USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 342 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0912 K(o=-0.091,f=-2.2!) USER MOD Single : A 4 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.7) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.166 X(o=-0.17,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.756 USER MOD Single : A 27 TYR OH : rot 119:sc= -0.702 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -79:sc= 0.023 USER MOD Single : A 34 SER OG : rot 90:sc= 0.807 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -141:sc= 0.499 USER MOD Single : A 39 LYS NZ :NH3+ -171:sc= -0.33 (180deg=-0.655) USER MOD Single : A 40 LYS NZ :NH3+ -167:sc=-0.00613 (180deg=-0.179) USER MOD Single : A 42 GLN : amide:sc= -0.0437 X(o=-0.044,f=-0.51) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.073 0.117 -0.556 1.00 24.30 N ATOM 2 CA ALA A 1 1.389 0.709 -0.761 1.00 65.54 C ATOM 3 C ALA A 1 2.376 -0.321 -1.301 1.00 24.45 C ATOM 4 O ALA A 1 2.443 -1.448 -0.808 1.00 45.23 O ATOM 5 CB ALA A 1 1.907 1.309 0.537 1.00 32.24 C ATOM 0 H1 ALA A 1 -0.579 0.839 -0.188 1.00 24.30 H new ATOM 0 H2 ALA A 1 -0.288 -0.248 -1.460 1.00 24.30 H new ATOM 0 H3 ALA A 1 0.146 -0.664 0.127 1.00 24.30 H new ATOM 0 HA ALA A 1 1.291 1.503 -1.501 1.00 65.54 H new ATOM 0 HB1 ALA A 1 2.891 1.747 0.368 1.00 32.24 H new ATOM 0 HB2 ALA A 1 1.219 2.082 0.880 1.00 32.24 H new ATOM 0 HB3 ALA A 1 1.983 0.528 1.294 1.00 32.24 H new ATOM 11 N ASP A 2 3.140 0.072 -2.314 1.00 72.21 N ATOM 12 CA ASP A 2 4.124 -0.818 -2.920 1.00 11.40 C ATOM 13 C ASP A 2 5.542 -0.384 -2.562 1.00 51.51 C ATOM 14 O ASP A 2 5.804 0.799 -2.348 1.00 12.22 O ATOM 15 CB ASP A 2 3.953 -0.842 -4.440 1.00 21.43 C ATOM 16 CG ASP A 2 2.717 -1.607 -4.871 1.00 63.40 C ATOM 17 OD1 ASP A 2 2.561 -2.770 -4.444 1.00 61.44 O ATOM 18 OD2 ASP A 2 1.907 -1.043 -5.636 1.00 32.40 O ATOM 0 H ASP A 2 3.097 1.001 -2.733 1.00 72.21 H new ATOM 0 HA ASP A 2 3.961 -1.822 -2.528 1.00 11.40 H new ATOM 0 HB2 ASP A 2 3.892 0.181 -4.812 1.00 21.43 H new ATOM 0 HB3 ASP A 2 4.834 -1.295 -4.895 1.00 21.43 H new ATOM 23 N ASN A 3 6.453 -1.349 -2.498 1.00 73.43 N ATOM 24 CA ASN A 3 7.844 -1.067 -2.165 1.00 20.15 C ATOM 25 C ASN A 3 8.652 -0.755 -3.420 1.00 62.04 C ATOM 26 O ASN A 3 8.736 -1.572 -4.337 1.00 64.43 O ATOM 27 CB ASN A 3 8.465 -2.255 -1.427 1.00 74.53 C ATOM 28 CG ASN A 3 9.603 -1.840 -0.515 1.00 54.22 C ATOM 29 OD1 ASN A 3 9.853 -0.650 -0.319 1.00 62.54 O ATOM 30 ND2 ASN A 3 10.298 -2.821 0.048 1.00 62.04 N ATOM 0 H ASN A 3 6.253 -2.334 -2.672 1.00 73.43 H new ATOM 0 HA ASN A 3 7.865 -0.193 -1.515 1.00 20.15 H new ATOM 0 HB2 ASN A 3 7.696 -2.756 -0.839 1.00 74.53 H new ATOM 0 HB3 ASN A 3 8.832 -2.979 -2.154 1.00 74.53 H new ATOM 0 HD21 ASN A 3 11.075 -2.603 0.672 1.00 62.04 H new ATOM 0 HD22 ASN A 3 10.055 -3.793 -0.143 1.00 62.04 H new ATOM 37 N LYS A 4 9.246 0.433 -3.455 1.00 41.11 N ATOM 38 CA LYS A 4 10.050 0.854 -4.596 1.00 53.34 C ATOM 39 C LYS A 4 11.538 0.713 -4.295 1.00 44.34 C ATOM 40 O LYS A 4 12.349 0.510 -5.200 1.00 74.50 O ATOM 41 CB LYS A 4 9.728 2.304 -4.965 1.00 42.34 C ATOM 42 CG LYS A 4 8.242 2.577 -5.123 1.00 23.32 C ATOM 43 CD LYS A 4 7.695 3.376 -3.952 1.00 51.44 C ATOM 44 CE LYS A 4 6.239 3.758 -4.171 1.00 12.14 C ATOM 45 NZ LYS A 4 5.814 4.864 -3.269 1.00 3.52 N ATOM 0 H LYS A 4 9.186 1.122 -2.705 1.00 41.11 H new ATOM 0 HA LYS A 4 9.806 0.208 -5.439 1.00 53.34 H new ATOM 0 HB2 LYS A 4 10.130 2.963 -4.196 1.00 42.34 H new ATOM 0 HB3 LYS A 4 10.236 2.554 -5.897 1.00 42.34 H new ATOM 0 HG2 LYS A 4 8.068 3.123 -6.050 1.00 23.32 H new ATOM 0 HG3 LYS A 4 7.704 1.632 -5.203 1.00 23.32 H new ATOM 0 HD2 LYS A 4 7.785 2.791 -3.037 1.00 51.44 H new ATOM 0 HD3 LYS A 4 8.292 4.277 -3.814 1.00 51.44 H new ATOM 0 HE2 LYS A 4 6.095 4.060 -5.208 1.00 12.14 H new ATOM 0 HE3 LYS A 4 5.606 2.887 -4.001 1.00 12.14 H new ATOM 0 HZ1 LYS A 4 4.894 4.631 -2.844 1.00 3.52 H new ATOM 0 HZ2 LYS A 4 6.521 4.989 -2.517 1.00 3.52 H new ATOM 0 HZ3 LYS A 4 5.730 5.745 -3.815 1.00 3.52 H new ATOM 59 N CYS A 5 11.892 0.822 -3.019 1.00 61.41 N ATOM 60 CA CYS A 5 13.283 0.705 -2.598 1.00 50.20 C ATOM 61 C CYS A 5 13.861 -0.649 -2.999 1.00 43.22 C ATOM 62 O CYS A 5 15.070 -0.788 -3.186 1.00 14.54 O ATOM 63 CB CYS A 5 13.397 0.892 -1.084 1.00 14.32 C ATOM 64 SG CYS A 5 13.272 2.626 -0.537 1.00 64.43 S ATOM 0 H CYS A 5 11.234 0.991 -2.258 1.00 61.41 H new ATOM 0 HA CYS A 5 13.855 1.487 -3.098 1.00 50.20 H new ATOM 0 HB2 CYS A 5 12.614 0.311 -0.597 1.00 14.32 H new ATOM 0 HB3 CYS A 5 14.351 0.484 -0.749 1.00 14.32 H new ATOM 69 N GLU A 6 12.989 -1.643 -3.130 1.00 70.41 N ATOM 70 CA GLU A 6 13.414 -2.986 -3.508 1.00 74.05 C ATOM 71 C GLU A 6 14.000 -2.994 -4.917 1.00 71.53 C ATOM 72 O GLU A 6 14.918 -3.758 -5.214 1.00 54.14 O ATOM 73 CB GLU A 6 12.235 -3.959 -3.429 1.00 23.02 C ATOM 74 CG GLU A 6 12.536 -5.329 -4.013 1.00 45.23 C ATOM 75 CD GLU A 6 13.635 -6.055 -3.261 1.00 75.41 C ATOM 76 OE1 GLU A 6 14.029 -5.575 -2.178 1.00 12.12 