USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 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 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 31:sc= 0.176 USER MOD Single : A 19 SER OG : rot -22:sc= 0.382 USER MOD Single : A 21 THR OG1 : rot 170:sc= 0.486 USER MOD Single : A 22 ASN : amide:sc= -2.34 K(o=-2.3,f=-6.7!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -33:sc= 0.615 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -68:sc= 0.583 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -130:sc= -1.04 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0.22) USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= -0.108 (180deg=-0.578) USER MOD Single : A 49 THR OG1 : rot -170:sc= -0.0319 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -105:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 44 N ASP A 4 11.431 -3.997 5.762 1.00 1.13 N ATOM 45 CA ASP A 4 10.669 -4.995 6.482 1.00 1.09 C ATOM 46 C ASP A 4 9.624 -5.580 5.547 1.00 0.93 C ATOM 47 O ASP A 4 9.608 -5.254 4.357 1.00 1.22 O ATOM 48 CB ASP A 4 10.019 -4.323 7.703 1.00 1.25 C ATOM 49 CG ASP A 4 9.091 -5.207 8.513 1.00 1.14 C ATOM 50 OD1 ASP A 4 9.576 -5.937 9.395 1.00 1.28 O ATOM 51 OD2 ASP A 4 7.867 -5.155 8.271 1.00 1.31 O ATOM 0 HA ASP A 4 11.308 -5.806 6.831 1.00 1.09 H new ATOM 0 HB2 ASP A 4 10.809 -3.957 8.359 1.00 1.25 H new ATOM 0 HB3 ASP A 4 9.459 -3.452 7.362 1.00 1.25 H new ATOM 56 N TYR A 5 8.750 -6.412 6.067 1.00 0.75 N ATOM 57 CA TYR A 5 7.648 -6.945 5.282 1.00 0.60 C ATOM 58 C TYR A 5 6.703 -5.823 4.868 1.00 0.61 C ATOM 59 O TYR A 5 5.961 -5.952 3.903 1.00 0.64 O ATOM 60 CB TYR A 5 6.895 -8.023 6.058 1.00 0.61 C ATOM 61 CG TYR A 5 7.618 -9.349 6.089 1.00 0.74 C ATOM 62 CD1 TYR A 5 7.394 -10.298 5.101 1.00 0.81 C ATOM 63 CD2 TYR A 5 8.520 -9.655 7.101 1.00 1.09 C ATOM 64 CE1 TYR A 5 8.050 -11.514 5.119 1.00 1.04 C ATOM 65 CE2 TYR A 5 9.178 -10.870 7.124 1.00 1.36 C ATOM 66 CZ TYR A 5 8.940 -11.795 6.132 1.00 1.27 C ATOM 67 OH TYR A 5 9.587 -13.010 6.158 1.00 1.58 O ATOM 0 H TYR A 5 8.777 -6.738 7.033 1.00 0.75 H new ATOM 0 HA TYR A 5 8.059 -7.404 4.383 1.00 0.60 H new ATOM 0 HB2 TYR A 5 6.734 -7.680 7.080 1.00 0.61 H new ATOM 0 HB3 TYR A 5 5.911 -8.163 5.610 1.00 0.61 H new ATOM 0 HD1 TYR A 5 6.696 -10.082 4.306 1.00 0.81 H new ATOM 0 HD2 TYR A 5 8.710 -8.933 7.881 1.00 1.09 H new ATOM 0 HE1 TYR A 5 7.866 -12.241 4.342 1.00 1.04 H new ATOM 0 HE2 TYR A 5 9.876 -11.093 7.917 1.00 1.36 H new ATOM 0 HH TYR A 5 10.181 -13.048 6.937 1.00 1.58 H new ATOM 77 N ARG A 6 6.766 -4.704 5.581 1.00 0.70 N ATOM 78 CA ARG A 6 5.973 -3.527 5.240 1.00 0.76 C ATOM 79 C ARG A 6 6.427 -2.923 3.904 1.00 0.74 C ATOM 80 O ARG A 6 5.783 -2.029 3.365 1.00 0.87 O ATOM 81 CB ARG A 6 6.061 -2.493 6.360 1.00 0.92 C ATOM 82 CG ARG A 6 7.452 -1.934 6.548 1.00 0.99 C ATOM 83 CD ARG A 6 7.525 -1.001 7.745 1.00 1.23 C ATOM 84 NE ARG A 6 7.303 -1.718 9.001 1.00 1.97 N ATOM 85 CZ ARG A 6 7.479 -1.190 10.210 1.00 2.35 C ATOM 86 NH1 ARG A 6 7.826 0.081 10.349 1.00 2.13 N ATOM 87 NH2 ARG A 6 7.296 -1.940 11.284 1.00 3.18 N ATOM 0 H ARG A 6 7.360 -4.586 6.402 1.00 0.70 H new ATOM 0 HA ARG A 6 4.933 -3.834 5.128 1.00 0.76 H new ATOM 0 HB2 ARG A 6 5.374 -1.675 6.145 1.00 0.92 H new ATOM 0 HB3 ARG A 6 5.731 -2.949 7.293 1.00 0.92 H new ATOM 0 HG2 ARG A 6 8.159 -2.753 6.681 1.00 0.99 H new ATOM 0 HG3 ARG A 6 7.753 -1.397 5.649 1.00 0.99 H new ATOM 0 HD2 ARG A 6 8.501 -0.516 7.770 1.00 1.23 H new ATOM 0 HD3 ARG A 6 6.780 -0.213 7.639 1.00 1.23 H new ATOM 0 HE ARG A 6 6.992 -2.688 8.946 1.00 1.97 H new ATOM 0 HH11 ARG A 6 7.961 0.666 9.524 1.00 2.13 H new ATOM 0 HH12 ARG A 6 7.958 0.475 11.281 1.00 2.13 H new ATOM 0 HH21 ARG A 6 7.022 -2.917 11.183 1.00 3.18 H new ATOM 0 HH22 ARG A 6 7.429 -1.541 12.213 1.00 3.18 H new ATOM 101 N CYS A 7 7.542 -3.425 3.376 1.00 0.64 N ATOM 102 CA CYS A 7 8.010 -3.042 2.048 1.00 0.62 C ATOM 103 C CYS A 7 7.632 -4.140 1.045 1.00 0.69 C ATOM 104 O CYS A 7 8.277 -4.324 0.012 1.00 0.92 O ATOM 105 CB CYS A 7 9.531 -2.807 2.056 1.00 0.64 C ATOM 106 SG CYS A 7 10.221 -2.157 0.490 1.00 0.61 S ATOM 0 H CYS A 7 8.140 -4.101 3.851 1.00 0.64 H new ATOM 0 HA CYS A 7 7.533 -2.108 1.752 1.00 0.62 H new ATOM 0 HB2 CYS A 7 9.772 -2.110 2.859 1.00 0.64 H new ATOM 0 HB3 CYS A 7 10.028 -3.748 2.292 1.00 0.64 H new ATOM 111 N GLN A 8 6.594 -4.895 1.379 1.00 0.76 N ATOM 112 CA GLN A 8 6.060 -5.913 0.486 1.00 0.92 C ATOM 113 C GLN A 8 4.647 -6.309 0.909 1.00 0.97 C ATOM 114 O GLN A 8 3.675 -5.723 0.427 1.00 1.43 O ATOM 115 CB GLN A 8 6.989 -7.139 0.403 1.00 1.02 C ATOM 116 CG GLN A 8 7.532 -7.619 1.742 1.00 0.84 C ATOM 117 CD GLN A 8 8.394 -8.855 1.609 1.00 1.17 C ATOM 118 OE1 GLN A 8 7.900 -9.980 1.683 1.00 1.77 O ATOM 119 NE2 GLN A 8 9.685 -8.659 1.407 1.00 1.57 N ATOM 0 H GLN A 8 6.102 -4.820 2.269 1.00 0.76 H new ATOM 0 HA GLN A 8 6.006 -5.487 -0.516 