44 35.617 17.350 13.905 1.00 1.00 H new ATOM 0 HG1 THR A 44 35.650 18.956 15.590 1.00 1.00 H new ATOM 0 HG21 THR A 44 33.486 18.152 14.875 1.00 1.00 H new ATOM 0 HG22 THR A 44 33.387 16.427 14.450 1.00 1.00 H new ATOM 0 HG23 THR A 44 33.599 16.914 16.149 1.00 1.00 H new ATOM 655 N GLY A 45 34.210 14.177 16.121 1.00 1.00 N ATOM 656 CA GLY A 45 33.382 13.547 17.143 1.00 1.00 C ATOM 657 C GLY A 45 34.189 13.279 18.407 1.00 1.00 C ATOM 658 O GLY A 45 34.314 14.147 19.272 1.00 1.00 O ATOM 0 H GLY A 45 34.058 13.826 15.175 1.00 1.00 H new ATOM 0 HA2 GLY A 45 32.534 14.191 17.378 1.00 1.00 H new ATOM 0 HA3 GLY A 45 32.975 12.611 16.761 1.00 1.00 H new ATOM 662 N ASN A 46 34.736 12.072 18.510 1.00 1.00 N ATOM 663 CA ASN A 46 35.531 11.701 19.675 1.00 1.00 C ATOM 664 C ASN A 46 36.766 10.912 19.250 1.00 1.00 C ATOM 665 O ASN A 46 37.728 11.480 18.734 1.00 1.00 O ATOM 666 CB ASN A 46 34.688 10.859 20.634 1.00 1.00 C ATOM 667 CG ASN A 46 33.664 11.742 21.340 1.00 1.00 C ATOM 668 OD1 ASN A 46 32.462 11.487 21.258 1.00 1.00 O ATOM 669 ND2 ASN A 46 34.069 12.771 22.032 1.00 1.00 N ATOM 0 H ASN A 46 34.644 11.339 17.807 1.00 1.00 H new ATOM 0 HA ASN A 46 35.852 12.612 20.180 1.00 1.00 H new ATOM 0 HB2 ASN A 46 34.180 10.066 20.085 1.00 1.00 H new ATOM 0 HB3 ASN A 46 35.332 10.376 21.369 1.00 1.00 H new ATOM 0 HD21 ASN A 46 33.390 13.366 22.506 1.00 1.00 H new ATOM 0 HD22 ASN A 46 35.065 12.981 22.099 1.00 1.00 H new ATOM 676 N GLY A 47 36.732 9.601 19.470 1.00 1.00 N ATOM 677 CA GLY A 47 37.856 8.745 19.105 1.00 1.00 C ATOM 678 C GLY A 47 39.183 9.414 19.440 1.00 1.00 C ATOM 679 O GLY A 47 40.218 9.089 18.858 1.00 1.00 O ATOM 0 H GLY A 47 35.945 9.111 19.896 1.00 1.00 H new ATOM 0 HA2 GLY A 47 37.780 7.794 19.633 1.00 1.00 H new ATOM 0 HA3 GLY A 47 37.816 8.521 18.039 1.00 1.00 H new ATOM 683 N LEU A 48 39.145 10.353 20.383 1.00 1.00 N ATOM 684 CA LEU A 48 40.351 11.067 20.791 1.00 1.00 C ATOM 685 C LEU A 48 40.451 11.121 22.312 1.00 1.00 C ATOM 686 O LEU A 48 41.518 11.387 22.865 1.00 1.00 O ATOM 687 CB LEU A 48 40.332 12.489 20.228 1.00 1.00 C ATOM 688 CG LEU A 48 40.614 12.450 18.725 1.00 1.00 C ATOM 689 CD1 LEU A 48 39.888 13.607 18.039 1.00 1.00 C ATOM 690 CD2 LEU A 48 42.120 12.581 18.487 1.00 1.00 C ATOM 0 H LEU A 48 38.298 10.635 20.876 1.00 1.00 H new ATOM 0 HA LEU A 48 41.217 10.534 20.399 1.00 1.00 H new ATOM 