O ATOM 77 OE2 GLU A 6 14.100 -7.104 -3.755 1.00 54.53 O ATOM 0 H GLU A 6 11.985 -1.544 -2.980 1.00 70.41 H new ATOM 0 HA GLU A 6 14.187 -3.305 -2.809 1.00 74.05 H new ATOM 0 HB2 GLU A 6 11.940 -4.075 -2.386 1.00 23.02 H new ATOM 0 HB3 GLU A 6 11.383 -3.528 -3.955 1.00 23.02 H new ATOM 0 HG2 GLU A 6 11.629 -5.934 -3.997 1.00 45.23 H new ATOM 0 HG3 GLU A 6 12.827 -5.219 -5.058 1.00 45.23 H new ATOM 84 N ASN A 7 13.462 -2.139 -5.781 1.00 33.50 N ATOM 85 CA ASN A 7 13.930 -2.049 -7.159 1.00 40.31 C ATOM 86 C ASN A 7 14.906 -0.888 -7.327 1.00 30.04 C ATOM 87 O ASN A 7 15.773 -0.914 -8.200 1.00 3.13 O ATOM 88 CB ASN A 7 12.746 -1.875 -8.112 1.00 35.21 C ATOM 89 CG ASN A 7 13.100 -2.223 -9.545 1.00 22.23 C ATOM 90 OD1 ASN A 7 13.476 -3.356 -9.845 1.00 73.52 O ATOM 91 ND2 ASN A 7 12.983 -1.247 -10.437 1.00 55.20 N ATOM 0 H ASN A 7 12.702 -1.499 -5.551 1.00 33.50 H new ATOM 0 HA ASN A 7 14.449 -2.976 -7.401 1.00 40.31 H new ATOM 0 HB2 ASN A 7 11.921 -2.506 -7.781 1.00 35.21 H new ATOM 0 HB3 ASN A 7 12.396 -0.844 -8.067 1.00 35.21 H new ATOM 0 HD21 ASN A 7 13.209 -1.421 -11.416 1.00 55.20 H new ATOM 0 HD22 ASN A 7 12.667 -0.323 -10.143 1.00 55.20 H new ATOM 98 N SER A 8 14.758 0.129 -6.483 1.00 61.33 N ATOM 99 CA SER A 8 15.624 1.301 -6.540 1.00 21.44 C ATOM 100 C SER A 8 16.699 1.234 -5.459 1.00 11.22 C ATOM 101 O SER A 8 16.410 1.374 -4.270 1.00 11.24 O ATOM 102 CB SER A 8 14.799 2.579 -6.377 1.00 23.24 C ATOM 103 OG SER A 8 14.047 2.853 -7.546 1.00 22.01 O ATOM 0 H SER A 8 14.047 0.165 -5.752 1.00 61.33 H new ATOM 0 HA SER A 8 16.113 1.315 -7.514 1.00 21.44 H new ATOM 0 HB2 SER A 8 14.127 2.476 -5.525 1.00 23.24 H new ATOM 0 HB3 SER A 8 15.461 3.418 -6.162 1.00 23.24 H new ATOM 0 HG SER A 8 13.527 3.674 -7.416 1.00 22.01 H new ATOM 109 N LEU A 9 17.940 1.020 -5.880 1.00 62.45 N ATOM 110 CA LEU A 9 19.060 0.934 -4.950 1.00 4.21 C ATOM 111 C LEU A 9 19.348 2.292 -4.317 1.00 54.24 C ATOM 112 O LEU A 9 19.732 2.376 -3.151 1.00 33.12 O ATOM 113 CB LEU A 9 20.308 0.420 -5.669 1.00 65.41 C ATOM 114 CG LEU A 9 21.047 1.435 -6.541 1.00 45.41 C ATOM 115 CD1 LEU A 9 22.128 2.143 -5.738 1.00 34.24 C ATOM 116 CD2 LEU A 9 21.648 0.753 -7.761 1.00 44.55 C ATOM 0 H LEU A 9 18.196 0.903 -6.860 1.00 62.45 H new ATOM 0 HA LEU A 9 18.790 0.234 -4.159 1.00 4.21 H new ATOM 0 HB2 LEU A 9 21.003 0.040 -4.920 1.00 65.41 H new ATOM 0 HB3 LEU A 9 20.020 -0.425 -6.295 1.00 65.41 H new ATOM 0 HG LEU A 9 20.330 2.181 -6.883 1.00 45.41 H new ATOM 0 HD11 LEU A 9 22.643 2.862 -6.376 1.00 34.24 H new ATOM 0 HD12 LEU A 9 21.673 2.665 -4.897 1.00 34.24 H new ATOM 0 HD13 LEU A 9 22.844 1.410 -5.366 1.00 34.24 H new ATOM 0 HD21 LEU A 9 22.170 1.491 -8.370 1.00 44.55 H new ATOM 0 HD22 LEU A 9 22.351 -0.015 -7.439 1.00 44.55 H new ATOM 0 HD23 LEU A 9 20.854 0.294 -8.349 1.00 44.55 H new ATOM 128 N ARG A 10 19.157 3.353 -5.095 1.00 12.35 N ATOM 129 CA ARG A 10 19.394 4.708 -4.610 1.00 64.31 C ATOM 130 C ARG A 10 18.341 5.110 -3.582 1.00 22.12 C ATOM 131 O ARG A 10 18.637 5.822 -2.622 1.00 54.32 O ATOM 132 CB ARG A 10 19.388 5.698 -5.776 1.00 61.23 C ATOM 133 CG ARG A 10 20.674 5.693 -6.586 1.00 62.34 C ATOM 134 CD ARG A 10 20.792 6.937 -7.453 1.00 33.02 C ATOM 135 NE ARG A 10 20.734 6.620 -8.877 1.00 73.41 N ATOM 136 CZ ARG A 10 19.600 6.409 -9.538 1.00 5.34 C ATOM 137 NH1 ARG A 10 18.437 6.483 -8.905 1.00 64.14 N ATOM 138 NH2 ARG A 10 19.629 6.125 -10.833 1.00 43.45 N ATOM 0 H ARG A 10 18.839 3.301 -6.063 1.00 12.35 H new ATOM 0 HA ARG A 10 20.372 4.729 -4.129 1.00 64.31 H new ATOM 0 HB2 ARG A 10 18.552 5.464 -6.436 1.00 61.23 H new ATOM 0 HB3 ARG A 10 19.217 6.702 -5.388 1.00 61.23 H new ATOM 0 HG2 ARG A 10 21.529 5.635 -5.913 1.00 62.34 H new ATOM 0 HG3 ARG A 10 20.704 4.805 -7.217 1.00 62.34 H new ATOM 0 HD2 ARG A 10 19.989 7.630 -7.203 1.00 33.02 H new ATOM 0 HD3 ARG A 10 21.731 7.444 -7.233 1.00 33.02 H new ATOM 0 HE ARG A 10 21.612 6.557 -9.393 1.00 73.41 H new ATOM 0 HH11 ARG A 10 18.411 6.702 -7.909 1.00 64.14 H new ATOM 0 HH12 ARG A 10 17.568 6.321 -9.414 1.00 64.14 H new ATOM 0 HH21 ARG A 10 20.522 6.068 -11.323 1.00 43.45 H new ATOM 0 HH22 ARG A 10 18.758 5.963 -11.339 1.00 43.45 H new ATOM 152 N ARG A 11 17.112 4.649 -3.790 1.00 1.00 N ATOM 153 CA ARG A 11 16.015 4.962 -2.882 1.00 51.14 C ATOM 154 C ARG A 11 16.292 4.415 -1.485 1.00 43.31 C ATOM 155 O ARG A 11 15.954 5.045 -0.484 1.00 0.42 O ATOM 156 CB ARG A 11 14.703 4.385 -3.416 1.00 73.24 C ATOM 157 CG ARG A 11 13.466 5.085 -2.879 1.00 13.42 C ATOM 158 CD ARG A 11 13.147 6.342 -3.674 1.00 4.12 C ATOM 159 NE ARG A 11 12.513 6.035 -4.953 1.00 32.43 N ATOM 160 CZ ARG A 11 12.475 6.880 -5.976 1.00 52.34 C ATOM 161 NH1 ARG A 11 13.032 8.079 -5.872 1.00 24.43 N ATOM 162 NH2 ARG A 11 11.879 6.528 -7.108 1.00 74.41 N ATOM 0 H ARG A 11 16.851 4.058 -4.579 1.00 1.00 H new ATOM 0 HA ARG A 11 15.928 6.047 -2.818 1.00 51.14 H new ATOM 0 HB2 ARG A 11 14.703 4.451 -4.504 1.00 73.24 H new ATOM 0 HB3 ARG A 11 14.651 3.327 -3.160 1.00 73.24 H new ATOM 