USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 TYR OH : rot 180:sc=-0.00572 USER MOD Set 1.2: A 30 SER OG : rot -45:sc= 0.421 USER MOD Set 2.1: A 22 ASN : amide:sc= -1.04 K(o=-0.67,f=-3.9!) USER MOD Set 2.2: A 48 LYS NZ :NH3+ -109:sc= 0.367 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 136:sc= 0.126 USER MOD Single : A 19 SER OG : rot -32:sc= 0.158 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -112:sc= -1.84 (180deg=-3.2!) USER MOD Single : A 29 THR OG1 : rot -35:sc= 0.214 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0947 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.538 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.0234 X(o=-0.023,f=-0.22) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.552 USER MOD Single : A 56 THR OG1 : rot -130:sc= 0 USER MOD Single : A 59 THR OG1 : rot -55:sc= 0.96 USER MOD ----------------------------------------------------------------- ATOM 44 N ASP A 4 10.598 -2.746 7.193 1.00 1.13 N ATOM 45 CA ASP A 4 9.745 -3.702 7.876 1.00 1.09 C ATOM 46 C ASP A 4 8.971 -4.477 6.819 1.00 0.93 C ATOM 47 O ASP A 4 9.464 -4.678 5.710 1.00 1.22 O ATOM 48 CB ASP A 4 8.786 -2.962 8.824 1.00 1.25 C ATOM 49 CG ASP A 4 8.131 -3.864 9.854 1.00 1.14 C ATOM 50 OD1 ASP A 4 8.728 -4.072 10.931 1.00 1.28 O ATOM 51 OD2 ASP A 4 7.015 -4.358 9.597 1.00 1.31 O ATOM 0 HA ASP A 4 10.340 -4.391 8.475 1.00 1.09 H new ATOM 0 HB2 ASP A 4 9.335 -2.174 9.340 1.00 1.25 H new ATOM 0 HB3 ASP A 4 8.010 -2.475 8.234 1.00 1.25 H new ATOM 56 N TYR A 5 7.766 -4.895 7.139 1.00 0.75 N ATOM 57 CA TYR A 5 6.911 -5.533 6.158 1.00 0.60 C ATOM 58 C TYR A 5 6.021 -4.503 5.485 1.00 0.61 C ATOM 59 O TYR A 5 5.373 -4.799 4.497 1.00 0.64 O ATOM 60 CB TYR A 5 6.056 -6.632 6.793 1.00 0.61 C ATOM 61 CG TYR A 5 6.832 -7.884 7.144 1.00 0.74 C ATOM 62 CD1 TYR A 5 7.630 -7.922 8.278 1.00 1.09 C ATOM 63 CD2 TYR A 5 6.767 -9.021 6.348 1.00 0.81 C ATOM 64 CE1 TYR A 5 8.346 -9.057 8.612 1.00 1.36 C ATOM 65 CE2 TYR A 5 7.478 -10.161 6.675 1.00 1.04 C ATOM 66 CZ TYR A 5 8.249 -10.197 7.771 1.00 1.27 C ATOM 67 OH TYR A 5 8.982 -11.311 8.134 1.00 1.58 O ATOM 0 H TYR A 5 7.355 -4.806 8.068 1.00 0.75 H new ATOM 0 HA TYR A 5 7.552 -5.996 5.408 1.00 0.60 H new ATOM 0 HB2 TYR A 5 5.589 -6.240 7.697 1.00 0.61 H new ATOM 0 HB3 TYR A 5 5.251 -6.895 6.107 1.00 0.61 H new ATOM 0 HD1 TYR A 5 7.693 -7.050 8.911 1.00 1.09 H new ATOM 0 HD2 TYR A 5 6.152 -9.014 5.460 1.00 0.81 H new ATOM 0 HE1 TYR A 5 8.967 -9.076 9.495 1.00 1.36 H new ATOM 0 HE2 TYR A 5 7.411 -11.032 6.040 1.00 1.04 H new ATOM 0 HH TYR A 5 8.833 -12.027 7.482 1.00 1.58 H new ATOM 77 N ARG A 6 6.021 -3.277 5.998 1.00 0.70 N ATOM 78 CA ARG A 6 5.128 -2.234 5.486 1.00 0.76 C ATOM 79 C ARG A 6 5.350 -1.958 3.993 1.00 0.74 C ATOM 80 O ARG A 6 4.445 -1.489 3.308 1.00 0.87 O ATOM 81 CB ARG A 6 5.264 -0.945 6.301 1.00 0.92 C ATOM 82 CG ARG A 6 6.647 -0.335 6.277 1.00 0.99 C ATOM 83 CD ARG A 6 6.691 0.975 7.056 1.00 1.23 C ATOM 84 NE ARG A 6 5.895 2.030 6.420 1.00 1.97 N ATOM 85 CZ ARG A 6 5.262 3.001 7.090 1.00 2.35 C ATOM 86 NH1 ARG A 6 5.248 2.999 8.416 1.00 2.13 N ATOM 87 NH2 ARG A 6 4.635 3.974 6.431 1.00 3.18 N ATOM 0 H ARG A 6 6.625 -2.978 6.764 1.00 0.70 H new ATOM 0 HA ARG A 6 4.110 -2.608 5.596 1.00 0.76 H new ATOM 0 HB2 ARG A 6 4.551 -0.213 5.922 1.00 0.92 H new ATOM 0 HB3 ARG A 6 4.989 -1.153 7.335 1.00 0.92 H new ATOM 0 HG2 ARG A 6 7.364 -1.037 6.703 1.00 0.99 H new ATOM 0 HG3 ARG A 6 6.950 -0.157 5.245 1.00 0.99 H new ATOM 0 HD2 ARG A 6 6.323 0.806 8.068 1.00 1.23 H new ATOM 0 HD3 ARG A 6 7.725 1.307 7.145 1.00 1.23 H new ATOM 0 HE ARG A 6 5.819 2.024 5.403 1.00 1.97 H new ATOM 0 HH11 ARG A 6 5.721 2.256 8.930 1.00 2.13 H new ATOM 0 HH12 ARG A 6 4.764 3.741 8.922 1.00 2.13 H new ATOM 0 HH21 ARG A 6 4.636 3.982 5.411 1.00 3.18 H new ATOM 0 HH22 ARG A 6 4.154 4.711 6.946 1.00 3.18 H new ATOM 101 N CYS A 7 6.538 -2.269 3.491 1.00 0.64 N ATOM 102 CA CYS A 7 6.841 -2.079 2.073 1.00 0.62 C ATOM 103 C CYS A 7 6.405 -3.294 1.255 1.00 0.69 C ATOM 104 O CYS A 7 5.842 -3.163 0.169 1.00 0.92 O ATOM 105 CB CYS A 7 8.337 -1.834 1.873 1.00 0.64 C ATOM 106 SG CYS A 7 8.850 -1.704 0.126 1.00 0.61 S ATOM 0 H CYS A 7 7.307 -2.653 4.040 1.00 0.64 H new ATOM 0 HA CYS A 7 6.287 -1.207 1.727 1.00 0.62 H new ATOM 0 HB2 CYS A 7 8.615 -0.916 2.390 1.00 0.64 H new ATOM 0 HB3 CYS A 7 8.892 -2.646 2.343 1.00 0.64 H new ATOM 111 N GLN A 8 6.649 -4.475 1.797 1.00 0.76 N ATOM 112 CA GLN A 8 6.418 -5.717 1.068 1.00 0.92 C ATOM 113 C GLN A 8 4.989 -6.222 1.246 1.00 0.97 C ATOM 114 O GLN A 8 4.450 -6.885 0.359 1.00 1.43 O ATOM 115 CB GLN A 8 7.434 -6.776 1.499 1.00 1.02 C ATOM 116 CG GLN A 8 7.534 -6.958 3.002 1.00 0.84 C ATOM 117 CD GLN A 8 8.672 -7.873 3.399 1.00 1.17 C ATOM 118 OE1 GLN A 8 8.501 -9.086 3.504 1.00 1.77 O ATOM 119 NE2 GLN A 8 9.841 -7.294 3.623 1.00 1.57 N ATOM 0 H GLN A 8 7.008 -4.603 2.743 