USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 350 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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN :FLIP amide:sc= -0.454 F(o=-1.9,f=-0.45) USER MOD Single : A 28 HIS :FLIP no HE2:sc= -0.016 F(o=-0.73,f=-0.016) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.175 K(o=-0.18,f=-4.2!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -0.952! C(o=-2.2!,f=-0.95!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -120:sc= -0.648! USER MOD Single : A 43 HIS : no HE2:sc= -4.5! C(o=-4.5!,f=-9.5!) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0826 USER MOD Single : A 48 MET CE :methyl 161:sc= -0.0357 (180deg=-0.46) USER MOD Single : A 52 ASN :FLIP amide:sc= -1.07 F(o=-1.9!,f=-1.1) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N TYR A 4 -4.936 -3.928 5.504 1.00 0.22 N ATOM 36 CA TYR A 4 -5.768 -5.159 5.544 1.00 0.23 C ATOM 37 C TYR A 4 -6.049 -5.631 6.972 1.00 0.23 C ATOM 38 O TYR A 4 -5.383 -5.246 7.910 1.00 0.37 O ATOM 39 CB TYR A 4 -5.012 -6.264 4.819 1.00 0.20 C ATOM 40 CG TYR A 4 -5.458 -6.320 3.355 1.00 0.13 C ATOM 41 CD1 TYR A 4 -6.709 -6.799 3.023 1.00 0.24 C ATOM 42 CD2 TYR A 4 -4.614 -5.900 2.349 1.00 0.33 C ATOM 43 CE1 TYR A 4 -7.109 -6.856 1.703 1.00 0.44 C ATOM 44 CE2 TYR A 4 -5.014 -5.957 1.030 1.00 0.51 C ATOM 45 CZ TYR A 4 -6.265 -6.433 0.697 1.00 0.55 C ATOM 46 OH TYR A 4 -6.664 -6.495 -0.622 1.00 0.78 O ATOM 0 HA TYR A 4 -6.724 -4.933 5.072 1.00 0.23 H new ATOM 0 HB2 TYR A 4 -3.939 -6.081 4.876 1.00 0.20 H new ATOM 0 HB3 TYR A 4 -5.198 -7.223 5.303 1.00 0.20 H new ATOM 0 HD1 TYR A 4 -7.380 -7.132 3.801 1.00 0.24 H new ATOM 0 HD2 TYR A 4 -3.632 -5.523 2.595 1.00 0.33 H new ATOM 0 HE1 TYR A 4 -8.090 -7.235 1.456 1.00 0.44 H new ATOM 0 HE2 TYR A 4 -4.342 -5.626 0.252 1.00 0.51 H new ATOM 0 HH TYR A 4 -5.947 -6.156 -1.197 1.00 0.78 H new ATOM 56 N VAL A 5 -7.069 -6.440 7.090 1.00 0.18 N ATOM 57 CA VAL A 5 -7.462 -6.989 8.419 1.00 0.17 C ATOM 58 C VAL A 5 -7.931 -8.431 8.251 1.00 0.15 C ATOM 59 O VAL A 5 -7.756 -9.005 7.205 1.00 0.15 O ATOM 60 CB VAL A 5 -8.641 -6.199 8.960 1.00 0.15 C ATOM 61 CG1 VAL A 5 -8.321 -4.700 8.966 1.00 0.15 C ATOM 62 CG2 VAL A 5 -9.850 -6.458 8.064 1.00 0.11 C ATOM 0 H VAL A 5 -7.653 -6.747 6.312 1.00 0.18 H new ATOM 0 HA VAL A 5 -6.607 -6.930 9.092 1.00 0.17 H new ATOM 0 HB VAL A 5 -8.851 -6.513 9.982 1.00 0.15 H new ATOM 0 HG11 VAL A 5 -9.175 -4.147 9.356 1.00 0.15 H new ATOM 0 HG12 VAL A 5 -7.451 -4.516 9.597 1.00 0.15 H new ATOM 0 HG13 VAL A 5 -8.109 -4.369 7.949 1.00 0.15 H new ATOM 0 HG21 VAL A 5 -10.707 -5.898 8.438 1.00 0.11 H new ATOM 0 HG22 VAL A 5 -9.624 -6.139 7.047 1.00 0.11 H new ATOM 0 HG23 VAL A 5 -10.083 -7.523 8.067 1.00 0.11 H new ATOM 72 N GLN A 6 -8.478 -8.996 9.297 1.00 0.17 N ATOM 73 CA GLN A 6 -8.976 -10.406 9.207 1.00 0.16 C ATOM 74 C GLN A 6 -10.275 -10.528 9.971 1.00 0.15 C ATOM 75 O GLN A 6 -10.292 -10.791 11.153 1.00 0.20 O ATOM 76 CB GLN A 6 -8.000 -11.405 9.807 1.00 0.20 C ATOM 77 CG GLN A 6 -6.586 -11.131 9.319 1.00 0.22 C ATOM 78 CD GLN A 6 -5.825 -12.461 9.258 1.00 0.29 C ATOM 79 OE1 GLN A 6 -6.402 -13.490 8.689 1.00 0.39 O flip ATOM 80 NE2 GLN A 6 -4.708 -12.573 9.721 1.00 0.25 N flip ATOM 0 H GLN A 6 -8.602 -8.547 10.205 1.00 0.17 H new ATOM 0 HA GLN A 6 -9.103 -10.630 8.148 1.00 0.16 H new ATOM 0 HB2 GLN A 6 -8.033 -11.345 10.895 1.00 0.20 H new ATOM 0 HB3 GLN A 6 -8.295 -12.418 9.534 1.00 0.20 H new ATOM 0 HG2 GLN A 6 -6.609 -10.663 8.335 1.00 0.22 H new ATOM 0 HG3 GLN A 6 -6.081 -10.437 9.991 1.00 0.22 H new ATOM 0 HE21 GLN A 6 -4.257 -11.773 10.164 1.00 0.25 H new ATOM 0 HE22 GLN A 6 -4.221 -13.467 9.666 1.00 0.25 H new ATOM 89 N ALA A 7 -11.324 -10.369 9.243 1.00 0.15 N ATOM 90 CA ALA A 7 -12.688 -10.448 9.814 1.00 0.14 C ATOM 91 C ALA A 7 -12.780 -11.183 11.159 1.00 0.13 C ATOM 92 O ALA A 7 -12.606 -12.381 11.238 1.00 0.15 O ATOM 93 CB ALA A 7 -13.555 -11.161 8.792 1.00 0.14 C ATOM 0 H ALA A 7 -11.298 -10.181 8.241 1.00 0.15 H new ATOM 0 HA ALA A 7 -13.018 -9.430 10.022 1.00 0.14 H new ATOM 0 HB1 ALA A 7 -14.573 -11.242 9.172 1.00 0.14 H new ATOM 0 HB2 ALA A 7 -13.559 -10.595 7.860 1.00 0.14 H new ATOM 0 HB3 ALA A 7 -13.156 -12.158 8.609 1.00 0.14 H new ATOM 99 N LEU A 8 -13.056 -10.423 12.190 1.00 0.12 N ATOM 100 CA LEU A 8 -13.177 -11.009 13.549 1.00 0.15 C ATOM 101 C LEU A 8 -14.462 -11.821 13.634 1.00 0.30 C ATOM 102 O LEU A 8 -14.481 -12.909 14.175 1.00 0.40 O ATOM 103 CB LEU A 8 -13.250 -9.848 14.551 1.00 0.23 C ATOM 104 CG LEU A 8 -12.813 -10.327 15.937 1.00 0.22 C ATOM 105 CD1 LEU A 8 -11.391 -9.826 16.205 1.00 1.26 C ATOM 106 CD2 LEU A 8 -13.756 -9.741 16.989 1.00 1.32 C ATOM 0 H LEU A 8 -13.203 -9.415 12.142 1.00 0.12 H new ATOM 0 HA LEU A 8 -12.327 -11.657 13.766 1.00 0.15 H new ATOM 0 HB2 LEU A 8 -12.609 -9.030 14.221 1.00 0.23 H new ATOM 0 HB3 LEU A 8 -14.267 -9.458 14.595 1.00 0.23 H new ATOM 0 HG LEU A 8 -12.841 -11.416 15.983 1.00 0.22 H new ATOM 0 HD11 LEU A 8 -11.067 -10.161 17.190 1.00 1.26 H new ATOM 0 HD12 LEU A 8 -10.716 -10.223 15.447 1.00 1.26 H new ATOM 0 HD13 LEU A 8 -11.376 -8.737 16.169 1.00 1.26 H new ATOM 0 HD21 LEU A 8 -13.451 -10.078 17.980 1.00 1.32 H new ATOM 0 HD22 LEU A 8 -13.716 -8.653 16.948 1.00 1.32 H new ATOM 0 HD23 LEU A 8 -14.775 -10.074 16.790 1.00 1.32 H new ATOM 118 N PHE A 9 -15.519 -11.250 13.115 1.00 0.36 N ATOM 119 CA PHE A 9 -16.830 -11.944 13.130 1.00 0.49 C ATOM 120 C PHE A 9 -17.376 -11.948 11.721 1.00 0.36 C ATOM 121 O PHE A 9 -16.772 -11.448 10.793 1.00 0.24 O ATOM 122 CB PHE A 9 -17.848 -11.162 13.967 1.00 0.74 C ATOM 123 CG PHE A 9 -18.161 -11.897 15.273 1.00 1.00 C ATOM 124 CD1 PHE A 9 -18.936 -13.044 15.266 1.00 0.89 C ATOM 125 CD2 PHE A 9 -17.697 -11.407 16.479 1.00 1.41 C ATOM 126 CE1 PHE A 9 -19.244 -13.685 16.450 1.00 1.20 C ATOM 127 CE2 PHE A 9 -18.005 -12.051 17.661 1.00 1.72 C ATOM 128 CZ PHE A 9 -18.779 -13.191 17.647 1.00 1.61 C ATOM 0 H PHE A 9 -15.524 -10.327 12.680 1.00 0.36 H new ATOM 0 HA PHE A 9 -16.684 -12.945 13.537 1.00 0.49 H new ATOM 0 HB2 PHE A 9 -17.457 -10.169 14.189 1.00 0.74 H new ATOM 0 HB3 PHE A 9 -18.765 -11.023 13.395 1.00 0.74 H new ATOM 0 HD1 PHE A 9 -19.302 -13.440 14.330 1.00 0.89 H new ATOM 0 HD2 PHE A 9 -17.089 -10.514 16.497 1.00 1.41 H new ATOM 0 HE1 PHE A 9 -19.852 -14.577 16.436 1.00 1.20 H new ATOM 0 HE2 PHE A 9 -17.638 -11.660 18.599 1.00 1.72 H new ATOM 0 HZ PHE A 9 -19.020 -13.695 18.572 1.00 1.61 H new ATOM 138 N ASP A 10 -18.503 -12.519 11.609 1.00 0.41 N ATOM 139 CA ASP A 10 -19.177 -12.604 10.317 1.00 0.30 C ATOM 140 C ASP A 10 -20.055 -11.369 10.196 1.00 0.30 C ATOM 141 O ASP A 10 -20.612 -10.933 11.184 1.00 0.40 O ATOM 142 CB ASP A 10 -20.032 -13.863 10.343 1.00 0.25 C ATOM 143 CG ASP A 10 -19.507 -14.796 11.436 1.00 0.34 C ATOM 144 OD1 ASP A 10 -18.574 -15.520 11.128 1.00 0.16 O ATOM 145 OD2 ASP A 10 -20.068 -14.734 12.517 1.00 0.64 O ATOM 0 H ASP A 10 -19.009 -12.948 12.383 1.00 0.41 H new ATOM 0 HA ASP A 10 -18.485 -12.648 9.476 1.00 0.30 H new ATOM 0 HB2 ASP A 10 -21.074 -13.607 10.534 1.00 0.25 H new ATOM 0 HB3 ASP A 10 -19.999 -14.361 9.374 1.00 0.25 H new ATOM 150 N PHE A 11 -20.166 -10.821 9.016 1.00 0.35 N ATOM 151 CA PHE A 11 -21.019 -9.603 8.881 1.00 0.42 C ATOM 152 C PHE A 11 -22.007 -9.654 7.732 1.00 0.41 C ATOM 153 O PHE A 11 -21.625 -9.690 6.578 1.00 0.38 O ATOM 154 CB PHE A 11 -20.101 -8.406 8.634 1.00 0.39 C ATOM 155 CG PHE A 11 -20.957 -7.141 8.637 1.00 0.39 C ATOM 156 CD1 PHE A 11 -21.562 -6.726 9.803 1.00 0.39 C ATOM 157 CD2 PHE A 11 -21.166 -6.414 7.474 1.00 0.38 C ATOM 158 CE1 PHE A 11 -22.363 -5.609 9.814 1.00 0.38 C ATOM 159 CE2 PHE A 11 -21.968 -5.299 7.486 1.00 0.37 C ATOM 160 CZ PHE A 11 -22.566 -4.894 8.654 1.00 0.37 C ATOM 0 H PHE A 11 -19.718 -11.151 8.161 1.00 0.35 H new ATOM 0 HA PHE A 11 -21.597 -9.529 9.802 1.00 0.42 H new ATOM 0 HB2 PHE A 11 -19.335 -8.349 9.407 1.00 0.39 H new ATOM 0 HB3 PHE A 11 -19.584 -8.513 7.680 1.00 0.39 H new ATOM 0 HD1 PHE A 11 -21.406 -7.282 10.715 1.00 0.39 H new ATOM 0 HD2 PHE A 11 -20.695 -6.727 6.554 1.00 0.38 H new ATOM 0 HE1 PHE A 11 -22.834 -5.292 10.733 1.00 0.38 H new ATOM 0 HE2 PHE A 11 -22.128 -4.740 6.576 1.00 0.37 H new ATOM 0 HZ PHE A 11 -23.195 -4.016 8.663 1.00 0.37 H new ATOM 170 N ASP A 12 -23.268 -9.656 8.074 1.00 0.48 N ATOM 171 CA ASP A 12 -24.290 -9.692 7.009 1.00 0.48 C ATOM 172 C ASP A 12 -24.742 -8.262 6.745 1.00 0.49 C ATOM 173 O ASP A 12 -25.079 -7.555 7.674 1.00 0.54 O ATOM 174 CB ASP A 12 -25.547 -10.423 7.456 1.00 0.49 C ATOM 175 CG ASP A 12 -25.720 -10.262 8.968 1.00 2.35 C ATOM 176 OD1 ASP A 12 -25.921 -9.128 9.372 1.00 4.09 O ATOM 177 OD2 ASP A 12 -25.639 -11.281 9.633 1.00 2.87 O ATOM 0 H ASP A 12 -23.623 -9.635 9.030 1.00 0.48 H new ATOM 0 HA ASP A 12 -23.848 -10.188 6.145 1.00 0.48 H new ATOM 0 HB2 ASP A 12 -26.417 -10.024 6.935 1.00 0.49 H new ATOM 0 HB3 ASP A 12 -25.478 -11.480 7.198 1.00 0.49 H new ATOM 247 N GLU A 18 -23.832 -1.667 2.089 1.00 0.55 N ATOM 248 CA GLU A 18 -22.885 -2.253 3.050 1.00 0.42 C ATOM 249 C GLU A 18 -22.014 -3.322 2.462 1.00 0.19 C ATOM 250 O GLU A 18 -22.073 -3.660 1.295 1.00 0.87 O ATOM 251 CB GLU A 18 -23.686 -2.945 4.155 1.00 0.93 C ATOM 252 CG GLU A 18 -23.379 -2.269 5.478 1.00 1.07 C ATOM 253 CD GLU A 18 -24.427 -2.671 6.512 1.00 0.90 C ATOM 254 OE1 GLU A 18 -24.515 -3.860 6.757 1.00 0.28 O ATOM 255 OE2 GLU A 18 -25.080 -1.766 6.997 1.00 1.80 O ATOM 0 HA GLU A 18 -22.257 -1.432 3.396 1.00 0.42 H new ATOM 0 HB2 GLU A 18 -24.753 -2.887 3.940 1.00 0.93 H new ATOM 0 HB3 GLU A 18 -23.427 -4.003 4.203 1.00 0.93 H new ATOM 0 HG2 GLU A 18 -22.385 -2.555 5.822 1.00 1.07 H new ATOM 0 HG3 GLU A 18 -23.374 -1.186 5.352 1.00 1.07 H new ATOM 262 N LEU A 19 -21.216 -3.812 3.341 1.00 0.49 N ATOM 263 CA LEU A 19 -20.273 -4.868 3.018 1.00 0.28 C ATOM 264 C LEU A 19 -20.784 -6.192 3.569 1.00 0.33 C ATOM 265 O LEU A 19 -21.617 -6.216 4.450 1.00 0.44 O ATOM 266 CB LEU A 19 -18.968 -4.511 3.717 1.00 0.30 C ATOM 267 CG LEU A 19 -17.846 -5.083 2.898 1.00 0.19 C ATOM 268 CD1 LEU A 19 -17.645 -4.213 1.659 1.00 0.28 C ATOM 269 CD2 LEU A 19 -16.570 -5.108 3.738 1.00 0.06 C ATOM 0 H LEU A 19 -21.184 -3.504 4.313 1.00 0.49 H new ATOM 0 HA LEU A 19 -20.141 -4.963 1.940 1.00 0.28 H new ATOM 0 HB2 LEU A 19 -18.865 -3.430 3.807 1.00 0.30 H new ATOM 0 HB3 LEU A 19 -18.951 -4.918 4.728 1.00 0.30 H new ATOM 0 HG LEU A 19 -18.086 -6.100 2.589 1.00 0.19 H new ATOM 0 HD11 LEU A 19 -16.832 -4.619 1.057 1.00 0.28 H new ATOM 0 HD12 LEU A 19 -18.562 -4.201 1.070 1.00 0.28 H new ATOM 0 HD13 