0 HG2 ARG A 11 12.616 4.404 -2.917 1.00 13.42 H new ATOM 0 HG3 ARG A 11 13.620 5.345 -1.832 1.00 13.42 H new ATOM 0 HD2 ARG A 11 12.489 6.984 -3.088 1.00 4.12 H new ATOM 0 HD3 ARG A 11 14.065 6.902 -3.850 1.00 4.12 H new ATOM 0 HE ARG A 11 12.075 5.121 -5.067 1.00 32.43 H new ATOM 0 HH11 ARG A 11 13.491 8.354 -5.004 1.00 24.43 H new ATOM 0 HH12 ARG A 11 13.001 8.726 -6.660 1.00 24.43 H new ATOM 0 HH21 ARG A 11 11.449 5.607 -7.193 1.00 74.41 H new ATOM 0 HH22 ARG A 11 11.851 7.179 -7.893 1.00 74.41 H new ATOM 176 N GLU A 12 16.909 3.239 -1.427 1.00 43.21 N ATOM 177 CA GLU A 12 17.230 2.608 -0.152 1.00 63.24 C ATOM 178 C GLU A 12 18.371 3.342 0.547 1.00 54.34 C ATOM 179 O GLU A 12 18.257 3.719 1.713 1.00 0.33 O ATOM 180 CB GLU A 12 17.609 1.141 -0.366 1.00 31.33 C ATOM 181 CG GLU A 12 18.185 0.475 0.872 1.00 30.44 C ATOM 182 CD GLU A 12 17.900 -1.014 0.920 1.00 63.11 C ATOM 183 OE1 GLU A 12 17.715 -1.617 -0.158 1.00 43.33 O ATOM 184 OE2 GLU A 12 17.862 -1.576 2.034 1.00 21.22 O ATOM 0 H GLU A 12 17.196 2.705 -2.247 1.00 43.21 H new ATOM 0 HA GLU A 12 16.345 2.659 0.483 1.00 63.24 H new ATOM 0 HB2 GLU A 12 16.726 0.589 -0.687 1.00 31.33 H new ATOM 0 HB3 GLU A 12 18.337 1.077 -1.175 1.00 31.33 H new ATOM 0 HG2 GLU A 12 19.263 0.636 0.898 1.00 30.44 H new ATOM 0 HG3 GLU A 12 17.770 0.949 1.761 1.00 30.44 H new ATOM 191 N ILE A 13 19.469 3.541 -0.175 1.00 14.02 N ATOM 192 CA ILE A 13 20.629 4.230 0.375 1.00 2.33 C ATOM 193 C ILE A 13 20.251 5.612 0.898 1.00 22.01 C ATOM 194 O ILE A 13 20.801 6.082 1.893 1.00 4.24 O ATOM 195 CB ILE A 13 21.746 4.379 -0.675 1.00 32.11 C ATOM 196 CG1 ILE A 13 22.177 3.004 -1.190 1.00 43.54 C ATOM 197 CG2 ILE A 13 22.932 5.126 -0.084 1.00 64.33 C ATOM 198 CD1 ILE A 13 23.090 3.070 -2.395 1.00 3.13 C ATOM 0 H ILE A 13 19.579 3.235 -1.142 1.00 14.02 H new ATOM 0 HA ILE A 13 20.996 3.620 1.200 1.00 2.33 H new ATOM 0 HB ILE A 13 21.361 4.957 -1.515 1.00 32.11 H new ATOM 0 HG12 ILE A 13 22.685 2.467 -0.388 1.00 43.54 H new ATOM 0 HG13 ILE A 13 21.289 2.427 -1.448 1.00 43.54 H new ATOM 0 HG21 ILE A 13 23.713 5.223 -0.838 1.00 64.33 H new ATOM 0 HG22 ILE A 13 22.614 6.117 0.239 1.00 64.33 H new ATOM 0 HG23 ILE A 13 23.320 4.573 0.771 1.00 64.33 H new ATOM 0 HD11 ILE A 13 23.356 2.060 -2.706 1.00 3.13 H new ATOM 0 HD12 ILE A 13 22.578 3.578 -3.212 1.00 3.13 H new ATOM 0 HD13 ILE A 13 23.995 3.620 -2.136 1.00 3.13 H new ATOM 210 N ALA A 14 19.307 6.257 0.221 1.00 71.12 N ATOM 211 CA ALA A 14 18.852 7.583 0.619 1.00 0.31 C ATOM 212 C ALA A 14 18.057 7.524 1.919 1.00 73.42 C ATOM 213 O ALA A 14 18.300 8.299 2.844 1.00 63.11 O ATOM 214 CB ALA A 14 18.014 8.208 -0.487 1.00 31.24 C ATOM 0 H ALA A 14 18.842 5.882 -0.606 1.00 71.12 H new ATOM 0 HA ALA A 14 19.731 8.205 0.789 1.00 0.31 H new ATOM 0 HB1 ALA A 14 17.681 9.198 -0.176 1.00 31.24 H new ATOM 0 HB2 ALA A 14 18.614 8.295 -1.393 1.00 31.24 H new ATOM 0 HB3 ALA A 14 17.146 7.579 -0.685 1.00 31.24 H new ATOM 220 N CYS A 15 17.104 6.599 1.982 1.00 3.12 N ATOM 221 CA CYS A 15 16.272 6.439 3.168 1.00 34.50 C ATOM 222 C CYS A 15 17.111 6.012 4.369 1.00 63.24 C ATOM 223 O CYS A 15 16.820 6.380 5.506 1.00 42.43 O ATOM 224 CB CYS A 15 15.172 5.407 2.909 1.00 53.14 C ATOM 225 SG CYS A 15 13.621 6.119 2.271 1.00 72.44 S ATOM 0 H CYS A 15 16.889 5.949 1.225 1.00 3.12 H new ATOM 0 HA CYS A 15 15.814 7.402 3.392 1.00 34.50 H new ATOM 0 HB2 CYS A 15 15.541 4.669 2.196 1.00 53.14 H new ATOM 0 HB3 CYS A 15 14.961 4.876 3.837 1.00 53.14 H new ATOM 230 N GLY A 16 18.156 5.232 4.106 1.00 32.23 N ATOM 231 CA GLY A 16 19.022 4.768 5.174 1.00 32.33 C ATOM 232 C GLY A 16 19.586 5.907 5.999 1.00 4.14 C ATOM 233 O GLY A 16 19.627 5.831 7.227 1.00 43.20 O ATOM 0 H GLY A 16 18.418 4.914 3.173 1.00 32.23 H new ATOM 0 HA2 GLY A 16 18.463 4.095 5.824 1.00 32.33 H new ATOM 0 HA3 GLY A 16 19.843 4.191 4.747 1.00 32.33 H new ATOM 237 N GLN A 17 20.024 6.965 5.324 1.00 61.33 N ATOM 238 CA GLN A 17 20.591 8.123 6.003 1.00 5.42 C ATOM 239 C GLN A 17 19.545 8.809 6.876 1.00 63.02 C ATOM 240 O GLN A 17 19.727 8.951 8.085 1.00 1.54 O ATOM 241 CB GLN A 17 21.151 9.116 4.983 1.00 64.22 C ATOM 242 CG GLN A 17 22.215 8.520 4.075 1.00 5.02 C ATOM 243 CD GLN A 17 22.754 9.521 3.072 1.00 20.10 C ATOM 244 OE1 GLN A 17 23.675 10.282 3.370 1.00 21.21 O ATOM 245 NE2 GLN A 17 22.181 9.525 1.874 1.00 2.51 N ATOM 0 H GLN A 17 19.997 7.044 4.307 1.00 61.33 H new ATOM 0 HA GLN A 17 21.401 7.775 6.644 1.00 5.42 H new ATOM 0 HB2 GLN A 17 20.333 9.495 4.370 1.00 64.22 H new ATOM 0 HB3 GLN A 17 21.574 9.969 5.513 1.00 64.22 H new ATOM 0 HG2 GLN A 17 23.037 8.143 4.684 1.00 5.02 H new ATOM 0 HG3 GLN A 17 21.796 7.667 3.542 1.00 5.02 H new ATOM 0 HE21 GLN A 17 21.420 8.877 1.670 1.00 2.51 H new ATOM 0 HE22 GLN A 17 22.501 10.176 1.158 1.00 2.51 H new ATOM 254 N CYS A 18 18.450 9.232 6.255 1.00 55.42 N ATOM 255 CA CYS A 18 17.374 9.904 6.974 1.00 53.23 C ATOM 256 C CYS A 18 16.848 9.029 8.108 1.00 5.33 C ATOM 257 O CYS A 18 16.412 9.533 9.143 1.00 10.13 