USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=2 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 20:sc= 0.39 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.749 K(o=-0.75,f=-1.4) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.251 X(o=-0.25,f=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0828 X(o=-0.083,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 5.613 -7.870 3.688 1.00 40.22 N ATOM 58 CA THR A 5 6.701 -8.060 4.638 1.00 24.11 C ATOM 59 C THR A 5 6.375 -9.168 5.633 1.00 22.00 C ATOM 60 O THR A 5 7.238 -9.971 5.986 1.00 62.02 O ATOM 61 CB THR A 5 7.005 -6.763 5.412 1.00 35.43 C ATOM 62 OG1 THR A 5 6.907 -5.635 4.536 1.00 74.32 O ATOM 63 CG2 THR A 5 8.394 -6.814 6.029 1.00 1.32 C ATOM 0 HA THR A 5 7.580 -8.343 4.059 1.00 24.11 H new ATOM 0 HB THR A 5 6.273 -6.664 6.213 1.00 35.43 H new ATOM 0 HG1 THR A 5 6.371 -5.875 3.752 1.00 74.32 H new ATOM 0 HG21 THR A 5 8.586 -5.888 6.570 1.00 1.32 H new ATOM 0 HG22 THR A 5 8.455 -7.656 6.718 1.00 1.32 H new ATOM 0 HG23 THR A 5 9.138 -6.935 5.241 1.00 1.32 H new ATOM 71 N GLU A 6 5.124 -9.205 6.081 1.00 22.41 N ATOM 72 CA GLU A 6 4.685 -10.216 7.036 1.00 24.11 C ATOM 73 C GLU A 6 4.840 -11.618 6.454 1.00 24.21 C ATOM 74 O GLU A 6 5.210 -12.558 7.159 1.00 14.44 O ATOM 75 CB GLU A 6 3.228 -9.975 7.434 1.00 75.44 C ATOM 76 CG GLU A 6 3.069 -9.089 8.657 1.00 13.50 C ATOM 77 CD GLU A 6 3.715 -9.681 9.895 1.00 52.54 C ATOM 78 OE1 GLU A 6 3.601 -10.908 10.095 1.00 51.34 O ATOM 79 OE2 GLU A 6 4.335 -8.916 10.663 1.00 53.41 O ATOM 0 H GLU A 6 4.397 -8.547 5.798 1.00 22.41 H new ATOM 0 HA GLU A 6 5.314 -10.138 7.923 1.00 24.11 H new ATOM 0 HB2 GLU A 6 2.702 -9.519 6.595 1.00 75.44 H new ATOM 0 HB3 GLU A 6 2.749 -10.935 7.627 1.00 75.44 H new ATOM 0 HG2 GLU A 6 3.509 -8.113 8.454 1.00 13.50 H new ATOM 0 HG3 GLU A 6 2.008 -8.927 8.848 1.00 13.50 H new ATOM 86 N TYR A 7 4.555 -11.751 5.164 1.00 63.44 N ATOM 87 CA TYR A 7 4.660 -13.038 4.487 1.00 72.54 C ATOM 88 C TYR A 7 6.041 -13.652 4.693 1.00 44.14 C ATOM 89 O TYR A 7 6.179 -14.698 5.326 1.00 4.42 O ATOM 90 CB TYR A 7 4.379 -12.876 2.992 1.00 62.43 C ATOM 91 CG TYR A 7 4.286 -14.189 2.247 1.00 33.13 C ATOM 92 CD1 TYR A 7 3.577 -15.261 2.776 1.00 53.10 C ATOM 93 CD2 TYR A 7 4.907 -14.358 1.016 1.00 30.22 C ATOM 94 CE1 TYR A 7 3.489 -16.462 2.100 1.00 60.51 C ATOM 95 CE2 TYR A 7 4.823 -15.556 0.332 1.00 4.44 C ATOM 96 CZ TYR A 7 4.114 -16.605 0.878 1.00 14.34 C ATOM 97 OH TYR A 7 4.029 -17.800 0.201 1.00 2.40 O ATOM 0 H TYR A 7 4.249 -10.983 4.566 1.00 63.44 H new ATOM 0 HA TYR A 7 3.917 -13.708 4.919 1.00 72.54 H new ATOM 0 HB2 TYR A 7 3.445 -12.328 2.864 1.00 62.43 H new ATOM 0 HB3 TYR A 7 5.168 -12.270 2.546 1.00 62.43 H new ATOM 0 HD1 TYR A 7 3.086 -15.153 3.732 1.00 53.10 H new ATOM 0 HD2 TYR A 7 5.465 -13.539 0.586 1.00 30.22 H new ATOM 0 HE1 TYR A 7 2.934 -17.285 2.525 1.00 60.51 H new ATOM 0 HE2 TYR A 7 5.310 -15.670 -0.625 1.00 4.44 H new ATOM 0 HH TYR A 7 4.523 -17.734 -0.643 1.00 2.40 H new ATOM 107 N GLU A 8 7.061 -12.992 4.152 1.00 2.14 N ATOM 108 CA GLU A 8 8.432 -13.472 4.277 1.00 45.14 C ATOM 109 C GLU A 8 8.799 -13.699 5.740 1.00 31.43 C ATOM 110 O GLU A 8 9.414 -14.707 6.088 1.00 75.31 O ATOM 111 CB GLU A 8 9.405 -12.474 3.645 1.00 0.52 C ATOM 112 CG GLU A 8 9.074 -12.131 2.202 1.00 23.13 C ATOM 113 CD GLU A 8 10.203 -11.398 1.503 1.00 20.52 C ATOM 114 OE1 GLU A 8 10.235 -10.152 1.575 1.00 13.02 O ATOM 115 OE2 GLU A 8 11.054 -12.071 0.884 1.00 11.32 O ATOM 0 H GLU A 8 6.964 -12.125 3.624 1.00 2.14 H new ATOM 0 HA GLU A 8 8.505 -14.424 3.751 1.00 45.14 H new ATOM 0 HB2 GLU A 8 9.407 -11.558 4.236 1.00 0.52 H new ATOM 0 HB3 GLU A 8 10.414 -12.885 3.690 1.00 0.52 H new ATOM 0 HG2 GLU A 8 8.849 -13.048 1.657 1.00 23.13 H new ATOM 0 HG3 GLU A 8 8.175 -11.515 2.176 1.00 23.13 H new ATOM 122 N ALA A 9 8.417 -12.755 6.593 1.00 2.44 N ATOM 123 CA ALA A 9 8.704 -12.852 8.019 1.00 13.33 C ATOM 124 C ALA A 9 8.140 -14.141 8.606 1.00 73.41 C ATOM 125 O ALA A 9 8.623 -14.636 9.625 1.00 43.51 O ATOM 126 CB ALA A 9 8.140 -11.645 8.754 1.00 0.43 C ATOM 0 H ALA A 9 7.908 -11.914 6.322 1.00 2.44 H new ATOM 0 HA ALA A 9 9.786 -12.868 8.146 1.00 