USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 290 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 THR OG1 : rot 21:sc= 0.341 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.281 K(o=-0.28,f=-1.6) USER MOD Single : A 19 HIS : no HD1:sc= -0.414 K(o=-0.41,f=-0.96) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -1.31 X(o=-1.3,f=-1.3) USER MOD Single : A 29 GLN : amide:sc= -2.71 X(o=-2.7,f=-2.8!) USER MOD Single : A 33 LYS NZ :NH3+ 160:sc= -0.0223 (180deg=-0.226) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 6.190 -7.427 4.048 1.00 21.44 N ATOM 58 CA THR A 5 7.020 -7.704 5.214 1.00 34.23 C ATOM 59 C THR A 5 6.426 -8.826 6.058 1.00 75.31 C ATOM 60 O THR A 5 7.142 -9.514 6.784 1.00 31.41 O ATOM 61 CB THR A 5 7.189 -6.451 6.094 1.00 52.24 C ATOM 62 OG1 THR A 5 7.382 -5.296 5.269 1.00 70.31 O ATOM 63 CG2 THR A 5 8.370 -6.608 7.039 1.00 63.51 C ATOM 0 HA THR A 5 7.997 -8.012 4.840 1.00 34.23 H new ATOM 0 HB THR A 5 6.284 -6.326 6.688 1.00 52.24 H new ATOM 0 HG1 THR A 5 7.040 -5.476 4.368 1.00 70.31 H new ATOM 0 HG21 THR A 5 8.469 -5.711 7.650 1.00 63.51 H new ATOM 0 HG22 THR A 5 8.207 -7.471 7.685 1.00 63.51 H new ATOM 0 HG23 THR A 5 9.282 -6.755 6.460 1.00 63.51 H new ATOM 71 N GLU A 6 5.112 -9.005 5.956 1.00 62.50 N ATOM 72 CA GLU A 6 4.423 -10.045 6.711 1.00 71.31 C ATOM 73 C GLU A 6 4.723 -11.426 6.134 1.00 2.12 C ATOM 74 O GLU A 6 5.010 -12.370 6.871 1.00 13.43 O ATOM 75 CB GLU A 6 2.913 -9.795 6.705 1.00 64.32 C ATOM 76 CG GLU A 6 2.481 -8.660 7.618 1.00 72.34 C ATOM 77 CD GLU A 6 0.975 -8.486 7.658 1.00 10.03 C ATOM 78 OE1 GLU A 6 0.267 -9.295 7.022 1.00 24.14 O ATOM 79 OE2 GLU A 6 0.504 -7.541 8.325 1.00 23.13 O ATOM 0 H GLU A 6 4.505 -8.444 5.359 1.00 62.50 H new ATOM 0 HA GLU A 6 4.786 -10.013 7.738 1.00 71.31 H new ATOM 0 HB2 GLU A 6 2.594 -9.573 5.687 1.00 64.32 H new ATOM 0 HB3 GLU A 6 2.401 -10.708 7.007 1.00 64.32 H new ATOM 0 HG2 GLU A 6 2.848 -8.850 8.627 1.00 72.34 H new ATOM 0 HG3 GLU A 6 2.942 -7.732 7.281 1.00 72.34 H new ATOM 86 N TYR A 7 4.655 -11.536 4.812 1.00 13.22 N ATOM 87 CA TYR A 7 4.916 -12.801 4.136 1.00 51.21 C ATOM 88 C TYR A 7 6.328 -13.297 4.434 1.00 14.31 C ATOM 89 O TYR A 7 6.515 -14.411 4.921 1.00 62.11 O ATOM 90 CB TYR A 7 4.727 -12.645 2.626 1.00 15.31 C ATOM 91 CG TYR A 7 5.068 -13.891 1.841 1.00 41.21 C ATOM 92 CD1 TYR A 7 4.505 -15.118 2.168 1.00 60.12 C ATOM 93 CD2 TYR A 7 5.954 -13.840 0.771 1.00 35.52 C ATOM 94 CE1 TYR A 7 4.815 -16.259 1.454 1.00 60.24 C ATOM 95 CE2 TYR A 7 6.268 -14.976 0.050 1.00 22.23 C ATOM 96 CZ TYR A 7 5.697 -16.183 0.396 1.00 72.23 C ATOM 97 OH TYR A 7 6.007 -17.317 -0.319 1.00 60.32 O ATOM 0 H TYR A 7 4.421 -10.764 4.187 1.00 13.22 H new ATOM 0 HA TYR A 7 4.205 -13.537 4.511 1.00 51.21 H new ATOM 0 HB2 TYR A 7 3.691 -12.371 2.424 1.00 15.31 H new ATOM 0 HB3 TYR A 7 5.349 -11.822 2.274 1.00 15.31 H new ATOM 0 HD1 TYR A 7 3.813 -15.181 2.995 1.00 60.12 H new ATOM 0 HD2 TYR A 7 6.404 -12.897 0.499 1.00 35.52 H new ATOM 0 HE1 TYR A 7 4.369 -17.205 1.723 1.00 60.24 H new ATOM 0 HE2 TYR A 7 6.957 -14.919 -0.780 1.00 22.23 H new ATOM 0 HH TYR A 7 6.641 -17.091 -1.031 1.00 60.32 H new ATOM 107 N GLU A 8 7.317 -12.459 4.138 1.00 32.24 N ATOM 108 CA GLU A 8 8.712 -12.812 4.374 1.00 32.04 C ATOM 109 C GLU A 8 8.943 -13.165 5.841 1.00 60.11 C ATOM 110 O GLU A 8 9.776 -14.012 6.163 1.00 41.25 O ATOM 111 CB GLU A 8 9.629 -11.658 3.966 1.00 42.34 C ATOM 112 CG GLU A 8 9.720 -11.456 2.462 1.00 1.54 C ATOM 113 CD GLU A 8 10.980 -10.720 2.048 1.00 72.22 C ATOM 114 OE1 GLU A 8 11.317 -9.708 2.696 1.00 1.12 O ATOM 115 OE2 GLU A 8 11.628 -11.158 1.074 1.00 23.14 O ATOM 0 H GLU A 8 7.178 -11.532 3.735 1.00 32.24 H new ATOM 0 HA GLU A 8 8.947 -13.686 3.766 1.00 32.04 H new ATOM 0 HB2 GLU A 8 9.269 -10.738 4.427 1.00 42.34 H new ATOM 0 HB3 GLU A 8 10.628 -11.842 4.361 1.00 42.34 H new ATOM 0 HG2 GLU A 8 9.691 -12.426 1.966 1.00 1.54 H new ATOM 0 HG3 GLU A 8 8.848 -10.897 2.121 1.00 1.54 H new ATOM 122 N ALA A 9 8.200 -12.509 6.726 1.00 55.13 N ATOM 123 CA ALA A 9 8.322 -12.754 8.157 1.00 12.34 C ATOM 124 C ALA A 9 7.653 -14.067 8.549 1.00 63.32 C ATOM 125 O ALA A 9 7.870 -14.583 9.646 1.00 72.33 O ATOM 126 CB