0 HB2 LEU A 48 39.363 12.952 20.414 1.00 1.00 H new ATOM 0 HB3 LEU A 48 41.080 13.101 20.733 1.00 1.00 H new ATOM 0 HG LEU A 48 40.260 11.505 18.313 1.00 1.00 H new ATOM 0 HD11 LEU A 48 40.089 13.579 16.968 1.00 1.00 H new ATOM 0 HD12 LEU A 48 38.815 13.515 18.209 1.00 1.00 H new ATOM 0 HD13 LEU A 48 40.241 14.553 18.450 1.00 1.00 H new ATOM 0 HD21 LEU A 48 42.323 12.553 17.416 1.00 1.00 H new ATOM 0 HD22 LEU A 48 42.473 13.527 18.899 1.00 1.00 H new ATOM 0 HD23 LEU A 48 42.639 11.756 18.976 1.00 1.00 H new ATOM 702 N VAL A 49 39.332 10.868 22.982 1.00 1.00 N ATOM 703 CA VAL A 49 39.305 10.892 24.441 1.00 1.00 C ATOM 704 C VAL A 49 39.875 9.595 25.008 1.00 1.00 C ATOM 705 O VAL A 49 39.785 9.338 26.208 1.00 1.00 O ATOM 706 CB VAL A 49 37.869 11.080 24.933 1.00 1.00 C ATOM 707 CG1 VAL A 49 37.847 11.086 26.463 1.00 1.00 C ATOM 708 CG2 VAL A 49 37.324 12.412 24.412 1.00 1.00 C ATOM 0 H VAL A 49 38.438 10.646 22.543 1.00 1.00 H new ATOM 0 HA VAL A 49 39.918 11.725 24.785 1.00 1.00 H new ATOM 0 HB VAL A 49 37.250 10.262 24.565 1.00 1.00 H new ATOM 0 HG11 VAL A 49 36.823 11.220 26.812 1.00 1.00 H new ATOM 0 HG12 VAL A 49 38.236 10.139 26.836 1.00 1.00 H new ATOM 0 HG13 VAL A 49 38.466 11.903 26.833 1.00 1.00 H new ATOM 0 HG21 VAL A 49 36.301 12.548 24.761 1.00 1.00 H new ATOM 0 HG22 VAL A 49 37.945 13.228 24.781 1.00 1.00 H new ATOM 0 HG23 VAL A 49 37.338 12.409 23.322 1.00 1.00 H new ATOM 718 N LEU A 50 40.460 8.781 24.135 1.00 1.00 N ATOM 719 CA LEU A 50 41.042 7.512 24.561 1.00 1.00 C ATOM 720 C LEU A 50 42.386 7.281 23.878 1.00 1.00 C ATOM 721 O LEU A 50 42.940 6.184 23.932 1.00 1.00 O ATOM 722 CB LEU A 50 40.091 6.363 24.220 1.00 1.00 C ATOM 723 CG LEU A 50 39.473 6.601 22.842 1.00 1.00 C ATOM 724 CD1 LEU A 50 39.291 5.262 22.124 1.00 1.00 C ATOM 725 CD2 LEU A 50 38.111 7.280 23.006 1.00 1.00 C ATOM 0 H LEU A 50 40.544 8.974 23.137 1.00 1.00 H new ATOM 0 HA LEU A 50 41.198 7.549 25.639 1.00 1.00 H new ATOM 0 HB2 LEU A 50 40.631 5.416 24.229 1.00 1.00 H new ATOM 0 HB3 LEU A 50 39.307 6.290 24.974 1.00 1.00 H new ATOM 0 HG LEU A 50 40.132 7.241 22.254 1.00 1.00 H new ATOM 0 HD11 LEU A 50 38.850 5.433 21.142 1.00 1.00 H new ATOM 0 HD12 LEU A 50 40.260 4.777 22.008 1.00 1.00 H new ATOM 0 HD13 LEU A 50 38.633 4.621 22.711 1.00 1.00 H new ATOM 0 HD21 LEU A 50 37.669 7.450 22.024 1.00 1.00 H new ATOM 0 HD22 