1.00 0.76 H new ATOM 0 HA GLN A 8 6.553 -5.514 0.006 1.00 0.92 H new ATOM 0 HB2 GLN A 8 7.165 -7.730 1.045 1.00 1.02 H new ATOM 0 HB3 GLN A 8 8.415 -6.503 1.110 1.00 1.02 H new ATOM 0 HG2 GLN A 8 7.672 -5.985 3.474 1.00 0.84 H new ATOM 0 HG3 GLN A 8 6.596 -7.365 3.379 1.00 0.84 H new ATOM 0 HE21 GLN A 8 9.937 -6.283 3.524 1.00 1.57 H new ATOM 0 HE22 GLN A 8 10.646 -7.858 3.895 1.00 1.57 H new ATOM 128 N LEU A 9 4.386 -5.922 2.390 1.00 0.85 N ATOM 129 CA LEU A 9 2.965 -6.182 2.592 1.00 0.98 C ATOM 130 C LEU A 9 2.175 -5.368 1.598 1.00 1.06 C ATOM 131 O LEU A 9 1.563 -5.900 0.675 1.00 1.30 O ATOM 132 CB LEU A 9 2.515 -5.789 3.997 1.00 1.22 C ATOM 133 CG LEU A 9 3.038 -6.653 5.130 1.00 1.55 C ATOM 134 CD1 LEU A 9 2.603 -6.060 6.455 1.00 1.99 C ATOM 135 CD2 LEU A 9 2.536 -8.079 4.987 1.00 1.79 C ATOM 0 H LEU A 9 4.857 -5.500 3.190 1.00 0.85 H new ATOM 0 HA LEU A 9 2.795 -7.250 2.458 1.00 0.98 H new ATOM 0 HB2 LEU A 9 2.822 -4.759 4.180 1.00 1.22 H new ATOM 0 HB3 LEU A 9 1.426 -5.807 4.026 1.00 1.22 H new ATOM 0 HG LEU A 9 4.127 -6.677 5.092 1.00 1.55 H new ATOM 0 HD11 LEU A 9 2.977 -6.679 7.271 1.00 1.99 H new ATOM 0 HD12 LEU A 9 3.004 -5.051 6.551 1.00 1.99 H new ATOM 0 HD13 LEU A 9 1.514 -6.023 6.497 1.00 1.99 H new ATOM 0 HD21 LEU A 9 2.921 -8.684 5.808 1.00 1.79 H new ATOM 0 HD22 LEU A 9 1.446 -8.085 5.011 1.00 1.79 H new ATOM 0 HD23 LEU A 9 2.880 -8.493 4.039 1.00 1.79 H new ATOM 147 N SER A 10 2.235 -4.060 1.819 1.00 1.32 N ATOM 148 CA SER A 10 1.627 -3.047 0.950 1.00 1.64 C ATOM 149 C SER A 10 0.132 -3.290 0.745 1.00 1.14 C ATOM 150 O SER A 10 -0.699 -2.819 1.531 1.00 1.14 O ATOM 151 CB SER A 10 2.374 -2.954 -0.389 1.00 2.35 C ATOM 152 OG SER A 10 2.390 -4.191 -1.092 1.00 2.44 O ATOM 0 H SER A 10 2.717 -3.660 2.624 1.00 1.32 H new ATOM 0 HA SER A 10 1.721 -2.085 1.454 1.00 1.64 H new ATOM 0 HB2 SER A 10 1.904 -2.192 -1.011 1.00 2.35 H new ATOM 0 HB3 SER A 10 3.399 -2.630 -0.208 1.00 2.35 H new ATOM 0 HG SER A 10 2.192 -4.032 -2.038 1.00 2.44 H new ATOM 158 N ARG A 11 -0.197 -4.021 -0.301 1.00 0.86 N ATOM 159 CA ARG A 11 -1.565 -4.421 -0.567 1.00 0.60 C ATOM 160 C ARG A 11 -1.863 -5.729 0.168 1.00 1.01 C ATOM 161 O ARG A 11 -1.265 -6.016 1.204 1.00 1.95 O ATOM 162 CB ARG A 11 -1.780 -4.586 -2.067 1.00 0.47 C ATOM 163 CG ARG A 11 -0.854 -5.602 -2.668 1.00 0.68 C ATOM 164 CD ARG A 11 -0.467 -5.242 -4.083 1.00 0.82 C ATOM 165 NE ARG A 11 0.320 -6.305 -4.715 1.00 1.15 N ATOM 166 CZ ARG A 11 0.404 -6.504 -6.031 1.00 1.22 C ATOM 167 NH1 ARG A 11 -0.225 -5.694 -6.873 1.00 1.36 N ATOM 168 NH2 ARG A 11 1.126 -7.515 -6.506 1.00 1.59 N ATOM 0 H ARG A 11 0.476 -4.355 -0.991 1.00 0.86 H new ATOM 0 HA ARG A 11 -2.247 -3.650 -0.208 1.00 0.60 H new ATOM 0 HB2 ARG A 11 -2.812 -4.884 -2.253 1.00 0.47 H new ATOM 0 HB3 ARG A 11 -1.631 -3.626 -2.561 1.00 0.47 H new ATOM 0 HG2 ARG A 11 0.044 -5.683 -2.055 1.00 0.68 H new ATOM 0 HG3 ARG A 11 -1.334 -6.581 -2.660 1.00 0.68 H new ATOM 0 HD2 ARG A 11 -1.366 -5.056 -4.670 1.00 0.82 H new ATOM 0 HD3 ARG A 11 0.108 -4.316 -4.079 1.00 0.82 H new ATOM 0 HE ARG A 11 0.840 -6.937 -4.106 1.00 1.15 H new ATOM 0 HH11 ARG A 11 -0.776 -4.914 -6.515 1.00 1.36 H new ATOM 0 HH12 ARG A 11 -0.157 -5.851 -7.879 1.00 1.36 H new ATOM 0 HH21 ARG A 11 1.615 -8.138 -5.864 1.00 1.59 H new ATOM 0 HH22 ARG A 11 1.190 -7.667 -7.513 1.00 1.59 H new ATOM 271 N SER A 19 -14.381 2.732 1.865 1.00 1.01 N ATOM 272 CA SER A 19 -13.627 3.440 0.851 1.00 0.80 C ATOM 273 C SER A 19 -13.035 4.734 1.397 1.00 0.84 C ATOM 274 O SER A 19 -13.754 5.652 1.795 1.00 1.18 O ATOM 275 CB SER A 19 -14.489 3.715 -0.368 1.00 0.86 C ATOM 276 OG SER A 19 -15.708 4.338 -0.015 1.00 1.02 O ATOM 0 HA SER A 19 -12.799 2.799 0.549 1.00 0.80 H new ATOM 0 HB2 SER A 19 -13.943 4.352 -1.064 1.00 0.86 H new ATOM 0 HB3 SER A 19 -14.695 2.779 -0.887 1.00 0.86 H new ATOM 0 HG SER A 19 -15.989 4.029 0.872 1.00 1.02 H new ATOM 282 N PHE A 20 -11.717 4.780 1.412 1.00 0.78 N ATOM 283 CA PHE A 20 -10.977 5.938 1.887 1.00 0.93 C ATOM 284 C PHE A 20 -10.230 6.603 0.747 1.00 0.85 C ATOM 285 O PHE A 20 -10.051 7.820 0.717 1.00 1.66 O ATOM 286 CB PHE A 20 -9.972 5.499 2.942 1.00 1.06 C ATOM 287 CG PHE A 20 -10.490 5.558 4.347 1.00 1.51 C ATOM 288 CD1 PHE A 20 -10.488 6.750 5.049 1.00 1.83 C ATOM 289 CD2 PHE A 20 -10.987 4.421 4.965 1.00 2.13 C ATOM 290 CE1 PHE A 20 -10.971 6.810 6.340 1.00 2.48 C ATOM 291 CE2 PHE A 20 -11.472 4.473 6.257 1.00 2.78 C ATOM 292 CZ PHE A 20 -11.436 5.664 6.955 1.00 2.89 C ATOM 0 H PHE A 20 -11.125 4.013 1.094 1.00 0.78 H new ATOM 0 HA PHE A 20 -11.686 6.649 2.311 1.00 0.93 H new ATOM 0 HB2 PHE A 20 -9.657 4.478 2.725 1.00 1.06 H new ATOM 0 HB3 PHE A 20 -9.085 6.128 2.867 1.00 1.06 H new ATOM 0 HD1 PHE A 20 -10.104 7.644 4.581 1.00 1.83 H new ATOM 0 HD2 PHE A 20 -10.995 3.483 4.430 1.00 2.13 H new ATOM 0 HE1 PHE A 20 -10.985 7.752 6.869 1.00 2.48 H new ATOM 