1.00 0.92 H new ATOM 0 HB2 GLN A 8 6.445 -7.958 -0.068 1.00 1.02 H new ATOM 0 HB3 GLN A 8 7.829 -6.898 -0.249 1.00 1.02 H new ATOM 0 HG2 GLN A 8 8.116 -6.821 2.201 1.00 0.84 H new ATOM 0 HG3 GLN A 8 6.700 -7.831 2.413 1.00 0.84 H new ATOM 0 HE21 GLN A 8 10.054 -7.710 1.352 1.00 1.57 H new ATOM 0 HE22 GLN A 8 10.312 -9.457 1.306 1.00 1.57 H new ATOM 128 N LEU A 9 4.542 -7.274 1.827 1.00 0.85 N ATOM 129 CA LEU A 9 3.250 -7.765 2.311 1.00 0.98 C ATOM 130 C LEU A 9 2.347 -8.183 1.155 1.00 1.06 C ATOM 131 O LEU A 9 2.805 -8.431 0.035 1.00 1.30 O ATOM 132 CB LEU A 9 2.549 -6.687 3.154 1.00 1.22 C ATOM 133 CG LEU A 9 3.150 -6.438 4.536 1.00 1.55 C ATOM 134 CD1 LEU A 9 2.420 -5.304 5.234 1.00 1.99 C ATOM 135 CD2 LEU A 9 3.099 -7.704 5.378 1.00 1.79 C ATOM 0 H LEU A 9 5.346 -7.734 2.253 1.00 0.85 H new ATOM 0 HA LEU A 9 3.440 -8.641 2.931 1.00 0.98 H new ATOM 0 HB2 LEU A 9 2.562 -5.750 2.597 1.00 1.22 H new ATOM 0 HB3 LEU A 9 1.504 -6.970 3.277 1.00 1.22 H new ATOM 0 HG LEU A 9 4.194 -6.152 4.411 1.00 1.55 H new ATOM 0 HD11 LEU A 9 2.860 -5.139 6.217 1.00 1.99 H new ATOM 0 HD12 LEU A 9 2.508 -4.394 4.640 1.00 1.99 H new ATOM 0 HD13 LEU A 9 1.367 -5.564 5.346 1.00 1.99 H new ATOM 0 HD21 LEU A 9 3.532 -7.506 6.359 1.00 1.79 H new ATOM 0 HD22 LEU A 9 2.063 -8.021 5.496 1.00 1.79 H new ATOM 0 HD23 LEU A 9 3.666 -8.493 4.884 1.00 1.79 H new ATOM 147 N SER A 10 1.069 -8.294 1.447 1.00 1.32 N ATOM 148 CA SER A 10 0.073 -8.530 0.433 1.00 1.64 C ATOM 149 C SER A 10 -0.833 -7.315 0.320 1.00 1.14 C ATOM 150 O SER A 10 -1.391 -6.856 1.320 1.00 1.14 O ATOM 151 CB SER A 10 -0.738 -9.771 0.780 1.00 2.35 C ATOM 152 OG SER A 10 -1.318 -9.665 2.074 1.00 2.44 O ATOM 0 H SER A 10 0.695 -8.223 2.393 1.00 1.32 H new ATOM 0 HA SER A 10 0.563 -8.696 -0.527 1.00 1.64 H new ATOM 0 HB2 SER A 10 -1.523 -9.914 0.038 1.00 2.35 H new ATOM 0 HB3 SER A 10 -0.096 -10.651 0.738 1.00 2.35 H new ATOM 0 HG SER A 10 -1.517 -8.725 2.267 1.00 2.44 H new ATOM 158 N ARG A 11 -0.958 -6.782 -0.889 1.00 0.86 N ATOM 159 CA ARG A 11 -1.847 -5.655 -1.133 1.00 0.60 C ATOM 160 C ARG A 11 -3.295 -6.129 -1.129 1.00 1.01 C ATOM 161 O ARG A 11 -3.593 -7.269 -0.771 1.00 1.95 O ATOM 162 CB ARG A 11 -1.544 -4.972 -2.463 1.00 0.47 C ATOM 163 CG ARG A 11 -1.437 -5.907 -3.628 1.00 0.68 C ATOM 164 CD ARG A 11 -0.011 -5.933 -4.155 1.00 0.82 C ATOM 165 NE ARG A 11 0.103 -6.598 -5.450 1.00 1.15 N ATOM 166 CZ ARG A 11 1.082 -7.441 -5.770 1.00 1.22 C ATOM 167 NH1 ARG A 11 1.972 -7.807 -4.857 1.00 1.36 N ATOM 168 NH2 ARG A 11 1.160 -7.921 -7.001 1.00 1.59 N ATOM 0 H ARG A 11 -0.456 -7.112 -1.714 1.00 0.86 H new ATOM 0 HA ARG A 11 -1.686 -4.930 -0.335 1.00 0.60 H new ATOM 0 HB2 ARG A 11 -2.327 -4.242 -2.669 1.00 0.47 H new ATOM 0 HB3 ARG A 11 -0.609 -4.419 -2.369 1.00 0.47 H new ATOM 0 HG2 ARG A 11 -1.739 -6.910 -3.327 1.00 0.68 H new ATOM 0 HG3 ARG A 11 -2.118 -5.593 -4.419 1.00 0.68 H new ATOM 0 HD2 ARG A 11 0.357 -4.911 -4.243 1.00 0.82 H new ATOM 0 HD3 ARG A 11 0.629 -6.441 -3.433 1.00 0.82 H new ATOM 0 HE ARG A 11 -0.611 -6.405 -6.152 1.00 1.15 H new ATOM 0 HH11 ARG A 11 1.907 -7.442 -3.907 1.00 1.36 H new ATOM 0 HH12 ARG A 11 2.721 -8.453 -5.105 1.00 1.36 H new ATOM 0 HH21 ARG A 11 0.471 -7.645 -7.701 1.00 1.59 H new ATOM 0 HH22 ARG A 11 1.909 -8.567 -7.250 1.00 1.59 H new ATOM 271 N SER A 19 -15.289 3.657 0.409 1.00 1.01 N ATOM 272 CA SER A 19 -14.017 3.710 -0.298 1.00 0.80 C ATOM 273 C SER A 19 -13.223 4.954 0.061 1.00 0.84 C ATOM 274 O SER A 19 -13.628 6.083 -0.221 1.00 1.18 O ATOM 275 CB SER A 19 -14.242 3.639 -1.794 1.00 0.86 C ATOM 276 OG SER A 19 -15.381 4.391 -2.178 1.00 1.02 O ATOM 0 HA SER A 19 -13.431 2.846 0.014 1.00 0.80 H new ATOM 0 HB2 SER A 19 -13.362 4.016 -2.315 1.00 0.86 H new ATOM 0 HB3 SER A 19 -14.371 2.600 -2.096 1.00 0.86 H new ATOM 0 HG SER A 19 -15.973 4.505 -1.406 1.00 1.02 H new ATOM 282 N PHE A 20 -12.090 4.714 0.683 1.00 0.78 N ATOM 283 CA PHE A 20 -11.238 5.768 1.202 1.00 0.93 C ATOM 284 C PHE A 20 -10.212 6.145 0.157 1.00 0.85 C ATOM 285 O PHE A 20 -9.918 7.319 -0.066 1.00 1.66 O ATOM 286 CB PHE A 20 -10.534 5.253 2.450 1.00 1.06 C ATOM 287 CG PHE A 20 -10.106 6.329 3.403 1.00 1.51 C ATOM 288 CD1 PHE A 20 -11.044 7.010 4.162 1.00 2.13 C ATOM 289 CD2 PHE A 20 -8.767 6.658 3.545 1.00 1.83 C ATOM 290 CE1 PHE A 20 -10.655 7.998 5.043 1.00 2.78 C ATOM 291 CE2 PHE A 20 -8.373 7.646 4.427 1.00 2.48 C ATOM 292 CZ PHE A 20 -9.318 8.316 5.176 1.00 2.89 C ATOM 0 H PHE A 20 -11.728 3.774 0.846 1.00 0.78 H new ATOM 0 HA PHE A 20 -11.835 6.646 1.449 1.00 0.93 H new ATOM 0 HB2 PHE A 20 -11.200 4.565 2.971 1.00 1.06 H new ATOM 0 HB3 PHE A 20 -9.657 4.680 2.149 1.00 1.06 H new ATOM 0 HD1 PHE A 20 -12.091 6.765 4.063 1.00 2.13 H new ATOM 0 HD2 PHE A 20 -8.024 6.137 2.960 1.00 1.83 H new ATOM 0 HE1 PHE A 20 -11.396 8.522 5.628 1.00 2.78 H new ATOM 0 HE2 PHE A 20 -7.327 7.893 4.530 1.00 