LEU A 19 -17.397 -3.197 1.965 1.00 0.28 H new ATOM 0 HD21 LEU A 19 -15.753 -5.523 3.147 1.00 0.06 H new ATOM 0 HD22 LEU A 19 -16.317 -4.093 4.045 1.00 0.06 H new ATOM 0 HD23 LEU A 19 -16.728 -5.726 4.622 1.00 0.06 H new ATOM 281 N GLY A 20 -20.285 -7.268 3.039 1.00 0.31 N ATOM 282 CA GLY A 20 -20.744 -8.595 3.535 1.00 0.37 C ATOM 283 C GLY A 20 -19.628 -9.628 3.427 1.00 0.32 C ATOM 284 O GLY A 20 -19.341 -10.104 2.348 1.00 0.50 O ATOM 0 H GLY A 20 -19.589 -7.291 2.294 1.00 0.31 H new ATOM 0 HA2 GLY A 20 -21.067 -8.509 4.572 1.00 0.37 H new ATOM 0 HA3 GLY A 20 -21.608 -8.925 2.959 1.00 0.37 H new ATOM 288 N PHE A 21 -19.037 -9.970 4.548 1.00 0.23 N ATOM 289 CA PHE A 21 -17.943 -10.973 4.518 1.00 0.22 C ATOM 290 C PHE A 21 -18.146 -12.042 5.587 1.00 0.16 C ATOM 291 O PHE A 21 -19.187 -12.111 6.210 1.00 0.17 O ATOM 292 CB PHE A 21 -16.612 -10.262 4.767 1.00 0.18 C ATOM 293 CG PHE A 21 -16.752 -9.285 5.928 1.00 0.11 C ATOM 294 CD1 PHE A 21 -17.437 -8.104 5.761 1.00 0.10 C ATOM 295 CD2 PHE A 21 -16.139 -9.548 7.133 1.00 0.12 C ATOM 296 CE1 PHE A 21 -17.503 -7.187 6.789 1.00 0.16 C ATOM 297 CE2 PHE A 21 -16.189 -8.631 8.168 1.00 0.09 C ATOM 298 CZ PHE A 21 -16.881 -7.449 7.994 1.00 0.13 C ATOM 0 H PHE A 21 -19.267 -9.598 5.470 1.00 0.23 H new ATOM 0 HA PHE A 21 -17.943 -11.459 3.542 1.00 0.22 H new ATOM 0 HB2 PHE A 21 -15.835 -10.994 4.989 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -16.301 -9.729 3.868 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -17.925 -7.894 4.821 1.00 0.10 H new ATOM 0 HD2 PHE A 21 -15.613 -10.481 7.272 1.00 0.12 H new ATOM 0 HE1 PHE A 21 -18.042 -6.262 6.651 1.00 0.16 H new ATOM 0 HE2 PHE A 21 -15.691 -8.838 9.104 1.00 0.09 H new ATOM 0 HZ PHE A 21 -16.936 -6.731 8.799 1.00 0.13 H new ATOM 308 N ARG A 22 -17.142 -12.857 5.778 1.00 0.16 N ATOM 309 CA ARG A 22 -17.258 -13.930 6.798 1.00 0.11 C ATOM 310 C ARG A 22 -15.937 -14.183 7.515 1.00 0.13 C ATOM 311 O ARG A 22 -14.937 -14.412 6.870 1.00 0.19 O ATOM 312 CB ARG A 22 -17.630 -15.232 6.070 1.00 0.13 C ATOM 313 CG ARG A 22 -19.152 -15.351 5.896 1.00 0.15 C ATOM 314 CD ARG A 22 -19.678 -16.475 6.797 1.00 0.50 C ATOM 315 NE ARG A 22 -18.923 -17.733 6.509 1.00 1.03 N ATOM 316 CZ ARG A 22 -19.571 -18.807 6.156 1.00 1.58 C ATOM 317 NH1 ARG A 22 -20.097 -19.559 7.084 1.00 2.14 N ATOM 318 NH2 ARG A 22 -19.669 -19.098 4.887 1.00 3.26 N ATOM 0 H ARG A 22 -16.255 -12.824 5.275 1.00 0.16 H new ATOM 0 HA ARG A 22 -18.004 -13.622 7.530 1.00 0.11 H new ATOM 0 HB2 ARG A 22 -17.146 -15.258 5.094 1.00 0.13 H new ATOM 0 HB3 ARG A 22 -17.257 -16.087 6.634 1.00 0.13 H new ATOM 0 HG2 ARG A 22 -19.634 -14.408 6.153 1.00 0.15 H new ATOM 0 HG3 ARG A 22 -19.395 -15.560 4.854 1.00 0.15 H new ATOM 0 HD2 ARG A 22 -19.563 -16.200 7.845 1.00 0.50 H new ATOM 0 HD3 ARG A 22 -20.743 -16.628 6.623 1.00 0.50 H new ATOM 0 HE ARG A 22 -17.906 -17.750 6.588 1.00 1.03 H new ATOM 0 HH11 ARG A 22 -19.997 -19.302 8.066 1.00 2.14 H new ATOM 0 HH12 ARG A 22 -20.608 -20.404 6.827 1.00 2.14 H new ATOM 0 HH21 ARG A 22 -19.242 -18.488 4.190 1.00 3.26 H new ATOM 0 HH22 ARG A 22 -20.173 -19.935 4.593 1.00 3.26 H new ATOM 332 N ARG A 23 -15.971 -14.098 8.838 1.00 0.21 N ATOM 333 CA ARG A 23 -14.751 -14.332 9.664 1.00 0.25 C ATOM 334 C ARG A 23 -13.593 -14.936 8.881 1.00 0.27 C ATOM 335 O ARG A 23 -13.740 -15.917 8.177 1.00 0.35 O ATOM 336 CB ARG A 23 -15.132 -15.346 10.740 1.00 0.33 C ATOM 337 CG ARG A 23 -14.758 -14.785 12.094 1.00 0.39 C ATOM 338 CD ARG A 23 -15.206 -15.761 13.183 1.00 0.42 C ATOM 339 NE ARG A 23 -14.600 -15.351 14.479 1.00 1.12 N ATOM 340 CZ ARG A 23 -13.573 -16.005 14.944 1.00 1.55 C ATOM 341 NH1 ARG A 23 -13.750 -17.214 15.404 1.00 1.87 N ATOM 342 NH2 ARG A 23 -12.403 -15.431 14.932 1.00 1.77 N ATOM 0 H ARG A 23 -16.809 -13.873 9.375 1.00 0.21 H new ATOM 0 HA ARG A 23 -14.423 -13.367 10.052 1.00 0.25 H new ATOM 0 HB2 ARG A 23 -16.201 -15.554 10.700 1.00 0.33 H new ATOM 0 HB3 ARG A 23 -14.616 -16.291 10.568 1.00 0.33 H new ATOM 0 HG2 ARG A 23 -13.681 -14.627 12.151 1.00 0.39 H new ATOM 0 HG3 ARG A 23 -15.231 -13.814 12.242 1.00 0.39 H new ATOM 0 HD2 ARG A 23 -16.293 -15.766 13.260 1.00 0.42 H new ATOM 0 HD3 ARG A 23 -14.900 -16.776 12.928 1.00 0.42 H new ATOM 0 HE ARG A 23 -14.986 -14.563 15.000 1.00 1.12 H new ATOM 0 HH11 ARG A 23 -14.680 -17.632 15.396 1.00 1.87 H new ATOM 0 HH12 ARG A 23 -12.958 -17.741 15.772 1.00 1.87 H new ATOM 0 HH21 ARG A 23 -12.303 -14.485 14.563 1.00 1.77 H new ATOM 0 HH22 ARG A 23 -11.588 -15.927 15.292 1.00 1.77 H new ATOM 356 N GLY A 24 -12.463 -14.340 9.052 1.00 0.24 N ATOM 357 CA GLY A 24 -11.249 -14.830 8.345 1.00 0.28 C ATOM 358 C GLY A 24 -11.108 -14.093 7.018 1.00 0.23 C ATOM 359 O GLY A 24 -10.045 -14.069 6.429 1.00 0.30 O ATOM 0 H GLY A 24 -12.318 -13.529 9.653 1.00 0.24 H new ATOM 0 HA2 GLY A 24 -10.365 -14.667 8.961 1.00 0.28 H new ATOM 0 HA3 GLY A 24 -11.323 -15.904 8.172 1.00 0.28 H new ATOM 363 N ASP A 25 -12.180 -13.488 6.576 1.00 0.16 N ATOM 364 CA ASP A 25 -12.101 -12.755 5.292 1.00 0.23 C ATOM 365 C ASP A 25 -11.325 -11.474 5.518 1.00 0.18 C ATOM 366 O ASP A 25 -11.654 -10.698 6.395 1.00 0.27 O ATOM 367 CB ASP A 25 -13.515 -12.407 4.813 1.00 0.28 C ATOM 368 CG ASP A 25 -13.900 -13.338 3.661 1.00 0.53 C ATOM 369 OD1 ASP A 25 -13.594 -12.965 2.539 1.00 1.25 O ATOM 370 OD2 ASP A 25 -14.477 -14.367 3.967 1.00 0.38 O ATOM 0 H ASP A 25 -13.087 -13.472 7.042 1.00 0.16 H new ATOM 0 HA ASP A 25 -11.607 -13.371 4.541 1.00 0.23 H new ATOM 0 HB2 ASP A 25 -14.225 -12.511 5.633 1.00 0.28 H new ATOM 0 HB3 ASP A 25 -13.556 -11.368 4.486 1.00 0.28 H new ATOM 375 N PHE A 26 -10.311 -11.266 4.740 1.00 0.09 N ATOM 376 CA PHE A 26 -9.527 -10.045 4.923 1.00 0.08 C ATOM 377 C PHE A 26 -10.208 -8.814 4.343 1.00 0.05 C ATOM 378 O PHE A 26 -10.346 -8.690 3.143 1.00 0.10 O ATOM 379 CB PHE A 26 -8.203 -10.240 4.192 1.00 0.15 C ATOM 380 CG PHE A 26 -7.642 -11.634 4.474 1.00 0.22 C ATOM 381 CD1 PHE A 26 -8.033 -12.719 3.715 1.00 0.27 C ATOM 382 CD2 PHE A 26 -6.717 -11.813 5.480 1.00 0.30 C ATOM 383 CE1 PHE A 26 -7.503 -13.970 3.963 1.00 0.39 C ATOM 384 CE2 PHE A 26 -6.186 -13.058 5.730 1.00 0.41 C ATOM 385 CZ PHE A 26 -6.580 -14.139 4.972 1.00 0.45 C ATOM 0 H PHE A 26 -9.999 -11.887 3.994 1.00 0.09 H new ATOM 0 HA PHE A 26 -9.402 -9.878 5.993 1.00 0.08 H new ATOM 0 HB2 PHE A 26 -8.349 -10.109 3.120 1.00 0.15 H new ATOM 0 HB3 PHE A 26 -7.488 -9.481 4.511 1.00 0.15 H new ATOM 0 HD1 PHE A 26 -8.757 -12.589 2.924 1.00 0.27 H new ATOM 0 HD2 PHE A 26 -6.406 -10.969 6.077 1.00 0.30 H new ATOM 0 HE1 PHE A 26 -7.812 -14.816 3.366 1.00 0.39 H new ATOM 0 HE2 PHE A 26 -5.461 -13.187 6.520 1.00 0.41 H new ATOM 0 HZ PHE A 26 -6.166 -15.117 5.168 1.00 0.45 H new ATOM 395 N ILE A 27 -10.634 -7.925 5.203 1.00 0.07 N ATOM 396 CA ILE A 27 -11.292 -6.713 4.695 1.00 0.05 C ATOM 397 C ILE A 27 -10.206 -5.768 4.178 1.00 0.09 C ATOM 398 O ILE A 27 -9.125 -5.731 4.737 1.00 0.17 O ATOM 399 CB ILE A 27 -12.070 -6.013 5.863 1.00 0.05 C ATOM 400 CG1 ILE A 27 -13.516 -5.852 5.499 1.00 0.05 C ATOM 401 CG2 ILE A 27 -11.515 -4.595 6.103 1.00 0.12 C ATOM 402 CD1 ILE A 27 -14.213 -7.166 5.831 1.00 0.06 C ATOM 0 H ILE A 27 -10.551 -7.994 6.217 1.00 0.07 H new ATOM 0 HA ILE A 27 -11.992 -6.966 3.899 1.00 0.05 H new ATOM 0 HB ILE A 27 -11.955 -6.634 6.752 1.00 0.05 H new ATOM 0 HG12 ILE A 27 -13.963 -5.028 6.055 1.00 0.05 H new ATOM 0 HG13 ILE A 27 -13.622 -5.617 4.440 1.00 0.05 H new ATOM 0 HG21 ILE A 27 -12.065 -4.122 6.916 1.00 0.12 H new ATOM 0 HG22 ILE A 27 -10.459 -4.657 6.367 1.00 0.12 H new ATOM 0 HG23 ILE A 27 -11.628 -4.002 5.196 1.00 0.12 H new ATOM 0 HD11 ILE A 27 -15.271 -7.090 5.580 1.00 0.06 H new ATOM 0 HD12 ILE A 27 -13.760 -7.973 5.255 1.00 0.06 H new ATOM 0 HD13 ILE A 27 -14.107 -7.375 6.895 1.00 0.06 H new ATOM 414 N HIS A 28 -10.478 -5.050 3.122 1.00 0.06 N ATOM 415 CA HIS A 28 -9.446 -4.119 2.606 1.00 0.09 C ATOM 416 C HIS A 28 -9.829 -2.746 3.080 1.00 0.13 C ATOM 417 O HIS A 28 -10.665 -2.102 2.503 1.00 0.17 O ATOM 418 CB HIS A 28 -9.414 -4.099 1.087 1.00 0.14 C ATOM 419 CG HIS A 28 -8.218 -3.241 0.678 1.00 0.24 C ATOM 420 ND1 HIS A 28 -6.919 -3.252 1.160 1.00 0.44 N flip ATOM 421 CD2 HIS A 28 -8.247 -2.289 -0.161 1.00 0.20 C flip ATOM 422 CE1 HIS A 28 -6.212 -2.277 0.568 1.00 0.51 C flip ATOM 423 NE2 HIS A 28 -7.101 -1.720 -0.235 1.00 0.35 N flip ATOM 0 H HIS A 28 -11.357 -5.069 2.604 1.00 0.06 H new ATOM 0 HA HIS A 28 -8.465 -4.435 2.961 1.00 0.09 H new ATOM 0 HB2 HIS A 28 -9.318 -5.109 0.690 1.00 0.14 H new ATOM 0 HB3 HIS A 28 -10.340 -3.686 0.687 1.00 0.14 H new ATOM 0 HD1 HIS A 28 -6.556 -3.901 1.858 1.00 0.44 H new ATOM 0 HD2 HIS A 28 -9.116 -1.999 -0.733 1.00 0.20 H new ATOM 0 HE1 HIS A 28 -5.175 -2.013 0.712 1.00 0.51 H new ATOM 431 N VAL A 29 -9.174 -2.319 4.092 1.00 0.14 N ATOM 432 CA VAL A 29 -9.483 -0.976 4.651 1.00 0.20 C ATOM 433 C VAL A 29 -9.047 0.156 3.737 1.00 0.22 C ATOM 434 O VAL A 29 -7.941 0.651 3.813 1.00 0.24 O ATOM 435 CB VAL A 29 -8.785 -0.827 6.008 1.00 0.29 C ATOM 436 CG1 VAL A 29 -9.430 0.333 6.764 1.00 0.45 C ATOM 437 CG2 VAL A 29 -8.942 -2.110 6.843 1.00 0.20 C ATOM 0 H VAL A 29 -8.433 -2.832 4.569 1.00 0.14 H new ATOM 0 HA VAL A 29 -10.566 -0.907 4.757 1.00 0.20 H new ATOM 0 HB VAL A 29 -7.724 -0.641 5.843 1.00 0.29 H new ATOM 0 HG11 VAL A 29 -8.944 0.451 7.732 1.00 0.45 H new ATOM 0 HG12 VAL A 29 -9.318 1.251 6.187 1.00 0.45 H new ATOM 0 HG13 VAL A 29 -10.490 0.126 6.913 1.00 0.45 H new ATOM 0 HG21 VAL A 29 -8.440 -1.984 7.802 1.00 0.20 H new ATOM 0 HG22 VAL A 29 -10.001 -2.307 7.011 1.00 0.20 H new ATOM 0 HG23 VAL A 29 -8.497 -2.949 6.308 1.00 0.20 H new ATOM 447 N MET A 30 -9.958 0.562 2.912 1.00 0.23 N ATOM 448 CA MET A 30 -9.661 1.664 1.968 1.00 0.28 C ATOM 449 C MET A 30 -9.232 2.898 2.746 1.00 0.29 C ATOM 450 O MET A 30 -8.338 3.613 2.337 1.00 0.42 O ATOM 451 CB MET A 30 -10.937 2.004 1.183 1.00 0.70 C ATOM 452 CG MET A 30 -10.826 1.478 -0.253 1.00 0.92 C ATOM 453 SD MET A 30 -12.178 1.885 -1.384 1.00 1.07 S ATOM 454 CE MET A 30 -11.552 0.974 -2.816 1.00 0.71 C ATOM 0 H MET A 30 -10.901 0.177 2.849 1.00 0.23 H new ATOM 0 HA MET A 30 -8.865 1.357 1.290 1.00 0.28 H new ATOM 0 HB2 MET A 30 -11.804 1.563 1.674 1.00 0.70 H new ATOM 0 HB3 MET A 30 -11.091 3.083 1.173 1.00 0.70 H new ATOM 0 HG2 MET A 30 -9.899 1.858 -0.682 1.00 0.92 H new ATOM 0 HG3 MET A 30 -10.735 0.393 -0.210 1.00 0.92 H new ATOM 0 HE1 MET A 30 -12.244 1.088 -3.651 1.00 0.71 H new ATOM 0 HE2 MET A 30 -10.575 1.367 -3.098 1.00 0.71 H new ATOM 0 HE3 MET A 30 -11.459 -0.082 -2.563 1.00 