0 HE2 PHE A 20 -11.878 3.586 6.720 1.00 2.78 H new ATOM 0 HZ PHE A 20 -11.771 5.699 7.981 1.00 2.89 H new ATOM 302 N THR A 21 -9.803 5.767 -0.176 1.00 0.73 N ATOM 303 CA THR A 21 -8.944 6.169 -1.279 1.00 0.54 C ATOM 304 C THR A 21 -7.587 6.608 -0.761 1.00 0.43 C ATOM 305 O THR A 21 -7.305 7.795 -0.576 1.00 0.56 O ATOM 306 CB THR A 21 -9.530 7.279 -2.146 1.00 0.65 C ATOM 307 OG1 THR A 21 -10.936 7.067 -2.344 1.00 0.84 O ATOM 308 CG2 THR A 21 -8.816 7.287 -3.489 1.00 0.58 C ATOM 0 H THR A 21 -10.044 4.776 -0.185 1.00 0.73 H new ATOM 0 HA THR A 21 -8.848 5.287 -1.912 1.00 0.54 H new ATOM 0 HB THR A 21 -9.391 8.238 -1.647 1.00 0.65 H new ATOM 0 HG1 THR A 21 -11.300 7.787 -2.900 1.00 0.84 H new ATOM 0 HG21 THR A 21 -9.229 8.078 -4.116 1.00 0.58 H new ATOM 0 HG22 THR A 21 -7.752 7.465 -3.334 1.00 0.58 H new ATOM 0 HG23 THR A 21 -8.955 6.324 -3.981 1.00 0.58 H new ATOM 316 N ASN A 22 -6.762 5.623 -0.526 1.00 0.31 N ATOM 317 CA ASN A 22 -5.403 5.835 -0.091 1.00 0.25 C ATOM 318 C ASN A 22 -4.514 5.129 -1.082 1.00 0.24 C ATOM 319 O ASN A 22 -5.013 4.507 -2.013 1.00 0.28 O ATOM 320 CB ASN A 22 -5.160 5.287 1.325 1.00 0.34 C ATOM 321 CG ASN A 22 -5.929 6.027 2.411 1.00 0.51 C ATOM 322 OD1 ASN A 22 -6.245 5.457 3.459 1.00 1.01 O ATOM 323 ND2 ASN A 22 -6.232 7.294 2.181 1.00 1.12 N ATOM 0 H ASN A 22 -7.015 4.640 -0.631 1.00 0.31 H new ATOM 0 HA ASN A 22 -5.190 6.903 -0.049 1.00 0.25 H new ATOM 0 HB2 ASN A 22 -5.438 4.233 1.349 1.00 0.34 H new ATOM 0 HB3 ASN A 22 -4.094 5.340 1.547 1.00 0.34 H new ATOM 0 HD21 ASN A 22 -6.743 7.832 2.881 1.00 1.12 H new ATOM 0 HD22 ASN A 22 -5.955 7.733 1.303 1.00 1.12 H new ATOM 330 N TYR A 23 -3.221 5.216 -0.906 1.00 0.25 N ATOM 331 CA TYR A 23 -2.308 4.563 -1.813 1.00 0.25 C ATOM 332 C TYR A 23 -1.874 3.215 -1.241 1.00 0.27 C ATOM 333 O TYR A 23 -2.015 2.954 -0.044 1.00 0.26 O ATOM 334 CB TYR A 23 -1.063 5.420 -2.063 1.00 0.26 C ATOM 335 CG TYR A 23 -1.342 6.774 -2.671 1.00 0.32 C ATOM 336 CD1 TYR A 23 -1.938 7.774 -1.924 1.00 0.38 C ATOM 337 CD2 TYR A 23 -0.980 7.058 -3.980 1.00 0.41 C ATOM 338 CE1 TYR A 23 -2.171 9.027 -2.461 1.00 0.50 C ATOM 339 CE2 TYR A 23 -1.212 8.305 -4.530 1.00 0.52 C ATOM 340 CZ TYR A 23 -1.805 9.287 -3.766 1.00 0.56 C ATOM 341 OH TYR A 23 -2.032 10.534 -4.308 1.00 0.69 O ATOM 0 H TYR A 23 -2.776 5.730 -0.146 1.00 0.25 H new ATOM 0 HA TYR A 23 -2.831 4.417 -2.758 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -0.540 5.562 -1.117 1.00 0.26 H new ATOM 0 HB3 TYR A 23 -0.388 4.873 -2.721 1.00 0.26 H new ATOM 0 HD1 TYR A 23 -2.227 7.573 -0.903 1.00 0.38 H new ATOM 0 HD2 TYR A 23 -0.509 6.292 -4.579 1.00 0.41 H new ATOM 0 HE1 TYR A 23 -2.636 9.797 -1.863 1.00 0.50 H new ATOM 0 HE2 TYR A 23 -0.930 8.509 -5.553 1.00 0.52 H new ATOM 0 HH TYR A 23 -1.715 10.550 -5.235 1.00 0.69 H new ATOM 351 N TYR A 24 -1.360 2.368 -2.106 1.00 0.31 N ATOM 352 CA TYR A 24 -0.728 1.126 -1.709 1.00 0.35 C ATOM 353 C TYR A 24 0.376 0.820 -2.702 1.00 0.37 C ATOM 354 O TYR A 24 0.265 1.153 -3.882 1.00 0.38 O ATOM 355 CB TYR A 24 -1.738 -0.029 -1.662 1.00 0.38 C ATOM 356 CG TYR A 24 -2.141 -0.593 -3.015 1.00 0.37 C ATOM 357 CD1 TYR A 24 -3.146 -0.004 -3.770 1.00 0.37 C ATOM 358 CD2 TYR A 24 -1.530 -1.735 -3.522 1.00 0.39 C ATOM 359 CE1 TYR A 24 -3.524 -0.536 -4.989 1.00 0.40 C ATOM 360 CE2 TYR A 24 -1.902 -2.269 -4.724 1.00 0.41 C ATOM 361 CZ TYR A 24 -2.900 -1.671 -5.460 1.00 0.42 C ATOM 362 OH TYR A 24 -3.278 -2.215 -6.662 1.00 0.47 O ATOM 0 H TYR A 24 -1.368 2.522 -3.114 1.00 0.31 H new ATOM 0 HA TYR A 24 -0.319 1.235 -0.705 1.00 0.35 H new ATOM 0 HB2 TYR A 24 -1.316 -0.835 -1.062 1.00 0.38 H new ATOM 0 HB3 TYR A 24 -2.635 0.315 -1.148 1.00 0.38 H new ATOM 0 HD1 TYR A 24 -3.640 0.882 -3.400 1.00 0.37 H new ATOM 0 HD2 TYR A 24 -0.744 -2.210 -2.953 1.00 0.39 H new ATOM 0 HE1 TYR A 24 -4.304 -0.065 -5.569 1.00 0.40 H new ATOM 0 HE2 TYR A 24 -1.414 -3.158 -5.096 1.00 0.41 H new ATOM 0 HH TYR A 24 -2.737 -3.011 -6.845 1.00 0.47 H new ATOM 372 N TYR A 25 1.449 0.223 -2.233 1.00 0.39 N ATOM 373 CA TYR A 25 2.538 -0.128 -3.116 1.00 0.39 C ATOM 374 C TYR A 25 2.167 -1.342 -3.955 1.00 0.39 C ATOM 375 O TYR A 25 1.842 -2.408 -3.435 1.00 0.50 O ATOM 376 CB TYR A 25 3.819 -0.378 -2.323 1.00 0.44 C ATOM 377 CG TYR A 25 4.969 -0.903 -3.152 1.00 1.03 C ATOM 378 CD1 TYR A 25 5.823 -0.030 -3.814 1.00 1.53 C ATOM 379 CD2 TYR A 25 5.197 -2.266 -3.279 1.00 1.31 C ATOM 380 CE1 TYR A 25 6.871 -0.501 -4.577 1.00 2.23 C ATOM 381 CE2 TYR A 25 6.243 -2.746 -4.041 1.00 1.98 C ATOM 382 CZ TYR A 25 7.087 -1.875 -4.662 1.00 2.45 C ATOM 383 OH TYR A 25 8.129 -2.326 -5.443 1.00 3.15 O ATOM 0 H TYR A 25 1.590 -0.028 -1.254 1.00 0.39 H new ATOM 0 HA TYR A 25 2.723 0.709 -3.790 1.00 0.39 H new ATOM 0 HB2 TYR A 25 4.125 0.553 -1.846 1.00 0.44 H new ATOM 0 HB3 TYR A 25 3.606 -1.090 -1.525 1.00 0.44 H new ATOM 0 HD1 TYR A 25 5.664 1.035 -3.730 1.00 1.53 