2.48 H new ATOM 0 HZ PHE A 20 -9.012 9.089 5.866 1.00 2.89 H new ATOM 302 N THR A 21 -9.694 5.112 -0.473 1.00 0.73 N ATOM 303 CA THR A 21 -8.667 5.234 -1.495 1.00 0.54 C ATOM 304 C THR A 21 -7.370 5.760 -0.901 1.00 0.43 C ATOM 305 O THR A 21 -7.155 6.967 -0.765 1.00 0.56 O ATOM 306 CB THR A 21 -9.084 6.136 -2.660 1.00 0.65 C ATOM 307 OG1 THR A 21 -10.456 5.901 -3.011 1.00 0.84 O ATOM 308 CG2 THR A 21 -8.200 5.865 -3.867 1.00 0.58 C ATOM 0 H THR A 21 -9.976 4.149 -0.290 1.00 0.73 H new ATOM 0 HA THR A 21 -8.519 4.228 -1.888 1.00 0.54 H new ATOM 0 HB THR A 21 -8.970 7.175 -2.350 1.00 0.65 H new ATOM 0 HG1 THR A 21 -10.755 6.589 -3.641 1.00 0.84 H new ATOM 0 HG21 THR A 21 -8.503 6.510 -4.692 1.00 0.58 H new ATOM 0 HG22 THR A 21 -7.161 6.068 -3.610 1.00 0.58 H new ATOM 0 HG23 THR A 21 -8.302 4.822 -4.166 1.00 0.58 H new ATOM 316 N ASN A 22 -6.526 4.826 -0.535 1.00 0.31 N ATOM 317 CA ASN A 22 -5.190 5.108 -0.063 1.00 0.25 C ATOM 318 C ASN A 22 -4.243 4.283 -0.901 1.00 0.24 C ATOM 319 O ASN A 22 -4.691 3.531 -1.764 1.00 0.28 O ATOM 320 CB ASN A 22 -5.052 4.776 1.422 1.00 0.34 C ATOM 321 CG ASN A 22 -5.230 6.000 2.309 1.00 0.51 C ATOM 322 OD1 ASN A 22 -4.710 6.051 3.420 1.00 1.01 O ATOM 323 ND2 ASN A 22 -5.953 7.000 1.825 1.00 1.12 N ATOM 0 H ASN A 22 -6.751 3.831 -0.557 1.00 0.31 H new ATOM 0 HA ASN A 22 -4.961 6.169 -0.163 1.00 0.25 H new ATOM 0 HB2 ASN A 22 -5.792 4.023 1.694 1.00 0.34 H new ATOM 0 HB3 ASN A 22 -4.070 4.338 1.604 1.00 0.34 H new ATOM 0 HD21 ASN A 22 -6.091 7.845 2.380 1.00 1.12 H new ATOM 0 HD22 ASN A 22 -6.371 6.925 0.898 1.00 1.12 H new ATOM 330 N TYR A 23 -2.962 4.408 -0.673 1.00 0.25 N ATOM 331 CA TYR A 23 -1.998 3.734 -1.505 1.00 0.25 C ATOM 332 C TYR A 23 -1.570 2.398 -0.914 1.00 0.27 C ATOM 333 O TYR A 23 -1.738 2.133 0.278 1.00 0.26 O ATOM 334 CB TYR A 23 -0.759 4.607 -1.731 1.00 0.26 C ATOM 335 CG TYR A 23 -1.023 5.814 -2.593 1.00 0.32 C ATOM 336 CD1 TYR A 23 -1.707 6.909 -2.094 1.00 0.38 C ATOM 337 CD2 TYR A 23 -0.591 5.849 -3.909 1.00 0.41 C ATOM 338 CE1 TYR A 23 -1.960 8.013 -2.886 1.00 0.50 C ATOM 339 CE2 TYR A 23 -0.835 6.946 -4.708 1.00 0.52 C ATOM 340 CZ TYR A 23 -1.519 8.026 -4.195 1.00 0.56 C ATOM 341 OH TYR A 23 -1.773 9.112 -4.999 1.00 0.69 O ATOM 0 H TYR A 23 -2.562 4.968 0.079 1.00 0.25 H new ATOM 0 HA TYR A 23 -2.489 3.547 -2.460 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -0.376 4.937 -0.765 1.00 0.26 H new ATOM 0 HB3 TYR A 23 0.021 4.003 -2.194 1.00 0.26 H new ATOM 0 HD1 TYR A 23 -2.048 6.901 -1.069 1.00 0.38 H new ATOM 0 HD2 TYR A 23 -0.055 5.004 -4.315 1.00 0.41 H new ATOM 0 HE1 TYR A 23 -2.498 8.859 -2.485 1.00 0.50 H new ATOM 0 HE2 TYR A 23 -0.491 6.958 -5.732 1.00 0.52 H new ATOM 0 HH TYR A 23 -1.392 8.957 -5.889 1.00 0.69 H new ATOM 351 N TYR A 24 -1.016 1.579 -1.782 1.00 0.31 N ATOM 352 CA TYR A 24 -0.420 0.309 -1.427 1.00 0.35 C ATOM 353 C TYR A 24 0.768 0.097 -2.358 1.00 0.37 C ATOM 354 O TYR A 24 0.728 0.528 -3.516 1.00 0.38 O ATOM 355 CB TYR A 24 -1.437 -0.825 -1.591 1.00 0.38 C ATOM 356 CG TYR A 24 -1.710 -1.211 -3.029 1.00 0.37 C ATOM 357 CD1 TYR A 24 -2.620 -0.513 -3.811 1.00 0.37 C ATOM 358 CD2 TYR A 24 -1.054 -2.285 -3.601 1.00 0.39 C ATOM 359 CE1 TYR A 24 -2.862 -0.886 -5.120 1.00 0.40 C ATOM 360 CE2 TYR A 24 -1.288 -2.661 -4.890 1.00 0.41 C ATOM 361 CZ TYR A 24 -2.193 -1.964 -5.654 1.00 0.42 C ATOM 362 OH TYR A 24 -2.430 -2.345 -6.953 1.00 0.47 O ATOM 0 H TYR A 24 -0.966 1.783 -2.780 1.00 0.31 H new ATOM 0 HA TYR A 24 -0.100 0.311 -0.385 1.00 0.35 H new ATOM 0 HB2 TYR A 24 -1.076 -1.702 -1.053 1.00 0.38 H new ATOM 0 HB3 TYR A 24 -2.375 -0.527 -1.122 1.00 0.38 H new ATOM 0 HD1 TYR A 24 -3.146 0.332 -3.392 1.00 0.37 H new ATOM 0 HD2 TYR A 24 -0.339 -2.840 -3.012 1.00 0.39 H new ATOM 0 HE1 TYR A 24 -3.571 -0.335 -5.720 1.00 0.40 H new ATOM 0 HE2 TYR A 24 -0.763 -3.506 -5.311 1.00 0.41 H new ATOM 0 HH TYR A 24 -1.875 -3.123 -7.172 1.00 0.47 H new ATOM 372 N TYR A 25 1.824 -0.526 -1.878 1.00 0.39 N ATOM 373 CA TYR A 25 2.983 -0.755 -2.724 1.00 0.39 C ATOM 374 C TYR A 25 2.815 -2.049 -3.507 1.00 0.39 C ATOM 375 O TYR A 25 2.515 -3.103 -2.943 1.00 0.50 O ATOM 376 CB TYR A 25 4.266 -0.785 -1.895 1.00 0.44 C ATOM 377 CG TYR A 25 5.523 -0.994 -2.713 1.00 1.03 C ATOM 378 CD1 TYR A 25 5.987 -2.271 -2.998 1.00 1.31 C ATOM 379 CD2 TYR A 25 6.248 0.090 -3.193 1.00 1.53 C ATOM 380 CE1 TYR A 25 7.137 -2.462 -3.737 1.00 1.98 C ATOM 381 CE2 TYR A 25 7.396 -0.094 -3.933 1.00 2.23 C ATOM 382 CZ TYR A 25 7.818 -1.387 -4.225 1.00 2.45 C ATOM 383 OH TYR A 25 8.983 -1.552 -4.934 1.00 3.15 O ATOM 0 H TYR A 25 1.907 -0.878 -0.924 1.00 0.39 H new ATOM 0 HA TYR A 25 3.062 0.071 -3.431 1.00 0.39 H new ATOM 0 HB2 TYR A 25 4.354 0.153 -1.346 1.00 0.44 H new ATOM 0 HB3 TYR A 25 4.190 -1.582 -1.155 1.00 0.44 H new ATOM 0 HD1 TYR A 25 5.439 -3.129 -2.636 1.00 1.31 H new ATOM 0 HD2 TYR A 25 5.906 1.093 -2.983 1.00 1.53 H new ATOM 0 HE1 TYR A 25 7.497 -3.462 -3.928 1.00 1.98 H new ATOM 0 HE2 TYR A 25 7.962 0.757 -4.283 1.00 2.23 H new ATOM 0 HH TYR A 25 9.329 -0.676 -5.204 1.00 3.15 H new ATOM 393 N ASP A 26 3.005 -1.955 -4.808 1.00 0.36 N ATOM 394 CA ASP A 26 2.826 -3.087 -5.700 1.00 0.38 C ATOM 395 C ASP A 26 4.123 -3.382 -6.448 1.00 0.35 C ATOM 396 O ASP A 26 4.578 -2.575 -7.259 1.00 0.37 O ATOM 397 CB ASP A 26 1.695 -2.780 -6.683 1.00 0.48 C ATOM 398 CG ASP A 26 1.513 -3.850 -7.735 1.00 0.56 C ATOM 399 OD1 ASP A 26 2.310 -3.895 -8.694 1.00 0.59 O ATOM 400 OD2 ASP A 26 0.585 -4.666 -7.591 1.00 0.83 O ATOM 0 H ASP A 26 3.287 -1.095 -5.277 1.00 0.36 H new ATOM 0 HA ASP A 26 2.564 -3.970 -5.118 1.00 0.38 H new ATOM 0 HB2 ASP A 26 0.763 -2.662 -6.129 1.00 0.48 H new ATOM 0 HB3 ASP A 26 1.897 -1.828 -7.174 1.00 0.48 H new ATOM 405 N LYS A 27 4.731 -4.529 -6.165 1.00 0.47 N ATOM 406 CA LYS A 27 5.982 -4.900 -6.810 1.00 0.60 C ATOM 407 C LYS A 27 5.771 -5.575 -8.165 1.00 0.61 C ATOM 408 O LYS A 27 6.623 -6.333 -8.629 1.00 0.76 O ATOM 409 CB LYS A 27 6.818 -5.787 -5.897 1.00 0.82 C ATOM 410 CG LYS A 27 5.998 -6.447 -4.822 1.00 0.81 C ATOM 411 CD LYS A 27 6.862 -6.938 -3.669 1.00 0.99 C ATOM 412 CE LYS A 27 7.540 -5.779 -2.958 1.00 1.01 C ATOM 413 NZ LYS A 27 9.023 -5.797 -3.133 1.00 1.10 N ATOM 0 H LYS A 27 4.379 -5.214 -5.496 1.00 0.47 H new ATOM 0 HA LYS A 27 6.523 -3.973 -6.998 1.00 0.60 H new ATOM 0 HB2 LYS A 27 7.312 -6.554 -6.494 1.00 0.82 H new ATOM 0 HB3 LYS A 27 7.603 -5.189 -5.434 1.00 0.82 H new ATOM 0 HG2 LYS A 27 5.258 -5.741 -4.446 1.00 0.81 H new ATOM 0 HG3 LYS A 27 5.450 -7.287 -5.248 1.00 0.81 H new ATOM 0 HD2 LYS A 27 6.247 -7.493 -2.961 1.00 0.99 H new ATOM 0 HD3 LYS A 27 7.617 -7.629 -4.045 1.00 0.99 H new ATOM 0 HE2 LYS A 27 7.143 -4.839 -3.340 1.00 1.01 H new ATOM 0 HE3 LYS A 27 7.301 -5.818 -1.895 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 9.442 -4.988 -2.631 1.00 1.10 H new ATOM 0 HZ2 LYS A 27 9.408 -6.682 -2.745 1.00 1.10 H new ATOM 0 HZ3 LYS A 27 9.254 -5.733 -4.145 1.00 1.10 H new ATOM 427 N ALA A 28 4.636 -5.309 -8.792 1.00 0.58 N ATOM 428 CA ALA A 28 4.435 -5.686 -10.179 1.00 0.72 C ATOM 429 C ALA A 28 4.669 -4.458 -11.042 1.00 0.87 C ATOM 430 O ALA A 28 5.012 -4.554 -12.219 1.00 1.06 O ATOM 431 CB ALA A 28 3.041 -6.253 -10.400 1.00 0.79 C ATOM 0 H ALA A 28 3.842 -4.834 -8.362 1.00 0.58 H new ATOM 0 HA ALA A 28 5.140 -6.471 -10.453 1.00 0.72 H new ATOM 0 HB1 ALA A 28 2.921 -6.526 -11.448 1.00 0.79 H new ATOM 0 HB2 ALA A 28 2.905 -7.137 -9.777 1.00 0.79 H new ATOM 0 HB3 ALA A 28 2.297 -5.503 -10.133 1.00 0.79 H new ATOM 437 N THR A 29 4.492 -3.297 -10.425 1.00 0.85 N ATOM 438 CA THR A 29 4.815 -2.030 -11.053 1.00 1.03 C ATOM 439 C THR A 29 6.018 -1.406 -10.347 1.00 0.92 C ATOM 440 O THR A 29 6.485 -0.324 -10.713 1.00 1.06 O ATOM 441 CB THR A 29 3.613 -1.055 -11.022 1.00 1.12 C ATOM 442 OG1 THR A 29 3.953 0.181 -11.666 1.00 1.33 O ATOM 443 CG2 THR A 29 3.169 -0.778 -9.592 1.00 0.89 C ATOM 0 H THR A 29 4.122 -3.211 -9.479 1.00 0.85 H new ATOM 0 HA THR A 29 5.057 -2.218 -12.099 1.00 1.03 H new ATOM 0 HB THR A 29 2.790 -1.527 -11.558 1.00 1.12 H new ATOM 0 HG1 THR A 29 4.901 0.378 -11.517 1.00 1.33 H new ATOM 0 HG21 THR A 29 2.323 -0.090 -9.600 1.00 0.89 H new ATOM 0 HG22 THR A 29 2.872 -1.712 -9.116 1.00 0.89 H new ATOM 0 HG23 THR A 29 3.993 -0.333 -9.035 1.00 0.89 H new ATOM 451 N SER A 30 6.504 -2.115 -9.324 1.00 0.76 N ATOM 452 CA SER A 30 7.677 -1.706 -8.553 1.00 0.84 C ATOM 453 C SER A 30 7.494 -0.329 -7.912 1.00 0.70 C ATOM 454 O SER A 30 8.457 0.422 -7.750 1.00 0.89 O ATOM 455 CB SER A 30 8.909 -1.723 -9.455 1.00 1.21 C ATOM 456 OG SER A 30 9.147 -3.027 -9.968 1.00 1.99 O ATOM 0 H SER A 30 6.091 -2.993 -9.008 1.00 0.76 H new ATOM 0 HA SER A 30 7.811 -2.417 -7.738 1.00 0.84 H new ATOM 0 HB2 SER A 30 8.770 -1.024 -10.280 1.00 1.21 H new ATOM 0 HB3 SER A 30 9.780 -1.385 -8.894 1.00 1.21 H new ATOM 0 HG SER A 30 9.940 -3.012 -10.544 1.00 1.99 H new ATOM 462 N SER A 31 6.258 -0.007 -7.537 1.00 0.45 N ATOM 463 CA SER A 31 5.952 1.284 -6.942 1.00 0.40 C ATOM 464 C SER A 31 4.572 1.276 -6.284 1.00 0.33 C ATOM 465 O SER A 31 3.884 0.254 -6.271 1.00 0.31 O ATOM 466 CB SER A 31 6.046 2.379 -8.003 1.00 0.47 C ATOM 467 OG SER A 31 5.527 1.933 -9.247 1.00 1.05 O ATOM 0 H SER A 31 5.454 -0.626 -7.636 1.00 0.45 H new ATOM 0 HA SER A 31 6.684 1.489 -6.161 1.00 0.40 H new ATOM 0 HB2 SER A 31 5.496 3.259 -7.671 1.00 0.47 H new ATOM 0 HB3 SER A 31 7.086 2.681 -8.127 1.00 0.47 H new ATOM 0 HG SER A 31 6.111 1.237 -9.614 1.00 1.05 H new ATOM 473 N CYS A 32 4.189 2.416 -5.734 1.00 0.37 N ATOM 474 CA CYS A 32 2.958 2.537 -4.964 1.00 0.35 C ATOM 475 C CYS A 32 1.776 2.971 -5.839 1.00 0.32 C ATOM 476 O CYS A 32 1.878 3.930 -6.608 1.00 0.36 O ATOM 477 CB CYS A 32 3.188 3.555 -3.851 1.00 0.48 C ATOM 478 SG CYS A 32 