USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 278 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 Set 1.1: A 16 HIS : no HE2:sc= -0.371 K(o=1,f=-0.073) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -176:sc= 1.4 (180deg=1.28) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 158:sc= 1.12 (180deg=0.76) USER MOD Single : A 34 ASN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.961 -2.223 5.954 1.00 0.00 N ATOM 11 CA ILE A 2 -5.208 -2.448 4.735 1.00 0.00 C ATOM 12 C ILE A 2 -4.828 -3.911 4.574 1.00 0.00 C ATOM 13 O ILE A 2 -4.088 -4.493 5.385 1.00 0.00 O ATOM 14 CB ILE A 2 -3.985 -1.508 4.604 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.171 -1.465 5.914 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.438 -0.124 4.176 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.978 -0.534 5.890 1.00 0.00 C ATOM 0 HA ILE A 2 -5.871 -2.193 3.908 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.322 -1.901 3.833 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.832 -1.164 6.726 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.823 -2.472 6.142 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.571 0.531 4.086 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.945 -0.189 3.213 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.123 0.281 4.921 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.468 -0.571 6.853 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.290 -0.844 5.103 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.315 0.484 5.697 1.00 0.00 H new ATOM 29 N THR A 3 -5.333 -4.480 3.533 1.00 0.00 N ATOM 30 CA THR A 3 -5.219 -5.876 3.262 1.00 0.00 C ATOM 31 C THR A 3 -4.589 -6.046 1.887 1.00 0.00 C ATOM 32 O THR A 3 -4.727 -5.169 1.031 1.00 0.00 O ATOM 33 CB THR A 3 -6.640 -6.481 3.251 1.00 0.00 C ATOM 34 OG1 THR A 3 -7.341 -6.083 4.461 1.00 0.00 O ATOM 35 CG2 THR A 3 -6.609 -8.008 3.173 1.00 0.00 C ATOM 0 H THR A 3 -5.855 -3.970 2.821 1.00 0.00 H new ATOM 0 HA THR A 3 -4.607 -6.372 4.015 1.00 0.00 H new ATOM 0 HB THR A 3 -7.154 -6.107 2.366 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.244 -6.464 4.456 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.629 -8.393 3.168 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.100 -8.315 2.259 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.076 -8.406 4.036 1.00 0.00 H new ATOM 43 N CYS A 4 -3.901 -7.131 1.686 1.00 0.00 N ATOM 44 CA CYS A 4 -3.273 -7.392 0.424 1.00 0.00 C ATOM 45 C CYS A 4 -3.798 -8.661 -0.199 1.00 0.00 C ATOM 46 O CYS A 4 -3.390 -9.772 0.171 1.00 0.00 O ATOM 47 CB CYS A 4 -1.771 -7.481 0.585 1.00 0.00 C ATOM 48 SG CYS A 4 -1.029 -5.991 1.292 1.00 0.00 S ATOM 0 H CYS A 4 -3.759 -7.857 2.388 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.512 -6.561 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.532 -8.333 1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.320 -7.674 -0.389 1.00 0.00 H new ATOM 53 N ASP A 5 -4.712 -8.512 -1.110 1.00 0.00 N ATOM 54 CA ASP A 5 -5.227 -9.643 -1.853 1.00 0.00 C ATOM 55 C ASP A 5 -4.360 -9.766 -3.067 1.00 0.00 C ATOM 56 O ASP A 5 -4.031 -10.854 -3.534 1.00 0.00 O ATOM 57 CB ASP A 5 -6.683 -9.422 -2.272 1.00 0.00 C ATOM 58 CG ASP A 5 -7.295 -10.644 -2.920 1.00 0.00 C ATOM 59 OD1 ASP A 5 -7.764 -11.536 -2.186 1.00 0.00 O ATOM 60 OD2 ASP A 5 -7.343 -10.729 -4.160 1.00 0.00 O ATOM 0 H ASP A 5 -5.125 -7.615 -1.364 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.210 -10.545 -1.242 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.271 -9.147 -1.396 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.734 -8.583 -2.966 1.00 0.00 H new ATOM 65 N LEU A 6 -3.951 -8.623 -3.538 1.00 0.00 N ATOM 66 CA LEU A 6 -3.067 -8.504 -4.610 1.00 0.00 C ATOM 67 C LEU A 6 -1.729 -8.118 -4.020 1.00 0.00 C ATOM 68 O LEU A 6 -1.661 -7.473 -2.973 1.00 0.00 O ATOM 69 CB LEU A 6 -3.559 -7.409 -5.563 1.00 0.00 C ATOM 70 CG LEU A 6 -4.978 -7.571 -6.117 1.00 0.00 C ATOM 71 CD1 LEU A 6 -5.319 -6.432 -7.048 1.00 0.00 C ATOM 72 CD2 LEU A 6 -5.130 -8.891 -6.831 1.00 0.00 C ATOM 0 H LEU A 6 -4.249 -7.726 -3.155 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.993 -9.434 -5.175 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.503 -6.453 -5.042 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.869 -7.354 -6.405 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.671 -7.554 -5.276 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.331 -6.565 -7.431 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.258 -5.488 -6.506 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.615 -6.419 -7.880 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.146 -8.982 -7.215 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.423 -8.940 -7.659 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.931 -9.706 -6.135 1.00 0.00 H new ATOM 84 N ILE A 7 -0.698 -8.525 -4.632 1.00 0.00 N ATOM 85 CA ILE A 7 0.614 -8.189 -4.186 1.00 0.00 C ATOM 86 C ILE A 7 1.203 -7.206 -5.160 1.00 0.00 C ATOM 87 O ILE A 7 1.355 -7.503 -6.340 1.00 0.00 O ATOM 88 CB ILE A 7 1.523 -9.439 -4.041 1.00 0.00 C ATOM 89 CG1 ILE A 7 0.913 -10.417 -3.025 1.00 0.00 C ATOM 90 CG2 ILE A 7 2.932 -9.036 -3.615 1.00 0.00 C ATOM 91 CD1 ILE A 7 1.738 -11.663 -2.795 1.00 0.00 C ATOM 0 H ILE A 7 -0.724 -9.109 -5.468 1.00 0.00 H new ATOM 0 HA ILE A 7 0.549 -7.745 -3.193 1.00 0.00 H new ATOM 0 HB ILE A 7 1.591 -9.934 -5.010 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.781 -9.901 -2.074 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.079 -10.710 -3.369 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.552 -9.927 -3.519 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.363 -8.373 -4.365 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.888 -8.520 -2.656 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.239 -12.300 -2.065 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.849 -12.205 -3.734 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.722 -11.383 -2.419 1.00 0.00 H new ATOM 103 N GLY A 8 1.425 -6.002 -4.699 1.00 0.00 N ATOM 104 CA GLY A 8 1.987 -4.959 -5.551 1.00 0.00 C ATOM 105 C GLY A 8 0.918 -4.267 -6.389 1.00 0.00 C ATOM 106 O GLY A 8 0.893 -3.056 -6.494 1.00 0.00 O ATOM 0 H GLY A 8 1.229 -5.710 -3.742 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.496 -4.221 -4.932 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.738 -5.395 -6.210 1.00 0.00 H new ATOM 110 N ASN A 9 -0.019 -5.044 -6.900 1.00 0.00 N ATOM 111 CA ASN A 9 -1.105 -4.537 -7.775 1.00 0.00 C ATOM 112 C ASN A 9 -2.258 -4.068 -6.922 1.00 0.00 C ATOM 113 O ASN A 9 -3.334 -3.685 -7.413 1.00 0.00 O ATOM 114 CB ASN A 9 -1.607 -5.644 -8.722 1.00 0.00 C ATOM 115 CG ASN A 9 -0.550 -6.148 -9.694 1.00 0.00 C ATOM 116 OD1 ASN A 9 -0.379 -5.599 -10.783 1.00 