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 27:sc= 0.0861 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.257 K(o=-0.26,f=-0.86) USER MOD Single : A 19 HIS : no HD1:sc= -0.0857 X(o=-0.086,f=-0.0079) USER MOD Single : A 24 GLN : amide:sc= -1.85 K(o=-1.8,f=-2.9) USER MOD Single : A 28 GLN : amide:sc= 0.378 X(o=0.38,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc=-0.00246 (180deg=-0.0978) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 5.665 -7.155 4.156 1.00 75.01 N ATOM 58 CA THR A 5 6.981 -7.276 4.769 1.00 43.14 C ATOM 59 C THR A 5 7.005 -8.395 5.804 1.00 44.51 C ATOM 60 O THR A 5 8.036 -9.033 6.016 1.00 35.14 O ATOM 61 CB THR A 5 7.411 -5.959 5.442 1.00 15.14 C ATOM 62 OG1 THR A 5 7.384 -4.890 4.490 1.00 65.12 O ATOM 63 CG2 THR A 5 8.806 -6.084 6.034 1.00 4.32 C ATOM 0 HA THR A 5 7.682 -7.511 3.968 1.00 43.14 H new ATOM 0 HB THR A 5 6.710 -5.743 6.248 1.00 15.14 H new ATOM 0 HG1 THR A 5 6.728 -5.091 3.791 1.00 65.12 H new ATOM 0 HG21 THR A 5 9.088 -5.142 6.504 1.00 4.32 H new ATOM 0 HG22 THR A 5 8.815 -6.878 6.780 1.00 4.32 H new ATOM 0 HG23 THR A 5 9.517 -6.322 5.243 1.00 4.32 H new ATOM 71 N GLU A 6 5.864 -8.627 6.445 1.00 51.55 N ATOM 72 CA GLU A 6 5.756 -9.669 7.458 1.00 32.22 C ATOM 73 C GLU A 6 5.720 -11.052 6.814 1.00 30.23 C ATOM 74 O GLU A 6 6.257 -12.017 7.360 1.00 50.24 O ATOM 75 CB GLU A 6 4.501 -9.457 8.308 1.00 70.43 C ATOM 76 CG GLU A 6 4.558 -10.147 9.661 1.00 45.53 C ATOM 77 CD GLU A 6 3.608 -9.532 10.669 1.00 12.34 C ATOM 78 OE1 GLU A 6 2.386 -9.536 10.411 1.00 12.12 O ATOM 79 OE2 GLU A 6 4.085 -9.046 11.716 1.00 21.42 O ATOM 0 H GLU A 6 5.002 -8.107 6.281 1.00 51.55 H new ATOM 0 HA GLU A 6 6.635 -9.609 8.100 1.00 32.22 H new ATOM 0 HB2 GLU A 6 4.352 -8.388 8.461 1.00 70.43 H new ATOM 0 HB3 GLU A 6 3.634 -9.824 7.759 1.00 70.43 H new ATOM 0 HG2 GLU A 6 4.317 -11.203 9.537 1.00 45.53 H new ATOM 0 HG3 GLU A 6 5.576 -10.096 10.048 1.00 45.53 H new ATOM 86 N TYR A 7 5.083 -11.141 5.652 1.00 42.30 N ATOM 87 CA TYR A 7 4.974 -12.405 4.935 1.00 70.44 C ATOM 88 C TYR A 7 6.349 -13.033 4.724 1.00 14.14 C ATOM 89 O TYR A 7 6.493 -14.255 4.739 1.00 43.32 O ATOM 90 CB TYR A 7 4.286 -12.192 3.585 1.00 64.50 C ATOM 91 CG TYR A 7 4.244 -13.435 2.724 1.00 32.04 C ATOM 92 CD1 TYR A 7 3.248 -14.389 2.896 1.00 1.13 C ATOM 93 CD2 TYR A 7 5.199 -13.656 1.740 1.00 5.34 C ATOM 94 CE1 TYR A 7 3.206 -15.526 2.113 1.00 75.11 C ATOM 95 CE2 TYR A 7 5.164 -14.789 0.952 1.00 72.15 C ATOM 96 CZ TYR A 7 4.165 -15.721 1.142 1.00 62.43 C ATOM 97 OH TYR A 7 4.127 -16.852 0.359 1.00 61.42 O ATOM 0 H TYR A 7 4.634 -10.352 5.187 1.00 42.30 H new ATOM 0 HA TYR A 7 4.373 -13.085 5.539 1.00 70.44 H new ATOM 0 HB2 TYR A 7 3.267 -11.844 3.757 1.00 64.50 H new ATOM 0 HB3 TYR A 7 4.805 -11.402 3.043 1.00 64.50 H new ATOM 0 HD1 TYR A 7 2.494 -14.239 3.655 1.00 1.13 H new ATOM 0 HD2 TYR A 7 5.983 -12.929 1.589 1.00 5.34 H new ATOM 0 HE1 TYR A 7 2.426 -16.258 2.261 1.00 75.11 H new ATOM 0 HE2 TYR A 7 5.914 -14.945 0.191 1.00 72.15 H new ATOM 0 HH TYR A 7 4.873 -16.835 -0.276 1.00 61.42 H new ATOM 107 N GLU A 8 7.355 -12.186 4.530 1.00 71.32 N ATOM 108 CA GLU A 8 8.718 -12.657 4.316 1.00 23.54 C ATOM 109 C GLU A 8 9.341 -13.133 5.626 1.00 51.10 C ATOM 110 O GLU A 8 10.031 -14.151 5.664 1.00 60.03 O ATOM 111 CB GLU A 8 9.575 -11.547 3.705 1.00 64.21 C ATOM 112 CG GLU A 8 9.229 -11.237 2.258 1.00 34.34 C ATOM 113 CD GLU A 8 10.056 -12.042 1.275 1.00 73.21 C ATOM 114 OE1 GLU A 8 11.239 -12.307 1.571 1.00 4.13 O ATOM 115 OE2 GLU A 8 9.518 -12.408 0.208 1.00 2.34 O ATOM 0 H GLU A 8 7.252 -11.171 4.517 1.00 71.32 H new ATOM 0 HA GLU A 8 8.680 -13.499 3.625 1.00 23.54 H new ATOM 0 HB2 GLU A 8 9.459 -10.641 4.300 1.00 64.21 H new ATOM 0 HB3 GLU A 8 10.624 -11.835 3.765 1.00 64.21 H new ATOM 0 HG2 GLU A 8 8.172 -11.441 2.090 1.00 34.34 H new ATOM 0 HG3 GLU A 8 9.383 -10.174 2.071 1.00 34.34 H new ATOM 122 N ALA A 9 9.092 -12.387 6.698 1.00 72.44 N ATOM 123 CA ALA A 9 9.626 -12.733 8.009 1.00 10.52 C ATOM 124 C ALA A 9 9.005 -14.023 8.533 1.00 71.13 C ATOM 125 O ALA A 9 9.492 -14.612 9.498 1.00 4.10 O ATOM 126 CB ALA A 9 9.390 -11.595 8.991 1.00 11.33 C ATOM 0 H ALA A 9 8.524 -11.540 6.684 1.00 72.44 H new ATOM 0 HA ALA A 9 10.699 -12.894 7.906 1.00 10.52 H new ATOM 0 HB1 ALA A 9 9.794 -11.867 9.966 1.00 11.33 H new ATOM 0 HB2 ALA A 9 9.887 -10.694 8.630 1.00 11.33 H new ATOM 0 HB3 ALA A 9 8.320 -11.408 9.081 1.00 11.33 H new ATOM 132 N CYS A 10 7.926 -14.458 7.890 1.00 12.15 N ATOM 133 CA CYS A 10 7.237 -15.678 8.292 1.00 74.34 C ATOM 134 C CYS A 10 7.824 -16.894 7.580 1.00 1.31 C ATOM 135 O CYS A 10 8.144 -17.901 8.212 1.00 73.04 O ATOM 136 CB CYS A 10 5.741 -15.568 7.986 1.00 24.33 C ATOM 137 SG CYS A 10 4.808 -17.105 8.278 1.00 31.13 S ATOM 0 H CYS A 10 7.510 -13.983 7.088 1.00 12.15 H new ATOM 0 HA CYS A 10 7.374 -15.806 9.366 1.00 74.34 H new ATOM 0 HB2 CYS A 10 5.313 -14.774 8.598 1.00 24.33 H new ATOM 0 HB3 CYS A 10 5.615 -15.271 6.945 1.00 24.33 H new ATOM 142 N ARG A 11 7.963 -16.791 6.262 1.00 4.14 N ATOM 143 CA ARG A 11 8.511 -17.881 5.465 1.00 64.33 C ATOM 144 C ARG A 11 9.972 -18.138 5.825 1.00 13.01 C ATOM 145 O ARG A 11 10.493 -19.232 5.607 1.00 41.44 O ATOM 146 CB ARG A 11 8.392 -17.561 3.974 1.00 54.03 C ATOM 147 CG ARG A 11 9.393 -16.524 3.491 1.00 32.21 C ATOM 148 CD ARG A 11 10.514 -17.164 2.688 1.00 61.43 C ATOM 149 NE ARG A 11 10.132 -17.388 1.296 1.00 34.21 N ATOM 150 CZ ARG A 11 10.078 -16.424 0.384 1.00 1.44 C ATOM 151 NH1 ARG A 11 10.381 -15.176 0.716 1.00 64.13 N ATOM 152 NH2 ARG A 11 9.721 -16.706 -0.862 1.00 20.11 N ATOM 0 H ARG A 11 7.704 -15.964 5.724 1.00 4.14 H new ATOM 0 HA ARG A 11 7.937 -18.781 5.684 1.00 64.33 H new ATOM 0 HB2 ARG A 11 8.528 -18.479 3.402 1.00 54.03 H new ATOM 0 HB3 ARG A 11 7.383 -17.204 3.767 1.00 54.03 H new ATOM 0 HG2 ARG A 11 8.882 -15.782 2.877 1.00 32.21 H new ATOM 0 HG3 ARG A 11 9.813 -15.996 4.347 1.00 32.21 H new ATOM 0 HD2 ARG A 11 11.396 -16.524 2.723 1.00 61.43 H new ATOM 0 HD3 ARG A 11 10.791 -18.114 3.145 1.00 61.43 H new ATOM 0 HE ARG A 11 9.894 -18.337 1.009 1.00 34.21 H new ATOM 0 HH11 ARG A 11 10.656 -14.955 1.673 1.00 64.13 H new ATOM 0 HH12 ARG A 11 10.339 -14.437 0.014 1.00 64.13 H new ATOM 0 HH21 ARG A 11 9.487 -17.664 -1.121 1.00 20.11 H new ATOM 0 HH22 ARG A 11 9.680 -15.964 -1.561 1.00 20.11 H new ATOM 166 N VAL A 12 10.627 -17.122 6.378 1.00 71.01 N ATOM 167 CA VAL A 12 12.027 -17.237 6.769 1.00 33.31 C ATOM 168 C VAL A 12 12.159 -17.808 8.176 1.00 32.54 C ATOM 169 O VAL A 12 12.961 -18.710 8.419 1.00 71.45 O ATOM 170 CB VAL A 12 12.740 -15.873 6.711 1.00 32.35 C ATOM 171 CG1 VAL A 12 14.184 -16.006 7.170 1.00 11.35 C ATOM 172 CG2 VAL A 12 12.669 -15.295 5.306 1.00 3.34 C ATOM 0 H VAL A 12 10.210 -16.210 6.565 1.00 71.01 H new ATOM 0 HA VAL A 12 12.499 -17.916 6.059 1.00 33.31 H new ATOM 0 HB VAL A 12 12.231 -15.187 7.387 1.00 32.35 H new ATOM 0 HG11 VAL A 12 14.672 -15.033 7.122 1.00 11.35 H new ATOM 0 HG12 VAL A 12 14.207 -16.374 8.196 1.00 11.35 H new ATOM 0 HG13 VAL A 12 14.709 -16.707 6.521 1.00 11.35 H new ATOM 0 HG21 VAL A 12 13.178 -14.331 5.283 1.00 3.34 H new ATOM 0 HG22 VAL A 12 13.153 -15.977 4.607 1.00 3.34 H new ATOM 0 HG23 VAL A 12 11.626 -15.162 5.020 1.00 3.34 H new ATOM 182 N ARG A 13 11.366 -17.277 9.101 1.00 32.44 N ATOM 183 CA ARG A 13 11.394 -17.734 10.486 1.00 44.23 C ATOM 184 C ARG A 13 10.792 -19.130 10.610 1.00 34.14 C ATOM 185 O ARG A 13 11.198 -19.920 11.464 1.00 51.54 O ATOM 186 CB ARG A 13 10.634 -16.756 11.383 1.00 35.22 C ATOM 187 CG ARG A 13 9.123 -16.871 11.266 1.00 75.42 C ATOM 188 CD ARG A 13 8.554 -17.825 12.305 1.00 1.23 C ATOM 189 NE ARG A 13 8.146 -17.128 13.522 1.00 53.20 N ATOM 190 CZ ARG A 13 6.996 -16.473 13.643 1.00 22.33 C ATOM 191 NH1 ARG A 13 6.145 -16.427 12.627 1.00 24.15 N ATOM 192 NH2 ARG A 13 6.696 -15.864 14.783 1.00 55.31 N ATOM 0 H ARG A 13 10.696 -16.530 8.917 1.00 32.44 H new ATOM 0 HA ARG A 13 12.435 -17.777 10.808 1.00 44.23 H new ATOM 0 HB2 ARG A 13 10.924 -16.927 12.420 1.00 35.22 H new ATOM 0 HB3 ARG A 13 10.933 -15.738 11.132 1.00 35.22 H new ATOM 0 HG2 ARG A 13 8.672 -15.886 11.389 1.00 75.42 H new ATOM 0 HG3 ARG A 13 8.860 -17.220 10.267 1.00 75.42 H new ATOM 0 HD2 ARG A 13 7.697 -18.351 11.884 1.00 1.23 H new ATOM 0 HD3 ARG A 13 9.301 -18.579 12.552 1.00 1.23 H new ATOM 0 HE ARG A 13 8.778 -17.145 