LEU A 50 37.454 6.639 23.594 1.00 1.00 H new ATOM 0 HD23 LEU A 50 38.239 8.234 23.517 1.00 1.00 H new ATOM 737 N TRP A 51 42.905 8.324 23.236 1.00 1.00 N ATOM 738 CA TRP A 51 44.186 8.224 22.546 1.00 1.00 C ATOM 739 C TRP A 51 45.294 8.857 23.381 1.00 1.00 C ATOM 740 O TRP A 51 46.269 8.197 23.737 1.00 1.00 O ATOM 741 CB TRP A 51 44.101 8.920 21.185 1.00 1.00 C ATOM 742 CG TRP A 51 45.244 9.871 21.033 1.00 1.00 C ATOM 743 CD1 TRP A 51 46.538 9.510 20.874 1.00 1.00 C ATOM 744 CD2 TRP A 51 45.221 11.327 21.023 1.00 1.00 C ATOM 745 NE1 TRP A 51 47.311 10.653 20.765 1.00 1.00 N ATOM 746 CE2 TRP A 51 46.545 11.799 20.851 1.00 1.00 C ATOM 747 CE3 TRP A 51 44.190 12.277 21.144 1.00 1.00 C ATOM 748 CZ2 TRP A 51 46.835 13.162 20.802 1.00 1.00 C ATOM 749 CZ3 TRP A 51 44.478 13.650 21.095 1.00 1.00 C ATOM 750 CH2 TRP A 51 45.799 14.092 20.925 1.00 1.00 C ATOM 0 H TRP A 51 42.462 9.241 23.180 1.00 1.00 H new ATOM 0 HA TRP A 51 44.419 7.170 22.398 1.00 1.00 H new ATOM 0 HB2 TRP A 51 44.123 8.180 20.385 1.00 1.00 H new ATOM 0 HB3 TRP A 51 43.156 9.456 21.098 1.00 1.00 H new ATOM 0 HD1 TRP A 51 46.907 8.496 20.838 1.00 1.00 H new ATOM 0 HE1 TRP A 51 48.323 10.649 20.637 1.00 1.00 H new ATOM 0 HE3 TRP A 51 43.170 11.947 21.275 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 47.853 13.497 20.670 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 43.679 14.370 21.189 1.00 1.00 H new ATOM 0 HH2 TRP A 51 46.015 15.150 20.889 1.00 1.00 H new ATOM 761 N THR A 52 45.136 10.140 23.690 1.00 1.00 N ATOM 762 CA THR A 52 46.130 10.851 24.486 1.00 1.00 C ATOM 763 C THR A 52 46.001 10.474 25.957 1.00 1.00 C ATOM 764 O THR A 52 46.990 10.439 26.689 1.00 1.00 O ATOM 765 CB THR A 52 45.945 12.360 24.325 1.00 1.00 C ATOM 766 OG1 THR A 52 46.891 13.041 25.138 1.00 1.00 O ATOM 767 CG2 THR A 52 44.528 12.753 24.748 1.00 1.00 C ATOM 0 H THR A 52 44.336 10.705 23.404 1.00 1.00 H new ATOM 0 HA THR A 52 47.122 10.569 24.135 1.00 1.00 H new ATOM 0 HB THR A 52 46.098 12.635 23.281 1.00 1.00 H new ATOM 0 HG1 THR A 52 46.775 14.009 25.035 1.00 1.00 H new ATOM 0 HG21 THR A 52 44.399 13.829 24.632 1.00 1.00 H new ATOM 0 HG22 THR A 52 43.804 12.231 24.122 1.00 1.00 H new ATOM 0 HG23 THR A 52 44.370 12.479 25.791 1.00 1.00 H new ATOM 775 N VAL A 53 44.774 10.191 26.381 1.00 1.00 N ATOM 776 CA VAL A 53 44.524 9.815 27.767 1.00 1.00 C ATOM 777 C