13.33 H new ATOM 0 HB1 ALA A 9 8.362 -11.731 9.818 1.00 0.43 H new ATOM 0 HB2 ALA A 9 8.593 -10.735 8.361 1.00 0.43 H new ATOM 0 HB3 ALA A 9 7.060 -11.603 8.610 1.00 0.43 H new ATOM 132 N CYS A 10 7.114 -14.682 7.957 1.00 30.10 N ATOM 133 CA CYS A 10 6.483 -15.914 8.415 1.00 73.05 C ATOM 134 C CYS A 10 7.222 -17.136 7.877 1.00 20.14 C ATOM 135 O CYS A 10 7.439 -18.110 8.599 1.00 40.22 O ATOM 136 CB CYS A 10 5.018 -15.956 7.973 1.00 3.44 C ATOM 137 SG CYS A 10 3.995 -17.141 8.904 1.00 71.11 S ATOM 0 H CYS A 10 6.702 -14.286 7.112 1.00 30.10 H new ATOM 0 HA CYS A 10 6.529 -15.933 9.504 1.00 73.05 H new ATOM 0 HB2 CYS A 10 4.589 -14.960 8.079 1.00 3.44 H new ATOM 0 HB3 CYS A 10 4.976 -16.210 6.914 1.00 3.44 H new ATOM 142 N ARG A 11 7.606 -17.077 6.607 1.00 44.15 N ATOM 143 CA ARG A 11 8.320 -18.178 5.972 1.00 23.42 C ATOM 144 C ARG A 11 9.739 -18.295 6.522 1.00 41.24 C ATOM 145 O ARG A 11 10.313 -19.383 6.562 1.00 45.15 O ATOM 146 CB ARG A 11 8.364 -17.980 4.456 1.00 72.21 C ATOM 147 CG ARG A 11 7.109 -18.457 3.743 1.00 20.21 C ATOM 148 CD ARG A 11 7.372 -18.719 2.268 1.00 34.24 C ATOM 149 NE ARG A 11 7.575 -17.482 1.520 1.00 4.54 N ATOM 150 CZ ARG A 11 7.867 -17.445 0.225 1.00 24.30 C ATOM 151 NH1 ARG A 11 7.989 -18.573 -0.462 1.00 54.44 N ATOM 152 NH2 ARG A 11 8.038 -16.280 -0.385 1.00 42.45 N ATOM 0 H ARG A 11 7.435 -16.278 5.997 1.00 44.15 H new ATOM 0 HA ARG A 11 7.785 -19.101 6.195 1.00 23.42 H new ATOM 0 HB2 ARG A 11 8.514 -16.922 4.240 1.00 72.21 H new ATOM 0 HB3 ARG A 11 9.225 -18.513 4.053 1.00 72.21 H new ATOM 0 HG2 ARG A 11 6.745 -19.369 4.216 1.00 20.21 H new ATOM 0 HG3 ARG A 11 6.324 -17.708 3.846 1.00 20.21 H new ATOM 0 HD2 ARG A 11 8.252 -19.354 2.164 1.00 34.24 H new ATOM 0 HD3 ARG A 11 6.531 -19.267 1.842 1.00 34.24 H new ATOM 0 HE ARG A 11 7.488 -16.597 2.020 1.00 4.54 H new ATOM 0 HH11 ARG A 11 7.858 -19.471 0.004 1.00 54.44 H new ATOM 0 HH12 ARG A 11 8.213 -18.543 -1.457 1.00 54.44 H new ATOM 0 HH21 ARG A 11 7.945 -15.411 0.141 1.00 42.45 H new ATOM 0 HH22 ARG A 11 8.262 -16.253 -1.380 1.00 42.45 H new ATOM 166 N VAL A 12 10.299 -17.166 6.944 1.00 42.41 N ATOM 167 CA VAL A 12 11.650 -17.140 7.491 1.00 22.44 C ATOM 168 C VAL A 12 11.654 -17.538 8.963 1.00 2.12 C ATOM 169 O VAL A 12 12.590 -18.180 9.441 1.00 74.33 O ATOM 170 CB VAL A 12 12.289 -15.747 7.346 1.00 41.53 C ATOM 171 CG1 VAL A 12 13.684 -15.732 7.952 1.00 32.14 C ATOM 172 CG2 VAL A 12 12.331 -15.330 5.883 1.00 34.21 C ATOM 0 H VAL A 12 9.838 -16.257 6.917 1.00 42.41 H new ATOM 0 HA VAL A 12 12.236 -17.861 6.920 1.00 22.44 H new ATOM 0 HB VAL A 12 11.676 -15.028 7.889 1.00 41.53 H new ATOM 0 HG11 VAL A 12 14.119 -14.739 7.840 1.00 32.14 H new ATOM 0 HG12 VAL A 12 13.623 -15.984 9.011 1.00 32.14 H new ATOM 0 HG13 VAL A 12 14.311 -16.463 7.441 1.00 32.14 H new ATOM 0 HG21 VAL A 12 12.786 -14.343 5.799 1.00 34.21 H new ATOM 0 HG22 VAL A 12 12.920 -16.051 5.316 1.00 34.21 H new ATOM 0 HG23 VAL A 12 11.317 -15.297 5.485 1.00 34.21 H new ATOM 182 N ARG A 13 10.602 -17.152 9.678 1.00 40.15 N ATOM 183 CA ARG A 13 10.484 -17.467 11.096 1.00 23.30 C ATOM 184 C ARG A 13 10.004 -18.902 11.296 1.00 52.31 C ATOM 185 O ARG A 13 10.517 -19.626 12.149 1.00 34.43 O ATOM 186 CB ARG A 13 9.520 -16.495 11.778 1.00 33.41 C ATOM 187 CG ARG A 13 10.126 -15.129 12.055 1.00 71.25 C ATOM 188 CD ARG A 13 10.952 -15.134 13.331 1.00 23.50 C ATOM 189 NE ARG A 13 11.691 -13.888 13.510 1.00 43.43 N ATOM 190 CZ ARG A 13 12.276 -13.537 14.650 1.00 41.23 C ATOM 191 NH1 ARG A 13 12.209 -14.335 15.706 1.00 14.13 N ATOM 192 NH2 ARG A 13 12.931 -12.386 14.734 1.00 15.43 N ATOM 0 H ARG A 13 9.819 -16.620 9.298 1.00 40.15 H new ATOM 0 HA ARG A 13 11.471 -17.366 11.548 1.00 23.30 H new ATOM 0 HB2 ARG A 13 8.638 -16.371 11.150 1.00 33.41 H new ATOM 0 HB3 ARG A 13 9.183 -16.931 12.718 1.00 33.41 H new ATOM 0 HG2 ARG A 13 10.754 -14.831 11.215 1.00 71.25 H new ATOM 0 HG3 ARG A 13 9.331 -14.387 12.138 1.00 71.25 H new ATOM 0 HD2 ARG A 13 10.296 -15.292 14.187 1.00 23.50 H new ATOM 0 HD3 ARG A 13 11.651 -15.970 13.307 1.00 23.50 H new ATOM 0 HE ARG A 13 11.762 -13.252 12.716 1.00 43.43 H new ATOM 0 HH11 ARG A 13 11.707 -15.221 