14.322 1.00 53.20 H new ATOM 0 HH11 ARG A 13 6.372 -16.895 11.750 1.00 24.15 H new ATOM 0 HH12 ARG A 13 5.263 -15.924 12.723 1.00 24.15 H new ATOM 0 HH21 ARG A 13 7.348 -15.899 15.567 1.00 55.31 H new ATOM 0 HH22 ARG A 13 5.813 -15.361 14.876 1.00 55.31 H new ATOM 206 N CYS A 14 9.820 -19.428 9.754 1.00 11.14 N ATOM 207 CA CYS A 14 9.160 -20.728 9.768 1.00 14.43 C ATOM 208 C CYS A 14 10.054 -21.799 9.151 1.00 50.35 C ATOM 209 O CYS A 14 10.354 -22.811 9.783 1.00 1.44 O ATOM 210 CB CYS A 14 7.832 -20.657 9.011 1.00 43.12 C ATOM 211 SG CYS A 14 6.796 -22.145 9.186 1.00 13.44 S ATOM 0 H CYS A 14 9.472 -18.786 9.042 1.00 11.14 H new ATOM 0 HA CYS A 14 8.965 -20.997 10.806 1.00 14.43 H new ATOM 0 HB2 CYS A 14 7.270 -19.793 9.365 1.00 43.12 H new ATOM 0 HB3 CYS A 14 8.037 -20.493 7.953 1.00 43.12 H new ATOM 216 N GLN A 15 10.476 -21.567 7.912 1.00 73.14 N ATOM 217 CA GLN A 15 11.335 -22.512 7.209 1.00 61.25 C ATOM 218 C GLN A 15 12.554 -22.872 8.052 1.00 14.33 C ATOM 219 O GLN A 15 13.088 -23.976 7.951 1.00 61.12 O ATOM 220 CB GLN A 15 11.783 -21.927 5.868 1.00 31.10 C ATOM 221 CG GLN A 15 12.858 -20.860 5.999 1.00 72.14 C ATOM 222 CD GLN A 15 13.262 -20.272 4.661 1.00 63.40 C ATOM 223 OE1 GLN A 15 12.772 -20.691 3.612 1.00 15.11 O ATOM 224 NE2 GLN A 15 14.162 -19.296 4.691 1.00 61.33 N ATOM 0 H GLN A 15 10.237 -20.733 7.375 1.00 73.14 H new ATOM 0 HA GLN A 15 10.760 -23.420 7.028 1.00 61.25 H new ATOM 0 HB2 GLN A 15 12.157 -22.733 5.236 1.00 31.10 H new ATOM 0 HB3 GLN A 15 10.918 -21.500 5.360 1.00 31.10 H new ATOM 0 HG2 GLN A 15 12.496 -20.062 6.648 1.00 72.14 H new ATOM 0 HG3 GLN A 15 13.735 -21.291 6.482 1.00 72.14 H new ATOM 0 HE21 GLN A 15 14.542 -18.980 5.583 1.00 61.33 H new ATOM 0 HE22 GLN A 15 14.473 -18.863 3.822 1.00 61.33 H new ATOM 233 N VAL A 16 12.989 -21.932 8.885 1.00 13.44 N ATOM 234 CA VAL A 16 14.144 -22.149 9.748 1.00 61.53 C ATOM 235 C VAL A 16 13.723 -22.721 11.097 1.00 71.54 C ATOM 236 O VAL A 16 14.504 -23.396 11.767 1.00 13.14 O ATOM 237 CB VAL A 16 14.927 -20.843 9.978 1.00 33.11 C ATOM 238 CG1 VAL A 16 16.103 -21.083 10.913 1.00 55.42 C ATOM 239 CG2 VAL A 16 15.398 -20.264 8.653 1.00 50.13 C ATOM 0 H VAL A 16 12.559 -21.012 8.980 1.00 13.44 H new ATOM 0 HA VAL A 16 14.789 -22.865 9.239 1.00 61.53 H new ATOM 0 HB VAL A 16 14.262 -20.119 10.448 1.00 33.11 H new ATOM 0 HG11 VAL A 16 16.644 -20.149 11.064 1.00 55.42 H new ATOM 0 HG12 VAL A 16 15.736 -21.449 11.872 1.00 55.42 H new ATOM 0 HG13 VAL A 16 16.772 -21.823 10.474 1.00 55.42 H new ATOM 0 HG21 VAL A 16 15.949 -19.341 8.835 1.00 50.13 H new ATOM 0 HG22 VAL A 16 16.047 -20.982 8.152 1.00 50.13 H new ATOM 0 HG23 VAL A 16 14.535 -20.053 8.021 1.00 50.13 H new ATOM 249 N ALA A 17 12.483 -22.448 11.488 1.00 13.30 N ATOM 250 CA ALA A 17 11.956 -22.937 12.756 1.00 23.20 C ATOM 251 C ALA A 17 11.813 -24.455 12.742 1.00 65.32 C ATOM 252 O ALA A 17 12.107 -25.124 13.732 1.00 71.20 O ATOM 253 CB ALA A 17 10.617 -22.282 13.060 1.00 40.04 C ATOM 0 H ALA A 17 11.824 -21.890 10.945 1.00 13.30 H new ATOM 0 HA ALA A 17 12.664 -22.672 13.541 1.00 23.20 H new ATOM 0 HB1 ALA A 17 10.236 -22.657 14.010 1.00 40.04 H new ATOM 0 HB2 ALA A 17 10.746 -21.201 13.122 1.00 40.04 H new ATOM 0 HB3 ALA A 17 9.908 -22.518 12.266 1.00 40.04 H new ATOM 259 N GLU A 18 11.360 -24.992 11.613 1.00 3.01 N ATOM 260 CA GLU A 18 11.177 -26.432 11.472 1.00 4.22 C ATOM 261 C GLU A 18 11.792 -26.933 10.168 1.00 32.24 C ATOM 262 O GLU A 18 12.012 -26.160 9.235 1.00 21.42 O ATOM 263 CB GLU A 18 9.690 -26.786 11.517 1.00 34.21 C ATOM 264 CG GLU A 18 9.112 -26.813 12.922 1.00 4.43 C ATOM 265 CD GLU A 18 9.326 -28.144 13.616 1.00 74.23 C ATOM 266 OE1 GLU A 18 9.949 -29.038 13.004 1.00 14.54 O ATOM 267 OE2 GLU A 18 8.870 -28.293 14.769 1.00 71.14 O ATOM 0 H GLU A 18 11.113 -24.452 10.784 1.00 3.01 H new ATOM 0 HA GLU A 18 11.684 -26.921 12.304 1.00 4.22 H new ATOM 0 HB2 GLU A 18 9.135 -26.063 10.919 1.00 34.21 H new ATOM 0 HB3 GLU A 18 9.544 -27.762 11.054 1.00 34.21 H new ATOM 0 HG2 GLU A 18 9.570 -26.021 13.514 1.00 4.43 H new ATOM 0 HG3 GLU A 18 8.044 -26.599 12.876 1.00 4.43 H new ATOM 274 N HIS A 19 12.067 -28.232 10.112 1.00 71.51 N