O ATOM 258 CB CYS A 18 16.233 10.255 6.016 1.00 45.21 C ATOM 259 SG CYS A 18 16.466 11.829 5.128 1.00 63.43 S ATOM 0 H CYS A 18 18.284 9.121 5.255 1.00 55.42 H new ATOM 0 HA CYS A 18 17.776 10.822 7.403 1.00 53.23 H new ATOM 0 HB2 CYS A 18 16.124 9.452 5.287 1.00 45.21 H new ATOM 0 HB3 CYS A 18 15.301 10.302 6.580 1.00 45.21 H new ATOM 264 N ARG A 19 16.894 7.717 7.906 1.00 65.43 N ATOM 265 CA ARG A 19 16.423 6.771 8.911 1.00 53.55 C ATOM 266 C ARG A 19 17.183 6.948 10.222 1.00 71.42 C ATOM 267 O ARG A 19 16.612 6.817 11.304 1.00 34.45 O ATOM 268 CB ARG A 19 16.581 5.336 8.406 1.00 41.14 C ATOM 269 CG ARG A 19 16.091 4.287 9.390 1.00 63.31 C ATOM 270 CD ARG A 19 16.747 2.938 9.138 1.00 21.15 C ATOM 271 NE ARG A 19 15.764 1.865 9.021 1.00 73.41 N ATOM 272 CZ ARG A 19 15.068 1.390 10.048 1.00 73.22 C ATOM 273 NH1 ARG A 19 15.246 1.891 11.262 1.00 10.22 N ATOM 274 NH2 ARG A 19 14.191 0.412 9.861 1.00 33.30 N ATOM 0 H ARG A 19 17.253 7.284 7.055 1.00 65.43 H new ATOM 0 HA ARG A 19 15.367 6.969 9.094 1.00 53.55 H new ATOM 0 HB2 ARG A 19 16.034 5.227 7.469 1.00 41.14 H new ATOM 0 HB3 ARG A 19 17.632 5.151 8.185 1.00 41.14 H new ATOM 0 HG2 ARG A 19 16.306 4.613 10.408 1.00 63.31 H new ATOM 0 HG3 ARG A 19 15.009 4.187 9.309 1.00 63.31 H new ATOM 0 HD2 ARG A 19 17.339 2.988 8.224 1.00 21.15 H new ATOM 0 HD3 ARG A 19 17.435 2.712 9.952 1.00 21.15 H new ATOM 0 HE ARG A 19 15.603 1.458 8.100 1.00 73.41 H new ATOM 0 HH11 ARG A 19 15.919 2.643 11.410 1.00 10.22 H new ATOM 0 HH12 ARG A 19 14.710 1.524 12.049 1.00 10.22 H new ATOM 0 HH21 ARG A 19 14.051 0.024 8.928 1.00 33.30 H new ATOM 0 HH22 ARG A 19 13.657 0.048 10.650 1.00 33.30 H new ATOM 288 N ASP A 20 18.473 7.244 10.116 1.00 4.41 N ATOM 289 CA ASP A 20 19.312 7.439 11.293 1.00 21.02 C ATOM 290 C ASP A 20 19.153 8.852 11.846 1.00 63.10 C ATOM 291 O ASP A 20 18.861 9.039 13.027 1.00 5.04 O ATOM 292 CB ASP A 20 20.779 7.174 10.950 1.00 12.10 C ATOM 293 CG ASP A 20 21.700 7.397 12.134 1.00 74.34 C ATOM 294 OD1 ASP A 20 21.195 7.457 13.274 1.00 21.12 O ATOM 295 OD2 ASP A 20 22.925 7.512 11.919 1.00 32.44 O ATOM 0 H ASP A 20 18.961 7.354 9.227 1.00 4.41 H new ATOM 0 HA ASP A 20 18.992 6.731 12.058 1.00 21.02 H new ATOM 0 HB2 ASP A 20 20.887 6.148 10.597 1.00 12.10 H new ATOM 0 HB3 ASP A 20 21.081 7.826 10.131 1.00 12.10 H new ATOM 300 N LYS A 21 19.348 9.844 10.984 1.00 2.22 N ATOM 301 CA LYS A 21 19.227 11.241 11.385 1.00 71.03 C ATOM 302 C LYS A 21 17.854 11.516 11.990 1.00 50.22 C ATOM 303 O LYS A 21 17.745 11.928 13.145 1.00 52.34 O ATOM 304 CB LYS A 21 19.460 12.160 10.183 1.00 32.40 C ATOM 305 CG LYS A 21 20.804 11.948 9.507 1.00 14.23 C ATOM 306 CD LYS A 21 21.915 12.688 10.232 1.00 11.44 C ATOM 307 CE LYS A 21 22.574 11.811 11.286 1.00 14.42 C ATOM 308 NZ LYS A 21 23.981 12.221 11.548 1.00 63.34 N ATOM 0 H LYS A 21 19.591 9.707 10.003 1.00 2.22 H new ATOM 0 HA LYS A 21 19.985 11.443 12.142 1.00 71.03 H new ATOM 0 HB2 LYS A 21 18.666 11.999 9.454 1.00 32.40 H new ATOM 0 HB3 LYS A 21 19.387 13.197 10.510 1.00 32.40 H new ATOM 0 HG2 LYS A 21 21.034 10.883 9.478 1.00 14.23 H new ATOM 0 HG3 LYS A 21 20.751 12.291 8.474 1.00 14.23 H new ATOM 0 HD2 LYS A 21 22.664 13.018 9.512 1.00 11.44 H new ATOM 0 HD3 LYS A 21 21.510 13.583 10.704 1.00 11.44 H new ATOM 0 HE2 LYS A 21 22.002 11.864 12.212 1.00 14.42 H new ATOM 0 HE3 LYS A 21 22.554 10.772 10.958 1.00 14.42 H new ATOM 0 HZ1 LYS A 21 24.395 11.599 12.272 1.00 63.34 H new ATOM 0 HZ2 LYS A 21 24.534 12.146 10.670 1.00 63.34 H new ATOM 0 HZ3 LYS A 21 23.999 13.205 11.885 1.00 63.34 H new ATOM 322 N VAL A 22 16.808 11.284 11.203 1.00 41.32 N ATOM 323 CA VAL A 22 15.442 11.505 11.662 1.00 30.30 C ATOM 324 C VAL A 22 15.170 10.752 12.960 1.00 44.51 C ATOM 325 O VAL A 22 14.326 11.156 13.760 1.00 74.14 O ATOM 326 CB VAL A 22 14.415 11.064 10.602 1.00 44.13 C ATOM 327 CG1 VAL A 22 12.998 11.272 11.112 1.00 34.32 C ATOM 328 CG2 VAL A 22 14.638 11.818 9.300 1.00 52.54 C ATOM 0 H VAL A 22 16.881 10.943 10.244 1.00 41.32 H new ATOM 0 HA VAL A 22 15.336 12.576 11.837 1.00 30.30 H new ATOM 0 HB VAL A 22 14.552 10.000 10.408 1.00 44.13 H new ATOM 0 HG11 VAL A 22 12.287 10.955 10.349 1.00 34.32 H new ATOM 0 HG12 VAL A 22 12.847 10.683 12.017 1.00 34.32 H new ATOM 0 HG13 VAL A 22 12.843 12.327 11.336 1.00 34.32 H new ATOM 0 HG21 VAL A 22 13.904 11.494 8.562 1.00 52.54 H new ATOM 0 HG22 VAL A 22 14.528 12.888 9.476 1.00 52.54 H new ATOM 0 HG23 VAL A 22 15.642 11.612 8.928 1.00 52.54 H new ATOM 338 N LYS A 23 15.893 9.656 13.164 1.00 12.21 N ATOM 339 CA LYS A 23 15.732 8.846 14.366 1.00 4.51 C ATOM 340 C LYS A 23 14.270 8.465 14.574 1.00 3.22 C ATOM 341 O LYS A 23 13.660 8.827 15.581 1.00 23.22 O ATOM 342 CB LYS A 23 16.252 9.605 15.590 1.00 70.33 C ATOM 343 CG LYS A 23 17.760 9.534 15.754 1.00 63.02 C ATOM 344 CD LYS A 23 18.172 9.707 17.206 1.00 11.31 C ATOM 345 CE LYS A 23 17.942 8.434 18.006 1.00 2.33 C ATOM 346 NZ LYS A 23 18.102 8.662 19.469 1.00 10.32 N ATOM 0 H LYS A 23 16.596 