0.71 H new ATOM 464 N ASP A 31 -9.883 3.132 3.858 1.00 0.40 N ATOM 465 CA ASP A 31 -9.510 4.324 4.663 1.00 0.72 C ATOM 466 C ASP A 31 -10.378 4.423 5.904 1.00 0.60 C ATOM 467 O ASP A 31 -11.582 4.552 5.811 1.00 0.54 O ATOM 468 CB ASP A 31 -9.734 5.578 3.816 1.00 1.12 C ATOM 469 CG ASP A 31 -10.926 5.353 2.885 1.00 1.80 C ATOM 470 OD1 ASP A 31 -11.778 4.575 3.279 1.00 3.23 O ATOM 471 OD2 ASP A 31 -10.917 5.973 1.834 1.00 2.37 O ATOM 0 H ASP A 31 -10.640 2.560 4.233 1.00 0.40 H new ATOM 0 HA ASP A 31 -8.466 4.235 4.962 1.00 0.72 H new ATOM 0 HB2 ASP A 31 -9.918 6.438 4.460 1.00 1.12 H new ATOM 0 HB3 ASP A 31 -8.840 5.802 3.234 1.00 1.12 H new ATOM 476 N ASN A 32 -9.756 4.370 7.043 1.00 0.59 N ATOM 477 CA ASN A 32 -10.552 4.461 8.281 1.00 0.51 C ATOM 478 C ASN A 32 -11.509 5.644 8.204 1.00 0.15 C ATOM 479 O ASN A 32 -11.096 6.783 8.286 1.00 0.28 O ATOM 480 CB ASN A 32 -9.599 4.652 9.465 1.00 0.75 C ATOM 481 CG ASN A 32 -8.582 5.743 9.121 1.00 0.92 C ATOM 482 OD1 ASN A 32 -7.744 5.576 8.257 1.00 0.96 O ATOM 483 ND2 ASN A 32 -8.621 6.874 9.771 1.00 2.32 N ATOM 0 H ASN A 32 -8.748 4.269 7.166 1.00 0.59 H new ATOM 0 HA ASN A 32 -11.133 3.548 8.408 1.00 0.51 H new ATOM 0 HB2 ASN A 32 -10.160 4.929 10.358 1.00 0.75 H new ATOM 0 HB3 ASN A 32 -9.086 3.717 9.689 1.00 0.75 H new ATOM 0 HD21 ASN A 32 -7.951 7.611 9.553 1.00 2.32 H new ATOM 0 HD22 ASN A 32 -9.322 7.021 10.497 1.00 2.32 H new ATOM 490 N SER A 33 -12.776 5.356 8.065 1.00 0.17 N ATOM 491 CA SER A 33 -13.761 6.457 7.978 1.00 0.43 C ATOM 492 C SER A 33 -14.322 6.811 9.345 1.00 0.40 C ATOM 493 O SER A 33 -14.392 7.969 9.709 1.00 1.11 O ATOM 494 CB SER A 33 -14.909 5.994 7.074 1.00 0.76 C ATOM 495 OG SER A 33 -15.775 7.115 7.006 1.00 1.54 O ATOM 0 H SER A 33 -13.162 4.414 8.009 1.00 0.17 H new ATOM 0 HA SER A 33 -13.268 7.342 7.576 1.00 0.43 H new ATOM 0 HB2 SER A 33 -14.547 5.710 6.086 1.00 0.76 H new ATOM 0 HB3 SER A 33 -15.417 5.124 7.490 1.00 0.76 H new ATOM 0 HG SER A 33 -16.544 6.900 6.438 1.00 1.54 H new ATOM 501 N ASP A 34 -14.717 5.801 10.065 1.00 0.59 N ATOM 502 CA ASP A 34 -15.280 6.031 11.417 1.00 0.51 C ATOM 503 C ASP A 34 -14.523 5.197 12.453 1.00 0.46 C ATOM 504 O ASP A 34 -13.826 4.265 12.114 1.00 0.46 O ATOM 505 CB ASP A 34 -16.747 5.573 11.400 1.00 0.40 C ATOM 506 CG ASP A 34 -17.652 6.780 11.128 1.00 0.52 C ATOM 507 OD1 ASP A 34 -17.903 7.500 12.079 1.00 1.44 O ATOM 508 OD2 ASP A 34 -18.042 6.911 9.980 1.00 0.75 O ATOM 0 H ASP A 34 -14.673 4.825 9.773 1.00 0.59 H new ATOM 0 HA ASP A 34 -15.195 7.086 11.677 1.00 0.51 H new ATOM 0 HB2 ASP A 34 -16.894 4.814 10.632 1.00 0.40 H new ATOM 0 HB3 ASP A 34 -17.008 5.116 12.354 1.00 0.40 H new ATOM 513 N PRO A 35 -14.641 5.567 13.699 1.00 0.46 N ATOM 514 CA PRO A 35 -13.963 4.841 14.784 1.00 0.43 C ATOM 515 C PRO A 35 -14.378 3.366 14.823 1.00 0.37 C ATOM 516 O PRO A 35 -13.590 2.490 14.530 1.00 0.34 O ATOM 517 CB PRO A 35 -14.449 5.546 16.063 1.00 0.41 C ATOM 518 CG PRO A 35 -15.543 6.559 15.641 1.00 0.49 C ATOM 519 CD PRO A 35 -15.407 6.751 14.138 1.00 0.54 C ATOM 0 HA PRO A 35 -12.880 4.852 14.661 1.00 0.43 H new ATOM 0 HB2 PRO A 35 -14.849 4.822 16.773 1.00 0.41 H new ATOM 0 HB3 PRO A 35 -13.623 6.056 16.559 1.00 0.41 H new ATOM 0 HG2 PRO A 35 -16.535 6.185 15.895 1.00 0.49 H new ATOM 0 HG3 PRO A 35 -15.416 7.506 16.165 1.00 0.49 H new ATOM 0 HD2 PRO A 35 -16.381 6.800 13.651 1.00 0.54 H new ATOM 0 HD3 PRO A 35 -14.884 7.677 13.899 1.00 0.54 H new ATOM 527 N ASN A 36 -15.617 3.126 15.168 1.00 0.39 N ATOM 528 CA ASN A 36 -16.104 1.717 15.236 1.00 0.35 C ATOM 529 C ASN A 36 -16.632 1.245 13.882 1.00 0.28 C ATOM 530 O ASN A 36 -17.189 0.170 13.770 1.00 0.23 O ATOM 531 CB ASN A 36 -17.245 1.649 16.256 1.00 0.41 C ATOM 532 CG ASN A 36 -17.785 0.220 16.309 1.00 0.44 C ATOM 533 OD1 ASN A 36 -16.939 -0.774 16.287 1.00 0.37 O flip ATOM 534 ND2 ASN A 36 -18.979 -0.004 16.358 1.00 0.57 N flip ATOM 0 H ASN A 36 -16.307 3.839 15.404 1.00 0.39 H new ATOM 0 HA ASN A 36 -15.273 1.074 15.525 1.00 0.35 H new ATOM 0 HB2 ASN A 36 -16.888 1.953 17.240 1.00 0.41 H new ATOM 0 HB3 ASN A 36 -18.040 2.341 15.978 1.00 0.41 H new ATOM 0 HD21 ASN A 36 -19.643 0.770 16.375 1.00 0.57 H new ATOM 0 HD22 ASN A 36 -19.317 -0.966 16.382 1.00 0.57 H new ATOM 541 N TRP A 37 -16.448 2.059 12.882 1.00 0.30 N ATOM 542 CA TRP A 37 -16.919 1.693 11.536 1.00 0.25 C ATOM 543 C TRP A 37 -15.893 2.157 10.515 1.00 0.25 C ATOM 544 O TRP A 37 -15.280 3.179 10.688 1.00 0.33 O ATOM 545 CB TRP A 37 -18.250 2.387 11.270 1.00 0.28 C ATOM 546 CG TRP A 37 -19.361 1.514 11.845 1.00 0.30 C ATOM 547 CD1 TRP A 37 -19.703 1.503 13.135 1.00 0.31 C ATOM 548 CD2 TRP A 37 -20.123 0.669 11.159 1.00 0.32 C ATOM 549 NE1 TRP A 37 -20.710 0.626 13.184 1.00 0.34 N ATOM 550 CE2 TRP A 37 -21.035 0.058 11.998 1.00 0.34 C ATOM 551 CE3 TRP A 37 -20.078 0.327 9.825 1.00 0.35 C ATOM 552 CZ2 TRP A 37 -21.902 -0.891 11.504 1.00 0.36 C ATOM 553 CZ3 TRP A 37 -20.946 -0.632 9.333 1.00 0.38 C ATOM 554 CH2 TRP A 37 -21.857 -1.237 10.172 1.00 0.38 C ATOM 0 H TRP A 37 -15.987 2.967 12.948 1.00 0.30 H new ATOM 0 HA TRP A 37 -17.049 0.613 11.463 1.00 0.25 H new ATOM 0 HB2 TRP A 37 -18.264 3.374 11.732 1.00 0.28 H new ATOM 0 HB3 TRP A 37 -18.396 2.534 10.200 1.00 0.28 H new ATOM 0 HD1 TRP A 37 -19.269 