15.645 1.00 14.13 H new ATOM 0 HH12 ARG A 13 12.659 -14.063 16.580 1.00 14.13 H new ATOM 0 HH21 ARG A 13 12.986 -11.770 13.923 1.00 15.43 H new ATOM 0 HH22 ARG A 13 13.380 -12.117 15.610 1.00 15.43 H new ATOM 206 N CYS A 14 9.016 -19.305 10.504 1.00 61.22 N ATOM 207 CA CYS A 14 8.465 -20.652 10.593 1.00 12.24 C ATOM 208 C CYS A 14 9.512 -21.695 10.213 1.00 40.40 C ATOM 209 O CYS A 14 9.755 -22.644 10.957 1.00 31.03 O ATOM 210 CB CYS A 14 7.242 -20.786 9.684 1.00 34.33 C ATOM 211 SG CYS A 14 6.199 -22.235 10.050 1.00 64.04 S ATOM 0 H CYS A 14 8.580 -18.718 9.793 1.00 61.22 H new ATOM 0 HA CYS A 14 8.163 -20.826 11.626 1.00 12.24 H new ATOM 0 HB2 CYS A 14 6.636 -19.884 9.772 1.00 34.33 H new ATOM 0 HB3 CYS A 14 7.577 -20.845 8.648 1.00 34.33 H new ATOM 216 N GLN A 15 10.128 -21.509 9.050 1.00 61.40 N ATOM 217 CA GLN A 15 11.149 -22.434 8.571 1.00 74.21 C ATOM 218 C GLN A 15 12.222 -22.657 9.631 1.00 45.42 C ATOM 219 O GLN A 15 12.828 -23.726 9.701 1.00 63.03 O ATOM 220 CB GLN A 15 11.786 -21.903 7.286 1.00 52.31 C ATOM 221 CG GLN A 15 12.734 -20.736 7.514 1.00 34.31 C ATOM 222 CD GLN A 15 13.298 -20.181 6.221 1.00 14.12 C ATOM 223 OE1 GLN A 15 12.884 -20.574 5.130 1.00 32.53 O ATOM 224 NE2 GLN A 15 14.248 -19.261 6.337 1.00 52.44 N ATOM 0 H GLN A 15 9.938 -20.727 8.423 1.00 61.40 H new ATOM 0 HA GLN A 15 10.668 -23.389 8.361 1.00 74.21 H new ATOM 0 HB2 GLN A 15 12.330 -22.712 6.799 1.00 52.31 H new ATOM 0 HB3 GLN A 15 10.997 -21.591 6.601 1.00 52.31 H new ATOM 0 HG2 GLN A 15 12.207 -19.944 8.046 1.00 34.31 H new ATOM 0 HG3 GLN A 15 13.554 -21.059 8.155 1.00 34.31 H new ATOM 0 HE21 GLN A 15 14.561 -18.965 7.262 1.00 52.44 H new ATOM 0 HE22 GLN A 15 14.665 -18.850 5.502 1.00 52.44 H new ATOM 233 N VAL A 16 12.454 -21.639 10.454 1.00 31.23 N ATOM 234 CA VAL A 16 13.454 -21.724 11.512 1.00 44.45 C ATOM 235 C VAL A 16 12.846 -22.260 12.802 1.00 11.14 C ATOM 236 O VAL A 16 13.541 -22.846 13.632 1.00 43.51 O ATOM 237 CB VAL A 16 14.094 -20.350 11.790 1.00 32.41 C ATOM 238 CG1 VAL A 16 15.111 -20.454 12.916 1.00 4.50 C ATOM 239 CG2 VAL A 16 14.737 -19.797 10.528 1.00 45.12 C ATOM 0 H VAL A 16 11.963 -20.746 10.408 1.00 31.23 H new ATOM 0 HA VAL A 16 14.225 -22.412 11.165 1.00 44.45 H new ATOM 0 HB VAL A 16 13.311 -19.659 12.103 1.00 32.41 H new ATOM 0 HG11 VAL A 16 15.553 -19.475 13.099 1.00 4.50 H new ATOM 0 HG12 VAL A 16 14.616 -20.804 13.822 1.00 4.50 H new ATOM 0 HG13 VAL A 16 15.894 -21.159 12.635 1.00 4.50 H new ATOM 0 HG21 VAL A 16 15.184 -18.826 10.743 1.00 45.12 H new ATOM 0 HG22 VAL A 16 15.510 -20.484 10.182 1.00 45.12 H new ATOM 0 HG23 VAL A 16 13.979 -19.684 9.753 1.00 45.12 H new ATOM 249 N ALA A 17 11.543 -22.056 12.965 1.00 32.12 N ATOM 250 CA ALA A 17 10.839 -22.521 14.154 1.00 25.41 C ATOM 251 C ALA A 17 10.800 -24.045 14.208 1.00 42.13 C ATOM 252 O ALA A 17 10.934 -24.641 15.276 1.00 44.41 O ATOM 253 CB ALA A 17 9.428 -21.954 14.189 1.00 43.44 C ATOM 0 H ALA A 17 10.953 -21.572 12.288 1.00 32.12 H new ATOM 0 HA ALA A 17 11.383 -22.166 15.029 1.00 25.41 H new ATOM 0 HB1 ALA A 17 8.915 -22.310 15.082 1.00 43.44 H new ATOM 0 HB2 ALA A 17 9.474 -20.865 14.206 1.00 43.44 H new ATOM 0 HB3 ALA A 17 8.883 -22.280 13.303 1.00 43.44 H new ATOM 259 N GLU A 18 10.615 -24.669 13.048 1.00 13.34 N ATOM 260 CA GLU A 18 10.556 -26.123 12.965 1.00 23.33 C ATOM 261 C GLU A 18 11.175 -26.619 11.661 1.00 30.14 C ATOM 262 O GLU A 18 11.021 -25.995 10.611 1.00 14.22 O ATOM 263 CB GLU A 18 9.108 -26.605 13.071 1.00 53.43 C ATOM 264 CG GLU A 18 8.498 -26.402 14.447 1.00 15.33 C ATOM 265 CD GLU A 18 7.052 -26.854 14.517 1.00 31.01 C ATOM 266 OE1 GLU A 18 6.238 -26.368 13.704 1.00 33.45 O ATOM 267 OE2 GLU A 18 6.735 -27.694 15.385 1.00 21.40 O ATOM 0 H GLU A 18 10.504 -24.190 12.154 1.00 13.34 H new ATOM 0 HA GLU A 18 11.128 -26.532 13.798 1.00 23.33 H new ATOM 0 HB2 GLU A 18 8.503 -26.077 12.333 1.00 53.43 H new ATOM 0 HB3 GLU A 18 9.067 -27.664 12.817 1.00 53.43 H new ATOM 0 HG2 GLU A 18 9.083 -26.952 15.184 1.00 15.33 H new ATOM 0 HG3 GLU A 18 8.558 -25.347 14.715 1.00 15.33 H new ATOM 274 N HIS A 19 11.877 -27.746 11.737 1.00 55.42 N ATOM 275 CA HIS A 19 12.519 -28.326 10.563 