9.308 12.512 1.00 12.21 H new ATOM 0 HA LYS A 23 16.312 7.932 14.239 1.00 4.51 H new ATOM 0 HB2 LYS A 23 15.952 10.650 15.513 1.00 70.33 H new ATOM 0 HB3 LYS A 23 15.778 9.202 16.485 1.00 70.33 H new ATOM 0 HG2 LYS A 23 18.122 8.575 15.384 1.00 63.02 H new ATOM 0 HG3 LYS A 23 18.230 10.308 15.147 1.00 63.02 H new ATOM 0 HD2 LYS A 23 19.225 9.984 17.256 1.00 11.31 H new ATOM 0 HD3 LYS A 23 17.606 10.525 17.651 1.00 11.31 H new ATOM 0 HE2 LYS A 23 16.940 8.055 17.805 1.00 2.33 H new ATOM 0 HE3 LYS A 23 18.645 7.668 17.679 1.00 2.33 H new ATOM 0 HZ1 LYS A 23 17.937 7.771 19.979 1.00 10.32 H new ATOM 0 HZ2 LYS A 23 19.066 9.000 19.664 1.00 10.32 H new ATOM 0 HZ3 LYS A 23 17.414 9.375 19.786 1.00 10.32 H new ATOM 360 N THR A 24 13.712 7.731 13.616 1.00 5.22 N ATOM 361 CA THR A 24 12.322 7.301 13.695 1.00 64.42 C ATOM 362 C THR A 24 12.153 5.886 13.152 1.00 4.13 C ATOM 363 O THR A 24 12.378 5.634 11.968 1.00 4.15 O ATOM 364 CB THR A 24 11.395 8.251 12.915 1.00 52.50 C ATOM 365 OG1 THR A 24 11.478 9.573 13.460 1.00 34.02 O ATOM 366 CG2 THR A 24 9.954 7.765 12.967 1.00 42.41 C ATOM 0 H THR A 24 14.202 7.422 12.776 1.00 5.22 H new ATOM 0 HA THR A 24 12.045 7.319 14.749 1.00 64.42 H new ATOM 0 HB THR A 24 11.719 8.266 11.874 1.00 52.50 H new ATOM 0 HG1 THR A 24 10.887 10.172 12.958 1.00 34.02 H new ATOM 0 HG21 THR A 24 9.318 8.452 12.409 1.00 42.41 H new ATOM 0 HG22 THR A 24 9.889 6.771 12.525 1.00 42.41 H new ATOM 0 HG23 THR A 24 9.621 7.724 14.004 1.00 42.41 H new ATOM 374 N ASP A 25 11.756 4.967 14.025 1.00 75.33 N ATOM 375 CA ASP A 25 11.554 3.577 13.632 1.00 25.42 C ATOM 376 C ASP A 25 10.458 3.463 12.577 1.00 25.12 C ATOM 377 O ASP A 25 9.385 4.047 12.718 1.00 73.45 O ATOM 378 CB ASP A 25 11.195 2.727 14.852 1.00 24.21 C ATOM 379 CG ASP A 25 12.345 2.608 15.833 1.00 31.43 C ATOM 380 OD1 ASP A 25 13.510 2.738 15.402 1.00 52.51 O ATOM 381 OD2 ASP A 25 12.080 2.384 17.033 1.00 52.32 O ATOM 0 H ASP A 25 11.568 5.159 15.009 1.00 75.33 H new ATOM 0 HA ASP A 25 12.486 3.208 13.203 1.00 25.42 H new ATOM 0 HB2 ASP A 25 10.335 3.166 15.357 1.00 24.21 H new ATOM 0 HB3 ASP A 25 10.897 1.731 14.523 1.00 24.21 H new ATOM 386 N GLY A 26 10.738 2.708 11.519 1.00 23.53 N ATOM 387 CA GLY A 26 9.767 2.532 10.455 1.00 1.13 C ATOM 388 C GLY A 26 9.873 3.606 9.391 1.00 62.14 C ATOM 389 O GLY A 26 9.274 3.491 8.321 1.00 31.12 O ATOM 0 H GLY A 26 11.620 2.215 11.380 1.00 23.53 H new ATOM 0 HA2 GLY A 26 9.909 1.554 9.995 1.00 1.13 H new ATOM 0 HA3 GLY A 26 8.763 2.542 10.878 1.00 1.13 H new ATOM 393 N TYR A 27 10.636 4.653 9.683 1.00 11.32 N ATOM 394 CA TYR A 27 10.815 5.754 8.744 1.00 10.43 C ATOM 395 C TYR A 27 11.350 5.249 7.408 1.00 41.21 C ATOM 396 O TYR A 27 10.826 5.590 6.347 1.00 30.22 O ATOM 397 CB TYR A 27 11.769 6.799 9.327 1.00 61.45 C ATOM 398 CG TYR A 27 11.824 8.081 8.528 1.00 52.14 C ATOM 399 CD1 TYR A 27 10.932 9.117 8.778 1.00 60.10 C ATOM 400 CD2 TYR A 27 12.766 8.257 7.522 1.00 61.11 C ATOM 401 CE1 TYR A 27 10.978 10.290 8.050 1.00 14.32 C ATOM 402 CE2 TYR A 27 12.820 9.427 6.790 1.00 10.31 C ATOM 403 CZ TYR A 27 11.924 10.441 7.058 1.00 74.12 C ATOM 404 OH TYR A 27 11.973 11.608 6.330 1.00 21.31 O ATOM 0 H TYR A 27 11.141 4.763 10.563 1.00 11.32 H new ATOM 0 HA TYR A 27 9.842 6.215 8.574 1.00 10.43 H new ATOM 0 HB2 TYR A 27 11.462 7.030 10.347 1.00 61.45 H new ATOM 0 HB3 TYR A 27 12.771 6.373 9.384 1.00 61.45 H new ATOM 0 HD1 TYR A 27 10.190 9.003 9.555 1.00 60.10 H new ATOM 0 HD2 TYR A 27 13.468 7.465 7.309 1.00 61.11 H new ATOM 0 HE1 TYR A 27 10.277 11.085 8.257 1.00 14.32 H new ATOM 0 HE2 TYR A 27 13.560 9.547 6.012 1.00 10.31 H new ATOM 0 HH TYR A 27 12.844 12.039 6.460 1.00 21.31 H new ATOM 414 N PHE A 28 12.398 4.434 7.468 1.00 75.43 N ATOM 415 CA PHE A 28 13.005 3.880 6.263 1.00 4.31 C ATOM 416 C PHE A 28 11.957 3.197 5.389 1.00 3.35 C ATOM 417 O PHE A 28 11.929 3.386 4.173 1.00 32.31 O ATOM 418 CB PHE A 28 14.105 2.883 6.633 1.00 5.32 C ATOM 419 CG PHE A 28 14.647 2.123 5.456 1.00 14.50 C ATOM 420 CD1 PHE A 28 14.060 0.935 5.053 1.00 31.41 C ATOM 421 CD2 PHE A 28 15.741 2.598 4.752 1.00 5.21 C ATOM 422 CE1 PHE A 28 14.556 0.233 3.971 1.00 45.23 C ATOM 423 CE2 PHE A 28 16.242 1.901 3.669 1.00 42.35 C ATOM 424 CZ PHE A 28 15.648 0.718 3.277 1.00 61.32 C ATOM 0 H PHE A 28 12.844 4.143 8.338 1.00 75.43 H new ATOM 0 HA PHE A 28 13.444 4.702 5.697 1.00 4.31 H new ATOM 0 HB2 PHE A 28 14.922 3.419 7.117 1.00 5.32 H new ATOM 0 HB3 PHE A 28 13.712 2.175 7.363 1.00 5.32 H new ATOM 0 HD1 PHE A 28 13.205 0.553 5.591 1.00 31.41 H new ATOM 0 HD2 PHE A 28 16.208 3.524 5.053 1.00 5.21 H new ATOM 0 HE1 PHE A 28 14.091 -0.693 3.668 1.00 45.23 H new ATOM 0 HE2 PHE A 28 17.097 2.281 3.130 1.00 42.35 H new ATOM 0 HZ PHE A 28 16.036 0.173 2.429 1.00 61.32 H new ATOM 434 N TYR A 29 11.098 2.403 6.019 1.00 42.25 N ATOM 435 CA TYR A 29 10.050 1.689 5.299 1.00 11.14 C ATOM 436 C TYR A 29 8.922 2.636 4.899 1.00 64.55 C ATOM 437 O TYR A 29 8.182 2.370 3.952 1.00 45.21 O ATOM 438 