ALA A 9 7.720 -11.598 8.944 1.00 62.33 C ATOM 0 H ALA A 9 7.507 -11.803 6.477 1.00 55.13 H new ATOM 0 HA ALA A 9 9.382 -12.831 8.398 1.00 12.34 H new ATOM 0 HB1 ALA A 9 7.818 -11.795 10.012 1.00 62.33 H new ATOM 0 HB2 ALA A 9 8.245 -10.676 8.695 1.00 62.33 H new ATOM 0 HB3 ALA A 9 6.665 -11.495 8.690 1.00 62.33 H new ATOM 132 N CYS A 10 6.839 -14.604 7.646 1.00 43.43 N ATOM 133 CA CYS A 10 6.138 -15.857 7.896 1.00 14.44 C ATOM 134 C CYS A 10 7.015 -17.053 7.537 1.00 13.41 C ATOM 135 O CYS A 10 7.086 -18.030 8.283 1.00 53.43 O ATOM 136 CB CYS A 10 4.836 -15.906 7.094 1.00 13.33 C ATOM 137 SG CYS A 10 3.473 -16.768 7.941 1.00 73.20 S ATOM 0 H CYS A 10 6.649 -14.190 6.733 1.00 43.43 H new ATOM 0 HA CYS A 10 5.904 -15.907 8.959 1.00 14.44 H new ATOM 0 HB2 CYS A 10 4.522 -14.887 6.868 1.00 13.33 H new ATOM 0 HB3 CYS A 10 5.027 -16.399 6.141 1.00 13.33 H new ATOM 142 N ARG A 11 7.681 -16.967 6.390 1.00 31.32 N ATOM 143 CA ARG A 11 8.552 -18.042 5.931 1.00 24.13 C ATOM 144 C ARG A 11 9.807 -18.131 6.795 1.00 30.23 C ATOM 145 O ARG A 11 10.396 -19.202 6.945 1.00 34.02 O ATOM 146 CB ARG A 11 8.942 -17.822 4.468 1.00 2.15 C ATOM 147 CG ARG A 11 9.966 -16.716 4.271 1.00 63.32 C ATOM 148 CD ARG A 11 11.373 -17.278 4.135 1.00 50.33 C ATOM 149 NE ARG A 11 11.688 -17.637 2.754 1.00 12.45 N ATOM 150 CZ ARG A 11 12.795 -18.277 2.396 1.00 60.00 C ATOM 151 NH1 ARG A 11 13.688 -18.628 3.311 1.00 10.52 N ATOM 152 NH2 ARG A 11 13.010 -18.569 1.120 1.00 45.45 N ATOM 0 H ARG A 11 7.634 -16.165 5.762 1.00 31.32 H new ATOM 0 HA ARG A 11 8.005 -18.981 6.017 1.00 24.13 H new ATOM 0 HB2 ARG A 11 9.342 -18.752 4.063 1.00 2.15 H new ATOM 0 HB3 ARG A 11 8.047 -17.583 3.894 1.00 2.15 H new ATOM 0 HG2 ARG A 11 9.715 -16.141 3.380 1.00 63.32 H new ATOM 0 HG3 ARG A 11 9.928 -16.028 5.116 1.00 63.32 H new ATOM 0 HD2 ARG A 11 12.093 -16.542 4.492 1.00 50.33 H new ATOM 0 HD3 ARG A 11 11.475 -18.158 4.771 1.00 50.33 H new ATOM 0 HE ARG A 11 11.021 -17.382 2.025 1.00 12.45 H new ATOM 0 HH11 ARG A 11 13.526 -18.407 4.293 1.00 10.52 H new ATOM 0 HH12 ARG A 11 14.537 -19.120 3.033 1.00 10.52 H new ATOM 0 HH21 ARG A 11 12.325 -18.302 0.413 1.00 45.45 H new ATOM 0 HH22 ARG A 11 13.861 -19.061 0.846 1.00 45.45 H new ATOM 166 N VAL A 12 10.211 -16.998 7.361 1.00 22.42 N ATOM 167 CA VAL A 12 11.395 -16.948 8.211 1.00 63.14 C ATOM 168 C VAL A 12 11.071 -17.392 9.633 1.00 52.15 C ATOM 169 O VAL A 12 11.886 -18.035 10.294 1.00 12.12 O ATOM 170 CB VAL A 12 11.997 -15.531 8.252 1.00 51.25 C ATOM 171 CG1 VAL A 12 13.198 -15.487 9.183 1.00 23.34 C ATOM 172 CG2 VAL A 12 12.380 -15.075 6.852 1.00 45.31 C ATOM 0 H VAL A 12 9.736 -16.103 7.246 1.00 22.42 H new ATOM 0 HA VAL A 12 12.124 -17.632 7.778 1.00 63.14 H new ATOM 0 HB VAL A 12 11.243 -14.846 8.639 1.00 51.25 H new ATOM 0 HG11 VAL A 12 13.609 -14.478 9.199 1.00 23.34 H new ATOM 0 HG12 VAL A 12 12.889 -15.768 10.190 1.00 23.34 H new ATOM 0 HG13 VAL A 12 13.958 -16.183 8.829 1.00 23.34 H new ATOM 0 HG21 VAL A 12 12.804 -14.072 6.899 1.00 45.31 H new ATOM 0 HG22 VAL A 12 13.117 -15.761 6.435 1.00 45.31 H new ATOM 0 HG23 VAL A 12 11.494 -15.065 6.217 1.00 45.31 H new ATOM 182 N ARG A 13 9.875 -17.045 10.096 1.00 13.25 N ATOM 183 CA ARG A 13 9.442 -17.407 11.441 1.00 42.22 C ATOM 184 C ARG A 13 8.964 -18.855 11.487 1.00 65.34 C ATOM 185 O ARG A 13 9.279 -19.595 12.419 1.00 25.03 O ATOM 186 CB ARG A 13 8.323 -16.474 11.908 1.00 70.41 C ATOM 187 CG ARG A 13 8.813 -15.101 12.337 1.00 64.23 C ATOM 188 CD ARG A 13 7.675 -14.244 12.869 1.00 64.24 C ATOM 189 NE ARG A 13 6.966 -14.897 13.966 1.00 54.53 N ATOM 190 CZ ARG A 13 5.765 -14.520 14.391 1.00 72.01 C ATOM 191 NH1 ARG A 13 5.143 -13.501 13.814 1.00 71.10 N ATOM 192 NH2 ARG A 13 5.183 -15.164 15.395 1.00 4.31 N ATOM 0 H ARG A 13 9.188 -16.514 9.560 1.00 13.25 H new ATOM 0 HA ARG A 13 10.296 -17.303 12.111 1.00 42.22 H new ATOM 0 HB2 ARG A 13 7.599 -16.356 11.101 1.00 70.41 H new ATOM 0 HB3 ARG A 13 7.798 -16.940 12.742 1.00 70.41 H new ATOM 0 HG2 ARG A 13 9.578 -15.210 13.106 1.00 64.23 H new ATOM 0 HG3 ARG A 13 9.282 -14.600 11.490 1.00 64.23 H new ATOM 0 HD2 ARG A 13 8.071 -13.288 13.211 1.00 64.24 H new ATOM 0 HD3 ARG A 13 6.975 -14.029 