VAL A 53 45.331 8.575 28.140 1.00 1.00 C ATOM 778 O VAL A 53 45.703 8.390 29.299 1.00 1.00 O ATOM 779 CB VAL A 53 43.033 9.536 27.971 1.00 1.00 C ATOM 780 CG1 VAL A 53 42.838 8.710 29.245 1.00 1.00 C ATOM 781 CG2 VAL A 53 42.282 10.862 28.105 1.00 1.00 C ATOM 0 H VAL A 53 43.943 10.214 25.790 1.00 1.00 H new ATOM 0 HA VAL A 53 44.831 10.641 28.409 1.00 1.00 H new ATOM 0 HB VAL A 53 42.646 8.982 27.116 1.00 1.00 H new ATOM 0 HG11 VAL A 53 41.776 8.511 29.391 1.00 1.00 H new ATOM 0 HG12 VAL A 53 43.375 7.766 29.152 1.00 1.00 H new ATOM 0 HG13 VAL A 53 43.224 9.264 30.101 1.00 1.00 H new ATOM 0 HG21 VAL A 53 41.220 10.665 28.250 1.00 1.00 H new ATOM 0 HG22 VAL A 53 42.669 11.415 28.961 1.00 1.00 H new ATOM 0 HG23 VAL A 53 42.421 11.452 27.199 1.00 1.00 H new ATOM 791 N PHE A 54 45.599 7.730 27.149 1.00 1.00 N ATOM 792 CA PHE A 54 46.364 6.511 27.386 1.00 1.00 C ATOM 793 C PHE A 54 47.853 6.763 27.175 1.00 1.00 C ATOM 794 O PHE A 54 48.590 5.870 26.756 1.00 1.00 O ATOM 795 CB PHE A 54 45.891 5.407 26.438 1.00 1.00 C ATOM 796 CG PHE A 54 45.857 4.090 27.176 1.00 1.00 C ATOM 797 CD1 PHE A 54 47.001 3.285 27.226 1.00 1.00 C ATOM 798 CD2 PHE A 54 44.681 3.673 27.810 1.00 1.00 C ATOM 799 CE1 PHE A 54 46.969 2.064 27.909 1.00 1.00 C ATOM 800 CE2 PHE A 54 44.648 2.452 28.493 1.00 1.00 C ATOM 801 CZ PHE A 54 45.792 1.648 28.544 1.00 1.00 C ATOM 0 H PHE A 54 45.301 7.865 26.183 1.00 1.00 H new ATOM 0 HA PHE A 54 46.204 6.198 28.418 1.00 1.00 H new ATOM 0 HB2 PHE A 54 44.900 5.645 26.051 1.00 1.00 H new ATOM 0 HB3 PHE A 54 46.560 5.338 25.580 1.00 1.00 H new ATOM 0 HD1 PHE A 54 47.909 3.606 26.737 1.00 1.00 H new ATOM 0 HD2 PHE A 54 43.798 4.294 27.772 1.00 1.00 H new ATOM 0 HE1 PHE A 54 47.852 1.443 27.946 1.00 1.00 H new ATOM 0 HE2 PHE A 54 43.740 2.130 28.981 1.00 1.00 H new ATOM 0 HZ PHE A 54 45.767 0.707 29.073 1.00 1.00 H new ATOM 811 N ARG A 55 48.289 7.984 27.465 1.00 1.00 N ATOM 812 CA ARG A 55 49.693 8.342 27.302 1.00 1.00 C ATOM 813 C ARG A 55 50.162 9.220 28.457 1.00 1.00 C ATOM 814 O ARG A 55 51.360 9.338 28.713 1.00 1.00 O ATOM 815 CB ARG A 55 49.892 9.088 25.980 1.00 1.00 C ATOM 816 CG ARG A 55 49.340 8.244 24.829 1.00 1.00 C ATOM 817 CD ARG A 55 49.582 8.967 23.504 1.00 1.00 C ATOM 818 NE ARG A 55 50.888 8.607 22.963 1.00 1.00 N ATOM 819 CZ ARG A 55 51.056 7.494 22.257 1.00 1.00 C ATOM 820 NH1 ARG A 55 