CB TYR A 29 9.495 0.553 6.160 1.00 62.31 C ATOM 439 CG TYR A 29 8.280 -0.121 5.563 1.00 23.22 C ATOM 440 CD1 TYR A 29 7.000 0.342 5.838 1.00 55.41 C ATOM 441 CD2 TYR A 29 8.413 -1.222 4.726 1.00 51.33 C ATOM 442 CE1 TYR A 29 5.886 -0.270 5.296 1.00 64.44 C ATOM 443 CE2 TYR A 29 7.306 -1.840 4.178 1.00 54.22 C ATOM 444 CZ TYR A 29 6.045 -1.361 4.466 1.00 53.32 C ATOM 445 OH TYR A 29 4.939 -1.975 3.923 1.00 1.41 O ATOM 0 H TYR A 29 11.107 2.238 7.025 1.00 42.25 H new ATOM 0 HA TYR A 29 10.487 1.270 4.393 1.00 11.14 H new ATOM 0 HB2 TYR A 29 10.276 -0.192 6.311 1.00 62.31 H new ATOM 0 HB3 TYR A 29 9.236 0.947 7.143 1.00 62.31 H new ATOM 0 HD1 TYR A 29 6.873 1.196 6.487 1.00 55.41 H new ATOM 0 HD2 TYR A 29 9.399 -1.601 4.500 1.00 51.33 H new ATOM 0 HE1 TYR A 29 4.898 0.103 5.520 1.00 64.44 H new ATOM 0 HE2 TYR A 29 7.427 -2.694 3.528 1.00 54.22 H new ATOM 0 HH TYR A 29 5.224 -2.726 3.362 1.00 1.41 H new ATOM 455 N GLU A 30 8.800 3.741 5.627 1.00 75.03 N ATOM 456 CA GLU A 30 7.763 4.727 5.348 1.00 55.44 C ATOM 457 C GLU A 30 8.101 5.534 4.097 1.00 21.30 C ATOM 458 O GLU A 30 7.303 5.617 3.163 1.00 13.43 O ATOM 459 CB GLU A 30 7.587 5.668 6.542 1.00 60.50 C ATOM 460 CG GLU A 30 6.521 6.730 6.329 1.00 25.41 C ATOM 461 CD GLU A 30 6.548 7.805 7.398 1.00 35.43 C ATOM 462 OE1 GLU A 30 6.759 7.460 8.580 1.00 44.00 O ATOM 463 OE2 GLU A 30 6.356 8.989 7.054 1.00 11.40 O ATOM 0 H GLU A 30 9.406 3.976 6.413 1.00 75.03 H new ATOM 0 HA GLU A 30 6.829 4.193 5.174 1.00 55.44 H new ATOM 0 HB2 GLU A 30 7.330 5.079 7.423 1.00 60.50 H new ATOM 0 HB3 GLU A 30 8.538 6.157 6.752 1.00 60.50 H new ATOM 0 HG2 GLU A 30 6.663 7.191 5.352 1.00 25.41 H new ATOM 0 HG3 GLU A 30 5.539 6.257 6.319 1.00 25.41 H new ATOM 470 N CYS A 31 9.290 6.126 4.086 1.00 3.44 N ATOM 471 CA CYS A 31 9.736 6.927 2.953 1.00 41.33 C ATOM 472 C CYS A 31 9.861 6.070 1.697 1.00 72.14 C ATOM 473 O CYS A 31 9.718 6.564 0.578 1.00 75.34 O ATOM 474 CB CYS A 31 11.079 7.590 3.266 1.00 12.24 C ATOM 475 SG CYS A 31 12.381 6.425 3.783 1.00 53.24 S ATOM 0 H CYS A 31 9.963 6.066 4.850 1.00 3.44 H new ATOM 0 HA CYS A 31 8.990 7.701 2.772 1.00 41.33 H new ATOM 0 HB2 CYS A 31 11.420 8.130 2.383 1.00 12.24 H new ATOM 0 HB3 CYS A 31 10.933 8.328 4.055 1.00 12.24 H new ATOM 480 N CYS A 32 10.128 4.783 1.890 1.00 64.33 N ATOM 481 CA CYS A 32 10.273 3.855 0.774 1.00 12.41 C ATOM 482 C CYS A 32 8.944 3.669 0.047 1.00 64.53 C ATOM 483 O CYS A 32 8.913 3.302 -1.129 1.00 11.52 O ATOM 484 CB CYS A 32 10.789 2.504 1.271 1.00 63.31 C ATOM 485 SG CYS A 32 12.606 2.375 1.322 1.00 73.11 S ATOM 0 H CYS A 32 10.249 4.358 2.809 1.00 64.33 H new ATOM 0 HA CYS A 32 10.995 4.276 0.074 1.00 12.41 H new ATOM 0 HB2 CYS A 32 10.394 2.322 2.271 1.00 63.31 H new ATOM 0 HB3 CYS A 32 10.398 1.718 0.625 1.00 63.31 H new ATOM 490 N THR A 33 7.848 3.923 0.754 1.00 73.11 N ATOM 491 CA THR A 33 6.517 3.782 0.177 1.00 13.32 C ATOM 492 C THR A 33 5.711 5.066 0.335 1.00 14.41 C ATOM 493 O THR A 33 4.482 5.053 0.259 1.00 61.21 O ATOM 494 CB THR A 33 5.742 2.620 0.828 1.00 45.33 C ATOM 495 OG1 THR A 33 5.451 2.930 2.195 1.00 42.40 O ATOM 496 CG2 THR A 33 6.543 1.329 0.755 1.00 70.22 C ATOM 0 H THR A 33 7.856 4.228 1.727 1.00 73.11 H new ATOM 0 HA THR A 33 6.653 3.569 -0.883 1.00 13.32 H new ATOM 0 HB THR A 33 4.809 2.482 0.281 1.00 45.33 H new ATOM 0 HG1 THR A 33 6.248 2.771 2.743 1.00 42.40 H new ATOM 0 HG21 THR A 33 5.977 0.523 1.221 1.00 70.22 H new ATOM 0 HG22 THR A 33 6.738 1.080 -0.288 1.00 70.22 H new ATOM 0 HG23 THR A 33 7.489 1.458 1.280 1.00 70.22 H new ATOM 504 N SER A 34 6.410 6.175 0.555 1.00 52.31 N ATOM 505 CA SER A 34 5.758 7.468 0.727 1.00 41.53 C ATOM 506 C SER A 34 6.454 8.542 -0.105 1.00 34.01 C ATOM 507 O SER A 34 7.516 9.040 0.267 1.00 24.53 O ATOM 508 CB SER A 34 5.758 7.871 2.203 1.00 52.13 C ATOM 509 OG SER A 34 4.958 6.990 2.972 1.00 72.34 O ATOM 0 H SER A 34 7.428 6.204 0.618 1.00 52.31 H new ATOM 0 HA SER A 34 4.728 7.376 0.383 1.00 41.53 H new ATOM 0 HB2 SER A 34 6.779 7.867 2.584 1.00 52.13 H new ATOM 0 HB3 SER A 34 5.384 8.890 2.305 1.00 52.13 H new ATOM 0 HG SER A 34 5.508 6.246 3.295 1.00 72.34 H new ATOM 515 N ASP A 35 5.846 8.894 -1.232 1.00 72.15 N ATOM 516 CA ASP A 35 6.405 9.909 -2.118 1.00 13.03 C ATOM 517 C ASP A 35 6.403 11.278 -1.444 1.00 62.22 C ATOM 518 O ASP A 35 7.278 12.106 -1.698 1.00 14.34 O ATOM 519 CB ASP A 35 5.612 9.969 -3.424 1.00 42.05 C ATOM 520 CG ASP A 35 6.081 8.940 -4.434 1.00 24.21 C ATOM 521 OD1 ASP A 35 7.243 8.493 -4.330 1.00 20.44 O ATOM 522 OD2 ASP A 35 5.287 8.581 -5.328 1.00 31.24 O ATOM 0 H ASP A 35 4.966 8.492 -1.554 1.00 72.15 H new ATOM 0 HA ASP A 35 7.436 9.634 -2.341 1.00 13.03 H new ATOM 0 HB2 ASP A 35 4.555 9.810 -3.211 1.00 42.05 H new ATOM 0 HB3 ASP A 35 5.704 10.966 -3.856 1.00 42.05 H new ATOM 527 N SER A 36 5.415 11.508 -0.586 1.00 12.32 N ATOM 528 CA SER A 36 5.297 12.778 0.121 1.00 55.44 C ATOM 529 C SER A 36 6.332 12.878 1.237 1.00 62.15 C ATOM 530 O SER A 36 6.918 13.937 1.465 1.00 