12.062 1.00 64.24 H new ATOM 0 HE ARG A 13 7.417 -15.685 14.431 1.00 54.53 H new ATOM 0 HH11 ARG A 13 5.587 -13.004 13.041 1.00 71.10 H new ATOM 0 HH12 ARG A 13 4.221 -13.214 14.143 1.00 71.10 H new ATOM 0 HH21 ARG A 13 5.658 -15.949 15.841 1.00 4.31 H new ATOM 0 HH22 ARG A 13 4.261 -14.874 15.721 1.00 4.31 H new ATOM 206 N CYS A 14 8.202 -19.254 10.474 1.00 40.41 N ATOM 207 CA CYS A 14 7.679 -20.612 10.398 1.00 63.51 C ATOM 208 C CYS A 14 8.813 -21.624 10.256 1.00 71.14 C ATOM 209 O CYS A 14 8.896 -22.588 11.016 1.00 73.55 O ATOM 210 CB CYS A 14 6.713 -20.744 9.219 1.00 35.25 C ATOM 211 SG CYS A 14 6.144 -22.447 8.911 1.00 61.21 S ATOM 0 H CYS A 14 7.933 -18.655 9.694 1.00 40.41 H new ATOM 0 HA CYS A 14 7.142 -20.820 11.324 1.00 63.51 H new ATOM 0 HB2 CYS A 14 5.845 -20.110 9.401 1.00 35.25 H new ATOM 0 HB3 CYS A 14 7.200 -20.367 8.320 1.00 35.25 H new ATOM 216 N GLN A 15 9.683 -21.396 9.277 1.00 1.43 N ATOM 217 CA GLN A 15 10.811 -22.287 9.035 1.00 22.23 C ATOM 218 C GLN A 15 11.614 -22.509 10.313 1.00 12.31 C ATOM 219 O GLN A 15 12.224 -23.561 10.501 1.00 62.24 O ATOM 220 CB GLN A 15 11.716 -21.714 7.943 1.00 22.23 C ATOM 221 CG GLN A 15 12.561 -20.539 8.408 1.00 22.10 C ATOM 222 CD GLN A 15 13.414 -19.958 7.297 1.00 22.35 C ATOM 223 OE1 GLN A 15 13.204 -20.251 6.120 1.00 40.20 O ATOM 224 NE2 GLN A 15 14.384 -19.130 7.667 1.00 12.30 N ATOM 0 H GLN A 15 9.628 -20.602 8.639 1.00 1.43 H new ATOM 0 HA GLN A 15 10.417 -23.248 8.704 1.00 22.23 H new ATOM 0 HB2 GLN A 15 12.374 -22.502 7.578 1.00 22.23 H new ATOM 0 HB3 GLN A 15 11.100 -21.397 7.101 1.00 22.23 H new ATOM 0 HG2 GLN A 15 11.908 -19.761 8.804 1.00 22.10 H new ATOM 0 HG3 GLN A 15 13.206 -20.861 9.226 1.00 22.10 H new ATOM 0 HE21 GLN A 15 14.522 -18.915 8.655 1.00 12.30 H new ATOM 0 HE22 GLN A 15 14.991 -18.709 6.964 1.00 12.30 H new ATOM 233 N VAL A 16 11.609 -21.509 11.190 1.00 61.42 N ATOM 234 CA VAL A 16 12.336 -21.595 12.451 1.00 62.24 C ATOM 235 C VAL A 16 11.456 -22.171 13.554 1.00 1.14 C ATOM 236 O VAL A 16 11.953 -22.745 14.522 1.00 23.35 O ATOM 237 CB VAL A 16 12.858 -20.215 12.893 1.00 60.14 C ATOM 238 CG1 VAL A 16 13.583 -20.320 14.225 1.00 24.15 C ATOM 239 CG2 VAL A 16 13.768 -19.623 11.826 1.00 34.54 C ATOM 0 H VAL A 16 11.110 -20.631 11.050 1.00 61.42 H new ATOM 0 HA VAL A 16 13.184 -22.259 12.283 1.00 62.24 H new ATOM 0 HB VAL A 16 12.006 -19.548 13.022 1.00 60.14 H new ATOM 0 HG11 VAL A 16 13.945 -19.335 14.521 1.00 24.15 H new ATOM 0 HG12 VAL A 16 12.898 -20.698 14.984 1.00 24.15 H new ATOM 0 HG13 VAL A 16 14.427 -21.002 14.127 1.00 24.15 H new ATOM 0 HG21 VAL A 16 14.128 -18.648 12.155 1.00 34.54 H new ATOM 0 HG22 VAL A 16 14.617 -20.287 11.663 1.00 34.54 H new ATOM 0 HG23 VAL A 16 13.212 -19.510 10.895 1.00 34.54 H new ATOM 249 N ALA A 17 10.145 -22.013 13.401 1.00 24.23 N ATOM 250 CA ALA A 17 9.195 -22.520 14.384 1.00 42.42 C ATOM 251 C ALA A 17 9.452 -23.992 14.687 1.00 15.23 C ATOM 252 O ALA A 17 9.631 -24.374 15.843 1.00 11.01 O ATOM 253 CB ALA A 17 7.770 -22.321 13.890 1.00 13.25 C ATOM 0 H ALA A 17 9.717 -21.538 12.606 1.00 24.23 H new ATOM 0 HA ALA A 17 9.330 -21.958 15.308 1.00 42.42 H new ATOM 0 HB1 ALA A 17 7.070 -22.704 14.633 1.00 13.25 H new ATOM 0 HB2 ALA A 17 7.585 -21.259 13.731 1.00 13.25 H new ATOM 0 HB3 ALA A 17 7.632 -22.858 12.951 1.00 13.25 H new ATOM 259 N GLU A 18 9.467 -24.813 13.642 1.00 35.00 N ATOM 260 CA GLU A 18 9.699 -26.244 13.799 1.00 44.11 C ATOM 261 C GLU A 18 10.401 -26.819 12.571 1.00 14.24 C ATOM 262 O GLU A 18 10.503 -26.161 11.536 1.00 54.53 O ATOM 263 CB GLU A 18 8.376 -26.976 14.034 1.00 44.25 C ATOM 264 CG GLU A 18 7.986 -27.072 15.499 1.00 55.03 C ATOM 265 CD GLU A 18 7.213 -25.858 15.977 1.00 33.22 C ATOM 266 OE1 GLU A 18 6.510 -25.238 15.152 1.00 45.02 O ATOM 267 OE2 GLU A 18 7.311 -25.529 17.178 1.00 14.00 O ATOM 0 H GLU A 18 9.321 -24.512 12.678 1.00 35.00 H new ATOM 0 HA GLU A 18 10.344 -26.389 14.666 1.00 44.11 H new ATOM 0 HB2 GLU A 18 7.584 -26.462 13.489 1.00 44.25 H new ATOM 0 HB3 GLU A 18 8.448 -27.981 13.619 1.00 44.25 H new ATOM 0 HG2 GLU A 18 7.382 -27.966 15.653 1.00 55.03 H new ATOM 0 HG3 GLU A 18 8.885 -27.187 16.104 1.00 55.03 H new ATOM 274 N HIS