2.068 13.946 1.00 0.31 H new ATOM 0 HE1 TRP A 37 -21.198 0.401 14.051 1.00 0.34 H new ATOM 0 HE3 TRP A 37 -19.368 0.805 9.166 1.00 0.35 H new ATOM 0 HZ2 TRP A 37 -22.617 -1.364 12.161 1.00 0.36 H new ATOM 0 HZ3 TRP A 37 -20.910 -0.907 8.289 1.00 0.38 H new ATOM 0 HH2 TRP A 37 -22.536 -1.983 9.785 1.00 0.38 H new ATOM 565 N TRP A 38 -15.728 1.406 9.477 1.00 0.20 N ATOM 566 CA TRP A 38 -14.731 1.801 8.437 1.00 0.21 C ATOM 567 C TRP A 38 -15.198 1.448 7.025 1.00 0.26 C ATOM 568 O TRP A 38 -16.202 0.790 6.862 1.00 0.40 O ATOM 569 CB TRP A 38 -13.468 1.002 8.713 1.00 0.22 C ATOM 570 CG TRP A 38 -12.563 1.666 9.775 1.00 0.07 C ATOM 571 CD1 TRP A 38 -12.607 2.946 10.241 1.00 0.07 C ATOM 572 CD2 TRP A 38 -11.526 1.047 10.301 1.00 0.13 C ATOM 573 NE1 TRP A 38 -11.538 3.009 11.047 1.00 0.24 N ATOM 574 CE2 TRP A 38 -10.807 1.868 11.133 1.00 0.30 C ATOM 575 CE3 TRP A 38 -11.148 -0.254 10.091 1.00 0.12 C ATOM 576 CZ2 TRP A 38 -9.676 1.379 11.759 1.00 0.46 C ATOM 577 CZ3 TRP A 38 -10.023 -0.749 10.714 1.00 0.26 C ATOM 578 CH2 TRP A 38 -9.285 0.067 11.548 1.00 0.43 C ATOM 0 H TRP A 38 -16.232 0.538 9.295 1.00 0.20 H new ATOM 0 HA TRP A 38 -14.581 2.880 8.486 1.00 0.21 H new ATOM 0 HB2 TRP A 38 -13.742 0.002 9.049 1.00 0.22 H new ATOM 0 HB3 TRP A 38 -12.907 0.885 7.786 1.00 0.22 H new ATOM 0 HD1 TRP A 38 -13.326 3.719 10.016 1.00 0.07 H new ATOM 0 HE1 TRP A 38 -11.291 3.855 11.560 1.00 0.24 H new ATOM 0 HE3 TRP A 38 -11.730 -0.889 9.439 1.00 0.12 H new ATOM 0 HZ2 TRP A 38 -9.099 2.018 12.411 1.00 0.46 H new ATOM 0 HZ3 TRP A 38 -9.719 -1.772 10.550 1.00 0.26 H new ATOM 0 HH2 TRP A 38 -8.402 -0.318 12.036 1.00 0.43 H new ATOM 589 N LYS A 39 -14.445 1.888 6.031 1.00 0.19 N ATOM 590 CA LYS A 39 -14.825 1.589 4.622 1.00 0.26 C ATOM 591 C LYS A 39 -13.739 0.723 4.020 1.00 0.19 C ATOM 592 O LYS A 39 -12.567 1.025 4.150 1.00 0.19 O ATOM 593 CB LYS A 39 -14.917 2.896 3.823 1.00 0.35 C ATOM 594 CG LYS A 39 -14.960 2.562 2.323 1.00 0.50 C ATOM 595 CD LYS A 39 -15.840 3.577 1.579 1.00 0.70 C ATOM 596 CE LYS A 39 -17.273 3.041 1.503 1.00 0.79 C ATOM 597 NZ LYS A 39 -18.151 4.009 0.790 1.00 0.97 N ATOM 0 H LYS A 39 -13.592 2.436 6.144 1.00 0.19 H new ATOM 0 HA LYS A 39 -15.789 1.081 4.593 1.00 0.26 H new ATOM 0 HB2 LYS A 39 -15.809 3.452 4.111 1.00 0.35 H new ATOM 0 HB3 LYS A 39 -14.060 3.533 4.043 1.00 0.35 H new ATOM 0 HG2 LYS A 39 -13.951 2.574 1.911 1.00 0.50 H new ATOM 0 HG3 LYS A 39 -15.352 1.555 2.178 1.00 0.50 H new ATOM 0 HD2 LYS A 39 -15.825 4.537 2.095 1.00 0.70 H new ATOM 0 HD3 LYS A 39 -15.449 3.749 0.576 1.00 0.70 H new ATOM 0 HE2 LYS A 39 -17.282 2.082 0.985 1.00 0.79 H new ATOM 0 HE3 LYS A 39 -17.656 2.865 2.508 1.00 0.79 H new ATOM 0 HZ1 LYS A 39 -19.119 3.632 0.746 1.00 0.97 H new ATOM 0 HZ2 LYS A 39 -18.155 4.915 1.300 1.00 0.97 H new ATOM 0 HZ3 LYS A 39 -17.793 4.157 -0.175 1.00 0.97 H new ATOM 611 N GLY A 40 -14.122 -0.333 3.371 1.00 0.15 N ATOM 612 CA GLY A 40 -13.095 -1.190 2.791 1.00 0.11 C ATOM 613 C GLY A 40 -13.692 -1.981 1.665 1.00 0.13 C ATOM 614 O GLY A 40 -14.533 -1.499 0.936 1.00 0.16 O ATOM 0 H GLY A 40 -15.088 -0.627 3.225 1.00 0.15 H new ATOM 0 HA2 GLY A 40 -12.264 -0.586 2.427 1.00 0.11 H new ATOM 0 HA3 GLY A 40 -12.693 -1.861 3.550 1.00 0.11 H new ATOM 618 N ALA A 41 -13.244 -3.180 1.538 1.00 0.15 N ATOM 619 CA ALA A 41 -13.780 -4.013 0.460 1.00 0.19 C ATOM 620 C ALA A 41 -13.398 -5.465 0.642 1.00 0.22 C ATOM 621 O ALA A 41 -12.482 -5.784 1.376 1.00 0.40 O ATOM 622 CB ALA A 41 -13.197 -3.477 -0.836 1.00 0.17 C ATOM 0 H ALA A 41 -12.536 -3.616 2.129 1.00 0.15 H new ATOM 0 HA ALA A 41 -14.869 -3.972 0.456 1.00 0.19 H new ATOM 0 HB1 ALA A 41 -13.568 -4.068 -1.674 1.00 0.17 H new ATOM 0 HB2 ALA A 41 -13.494 -2.436 -0.966 1.00 0.17 H new ATOM 0 HB3 ALA A 41 -12.110 -3.542 -0.800 1.00 0.17 H new ATOM 628 N CYS A 42 -14.107 -6.330 -0.022 1.00 0.22 N ATOM 629 CA CYS A 42 -13.750 -7.769 0.143 1.00 0.18 C ATOM 630 C CYS A 42 -14.290 -8.669 -0.968 1.00 0.21 C ATOM 631 O CYS A 42 -13.849 -8.588 -2.097 1.00 0.56 O ATOM 632 CB CYS A 42 -14.327 -8.238 1.478 1.00 0.07 C ATOM 633 SG CYS A 42 -14.070 -9.971 1.937 1.00 0.26 S ATOM 0 H CYS A 42 -14.886 -6.121 -0.647 1.00 0.22 H new ATOM 0 HA CYS A 42 -12.663 -7.846 0.103 1.00 0.18 H new ATOM 0 HB2 CYS A 42 -13.903 -7.615 2.265 1.00 0.07 H new ATOM 0 HB3 CYS A 42 -15.400 -8.049 1.466 1.00 0.07 H new ATOM 0 HG CYS A 42 -15.221 -10.555 2.087 1.00 0.26 H new ATOM 639 N HIS A 43 -15.218 -9.524 -0.591 1.00 0.61 N ATOM 640 CA HIS A 43 -15.845 -10.479 -1.562 1.00 0.80 C ATOM 641 C HIS A 43 -15.723 -10.022 -3.013 1.00 1.10 C ATOM 642 O HIS A 43 -15.446 -10.813 -3.890 1.00 2.75 O ATOM 643 CB HIS A 43 -17.335 -10.616 -1.219 1.00 0.54 C ATOM 644 CG HIS A 43 -17.848 -9.313 -0.603 1.00 0.40 C ATOM 645 ND1 HIS A 43 -18.486 -8.413 -1.226 1.00 0.40 N ATOM 646 CD2 HIS A 43 -17.754 -8.850 0.695 1.00 0.34 C ATOM 647 CE1 HIS A 43 -18.790 -7.449 -0.438 1.00 0.42 C ATOM 648 NE2 HIS A 43 -18.359 -7.656 0.795 1.00 0.35 N ATOM 0 H HIS A 43 -15.571 -9.599 0.363 1.00 0.61 H new ATOM 0 HA HIS A 43 -15.316 -11.428 -1.473 1.00 0.80 H new ATOM 0 HB2 HIS A 43 -17.904 -10.852 -2.118 1.00 0.54 H new ATOM 0 HB3 HIS A 43 -17.483 -11.441 -0.522 1.00 0.54 H new ATOM 0 HD1 HIS A 43 -18.725 -8.450 -2.217 1.00 0.40 H new ATOM 0 