ATOM 275 CA HIS A 19 12.656 -28.838 8.923 1.00 70.20 C ATOM 276 C HIS A 19 11.764 -29.951 8.381 1.00 13.12 C ATOM 277 O HIS A 19 12.248 -31.009 7.981 1.00 15.03 O ATOM 278 CB HIS A 19 14.045 -29.392 9.242 1.00 71.11 C ATOM 279 CG HIS A 19 14.057 -30.355 10.389 1.00 11.34 C ATOM 280 ND1 HIS A 19 14.272 -29.967 11.695 1.00 42.31 N ATOM 281 CD2 HIS A 19 13.877 -31.696 10.422 1.00 52.22 C ATOM 282 CE1 HIS A 19 14.226 -31.028 12.481 1.00 52.34 C ATOM 283 NE2 HIS A 19 13.987 -32.090 11.733 1.00 53.23 N ATOM 0 H HIS A 19 11.892 -28.885 10.876 1.00 71.51 H new ATOM 0 HA HIS A 19 12.747 -28.066 8.159 1.00 70.20 H new ATOM 0 HB2 HIS A 19 14.441 -29.889 8.357 1.00 71.11 H new ATOM 0 HB3 HIS A 19 14.715 -28.562 9.468 1.00 71.11 H new ATOM 0 HD2 HIS A 19 13.683 -32.337 9.575 1.00 52.22 H new ATOM 0 HE1 HIS A 19 14.361 -31.027 13.553 1.00 52.34 H new ATOM 0 HE2 HIS A 19 13.898 -33.047 12.074 1.00 53.23 H new ATOM 291 N GLY A 20 10.457 -29.704 8.372 1.00 1.01 N ATOM 292 CA GLY A 20 9.518 -30.694 7.878 1.00 24.55 C ATOM 293 C GLY A 20 8.893 -30.293 6.557 1.00 2.13 C ATOM 294 O GLY A 20 9.238 -29.257 5.988 1.00 32.03 O ATOM 0 H GLY A 20 10.032 -28.836 8.698 1.00 1.01 H new ATOM 0 HA2 GLY A 20 10.031 -31.649 7.759 1.00 24.55 H new ATOM 0 HA3 GLY A 20 8.731 -30.845 8.617 1.00 24.55 H new ATOM 298 N VAL A 21 7.972 -31.115 6.066 1.00 34.52 N ATOM 299 CA VAL A 21 7.297 -30.841 4.803 1.00 21.00 C ATOM 300 C VAL A 21 5.805 -30.612 5.015 1.00 11.23 C ATOM 301 O VAL A 21 5.173 -29.855 4.279 1.00 11.03 O ATOM 302 CB VAL A 21 7.491 -31.995 3.801 1.00 13.22 C ATOM 303 CG1 VAL A 21 6.765 -33.244 4.278 1.00 55.53 C ATOM 304 CG2 VAL A 21 7.011 -31.584 2.417 1.00 35.33 C ATOM 0 H VAL A 21 7.676 -31.977 6.524 1.00 34.52 H new ATOM 0 HA VAL A 21 7.746 -29.936 4.395 1.00 21.00 H new ATOM 0 HB VAL A 21 8.555 -32.225 3.738 1.00 13.22 H new ATOM 0 HG11 VAL A 21 6.913 -34.048 3.558 1.00 55.53 H new ATOM 0 HG12 VAL A 21 7.161 -33.547 5.247 1.00 55.53 H new ATOM 0 HG13 VAL A 21 5.700 -33.032 4.371 1.00 55.53 H new ATOM 0 HG21 VAL A 21 7.155 -32.411 1.721 1.00 35.33 H new ATOM 0 HG22 VAL A 21 5.953 -31.327 2.460 1.00 35.33 H new ATOM 0 HG23 VAL A 21 7.581 -30.720 2.076 1.00 35.33 H new ATOM 314 N GLU A 22 5.249 -31.271 6.027 1.00 14.31 N ATOM 315 CA GLU A 22 3.830 -31.138 6.336 1.00 74.32 C ATOM 316 C GLU A 22 3.541 -29.797 7.003 1.00 52.41 C ATOM 317 O GLU A 22 2.877 -28.935 6.427 1.00 74.05 O ATOM 318 CB GLU A 22 3.374 -32.281 7.245 1.00 21.25 C ATOM 319 CG GLU A 22 3.452 -33.649 6.589 1.00 31.43 C ATOM 320 CD GLU A 22 2.620 -34.691 7.312 1.00 24.32 C ATOM 321 OE1 GLU A 22 1.488 -34.365 7.726 1.00 62.35 O ATOM 322 OE2 GLU A 22 3.103 -35.833 7.464 1.00 33.30 O ATOM 0 H GLU A 22 5.759 -31.901 6.646 1.00 14.31 H new ATOM 0 HA GLU A 22 3.275 -31.185 5.399 1.00 74.32 H new ATOM 0 HB2 GLU A 22 3.987 -32.284 8.146 1.00 21.25 H new ATOM 0 HB3 GLU A 22 2.347 -32.096 7.559 1.00 21.25 H new ATOM 0 HG2 GLU A 22 3.113 -33.572 5.556 1.00 31.43 H new ATOM 0 HG3 GLU A 22 4.492 -33.975 6.560 1.00 31.43 H new ATOM 329 N ARG A 23 4.044 -29.628 8.221 1.00 1.23 N ATOM 330 CA ARG A 23 3.839 -28.393 8.968 1.00 1.32 C ATOM 331 C ARG A 23 4.400 -27.196 8.205 1.00 24.42 C ATOM 332 O ARG A 23 3.931 -26.070 8.366 1.00 33.41 O ATOM 333 CB ARG A 23 4.499 -28.489 10.345 1.00 43.52 C ATOM 334 CG ARG A 23 3.629 -29.163 11.392 1.00 32.52 C ATOM 335 CD ARG A 23 4.443 -29.585 12.606 1.00 53.33 C ATOM 336 NE ARG A 23 3.616 -30.231 13.622 1.00 41.43 N ATOM 337 CZ ARG A 23 4.102 -30.745 14.746 1.00 14.53 C ATOM 338 NH1 ARG A 23 5.402 -30.688 14.998 1.00 42.33 N ATOM 339 NH2 ARG A 23 3.285 -31.316 15.623 1.00 65.35 N ATOM 0 H ARG A 23 4.597 -30.331 8.712 1.00 1.23 H new ATOM 0 HA ARG A 23 2.766 -28.250 9.096 1.00 1.32 H new ATOM 0 HB2 ARG A 23 5.434 -29.041 10.252 1.00 43.52 H new ATOM 0 HB3 ARG A 23 4.753 -27.486 10.687 1.00 43.52 H new ATOM 0 HG2 ARG A 23 2.837 -28.481 11.703 1.00 32.52 H new ATOM 0 HG3 ARG A 23 3.144 -30.037 10.956 1.00 32.52 H new ATOM 0 HD2 ARG A 23 5.233 -30.268 12.293 1.00 53.33 H new ATOM 0 HD3 ARG A 23 4.930 -28.711 13.037 1.00 53.33 H new ATOM 0 HE ARG A 23 2.611 -30.291 13.459 1.00 41.43 H new ATOM 0 HH11 ARG A 23 6.033 -30.248 14.328 1.00 42.33 H new ATOM 0 HH12 ARG A 23 5.772 -31.084 15.862 1.00 42.33 H new ATOM 0 HH21 ARG A 23 2.284 -31.360 15.434 1.00 65.35 H new ATOM 0 HH22 ARG A 23 3.659 -31.711 16.486 1.00 65.35 H new ATOM 353 N GLN A 24 5.408 -27.450 7.376 1.00 54.31 N ATOM 354 CA GLN A 24 6.033 -26.393 6.589 1.00 23.25 C ATOM 355 C GLN A 24 5.079 -25.874 5.519 1.00 43.11 C ATOM 356 O GLN A 24 4.953 -24.666 5.320 1.00 50.44 O ATOM 357 CB GLN A 24 7.319 -26.906 5.938 1.00 31.24 C ATOM 358 CG GLN A 24 8.176 -25.806 5.334 1.00 1.45 C ATOM 359 CD GLN A 24 8.727 -24.855 6.379 1.00 22.43 C ATOM 360 OE1 GLN A 24 8.579 -23.638 6.268 1.00 64.14 O ATOM 361 NE2 GLN A 24 9.367 -25.408 7.403 1.00 0.24 N ATOM 0 H GLN A 24 5.809 -28.377 7.232 1.00 54.31 H new ATOM 0 HA GLN A 24 6.277 -25.570 7.261 1.00 23.25 H new ATOM 0 HB2 GLN A 24 7.905 -27.443 6.684 1.00 31.24 H new ATOM 0 HB3 GLN A 24 7.061 -27.623 5.159 1.00 31.24 H new ATOM 0 HG2 GLN A 24 9.003 -26.255 4.785 1.00 1.45 H new ATOM 0 HG3 GLN A 24 7.583 -25.243 4.613 1.00 1.45 H new ATOM 0 HE21 GLN A 24 9.466 -26.422 7.455 1.00 0.24 H new ATOM 0 HE22 GLN A 24 9.759 -24.819 8.138 1.00 0.24 H new ATOM 370 N ARG A 25 4.410 -26.795 4.832 1.00 3.55 N ATOM 371 CA ARG A 25 3.469 -26.429 3.781 1.00 71.31 C ATOM 372 C ARG A 25 2.320 -25.598 4.344 1.00 31.24 C ATOM 373 O ARG A 25 2.073 -24.478 3.896 1.00 33.53 O ATOM 374 CB ARG A 25 2.919 -27.684 3.101 1.00 71.41 C ATOM 375 CG ARG A 25 2.150 -27.397 1.822 1.00 51.23 C ATOM 376 CD ARG A 25 1.686 -28.680 1.150 1.00 10.12 C ATOM 377 NE ARG A 25 0.686 -28.426 0.117 1.00 51.04 N ATOM 378 CZ ARG A 25 0.306 -29.333 -0.777 1.00 14.35 C ATOM 379 NH1 ARG A 25 0.839 -30.547 -0.762 1.00 52.52 N ATOM 380 NH2 ARG A 25 -0.610 -29.026 -1.686 1.00 74.13 N ATOM 0 H ARG A 25 4.503 -27.799 4.985 1.00 3.55 H new ATOM 0 HA ARG A 25 4.002 -25.828 3.044 1.00 71.31 H new ATOM 0 HB2 ARG A 25 3.747 -28.356 2.874 1.00 71.41 H new ATOM 0 HB3 ARG A 25 2.265 -28.208 3.798 1.00 71.41 H new ATOM 0 HG2 ARG A 25 1.287 -26.771 2.048 1.00 51.23 H new ATOM 0 HG3 ARG A 25 2.782 -26.833 1.135 1.00 51.23 H new ATOM 0 HD2 ARG A 25 2.543 -29.188 0.708 1.00 10.12 H new ATOM 0 HD3 ARG A 25 1.269 -29.352 1.900 1.00 10.12 H new ATOM 0 HE ARG A 25 0.256 -27.502 0.079 1.00 51.04 H new ATOM 0 HH11 ARG A 25 1.542 -30.787 -0.063 1.00 52.52 H new ATOM 0 HH12 ARG A 25 0.546 -31.241 -1.449 1.00 52.52 H new ATOM 0 HH21 ARG A 25 -1.023 -28.093 -1.699 1.00 74.13 H new ATOM 0 HH22 ARG A 25 -0.901 -29.722 -2.372 1.00 74.13 H new ATOM 394 N ARG A 26 1.621 -26.154 5.329 1.00 63.43 N ATOM 395 CA ARG A 26 0.498 -25.466 5.952 1.00 53.40 C ATOM 396 C ARG A 26 0.927 -24.106 6.495 1.00 41.20 C ATOM 397 O ARG A 26 0.167 -23.138 6.449 1.00 74.43 O ATOM 398 CB ARG A 26 -0.087 -26.316 7.081 1.00 24.22 C ATOM 399 CG ARG A 26 -0.579 -27.680 6.624 1.00 0.35 C ATOM 400 CD ARG A 26 -1.303 -28.414 7.742 1.00 3.14 C ATOM 401 NE ARG A 26 -2.335 -29.311 7.230 1.00 40.24 N ATOM 402 CZ ARG A 26 -2.072 -30.460 6.617 1.00 51.43 C ATOM 403 NH1 ARG A 26 -0.817 -30.849 6.442 1.00 70.34 N ATOM 404 NH2 ARG A 26 -3.066 -31.221 6.178 1.00 20.50 N ATOM 0 H ARG A 26 1.814 -27.079 5.712 1.00 63.43 H new ATOM 0 HA ARG A 26 -0.267 -25.310 5.191 1.00 53.40 H new ATOM 0 HB2 ARG A 26 0.671 -26.452 7.852 1.00 24.22 H new ATOM 0 HB3 ARG A 26 -0.915 -25.775 7.540 1.00 24.22 H new ATOM 0 HG2 ARG A 26 -1.249 -27.560 5.773 1.00 0.35 H new ATOM 0 HG3 ARG A 26 0.266 -28.277 6.283 1.00 0.35 H new ATOM 0 HD2 ARG A 26 -0.582 -28.987 8.326 1.00 3.14 H new ATOM 0 HD3 ARG A 26 -1.756 -27.689 8.418 1.00 3.14 H new ATOM 0 HE ARG A 26 -3.311 -29.041 7.349 1.00 40.24 H new ATOM 0 HH11 ARG A 26 -0.051 -30.266 6.778 1.00 70.34 H new ATOM 0 HH12 ARG A 26 -0.618 -31.732 5.971 1.00 70.34 H new ATOM 0 HH21 ARG A 26 -4.033 -30.924 6.311 1.00 20.50 H new ATOM 0 HH22 ARG A 26 -2.864 -32.103 5.707 1.00 20.50 H new ATOM 418 N CYS A 27 2.150 -24.040 7.010 1.00 43.41 N ATOM 419 CA CYS A 27 2.682 -22.800 7.563 1.00 53.31 C ATOM 420 C CYS A 27 2.654 -21.684 6.522 1.00 14.13 C ATOM 421 O CYS A 27 2.250 -20.559 6.816 1.00 43.13 O ATOM 422 CB CYS A 27 4.113 -23.011 8.062 1.00 75.25 C ATOM 423 SG CYS A 27 4.889 -21.514 8.750 1.00 