A 19 10.883 -28.051 12.696 1.00 70.23 N ATOM 275 CA HIS A 19 11.575 -28.716 11.597 1.00 11.20 C ATOM 276 C HIS A 19 10.749 -29.881 11.060 1.00 54.40 C ATOM 277 O HIS A 19 10.648 -30.928 11.697 1.00 74.55 O ATOM 278 CB HIS A 19 12.944 -29.216 12.057 1.00 24.22 C ATOM 279 CG HIS A 19 12.902 -29.976 13.347 1.00 70.41 C ATOM 280 ND1 HIS A 19 12.873 -29.363 14.582 1.00 41.15 N ATOM 281 CD2 HIS A 19 12.882 -31.308 13.590 1.00 52.15 C ATOM 282 CE1 HIS A 19 12.839 -30.284 15.528 1.00 72.12 C ATOM 283 NE2 HIS A 19 12.843 -31.473 14.952 1.00 12.02 N ATOM 0 H HIS A 19 10.807 -28.609 13.546 1.00 70.23 H new ATOM 0 HA HIS A 19 11.712 -27.991 10.795 1.00 11.20 H new ATOM 0 HB2 HIS A 19 13.367 -29.855 11.282 1.00 24.22 H new ATOM 0 HB3 HIS A 19 13.614 -28.364 12.169 1.00 24.22 H new ATOM 0 HD2 HIS A 19 12.894 -32.094 12.850 1.00 52.15 H new ATOM 0 HE1 HIS A 19 12.812 -30.097 16.591 1.00 72.12 H new ATOM 0 HE2 HIS A 19 12.821 -32.368 15.440 1.00 12.02 H new ATOM 291 N GLY A 20 10.158 -29.689 9.884 1.00 3.20 N ATOM 292 CA GLY A 20 9.348 -30.731 9.282 1.00 31.41 C ATOM 293 C GLY A 20 9.110 -30.500 7.803 1.00 0.41 C ATOM 294 O GLY A 20 9.499 -29.466 7.259 1.00 62.33 O ATOM 0 H GLY A 20 10.226 -28.830 9.338 1.00 3.20 H new ATOM 0 HA2 GLY A 20 9.839 -31.694 9.422 1.00 31.41 H new ATOM 0 HA3 GLY A 20 8.389 -30.784 9.797 1.00 31.41 H new ATOM 298 N VAL A 21 8.470 -31.464 7.150 1.00 63.42 N ATOM 299 CA VAL A 21 8.182 -31.361 5.724 1.00 34.14 C ATOM 300 C VAL A 21 6.698 -31.111 5.481 1.00 75.31 C ATOM 301 O VAL A 21 6.316 -30.090 4.911 1.00 71.05 O ATOM 302 CB VAL A 21 8.607 -32.636 4.972 1.00 74.12 C ATOM 303 CG1 VAL A 21 8.276 -32.518 3.492 1.00 75.11 C ATOM 304 CG2 VAL A 21 10.090 -32.905 5.175 1.00 0.30 C ATOM 0 H VAL A 21 8.141 -32.326 7.585 1.00 63.42 H new ATOM 0 HA VAL A 21 8.757 -30.516 5.344 1.00 34.14 H new ATOM 0 HB VAL A 21 8.049 -33.480 5.379 1.00 74.12 H new ATOM 0 HG11 VAL A 21 8.583 -33.428 2.977 1.00 75.11 H new ATOM 0 HG12 VAL A 21 7.202 -32.377 3.369 1.00 75.11 H new ATOM 0 HG13 VAL A 21 8.805 -31.665 3.068 1.00 75.11 H new ATOM 0 HG21 VAL A 21 10.373 -33.810 4.637 1.00 0.30 H new ATOM 0 HG22 VAL A 21 10.668 -32.062 4.796 1.00 0.30 H new ATOM 0 HG23 VAL A 21 10.294 -33.037 6.238 1.00 0.30 H new ATOM 314 N GLU A 22 5.865 -32.051 5.918 1.00 22.21 N ATOM 315 CA GLU A 22 4.422 -31.932 5.747 1.00 60.31 C ATOM 316 C GLU A 22 3.914 -30.610 6.314 1.00 11.11 C ATOM 317 O GLU A 22 3.128 -29.909 5.675 1.00 24.45 O ATOM 318 CB GLU A 22 3.707 -33.101 6.429 1.00 2.30 C ATOM 319 CG GLU A 22 2.815 -33.898 5.493 1.00 34.21 C ATOM 320 CD GLU A 22 1.694 -34.612 6.223 1.00 30.53 C ATOM 321 OE1 GLU A 22 0.644 -33.979 6.462 1.00 23.24 O ATOM 322 OE2 GLU A 22 1.866 -35.804 6.556 1.00 42.41 O ATOM 0 H GLU A 22 6.165 -32.903 6.393 1.00 22.21 H new ATOM 0 HA GLU A 22 4.205 -31.956 4.679 1.00 60.31 H new ATOM 0 HB2 GLU A 22 4.452 -33.768 6.863 1.00 2.30 H new ATOM 0 HB3 GLU A 22 3.105 -32.717 7.252 1.00 2.30 H new ATOM 0 HG2 GLU A 22 2.389 -33.229 4.746 1.00 34.21 H new ATOM 0 HG3 GLU A 22 3.419 -34.630 4.957 1.00 34.21 H new ATOM 329 N ARG A 23 4.368 -30.276 7.518 1.00 52.24 N ATOM 330 CA ARG A 23 3.959 -29.039 8.172 1.00 35.13 C ATOM 331 C ARG A 23 4.491 -27.823 7.419 1.00 22.45 C ATOM 332 O ARG A 23 3.913 -26.739 7.485 1.00 33.20 O ATOM 333 CB ARG A 23 4.455 -29.014 9.619 1.00 21.30 C ATOM 334 CG ARG A 23 3.467 -29.604 10.612 1.00 24.32 C ATOM 335 CD ARG A 23 2.363 -28.616 10.954 1.00 62.04 C ATOM 336 NE ARG A 23 2.842 -27.534 11.809 1.00 23.05 N ATOM 337 CZ ARG A 23 2.039 -26.677 12.430 1.00 20.31 C ATOM 338 NH1 ARG A 23 0.724 -26.776 12.291 1.00 22.40 N ATOM 339 NH2 ARG A 23 2.551 -25.719 13.192 1.00 34.24 N ATOM 0 H ARG A 23 5.019 -30.845 8.060 1.00 52.24 H new ATOM 0 HA ARG A 23 2.870 -28.999 8.168 1.00 35.13 H new ATOM 0 HB2 ARG A 23 5.393 -29.565 9.682 1.00 21.30 H new ATOM 0 HB3 ARG A 23 4.671 -27.984 9.902 1.00 21.30 H new ATOM 0 HG2 ARG A 23 3.029 -30.511 10.196 1.00 24.32 H new ATOM 0 HG3 ARG A 23 3.993 -29.893 11.522 1.00 24.32 H new ATOM 0 HD2 ARG A 23 1.954 -28.197 10.035 1.00 62.04 H new ATOM 0 HD3 ARG A 23 1.549 -29.141 11.455 1.00 62.04 H new ATOM 0 HE ARG A 23 3.849 -27.430 11.937 1.00 23.05 