50.042 6.702 22.036 1.00 1.00 N ATOM 821 NH2 ARG A 55 52.233 7.192 21.784 1.00 1.00 N ATOM 0 H ARG A 55 47.695 8.738 27.812 1.00 1.00 H new ATOM 0 HA ARG A 55 50.282 7.425 27.296 1.00 1.00 H new ATOM 0 HB2 ARG A 55 49.384 10.052 26.014 1.00 1.00 H new ATOM 0 HB3 ARG A 55 50.951 9.291 25.821 1.00 1.00 H new ATOM 0 HG2 ARG A 55 49.824 7.267 24.816 1.00 1.00 H new ATOM 0 HG3 ARG A 55 48.273 8.070 24.971 1.00 1.00 H new ATOM 0 HD2 ARG A 55 48.800 8.705 22.791 1.00 1.00 H new ATOM 0 HD3 ARG A 55 49.528 10.045 23.655 1.00 1.00 H new ATOM 0 HE ARG A 55 51.686 9.220 23.130 1.00 1.00 H new ATOM 0 HH11 ARG A 55 49.121 6.938 22.405 1.00 1.00 H new ATOM 0 HH12 ARG A 55 50.171 5.848 21.494 1.00 1.00 H new ATOM 0 HH21 ARG A 55 53.026 7.810 21.956 1.00 1.00 H new ATOM 0 HH22 ARG A 55 52.361 6.337 21.242 1.00 1.00 H new ATOM 835 N LYS A 56 49.211 9.834 29.153 1.00 1.00 N ATOM 836 CA LYS A 56 49.539 10.700 30.278 1.00 1.00 C ATOM 837 C LYS A 56 49.628 9.891 31.569 1.00 1.00 C ATOM 838 O LYS A 56 49.474 10.431 32.664 1.00 1.00 O ATOM 839 CB LYS A 56 48.478 11.792 30.426 1.00 1.00 C ATOM 840 CG LYS A 56 47.109 11.149 30.655 1.00 1.00 C ATOM 841 CD LYS A 56 46.572 11.561 32.027 1.00 1.00 C ATOM 842 CE LYS A 56 46.271 13.061 32.028 1.00 1.00 C ATOM 843 NZ LYS A 56 47.012 13.716 33.142 1.00 1.00 N ATOM 0 H LYS A 56 48.213 9.749 28.959 1.00 1.00 H new ATOM 0 HA LYS A 56 50.507 11.162 30.086 1.00 1.00 H new ATOM 0 HB2 LYS A 56 48.728 12.446 31.262 1.00 1.00 H new ATOM 0 HB3 LYS A 56 48.454 12.414 29.531 1.00 1.00 H new ATOM 0 HG2 LYS A 56 46.415 11.459 29.874 1.00 1.00 H new ATOM 0 HG3 LYS A 56 47.191 10.064 30.596 1.00 1.00 H new ATOM 0 HD2 LYS A 56 45.668 10.998 32.260 1.00 1.00 H new ATOM 0 HD3 LYS A 56 47.302 11.325 32.801 1.00 1.00 H new ATOM 0 HE2 LYS A 56 46.562 13.502 31.075 1.00 1.00 H new ATOM 0 HE3 LYS A 56 45.200 13.228 32.142 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 46.807 14.736 33.143 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 46.713 13.302 34.048 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 48.033 13.568 33.014 1.00 1.00 H new ATOM 857 N LYS A 57 49.881 8.595 31.430 1.00 1.00 N ATOM 858 CA LYS A 57 49.993 7.720 32.587 1.00 1.00 C ATOM 859 C LYS A 57 50.717 6.430 32.213 1.00 1.00 C ATOM 860 O LYS A 57 50.587 5.413 32.895 1.00 1.00 O ATOM 861 CB LYS A 57 48.603 7.390 33.132 1.00 1.00 