4.635 3.151 -2.819 1.00 1.22 S ATOM 0 H CYS A 32 4.720 3.284 -5.807 1.00 0.37 H new ATOM 0 HA CYS A 32 2.705 1.562 -4.548 1.00 0.35 H new ATOM 0 HB2 CYS A 32 3.324 4.543 -4.290 1.00 0.48 H new ATOM 0 HB3 CYS A 32 2.300 3.606 -3.221 1.00 0.48 H new ATOM 483 N LYS A 33 0.663 2.258 -5.720 1.00 0.33 N ATOM 484 CA LYS A 33 -0.583 2.637 -6.377 1.00 0.38 C ATOM 485 C LYS A 33 -1.674 2.702 -5.316 1.00 0.30 C ATOM 486 O LYS A 33 -1.369 2.660 -4.138 1.00 0.37 O ATOM 487 CB LYS A 33 -0.937 1.646 -7.498 1.00 0.56 C ATOM 488 CG LYS A 33 -2.131 2.039 -8.378 1.00 0.77 C ATOM 489 CD LYS A 33 -1.929 3.357 -9.135 1.00 0.76 C ATOM 490 CE LYS A 33 -2.117 4.572 -8.243 1.00 1.31 C ATOM 491 NZ LYS A 33 -2.245 5.833 -9.020 1.00 2.22 N ATOM 0 H LYS A 33 0.598 1.403 -5.167 1.00 0.33 H new ATOM 0 HA LYS A 33 -0.478 3.613 -6.850 1.00 0.38 H new ATOM 0 HB2 LYS A 33 -0.063 1.521 -8.137 1.00 0.56 H new ATOM 0 HB3 LYS A 33 -1.144 0.675 -7.048 1.00 0.56 H new ATOM 0 HG2 LYS A 33 -2.319 1.242 -9.097 1.00 0.77 H new ATOM 0 HG3 LYS A 33 -3.020 2.121 -7.753 1.00 0.77 H new ATOM 0 HD2 LYS A 33 -0.927 3.376 -9.564 1.00 0.76 H new ATOM 0 HD3 LYS A 33 -2.633 3.407 -9.966 1.00 0.76 H new ATOM 0 HE2 LYS A 33 -3.008 4.435 -7.630 1.00 1.31 H new ATOM 0 HE3 LYS A 33 -1.270 4.653 -7.561 1.00 1.31 H new ATOM 0 HZ1 LYS A 33 -2.371 6.632 -8.367 1.00 2.22 H new ATOM 0 HZ2 LYS A 33 -1.385 5.981 -9.586 1.00 2.22 H new ATOM 0 HZ3 LYS A 33 -3.068 5.769 -9.652 1.00 2.22 H new ATOM 505 N THR A 34 -2.931 2.796 -5.713 1.00 0.43 N ATOM 506 CA THR A 34 -4.000 3.026 -4.750 1.00 0.36 C ATOM 507 C THR A 34 -5.047 1.922 -4.726 1.00 0.38 C ATOM 508 O THR A 34 -5.165 1.128 -5.660 1.00 0.44 O ATOM 509 CB THR A 34 -4.715 4.354 -5.002 1.00 0.36 C ATOM 510 OG1 THR A 34 -4.858 4.588 -6.411 1.00 0.42 O ATOM 511 CG2 THR A 34 -3.978 5.502 -4.352 1.00 0.36 C ATOM 0 H THR A 34 -3.237 2.718 -6.683 1.00 0.43 H new ATOM 0 HA THR A 34 -3.496 3.044 -3.783 1.00 0.36 H new ATOM 0 HB THR A 34 -5.707 4.291 -4.554 1.00 0.36 H new ATOM 0 HG1 THR A 34 -4.543 5.491 -6.626 1.00 0.42 H new ATOM 0 HG21 THR A 34 -4.510 6.433 -4.548 1.00 0.36 H new ATOM 0 HG22 THR A 34 -3.922 5.336 -3.276 1.00 0.36 H new ATOM 0 HG23 THR A 34 -2.970 5.566 -4.762 1.00 0.36 H new ATOM 519 N PHE A 35 -5.831 1.929 -3.655 1.00 0.37 N ATOM 520 CA PHE A 35 -6.880 0.950 -3.427 1.00 0.41 C ATOM 521 C PHE A 35 -7.861 1.534 -2.431 1.00 0.36 C ATOM 522 O PHE A 35 -7.537 2.454 -1.679 1.00 0.32 O ATOM 523 CB PHE A 35 -6.283 -0.379 -2.926 1.00 0.47 C ATOM 524 CG PHE A 35 -5.953 -0.438 -1.456 1.00 0.45 C ATOM 525 CD1 PHE A 35 -5.306 0.607 -0.807 1.00 0.36 C ATOM 526 CD2 PHE A 35 -6.294 -1.562 -0.723 1.00 0.60 C ATOM 527 CE1 PHE A 35 -5.015 0.521 0.542 1.00 0.41 C ATOM 528 CE2 PHE A 35 -6.003 -1.651 0.622 1.00 0.67 C ATOM 529 CZ PHE A 35 -5.364 -0.608 1.255 1.00 0.57 C ATOM 0 H PHE A 35 -5.753 2.624 -2.913 1.00 0.37 H new ATOM 0 HA PHE A 35 -7.401 0.728 -4.358 1.00 0.41 H new ATOM 0 HB2 PHE A 35 -6.986 -1.180 -3.153 1.00 0.47 H new ATOM 0 HB3 PHE A 35 -5.374 -0.583 -3.492 1.00 0.47 H new ATOM 0 HD1 PHE A 35 -5.029 1.492 -1.360 1.00 0.36 H new ATOM 0 HD2 PHE A 35 -6.796 -2.383 -1.213 1.00 0.60 H new ATOM 0 HE1 PHE A 35 -4.514 1.339 1.039 1.00 0.41 H new ATOM 0 HE2 PHE A 35 -6.275 -2.536 1.178 1.00 0.67 H new ATOM 0 HZ PHE A 35 -5.136 -0.674 2.309 1.00 0.57 H new ATOM 539 N ARG A 36 -9.065 1.008 -2.457 1.00 0.43 N ATOM 540 CA ARG A 36 -10.169 1.560 -1.711 1.00 0.41 C ATOM 541 C ARG A 36 -9.966 1.423 -0.215 1.00 0.38 C ATOM 542 O ARG A 36 -10.551 2.174 0.566 1.00 0.40 O ATOM 543 CB ARG A 36 -11.422 0.832 -2.130 1.00 0.50 C ATOM 544 CG ARG A 36 -11.811 1.074 -3.576 1.00 0.60 C ATOM 545 CD ARG A 36 -11.943 2.553 -3.879 1.00 0.67 C ATOM 546 NE ARG A 36 -12.484 2.784 -5.212 1.00 0.83 N ATOM 547 CZ ARG A 36 -12.637 3.986 -5.759 1.00 1.12 C ATOM 548 NH1 ARG A 36 -12.217 5.073 -5.121 1.00 1.37 N ATOM 549 NH2 ARG A 36 -13.185 4.099 -6.959 1.00 1.28 N ATOM 0 H ARG A 36 -9.305 0.179 -3.001 1.00 0.43 H new ATOM 0 HA ARG A 36 -10.246 2.626 -1.925 1.00 0.41 H new ATOM 0 HB2 ARG A 36 -11.280 -0.237 -1.975 1.00 0.50 H new ATOM 0 HB3 ARG A 36 -12.244 1.141 -1.485 1.00 0.50 H new ATOM 0 HG2 ARG A 36 -11.062 0.633 -4.233 1.00 0.60 H new ATOM 0 HG3 ARG A 36 -12.756 0.573 -3.788 1.00 0.60 H new ATOM 0 HD2 ARG A 36 -12.591 3.020 -3.137 1.00 0.67 H new ATOM 0 HD3 ARG A 36 -10.967 3.030 -3.795 1.00 0.67 H new ATOM 0 HE ARG A 36 -12.763 1.971 -5.761 1.00 0.83 H new ATOM 0 HH11 ARG A 36 -11.774 4.988 -4.206 1.00 1.37 H new ATOM 0 HH12 ARG A 36 -12.337 5.992 -5.546 1.00 1.37 H new ATOM 0 HH21 ARG A 36 -13.489 3.265 -7.462 1.00 1.28 H new ATOM 0 HH22 ARG A 36 -13.304 5.020 -7.381 1.00 1.28 H new ATOM 563 N TYR A 37 -9.152 0.438 0.154 1.00 0.41 N ATOM 564 CA TYR A 37 -8.834 0.119 1.547 1.00 0.50 C ATOM 565 C TYR A 37 -10.031 -0.536 2.254 1.00 0.70 C ATOM 566 O TYR A 37 -9.898 -1.058 