H new ATOM 0 HH11 ARG A 23 0.327 -27.511 11.706 1.00 22.40 H new ATOM 0 HH12 ARG A 23 0.110 -26.117 12.769 1.00 22.40 H new ATOM 0 HH21 ARG A 23 3.562 -25.640 13.301 1.00 34.24 H new ATOM 0 HH22 ARG A 23 1.934 -25.062 13.668 1.00 34.24 H new ATOM 353 N GLN A 24 5.597 -28.013 6.706 1.00 35.03 N ATOM 354 CA GLN A 24 6.207 -26.931 5.943 1.00 62.45 C ATOM 355 C GLN A 24 5.352 -26.569 4.733 1.00 62.13 C ATOM 356 O GLN A 24 5.160 -25.392 4.426 1.00 20.34 O ATOM 357 CB GLN A 24 7.612 -27.330 5.488 1.00 44.11 C ATOM 358 CG GLN A 24 8.566 -26.153 5.357 1.00 71.32 C ATOM 359 CD GLN A 24 10.020 -26.564 5.479 1.00 61.33 C ATOM 360 OE1 GLN A 24 10.593 -27.144 4.555 1.00 11.44 O ATOM 361 NE2 GLN A 24 10.626 -26.266 6.622 1.00 40.20 N ATOM 0 H GLN A 24 6.088 -28.905 6.641 1.00 35.03 H new ATOM 0 HA GLN A 24 6.276 -26.057 6.591 1.00 62.45 H new ATOM 0 HB2 GLN A 24 8.026 -28.045 6.199 1.00 44.11 H new ATOM 0 HB3 GLN A 24 7.543 -27.840 4.527 1.00 44.11 H new ATOM 0 HG2 GLN A 24 8.409 -25.668 4.393 1.00 71.32 H new ATOM 0 HG3 GLN A 24 8.335 -25.416 6.126 1.00 71.32 H new ATOM 0 HE21 GLN A 24 10.113 -25.785 7.361 1.00 40.20 H new ATOM 0 HE22 GLN A 24 11.604 -26.518 6.761 1.00 40.20 H new ATOM 370 N ARG A 25 4.842 -27.588 4.049 1.00 52.34 N ATOM 371 CA ARG A 25 4.008 -27.376 2.871 1.00 25.22 C ATOM 372 C ARG A 25 2.678 -26.734 3.255 1.00 63.44 C ATOM 373 O ARG A 25 2.102 -25.969 2.482 1.00 13.31 O ATOM 374 CB ARG A 25 3.758 -28.703 2.152 1.00 22.11 C ATOM 375 CG ARG A 25 3.416 -28.543 0.680 1.00 52.10 C ATOM 376 CD ARG A 25 3.873 -29.744 -0.132 1.00 63.43 C ATOM 377 NE ARG A 25 5.226 -29.569 -0.655 1.00 55.22 N ATOM 378 CZ ARG A 25 5.722 -30.278 -1.663 1.00 32.23 C ATOM 379 NH1 ARG A 25 4.981 -31.206 -2.253 1.00 53.40 N ATOM 380 NH2 ARG A 25 6.962 -30.060 -2.082 1.00 33.01 N ATOM 0 H ARG A 25 4.991 -28.568 4.290 1.00 52.34 H new ATOM 0 HA ARG A 25 4.537 -26.700 2.199 1.00 25.22 H new ATOM 0 HB2 ARG A 25 4.645 -29.329 2.244 1.00 22.11 H new ATOM 0 HB3 ARG A 25 2.944 -29.229 2.650 1.00 22.11 H new ATOM 0 HG2 ARG A 25 2.339 -28.415 0.567 1.00 52.10 H new ATOM 0 HG3 ARG A 25 3.887 -27.640 0.292 1.00 52.10 H new ATOM 0 HD2 ARG A 25 3.838 -30.637 0.491 1.00 63.43 H new ATOM 0 HD3 ARG A 25 3.183 -29.906 -0.960 1.00 63.43 H new ATOM 0 HE ARG A 25 5.822 -28.864 -0.222 1.00 55.22 H new ATOM 0 HH11 ARG A 25 4.028 -31.377 -1.933 1.00 53.40 H new ATOM 0 HH12 ARG A 25 5.364 -31.749 -3.027 1.00 53.40 H new ATOM 0 HH21 ARG A 25 7.535 -29.348 -1.630 1.00 33.01 H new ATOM 0 HH22 ARG A 25 7.342 -30.605 -2.856 1.00 33.01 H new ATOM 394 N ARG A 26 2.197 -27.053 4.452 1.00 40.41 N ATOM 395 CA ARG A 26 0.934 -26.509 4.937 1.00 44.30 C ATOM 396 C ARG A 26 1.136 -25.121 5.539 1.00 54.03 C ATOM 397 O ARG A 26 0.255 -24.264 5.459 1.00 71.13 O ATOM 398 CB ARG A 26 0.319 -27.444 5.979 1.00 14.14 C ATOM 399 CG ARG A 26 -0.597 -28.501 5.384 1.00 14.40 C ATOM 400 CD ARG A 26 -1.902 -27.894 4.891 1.00 44.40 C ATOM 401 NE ARG A 26 -3.000 -28.856 4.923 1.00 2.33 N ATOM 402 CZ ARG A 26 -3.607 -29.240 6.040 1.00 35.13 C ATOM 403 NH1 ARG A 26 -3.226 -28.746 7.210 1.00 21.31 N ATOM 404 NH2 ARG A 26 -4.599 -30.120 5.988 1.00 14.14 N ATOM 0 H ARG A 26 2.662 -27.685 5.104 1.00 40.41 H new ATOM 0 HA ARG A 26 0.254 -26.423 4.089 1.00 44.30 H new ATOM 0 HB2 ARG A 26 1.120 -27.938 6.529 1.00 14.14 H new ATOM 0 HB3 ARG A 26 -0.244 -26.851 6.699 1.00 14.14 H new ATOM 0 HG2 ARG A 26 -0.091 -28.999 4.557 1.00 14.40 H new ATOM 0 HG3 ARG A 26 -0.809 -29.264 6.133 1.00 14.40 H new ATOM 0 HD2 ARG A 26 -2.157 -27.032 5.508 1.00 44.40 H new ATOM 0 HD3 ARG A 26 -1.770 -27.529 3.873 1.00 44.40 H new ATOM 0 HE ARG A 26 -3.318 -29.255 4.040 1.00 2.33 H new ATOM 0 HH11 ARG A 26 -2.465 -28.069 7.254 1.00 21.31 H new ATOM 0 HH12 ARG A 26 -3.694 -29.043 8.066 1.00 21.31 H new ATOM 0 HH21 ARG A 26 -4.896 -30.502 5.090 1.00 14.14 H new ATOM 0 HH22 ARG A 26 -5.065 -30.415 6.846 1.00 14.14 H new ATOM 418 N CYS A 27 2.300 -24.906 6.142 1.00 61.43 N ATOM 419 CA CYS A 27 2.618 -23.624 6.758 1.00 32.12 C ATOM 420 C CYS A 27 3.086 -22.618 5.711 1.00 53.04 C ATOM 421 O CYS A 27 2.973 -21.408 5.905 1.00 72.03 O ATOM 422 CB CYS A 27 3.697 -23.802 7.828 1.00 70.21 C ATOM 423 SG