H new ATOM 0 HD2 TYR A 25 4.545 -2.963 -2.773 1.00 1.31 H new ATOM 0 HE1 TYR A 25 7.517 0.187 -5.102 1.00 2.23 H new ATOM 0 HE2 TYR A 25 6.392 -3.811 -4.145 1.00 1.98 H new ATOM 0 HH TYR A 25 8.163 -3.305 -5.409 1.00 3.15 H new ATOM 393 N ASP A 26 2.201 -1.156 -5.257 1.00 0.36 N ATOM 394 CA ASP A 26 1.877 -2.209 -6.195 1.00 0.38 C ATOM 395 C ASP A 26 3.157 -2.750 -6.814 1.00 0.35 C ATOM 396 O ASP A 26 3.836 -2.057 -7.578 1.00 0.37 O ATOM 397 CB ASP A 26 0.939 -1.668 -7.276 1.00 0.48 C ATOM 398 CG ASP A 26 0.672 -2.665 -8.381 1.00 0.56 C ATOM 399 OD1 ASP A 26 1.517 -2.786 -9.282 1.00 0.59 O ATOM 400 OD2 ASP A 26 -0.391 -3.319 -8.363 1.00 0.83 O ATOM 0 H ASP A 26 2.454 -0.270 -5.695 1.00 0.36 H new ATOM 0 HA ASP A 26 1.371 -3.022 -5.674 1.00 0.38 H new ATOM 0 HB2 ASP A 26 -0.007 -1.381 -6.817 1.00 0.48 H new ATOM 0 HB3 ASP A 26 1.372 -0.765 -7.706 1.00 0.48 H new ATOM 405 N LYS A 27 3.505 -3.980 -6.453 1.00 0.47 N ATOM 406 CA LYS A 27 4.714 -4.617 -6.958 1.00 0.60 C ATOM 407 C LYS A 27 4.563 -5.138 -8.389 1.00 0.61 C ATOM 408 O LYS A 27 5.373 -5.939 -8.850 1.00 0.76 O ATOM 409 CB LYS A 27 5.142 -5.744 -6.022 1.00 0.82 C ATOM 410 CG LYS A 27 4.038 -6.154 -5.080 1.00 0.81 C ATOM 411 CD LYS A 27 4.542 -6.982 -3.904 1.00 0.99 C ATOM 412 CE LYS A 27 5.399 -6.156 -2.956 1.00 1.01 C ATOM 413 NZ LYS A 27 6.836 -6.135 -3.354 1.00 1.10 N ATOM 0 H LYS A 27 2.964 -4.557 -5.810 1.00 0.47 H new ATOM 0 HA LYS A 27 5.488 -3.850 -6.988 1.00 0.60 H new ATOM 0 HB2 LYS A 27 5.452 -6.606 -6.613 1.00 0.82 H new ATOM 0 HB3 LYS A 27 6.010 -5.424 -5.445 1.00 0.82 H new ATOM 0 HG2 LYS A 27 3.539 -5.262 -4.703 1.00 0.81 H new ATOM 0 HG3 LYS A 27 3.292 -6.728 -5.630 1.00 0.81 H new ATOM 0 HD2 LYS A 27 3.693 -7.395 -3.360 1.00 0.99 H new ATOM 0 HD3 LYS A 27 5.122 -7.826 -4.276 1.00 0.99 H new ATOM 0 HE2 LYS A 27 5.019 -5.135 -2.925 1.00 1.01 H new ATOM 0 HE3 LYS A 27 5.311 -6.560 -1.947 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 7.399 -6.655 -2.651 1.00 1.10 H new ATOM 0 HZ2 LYS A 27 6.945 -6.584 -4.286 1.00 1.10 H new ATOM 0 HZ3 LYS A 27 7.168 -5.151 -3.403 1.00 1.10 H new ATOM 427 N ALA A 28 3.537 -4.683 -9.091 1.00 0.58 N ATOM 428 CA ALA A 28 3.382 -5.009 -10.500 1.00 0.72 C ATOM 429 C ALA A 28 3.853 -3.831 -11.337 1.00 0.87 C ATOM 430 O ALA A 28 4.149 -3.963 -12.523 1.00 1.06 O ATOM 431 CB ALA A 28 1.938 -5.358 -10.823 1.00 0.79 C ATOM 0 H ALA A 28 2.801 -4.089 -8.710 1.00 0.58 H new ATOM 0 HA ALA A 28 3.988 -5.884 -10.734 1.00 0.72 H new ATOM 0 HB1 ALA A 28 1.850 -5.598 -11.883 1.00 0.79 H new ATOM 0 HB2 ALA A 28 1.630 -6.219 -10.229 1.00 0.79 H new ATOM 0 HB3 ALA A 28 1.297 -4.508 -10.589 1.00 0.79 H new ATOM 437 N THR A 29 3.919 -2.674 -10.693 1.00 0.85 N ATOM 438 CA THR A 29 4.430 -1.469 -11.320 1.00 1.03 C ATOM 439 C THR A 29 5.653 -0.975 -10.551 1.00 0.92 C ATOM 440 O THR A 29 6.358 -0.066 -10.987 1.00 1.06 O ATOM 441 CB THR A 29 3.348 -0.364 -11.379 1.00 1.12 C ATOM 442 OG1 THR A 29 3.827 0.774 -12.110 1.00 1.33 O ATOM 443 CG2 THR A 29 2.927 0.073 -9.983 1.00 0.89 C ATOM 0 H THR A 29 3.621 -2.547 -9.726 1.00 0.85 H new ATOM 0 HA THR A 29 4.716 -1.706 -12.345 1.00 1.03 H new ATOM 0 HB THR A 29 2.481 -0.784 -11.890 1.00 1.12 H new ATOM 0 HG1 THR A 29 4.785 0.892 -11.940 1.00 1.33 H new ATOM 0 HG21 THR A 29 2.166 0.850 -10.059 1.00 0.89 H new ATOM 0 HG22 THR A 29 2.521 -0.781 -9.441 1.00 0.89 H new ATOM 0 HG23 THR A 29 3.792 0.464 -9.448 1.00 0.89 H new ATOM 451 N SER A 30 5.887 -1.605 -9.397 1.00 0.76 N ATOM 452 CA SER A 30 7.032 -1.306 -8.544 1.00 0.84 C ATOM 453 C SER A 30 6.920 0.105 -7.962 1.00 0.70 C ATOM 454 O SER A 30 7.926 0.757 -7.685 1.00 0.89 O ATOM 455 CB SER A 30 8.346 -1.478 -9.324 1.00 1.21 C ATOM 456 OG SER A 30 9.473 -1.427 -8.464 1.00 1.99 O ATOM 0 H SER A 30 5.283 -2.340 -9.029 1.00 0.76 H new ATOM 0 HA SER A 30 7.036 -2.012 -7.714 1.00 0.84 H new ATOM 0 HB2 SER A 30 8.334 -2.431 -9.853 1.00 1.21 H new ATOM 0 HB3 SER A 30 8.427 -0.696 -10.078 1.00 1.21 H new ATOM 0 HG SER A 30 9.374 -0.679 -7.839 1.00 1.99 H new ATOM 462 N SER A 31 5.690 0.571 -7.767 1.00 0.45 N ATOM 463 CA SER A 31 5.453 1.897 -7.207 1.00 0.40 C ATOM 464 C SER A 31 4.127 1.917 -6.456 1.00 0.33 C ATOM 465 O SER A 31 3.434 0.906 -6.389 1.00 0.31 O ATOM 466 CB SER A 31 5.446 2.959 -8.308 1.00 0.47 C ATOM 467 OG SER A 31 6.569 2.827 -9.168 1.00 1.05 O ATOM 0 H SER A 31 4.842 0.050 -7.989 1.00 0.45 H new ATOM 0 HA SER A 31 6.262 2.126 -6.513 1.00 0.40 H new ATOM 0 HB2 SER A 31 4.529 2.874 -8.891 1.00 0.47 H new ATOM 0 HB3 SER A 31 5.447 3.951 -7.857 1.00 0.47 H new ATOM 0 HG SER A 31 6.534 3.519 -9.861 1.00 1.05 H new ATOM 473 N CYS A 32 3.776 3.066 -5.901 1.00 0.37 N ATOM 474 CA CYS A 32 2.593 3.184 -5.058 1.00 0.35 C ATOM 475 C CYS A 32 1.419 3.812 -5.818 1.00 0.32 C ATOM 476 O CYS A 32 1.537 4.909 -6.365 1.00 0.36 O ATOM 477 CB CYS A 32 2.938 4.030 -3.838 1.00 