54.23 O ATOM 531 CB SER A 36 3.889 12.935 0.700 1.00 23.21 C ATOM 532 OG SER A 36 2.912 12.421 -0.188 1.00 60.22 O ATOM 0 H SER A 36 4.685 10.832 -0.363 1.00 12.32 H new ATOM 0 HA SER A 36 5.480 13.581 -0.593 1.00 55.44 H new ATOM 0 HB2 SER A 36 3.825 12.415 1.656 1.00 23.21 H new ATOM 0 HB3 SER A 36 3.688 13.988 0.896 1.00 23.21 H new ATOM 0 HG SER A 36 2.021 12.532 0.206 1.00 60.22 H new ATOM 538 N THR A 37 6.554 11.766 1.931 1.00 71.25 N ATOM 539 CA THR A 37 7.517 11.726 3.023 1.00 2.25 C ATOM 540 C THR A 37 8.939 11.926 2.511 1.00 51.02 C ATOM 541 O THR A 37 9.813 12.391 3.242 1.00 45.31 O ATOM 542 CB THR A 37 7.443 10.392 3.790 1.00 52.21 C ATOM 543 OG1 THR A 37 6.132 10.215 4.339 1.00 2.21 O ATOM 544 CG2 THR A 37 8.476 10.351 4.906 1.00 73.11 C ATOM 0 H THR A 37 6.079 10.881 1.755 1.00 71.25 H new ATOM 0 HA THR A 37 7.260 12.541 3.700 1.00 2.25 H new ATOM 0 HB THR A 37 7.656 9.584 3.090 1.00 52.21 H new ATOM 0 HG1 THR A 37 6.202 9.812 5.229 1.00 2.21 H new ATOM 0 HG21 THR A 37 8.404 9.400 5.433 1.00 73.11 H new ATOM 0 HG22 THR A 37 9.474 10.457 4.482 1.00 73.11 H new ATOM 0 HG23 THR A 37 8.290 11.167 5.604 1.00 73.11 H new ATOM 552 N PHE A 38 9.163 11.572 1.250 1.00 44.23 N ATOM 553 CA PHE A 38 10.480 11.713 0.639 1.00 22.31 C ATOM 554 C PHE A 38 10.881 13.182 0.543 1.00 23.23 C ATOM 555 O PHE A 38 12.052 13.529 0.700 1.00 11.54 O ATOM 556 CB PHE A 38 10.491 11.078 -0.753 1.00 34.31 C ATOM 557 CG PHE A 38 11.857 10.651 -1.207 1.00 3.10 C ATOM 558 CD1 PHE A 38 12.532 9.633 -0.554 1.00 22.54 C ATOM 559 CD2 PHE A 38 12.467 11.268 -2.287 1.00 52.24 C ATOM 560 CE1 PHE A 38 13.790 9.239 -0.969 1.00 62.20 C ATOM 561 CE2 PHE A 38 13.725 10.878 -2.708 1.00 14.43 C ATOM 562 CZ PHE A 38 14.387 9.862 -2.048 1.00 74.51 C ATOM 0 H PHE A 38 8.450 11.186 0.631 1.00 44.23 H new ATOM 0 HA PHE A 38 11.203 11.198 1.272 1.00 22.31 H new ATOM 0 HB2 PHE A 38 9.830 10.212 -0.753 1.00 34.31 H new ATOM 0 HB3 PHE A 38 10.084 11.790 -1.471 1.00 34.31 H new ATOM 0 HD1 PHE A 38 12.070 9.141 0.289 1.00 22.54 H new ATOM 0 HD2 PHE A 38 11.954 12.064 -2.807 1.00 52.24 H new ATOM 0 HE1 PHE A 38 14.306 8.445 -0.450 1.00 62.20 H new ATOM 0 HE2 PHE A 38 14.189 11.367 -3.552 1.00 14.43 H new ATOM 0 HZ PHE A 38 15.370 9.555 -2.375 1.00 74.51 H new ATOM 572 N LYS A 39 9.901 14.041 0.284 1.00 63.32 N ATOM 573 CA LYS A 39 10.149 15.473 0.167 1.00 24.32 C ATOM 574 C LYS A 39 10.865 16.004 1.405 1.00 32.33 C ATOM 575 O LYS A 39 11.907 16.651 1.303 1.00 10.12 O ATOM 576 CB LYS A 39 8.832 16.225 -0.035 1.00 71.43 C ATOM 577 CG LYS A 39 8.469 16.433 -1.495 1.00 74.13 C ATOM 578 CD LYS A 39 7.620 15.290 -2.027 1.00 51.33 C ATOM 579 CE LYS A 39 6.140 15.643 -2.016 1.00 23.20 C ATOM 580 NZ LYS A 39 5.698 16.136 -0.682 1.00 51.14 N ATOM 0 H LYS A 39 8.927 13.770 0.151 1.00 63.32 H new ATOM 0 HA LYS A 39 10.790 15.636 -0.700 1.00 24.32 H new ATOM 0 HB2 LYS A 39 8.030 15.674 0.455 1.00 71.43 H new ATOM 0 HB3 LYS A 39 8.898 17.196 0.456 1.00 71.43 H new ATOM 0 HG2 LYS A 39 7.927 17.372 -1.606 1.00 74.13 H new ATOM 0 HG3 LYS A 39 9.379 16.518 -2.089 1.00 74.13 H new ATOM 0 HD2 LYS A 39 7.930 15.048 -3.044 1.00 51.33 H new ATOM 0 HD3 LYS A 39 7.787 14.399 -1.422 1.00 51.33 H new ATOM 0 HE2 LYS A 39 5.943 16.406 -2.769 1.00 23.20 H new ATOM 0 HE3 LYS A 39 5.555 14.765 -2.291 1.00 23.20 H new ATOM 0 HZ1 LYS A 39 4.662 16.221 -0.669 1.00 51.14 H new ATOM 0 HZ2 LYS A 39 6.000 15.465 0.053 1.00 51.14 H new ATOM 0 HZ3 LYS A 39 6.124 17.067 -0.497 1.00 51.14 H new ATOM 594 N LYS A 40 10.299 15.724 2.575 1.00 45.51 N ATOM 595 CA LYS A 40 10.884 16.171 3.834 1.00 41.12 C ATOM 596 C LYS A 40 12.325 15.689 3.966 1.00 43.24 C ATOM 597 O LYS A 40 13.233 16.479 4.229 1.00 31.43 O ATOM 598 CB LYS A 40 10.055 15.661 5.014 1.00 14.04 C ATOM 599 CG LYS A 40 8.808 16.486 5.284 1.00 44.51 C ATOM 600 CD LYS A 40 7.648 16.047 4.406 1.00 2.54 C ATOM 601 CE LYS A 40 6.381 16.824 4.728 1.00 13.25 C ATOM 602 NZ LYS A 40 5.870 16.512 6.092 1.00 4.02 N ATOM 0 H LYS A 40 9.436 15.190 2.677 1.00 45.51 H new ATOM 0 HA LYS A 40 10.882 17.261 3.840 1.00 41.12 H new ATOM 0 HB2 LYS A 40 9.763 14.629 4.822 1.00 14.04 H new ATOM 0 HB3 LYS A 40 10.677 15.655 5.909 1.00 14.04 H new ATOM 0 HG2 LYS A 40 8.528 16.391 6.333 1.00 44.51 H new ATOM 0 HG3 LYS A 40 9.022 17.540 5.106 1.00 44.51 H new ATOM 0 HD2 LYS A 40 7.909 16.192 3.358 1.00 2.54 H new ATOM 0 HD3 LYS A 40 7.468 14.981 4.545 1.00 2.54 H new ATOM 0 HE2 LYS A 40 6.581 17.893 4.651 1.00 13.25 H new ATOM 0 HE3 LYS A 40 5.614 16.589 3.990 1.00 13.25 H new ATOM 0 HZ1 LYS A 40 4.903 16.881 6.193 1.00 4.02 H new ATOM 0 HZ2 LYS A 40 5.863 15.482 6.233 1.00 4.02 H new ATOM 0 HZ3 LYS A 40 6.486 16.955 6.803 1.00 4.02 H new ATOM 616 N CYS A 41 12.529 14.389 3.779 1.00 2.53 N ATOM 617 CA CYS A 41 13.860 13.802 3.876 1.00 10.02 C ATOM 618 C CYS A 41 14.816 14.453 2.881 1.00 51.41 C ATOM 619 O CYS A 41 15.985 14.683 3.188 1.00 22.13 O ATOM 620 CB CYS A 41 13.794 12.294 3.625 1.00 2.31 C ATOM 621 