50.12 S ATOM 0 H CYS A 27 2.792 -24.831 7.056 1.00 43.41 H new ATOM 0 HA CYS A 27 2.052 -22.506 8.402 1.00 53.31 H new ATOM 0 HB2 CYS A 27 4.109 -23.789 8.826 1.00 75.25 H new ATOM 0 HB3 CYS A 27 4.724 -23.377 7.237 1.00 75.25 H new ATOM 428 N GLN A 28 3.085 -22.005 5.307 1.00 73.12 N ATOM 429 CA GLN A 28 3.109 -21.030 4.223 1.00 2.21 C ATOM 430 C GLN A 28 1.695 -20.602 3.844 1.00 44.31 C ATOM 431 O GLN A 28 1.468 -19.458 3.450 1.00 4.14 O ATOM 432 CB GLN A 28 3.824 -21.611 3.002 1.00 53.12 C ATOM 433 CG GLN A 28 5.340 -21.558 3.102 1.00 73.24 C ATOM 434 CD GLN A 28 6.020 -22.543 2.172 1.00 24.50 C ATOM 435 OE1 GLN A 28 6.465 -22.181 1.083 1.00 62.15 O ATOM 436 NE2 GLN A 28 6.105 -23.798 2.598 1.00 24.23 N ATOM 0 H GLN A 28 3.422 -22.932 5.048 1.00 73.12 H new ATOM 0 HA GLN A 28 3.654 -20.152 4.570 1.00 2.21 H new ATOM 0 HB2 GLN A 28 3.513 -22.647 2.868 1.00 53.12 H new ATOM 0 HB3 GLN A 28 3.508 -21.066 2.113 1.00 53.12 H new ATOM 0 HG2 GLN A 28 5.681 -20.549 2.869 1.00 73.24 H new ATOM 0 HG3 GLN A 28 5.640 -21.767 4.129 1.00 73.24 H new ATOM 0 HE21 GLN A 28 5.722 -24.055 3.508 1.00 24.23 H new ATOM 0 HE22 GLN A 28 6.553 -24.505 2.015 1.00 24.23 H new ATOM 445 N GLN A 29 0.750 -21.528 3.965 1.00 54.51 N ATOM 446 CA GLN A 29 -0.642 -21.245 3.633 1.00 20.14 C ATOM 447 C GLN A 29 -1.287 -20.364 4.698 1.00 32.21 C ATOM 448 O GLN A 29 -2.126 -19.516 4.392 1.00 23.24 O ATOM 449 CB GLN A 29 -1.428 -22.549 3.488 1.00 34.12 C ATOM 450 CG GLN A 29 -1.299 -23.188 2.115 1.00 54.33 C ATOM 451 CD GLN A 29 -1.923 -24.568 2.052 1.00 54.11 C ATOM 452 OE1 GLN A 29 -1.222 -25.575 1.955 1.00 21.25 O ATOM 453 NE2 GLN A 29 -3.249 -24.621 2.107 1.00 71.55 N ATOM 0 H GLN A 29 0.922 -22.479 4.290 1.00 54.51 H new ATOM 0 HA GLN A 29 -0.662 -20.709 2.684 1.00 20.14 H new ATOM 0 HB2 GLN A 29 -1.084 -23.257 4.243 1.00 34.12 H new ATOM 0 HB3 GLN A 29 -2.481 -22.353 3.691 1.00 34.12 H new ATOM 0 HG2 GLN A 29 -1.773 -22.545 1.373 1.00 54.33 H new ATOM 0 HG3 GLN A 29 -0.244 -23.258 1.849 1.00 54.33 H new ATOM 0 HE21 GLN A 29 -3.791 -23.761 2.187 1.00 71.55 H new ATOM 0 HE22 GLN A 29 -3.725 -25.522 2.069 1.00 71.55 H new ATOM 462 N VAL A 30 -0.891 -20.571 5.950 1.00 11.00 N ATOM 463 CA VAL A 30 -1.430 -19.795 7.060 1.00 32.15 C ATOM 464 C VAL A 30 -1.076 -18.319 6.922 1.00 0.35 C ATOM 465 O VAL A 30 -1.948 -17.451 6.982 1.00 71.42 O ATOM 466 CB VAL A 30 -0.907 -20.313 8.413 1.00 22.03 C ATOM 467 CG1 VAL A 30 -1.466 -19.480 9.557 1.00 72.33 C ATOM 468 CG2 VAL A 30 -1.257 -21.783 8.592 1.00 1.42 C ATOM 0 H VAL A 30 -0.199 -21.270 6.221 1.00 11.00 H new ATOM 0 HA VAL A 30 -2.514 -19.910 7.030 1.00 32.15 H new ATOM 0 HB VAL A 30 0.179 -20.218 8.423 1.00 22.03 H new ATOM 0 HG11 VAL A 30 -1.085 -19.861 10.505 1.00 72.33 H new ATOM 0 HG12 VAL A 30 -1.159 -18.441 9.434 1.00 72.33 H new ATOM 0 HG13 VAL A 30 -2.554 -19.540 9.553 1.00 72.33 H new ATOM 0 HG21 VAL A 30 -0.880 -22.132 9.553 1.00 1.42 H new ATOM 0 HG22 VAL A 30 -2.340 -21.906 8.561 1.00 1.42 H new ATOM 0 HG23 VAL A 30 -0.803 -22.365 7.791 1.00 1.42 H new ATOM 478 N CYS A 31 0.210 -18.039 6.738 1.00 71.35 N ATOM 479 CA CYS A 31 0.681 -16.668 6.591 1.00 44.43 C ATOM 480 C CYS A 31 0.210 -16.069 5.268 1.00 23.14 C ATOM 481 O CYS A 31 -0.123 -14.887 5.195 1.00 11.12 O ATOM 482 CB CYS A 31 2.209 -16.620 6.669 1.00 34.02 C ATOM 483 SG CYS A 31 2.863 -16.503 8.365 1.00 34.45 S ATOM 0 H CYS A 31 0.945 -18.745 6.687 1.00 71.35 H new ATOM 0 HA CYS A 31 0.263 -16.078 7.406 1.00 44.43 H new ATOM 0 HB2 CYS A 31 2.615 -17.514 6.195 1.00 34.02 H new ATOM 0 HB3 CYS A 31 2.565 -15.765 6.094 1.00 34.02 H new ATOM 488 N GLU A 32 0.186 -16.895 4.227 1.00 53.33 N ATOM 489 CA GLU A 32 -0.244 -16.446 2.907 1.00 30.44 C ATOM 490 C GLU A 32 -1.692 -15.966 2.941 1.00 10.10 C ATOM 491 O GLU A 32 -2.024 -14.917 2.388 1.00 65.22 O ATOM 492 CB GLU A 32 -0.094 -17.576 1.886 1.00 24.04 C ATOM 493 CG GLU A 32 -0.611 -17.219 0.503 1.00 3.10 C ATOM 494 CD GLU A 32 -0.627 -18.408 -0.438 1.00 41.55 C ATOM 495 OE1 GLU A 32 0.458 -18.959 -0.717 1.00 70.30 O ATOM 496 OE2 GLU A 32 -1.726 -18.786 -0.897 1.00 4.25 O ATOM 0 H GLU A 32 0.459 -17.877 4.271 1.00 53.33 H new ATOM 0 HA GLU A 32 0.391 -15.611 2.611 1.00 30.44 H new ATOM 0 HB2 GLU A 32 0.958 -17.850 1.812 1.00 24.04 H new ATOM 0 HB3 GLU A 32 -0.627 -18.455 2.248 1.00 24.04 H new ATOM 0 HG2 GLU A 32 -1.620 -16.815 0.589 1.00 3.10 H new ATOM 0 HG3 GLU A 32 0.012 -16.432 0.078 1.00 3.10 H new ATOM 503 N LYS A 33 -2.551 -16.741 3.594 1.00 73.22 N ATOM 504 CA LYS A 33 -3.964 -16.397 3.702 1.00 50.34 C ATOM 505 C LYS A 33 -4.149 -15.093 4.471 1.00 0.21 C ATOM 506 O LYS A 33 -4.960 -14.247 4.092 1.00 22.33 O ATOM 507 CB LYS A 33 -4.733 -17.524 4.394 1.00 15.34 C ATOM 508 CG LYS A 33 -6.206 -17.217 4.602 1.00 55.55 C ATOM 509 CD LYS A 33 -6.897 -18.309 5.401 1.00 61.14 C ATOM 510 CE LYS A 33 -7.423 -19.413 4.496 1.00 31.13 C ATOM 511 NZ LYS A 33 -8.633 -18.983 3.742 1.00 44.43 N ATOM 0 H LYS A 33 -2.293 -17.613 4.057 1.00 73.22 H new ATOM 0 HA LYS A 33 -4.358 -16.263 2.695 1.00 50.34 H new ATOM 0 HB2 LYS A 33 -4.640 -18.433 3.800 1.00 15.34 H new ATOM 0 HB3 LYS A 33 -4.273 -17.726 5.361 1.00 15.34 H new ATOM 0 HG2 LYS A 33 -6.310 -16.264 5.121 1.00 55.55 H new ATOM 0 HG3 LYS A 33 -6.696 -17.108 3.634 1.00 55.55 H new ATOM 0 HD2 LYS A 33 -6.198 -18.731 6.123 1.00 61.14 H new ATOM 0 HD3 LYS A 33 -7.722 -17.879 5.970 1.00 61.14 H new ATOM 0 HE2 LYS A 33 -6.644 -19.709 3.794 1.00 31.13 H new ATOM 0 HE3 LYS A 33 -7.662 -20.291 5.096 1.00 31.13 H new ATOM 0 HZ1 LYS A 33 -9.097 -19.816 3.326 1.00 44.43 H new ATOM 0 HZ2 LYS A 33 -9.293 -18.505 4.388 1.00 44.43 H new ATOM 0 HZ3 LYS A 33 -8.355 -18.327 2.984 1.00 44.43 H new ATOM 525 N ARG A 34 -3.391 -14.936 5.552 1.00 73.14 N ATOM 526 CA ARG A 34 -3.472 -13.735 6.374 1.00 40.23 C ATOM 527 C ARG A 34 -3.094 -12.497 5.566 1.00 52.33 C ATOM 528 O ARG A 34 -3.596 -11.400 5.818 1.00 24.43 O ATOM 529 CB ARG A 34 -2.555 -13.862 7.591 1.00 3.33 C ATOM 530 CG ARG A 34 -3.081 -14.813 8.654 1.00 43.03 C ATOM 531 CD ARG A 34 -2.163 -14.858 9.865 1.00 24.00 C ATOM 532 NE ARG A 34 -2.498 -13.828 10.845 1.00 72.32 N ATOM 533 CZ ARG A 34 -3.577 -13.874 11.619 1.00 25.42 C ATOM 534 NH1 ARG A 34 -4.419 -14.894 11.529 1.00 62.34 N ATOM 535 NH2 ARG A 34 -3.814 -12.899 12.487 1.00 2.00 N ATOM 0 H ARG A 34 -2.714 -15.626 5.878 1.00 73.14 H new ATOM 0 HA ARG A 34 -4.502 -13.626 6.713 1.00 40.23 H new ATOM 0 HB2 ARG A 34 -1.574 -14.205 7.262 1.00 3.33 H new ATOM 0 HB3 ARG A 34 -2.415 -12.876 8.035 1.00 3.33 H new ATOM 0 HG2 ARG A 34 -4.078 -14.499 8.963 1.00 43.03 H new ATOM 0 HG3 ARG A 34 -3.178 -15.814 8.233 1.00 43.03 H new ATOM 0 HD2 ARG A 34 -2.230 -15.840 10.334 1.00 24.00 H new ATOM 0 HD3 ARG A 34 -1.130 -14.728 9.542 1.00 24.00 H new ATOM 0 HE ARG A 34 -1.870 -13.030 10.940 1.00 72.32 H new ATOM 0 HH11 ARG A 34 -4.239 -15.646 10.864 1.00 62.34 H new ATOM 0 HH12 ARG A 34 -5.246 -14.926 12.125 1.00 62.34 H new ATOM 0 HH21 ARG A 34 -3.168 -12.113 12.560 1.00 2.00 H new ATOM 0 HH22 ARG A 34 -4.643 -12.935 13.081 1.00 2.00 H new ATOM 549 N LEU A 35 -2.207 -12.679 4.594 1.00 71.12 N ATOM 550 CA LEU A 35 -1.761 -11.577 3.748 1.00 31.14 C ATOM 551 C LEU A 35 -2.853 -11.169 2.765 1.00 13.41 C ATOM 552 O LEU A 35 -3.293 -10.019 2.753 1.00 0.30 O ATOM 553 CB LEU A 35 -0.495 -11.973 2.986 1.00 11.15 C ATOM 554 CG LEU A 35 0.056 -10.930 2.014 1.00 64.15 C ATOM 555 CD1 LEU A 35 0.599 -9.728 2.771 1.00 40.04 C ATOM 556 CD2 LEU A 35 1.137 -11.541 1.133 1.00 3.25 C ATOM 0 H LEU A 35 -1.782 -13.579 4.372 1.00 71.12 H new ATOM 0 HA LEU A 35 -1.539 -10.725 4.391 1.00 31.14 H new ATOM 0 HB2 LEU A 35 0.283 -12.211 3.712 1.00 11.15 H new ATOM 0 HB3 LEU A 35 -0.701 -12.887 2.429 1.00 11.15 H new ATOM 0 HG LEU A 35 -0.759 -10.592 1.374 1.00 64.15 H new ATOM 0 HD11 LEU A 35 0.987 -8.996 2.062 1.00 40.04 H new ATOM 0 HD12 LEU A 35 -0.201 -9.276 3.358 1.00 40.04 H new ATOM 0 HD13 LEU A 35 1.401 -10.049 3.436 1.00 40.04 H new ATOM 0 HD21 LEU A 35 1.518 -10.784 0.447 1.00 3.25 H new ATOM 0 HD22 LEU A 35 1.951 -11.908 1.758 1.00 3.25 H new ATOM 0 HD23 LEU A 35 0.716 -12.369 0.562 1.00 3.25 H new ATOM 568 N ARG A 36 -3.288 -12.118 1.944 1.00 71.45 N ATOM 569 CA ARG A 36 -4.330 -11.858 0.957 1.00 2.44 C ATOM 570 C ARG A 36 -5.573 -11.274 1.622 1.00 53.33 C ATOM 571 O ARG A 36 -6.257 -10.429 1.045 1.00 75.21 O