C ATOM 862 CG LYS A 57 47.748 6.780 32.020 1.00 1.00 C ATOM 863 CD LYS A 57 47.420 5.327 32.368 1.00 1.00 C ATOM 864 CE LYS A 57 46.486 5.289 33.579 1.00 1.00 C ATOM 865 NZ LYS A 57 45.155 4.762 33.164 1.00 1.00 N ATOM 0 H LYS A 57 50.012 8.130 30.532 1.00 1.00 H new ATOM 0 HA LYS A 57 50.568 8.237 33.356 1.00 1.00 H new ATOM 0 HB2 LYS A 57 48.684 6.693 33.966 1.00 1.00 H new ATOM 0 HB3 LYS A 57 48.128 8.293 33.516 1.00 1.00 H new ATOM 0 HG2 LYS A 57 46.828 7.352 31.898 1.00 1.00 H new ATOM 0 HG3 LYS A 57 48.281 6.826 31.070 1.00 1.00 H new ATOM 0 HD2 LYS A 57 46.949 4.836 31.517 1.00 1.00 H new ATOM 0 HD3 LYS A 57 48.337 4.778 32.585 1.00 1.00 H new ATOM 0 HE2 LYS A 57 46.911 4.659 34.360 1.00 1.00 H new ATOM 0 HE3 LYS A 57 46.378 6.289 34.000 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 44.520 4.736 33.987 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 44.749 5.381 32.433 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 45.266 3.801 32.782 1.00 1.00 H new ATOM 879 N GLY A 58 51.480 6.481 31.125 1.00 1.00 N ATOM 880 CA GLY A 58 52.222 5.312 30.669 1.00 1.00 C ATOM 881 C GLY A 58 52.881 4.593 31.842 1.00 1.00 C ATOM 882 O GLY A 58 53.002 3.368 31.842 1.00 1.00 O ATOM 0 H GLY A 58 51.600 7.313 30.547 1.00 1.00 H new ATOM 0 HA2 GLY A 58 51.549 4.629 30.150 1.00 1.00 H new ATOM 0 HA3 GLY A 58 52.983 5.617 29.950 1.00 1.00 H new ATOM 886 N HIS A 59 53.305 5.363 32.838 1.00 1.00 N ATOM 887 CA HIS A 59 53.949 4.788 34.013 1.00 1.00 C ATOM 888 C HIS A 59 52.929 4.541 35.118 1.00 1.00 C ATOM 889 O HIS A 59 53.190 4.813 36.291 1.00 1.00 O ATOM 890 CB HIS A 59 55.040 5.732 34.525 1.00 1.00 C ATOM 891 CG HIS A 59 54.424 7.049 34.910 1.00 1.00 C ATOM 892 ND1 HIS A 59 53.146 7.534 34.788 1.00 1.00 N flip ATOM 893 CD2 HIS A 59 55.157 8.061 35.508 1.00 1.00 C flip ATOM 894 CE1 HIS A 59 53.083 8.825 35.302 1.00 1.00 C flip ATOM 895 NE2 HIS A 59 54.322 9.094 35.722 1.00 1.00 N flip ATOM 0 H HIS A 59 53.215 6.379 32.856 1.00 1.00 H new ATOM 0 HA HIS A 59 54.396 3.835 33.728 1.00 1.00 H new ATOM 0 HB2 HIS A 59 55.545 5.290 35.384 1.00 1.00 H new ATOM 0 HB3 HIS A 59 55.796 5.883 33.754 1.00 1.00 H new ATOM 0 HD2 HIS A 59 56.207 8.027 35.757 1.00 1.00 H new ATOM 0 HE1 HIS A 59 52.219 9.471 35.351 1.00 1.00 H new ATOM 0 HE2 HIS A 59 54.601 9.975 36.153 1.00 1.00 H new ATOM 903 N HIS A 60 51.765 4.025 