0.00 O ATOM 117 ND2 ASN A 9 0.139 -7.209 -9.337 1.00 0.00 N ATOM 0 H ASN A 9 -0.065 -6.049 -6.731 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.711 -3.713 -8.369 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.968 -6.482 -8.126 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.458 -5.266 -9.289 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.838 -7.600 -9.969 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.025 -7.642 -8.428 1.00 0.00 H new ATOM 124 N GLU A 10 -2.000 -4.049 -5.657 1.00 0.00 N ATOM 125 CA GLU A 10 -2.954 -3.772 -4.648 1.00 0.00 C ATOM 126 C GLU A 10 -3.113 -2.253 -4.458 1.00 0.00 C ATOM 127 O GLU A 10 -2.684 -1.667 -3.456 1.00 0.00 O ATOM 128 CB GLU A 10 -2.500 -4.486 -3.381 1.00 0.00 C ATOM 129 CG GLU A 10 -3.449 -4.425 -2.232 1.00 0.00 C ATOM 130 CD GLU A 10 -4.793 -5.014 -2.559 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.744 -4.235 -2.836 1.00 0.00 O ATOM 132 OE2 GLU A 10 -4.937 -6.247 -2.561 1.00 0.00 O ATOM 0 H GLU A 10 -1.069 -4.237 -5.285 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.942 -4.139 -4.924 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.316 -5.533 -3.622 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.548 -4.059 -3.066 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.020 -4.957 -1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.576 -3.387 -1.926 1.00 0.00 H new ATOM 139 N ARG A 11 -3.713 -1.633 -5.455 1.00 0.00 N ATOM 140 CA ARG A 11 -3.935 -0.184 -5.502 1.00 0.00 C ATOM 141 C ARG A 11 -4.796 0.283 -4.335 1.00 0.00 C ATOM 142 O ARG A 11 -4.637 1.405 -3.845 1.00 0.00 O ATOM 143 CB ARG A 11 -4.583 0.223 -6.826 1.00 0.00 C ATOM 144 CG ARG A 11 -4.748 1.731 -6.997 1.00 0.00 C ATOM 145 CD ARG A 11 -5.393 2.071 -8.322 1.00 0.00 C ATOM 146 NE ARG A 11 -4.605 1.579 -9.454 1.00 0.00 N ATOM 147 CZ ARG A 11 -5.031 1.508 -10.719 1.00 0.00 C ATOM 148 NH1 ARG A 11 -6.272 1.879 -11.029 1.00 0.00 N ATOM 149 NH2 ARG A 11 -4.221 1.047 -11.668 1.00 0.00 N ATOM 0 H ARG A 11 -4.070 -2.123 -6.275 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.961 0.299 -5.423 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.979 -0.162 -7.648 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.562 -0.250 -6.901 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.356 2.126 -6.183 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.773 2.215 -6.931 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.393 1.639 -8.361 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.509 3.152 -8.403 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.654 1.265 -9.262 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.900 2.218 -10.300 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.594 1.824 -11.995 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.275 0.748 -11.430 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.546 0.993 -12.633 1.00 0.00 H new ATOM 163 N LEU A 12 -5.679 -0.588 -3.875 1.00 0.00 N ATOM 164 CA LEU A 12 -6.540 -0.289 -2.740 1.00 0.00 C ATOM 165 C LEU A 12 -5.707 -0.110 -1.470 1.00 0.00 C ATOM 166 O LEU A 12 -6.132 0.541 -0.523 1.00 0.00 O ATOM 167 CB LEU A 12 -7.608 -1.370 -2.556 1.00 0.00 C ATOM 168 CG LEU A 12 -8.598 -1.555 -3.714 1.00 0.00 C ATOM 169 CD1 LEU A 12 -9.570 -2.677 -3.408 1.00 0.00 C ATOM 170 CD2 LEU A 12 -9.349 -0.263 -4.001 1.00 0.00 C ATOM 0 H LEU A 12 -5.820 -1.516 -4.274 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.058 0.649 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.105 -2.321 -2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.176 -1.139 -1.655 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.030 -1.821 -4.605 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.264 -2.794 -4.240 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.019 -3.606 -3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.127 -2.439 -2.502 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.044 -0.422 -4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.903 0.041 -3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.639 0.519 -4.270 1.00 0.00 H new ATOM 182 N CYS A 13 -4.532 -0.691 -1.450 1.00 0.00 N ATOM 183 CA CYS A 13 -3.628 -0.466 -0.362 1.00 0.00 C ATOM 184 C CYS A 13 -2.764 0.776 -0.654 1.00 0.00 C ATOM 185 O CYS A 13 -2.638 1.673 0.187 1.00 0.00 O ATOM 186 CB CYS A 13 -2.775 -1.706 -0.076 1.00 0.00 C ATOM 187 SG CYS A 13 -1.498 -1.424 1.175 1.00 0.00 S ATOM 0 H CYS A 13 -4.185 -1.320 -2.174 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.205 -0.276 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.424 -2.517 0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.301 -2.034 -1.001 1.00 0.00 H new ATOM 192 N VAL A 14 -2.236 0.854 -1.894 1.00 0.00 N ATOM 193 CA VAL A 14 -1.362 1.967 -2.347 1.00 0.00 C ATOM 194 C VAL A 14 -2.005 3.345 -2.077 1.00 0.00 C ATOM 195 O VAL A 14 -1.332 4.284 -1.609 1.00 0.00 O ATOM 196 CB VAL A 14 -1.050 1.865 -3.872 1.00 0.00 C ATOM 197 CG1 VAL A 14 -0.085 2.961 -4.319 1.00 0.00 C ATOM 198 CG2 VAL A 14 -0.503 0.496 -4.242 1.00 0.00 C ATOM 0 H VAL A 14 -2.401 0.149 -2.612 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.438 1.878 -1.775 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.994 2.005 -4.398 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.111 2.860 -5.387 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.527 3.938 -4.122 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.851 2.868 -3.768 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.298 0.463 -5.312 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.418 0.311 -3.690 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.237 -0.269 -3.990 1.00 0.00 H new ATOM 208 N VAL A 15 -3.306 3.446 -2.346 1.00 0.00 N ATOM 209 CA VAL A 15 -4.057 4.688 -2.160 1.00 0.00 C ATOM 210 C VAL A 15 -3.996 5.172 -0.700 1.00 0.00 C ATOM 211 O VAL A 15 -3.952 6.365 -0.445 1.00 0.00 O ATOM 212 CB VAL A 15 -5.537 4.542 -2.637 1.00 0.00 C ATOM 213 CG1 VAL A 15 -6.274 3.489 -1.853 1.00 0.00 C ATOM 214 CG2 VAL A 15 -6.286 5.867 -2.591 1.00 0.00 C ATOM 0 H VAL A 15 -3.869 2.671 -2.698 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.581 5.445 -2.782 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.496 4.221 -3.678 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.300 3.418 -2.215 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.777 2.527 -1.979 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.280 3.759 -0.797 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.311 5.718 -2.931 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.294 6.245 -1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.790 6.588 -3.240 1.00 0.00 H new ATOM 224 N HIS A 16 -3.907 4.237 0.239 1.00 0.00 N ATOM 225 CA HIS A 16 -3.821 