0.48 C ATOM 478 SG CYS A 32 4.383 3.409 -2.913 1.00 1.22 S ATOM 0 H CYS A 32 4.296 3.936 -6.019 1.00 0.37 H new ATOM 0 HA CYS A 32 2.285 2.185 -4.749 1.00 0.35 H new ATOM 0 HB2 CYS A 32 3.133 5.054 -4.158 1.00 0.48 H new ATOM 0 HB3 CYS A 32 2.076 4.063 -3.172 1.00 0.48 H new ATOM 483 N LYS A 33 0.288 3.117 -5.827 1.00 0.33 N ATOM 484 CA LYS A 33 -0.921 3.589 -6.506 1.00 0.38 C ATOM 485 C LYS A 33 -2.097 3.513 -5.544 1.00 0.30 C ATOM 486 O LYS A 33 -2.023 2.840 -4.530 1.00 0.37 O ATOM 487 CB LYS A 33 -1.187 2.755 -7.766 1.00 0.56 C ATOM 488 CG LYS A 33 -2.498 3.047 -8.498 1.00 0.77 C ATOM 489 CD LYS A 33 -2.421 4.292 -9.383 1.00 0.76 C ATOM 490 CE LYS A 33 -2.378 5.582 -8.588 1.00 1.31 C ATOM 491 NZ LYS A 33 -2.546 6.776 -9.456 1.00 2.22 N ATOM 0 H LYS A 33 0.179 2.213 -5.367 1.00 0.33 H new ATOM 0 HA LYS A 33 -0.784 4.625 -6.817 1.00 0.38 H new ATOM 0 HB2 LYS A 33 -0.363 2.911 -8.462 1.00 0.56 H new ATOM 0 HB3 LYS A 33 -1.175 1.701 -7.489 1.00 0.56 H new ATOM 0 HG2 LYS A 33 -2.765 2.187 -9.112 1.00 0.77 H new ATOM 0 HG3 LYS A 33 -3.296 3.176 -7.767 1.00 0.77 H new ATOM 0 HD2 LYS A 33 -1.533 4.230 -10.012 1.00 0.76 H new ATOM 0 HD3 LYS A 33 -3.283 4.311 -10.050 1.00 0.76 H new ATOM 0 HE2 LYS A 33 -3.164 5.569 -7.833 1.00 1.31 H new ATOM 0 HE3 LYS A 33 -1.428 5.650 -8.058 1.00 1.31 H new ATOM 0 HZ1 LYS A 33 -2.511 7.637 -8.873 1.00 2.22 H new ATOM 0 HZ2 LYS A 33 -1.782 6.803 -10.161 1.00 2.22 H new ATOM 0 HZ3 LYS A 33 -3.464 6.725 -9.943 1.00 2.22 H new ATOM 505 N THR A 34 -3.178 4.189 -5.872 1.00 0.43 N ATOM 506 CA THR A 34 -4.285 4.353 -4.942 1.00 0.36 C ATOM 507 C THR A 34 -5.333 3.253 -5.048 1.00 0.38 C ATOM 508 O THR A 34 -5.353 2.474 -6.002 1.00 0.44 O ATOM 509 CB THR A 34 -4.990 5.696 -5.132 1.00 0.36 C ATOM 510 OG1 THR A 34 -5.022 6.034 -6.525 1.00 0.42 O ATOM 511 CG2 THR A 34 -4.308 6.789 -4.345 1.00 0.36 C ATOM 0 H THR A 34 -3.318 4.637 -6.778 1.00 0.43 H new ATOM 0 HA THR A 34 -3.825 4.301 -3.955 1.00 0.36 H new ATOM 0 HB THR A 34 -6.010 5.603 -4.759 1.00 0.36 H new ATOM 0 HG1 THR A 34 -5.476 6.894 -6.642 1.00 0.42 H new ATOM 0 HG21 THR A 34 -4.833 7.731 -4.501 1.00 0.36 H new ATOM 0 HG22 THR A 34 -4.322 6.537 -3.285 1.00 0.36 H new ATOM 0 HG23 THR A 34 -3.276 6.889 -4.680 1.00 0.36 H new ATOM 519 N PHE A 35 -6.215 3.233 -4.054 1.00 0.37 N ATOM 520 CA PHE A 35 -7.305 2.277 -3.968 1.00 0.41 C ATOM 521 C PHE A 35 -8.225 2.688 -2.835 1.00 0.36 C ATOM 522 O PHE A 35 -7.856 3.479 -1.971 1.00 0.32 O ATOM 523 CB PHE A 35 -6.776 0.842 -3.766 1.00 0.47 C ATOM 524 CG PHE A 35 -6.198 0.526 -2.401 1.00 0.45 C ATOM 525 CD1 PHE A 35 -5.612 1.503 -1.603 1.00 0.36 C ATOM 526 CD2 PHE A 35 -6.242 -0.775 -1.925 1.00 0.60 C ATOM 527 CE1 PHE A 35 -5.091 1.184 -0.365 1.00 0.41 C ATOM 528 CE2 PHE A 35 -5.720 -1.097 -0.688 1.00 0.67 C ATOM 529 CZ PHE A 35 -5.145 -0.116 0.093 1.00 0.57 C ATOM 0 H PHE A 35 -6.189 3.892 -3.276 1.00 0.37 H new ATOM 0 HA PHE A 35 -7.862 2.278 -4.905 1.00 0.41 H new ATOM 0 HB2 PHE A 35 -7.592 0.146 -3.962 1.00 0.47 H new ATOM 0 HB3 PHE A 35 -6.008 0.652 -4.515 1.00 0.47 H new ATOM 0 HD1 PHE A 35 -5.564 2.523 -1.956 1.00 0.36 H new ATOM 0 HD2 PHE A 35 -6.691 -1.548 -2.531 1.00 0.60 H new ATOM 0 HE1 PHE A 35 -4.641 1.953 0.245 1.00 0.41 H new ATOM 0 HE2 PHE A 35 -5.762 -2.116 -0.332 1.00 0.67 H new ATOM 0 HZ PHE A 35 -4.738 -0.365 1.062 1.00 0.57 H new ATOM 539 N ARG A 36 -9.422 2.152 -2.853 1.00 0.43 N ATOM 540 CA ARG A 36 -10.435 2.460 -1.869 1.00 0.41 C ATOM 541 C ARG A 36 -10.086 1.841 -0.531 1.00 0.38 C ATOM 542 O ARG A 36 -10.677 2.182 0.493 1.00 0.40 O ATOM 543 CB ARG A 36 -11.736 1.873 -2.357 1.00 0.50 C ATOM 544 CG ARG A 36 -12.331 2.594 -3.556 1.00 0.60 C ATOM 545 CD ARG A 36 -12.580 4.062 -3.246 1.00 0.67 C ATOM 546 NE ARG A 36 -13.304 4.741 -4.318 1.00 0.83 N ATOM 547 CZ ARG A 36 -14.008 5.861 -4.148 1.00 1.12 C ATOM 548 NH1 ARG A 36 -14.066 6.432 -2.952 1.00 1.37 N ATOM 549 NH2 ARG A 36 -14.651 6.410 -5.171 1.00 1.28 N ATOM 0 H ARG A 36 -9.725 1.481 -3.560 1.00 0.43 H new ATOM 0 HA ARG A 36 -10.508 3.540 -1.740 1.00 0.41 H new ATOM 0 HB2 ARG A 36 -11.575 0.827 -2.619 1.00 0.50 H new ATOM 0 HB3 ARG A 36 -12.459 1.890 -1.541 1.00 0.50 H new ATOM 0 HG2 ARG A 36 -11.655 2.509 -4.407 1.00 0.60 H new ATOM 0 HG3 ARG A 36 -13.268 2.116 -3.843 1.00 0.60 H new ATOM 0 HD2 ARG A 36 -13.147 4.144 -2.319 1.00 0.67 H new ATOM 0 HD3 ARG A 36 -11.626 4.563 -3.081 1.00 0.67 H new ATOM 0 HE ARG A 36 -13.269 4.334 -5.253 1.00 0.83 H new ATOM 0 HH11 ARG A 36 -13.572 6.015 -2.163 1.00 1.37 H new ATOM 0 HH12 ARG A 36 -14.604 7.289 -2.821 1.00 1.37 H new ATOM 0 HH21 ARG A 36 -14.608 5.975 -6.093 1.00 1.28 H new ATOM 0 HH22 ARG A 36 -15.188 7.267 -5.035 1.00 1.28 H new ATOM 563 N TYR A 37 -9.126 0.922 -0.591 1.00 0.41 N ATOM 564 CA TYR A 37 -8.707 0.085 0.528 1.00 0.50 C ATOM 565 C TYR A 37 -9.665 -1.094 0.691 1.00 0.70 C ATOM 566 O TYR