34.738 1.00 1.00 N ATOM 904 CA HIS A 60 50.711 3.746 35.706 1.00 1.00 C ATOM 905 C HIS A 60 49.790 2.643 35.193 1.00 1.00 C ATOM 906 O HIS A 60 48.635 2.543 35.607 1.00 1.00 O ATOM 907 CB HIS A 60 49.895 5.013 35.970 1.00 1.00 C ATOM 908 CG HIS A 60 49.757 5.222 37.453 1.00 1.00 C ATOM 909 ND1 HIS A 60 50.857 5.359 38.285 1.00 1.00 N ATOM 910 CD2 HIS A 60 48.657 5.319 38.268 1.00 1.00 C ATOM 911 CE1 HIS A 60 50.399 5.530 39.538 1.00 1.00 C ATOM 912 NE2 HIS A 60 49.065 5.514 39.584 1.00 1.00 N ATOM 0 H HIS A 60 51.529 3.793 33.773 1.00 1.00 H new ATOM 0 HA HIS A 60 51.175 3.413 36.634 1.00 1.00 H new ATOM 0 HB2 HIS A 60 50.384 5.874 35.515 1.00 1.00 H new ATOM 0 HB3 HIS A 60 48.910 4.926 35.511 1.00 1.00 H new ATOM 0 HD1 HIS A 60 51.836 5.335 37.999 1.00 1.00 H new ATOM 0 HD2 HIS A 60 47.631 5.254 37.938 1.00 1.00 H new ATOM 0 HE1 HIS A 60 51.033 5.664 40.402 1.00 1.00 H new ATOM 920 N HIS A 61 50.310 1.819 34.289 1.00 1.00 N ATOM 921 CA HIS A 61 49.526 0.726 33.726 1.00 1.00 C ATOM 922 C HIS A 61 50.431 -0.267 33.005 1.00 1.00 C ATOM 923 O HIS A 61 50.049 -0.844 31.986 1.00 1.00 O ATOM 924 CB HIS A 61 48.488 1.278 32.747 1.00 1.00 C ATOM 925 CG HIS A 61 47.216 0.485 32.863 1.00 1.00 C ATOM 926 ND1 HIS A 61 45.975 1.033 32.578 1.00 1.00 N ATOM 927 CD2 HIS A 61 46.975 -0.815 33.231 1.00 1.00 C ATOM 928 CE1 HIS A 61 45.052 0.075 32.778 1.00 1.00 C ATOM 929 NE2 HIS A 61 45.608 -1.072 33.176 1.00 1.00 N ATOM 0 H HIS A 61 51.263 1.886 33.933 1.00 1.00 H new ATOM 0 HA HIS A 61 49.018 0.211 34.541 1.00 1.00 H new ATOM 0 HB2 HIS A 61 48.294 2.329 32.961 1.00 1.00 H new ATOM 0 HB3 HIS A 61 48.870 1.225 31.728 1.00 1.00 H new ATOM 0 HD2 HIS A 61 47.731 -1.530 33.519 1.00 1.00 H new ATOM 0 HE1 HIS A 61 43.991 0.216 32.634 1.00 1.00 H new ATOM 0 HE2 HIS A 61 45.133 -1.948 33.393 1.00 1.00 H new ATOM 937 N HIS A 62 51.632 -0.462 33.540 1.00 1.00 N ATOM 938 CA HIS A 62 52.584 -1.389 32.938 1.00 1.00 C ATOM 939 C HIS A 62 53.513 -1.966 34.001 1.00 1.00 C ATOM 940 O HIS A 62 54.298 -1.243 34.614 1.00 1.00 O ATOM 941 CB HIS A 62 53.411 -0.668 31.872 1.00 1.00 C ATOM 942 CG HIS A 62 53.606 -1.576 30.689 1.00 1.00 C ATOM 943 ND1 HIS A 62 52.542 -2.192 30.047 1.00 1.00 N ATOM 944 CD2 HIS A 62 54.734 -1.983 30.020 1.00 1.00 C ATOM 945 CE1 HIS A 62 53.048 -2.929 29.041 1.00 1.00 C ATOM 946 NE2 HIS A 62 54.379 -2.837 28.980 1.00 