HD2 HIS A 43 -17.267 -9.370 1.507 1.00 0.34 H new ATOM 0 HE1 HIS A 43 -19.335 -6.569 -0.746 1.00 0.42 H new ATOM 656 N GLY A 44 -15.938 -8.762 -3.239 1.00 1.25 N ATOM 657 CA GLY A 44 -15.835 -8.248 -4.631 1.00 1.14 C ATOM 658 C GLY A 44 -16.490 -6.876 -4.718 1.00 0.80 C ATOM 659 O GLY A 44 -16.834 -6.413 -5.786 1.00 0.74 O ATOM 0 H GLY A 44 -16.178 -8.069 -2.530 1.00 1.25 H new ATOM 0 HA2 GLY A 44 -14.789 -8.182 -4.929 1.00 1.14 H new ATOM 0 HA3 GLY A 44 -16.320 -8.938 -5.321 1.00 1.14 H new ATOM 663 N GLN A 45 -16.649 -6.258 -3.582 1.00 0.64 N ATOM 664 CA GLN A 45 -17.280 -4.916 -3.564 1.00 0.42 C ATOM 665 C GLN A 45 -16.881 -4.150 -2.313 1.00 0.40 C ATOM 666 O GLN A 45 -16.426 -4.734 -1.346 1.00 0.34 O ATOM 667 CB GLN A 45 -18.795 -5.113 -3.527 1.00 0.67 C ATOM 668 CG GLN A 45 -19.437 -4.361 -4.702 1.00 0.71 C ATOM 669 CD GLN A 45 -20.957 -4.321 -4.515 1.00 1.34 C ATOM 670 OE1 GLN A 45 -21.537 -5.174 -3.873 1.00 1.52 O ATOM 671 NE2 GLN A 45 -21.636 -3.350 -5.064 1.00 1.78 N ATOM 0 H GLN A 45 -16.370 -6.624 -2.672 1.00 0.64 H new ATOM 0 HA GLN A 45 -16.960 -4.358 -4.444 1.00 0.42 H new ATOM 0 HB2 GLN A 45 -19.036 -6.174 -3.585 1.00 0.67 H new ATOM 0 HB3 GLN A 45 -19.197 -4.746 -2.583 1.00 0.67 H new ATOM 0 HG2 GLN A 45 -19.040 -3.347 -4.759 1.00 0.71 H new ATOM 0 HG3 GLN A 45 -19.189 -4.854 -5.642 1.00 0.71 H new ATOM 0 HE21 GLN A 45 -21.153 -2.632 -5.604 1.00 1.78 H new ATOM 0 HE22 GLN A 45 -22.649 -3.310 -4.953 1.00 1.78 H new ATOM 680 N THR A 46 -17.060 -2.858 -2.345 1.00 0.46 N ATOM 681 CA THR A 46 -16.700 -2.052 -1.169 1.00 0.45 C ATOM 682 C THR A 46 -17.927 -1.789 -0.308 1.00 0.45 C ATOM 683 O THR A 46 -18.999 -2.302 -0.562 1.00 0.45 O ATOM 684 CB THR A 46 -16.197 -0.700 -1.646 1.00 0.50 C ATOM 685 OG1 THR A 46 -17.086 -0.304 -2.675 1.00 0.58 O ATOM 686 CG2 THR A 46 -14.836 -0.808 -2.324 1.00 0.51 C ATOM 0 H THR A 46 -17.439 -2.337 -3.136 1.00 0.46 H new ATOM 0 HA THR A 46 -15.946 -2.591 -0.595 1.00 0.45 H new ATOM 0 HB THR A 46 -16.132 -0.023 -0.794 1.00 0.50 H new ATOM 0 HG1 THR A 46 -16.813 0.570 -3.025 1.00 0.58 H new ATOM 0 HG21 THR A 46 -14.513 0.180 -2.650 1.00 0.51 H new ATOM 0 HG22 THR A 46 -14.110 -1.213 -1.620 1.00 0.51 H new ATOM 0 HG23 THR A 46 -14.911 -1.468 -3.188 1.00 0.51 H new ATOM 694 N GLY A 47 -17.741 -0.984 0.695 1.00 0.46 N ATOM 695 CA GLY A 47 -18.880 -0.658 1.597 1.00 0.47 C ATOM 696 C GLY A 47 -18.387 -0.363 3.012 1.00 0.43 C ATOM 697 O GLY A 47 -17.198 -0.276 3.255 1.00 0.41 O ATOM 0 H GLY A 47 -16.855 -0.538 0.931 1.00 0.46 H new ATOM 0 HA2 GLY A 47 -19.421 0.205 1.209 1.00 0.47 H new ATOM 0 HA3 GLY A 47 -19.582 -1.491 1.619 1.00 0.47 H new ATOM 701 N MET A 48 -19.321 -0.220 3.912 1.00 0.43 N ATOM 702 CA MET A 48 -18.956 0.071 5.320 1.00 0.39 C ATOM 703 C MET A 48 -19.130 -1.174 6.180 1.00 0.38 C ATOM 704 O MET A 48 -20.091 -1.906 6.033 1.00 0.50 O ATOM 705 CB MET A 48 -19.891 1.172 5.824 1.00 0.40 C ATOM 706 CG MET A 48 -19.873 2.326 4.817 1.00 0.39 C ATOM 707 SD MET A 48 -20.539 3.922 5.357 1.00 0.40 S ATOM 708 CE MET A 48 -19.277 4.308 6.597 1.00 0.63 C ATOM 0 H MET A 48 -20.322 -0.293 3.729 1.00 0.43 H new ATOM 0 HA MET A 48 -17.914 0.386 5.379 1.00 0.39 H new ATOM 0 HB2 MET A 48 -20.904 0.785 5.939 1.00 0.40 H new ATOM 0 HB3 MET A 48 -19.570 1.521 6.805 1.00 0.40 H new ATOM 0 HG2 MET A 48 -18.841 2.482 4.503 1.00 0.39 H new ATOM 0 HG3 MET A 48 -20.430 2.011 3.935 1.00 0.39 H new ATOM 0 HE1 MET A 48 -19.294 5.376 6.814 1.00 0.63 H new ATOM 0 HE2 MET A 48 -19.481 3.749 7.510 1.00 0.63 H new ATOM 0 HE3 MET A 48 -18.295 4.031 6.215 1.00 0.63 H new ATOM 718 N PHE A 49 -18.194 -1.389 7.063 1.00 0.26 N ATOM 719 CA PHE A 49 -18.274 -2.578 7.947 1.00 0.25 C ATOM 720 C PHE A 49 -17.776 -2.204 9.345 1.00 0.21 C ATOM 721 O PHE A 49 -16.882 -1.390 9.468 1.00 0.19 O ATOM 722 CB PHE A 49 -17.348 -3.682 7.398 1.00 0.22 C ATOM 723 CG PHE A 49 -15.897 -3.184 7.403 1.00 0.20 C ATOM 724 CD1 PHE A 49 -15.515 -2.157 6.566 1.00 0.21 C ATOM 725 CD2 PHE A 49 -14.963 -3.696 8.296 1.00 0.17 C ATOM 726 CE1 PHE A 49 -14.243 -1.648 6.630 1.00 0.20 C ATOM 727 CE2 PHE A 49 -13.708 -3.169 8.354 1.00 0.16 C ATOM 728 CZ PHE A 49 -13.344 -2.158 7.523 1.00 0.18 C ATOM 0 H PHE A 49 -17.380 -0.792 7.208 1.00 0.26 H new ATOM 0 HA PHE A 49 -19.306 -2.925 7.987 1.00 0.25 H new ATOM 0 HB2 PHE A 49 -17.437 -4.582 8.007 1.00 0.22 H new ATOM 0 HB3 PHE A 49 -17.647 -3.952 6.385 1.00 0.22 H new ATOM 0 HD1 PHE A 49 -16.221 -1.751 5.856 1.00 0.21 H new ATOM 0 HD2 PHE A 49 -15.233 -4.515 8.946 1.00 0.17 H new ATOM 0 HE1 PHE A 49 -13.952 -0.842 5.973 1.00 0.20 H new ATOM 0 HE2 PHE A 49 -12.996 -3.558 9.067 1.00 0.16 H new ATOM 0 HZ PHE A 49 -12.342 -1.757 7.568 1.00 0.18 H new ATOM 738 N PRO A 50 -18.341 -2.785 10.379 1.00 0.23 N ATOM 739 CA PRO A 50 -17.897 -2.464 11.736 1.00 0.24 C ATOM 740 C PRO A 50 -16.400 -2.707 11.869 1.00 0.17 C ATOM 741 O PRO A 50 -15.906 -3.771 11.557 1.00 0.14 O ATOM 742 CB PRO A 50 -18.673 -3.430 12.643 1.00 0.30 C ATOM 743 CG PRO A 50 -19.689 -4.190 11.752 1.00 0.31 C ATOM 744 CD PRO A 50 -19.429 -3.781 10.300 1.00 0.25 C ATOM 0 HA PRO A 50 -18.078 -1.421 11.994 1.00 0.24 H new ATOM 0 HB2 PRO A 50 -17.993 -4.128 13.130 1.00 0.30 H new ATOM 0 HB3 PRO A 50 -19.189 -2.884 13.433 1.00 0.30 H new ATOM 0 HG2 