1.00 21.10 C ATOM 276 C HIS A 19 11.763 -29.562 10.086 1.00 62.54 C ATOM 277 O HIS A 19 11.895 -30.643 10.659 1.00 3.10 O ATOM 278 CB HIS A 19 13.970 -28.691 10.878 1.00 61.11 C ATOM 279 CG HIS A 19 14.807 -28.925 9.658 1.00 1.02 C ATOM 280 ND1 HIS A 19 15.310 -27.902 8.883 1.00 51.51 N ATOM 281 CD2 HIS A 19 15.230 -30.074 9.082 1.00 25.31 C ATOM 282 CE1 HIS A 19 16.005 -28.411 7.882 1.00 71.23 C ATOM 283 NE2 HIS A 19 15.973 -29.728 7.980 1.00 53.02 N ATOM 0 H HIS A 19 12.015 -28.275 12.598 1.00 55.42 H new ATOM 0 HA HIS A 19 12.504 -27.583 9.766 1.00 21.10 H new ATOM 0 HB2 HIS A 19 14.418 -27.891 11.468 1.00 61.11 H new ATOM 0 HB3 HIS A 19 13.984 -29.589 11.496 1.00 61.11 H new ATOM 0 HD2 HIS A 19 15.022 -31.077 9.425 1.00 25.31 H new ATOM 0 HE1 HIS A 19 16.513 -27.847 7.114 1.00 71.23 H new ATOM 0 HE2 HIS A 19 16.426 -30.381 7.341 1.00 53.02 H new ATOM 291 N GLY A 20 10.970 -29.395 9.032 1.00 72.12 N ATOM 292 CA GLY A 20 10.204 -30.505 8.496 1.00 20.40 C ATOM 293 C GLY A 20 9.508 -30.156 7.195 1.00 4.24 C ATOM 294 O GLY A 20 8.735 -29.200 7.134 1.00 43.32 O ATOM 0 H GLY A 20 10.844 -28.511 8.540 1.00 72.12 H new ATOM 0 HA2 GLY A 20 10.867 -31.355 8.333 1.00 20.40 H new ATOM 0 HA3 GLY A 20 9.461 -30.817 9.230 1.00 20.40 H new ATOM 298 N VAL A 21 9.784 -30.931 6.152 1.00 61.34 N ATOM 299 CA VAL A 21 9.180 -30.698 4.845 1.00 34.44 C ATOM 300 C VAL A 21 7.660 -30.626 4.948 1.00 22.10 C ATOM 301 O VAL A 21 7.022 -29.812 4.282 1.00 11.43 O ATOM 302 CB VAL A 21 9.563 -31.804 3.844 1.00 24.11 C ATOM 303 CG1 VAL A 21 9.193 -33.174 4.393 1.00 52.44 C ATOM 304 CG2 VAL A 21 8.895 -31.560 2.500 1.00 73.33 C ATOM 0 H VAL A 21 10.422 -31.726 6.186 1.00 61.34 H new ATOM 0 HA VAL A 21 9.564 -29.744 4.485 1.00 34.44 H new ATOM 0 HB VAL A 21 10.643 -31.779 3.697 1.00 24.11 H new ATOM 0 HG11 VAL A 21 9.471 -33.942 3.672 1.00 52.44 H new ATOM 0 HG12 VAL A 21 9.724 -33.346 5.329 1.00 52.44 H new ATOM 0 HG13 VAL A 21 8.119 -33.216 4.572 1.00 52.44 H new ATOM 0 HG21 VAL A 21 9.177 -32.351 1.805 1.00 73.33 H new ATOM 0 HG22 VAL A 21 7.812 -31.557 2.627 1.00 73.33 H new ATOM 0 HG23 VAL A 21 9.216 -30.597 2.103 1.00 73.33 H new ATOM 314 N GLU A 22 7.088 -31.484 5.787 1.00 13.52 N ATOM 315 CA GLU A 22 5.642 -31.516 5.976 1.00 22.45 C ATOM 316 C GLU A 22 5.166 -30.286 6.743 1.00 53.21 C ATOM 317 O GLU A 22 4.231 -29.604 6.323 1.00 15.14 O ATOM 318 CB GLU A 22 5.232 -32.787 6.724 1.00 2.22 C ATOM 319 CG GLU A 22 5.413 -34.057 5.910 1.00 20.24 C ATOM 320 CD GLU A 22 4.252 -34.318 4.970 1.00 4.11 C ATOM 321 OE1 GLU A 22 3.828 -33.372 4.274 1.00 63.23 O ATOM 322 OE2 GLU A 22 3.768 -35.469 4.931 1.00 44.42 O ATOM 0 H GLU A 22 7.602 -32.165 6.346 1.00 13.52 H new ATOM 0 HA GLU A 22 5.172 -31.513 4.992 1.00 22.45 H new ATOM 0 HB2 GLU A 22 5.819 -32.865 7.639 1.00 2.22 H new ATOM 0 HB3 GLU A 22 4.187 -32.702 7.022 1.00 2.22 H new ATOM 0 HG2 GLU A 22 6.334 -33.985 5.332 1.00 20.24 H new ATOM 0 HG3 GLU A 22 5.526 -34.904 6.586 1.00 20.24 H new ATOM 329 N ARG A 23 5.815 -30.009 7.869 1.00 64.03 N ATOM 330 CA ARG A 23 5.458 -28.862 8.695 1.00 34.51 C ATOM 331 C ARG A 23 5.606 -27.561 7.913 1.00 54.15 C ATOM 332 O ARG A 23 4.910 -26.582 8.182 1.00 70.05 O ATOM 333 CB ARG A 23 6.332 -28.818 9.949 1.00 23.14 C ATOM 334 CG ARG A 23 5.808 -29.678 11.088 1.00 2.42 C ATOM 335 CD ARG A 23 6.165 -31.142 10.890 1.00 20.53 C ATOM 336 NE ARG A 23 7.588 -31.393 11.102 1.00 1.34 N ATOM 337 CZ ARG A 23 8.161 -32.577 10.919 1.00 4.04 C ATOM 338 NH1 ARG A 23 7.437 -33.614 10.523 1.00 55.25 N ATOM 339 NH2 ARG A 23 9.462 -32.726 11.133 1.00 5.31 N ATOM 0 H ARG A 23 6.591 -30.563 8.230 1.00 64.03 H new ATOM 0 HA ARG A 23 4.415 -28.971 8.991 1.00 34.51 H new ATOM 0 HB2 ARG A 23 7.339 -29.146 9.691 1.00 23.14 H new ATOM 0 HB3 ARG A 23 6.410 -27.786 10.291 1.00 23.14 H new ATOM 0 HG2 ARG A 23 6.223 -29.326 12.032 1.00 2.42 H new ATOM 0 HG3 ARG A 23 4.725 -29.572 11.157 1.00 2.42 H new ATOM 0 HD2 ARG A 23 5.583 -31.753 11.579 1.00 20.53 H new ATOM 0 HD3 ARG A 23 5.889 -31.449 9.881 1.00 20.53 H new ATOM 0 HE ARG A 23 8.174 -30.616 11.407 1.00 1.34 H new ATOM 0 HH11 ARG A 23 6.436 -33.504 10.358 1.00 55.25 H new ATOM 0 