3.359 1.00 0.88 O ATOM 567 CB TYR A 37 -8.369 1.363 2.323 1.00 0.49 C ATOM 568 CG TYR A 37 -8.004 1.078 3.767 1.00 0.66 C ATOM 569 CD1 TYR A 37 -6.925 0.263 4.090 1.00 0.62 C ATOM 570 CD2 TYR A 37 -8.734 1.642 4.808 1.00 1.01 C ATOM 571 CE1 TYR A 37 -6.588 0.017 5.407 1.00 0.81 C ATOM 572 CE2 TYR A 37 -8.403 1.401 6.126 1.00 1.21 C ATOM 573 CZ TYR A 37 -7.336 0.522 6.409 1.00 1.10 C ATOM 574 OH TYR A 37 -7.004 0.342 7.734 1.00 1.31 O ATOM 0 H TYR A 37 -8.686 -0.173 -0.517 1.00 0.41 H new ATOM 0 HA TYR A 37 -8.010 -0.594 1.531 1.00 0.50 H new ATOM 0 HB2 TYR A 37 -7.505 1.794 1.817 1.00 0.49 H new ATOM 0 HB3 TYR A 37 -9.160 2.113 2.298 1.00 0.49 H new ATOM 0 HD1 TYR A 37 -6.341 -0.185 3.299 1.00 0.62 H new ATOM 0 HD2 TYR A 37 -9.575 2.280 4.581 1.00 1.01 H new ATOM 0 HE1 TYR A 37 -5.720 -0.584 5.636 1.00 0.81 H new ATOM 0 HE2 TYR A 37 -8.951 1.877 6.926 1.00 1.21 H new ATOM 0 HH TYR A 37 -7.670 0.785 8.301 1.00 1.31 H new ATOM 661 N ASN A 45 -0.771 -2.970 5.077 1.00 0.77 N ATOM 662 CA ASN A 45 -0.554 -1.652 5.652 1.00 0.80 C ATOM 663 C ASN A 45 -1.109 -0.580 4.730 1.00 0.86 C ATOM 664 O ASN A 45 -0.857 -0.591 3.527 1.00 1.81 O ATOM 665 CB ASN A 45 0.937 -1.399 5.909 1.00 1.26 C ATOM 666 CG ASN A 45 1.466 -2.127 7.134 1.00 1.73 C ATOM 667 OD1 ASN A 45 1.003 -3.213 7.485 1.00 2.35 O ATOM 668 ND2 ASN A 45 2.443 -1.527 7.794 1.00 2.14 N ATOM 0 HA ASN A 45 -1.077 -1.611 6.607 1.00 0.80 H new ATOM 0 HB2 ASN A 45 1.508 -1.711 5.034 1.00 1.26 H new ATOM 0 HB3 ASN A 45 1.101 -0.328 6.032 1.00 1.26 H new ATOM 0 HD21 ASN A 45 2.840 -1.964 8.626 1.00 2.14 H new ATOM 0 HD22 ASN A 45 2.799 -0.627 7.471 1.00 2.14 H new ATOM 675 N ARG A 46 -1.872 0.338 5.300 1.00 0.61 N ATOM 676 CA ARG A 46 -2.461 1.421 4.533 1.00 0.45 C ATOM 677 C ARG A 46 -1.474 2.573 4.392 1.00 0.38 C ATOM 678 O ARG A 46 -0.891 3.035 5.374 1.00 0.47 O ATOM 679 CB ARG A 46 -3.761 1.904 5.186 1.00 0.45 C ATOM 680 CG ARG A 46 -4.280 3.214 4.622 1.00 0.45 C ATOM 681 CD ARG A 46 -5.610 3.614 5.247 1.00 0.67 C ATOM 682 NE ARG A 46 -5.540 3.734 6.705 1.00 1.26 N ATOM 683 CZ ARG A 46 -6.498 4.291 7.451 1.00 1.65 C ATOM 684 NH1 ARG A 46 -7.586 4.785 6.872 1.00 1.74 N ATOM 685 NH2 ARG A 46 -6.367 4.356 8.769 1.00 2.59 N ATOM 0 H ARG A 46 -2.098 0.354 6.295 1.00 0.61 H new ATOM 0 HA ARG A 46 -2.698 1.045 3.538 1.00 0.45 H new ATOM 0 HB2 ARG A 46 -4.526 1.137 5.062 1.00 0.45 H new ATOM 0 HB3 ARG A 46 -3.597 2.020 6.257 1.00 0.45 H new ATOM 0 HG2 ARG A 46 -3.546 4.001 4.796 1.00 0.45 H new ATOM 0 HG3 ARG A 46 -4.399 3.123 3.542 1.00 0.45 H new ATOM 0 HD2 ARG A 46 -5.933 4.565 4.824 1.00 0.67 H new ATOM 0 HD3 ARG A 46 -6.367 2.875 4.984 1.00 0.67 H new ATOM 0 HE ARG A 46 -4.712 3.371 7.178 1.00 1.26 H new ATOM 0 HH11 ARG A 46 -7.690 4.739 5.858 1.00 1.74 H new ATOM 0 HH12 ARG A 46 -8.318 5.210 7.441 1.00 1.74 H new ATOM 0 HH21 ARG A 46 -5.532 3.980 9.218 1.00 2.59 H new ATOM 0 HH22 ARG A 46 -7.101 4.782 9.334 1.00 2.59 H new ATOM 699 N PHE A 47 -1.287 3.022 3.163 1.00 0.30 N ATOM 700 CA PHE A 47 -0.385 4.124 2.875 1.00 0.26 C ATOM 701 C PHE A 47 -1.185 5.332 2.417 1.00 0.26 C ATOM 702 O PHE A 47 -1.842 5.292 1.395 1.00 0.40 O ATOM 703 CB PHE A 47 0.616 3.705 1.799 1.00 0.28 C ATOM 704 CG PHE A 47 1.597 2.680 2.281 1.00 0.39 C ATOM 705 CD1 PHE A 47 2.525 3.006 3.253 1.00 0.45 C ATOM 706 CD2 PHE A 47 1.589 1.394 1.768 1.00 0.52 C ATOM 707 CE1 PHE A 47 3.429 2.070 3.707 1.00 0.59 C ATOM 708 CE2 PHE A 47 2.493 0.451 2.217 1.00 0.65 C ATOM 709 CZ PHE A 47 3.414 0.789 3.190 1.00 0.68 C ATOM 0 H PHE A 47 -1.753 2.636 2.342 1.00 0.30 H new ATOM 0 HA PHE A 47 0.165 4.390 3.778 1.00 0.26 H new ATOM 0 HB2 PHE A 47 0.074 3.306 0.941 1.00 0.28 H new ATOM 0 HB3 PHE A 47 1.158 4.585 1.452 1.00 0.28 H new ATOM 0 HD1 PHE A 47 2.542 4.006 3.661 1.00 0.45 H new ATOM 0 HD2 PHE A 47 0.869 1.126 1.009 1.00 0.52 H new ATOM 0 HE1 PHE A 47 4.149 2.338 4.466 1.00 0.59 H new ATOM 0 HE2 PHE A 47 2.480 -0.549 1.808 1.00 0.65 H new ATOM 0 HZ PHE A 47 4.120 0.054 3.545 1.00 0.68 H new ATOM 719 N LYS A 48 -1.138 6.402 3.183 1.00 0.30 N ATOM 720 CA LYS A 48 -1.971 7.572 2.908 1.00 0.34 C ATOM 721 C LYS A 48 -1.521 8.267 1.633 1.00 0.35 C ATOM 722 O LYS A 48 -2.336 8.751 0.848 1.00 0.41 O ATOM 723 CB LYS A 48 -1.923 8.560 4.082 1.00 0.47 C ATOM 724 CG LYS A 48 -2.697 8.124 5.326 1.00 0.85 C ATOM 725 CD LYS A 48 -2.256 6.756 5.817 1.00 0.84 C ATOM 726 CE LYS A 48 -2.488 6.580 7.307 1.00 1.33 C ATOM 727 NZ LYS A 48 -1.677 7.533 8.116 1.00 2.50 N ATOM 0 H LYS A 48 -0.536 6.493 4.001 1.00 0.30 H new ATOM 0 HA LYS A 48 -2.997 7.228 2.777 1.00 0.34 H new ATOM 0 HB2 LYS A 48 -0.881 8.721 4.359 1.00 0.47 H new ATOM 0 HB3 LYS A 48 -2.316 9.520 3.746 1.00 0.47 H new ATOM 0 HG2 LYS A 48 -2.553 8.858 6.119 1.00 0.85 H new ATOM 0 HG3 LYS A 48 -3.763 8.103 5.101 1.00 0.85 H new ATOM 0 HD2 LYS A 48 -2.799 5.984 5.273 1.00 0.84 H new ATOM 0 