4.572 1.652 1.00 0.00 C ATOM 226 C HIS A 16 -2.503 5.284 1.925 1.00 0.00 C ATOM 227 O HIS A 16 -2.449 6.302 2.636 1.00 0.00 O ATOM 228 CB HIS A 16 -3.974 3.300 2.518 1.00 0.00 C ATOM 229 CG HIS A 16 -3.650 3.485 3.974 1.00 0.00 C ATOM 230 ND1 HIS A 16 -4.391 4.249 4.848 1.00 0.00 N ATOM 231 CD2 HIS A 16 -2.595 3.028 4.676 1.00 0.00 C ATOM 232 CE1 HIS A 16 -3.765 4.242 6.032 1.00 0.00 C ATOM 233 NE2 HIS A 16 -2.666 3.506 5.979 1.00 0.00 N ATOM 0 H HIS A 16 -3.893 3.236 0.044 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.635 5.246 1.919 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.999 2.940 2.431 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.327 2.522 2.113 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -5.262 4.734 4.632 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.816 2.390 4.287 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.110 4.766 6.911 1.00 0.00 H new ATOM 241 N CYS A 17 -1.463 4.782 1.322 1.00 0.00 N ATOM 242 CA CYS A 17 -0.153 5.357 1.456 1.00 0.00 C ATOM 243 C CYS A 17 -0.145 6.755 0.837 1.00 0.00 C ATOM 244 O CYS A 17 0.350 7.721 1.445 1.00 0.00 O ATOM 245 CB CYS A 17 0.869 4.451 0.786 1.00 0.00 C ATOM 246 SG CYS A 17 0.808 2.721 1.375 1.00 0.00 S ATOM 0 H CYS A 17 -1.499 3.959 0.721 1.00 0.00 H new ATOM 0 HA CYS A 17 0.110 5.448 2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.704 4.466 -0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.868 4.851 0.961 1.00 0.00 H new ATOM 251 N LEU A 18 -0.772 6.878 -0.324 1.00 0.00 N ATOM 252 CA LEU A 18 -0.844 8.150 -1.030 1.00 0.00 C ATOM 253 C LEU A 18 -1.716 9.153 -0.270 1.00 0.00 C ATOM 254 O LEU A 18 -1.430 10.346 -0.265 1.00 0.00 O ATOM 255 CB LEU A 18 -1.396 7.937 -2.446 1.00 0.00 C ATOM 256 CG LEU A 18 -0.558 7.047 -3.372 1.00 0.00 C ATOM 257 CD1 LEU A 18 -1.273 6.826 -4.690 1.00 0.00 C ATOM 258 CD2 LEU A 18 0.809 7.665 -3.617 1.00 0.00 C ATOM 0 H LEU A 18 -1.241 6.107 -0.800 1.00 0.00 H new ATOM 0 HA LEU A 18 0.164 8.559 -1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.393 7.503 -2.364 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.511 8.912 -2.919 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.422 6.083 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.663 6.192 -5.333 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.232 6.341 -4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.440 7.786 -5.179 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.388 7.018 -4.276 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.688 8.643 -4.083 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.333 7.778 -2.668 1.00 0.00 H new ATOM 270 N ALA A 19 -2.728 8.655 0.415 1.00 0.00 N ATOM 271 CA ALA A 19 -3.613 9.488 1.212 1.00 0.00 C ATOM 272 C ALA A 19 -2.870 10.050 2.408 1.00 0.00 C ATOM 273 O ALA A 19 -3.056 11.208 2.783 1.00 0.00 O ATOM 274 CB ALA A 19 -4.822 8.696 1.666 1.00 0.00 C ATOM 0 H ALA A 19 -2.961 7.662 0.436 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.957 10.317 0.594 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.473 9.336 2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.367 8.333 0.795 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.496 7.848 2.269 1.00 0.00 H new ATOM 280 N LYS A 20 -2.022 9.223 3.007 1.00 0.00 N ATOM 281 CA LYS A 20 -1.199 9.663 4.127 1.00 0.00 C ATOM 282 C LYS A 20 -0.133 10.645 3.667 1.00 