HH12 ARG A 23 7.880 -34.522 10.383 1.00 55.25 H new ATOM 0 HH21 ARG A 23 10.023 -31.931 11.438 1.00 5.31 H new ATOM 0 HH22 ARG A 23 9.901 -33.636 10.992 1.00 5.31 H new ATOM 353 N GLN A 24 6.516 -27.559 6.944 1.00 3.24 N ATOM 354 CA GLN A 24 6.756 -26.377 6.124 1.00 32.32 C ATOM 355 C GLN A 24 5.625 -26.172 5.122 1.00 14.22 C ATOM 356 O GLN A 24 5.241 -25.040 4.829 1.00 55.45 O ATOM 357 CB GLN A 24 8.090 -26.505 5.387 1.00 53.55 C ATOM 358 CG GLN A 24 9.074 -25.393 5.713 1.00 22.24 C ATOM 359 CD GLN A 24 10.518 -25.847 5.624 1.00 72.34 C ATOM 360 OE1 GLN A 24 10.948 -26.389 4.605 1.00 30.20 O ATOM 361 NE2 GLN A 24 11.275 -25.628 6.692 1.00 22.01 N ATOM 0 H GLN A 24 7.099 -28.362 6.708 1.00 3.24 H new ATOM 0 HA GLN A 24 6.795 -25.509 6.783 1.00 32.32 H new ATOM 0 HB2 GLN A 24 8.543 -27.464 5.637 1.00 53.55 H new ATOM 0 HB3 GLN A 24 7.903 -26.510 4.313 1.00 53.55 H new ATOM 0 HG2 GLN A 24 8.916 -24.561 5.027 1.00 22.24 H new ATOM 0 HG3 GLN A 24 8.876 -25.020 6.718 1.00 22.24 H new ATOM 0 HE21 GLN A 24 10.877 -25.176 7.515 1.00 22.01 H new ATOM 0 HE22 GLN A 24 12.255 -25.912 6.690 1.00 22.01 H new ATOM 370 N ARG A 25 5.096 -27.274 4.600 1.00 15.33 N ATOM 371 CA ARG A 25 4.009 -27.214 3.630 1.00 43.02 C ATOM 372 C ARG A 25 2.747 -26.634 4.261 1.00 20.35 C ATOM 373 O ARG A 25 2.106 -25.751 3.692 1.00 14.04 O ATOM 374 CB ARG A 25 3.719 -28.608 3.071 1.00 31.21 C ATOM 375 CG ARG A 25 2.952 -28.591 1.759 1.00 12.10 C ATOM 376 CD ARG A 25 3.100 -29.906 1.010 1.00 53.11 C ATOM 377 NE ARG A 25 2.025 -30.108 0.042 1.00 30.41 N ATOM 378 CZ ARG A 25 1.786 -31.269 -0.559 1.00 0.22 C ATOM 379 NH1 ARG A 25 2.542 -32.325 -0.292 1.00 73.12 N ATOM 380 NH2 ARG A 25 0.789 -31.374 -1.428 1.00 60.30 N ATOM 0 H ARG A 25 5.402 -28.219 4.832 1.00 15.33 H new ATOM 0 HA ARG A 25 4.319 -26.560 2.815 1.00 43.02 H new ATOM 0 HB2 ARG A 25 4.662 -29.135 2.924 1.00 31.21 H new ATOM 0 HB3 ARG A 25 3.149 -29.174 3.808 1.00 31.21 H new ATOM 0 HG2 ARG A 25 1.897 -28.400 1.956 1.00 12.10 H new ATOM 0 HG3 ARG A 25 3.313 -27.773 1.136 1.00 12.10 H new ATOM 0 HD2 ARG A 25 4.060 -29.924 0.494 1.00 53.11 H new ATOM 0 HD3 ARG A 25 3.106 -30.731 1.723 1.00 53.11 H new ATOM 0 HE ARG A 25 1.425 -29.315 -0.185 1.00 30.41 H new ATOM 0 HH11 ARG A 25 3.309 -32.247 0.376 1.00 73.12 H new ATOM 0 HH12 ARG A 25 2.357 -33.215 -0.755 1.00 73.12 H new ATOM 0 HH21 ARG A 25 0.206 -30.563 -1.635 1.00 60.30 H new ATOM 0 HH22 ARG A 25 0.606 -32.265 -1.889 1.00 60.30 H new ATOM 394 N ARG A 26 2.397 -27.138 5.440 1.00 34.13 N ATOM 395 CA ARG A 26 1.210 -26.672 6.148 1.00 5.23 C ATOM 396 C ARG A 26 1.359 -25.208 6.552 1.00 54.33 C ATOM 397 O ARG A 26 0.418 -24.422 6.434 1.00 13.04 O ATOM 398 CB ARG A 26 0.960 -27.531 7.389 1.00 4.01 C ATOM 399 CG ARG A 26 -0.506 -27.632 7.775 1.00 54.53 C ATOM 400 CD ARG A 26 -0.674 -28.128 9.202 1.00 13.23 C ATOM 401 NE ARG A 26 -2.080 -28.289 9.564 1.00 70.00 N ATOM 402 CZ ARG A 26 -2.809 -29.346 9.225 1.00 35.21 C ATOM 403 NH1 ARG A 26 -2.269 -30.331 8.521 1.00 43.45 N ATOM 404 NH2 ARG A 26 -4.083 -29.420 9.592 1.00 64.34 N ATOM 0 H ARG A 26 2.918 -27.869 5.925 1.00 34.13 H new ATOM 0 HA ARG A 26 0.357 -26.761 5.475 1.00 5.23 H new ATOM 0 HB2 ARG A 26 1.350 -28.533 7.211 1.00 4.01 H new ATOM 0 HB3 ARG A 26 1.520 -27.115 8.227 1.00 4.01 H new ATOM 0 HG2 ARG A 26 -0.979 -26.656 7.670 1.00 54.53 H new ATOM 0 HG3 ARG A 26 -1.018 -28.309 7.091 1.00 54.53 H new ATOM 0 HD2 ARG A 26 -0.159 -29.082 9.317 1.00 13.23 H new ATOM 0 HD3 ARG A 26 -0.201 -27.425 9.888 1.00 13.23 H new ATOM 0 HE ARG A 26 -2.526 -27.549 10.107 1.00 70.00 H new ATOM 0 HH11 ARG A 26 -1.290 -30.279 8.238 1.00 43.45 H new ATOM 0 HH12 ARG A 26 -2.832 -31.141 8.262 1.00 43.45 H new ATOM 0 HH21 ARG A 26 -4.502 -28.665 10.135 1.00 64.34 H new ATOM 0 HH22 ARG A 26 -4.642 -30.232 9.331 1.00 64.34 H new ATOM 418 N CYS A 27 2.546 -24.848 7.028 1.00 52.32 N ATOM 419 CA CYS A 27 2.818 -23.479 7.450 1.00 60.12 C ATOM 420 C CYS A 27 2.848 -22.536 6.251 1.00 45.14 C ATOM 421 O CYS A 27 2.590 -21.340 6.383 1.00 73.11 O ATOM 422 CB CYS A 27 4.149 -23.410 8.201 1.00 62.02 C ATOM 423 SG CYS A 27 4.490 -21.791 8.962 1.00 1.44 S ATOM 0 H CYS A 27 