HD3 LYS A 48 -1.198 6.616 5.597 1.00 0.84 H new ATOM 0 HE2 LYS A 48 -3.545 6.725 7.529 1.00 1.33 H new ATOM 0 HE3 LYS A 48 -2.239 5.558 7.594 1.00 1.33 H new ATOM 0 HZ1 LYS A 48 -1.507 7.130 9.060 1.00 2.50 H new ATOM 0 HZ2 LYS A 48 -0.766 7.702 7.643 1.00 2.50 H new ATOM 0 HZ3 LYS A 48 -2.190 8.432 8.211 1.00 2.50 H new ATOM 741 N THR A 49 -0.220 8.314 1.444 1.00 0.36 N ATOM 742 CA THR A 49 0.364 8.898 0.259 1.00 0.42 C ATOM 743 C THR A 49 1.367 7.928 -0.346 1.00 0.37 C ATOM 744 O THR A 49 1.835 7.006 0.328 1.00 0.36 O ATOM 745 CB THR A 49 1.064 10.227 0.589 1.00 0.53 C ATOM 746 OG1 THR A 49 1.992 10.034 1.664 1.00 0.52 O ATOM 747 CG2 THR A 49 0.056 11.303 0.968 1.00 0.67 C ATOM 0 H THR A 49 0.462 7.948 2.109 1.00 0.36 H new ATOM 0 HA THR A 49 -0.434 9.098 -0.456 1.00 0.42 H new ATOM 0 HB THR A 49 1.597 10.559 -0.302 1.00 0.53 H new ATOM 0 HG1 THR A 49 2.317 10.904 1.975 1.00 0.52 H new ATOM 0 HG21 THR A 49 0.582 12.230 1.196 1.00 0.67 H new ATOM 0 HG22 THR A 49 -0.629 11.469 0.136 1.00 0.67 H new ATOM 0 HG23 THR A 49 -0.508 10.981 1.844 1.00 0.67 H new ATOM 755 N LEU A 50 1.695 8.122 -1.614 1.00 0.36 N ATOM 756 CA LEU A 50 2.676 7.275 -2.260 1.00 0.32 C ATOM 757 C LEU A 50 4.058 7.725 -1.845 1.00 0.27 C ATOM 758 O LEU A 50 4.976 6.935 -1.802 1.00 0.24 O ATOM 759 CB LEU A 50 2.440 7.243 -3.796 1.00 0.37 C ATOM 760 CG LEU A 50 3.581 7.615 -4.780 1.00 0.47 C ATOM 761 CD1 LEU A 50 4.053 9.052 -4.600 1.00 0.55 C ATOM 762 CD2 LEU A 50 4.744 6.626 -4.713 1.00 0.49 C ATOM 0 H LEU A 50 1.299 8.851 -2.208 1.00 0.36 H new ATOM 0 HA LEU A 50 2.574 6.239 -1.938 1.00 0.32 H new ATOM 0 HB2 LEU A 50 2.114 6.234 -4.050 1.00 0.37 H new ATOM 0 HB3 LEU A 50 1.604 7.911 -4.006 1.00 0.37 H new ATOM 0 HG LEU A 50 3.158 7.544 -5.782 1.00 0.47 H new ATOM 0 HD11 LEU A 50 4.852 9.264 -5.311 1.00 0.55 H new ATOM 0 HD12 LEU A 50 3.220 9.733 -4.776 1.00 0.55 H new ATOM 0 HD13 LEU A 50 4.425 9.188 -3.585 1.00 0.55 H new ATOM 0 HD21 LEU A 50 5.518 6.927 -5.419 1.00 0.49 H new ATOM 0 HD22 LEU A 50 5.156 6.617 -3.704 1.00 0.49 H new ATOM 0 HD23 LEU A 50 4.388 5.628 -4.969 1.00 0.49 H new ATOM 774 N GLU A 51 4.178 8.993 -1.486 1.00 0.29 N ATOM 775 CA GLU A 51 5.449 9.526 -0.999 1.00 0.27 C ATOM 776 C GLU A 51 5.824 8.881 0.331 1.00 0.24 C ATOM 777 O GLU A 51 6.994 8.638 0.601 1.00 0.25 O ATOM 778 CB GLU A 51 5.402 11.048 -0.857 1.00 0.33 C ATOM 779 CG GLU A 51 4.296 11.547 0.048 1.00 0.44 C ATOM 780 CD GLU A 51 4.459 13.007 0.396 1.00 0.61 C ATOM 781 OE1 GLU A 51 4.284 13.856 -0.496 1.00 0.87 O ATOM 782 OE2 GLU A 51 4.764 13.314 1.568 1.00 0.76 O ATOM 0 H GLU A 51 3.418 9.672 -1.521 1.00 0.29 H new ATOM 0 HA GLU A 51 6.213 9.283 -1.737 1.00 0.27 H new ATOM 0 HB2 GLU A 51 6.360 11.396 -0.470 1.00 0.33 H new ATOM 0 HB3 GLU A 51 5.277 11.491 -1.845 1.00 0.33 H new ATOM 0 HG2 GLU A 51 3.333 11.397 -0.441 1.00 0.44 H new ATOM 0 HG3 GLU A 51 4.284 10.956 0.964 1.00 0.44 H new ATOM 789 N ASP A 52 4.819 8.601 1.144 1.00 0.27 N ATOM 790 CA ASP A 52 5.009 7.880 2.403 1.00 0.29 C ATOM 791 C ASP A 52 5.369 6.437 2.108 1.00 0.27 C ATOM 792 O ASP A 52 6.372 5.900 2.593 1.00 0.29 O ATOM 793 CB ASP A 52 3.715 7.925 3.219 1.00 0.34 C ATOM 794 CG ASP A 52 3.827 7.218 4.553 1.00 0.44 C ATOM 795 OD1 ASP A 52 4.485 7.762 5.464 1.00 0.51 O ATOM 796 OD2 ASP A 52 3.226 6.134 4.711 1.00 0.63 O ATOM 0 H ASP A 52 3.851 8.863 0.956 1.00 0.27 H new ATOM 0 HA ASP A 52 5.813 8.348 2.971 1.00 0.29 H new ATOM 0 HB2 ASP A 52 3.436 8.965 3.388 1.00 0.34 H new ATOM 0 HB3 ASP A 52 2.912 7.470 2.640 1.00 0.34 H new ATOM 801 N CYS A 53 4.533 5.833 1.286 1.00 0.25 N ATOM 802 CA CYS A 53 4.724 4.468 0.822 1.00 0.25 C ATOM 803 C CYS A 53 6.102 4.279 0.180 1.00 0.25 C ATOM 804 O CYS A 53 6.824 3.328 0.495 1.00 0.31 O ATOM 805 CB CYS A 53 3.619 4.132 -0.179 1.00 0.24 C ATOM 806 SG CYS A 53 3.840 2.560 -1.054 1.00 0.29 S ATOM 0 H CYS A 53 3.693 6.278 0.916 1.00 0.25 H new ATOM 0 HA CYS A 53 4.673 3.794 1.677 1.00 0.25 H new ATOM 0 HB2 CYS A 53 2.665 4.107 0.348 1.00 0.24 H new ATOM 0 HB3 CYS A 53 3.557 4.935 -0.913 1.00 0.24 H new ATOM 811 N GLU A 54 6.470 5.194 -0.709 1.00 0.22 N ATOM 812 CA GLU A 54 7.735 5.102 -1.416 1.00 0.26 C ATOM 813 C GLU A 54 8.874 5.465 -0.503 1.00 0.28 C ATOM 814 O GLU A 54 10.006 5.046 -0.724 1.00 0.32 O ATOM 815 CB GLU A 54 7.785 6.025 -2.634 1.00 0.27 C ATOM 816 CG GLU A 54 7.957 7.496 -2.290 1.00 0.25 C ATOM 817 CD GLU A 54 8.337 8.335 -3.487 1.00 0.32 C ATOM 818 OE1 GLU A 54 7.450 8.609 -4.322 1.00 0.44 O ATOM 819 OE2 GLU A 54 9.514 8.733 -3.600 1.00 0.52 O ATOM 0 H GLU A 54 5.907 6.008 -0.955 1.00 0.22 H new ATOM 0 HA GLU A 54 7.827 4.070 -1.754 1.00 0.26 H new ATOM 0 HB2 GLU A 54 8.608 5.715 -3.278 1.00 0.27 H new ATOM 0 HB3 GLU A 54 6.867 5.902 -3.208 1.00 0.27 H new ATOM 0 HG2 GLU A 54 7.028 7.876 -1.865 1.00 0.25 H new ATOM 0 HG3 GLU A 54 8.724 7.598 -1.522 1.00 0.25 H