SG CYS A 41 15.424 11.493 3.481 1.00 73.24 S ATOM 0 H CYS A 41 11.789 13.722 3.559 1.00 2.53 H new ATOM 0 HA CYS A 41 14.236 13.980 4.883 1.00 10.02 H new ATOM 0 HB2 CYS A 41 13.241 11.825 4.439 1.00 2.31 H new ATOM 0 HB3 CYS A 41 13.230 12.113 2.710 1.00 2.31 H new ATOM 626 N GLN A 42 14.309 14.748 1.688 1.00 11.22 N ATOM 627 CA GLN A 42 15.118 15.373 0.648 1.00 73.50 C ATOM 628 C GLN A 42 15.685 16.705 1.126 1.00 63.10 C ATOM 629 O GLN A 42 16.798 17.084 0.761 1.00 63.53 O ATOM 630 CB GLN A 42 14.285 15.584 -0.617 1.00 54.03 C ATOM 631 CG GLN A 42 14.311 14.398 -1.568 1.00 52.33 C ATOM 632 CD GLN A 42 14.045 14.798 -3.006 1.00 71.44 C ATOM 633 OE1 GLN A 42 13.446 15.840 -3.273 1.00 33.22 O ATOM 634 NE2 GLN A 42 14.491 13.969 -3.943 1.00 75.22 N ATOM 0 H GLN A 42 13.343 14.564 1.418 1.00 11.22 H new ATOM 0 HA GLN A 42 15.950 14.706 0.420 1.00 73.50 H new ATOM 0 HB2 GLN A 42 13.253 15.788 -0.332 1.00 54.03 H new ATOM 0 HB3 GLN A 42 14.652 16.467 -1.140 1.00 54.03 H new ATOM 0 HG2 GLN A 42 15.282 13.908 -1.505 1.00 52.33 H new ATOM 0 HG3 GLN A 42 13.565 13.668 -1.254 1.00 52.33 H new ATOM 0 HE21 GLN A 42 14.983 13.116 -3.677 1.00 75.22 H new ATOM 0 HE22 GLN A 42 14.342 14.186 -4.929 1.00 75.22 H new ATOM 643 N ASP A 43 14.913 17.412 1.944 1.00 62.31 N ATOM 644 CA ASP A 43 15.339 18.702 2.473 1.00 43.22 C ATOM 645 C ASP A 43 16.455 18.528 3.498 1.00 21.43 C ATOM 646 O ASP A 43 17.414 19.300 3.526 1.00 41.21 O ATOM 647 CB ASP A 43 14.155 19.433 3.108 1.00 5.12 C ATOM 648 CG ASP A 43 14.480 20.875 3.447 1.00 35.33 C ATOM 649 OD1 ASP A 43 15.524 21.375 2.978 1.00 34.32 O ATOM 650 OD2 ASP A 43 13.689 21.503 4.181 1.00 14.31 O ATOM 0 H ASP A 43 13.989 17.113 2.255 1.00 62.31 H new ATOM 0 HA ASP A 43 15.722 19.298 1.644 1.00 43.22 H new ATOM 0 HB2 ASP A 43 13.306 19.406 2.425 1.00 5.12 H new ATOM 0 HB3 ASP A 43 13.852 18.909 4.014 1.00 5.12 H new ATOM 655 N LEU A 44 16.323 17.509 4.341 1.00 62.14 N ATOM 656 CA LEU A 44 17.320 17.233 5.369 1.00 31.15 C ATOM 657 C LEU A 44 18.687 16.968 4.746 1.00 12.34 C ATOM 658 O LEU A 44 19.684 17.584 5.126 1.00 52.43 O ATOM 659 CB LEU A 44 16.891 16.032 6.214 1.00 33.01 C ATOM 660 CG LEU A 44 15.441 16.037 6.699 1.00 34.34 C ATOM 661 CD1 LEU A 44 15.179 14.848 7.611 1.00 71.32 C ATOM 662 CD2 LEU A 44 15.122 17.341 7.416 1.00 24.23 C ATOM 0 H LEU A 44 15.535 16.861 4.332 1.00 62.14 H new ATOM 0 HA LEU A 44 17.398 18.112 6.009 1.00 31.15 H new ATOM 0 HB2 LEU A 44 17.055 15.126 5.631 1.00 33.01 H new ATOM 0 HB3 LEU A 44 17.544 15.974 7.085 1.00 33.01 H new ATOM 0 HG LEU A 44 14.788 15.954 5.830 1.00 34.34 H new ATOM 0 HD11 LEU A 44 14.142 14.868 7.946 1.00 71.32 H new ATOM 0 HD12 LEU A 44 15.366 13.923 7.066 1.00 71.32 H new ATOM 0 HD13 LEU A 44 15.841 14.900 8.475 1.00 71.32 H new ATOM 0 HD21 LEU A 44 14.086 17.326 7.754 1.00 24.23 H new ATOM 0 HD22 LEU A 44 15.783 17.455 8.276 1.00 24.23 H new ATOM 0 HD23 LEU A 44 15.269 18.177 6.733 1.00 24.23 H new ATOM 674 N LEU A 45 18.726 16.050 3.787 1.00 2.13 N ATOM 675 CA LEU A 45 19.971 15.705 3.109 1.00 52.11 C ATOM 676 C LEU A 45 20.513 16.897 2.327 1.00 5.33 C ATOM 677 O LEU A 45 21.716 16.998 2.084 1.00 64.34 O ATOM 678 CB LEU A 45 19.750 14.521 2.166 1.00 34.24 C ATOM 679 CG LEU A 45 19.151 13.263 2.798 1.00 51.44 C ATOM 680 CD1 LEU A 45 18.648 12.314 1.722 1.00 71.43 C ATOM 681 CD2 LEU A 45 20.176 12.572 3.685 1.00 51.20 C ATOM 0 H LEU A 45 17.910 15.531 3.461 1.00 2.13 H new ATOM 0 HA LEU A 45 20.704 15.427 3.867 1.00 52.11 H new ATOM 0 HB2 LEU A 45 19.095 14.844 1.357 1.00 34.24 H new ATOM 0 HB3 LEU A 45 20.707 14.257 1.716 1.00 34.24 H new ATOM 0 HG LEU A 45 18.305 13.558 3.418 1.00 51.44 H new ATOM 0 HD11 LEU A 45 18.225 11.425 2.190 1.00 71.43 H new ATOM 0 HD12 LEU A 45 17.881 12.811 1.128 1.00 71.43 H new ATOM 0 HD13 LEU A 45 19.477 12.025 1.076 1.00 71.43 H new ATOM 0 HD21 LEU A 45 19.733 11.679 4.126 1.00 51.20 H new ATOM 0 HD22 LEU A 45 21.043 12.289 3.087 1.00 51.20 H new ATOM 0 HD23 LEU A 45 20.488 13.252 4.478 1.00 51.20 H new ATOM 693 N HIS A 46 19.619 17.800 1.938 1.00 12.34 N ATOM 694 CA HIS A 46 20.008 18.988 1.187 1.00 65.13 C ATOM 695 C HIS A 46 20.128 20.199 2.107 1.00 34.22 C ATOM 696 O HIS A 46 20.951 21.085 1.879 1.00 44.21 O ATOM 697 CB HIS A 46 18.993 19.272 0.079 1.00 1.45 C ATOM 698 CG HIS A 46 19.250 18.504 -1.180 1.00 51.24 C ATOM 699 ND1 HIS A 46 19.152 17.131 -1.258 1.00 22.03 N ATOM 700 CD2 HIS A 46 19.601 18.925 -2.418 1.00 53.30 C ATOM 701 CE1 HIS A 46 19.434 16.740 -2.488 1.00 13.31 C ATOM 702 NE2 HIS A 46 19.709 17.810 -3.212 1.00 51.11 N ATOM 0 H HIS A 46 18.620 17.732 2.131 1.00 12.34 H new ATOM 0 HA HIS A 46 20.983 18.799 0.737 1.00 65.13 H new ATOM 0 HB2 HIS A 46 17.994 19.033 0.443 1.00 1.45 H new ATOM 0 HB3 HIS A 46 19.003 20.338 -0.147 1.00 1.45 H new ATOM 0 HD2 HIS A 46 19.765 19.948 -2.724 1.00 53.30 H new ATOM 0 HE1 HIS A 46 19.439 15.719 -2.841 1.00 13.31 H new ATOM 0 HE2 HIS A 46 19.961 17.808 -4.200 1.00 51.11 H new TER 710 HIS A 46