3.335 -25.486 7.131 1.00 52.32 H new ATOM 0 HA CYS A 27 2.015 -23.164 8.117 1.00 60.12 H new ATOM 0 HB2 CYS A 27 4.155 -24.174 8.979 1.00 62.02 H new ATOM 0 HB3 CYS A 27 4.957 -23.652 7.510 1.00 62.02 H new ATOM 428 N GLN A 28 3.166 -23.084 5.082 1.00 50.30 N ATOM 429 CA GLN A 28 3.231 -22.291 3.860 1.00 75.12 C ATOM 430 C GLN A 28 1.844 -21.804 3.453 1.00 13.11 C ATOM 431 O GLN A 28 1.665 -20.640 3.097 1.00 43.44 O ATOM 432 CB GLN A 28 3.848 -23.112 2.727 1.00 63.05 C ATOM 433 CG GLN A 28 5.354 -22.945 2.606 1.00 64.25 C ATOM 434 CD GLN A 28 5.970 -23.908 1.609 1.00 21.05 C ATOM 435 OE1 GLN A 28 5.687 -23.846 0.413 1.00 62.34 O ATOM 436 NE2 GLN A 28 6.818 -24.805 2.099 1.00 32.12 N ATOM 0 H GLN A 28 3.382 -24.073 4.956 1.00 50.30 H new ATOM 0 HA GLN A 28 3.859 -21.422 4.054 1.00 75.12 H new ATOM 0 HB2 GLN A 28 3.619 -24.166 2.887 1.00 63.05 H new ATOM 0 HB3 GLN A 28 3.382 -22.824 1.785 1.00 63.05 H new ATOM 0 HG2 GLN A 28 5.579 -21.922 2.304 1.00 64.25 H new ATOM 0 HG3 GLN A 28 5.812 -23.097 3.583 1.00 64.25 H new ATOM 0 HE21 GLN A 28 7.024 -24.820 3.098 1.00 32.12 H new ATOM 0 HE22 GLN A 28 7.264 -25.479 1.476 1.00 32.12 H new ATOM 445 N GLN A 29 0.866 -22.703 3.509 1.00 42.40 N ATOM 446 CA GLN A 29 -0.504 -22.363 3.145 1.00 34.41 C ATOM 447 C GLN A 29 -1.141 -21.463 4.199 1.00 24.32 C ATOM 448 O GLN A 29 -2.055 -20.694 3.904 1.00 74.34 O ATOM 449 CB GLN A 29 -1.338 -23.634 2.972 1.00 20.31 C ATOM 450 CG GLN A 29 -1.492 -24.440 4.252 1.00 2.21 C ATOM 451 CD GLN A 29 -2.632 -25.436 4.181 1.00 20.40 C ATOM 452 OE1 GLN A 29 -3.800 -25.056 4.098 1.00 51.24 O ATOM 453 NE2 GLN A 29 -2.298 -26.721 4.213 1.00 35.35 N ATOM 0 H GLN A 29 0.997 -23.671 3.803 1.00 42.40 H new ATOM 0 HA GLN A 29 -0.478 -21.822 2.199 1.00 34.41 H new ATOM 0 HB2 GLN A 29 -2.327 -23.362 2.603 1.00 20.31 H new ATOM 0 HB3 GLN A 29 -0.875 -24.262 2.211 1.00 20.31 H new ATOM 0 HG2 GLN A 29 -0.563 -24.971 4.456 1.00 2.21 H new ATOM 0 HG3 GLN A 29 -1.660 -23.760 5.087 1.00 2.21 H new ATOM 0 HE21 GLN A 29 -1.317 -26.991 4.282 1.00 35.35 H new ATOM 0 HE22 GLN A 29 -3.023 -27.438 4.168 1.00 35.35 H new ATOM 462 N VAL A 30 -0.651 -21.565 5.431 1.00 44.33 N ATOM 463 CA VAL A 30 -1.171 -20.759 6.529 1.00 23.31 C ATOM 464 C VAL A 30 -0.603 -19.345 6.491 1.00 62.14 C ATOM 465 O VAL A 30 -1.338 -18.365 6.614 1.00 73.25 O ATOM 466 CB VAL A 30 -0.845 -21.394 7.894 1.00 31.50 C ATOM 467 CG1 VAL A 30 -1.368 -20.524 9.027 1.00 72.24 C ATOM 468 CG2 VAL A 30 -1.423 -22.799 7.979 1.00 13.01 C ATOM 0 H VAL A 30 0.105 -22.198 5.693 1.00 44.33 H new ATOM 0 HA VAL A 30 -2.253 -20.716 6.405 1.00 23.31 H new ATOM 0 HB VAL A 30 0.238 -21.464 7.993 1.00 31.50 H new ATOM 0 HG11 VAL A 30 -1.128 -20.989 9.983 1.00 72.24 H new ATOM 0 HG12 VAL A 30 -0.902 -19.540 8.975 1.00 72.24 H new ATOM 0 HG13 VAL A 30 -2.449 -20.419 8.936 1.00 72.24 H new ATOM 0 HG21 VAL A 30 -1.183 -23.233 8.950 1.00 13.01 H new ATOM 0 HG22 VAL A 30 -2.505 -22.755 7.858 1.00 13.01 H new ATOM 0 HG23 VAL A 30 -0.995 -23.417 7.190 1.00 13.01 H new ATOM 478 N CYS A 31 0.711 -19.246 6.318 1.00 1.45 N ATOM 479 CA CYS A 31 1.380 -17.951 6.263 1.00 32.33 C ATOM 480 C CYS A 31 0.895 -17.139 5.066 1.00 15.11 C ATOM 481 O CYS A 31 0.632 -15.942 5.181 1.00 34.45 O ATOM 482 CB CYS A 31 2.896 -18.140 6.185 1.00 60.13 C ATOM 483 SG CYS A 31 3.653 -18.729 7.733 1.00 3.44 S ATOM 0 H CYS A 31 1.334 -20.047 6.213 1.00 1.45 H new ATOM 0 HA CYS A 31 1.135 -17.404 7.174 1.00 32.33 H new ATOM 0 HB2 CYS A 31 3.122 -18.850 5.389 1.00 60.13 H new ATOM 0 HB3 CYS A 31 3.356 -17.192 5.906 1.00 60.13 H new ATOM 488 N GLU A 32 0.778 -17.799 3.918 1.00 45.10 N ATOM 489 CA GLU A 32 0.325 -17.138 2.700 1.00 45.41 C ATOM 490 C GLU A 32 -1.140 -16.729 2.816 1.00 52.14 C ATOM 491 O GLU A 32 -1.507 -15.595 2.506 1.00 72.22 O ATOM 492 CB GLU A 32 0.516 -18.058 1.492 1.00 11.14 C ATOM 493 CG GLU A 32 0.054 -17.445 0.181 1.00 11.11 C ATOM 494 CD GLU A 32 0.700 -18.096 -1.027 1.00 14.13 C ATOM 495 OE1 GLU A 32 1.119 -19.267 -0.915 1.00 41.02 O ATOM 496 OE2 GLU A 32 0.786 -17.435 -2.083 1.00 13.05 O ATOM 0 H GLU A 32 0.991 -18.790 3.806 1.00 45.10 H new ATOM 0 HA GLU A 32 0.925 -16.239 2.560 