CYS A 27 4.151 -22.263 8.690 1.00 53.10 S ATOM 0 H CYS A 27 3.040 -25.604 6.217 1.00 61.43 H new ATOM 0 HA CYS A 27 1.712 -23.240 7.226 1.00 32.12 H new ATOM 0 HB2 CYS A 27 3.349 -24.528 8.563 1.00 70.21 H new ATOM 0 HB3 CYS A 27 4.589 -24.222 7.363 1.00 70.21 H new ATOM 428 N GLN A 28 3.610 -23.128 4.601 1.00 24.11 N ATOM 429 CA GLN A 28 4.096 -22.274 3.523 1.00 34.24 C ATOM 430 C GLN A 28 2.954 -21.860 2.601 1.00 32.00 C ATOM 431 O GLN A 28 2.962 -20.764 2.042 1.00 45.21 O ATOM 432 CB GLN A 28 5.179 -22.996 2.721 1.00 62.23 C ATOM 433 CG GLN A 28 4.636 -24.076 1.798 1.00 13.55 C ATOM 434 CD GLN A 28 5.732 -24.830 1.073 1.00 24.35 C ATOM 435 OE1 GLN A 28 5.732 -24.921 -0.155 1.00 30.45 O ATOM 436 NE2 GLN A 28 6.676 -25.377 1.831 1.00 10.34 N ATOM 0 H GLN A 28 3.709 -24.128 4.424 1.00 24.11 H new ATOM 0 HA GLN A 28 4.523 -21.376 3.969 1.00 34.24 H new ATOM 0 HB2 GLN A 28 5.728 -22.265 2.127 1.00 62.23 H new ATOM 0 HB3 GLN A 28 5.892 -23.445 3.412 1.00 62.23 H new ATOM 0 HG2 GLN A 28 4.040 -24.779 2.380 1.00 13.55 H new ATOM 0 HG3 GLN A 28 3.968 -23.621 1.066 1.00 13.55 H new ATOM 0 HE21 GLN A 28 6.637 -25.277 2.845 1.00 10.34 H new ATOM 0 HE22 GLN A 28 7.440 -25.897 1.399 1.00 10.34 H new ATOM 445 N GLN A 29 1.974 -22.744 2.447 1.00 34.31 N ATOM 446 CA GLN A 29 0.825 -22.470 1.591 1.00 4.12 C ATOM 447 C GLN A 29 -0.123 -21.476 2.254 1.00 23.33 C ATOM 448 O GLN A 29 -0.689 -20.606 1.592 1.00 31.35 O ATOM 449 CB GLN A 29 0.081 -23.767 1.270 1.00 53.12 C ATOM 450 CG GLN A 29 -0.497 -24.457 2.495 1.00 5.32 C ATOM 451 CD GLN A 29 -1.173 -25.771 2.160 1.00 33.24 C ATOM 452 OE1 GLN A 29 -0.511 -26.786 1.943 1.00 22.21 O ATOM 453 NE2 GLN A 29 -2.500 -25.760 2.117 1.00 15.01 N ATOM 0 H GLN A 29 1.952 -23.656 2.903 1.00 34.31 H new ATOM 0 HA GLN A 29 1.191 -22.031 0.663 1.00 4.12 H new ATOM 0 HB2 GLN A 29 -0.727 -23.549 0.571 1.00 53.12 H new ATOM 0 HB3 GLN A 29 0.763 -24.452 0.766 1.00 53.12 H new ATOM 0 HG2 GLN A 29 0.300 -24.637 3.216 1.00 5.32 H new ATOM 0 HG3 GLN A 29 -1.217 -23.794 2.975 1.00 5.32 H new ATOM 0 HE21 GLN A 29 -3.009 -24.896 2.304 1.00 15.01 H new ATOM 0 HE22 GLN A 29 -3.010 -26.615 1.897 1.00 15.01 H new ATOM 462 N VAL A 30 -0.292 -21.612 3.566 1.00 44.21 N ATOM 463 CA VAL A 30 -1.171 -20.725 4.319 1.00 22.41 C ATOM 464 C VAL A 30 -0.557 -19.338 4.467 1.00 44.10 C ATOM 465 O VAL A 30 -1.238 -18.325 4.305 1.00 43.12 O ATOM 466 CB VAL A 30 -1.474 -21.292 5.719 1.00 71.43 C ATOM 467 CG1 VAL A 30 -2.338 -20.324 6.512 1.00 53.14 C ATOM 468 CG2 VAL A 30 -2.147 -22.652 5.608 1.00 61.22 C ATOM 0 H VAL A 30 0.168 -22.328 4.129 1.00 44.21 H new ATOM 0 HA VAL A 30 -2.101 -20.649 3.756 1.00 22.41 H new ATOM 0 HB VAL A 30 -0.532 -21.420 6.252 1.00 71.43 H new ATOM 0 HG11 VAL A 30 -2.542 -20.742 7.498 1.00 53.14 H new ATOM 0 HG12 VAL A 30 -1.814 -19.374 6.621 1.00 53.14 H new ATOM 0 HG13 VAL A 30 -3.279 -20.161 5.986 1.00 53.14 H new ATOM 0 HG21 VAL A 30 -2.354 -23.038 6.606 1.00 61.22 H new ATOM 0 HG22 VAL A 30 -3.082 -22.551 5.057 1.00 61.22 H new ATOM 0 HG23 VAL A 30 -1.488 -23.342 5.081 1.00 61.22 H new ATOM 478 N CYS A 31 0.735 -19.299 4.775 1.00 3.45 N ATOM 479 CA CYS A 31 1.443 -18.036 4.946 1.00 43.44 C ATOM 480 C CYS A 31 1.354 -17.187 3.680 1.00 22.42 C ATOM 481 O CYS A 31 1.085 -15.988 3.743 1.00 22.31 O ATOM 482 CB CYS A 31 2.910 -18.292 5.298 1.00 33.44 C ATOM 483 SG CYS A 31 3.213 -18.549 7.076 1.00 12.23 S ATOM 0 H CYS A 31 1.313 -20.128 4.911 1.00 3.45 H new ATOM 0 HA CYS A 31 0.970 -17.491 5.763 1.00 43.44 H new ATOM 0 HB2 CYS A 31 3.256 -19.169 4.751 1.00 33.44 H new ATOM 0 HB3 CYS A 31 3.507 -17.447 4.957 1.00 33.44 H new ATOM 488 N GLU A 32 1.582 -17.820 2.533 1.00 12.32 N ATOM 489 CA GLU A 32 1.528 -17.123 1.254 1.00 53.44 C ATOM 490 C GLU A 32 0.089 -16.775 0.884 1.00 54.11 C ATOM 491 O GLU A 32 -0.198 -15.667 0.430 1.00 62.04 O ATOM 492 CB GLU A 32 2.155 -17.981 0.153 1.00 4.22 C ATOM 493 CG GLU A 32 2.468 -17.208 -1.117 1.00 60.23 C ATOM 494 CD GLU A 32 2.732 -18.117 -2.302 1.00 51.55 C ATOM 495 OE1 GLU A 32 2.453 -19.329 -2.195 1.00 43.11 O ATOM 496 OE2 GLU A 32 3.217 -17.614 -3.338 1.00 1.02 O ATOM 0 H GLU A 32 1.805 -18.813 2.464 1.00 12.32 H new ATOM 0 HA