PRO A 50 -19.573 -5.267 11.873 1.00 0.31 H new ATOM 0 HG3 PRO A 50 -20.711 -3.945 12.042 1.00 0.31 H new ATOM 0 HD2 PRO A 50 -19.137 -4.638 9.693 1.00 0.25 H new ATOM 0 HD3 PRO A 50 -20.322 -3.356 9.842 1.00 0.25 H new ATOM 752 N ARG A 51 -15.707 -1.711 12.329 1.00 0.27 N ATOM 753 CA ARG A 51 -14.241 -1.860 12.488 1.00 0.27 C ATOM 754 C ARG A 51 -13.890 -2.928 13.519 1.00 0.30 C ATOM 755 O ARG A 51 -12.853 -3.543 13.440 1.00 0.38 O ATOM 756 CB ARG A 51 -13.680 -0.529 12.988 1.00 0.39 C ATOM 757 CG ARG A 51 -12.163 -0.663 13.159 1.00 0.60 C ATOM 758 CD ARG A 51 -11.795 -0.947 14.619 1.00 0.68 C ATOM 759 NE ARG A 51 -10.556 -1.776 14.648 1.00 2.67 N ATOM 760 CZ ARG A 51 -9.434 -1.235 15.036 1.00 2.35 C ATOM 761 NH1 ARG A 51 -9.185 0.004 14.708 1.00 1.39 N ATOM 762 NH2 ARG A 51 -8.594 -1.951 15.729 1.00 3.44 N ATOM 0 H ARG A 51 -16.089 -0.805 12.600 1.00 0.27 H new ATOM 0 HA ARG A 51 -13.820 -2.151 11.526 1.00 0.27 H new ATOM 0 HB2 ARG A 51 -13.911 0.267 12.280 1.00 0.39 H new ATOM 0 HB3 ARG A 51 -14.144 -0.257 13.936 1.00 0.39 H new ATOM 0 HG2 ARG A 51 -11.792 -1.468 12.524 1.00 0.60 H new ATOM 0 HG3 ARG A 51 -11.674 0.254 12.829 1.00 0.60 H new ATOM 0 HD2 ARG A 51 -11.637 -0.012 15.157 1.00 0.68 H new ATOM 0 HD3 ARG A 51 -12.611 -1.469 15.119 1.00 0.68 H new ATOM 0 HE ARG A 51 -10.585 -2.756 14.367 1.00 2.67 H new ATOM 0 HH11 ARG A 51 -9.862 0.532 14.158 1.00 1.39 H new ATOM 0 HH12 ARG A 51 -8.313 0.444 15.002 1.00 1.39 H new ATOM 0 HH21 ARG A 51 -8.818 -2.919 15.960 1.00 3.44 H new ATOM 0 HH22 ARG A 51 -7.712 -1.544 16.040 1.00 3.44 H new ATOM 776 N ASN A 52 -14.744 -3.115 14.485 1.00 0.32 N ATOM 777 CA ASN A 52 -14.440 -4.145 15.514 1.00 0.36 C ATOM 778 C ASN A 52 -14.690 -5.551 14.994 1.00 0.40 C ATOM 779 O ASN A 52 -14.332 -6.526 15.625 1.00 0.68 O ATOM 780 CB ASN A 52 -15.324 -3.887 16.741 1.00 0.42 C ATOM 781 CG ASN A 52 -15.819 -5.221 17.297 1.00 2.09 C ATOM 782 OD1 ASN A 52 -14.982 -5.984 17.943 1.00 4.18 O flip ATOM 783 ND2 ASN A 52 -16.970 -5.581 17.144 1.00 1.54 N flip ATOM 0 H ASN A 52 -15.622 -2.610 14.606 1.00 0.32 H new ATOM 0 HA ASN A 52 -13.384 -4.073 15.776 1.00 0.36 H new ATOM 0 HB2 ASN A 52 -14.760 -3.349 17.503 1.00 0.42 H new ATOM 0 HB3 ASN A 52 -16.171 -3.257 16.467 1.00 0.42 H new ATOM 0 HD21 ASN A 52 -17.627 -4.987 16.639 1.00 1.54 H new ATOM 0 HD22 ASN A 52 -17.278 -6.477 17.520 1.00 1.54 H new ATOM 790 N TYR A 53 -15.271 -5.628 13.843 1.00 0.20 N ATOM 791 CA TYR A 53 -15.549 -6.966 13.267 1.00 0.22 C ATOM 792 C TYR A 53 -14.350 -7.444 12.463 1.00 0.20 C ATOM 793 O TYR A 53 -14.455 -8.355 11.668 1.00 0.29 O ATOM 794 CB TYR A 53 -16.770 -6.868 12.347 1.00 0.20 C ATOM 795 CG TYR A 53 -18.023 -7.230 13.132 1.00 0.17 C ATOM 796 CD1 TYR A 53 -18.334 -6.577 14.305 1.00 0.34 C ATOM 797 CD2 TYR A 53 -18.863 -8.218 12.670 1.00 0.12 C ATOM 798 CE1 TYR A 53 -19.473 -6.908 15.005 1.00 0.35 C ATOM 799 CE2 TYR A 53 -19.999 -8.548 13.368 1.00 0.23 C ATOM 800 CZ TYR A 53 -20.318 -7.897 14.542 1.00 0.27 C ATOM 801 OH TYR A 53 -21.463 -8.225 15.243 1.00 0.36 O ATOM 0 H TYR A 53 -15.565 -4.833 13.276 1.00 0.20 H new ATOM 0 HA TYR A 53 -15.743 -7.674 14.072 1.00 0.22 H new ATOM 0 HB2 TYR A 53 -16.857 -5.858 11.946 1.00 0.20 H new ATOM 0 HB3 TYR A 53 -16.653 -7.540 11.496 1.00 0.20 H new ATOM 0 HD1 TYR A 53 -17.681 -5.802 14.677 1.00 0.34 H new ATOM 0 HD2 TYR A 53 -18.627 -8.737 11.753 1.00 0.12 H new ATOM 0 HE1 TYR A 53 -19.707 -6.390 15.923 1.00 0.35 H new ATOM 0 HE2 TYR A 53 -20.649 -9.325 12.994 1.00 0.23 H new ATOM 0 HH TYR A 53 -21.940 -8.941 14.773 1.00 0.36 H new ATOM 811 N VAL A 54 -13.233 -6.797 12.675 1.00 0.22 N ATOM 812 CA VAL A 54 -11.999 -7.186 11.943 1.00 0.20 C ATOM 813 C VAL A 54 -10.776 -7.024 12.842 1.00 0.22 C ATOM 814 O VAL A 54 -10.877 -6.540 13.953 1.00 0.23 O ATOM 815 CB VAL A 54 -11.784 -6.269 10.737 1.00 0.16 C ATOM 816 CG1 VAL A 54 -12.829 -6.537 9.649 1.00 0.15 C ATOM 817 CG2 VAL A 54 -11.841 -4.799 11.164 1.00 0.21 C ATOM 0 H VAL A 54 -13.126 -6.017 13.324 1.00 0.22 H new ATOM 0 HA VAL A 54 -12.119 -8.223 11.629 1.00 0.20 H new ATOM 0 HB VAL A 54 -10.797 -6.482 10.327 1.00 0.16 H new ATOM 0 HG11 VAL A 54 -12.653 -5.872 8.804 1.00 0.15 H new ATOM 0 HG12 VAL A 54 -12.752 -7.573 9.318 1.00 0.15 H new ATOM 0 HG13 VAL A 54 -13.826 -6.357 10.050 1.00 0.15 H new ATOM 0 HG21 VAL A 54 -11.686 -4.161 10.294 1.00 0.21 H new ATOM 0 HG22 VAL A 54 -12.816 -4.585 11.602 1.00 0.21 H new ATOM 0 HG23 VAL A 54 -11.062 -4.604 11.900 1.00 0.21 H new ATOM 827 N THR A 55 -9.646 -7.435 12.347 1.00 0.23 N ATOM 828 CA THR A 55 -8.404 -7.310 13.149 1.00 0.27 C ATOM 829 C THR A 55 -7.210 -7.077 12.199 1.00 0.35 C ATOM 830 O THR A 55 -7.094 -7.765 11.207 1.00 0.37 O ATOM 831 CB THR A 55 -8.214 -8.617 13.900 1.00 0.44 C ATOM 832 OG1 THR A 55 -6.814 -8.817 13.978 1.00 0.58 O ATOM 833 CG2 THR A 55 -8.735 -9.772 13.058 1.00 0.43 C ATOM 0 H THR A 55 -9.529 -7.851 11.423 1.00 0.23 H new ATOM 0 HA THR A 55 -8.469 -6.474 13.846 1.00 0.27 H new ATOM 0 HB THR A 55 -8.720 -8.578 14.865 1.00 0.44 H new ATOM 0 HG1 THR A 55 -6.629 -9.651 14.458 1.00 0.58 H new ATOM 0 HG21 THR A 55 -8.597 -10.708 13.599 1.00 0.43 H new ATOM 0 HG22 THR A 55 -9.795 -9.624 12.853 1.00 0.43 H new ATOM 0 HG23 THR A 55 -8.186 -9.813 12.117 1.00 0.43 H new