1.00 45.41 H new ATOM 0 HB2 GLU A 32 1.571 -18.320 1.409 1.00 11.14 H new ATOM 0 HB3 GLU A 32 -0.031 -18.985 1.662 1.00 11.14 H new ATOM 0 HG2 GLU A 32 -1.029 -17.537 0.103 1.00 11.11 H new ATOM 0 HG3 GLU A 32 0.284 -16.380 0.181 1.00 11.11 H new ATOM 503 N LYS A 33 -1.975 -17.661 3.263 1.00 24.04 N ATOM 504 CA LYS A 33 -3.400 -17.400 3.421 1.00 34.25 C ATOM 505 C LYS A 33 -3.635 -16.150 4.263 1.00 43.30 C ATOM 506 O LYS A 33 -4.500 -15.332 3.949 1.00 34.55 O ATOM 507 CB LYS A 33 -4.091 -18.602 4.071 1.00 3.30 C ATOM 508 CG LYS A 33 -5.575 -18.391 4.316 1.00 22.13 C ATOM 509 CD LYS A 33 -6.217 -19.620 4.937 1.00 32.22 C ATOM 510 CE LYS A 33 -7.731 -19.484 5.005 1.00 4.12 C ATOM 511 NZ LYS A 33 -8.400 -20.805 5.159 1.00 31.13 N ATOM 0 H LYS A 33 -1.688 -18.605 3.522 1.00 24.04 H new ATOM 0 HA LYS A 33 -3.825 -17.235 2.431 1.00 34.25 H new ATOM 0 HB2 LYS A 33 -3.957 -19.476 3.433 1.00 3.30 H new ATOM 0 HB3 LYS A 33 -3.602 -18.822 5.020 1.00 3.30 H new ATOM 0 HG2 LYS A 33 -5.718 -17.533 4.973 1.00 22.13 H new ATOM 0 HG3 LYS A 33 -6.071 -18.157 3.374 1.00 22.13 H new ATOM 0 HD2 LYS A 33 -5.956 -20.503 4.353 1.00 32.22 H new ATOM 0 HD3 LYS A 33 -5.819 -19.772 5.940 1.00 32.22 H new ATOM 0 HE2 LYS A 33 -8.001 -18.841 5.843 1.00 4.12 H new ATOM 0 HE3 LYS A 33 -8.093 -18.997 4.100 1.00 4.12 H new ATOM 0 HZ1 LYS A 33 -9.430 -20.670 5.201 1.00 31.13 H new ATOM 0 HZ2 LYS A 33 -8.164 -21.411 4.347 1.00 31.13 H new ATOM 0 HZ3 LYS A 33 -8.074 -21.259 6.036 1.00 31.13 H new ATOM 525 N ARG A 34 -2.857 -16.007 5.331 1.00 12.33 N ATOM 526 CA ARG A 34 -2.980 -14.855 6.217 1.00 34.42 C ATOM 527 C ARG A 34 -2.673 -13.560 5.472 1.00 61.14 C ATOM 528 O ARG A 34 -3.376 -12.561 5.625 1.00 55.22 O ATOM 529 CB ARG A 34 -2.039 -15.003 7.414 1.00 34.12 C ATOM 530 CG ARG A 34 -2.640 -15.790 8.568 1.00 40.13 C ATOM 531 CD ARG A 34 -1.624 -16.017 9.676 1.00 63.32 C ATOM 532 NE ARG A 34 -1.371 -14.802 10.445 1.00 13.11 N ATOM 533 CZ ARG A 34 -0.558 -14.752 11.494 1.00 44.52 C ATOM 534 NH1 ARG A 34 0.080 -15.843 11.896 1.00 55.43 N ATOM 535 NH2 ARG A 34 -0.379 -13.608 12.143 1.00 54.25 N ATOM 0 H ARG A 34 -2.135 -16.674 5.604 1.00 12.33 H new ATOM 0 HA ARG A 34 -4.009 -14.812 6.575 1.00 34.42 H new ATOM 0 HB2 ARG A 34 -1.124 -15.496 7.087 1.00 34.12 H new ATOM 0 HB3 ARG A 34 -1.758 -14.012 7.769 1.00 34.12 H new ATOM 0 HG2 ARG A 34 -3.501 -15.253 8.967 1.00 40.13 H new ATOM 0 HG3 ARG A 34 -3.004 -16.751 8.204 1.00 40.13 H new ATOM 0 HD2 ARG A 34 -1.985 -16.800 10.343 1.00 63.32 H new ATOM 0 HD3 ARG A 34 -0.689 -16.373 9.243 1.00 63.32 H new ATOM 0 HE ARG A 34 -1.845 -13.944 10.161 1.00 13.11 H new ATOM 0 HH11 ARG A 34 -0.053 -16.724 11.399 1.00 55.43 H new ATOM 0 HH12 ARG A 34 0.704 -15.801 12.702 1.00 55.43 H new ATOM 0 HH21 ARG A 34 -0.866 -12.766 11.836 1.00 54.25 H new ATOM 0 HH22 ARG A 34 0.246 -13.571 12.949 1.00 54.25 H new ATOM 549 N LEU A 35 -1.618 -13.584 4.665 1.00 62.42 N ATOM 550 CA LEU A 35 -1.216 -12.412 3.895 1.00 30.11 C ATOM 551 C LEU A 35 -2.339 -11.959 2.967 1.00 3.14 C ATOM 552 O LEU A 35 -2.593 -10.763 2.822 1.00 22.03 O ATOM 553 CB LEU A 35 0.042 -12.719 3.080 1.00 33.03 C ATOM 554 CG LEU A 35 0.403 -11.703 1.996 1.00 63.41 C ATOM 555 CD1 LEU A 35 0.805 -10.376 2.620 1.00 32.12 C ATOM 556 CD2 LEU A 35 1.522 -12.240 1.114 1.00 35.12 C ATOM 0 H LEU A 35 -1.025 -14.403 4.527 1.00 62.42 H new ATOM 0 HA LEU A 35 -1.000 -11.605 4.595 1.00 30.11 H new ATOM 0 HB2 LEU A 35 0.884 -12.803 3.767 1.00 33.03 H new ATOM 0 HB3 LEU A 35 -0.083 -13.694 2.609 1.00 33.03 H new ATOM 0 HG LEU A 35 -0.476 -11.537 1.374 1.00 63.41 H new ATOM 0 HD11 LEU A 35 1.058 -9.666 1.833 1.00 32.12 H new ATOM 0 HD12 LEU A 35 -0.025 -9.985 3.209 1.00 32.12 H new ATOM 0 HD13 LEU A 35 1.670 -10.525 3.266 1.00 32.12 H new ATOM 0 HD21 LEU A 35 1.766 -11.504 0.348 1.00 35.12 H new ATOM 0 HD22 LEU A 35 2.404 -12.435 1.724 1.00 35.12 H new ATOM 0 HD23 LEU A 35 1.198 -13.165 0.638 1.00 35.12 H new ATOM 568 N ARG A 36 -3.009 -12.922 2.343 1.00 22.13 N ATOM 569 CA ARG A 36 -4.105 -12.622 1.430 1.00 33.05 C ATOM 570 C ARG A 36 -5.289 -12.019 2.182 1.00 64.02 C ATOM 571 O ARG A 36 -5.792 -10.957 1.816 1.00 23.32 O ATOM 