GLU A 32 2.095 -16.197 1.351 1.00 53.44 H new ATOM 0 HB2 GLU A 32 3.074 -18.428 0.532 1.00 4.22 H new ATOM 0 HB3 GLU A 32 1.477 -18.800 -0.088 1.00 4.22 H new ATOM 0 HG2 GLU A 32 1.634 -16.546 -1.350 1.00 60.23 H new ATOM 0 HG3 GLU A 32 3.339 -16.575 -0.948 1.00 60.23 H new ATOM 503 N LYS A 33 -0.814 -17.730 1.081 1.00 1.14 N ATOM 504 CA LYS A 33 -2.224 -17.527 0.770 1.00 1.14 C ATOM 505 C LYS A 33 -2.773 -16.308 1.505 1.00 71.11 C ATOM 506 O LYS A 33 -3.589 -15.561 0.964 1.00 31.51 O ATOM 507 CB LYS A 33 -3.034 -18.770 1.146 1.00 52.33 C ATOM 508 CG LYS A 33 -4.527 -18.615 0.914 1.00 73.32 C ATOM 509 CD LYS A 33 -5.295 -19.837 1.390 1.00 61.11 C ATOM 510 CE LYS A 33 -5.704 -19.705 2.849 1.00 42.11 C ATOM 511 NZ LYS A 33 -6.779 -18.691 3.034 1.00 4.11 N ATOM 0 H LYS A 33 -0.594 -18.653 1.455 1.00 1.14 H new ATOM 0 HA LYS A 33 -2.313 -17.353 -0.302 1.00 1.14 H new ATOM 0 HB2 LYS A 33 -2.671 -19.619 0.567 1.00 52.33 H new ATOM 0 HB3 LYS A 33 -2.860 -19.003 2.197 1.00 52.33 H new ATOM 0 HG2 LYS A 33 -4.888 -17.730 1.439 1.00 73.32 H new ATOM 0 HG3 LYS A 33 -4.717 -18.456 -0.147 1.00 73.32 H new ATOM 0 HD2 LYS A 33 -6.183 -19.973 0.773 1.00 61.11 H new ATOM 0 HD3 LYS A 33 -4.679 -20.727 1.263 1.00 61.11 H new ATOM 0 HE2 LYS A 33 -6.048 -20.671 3.218 1.00 42.11 H new ATOM 0 HE3 LYS A 33 -4.835 -19.427 3.446 1.00 42.11 H new ATOM 0 HZ1 LYS A 33 -7.262 -18.858 3.940 1.00 4.11 H new ATOM 0 HZ2 LYS A 33 -6.361 -17.739 3.035 1.00 4.11 H new ATOM 0 HZ3 LYS A 33 -7.466 -18.767 2.257 1.00 4.11 H new ATOM 525 N ARG A 34 -2.319 -16.112 2.739 1.00 74.24 N ATOM 526 CA ARG A 34 -2.766 -14.984 3.546 1.00 4.45 C ATOM 527 C ARG A 34 -2.224 -13.670 2.991 1.00 54.43 C ATOM 528 O ARG A 34 -2.933 -12.663 2.946 1.00 31.03 O ATOM 529 CB ARG A 34 -2.316 -15.159 4.998 1.00 34.13 C ATOM 530 CG ARG A 34 -3.125 -16.192 5.765 1.00 32.43 C ATOM 531 CD ARG A 34 -2.441 -16.582 7.066 1.00 4.01 C ATOM 532 NE ARG A 34 -2.519 -15.520 8.065 1.00 2.33 N ATOM 533 CZ ARG A 34 -1.918 -15.578 9.249 1.00 72.23 C ATOM 534 NH1 ARG A 34 -1.199 -16.642 9.579 1.00 42.12 N ATOM 535 NH2 ARG A 34 -2.036 -14.571 10.104 1.00 33.15 N ATOM 0 H ARG A 34 -1.642 -16.720 3.201 1.00 74.24 H new ATOM 0 HA ARG A 34 -3.855 -14.953 3.510 1.00 4.45 H new ATOM 0 HB2 ARG A 34 -1.265 -15.449 5.012 1.00 34.13 H new ATOM 0 HB3 ARG A 34 -2.388 -14.200 5.510 1.00 34.13 H new ATOM 0 HG2 ARG A 34 -4.116 -15.793 5.979 1.00 32.43 H new ATOM 0 HG3 ARG A 34 -3.265 -17.078 5.146 1.00 32.43 H new ATOM 0 HD2 ARG A 34 -2.903 -17.486 7.462 1.00 4.01 H new ATOM 0 HD3 ARG A 34 -1.395 -16.818 6.869 1.00 4.01 H new ATOM 0 HE ARG A 34 -3.065 -14.688 7.842 1.00 2.33 H new ATOM 0 HH11 ARG A 34 -1.106 -17.418 8.924 1.00 42.12 H new ATOM 0 HH12 ARG A 34 -0.739 -16.684 10.488 1.00 42.12 H new ATOM 0 HH21 ARG A 34 -2.588 -13.751 9.853 1.00 33.15 H new ATOM 0 HH22 ARG A 34 -1.574 -14.617 11.012 1.00 33.15 H new ATOM 549 N LEU A 35 -0.965 -13.686 2.568 1.00 10.04 N ATOM 550 CA LEU A 35 -0.328 -12.496 2.016 1.00 41.24 C ATOM 551 C LEU A 35 -1.180 -11.887 0.906 1.00 22.52 C ATOM 552 O LEU A 35 -1.675 -10.768 1.034 1.00 41.45 O ATOM 553 CB LEU A 35 1.061 -12.841 1.476 1.00 4.23 C ATOM 554 CG LEU A 35 1.737 -11.765 0.625 1.00 61.30 C ATOM 555 CD1 LEU A 35 2.112 -10.565 1.480 1.00 14.21 C ATOM 556 CD2 LEU A 35 2.966 -12.331 -0.071 1.00 44.44 C ATOM 0 H LEU A 35 -0.365 -14.510 2.597 1.00 10.04 H new ATOM 0 HA LEU A 35 -0.229 -11.763 2.817 1.00 41.24 H new ATOM 0 HB2 LEU A 35 1.711 -13.069 2.321 1.00 4.23 H new ATOM 0 HB3 LEU A 35 0.982 -13.750 0.880 1.00 4.23 H new ATOM 0 HG LEU A 35 1.031 -11.435 -0.137 1.00 61.30 H new ATOM 0 HD11 LEU A 35 2.592 -9.810 0.857 1.00 14.21 H new ATOM 0 HD12 LEU A 35 1.213 -10.145 1.932 1.00 14.21 H new ATOM 0 HD13 LEU A 35 2.800 -10.878 2.265 1.00 14.21 H new ATOM 0 HD21 LEU A 35 3.435 -11.552 -0.672 1.00 44.44 H new ATOM 0 HD22 LEU A 35 3.675 -12.689 0.676 1.00 44.44 H new ATOM 0 HD23 LEU A 35 2.670 -13.158 -0.716 1.00 44.44 H new ATOM 568 N ARG A 36 -1.348 -12.634 -0.180 1.00 41.15 N ATOM 569 CA ARG A 36 -2.141 -12.169 -1.312 1.00 11.42 C ATOM 570 C ARG A 36 -3.549 -11.783 -0.867 1.00 2.22 C ATOM 571 O ARG A 36 -4.129 -10.824 -1.375 1.00 73.42 O ATOM 