A 37 -9.409 -2.028 1.441 1.00 0.88 O ATOM 567 CB TYR A 37 -8.555 0.880 1.837 1.00 0.49 C ATOM 568 CG TYR A 37 -8.075 0.047 3.007 1.00 0.66 C ATOM 569 CD1 TYR A 37 -6.729 -0.266 3.163 1.00 0.62 C ATOM 570 CD2 TYR A 37 -8.969 -0.412 3.967 1.00 1.01 C ATOM 571 CE1 TYR A 37 -6.289 -1.009 4.240 1.00 0.81 C ATOM 572 CE2 TYR A 37 -8.536 -1.159 5.045 1.00 1.21 C ATOM 573 CZ TYR A 37 -7.190 -1.513 5.133 1.00 1.10 C ATOM 574 OH TYR A 37 -6.765 -2.191 6.256 1.00 1.31 O ATOM 0 H TYR A 37 -8.603 0.734 -1.446 1.00 0.41 H new ATOM 0 HA TYR A 37 -7.715 -0.303 0.297 1.00 0.50 H new ATOM 0 HB2 TYR A 37 -7.854 1.699 1.674 1.00 0.49 H new ATOM 0 HB3 TYR A 37 -9.515 1.328 2.092 1.00 0.49 H new ATOM 0 HD1 TYR A 37 -6.016 0.078 2.429 1.00 0.62 H new ATOM 0 HD2 TYR A 37 -10.019 -0.181 3.868 1.00 1.01 H new ATOM 0 HE1 TYR A 37 -5.233 -1.191 4.376 1.00 0.81 H new ATOM 0 HE2 TYR A 37 -9.232 -1.466 5.812 1.00 1.21 H new ATOM 0 HH TYR A 37 -7.543 -2.478 6.779 1.00 1.31 H new ATOM 661 N ASN A 45 -1.216 -2.533 4.314 1.00 0.77 N ATOM 662 CA ASN A 45 -0.605 -1.532 5.177 1.00 0.80 C ATOM 663 C ASN A 45 -1.358 -0.212 5.076 1.00 0.86 C ATOM 664 O ASN A 45 -1.504 0.496 6.073 1.00 1.81 O ATOM 665 CB ASN A 45 0.862 -1.321 4.806 1.00 1.26 C ATOM 666 CG ASN A 45 1.611 -0.524 5.859 1.00 1.73 C ATOM 667 OD1 ASN A 45 2.185 -1.093 6.782 1.00 2.35 O ATOM 668 ND2 ASN A 45 1.609 0.794 5.733 1.00 2.14 N ATOM 0 HA ASN A 45 -0.658 -1.893 6.204 1.00 0.80 H new ATOM 0 HB2 ASN A 45 1.345 -2.289 4.674 1.00 1.26 H new ATOM 0 HB3 ASN A 45 0.922 -0.802 3.849 1.00 1.26 H new ATOM 0 HD21 ASN A 45 2.096 1.372 6.417 1.00 2.14 H new ATOM 0 HD22 ASN A 45 1.120 1.231 4.952 1.00 2.14 H new ATOM 675 N ARG A 46 -1.832 0.101 3.868 1.00 0.61 N ATOM 676 CA ARG A 46 -2.570 1.339 3.598 1.00 0.45 C ATOM 677 C ARG A 46 -1.674 2.572 3.754 1.00 0.38 C ATOM 678 O ARG A 46 -1.152 2.854 4.830 1.00 0.47 O ATOM 679 CB ARG A 46 -3.799 1.450 4.502 1.00 0.45 C ATOM 680 CG ARG A 46 -4.575 2.741 4.330 1.00 0.45 C ATOM 681 CD ARG A 46 -5.723 2.823 5.322 1.00 0.67 C ATOM 682 NE ARG A 46 -5.245 2.773 6.707 1.00 1.26 N ATOM 683 CZ ARG A 46 -5.969 2.325 7.735 1.00 1.65 C ATOM 684 NH1 ARG A 46 -7.212 1.898 7.541 1.00 1.74 N ATOM 685 NH2 ARG A 46 -5.449 2.302 8.957 1.00 2.59 N ATOM 0 H ARG A 46 -1.716 -0.496 3.049 1.00 0.61 H new ATOM 0 HA ARG A 46 -2.906 1.300 2.562 1.00 0.45 H new ATOM 0 HB2 ARG A 46 -4.463 0.609 4.301 1.00 0.45 H new ATOM 0 HB3 ARG A 46 -3.482 1.364 5.541 1.00 0.45 H new ATOM 0 HG2 ARG A 46 -3.908 3.592 4.469 1.00 0.45 H new ATOM 0 HG3 ARG A 46 -4.963 2.803 3.313 1.00 0.45 H new ATOM 0 HD2 ARG A 46 -6.278 3.747 5.161 1.00 0.67 H new ATOM 0 HD3 ARG A 46 -6.416 2.000 5.146 1.00 0.67 H new ATOM 0 HE ARG A 46 -4.298 3.102 6.897 1.00 1.26 H new ATOM 0 HH11 ARG A 46 -7.616 1.912 6.604 1.00 1.74 H new ATOM 0 HH12 ARG A 46 -7.763 1.556 8.329 1.00 1.74 H new ATOM 0 HH21 ARG A 46 -4.495 2.627 9.111 1.00 2.59 H new ATOM 0 HH22 ARG A 46 -6.004 1.959 9.741 1.00 2.59 H new ATOM 699 N PHE A 47 -1.520 3.312 2.670 1.00 0.30 N ATOM 700 CA PHE A 47 -0.636 4.469 2.643 1.00 0.26 C ATOM 701 C PHE A 47 -1.408 5.722 2.265 1.00 0.26 C ATOM 702 O PHE A 47 -1.810 5.886 1.125 1.00 0.40 O ATOM 703 CB PHE A 47 0.488 4.239 1.636 1.00 0.28 C ATOM 704 CG PHE A 47 1.492 3.230 2.092 1.00 0.39 C ATOM 705 CD1 PHE A 47 2.359 3.533 3.122 1.00 0.45 C ATOM 706 CD2 PHE A 47 1.574 1.985 1.490 1.00 0.52 C ATOM 707 CE1 PHE A 47 3.293 2.619 3.547 1.00 0.59 C ATOM 708 CE2 PHE A 47 2.509 1.061 1.913 1.00 0.65 C ATOM 709 CZ PHE A 47 3.370 1.378 2.943 1.00 0.68 C ATOM 0 H PHE A 47 -2.000 3.131 1.788 1.00 0.30 H new ATOM 0 HA PHE A 47 -0.212 4.604 3.638 1.00 0.26 H new ATOM 0 HB2 PHE A 47 0.057 3.911 0.690 1.00 0.28 H new ATOM 0 HB3 PHE A 47 0.995 5.185 1.445 1.00 0.28 H new ATOM 0 HD1 PHE A 47 2.303 4.500 3.600 1.00 0.45 H new ATOM 0 HD2 PHE A 47 0.901 1.735 0.683 1.00 0.52 H new ATOM 0 HE1 PHE A 47 3.967 2.870 4.353 1.00 0.59 H new ATOM 0 HE2 PHE A 47 2.566 0.092 1.439 1.00 0.65 H new ATOM 0 HZ PHE A 47 4.103 0.658 3.277 1.00 0.68 H new ATOM 719 N LYS A 48 -1.616 6.596 3.243 1.00 0.30 N ATOM 720 CA LYS A 48 -2.306 7.864 3.031 1.00 0.34 C ATOM 721 C LYS A 48 -1.796 8.599 1.798 1.00 0.35 C ATOM 722 O LYS A 48 -2.583 9.062 0.975 1.00 0.41 O ATOM 723 CB LYS A 48 -2.148 8.749 4.266 1.00 0.47 C ATOM 724 CG LYS A 48 -2.627 8.092 5.553 1.00 0.85 C ATOM 725 CD LYS A 48 -3.908 7.307 5.327 1.00 0.84 C ATOM 726 CE LYS A 48 -4.782 7.286 6.568 1.00 1.33 C ATOM 727 NZ LYS A 48 -6.137 6.741 6.285 1.00 2.50 N ATOM 0 H LYS A 48 -1.311 6.446 4.205 1.00 0.30 H new ATOM 0 HA LYS A 48 -3.360 7.641 2.864 1.00 0.34 H new ATOM 0 HB2 LYS A 48 -1.098 9.021 4.376 1.00 0.47 H new ATOM 0 HB3 LYS A 48 -2.703 9.675 4.112 1.00 0.47 H new ATOM 0 HG2 LYS A 48 -1.852 7.427 5.935 1.00 0.85 H new ATOM 0 HG3 LYS A 48 -2.795 8.855 6.313 1.00 0.85 H new ATOM 0 HD2 LYS A 48 -4.463 7.748 4.499 1.00 