572 CB ARG A 36 -4.546 -13.889 0.695 1.00 33.03 C ATOM 573 CG ARG A 36 -3.454 -14.507 -0.163 1.00 14.42 C ATOM 574 CD ARG A 36 -3.826 -15.911 -0.612 1.00 31.12 C ATOM 575 NE ARG A 36 -4.973 -15.911 -1.515 1.00 75.23 N ATOM 576 CZ ARG A 36 -4.909 -15.525 -2.785 1.00 14.44 C ATOM 577 NH1 ARG A 36 -3.759 -15.109 -3.297 1.00 74.43 N ATOM 578 NH2 ARG A 36 -5.997 -15.553 -3.544 1.00 33.32 N ATOM 0 H ARG A 36 -2.812 -13.917 2.453 1.00 22.13 H new ATOM 0 HA ARG A 36 -3.749 -11.893 0.702 1.00 33.05 H new ATOM 0 HB2 ARG A 36 -4.882 -14.625 1.426 1.00 33.03 H new ATOM 0 HB3 ARG A 36 -5.403 -13.653 0.064 1.00 33.03 H new ATOM 0 HG2 ARG A 36 -3.277 -13.879 -1.036 1.00 14.42 H new ATOM 0 HG3 ARG A 36 -2.521 -14.539 0.400 1.00 14.42 H new ATOM 0 HD2 ARG A 36 -2.972 -16.370 -1.110 1.00 31.12 H new ATOM 0 HD3 ARG A 36 -4.052 -16.523 0.261 1.00 31.12 H new ATOM 0 HE ARG A 36 -5.873 -16.224 -1.151 1.00 75.23 H new ATOM 0 HH11 ARG A 36 -2.921 -15.085 -2.716 1.00 74.43 H new ATOM 0 HH12 ARG A 36 -3.712 -14.813 -4.272 1.00 74.43 H new ATOM 0 HH21 ARG A 36 -6.884 -15.871 -3.153 1.00 33.32 H new ATOM 0 HH22 ARG A 36 -5.947 -15.256 -4.519 1.00 33.32 H new ATOM 592 N GLU A 37 -5.727 -12.705 3.233 1.00 53.32 N ATOM 593 CA GLU A 37 -6.852 -12.237 4.034 1.00 52.30 C ATOM 594 C GLU A 37 -6.636 -10.795 4.485 1.00 13.01 C ATOM 595 O GLU A 37 -7.585 -10.018 4.591 1.00 14.03 O ATOM 596 CB GLU A 37 -7.050 -13.140 5.253 1.00 4.01 C ATOM 597 CG GLU A 37 -7.887 -14.375 4.966 1.00 24.33 C ATOM 598 CD GLU A 37 -8.124 -15.219 6.204 1.00 73.14 C ATOM 599 OE1 GLU A 37 -7.174 -15.894 6.652 1.00 71.42 O ATOM 600 OE2 GLU A 37 -9.260 -15.205 6.723 1.00 4.42 O ATOM 0 H GLU A 37 -5.321 -13.585 3.549 1.00 53.32 H new ATOM 0 HA GLU A 37 -7.747 -12.275 3.414 1.00 52.30 H new ATOM 0 HB2 GLU A 37 -6.074 -13.451 5.626 1.00 4.01 H new ATOM 0 HB3 GLU A 37 -7.526 -12.565 6.047 1.00 4.01 H new ATOM 0 HG2 GLU A 37 -8.847 -14.070 4.549 1.00 24.33 H new ATOM 0 HG3 GLU A 37 -7.388 -14.980 4.208 1.00 24.33 H new ATOM 607 N ARG A 38 -5.382 -10.446 4.750 1.00 43.55 N ATOM 608 CA ARG A 38 -5.041 -9.099 5.191 1.00 44.41 C ATOM 609 C ARG A 38 -5.042 -8.125 4.016 1.00 0.22 C ATOM 610 O ARG A 38 -5.579 -7.022 4.113 1.00 3.22 O ATOM 611 CB ARG A 38 -3.670 -9.093 5.870 1.00 62.20 C ATOM 612 CG ARG A 38 -3.248 -7.725 6.381 1.00 73.14 C ATOM 613 CD ARG A 38 -4.015 -7.338 7.635 1.00 35.13 C ATOM 614 NE ARG A 38 -5.316 -6.751 7.323 1.00 62.33 N ATOM 615 CZ ARG A 38 -6.254 -6.516 8.233 1.00 20.12 C ATOM 616 NH1 ARG A 38 -6.037 -6.816 9.506 1.00 2.13 N ATOM 617 NH2 ARG A 38 -7.412 -5.979 7.871 1.00 72.52 N ATOM 0 H ARG A 38 -4.585 -11.077 4.667 1.00 43.55 H new ATOM 0 HA ARG A 38 -5.796 -8.777 5.908 1.00 44.41 H new ATOM 0 HB2 ARG A 38 -3.684 -9.794 6.704 1.00 62.20 H new ATOM 0 HB3 ARG A 38 -2.923 -9.454 5.163 1.00 62.20 H new ATOM 0 HG2 ARG A 38 -2.179 -7.729 6.594 1.00 73.14 H new ATOM 0 HG3 ARG A 38 -3.416 -6.978 5.605 1.00 73.14 H new ATOM 0 HD2 ARG A 38 -4.156 -8.220 8.260 1.00 35.13 H new ATOM 0 HD3 ARG A 38 -3.426 -6.627 8.215 1.00 35.13 H new ATOM 0 HE ARG A 38 -5.515 -6.508 6.352 1.00 62.33 H new ATOM 0 HH11 ARG A 38 -5.148 -7.228 9.788 1.00 2.13 H new ATOM 0 HH12 ARG A 38 -6.759 -6.634 10.203 1.00 2.13 H new ATOM 0 HH21 ARG A 38 -7.583 -5.746 6.893 1.00 72.52 H new ATOM 0 HH22 ARG A 38 -8.132 -5.799 8.571 1.00 72.52 H new ATOM 631 N GLU A 39 -4.437 -8.541 2.908 1.00 21.31 N ATOM 632 CA GLU A 39 -4.368 -7.705 1.716 1.00 43.32 C ATOM 633 C GLU A 39 -5.765 -7.306 1.249 1.00 62.31 C ATOM 634 O GLU A 39 -5.974 -6.200 0.753 1.00 5.10 O ATOM 635 CB GLU A 39 -3.633 -8.439 0.592 1.00 2.05 C ATOM 636 CG GLU A 39 -2.121 -8.309 0.668 1.00 42.03 C ATOM 637 CD GLU A 39 -1.610 -7.046 0.002 1.00 41.00 C ATOM 638 OE1 GLU A 39 -2.345 -6.037 0.003 1.00 54.50 O ATOM 639 OE2 GLU A 39 -0.476 -7.067 -0.520 1.00 2.30 O ATOM 0 H GLU A 39 -3.988 -9.452 2.811 1.00 21.31 H new ATOM 0 HA GLU A 39 -3.816 -6.800 1.970 1.00 43.32 H new ATOM 0 HB2 GLU A 39 -3.901 -9.495 0.623 1.00 2.05 H new ATOM 0 HB3 GLU A 39 -3.975 -8.052 -0.368 1.00 2.05 H new ATOM 0 HG2 GLU A 39 -1.812 -8.315 1.713 1.00 42.03 H new ATOM 0 HG3 GLU A 39 -1.661 -9.177 0.195 1.00 42.03 H new