572 CB ARG A 36 -2.214 -13.251 -2.390 1.00 73.03 C ATOM 573 CG ARG A 36 -2.759 -14.577 -1.886 1.00 22.51 C ATOM 574 CD ARG A 36 -2.219 -15.746 -2.696 1.00 43.40 C ATOM 575 NE ARG A 36 -3.170 -16.852 -2.763 1.00 11.40 N ATOM 576 CZ ARG A 36 -3.066 -17.859 -3.622 1.00 75.15 C ATOM 577 NH1 ARG A 36 -2.058 -17.900 -4.483 1.00 14.12 N ATOM 578 NH2 ARG A 36 -3.972 -18.829 -3.622 1.00 52.22 N ATOM 0 H ARG A 36 -0.946 -13.564 -0.300 1.00 41.15 H new ATOM 0 HA ARG A 36 -1.654 -11.286 -1.726 1.00 11.42 H new ATOM 0 HB2 ARG A 36 -2.843 -12.896 -3.207 1.00 73.03 H new ATOM 0 HB3 ARG A 36 -1.217 -13.410 -2.801 1.00 73.03 H new ATOM 0 HG2 ARG A 36 -2.492 -14.706 -0.837 1.00 22.51 H new ATOM 0 HG3 ARG A 36 -3.848 -14.568 -1.939 1.00 22.51 H new ATOM 0 HD2 ARG A 36 -1.983 -15.409 -3.705 1.00 43.40 H new ATOM 0 HD3 ARG A 36 -1.287 -16.096 -2.251 1.00 43.40 H new ATOM 0 HE ARG A 36 -3.957 -16.851 -2.114 1.00 11.40 H new ATOM 0 HH11 ARG A 36 -1.360 -17.156 -4.487 1.00 14.12 H new ATOM 0 HH12 ARG A 36 -1.981 -18.675 -5.142 1.00 14.12 H new ATOM 0 HH21 ARG A 36 -4.749 -18.801 -2.962 1.00 52.22 H new ATOM 0 HH22 ARG A 36 -3.891 -19.602 -4.282 1.00 52.22 H new ATOM 592 N GLU A 37 -4.091 -12.537 0.085 1.00 44.43 N ATOM 593 CA GLU A 37 -5.431 -12.274 0.596 1.00 5.43 C ATOM 594 C GLU A 37 -5.519 -10.873 1.196 1.00 23.33 C ATOM 595 O GLU A 37 -6.592 -10.272 1.242 1.00 72.43 O ATOM 596 CB GLU A 37 -5.812 -13.316 1.649 1.00 74.41 C ATOM 597 CG GLU A 37 -6.410 -14.584 1.061 1.00 14.44 C ATOM 598 CD GLU A 37 -7.915 -14.496 0.895 1.00 11.11 C ATOM 599 OE1 GLU A 37 -8.414 -13.399 0.569 1.00 44.44 O ATOM 600 OE2 GLU A 37 -8.594 -15.526 1.091 1.00 10.34 O ATOM 0 H GLU A 37 -3.623 -13.334 0.517 1.00 44.43 H new ATOM 0 HA GLU A 37 -6.130 -12.338 -0.238 1.00 5.43 H new ATOM 0 HB2 GLU A 37 -4.926 -13.577 2.228 1.00 74.41 H new ATOM 0 HB3 GLU A 37 -6.527 -12.875 2.343 1.00 74.41 H new ATOM 0 HG2 GLU A 37 -5.952 -14.782 0.092 1.00 14.44 H new ATOM 0 HG3 GLU A 37 -6.168 -15.429 1.706 1.00 14.44 H new ATOM 607 N ARG A 38 -4.382 -10.360 1.656 1.00 31.41 N ATOM 608 CA ARG A 38 -4.330 -9.032 2.255 1.00 35.21 C ATOM 609 C ARG A 38 -4.241 -7.954 1.179 1.00 4.23 C ATOM 610 O ARG A 38 -4.903 -6.921 1.266 1.00 14.24 O ATOM 611 CB ARG A 38 -3.135 -8.923 3.203 1.00 64.11 C ATOM 612 CG ARG A 38 -3.084 -7.613 3.972 1.00 54.13 C ATOM 613 CD ARG A 38 -3.894 -7.690 5.257 1.00 51.44 C ATOM 614 NE ARG A 38 -3.831 -6.445 6.018 1.00 20.14 N ATOM 615 CZ ARG A 38 -4.229 -6.335 7.281 1.00 72.31 C ATOM 616 NH1 ARG A 38 -4.716 -7.390 7.920 1.00 12.00 N ATOM 617 NH2 ARG A 38 -4.140 -5.169 7.907 1.00 52.31 N ATOM 0 H ARG A 38 -3.485 -10.844 1.625 1.00 31.41 H new ATOM 0 HA ARG A 38 -5.249 -8.880 2.822 1.00 35.21 H new ATOM 0 HB2 ARG A 38 -3.169 -9.750 3.913 1.00 64.11 H new ATOM 0 HB3 ARG A 38 -2.215 -9.033 2.629 1.00 64.11 H new ATOM 0 HG2 ARG A 38 -2.048 -7.368 4.207 1.00 54.13 H new ATOM 0 HG3 ARG A 38 -3.468 -6.807 3.346 1.00 54.13 H new ATOM 0 HD2 ARG A 38 -4.933 -7.917 5.018 1.00 51.44 H new ATOM 0 HD3 ARG A 38 -3.522 -8.510 5.872 1.00 51.44 H new ATOM 0 HE ARG A 38 -3.461 -5.615 5.555 1.00 20.14 H new ATOM 0 HH11 ARG A 38 -4.786 -8.288 7.442 1.00 12.00 H new ATOM 0 HH12 ARG A 38 -5.021 -7.303 8.889 1.00 12.00 H new ATOM 0 HH21 ARG A 38 -3.766 -4.355 7.419 1.00 52.31 H new ATOM 0 HH22 ARG A 38 -4.446 -5.086 8.877 1.00 52.31 H new ATOM 631 N GLU A 39 -3.416 -8.202 0.167 1.00 61.43 N ATOM 632 CA GLU A 39 -3.239 -7.252 -0.925 1.00 0.44 C ATOM 633 C GLU A 39 -4.559 -7.002 -1.648 1.00 12.21 C ATOM 634 O GLU A 39 -4.934 -5.858 -1.900 1.00 55.34 O ATOM 635 CB GLU A 39 -2.192 -7.767 -1.914 1.00 41.54 C ATOM 636 CG GLU A 39 -0.761 -7.483 -1.489 1.00 50.34 C ATOM 637 CD GLU A 39 0.205 -7.478 -2.658 1.00 72.13 C ATOM 638 OE1 GLU A 39 -0.262 -7.541 -3.815 1.00 11.43 O ATOM 639 OE2 GLU A 39 1.428 -7.412 -2.416 1.00 2.40 O ATOM 0 H GLU A 39 -2.860 -9.053 0.081 1.00 61.43 H new ATOM 0 HA GLU A 39 -2.894 -6.310 -0.500 1.00 0.44 H new ATOM 0 HB2 GLU A 39 -2.319 -8.843 -2.037 1.00 41.54 H new ATOM 0 HB3 GLU A 39 -2.370 -7.312 -2.888 1.00 41.54 H new ATOM 0 HG2 GLU A 39 -0.721 -6.517 -0.985 1.00 50.34 H new ATOM 0 HG3 GLU A 39 -0.445 -8.234 -0.765 1.00 50.34 H new