0.84 H new ATOM 0 HD3 LYS A 48 -3.662 6.285 5.038 1.00 0.84 H new ATOM 0 HE2 LYS A 48 -4.302 6.683 7.339 1.00 1.33 H new ATOM 0 HE3 LYS A 48 -4.873 8.297 6.965 1.00 1.33 H new ATOM 0 HZ1 LYS A 48 -6.836 7.510 6.326 1.00 2.50 H new ATOM 0 HZ2 LYS A 48 -6.148 6.314 5.337 1.00 2.50 H new ATOM 0 HZ3 LYS A 48 -6.375 6.018 6.994 1.00 2.50 H new ATOM 741 N THR A 49 -0.486 8.703 1.680 1.00 0.36 N ATOM 742 CA THR A 49 0.126 9.322 0.518 1.00 0.42 C ATOM 743 C THR A 49 1.150 8.380 -0.108 1.00 0.37 C ATOM 744 O THR A 49 1.667 7.473 0.553 1.00 0.36 O ATOM 745 CB THR A 49 0.814 10.646 0.893 1.00 0.53 C ATOM 746 OG1 THR A 49 1.790 10.412 1.912 1.00 0.52 O ATOM 747 CG2 THR A 49 -0.200 11.673 1.376 1.00 0.67 C ATOM 0 H THR A 49 0.178 8.366 2.377 1.00 0.36 H new ATOM 0 HA THR A 49 -0.666 9.530 -0.202 1.00 0.42 H new ATOM 0 HB THR A 49 1.302 11.042 0.003 1.00 0.53 H new ATOM 0 HG1 THR A 49 2.227 11.257 2.147 1.00 0.52 H new ATOM 0 HG21 THR A 49 0.314 12.599 1.634 1.00 0.67 H new ATOM 0 HG22 THR A 49 -0.924 11.869 0.585 1.00 0.67 H new ATOM 0 HG23 THR A 49 -0.717 11.288 2.255 1.00 0.67 H new ATOM 755 N LEU A 50 1.436 8.589 -1.388 1.00 0.36 N ATOM 756 CA LEU A 50 2.416 7.778 -2.086 1.00 0.32 C ATOM 757 C LEU A 50 3.794 8.310 -1.782 1.00 0.27 C ATOM 758 O LEU A 50 4.758 7.576 -1.820 1.00 0.24 O ATOM 759 CB LEU A 50 2.072 7.701 -3.601 1.00 0.37 C ATOM 760 CG LEU A 50 3.129 8.047 -4.686 1.00 0.47 C ATOM 761 CD1 LEU A 50 3.569 9.498 -4.607 1.00 0.55 C ATOM 762 CD2 LEU A 50 4.328 7.099 -4.662 1.00 0.49 C ATOM 0 H LEU A 50 1.002 9.313 -1.960 1.00 0.36 H new ATOM 0 HA LEU A 50 2.395 6.746 -1.737 1.00 0.32 H new ATOM 0 HB2 LEU A 50 1.734 6.684 -3.799 1.00 0.37 H new ATOM 0 HB3 LEU A 50 1.219 8.358 -3.767 1.00 0.37 H new ATOM 0 HG LEU A 50 2.635 7.905 -5.647 1.00 0.47 H new ATOM 0 HD11 LEU A 50 4.308 9.697 -5.383 1.00 0.55 H new ATOM 0 HD12 LEU A 50 2.706 10.148 -4.752 1.00 0.55 H new ATOM 0 HD13 LEU A 50 4.009 9.692 -3.629 1.00 0.55 H new ATOM 0 HD21 LEU A 50 5.035 7.387 -5.440 1.00 0.49 H new ATOM 0 HD22 LEU A 50 4.817 7.155 -3.689 1.00 0.49 H new ATOM 0 HD23 LEU A 50 3.989 6.078 -4.839 1.00 0.49 H new ATOM 774 N GLU A 51 3.869 9.579 -1.429 1.00 0.29 N ATOM 775 CA GLU A 51 5.136 10.168 -1.014 1.00 0.27 C ATOM 776 C GLU A 51 5.608 9.536 0.294 1.00 0.24 C ATOM 777 O GLU A 51 6.807 9.402 0.539 1.00 0.25 O ATOM 778 CB GLU A 51 5.021 11.688 -0.880 1.00 0.33 C ATOM 779 CG GLU A 51 3.999 12.144 0.142 1.00 0.44 C ATOM 780 CD GLU A 51 3.915 13.648 0.228 1.00 0.61 C ATOM 781 OE1 GLU A 51 4.872 14.270 0.731 1.00 0.76 O ATOM 782 OE2 GLU A 51 2.893 14.217 -0.211 1.00 0.87 O ATOM 0 H GLU A 51 3.076 10.221 -1.420 1.00 0.29 H new ATOM 0 HA GLU A 51 5.879 9.963 -1.785 1.00 0.27 H new ATOM 0 HB2 GLU A 51 5.996 12.093 -0.608 1.00 0.33 H new ATOM 0 HB3 GLU A 51 4.760 12.109 -1.851 1.00 0.33 H new ATOM 0 HG2 GLU A 51 3.021 11.741 -0.120 1.00 0.44 H new ATOM 0 HG3 GLU A 51 4.259 11.739 1.120 1.00 0.44 H new ATOM 789 N ASP A 52 4.650 9.142 1.121 1.00 0.27 N ATOM 790 CA ASP A 52 4.939 8.397 2.344 1.00 0.29 C ATOM 791 C ASP A 52 5.301 6.969 1.989 1.00 0.27 C ATOM 792 O ASP A 52 6.297 6.418 2.458 1.00 0.29 O ATOM 793 CB ASP A 52 3.714 8.381 3.260 1.00 0.34 C ATOM 794 CG ASP A 52 4.028 7.865 4.649 1.00 0.44 C ATOM 795 OD1 ASP A 52 4.024 6.633 4.857 1.00 0.63 O ATOM 796 OD2 ASP A 52 4.283 8.693 5.544 1.00 0.51 O ATOM 0 H ASP A 52 3.659 9.326 0.968 1.00 0.27 H new ATOM 0 HA ASP A 52 5.768 8.881 2.860 1.00 0.29 H new ATOM 0 HB2 ASP A 52 3.309 9.390 3.335 1.00 0.34 H new ATOM 0 HB3 ASP A 52 2.939 7.759 2.812 1.00 0.34 H new ATOM 801 N CYS A 53 4.465 6.388 1.147 1.00 0.25 N ATOM 802 CA CYS A 53 4.656 5.032 0.661 1.00 0.25 C ATOM 803 C CYS A 53 6.014 4.881 -0.022 1.00 0.25 C ATOM 804 O CYS A 53 6.772 3.960 0.279 1.00 0.31 O ATOM 805 CB CYS A 53 3.530 4.683 -0.312 1.00 0.24 C ATOM 806 SG CYS A 53 3.657 3.029 -1.059 1.00 0.29 S ATOM 0 H CYS A 53 3.631 6.845 0.779 1.00 0.25 H new ATOM 0 HA CYS A 53 4.632 4.347 1.508 1.00 0.25 H new ATOM 0 HB2 CYS A 53 2.578 4.757 0.213 1.00 0.24 H new ATOM 0 HB3 CYS A 53 3.513 5.426 -1.109 1.00 0.24 H new ATOM 811 N GLU A 54 6.323 5.801 -0.926 1.00 0.22 N ATOM 812 CA GLU A 54 7.564 5.752 -1.680 1.00 0.26 C ATOM 813 C GLU A 54 8.744 6.014 -0.778 1.00 0.28 C ATOM 814 O GLU A 54 9.836 5.502 -1.014 1.00 0.32 O ATOM 815 CB GLU A 54 7.570 6.778 -2.819 1.00 0.27 C ATOM 816 CG GLU A 54 7.697 8.217 -2.347 1.00 0.25 C ATOM 817 CD GLU A 54 7.755 9.210 -3.488 1.00 0.32 C ATOM 818 OE1 GLU A 54 6.683 9.592 -3.997 1.00 0.44 O ATOM 819 OE2 GLU A 54 8.866 9.604 -3.885 1.00 0.52 O ATOM 0 H GLU A 54 5.725 6.595 -1.155 1.00 0.22 H new ATOM 0 HA GLU A 54 7.641 4.752 -2.107 1.00 0.26 H new ATOM 0 HB2 GLU A 54 8.395 6.553 -3.494 1.00 0.27 H new ATOM 0 HB3 GLU A 54 6.650 6.674 -3.394 1.00 0.27 H new ATOM 0 HG2 GLU A 54 6.850 8.459 -1.705 1.00 0.25 H new ATOM 0 HG3 GLU A 54 8.597 8.316 -1.740 