ATOM 572 CB ARG A 36 -4.692 -13.145 0.214 1.00 11.24 C ATOM 573 CG ARG A 36 -5.055 -14.298 1.135 1.00 22.25 C ATOM 574 CD ARG A 36 -5.279 -15.584 0.356 1.00 75.32 C ATOM 575 NE ARG A 36 -6.310 -15.431 -0.667 1.00 73.14 N ATOM 576 CZ ARG A 36 -6.509 -16.306 -1.647 1.00 50.21 C ATOM 577 NH1 ARG A 36 -5.752 -17.390 -1.736 1.00 23.54 N ATOM 578 NH2 ARG A 36 -7.467 -16.097 -2.541 1.00 15.34 N ATOM 0 H ARG A 36 -2.935 -13.075 1.942 1.00 71.45 H new ATOM 0 HA ARG A 36 -3.945 -11.131 0.242 1.00 2.44 H new ATOM 0 HB2 ARG A 36 -5.531 -12.946 -0.453 1.00 11.24 H new ATOM 0 HB3 ARG A 36 -3.851 -13.442 -0.412 1.00 11.24 H new ATOM 0 HG2 ARG A 36 -4.259 -14.447 1.864 1.00 22.25 H new ATOM 0 HG3 ARG A 36 -5.957 -14.048 1.694 1.00 22.25 H new ATOM 0 HD2 ARG A 36 -4.345 -15.891 -0.114 1.00 75.32 H new ATOM 0 HD3 ARG A 36 -5.566 -16.379 1.044 1.00 75.32 H new ATOM 0 HE ARG A 36 -6.910 -14.607 -0.627 1.00 73.14 H new ATOM 0 HH11 ARG A 36 -5.014 -17.554 -1.051 1.00 23.54 H new ATOM 0 HH12 ARG A 36 -5.907 -18.060 -2.489 1.00 23.54 H new ATOM 0 HH21 ARG A 36 -8.052 -15.264 -2.476 1.00 15.34 H new ATOM 0 HH22 ARG A 36 -7.619 -16.770 -3.293 1.00 15.34 H new ATOM 592 N GLU A 37 -5.859 -11.731 2.837 1.00 43.20 N ATOM 593 CA GLU A 37 -7.021 -11.254 3.578 1.00 25.31 C ATOM 594 C GLU A 37 -6.849 -9.792 3.977 1.00 3.55 C ATOM 595 O GLU A 37 -7.746 -8.973 3.777 1.00 41.23 O ATOM 596 CB GLU A 37 -7.244 -12.112 4.825 1.00 15.04 C ATOM 597 CG GLU A 37 -7.751 -13.511 4.519 1.00 74.21 C ATOM 598 CD GLU A 37 -9.233 -13.537 4.196 1.00 21.34 C ATOM 599 OE1 GLU A 37 -9.837 -12.450 4.091 1.00 11.34 O ATOM 600 OE2 GLU A 37 -9.788 -14.646 4.049 1.00 63.52 O ATOM 0 H GLU A 37 -5.303 -12.430 3.329 1.00 43.20 H new ATOM 0 HA GLU A 37 -7.893 -11.335 2.929 1.00 25.31 H new ATOM 0 HB2 GLU A 37 -6.307 -12.187 5.376 1.00 15.04 H new ATOM 0 HB3 GLU A 37 -7.959 -11.610 5.478 1.00 15.04 H new ATOM 0 HG2 GLU A 37 -7.192 -13.920 3.677 1.00 74.21 H new ATOM 0 HG3 GLU A 37 -7.558 -14.159 5.374 1.00 74.21 H new ATOM 607 N ARG A 38 -5.690 -9.471 4.544 1.00 31.34 N ATOM 608 CA ARG A 38 -5.401 -8.108 4.974 1.00 64.51 C ATOM 609 C ARG A 38 -5.338 -7.163 3.778 1.00 70.23 C ATOM 610 O ARG A 38 -5.919 -6.079 3.801 1.00 52.10 O ATOM 611 CB ARG A 38 -4.079 -8.063 5.743 1.00 60.31 C ATOM 612 CG ARG A 38 -3.669 -6.663 6.168 1.00 41.35 C ATOM 613 CD ARG A 38 -4.643 -6.080 7.180 1.00 42.14 C ATOM 614 NE ARG A 38 -4.394 -4.662 7.425 1.00 51.23 N ATOM 615 CZ ARG A 38 -5.139 -3.914 8.231 1.00 2.32 C ATOM 616 NH1 ARG A 38 -6.173 -4.446 8.867 1.00 32.13 N ATOM 617 NH2 ARG A 38 -4.849 -2.630 8.403 1.00 30.31 N ATOM 0 H ARG A 38 -4.936 -10.136 4.716 1.00 31.34 H new ATOM 0 HA ARG A 38 -6.207 -7.782 5.631 1.00 64.51 H new ATOM 0 HB2 ARG A 38 -4.162 -8.693 6.629 1.00 60.31 H new ATOM 0 HB3 ARG A 38 -3.292 -8.490 5.121 1.00 60.31 H new ATOM 0 HG2 ARG A 38 -2.668 -6.691 6.599 1.00 41.35 H new ATOM 0 HG3 ARG A 38 -3.621 -6.015 5.293 1.00 41.35 H new ATOM 0 HD2 ARG A 38 -5.663 -6.212 6.819 1.00 42.14 H new ATOM 0 HD3 ARG A 38 -4.563 -6.629 8.118 1.00 42.14 H new ATOM 0 HE ARG A 38 -3.605 -4.222 6.951 1.00 51.23 H new ATOM 0 HH11 ARG A 38 -6.398 -5.432 8.738 1.00 32.13 H new ATOM 0 HH12 ARG A 38 -6.743 -3.869 9.485 1.00 32.13 H new ATOM 0 HH21 ARG A 38 -4.054 -2.217 7.916 1.00 30.31 H new ATOM 0 HH22 ARG A 38 -5.422 -2.056 9.022 1.00 30.31 H new ATOM 631 N GLU A 39 -4.628 -7.583 2.735 1.00 55.22 N ATOM 632 CA GLU A 39 -4.489 -6.772 1.531 1.00 73.45 C ATOM 633 C GLU A 39 -5.856 -6.436 0.940 1.00 23.30 C ATOM 634 O GLU A 39 -6.110 -5.300 0.544 1.00 15.33 O ATOM 635 CB GLU A 39 -3.639 -7.505 0.491 1.00 23.52 C ATOM 636 CG GLU A 39 -2.143 -7.366 0.720 1.00 11.45 C ATOM 637 CD GLU A 39 -1.560 -6.142 0.040 1.00 75.31 C ATOM 638 OE1 GLU A 39 -1.806 -5.965 -1.172 1.00 22.01 O ATOM 639 OE2 GLU A 39 -0.860 -5.363 0.718 1.00 5.31 O ATOM 0 H GLU A 39 -4.141 -8.479 2.700 1.00 55.22 H new ATOM 0 HA GLU A 39 -3.992 -5.842 1.806 1.00 73.45 H new ATOM 0 HB2 GLU A 39 -3.902 -8.563 0.499 1.00 23.52 H new ATOM 0 HB3 GLU A 39 -3.883 -7.123 -0.500 1.00 23.52 H new ATOM 0 HG2 GLU A 39 -1.947 -7.310 1.791 1.00 11.45 H new ATOM 0 HG3 GLU A 39 -1.638 -8.258 0.349 1.00 11.45 H new