new ATOM 826 N ALA A 55 8.584 6.272 0.501 1.00 0.29 N ATOM 827 CA ALA A 55 9.608 6.677 1.422 1.00 0.33 C ATOM 828 C ALA A 55 10.253 5.439 2.004 1.00 0.36 C ATOM 829 O ALA A 55 11.407 5.139 1.709 1.00 0.42 O ATOM 830 CB ALA A 55 9.051 7.581 2.517 1.00 0.35 C ATOM 0 H ALA A 55 7.657 6.652 0.691 1.00 0.29 H new ATOM 0 HA ALA A 55 10.359 7.262 0.891 1.00 0.33 H new ATOM 0 HB1 ALA A 55 9.854 7.868 3.196 1.00 0.35 H new ATOM 0 HB2 ALA A 55 8.620 8.475 2.066 1.00 0.35 H new ATOM 0 HB3 ALA A 55 8.280 7.047 3.073 1.00 0.35 H new ATOM 836 N THR A 56 9.468 4.677 2.743 1.00 0.34 N ATOM 837 CA THR A 56 9.969 3.479 3.397 1.00 0.37 C ATOM 838 C THR A 56 10.428 2.423 2.385 1.00 0.34 C ATOM 839 O THR A 56 11.579 1.980 2.413 1.00 0.41 O ATOM 840 CB THR A 56 8.917 2.874 4.366 1.00 0.38 C ATOM 841 OG1 THR A 56 9.343 1.587 4.829 1.00 0.41 O ATOM 842 CG2 THR A 56 7.543 2.753 3.714 1.00 0.36 C ATOM 0 H THR A 56 8.479 4.866 2.906 1.00 0.34 H new ATOM 0 HA THR A 56 10.837 3.785 3.981 1.00 0.37 H new ATOM 0 HB THR A 56 8.831 3.557 5.211 1.00 0.38 H new ATOM 0 HG1 THR A 56 8.670 1.220 5.440 1.00 0.41 H new ATOM 0 HG21 THR A 56 6.838 2.325 4.427 1.00 0.36 H new ATOM 0 HG22 THR A 56 7.197 3.741 3.409 1.00 0.36 H new ATOM 0 HG23 THR A 56 7.611 2.106 2.839 1.00 0.36 H new ATOM 850 N CYS A 57 9.559 2.067 1.458 1.00 0.30 N ATOM 851 CA CYS A 57 9.795 0.894 0.632 1.00 0.33 C ATOM 852 C CYS A 57 10.720 1.197 -0.545 1.00 0.43 C ATOM 853 O CYS A 57 11.611 0.408 -0.860 1.00 0.61 O ATOM 854 CB CYS A 57 8.476 0.314 0.132 1.00 0.34 C ATOM 855 SG CYS A 57 8.625 -1.383 -0.512 1.00 0.56 S ATOM 0 H CYS A 57 8.692 2.566 1.258 1.00 0.30 H new ATOM 0 HA CYS A 57 10.294 0.155 1.259 1.00 0.33 H new ATOM 0 HB2 CYS A 57 7.753 0.322 0.947 1.00 0.34 H new ATOM 0 HB3 CYS A 57 8.079 0.958 -0.653 1.00 0.34 H new ATOM 860 N VAL A 58 10.531 2.347 -1.183 1.00 0.37 N ATOM 861 CA VAL A 58 11.308 2.682 -2.369 1.00 0.46 C ATOM 862 C VAL A 58 12.756 3.028 -2.020 1.00 0.54 C ATOM 863 O VAL A 58 13.660 2.738 -2.803 1.00 0.62 O ATOM 864 CB VAL A 58 10.648 3.813 -3.204 1.00 0.46 C ATOM 865 CG1 VAL A 58 11.651 4.482 -4.134 1.00 0.58 C ATOM 866 CG2 VAL A 58 9.490 3.251 -4.015 1.00 0.47 C ATOM 0 H VAL A 58 9.854 3.056 -0.902 1.00 0.37 H new ATOM 0 HA VAL A 58 11.322 1.788 -2.992 1.00 0.46 H new ATOM 0 HB VAL A 58 10.278 4.567 -2.509 1.00 0.46 H new ATOM 0 HG11 VAL A 58 11.153 5.268 -4.702 1.00 0.58 H new ATOM 0 HG12 VAL A 58 12.459 4.916 -3.546 1.00 0.58 H new ATOM 0 HG13 VAL A 58 12.060 3.741 -4.821 1.00 0.58 H new ATOM 0 HG21 VAL A 58 9.032 4.050 -4.598 1.00 0.47 H new ATOM 0 HG22 VAL A 58 9.859 2.477 -4.688 1.00 0.47 H new ATOM 0 HG23 VAL A 58 8.748 2.823 -3.341 1.00 0.47 H new ATOM 876 N THR A 59 13.005 3.620 -0.846 1.00 0.56 N ATOM 877 CA THR A 59 14.389 3.860 -0.451 1.00 0.70 C ATOM 878 C THR A 59 15.069 2.546 -0.104 1.00 0.78 C ATOM 879 O THR A 59 16.224 2.301 -0.462 1.00 0.95 O ATOM 880 CB THR A 59 14.522 4.812 0.738 1.00 0.91 C ATOM 881 OG1 THR A 59 13.773 4.331 1.857 1.00 1.11 O ATOM 882 CG2 THR A 59 14.075 6.210 0.347 1.00 0.99 C ATOM 0 H THR A 59 12.297 3.929 -0.180 1.00 0.56 H new ATOM 0 HA THR A 59 14.871 4.333 -1.307 1.00 0.70 H new ATOM 0 HB THR A 59 15.571 4.857 1.031 1.00 0.91 H new ATOM 0 HG1 THR A 59 12.957 4.864 1.958 1.00 1.11 H new ATOM 0 HG21 THR A 59 14.175 6.877 1.203 1.00 0.99 H new ATOM 0 HG22 THR A 59 14.696 6.575 -0.472 1.00 0.99 H new ATOM 0 HG23 THR A 59 13.033 6.183 0.028 1.00 0.99 H new ATOM 890 N ALA A 60 14.327 1.718 0.611 1.00 0.74 N ATOM 891 CA ALA A 60 14.772 0.385 0.993 1.00 0.91 C ATOM 892 C ALA A 60 15.201 -0.440 -0.208 1.00 0.96 C ATOM 893 O ALA A 60 16.261 -1.062 -0.187 1.00 1.14 O ATOM 894 CB ALA A 60 13.666 -0.337 1.735 1.00 1.09 C ATOM 0 H ALA A 60 13.392 1.951 0.946 1.00 0.74 H new ATOM 0 HA ALA A 60 15.640 0.505 1.642 1.00 0.91 H new ATOM 0 HB1 ALA A 60 14.007 -1.333 2.017 1.00 1.09 H new ATOM 0 HB2 ALA A 60 13.403 0.224 2.632 1.00 1.09 H new ATOM 0 HB3 ALA A 60 12.791 -0.422 1.091 1.00 1.09 H new ATOM 900 N GLU A 61 14.365 -0.424 -1.241 1.00 0.97 N ATOM 901 CA GLU A 61 14.577 -1.205 -2.455 1.00 1.21 C ATOM 902 C GLU A 61 14.560 -2.704 -2.164 1.00 1.48 C ATOM 903 O GLU A 61 15.627 -3.270 -1.833 1.00 2.04 O ATOM 904 CB GLU A 61 15.887 -0.804 -3.131 1.00 1.34 C ATOM 905 CG GLU A 61 15.880 0.617 -3.663 1.00 1.55 C ATOM 906 CD GLU A 61 17.100 0.930 -4.500 1.00 2.21 C ATOM 907 OE1 GLU A 61 17.224 0.365 -5.608 1.00 2.51 O ATOM 908 OE2 GLU A 61 17.937 1.750 -4.063 1.00 2.69 O ATOM 909 OXT GLU A 61 13.477 -3.318 -2.281 1.00 1.82 O ATOM 0 H GLU A 61 13.513 0.137 -1.259 1.00 0.97 H new ATOM 0 HA GLU A 61 13.754 -0.989 -3.136 1.00 1.21 H new ATOM 0 HB2 GLU A 61 16.704 -0.913 -2.417 1.00 1.34 H new ATOM 0 HB3 GLU A 61 16.088 -1.491 -3.953 1.00 1.34 H new ATOM 0 HG2 GLU A 61 14.983 0.772 -4.262 1.00 1.55 H new ATOM 0 HG3 GLU A 61 15.829 1.314 -2.827 1.00 1.55 H new