1.00 N ATOM 0 H HIS A 62 51.967 0.005 34.382 1.00 1.00 H new ATOM 0 HA HIS A 62 52.028 -2.204 32.476 1.00 1.00 H new ATOM 0 HB2 HIS A 62 52.906 0.247 31.562 1.00 1.00 H new ATOM 0 HB3 HIS A 62 54.377 -0.375 32.283 1.00 1.00 H new ATOM 0 HD2 HIS A 62 55.743 -1.686 30.264 1.00 1.00 H new ATOM 0 HE1 HIS A 62 52.450 -3.523 28.365 1.00 1.00 H new ATOM 0 HE2 HIS A 62 55.002 -3.294 28.314 1.00 1.00 H new ATOM 954 N HIS A 63 53.419 -3.276 34.214 1.00 1.00 N ATOM 955 CA HIS A 63 54.256 -3.941 35.205 1.00 1.00 C ATOM 956 C HIS A 63 54.147 -5.456 35.068 1.00 1.00 C ATOM 957 O HIS A 63 53.762 -6.147 36.011 1.00 1.00 O ATOM 958 CB HIS A 63 53.831 -3.521 36.613 1.00 1.00 C ATOM 959 CG HIS A 63 52.330 -3.497 36.698 1.00 1.00 C ATOM 960 ND1 HIS A 63 51.586 -4.630 36.988 1.00 1.00 N ATOM 961 CD2 HIS A 63 51.419 -2.483 36.531 1.00 1.00 C ATOM 962 CE1 HIS A 63 50.288 -4.275 36.989 1.00 1.00 C ATOM 963 NE2 HIS A 63 50.130 -2.977 36.716 1.00 1.00 N ATOM 0 H HIS A 63 52.776 -3.893 33.717 1.00 1.00 H new ATOM 0 HA HIS A 63 55.292 -3.646 35.036 1.00 1.00 H new ATOM 0 HB2 HIS A 63 54.236 -4.215 37.349 1.00 1.00 H new ATOM 0 HB3 HIS A 63 54.235 -2.536 36.848 1.00 1.00 H new ATOM 0 HD1 HIS A 63 51.955 -5.564 37.168 1.00 1.00 H new ATOM 0 HD2 HIS A 63 51.665 -1.459 36.293 1.00 1.00 H new ATOM 0 HE1 HIS A 63 49.474 -4.956 37.186 1.00 1.00 H new ATOM 971 N HIS A 64 54.489 -5.964 33.889 1.00 1.00 N ATOM 972 CA HIS A 64 54.426 -7.400 33.641 1.00 1.00 C ATOM 973 C HIS A 64 54.955 -8.177 34.843 1.00 1.00 C ATOM 974 O HIS A 64 56.140 -8.467 34.859 1.00 1.00 O ATOM 975 CB HIS A 64 55.249 -7.753 32.400 1.00 1.00 C ATOM 976 CG HIS A 64 54.394 -7.604 31.172 1.00 1.00 C ATOM 977 ND1 HIS A 64 54.155 -6.371 30.583 1.00 1.00 N ATOM 978 CD2 HIS A 64 53.715 -8.521 30.409 1.00 1.00 C ATOM 979 CE1 HIS A 64 53.362 -6.578 29.515 1.00 1.00 C ATOM 980 NE2 HIS A 64 53.064 -7.871 29.364 1.00 1.00 N ATOM 981 OXT HIS A 64 54.168 -8.468 35.728 1.00 1.00 O ATOM 0 H HIS A 64 54.810 -5.409 33.096 1.00 1.00 H new ATOM 0 HA HIS A 64 53.384 -7.675 33.476 1.00 1.00 H new ATOM 0 HB2 HIS A 64 56.120 -7.101 32.331 1.00 1.00 H new ATOM 0 HB3 HIS A 64 55.621 -8.775 32.476 1.00 1.00 H new ATOM 0 HD2 HIS A 64 53.690 -9.585 30.592 1.00 1.00 H new ATOM 0 HE1 HIS A 64 53.010 -5.794 28.860 1.00 1.00 H new ATOM 0 HE2 HIS A 64 52.484 -8.292 28.638 1.00 1.00 H new TER 989 HIS A 64