1.00 0.25 H new ATOM 826 N ALA A 55 8.528 6.818 0.248 1.00 0.29 N ATOM 827 CA ALA A 55 9.580 7.109 1.183 1.00 0.33 C ATOM 828 C ALA A 55 10.118 5.806 1.746 1.00 0.36 C ATOM 829 O ALA A 55 11.208 5.366 1.390 1.00 0.42 O ATOM 830 CB ALA A 55 9.083 8.032 2.290 1.00 0.35 C ATOM 0 H ALA A 55 7.638 7.274 0.447 1.00 0.29 H new ATOM 0 HA ALA A 55 10.388 7.632 0.671 1.00 0.33 H new ATOM 0 HB1 ALA A 55 9.897 8.238 2.985 1.00 0.35 H new ATOM 0 HB2 ALA A 55 8.733 8.968 1.854 1.00 0.35 H new ATOM 0 HB3 ALA A 55 8.263 7.551 2.824 1.00 0.35 H new ATOM 836 N THR A 56 9.304 5.150 2.548 1.00 0.34 N ATOM 837 CA THR A 56 9.709 3.920 3.200 1.00 0.37 C ATOM 838 C THR A 56 9.939 2.785 2.188 1.00 0.34 C ATOM 839 O THR A 56 10.991 2.137 2.197 1.00 0.41 O ATOM 840 CB THR A 56 8.672 3.497 4.278 1.00 0.38 C ATOM 841 OG1 THR A 56 9.056 2.266 4.907 1.00 0.41 O ATOM 842 CG2 THR A 56 7.278 3.346 3.682 1.00 0.36 C ATOM 0 H THR A 56 8.353 5.450 2.765 1.00 0.34 H new ATOM 0 HA THR A 56 10.661 4.113 3.695 1.00 0.37 H new ATOM 0 HB THR A 56 8.649 4.290 5.026 1.00 0.38 H new ATOM 0 HG1 THR A 56 8.297 1.646 4.904 1.00 0.41 H new ATOM 0 HG21 THR A 56 6.578 3.050 4.463 1.00 0.36 H new ATOM 0 HG22 THR A 56 6.961 4.296 3.253 1.00 0.36 H new ATOM 0 HG23 THR A 56 7.296 2.584 2.903 1.00 0.36 H new ATOM 850 N CYS A 57 9.003 2.600 1.266 1.00 0.30 N ATOM 851 CA CYS A 57 8.983 1.394 0.447 1.00 0.33 C ATOM 852 C CYS A 57 9.864 1.537 -0.789 1.00 0.43 C ATOM 853 O CYS A 57 10.589 0.614 -1.149 1.00 0.61 O ATOM 854 CB CYS A 57 7.552 1.042 0.037 1.00 0.34 C ATOM 855 SG CYS A 57 7.390 -0.592 -0.746 1.00 0.56 S ATOM 0 H CYS A 57 8.254 3.263 1.067 1.00 0.30 H new ATOM 0 HA CYS A 57 9.387 0.583 1.054 1.00 0.33 H new ATOM 0 HB2 CYS A 57 6.913 1.076 0.919 1.00 0.34 H new ATOM 0 HB3 CYS A 57 7.185 1.802 -0.652 1.00 0.34 H new ATOM 860 N VAL A 58 9.823 2.695 -1.427 1.00 0.37 N ATOM 861 CA VAL A 58 10.565 2.892 -2.662 1.00 0.46 C ATOM 862 C VAL A 58 12.059 3.107 -2.397 1.00 0.54 C ATOM 863 O VAL A 58 12.892 2.733 -3.226 1.00 0.62 O ATOM 864 CB VAL A 58 9.980 4.053 -3.510 1.00 0.46 C ATOM 865 CG1 VAL A 58 10.956 4.508 -4.588 1.00 0.58 C ATOM 866 CG2 VAL A 58 8.660 3.623 -4.147 1.00 0.47 C ATOM 0 H VAL A 58 9.289 3.506 -1.114 1.00 0.37 H new ATOM 0 HA VAL A 58 10.458 1.975 -3.242 1.00 0.46 H new ATOM 0 HB VAL A 58 9.803 4.897 -2.843 1.00 0.46 H new ATOM 0 HG11 VAL A 58 10.512 5.322 -5.161 1.00 0.58 H new ATOM 0 HG12 VAL A 58 11.878 4.854 -4.121 1.00 0.58 H new ATOM 0 HG13 VAL A 58 11.177 3.674 -5.254 1.00 0.58 H new ATOM 0 HG21 VAL A 58 8.258 4.444 -4.740 1.00 0.47 H new ATOM 0 HG22 VAL A 58 8.831 2.760 -4.791 1.00 0.47 H new ATOM 0 HG23 VAL A 58 7.948 3.357 -3.365 1.00 0.47 H new ATOM 876 N THR A 59 12.426 3.684 -1.249 1.00 0.56 N ATOM 877 CA THR A 59 13.844 3.889 -0.988 1.00 0.70 C ATOM 878 C THR A 59 14.491 2.666 -0.349 1.00 0.78 C ATOM 879 O THR A 59 15.485 2.139 -0.853 1.00 0.95 O ATOM 880 CB THR A 59 14.121 5.126 -0.118 1.00 0.91 C ATOM 881 OG1 THR A 59 13.648 4.933 1.217 1.00 1.11 O ATOM 882 CG2 THR A 59 13.477 6.358 -0.728 1.00 0.99 C ATOM 0 H THR A 59 11.790 4.003 -0.518 1.00 0.56 H new ATOM 0 HA THR A 59 14.292 4.057 -1.967 1.00 0.70 H new ATOM 0 HB THR A 59 15.200 5.274 -0.079 1.00 0.91 H new ATOM 0 HG1 THR A 59 12.696 4.700 1.196 1.00 1.11 H new ATOM 0 HG21 THR A 59 13.683 7.225 -0.100 1.00 0.99 H new ATOM 0 HG22 THR A 59 13.886 6.527 -1.724 1.00 0.99 H new ATOM 0 HG23 THR A 59 12.400 6.208 -0.798 1.00 0.99 H new ATOM 890 N ALA A 60 13.922 2.219 0.757 1.00 0.74 N ATOM 891 CA ALA A 60 14.482 1.100 1.506 1.00 0.91 C ATOM 892 C ALA A 60 14.212 -0.230 0.813 1.00 0.96 C ATOM 893 O ALA A 60 15.051 -1.126 0.841 1.00 1.14 O ATOM 894 CB ALA A 60 13.944 1.088 2.926 1.00 1.09 C ATOM 0 H ALA A 60 13.071 2.612 1.159 1.00 0.74 H new ATOM 0 HA ALA A 60 15.563 1.234 1.545 1.00 0.91 H new ATOM 0 HB1 ALA A 60 14.372 0.246 3.470 1.00 1.09 H new ATOM 0 HB2 ALA A 60 14.214 2.018 3.425 1.00 1.09 H new ATOM 0 HB3 ALA A 60 12.859 0.990 2.903 1.00 1.09 H new ATOM 900 N GLU A 61 13.043 -0.329 0.187 1.00 0.97 N ATOM 901 CA GLU A 61 12.635 -1.507 -0.583 1.00 1.21 C ATOM 902 C GLU A 61 12.784 -2.811 0.204 1.00 1.48 C ATOM 903 O GLU A 61 13.826 -3.487 0.059 1.00 2.04 O ATOM 904 CB GLU A 61 13.426 -1.582 -1.887 1.00 1.34 C ATOM 905 CG GLU A 61 13.258 -0.355 -2.767 1.00 1.55 C ATOM 906 CD GLU A 61 13.797 -0.559 -4.164 1.00 2.21 C ATOM 907 OE1 GLU A 61 13.024 -1.009 -5.036 1.00 2.51 O ATOM 908 OE2 GLU A 61 14.985 -0.264 -4.402 1.00 2.69 O ATOM 909 OXT GLU A 61 11.843 -3.168 0.942 1.00 1.82 O ATOM 0 H GLU A 61 12.343 0.412 0.198 1.00 0.97 H new ATOM 0 HA GLU A 61 11.574 -1.392 -0.804 1.00 1.21 H new ATOM 0 HB2 GLU A 61 14.483 -1.711 -1.655 1.00 1.34 H new ATOM 0 HB3 GLU A 61 13.112 -2.465 -2.444 1.00 1.34 H new ATOM 0 HG2 GLU A 61 12.201 -0.097 -2.824 1.00 1.55 H new ATOM 0 HG3 GLU A 61 13.768 0.490 -2.305 1.00 1.55 H new