0.00 C ATOM 283 O LYS A 20 0.250 11.557 4.404 1.00 0.00 O ATOM 284 CB LYS A 20 -0.548 8.480 4.825 1.00 0.00 C ATOM 285 CG LYS A 20 -1.538 7.549 5.489 1.00 0.00 C ATOM 286 CD LYS A 20 -0.844 6.393 6.183 1.00 0.00 C ATOM 287 CE LYS A 20 -0.159 5.462 5.209 1.00 0.00 C ATOM 288 NZ LYS A 20 0.407 4.288 5.891 1.00 0.00 N ATOM 0 H LYS A 20 -1.886 8.249 2.738 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.855 10.167 4.837 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.037 7.916 4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.149 8.851 5.576 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.131 8.106 6.215 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.231 7.162 4.742 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.108 6.784 6.886 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.574 5.831 6.765 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.873 5.135 4.453 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.634 5.998 4.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.927 3.705 5.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.056 4.601 6.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.361 3.726 6.310 1.00 0.00 H new ATOM 302 N GLY A 21 0.354 10.456 2.466 1.00 0.00 N ATOM 303 CA GLY A 21 1.343 11.365 1.936 1.00 0.00 C ATOM 304 C GLY A 21 2.635 10.674 1.614 1.00 0.00 C ATOM 305 O GLY A 21 3.688 11.309 1.512 1.00 0.00 O ATOM 0 H GLY A 21 0.088 9.693 1.843 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.952 11.839 1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.528 12.159 2.659 1.00 0.00 H new ATOM 309 N PHE A 22 2.568 9.380 1.471 1.00 0.00 N ATOM 310 CA PHE A 22 3.705 8.588 1.094 1.00 0.00 C ATOM 311 C PHE A 22 3.909 8.643 -0.394 1.00 0.00 C ATOM 312 O PHE A 22 2.978 8.985 -1.139 1.00 0.00 O ATOM 313 CB PHE A 22 3.534 7.128 1.554 1.00 0.00 C ATOM 314 CG PHE A 22 4.123 6.855 2.875 1.00 0.00 C ATOM 315 CD1 PHE A 22 5.453 6.573 2.959 1.00 0.00 C ATOM 316 CD2 PHE A 22 3.364 6.855 4.023 1.00 0.00 C ATOM 317 CE1 PHE A 22 6.045 6.294 4.143 1.00 0.00 C ATOM 318 CE2 PHE A 22 3.950 6.575 5.237 1.00 0.00 C ATOM 319 CZ PHE A 22 5.300 6.291 5.299 1.00 0.00 C ATOM 0 H PHE A 22 1.714 8.840 1.614 1.00 0.00 H new ATOM 0 HA PHE A 22 4.585 9.001 1.586 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.471 6.886 1.582 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.992 6.468 0.818 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.049 6.572 2.059 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.308 7.075 3.972 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.102 6.074 4.180 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.355 6.577 6.139 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.767 6.068 6.247 1.00 0.00 H new ATOM 329 N ARG A 23 5.123 8.321 -0.827 1.00 0.00 N ATOM 330 CA ARG A 23 5.451 8.228 -2.252 1.00 0.00 C ATOM 331 C ARG A 23 4.596 7.149 -2.880 1.00 0.00 C ATOM 332 O ARG A 23 4.237 7.221 -4.059 1.00 0.00 O ATOM 333 CB ARG A 23 6.921 7.868 -2.454 1.00 0.00 C ATOM 334 CG ARG A 23 7.905 8.861 -1.879 1.00 0.00 C ATOM 335 CD ARG A 23 9.322 8.356 -2.032 1.00 0.00 C ATOM 336 NE ARG A 23 10.296 9.223 -1.366 1.00 0.00 N ATOM 337 CZ ARG A 23 11.591 8.920 -1.192 1.00 0.00 C ATOM 338 NH1 ARG A 23 12.094 7.797 -1.713 1.00 0.00 N ATOM 339 NH2 ARG A 23 12.381 9.745 -0.506 1.00 0.00 N ATOM 0 H ARG A 23 5.907 8.117 -0.207 1.00 0.00 H new ATOM 0 HA ARG A 23 5.261 9.196 -2.717 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.106 6.893 -2.004 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.112 7.767 -3.522 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.799 9.821 -2.385 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.685 9.030 -0.825 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.393 7.350 -1.620 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.567 8.284 -3.092 1.00 0.00 H new ATOM 0 HE ARG A 23 9.967 10.120 -1.009 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.493 7.168 -2.245 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.079 7.569 -1.579 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.001 10.606 -0.114 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.366 9.515 -0.373 1.00 0.00 H new ATOM 353 N GLY A 24 4.220 6.187 -2.066 1.00 0.00 N ATOM 354 CA GLY A 24 3.409 5.118 -2.521 1.00 0.00 C ATOM 355 C GLY A 24 3.486 3.974 -1.579 1.00 0.00 C ATOM 356 O GLY A 24 4.077 4.099 -0.483 1.00 0.00 O ATOM 0 H GLY A 24 4.474 6.138 -1.079 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.375 5.451 -2.615 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.734 4.803 -3.513 1.00 0.00 H new ATOM 360 N GLY A 25 2.903 2.889 -1.956 1.00 0.00 N ATOM 361 CA GLY A 25 2.856 1.753 -1.116 1.00 0.00 C ATOM 362 C GLY A 25 2.840 0.517 -1.923 1.00 0.00 C ATOM 363 O GLY A 25 2.609 0.574 -3.134 1.00 0.00 O ATOM 0 H GLY A 25 2.445 2.769 -2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.719 1.749 -0.450 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.968 1.795 -0.486 1.00 0.00 H new ATOM 367 N TRP A 26 3.098 -0.583 -1.293 1.00 0.00 N ATOM 368 CA TRP A 26 3.143 -1.839 -1.963 1.00 0.00 C ATOM 369 C TRP A 26 2.959 -2.940 -0.950 1.00 0.00 C ATOM 370 O TRP A 26 3.252 -2.766 0.241 1.00 0.00 O ATOM 371 CB TRP A 26 4.499 -2.027 -2.705 1.00 0.00 C ATOM 372 CG TRP A 26 5.705 -2.289 -1.812 1.00 0.00 C ATOM 373 CD1 TRP A 26 6.388 -3.462 -1.707 1.00 0.00 C ATOM 374 CD2 TRP A 26 6.345 -1.381 -0.889 1.00 0.00 C ATOM 375 NE1 TRP A 26 7.408 -3.340 -0.799 1.00 0.00 N ATOM 376 CE2 TRP A 26 7.401 -2.081 -0.280 1.00 0.00 C ATOM 377 CE3 TRP A 26 6.126 -0.055 -0.527 1.00 0.00 C ATOM 378 CZ2 TRP A 26 8.232 -1.496 0.674 1.00 0.00 C ATOM 379 CZ3 TRP A 26 6.941 0.526 0.417 1.00 0.00 C ATOM 380 CH2 TRP A 26 7.986 -0.196 1.011 1.00 0.00 C ATOM 0 H TRP A 26 3.285 -0.634 -0.292 1.00 0.00 H new ATOM 0 HA TRP A 26 2.345 -1.873 -2.704 1.00 0.00 H new ATOM 0 HB2 TRP A 26 4.399 -2.858 -3.403 1.00 0.00 H new ATOM 0 HB3 TRP A 26 4.695 -1.134 -3.298 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.159 -4.361 -2.260 1.00 0.00 H new ATOM 0 HE1 TRP A 26 8.068 -4.077 -0.551 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.326 0.511 -0.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 9.040 -2.050 1.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.773 1.553 0.705 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.609 0.286 1.750 1.00 0.00 H new ATOM 391 N CYS A 27 2.450 -4.029 -1.394 1.00 0.00 N ATOM 392 CA CYS A 27 2.362 -5.185 -0.572 1.00 0.00 C ATOM 393 C CYS A 27 3.536 -6.045 -0.879 1.00 0.00 C ATOM 394 O CYS A 27 3.817 -6.321 -2.058 1.00 0.00 O ATOM 395 CB CYS A 27 1.072 -5.926 -0.816 1.00 0.00 C ATOM 396 SG CYS A 27 -0.390 -4.986 -0.338 1.00 0.00 S ATOM 0 H CYS A 27 2.081 -4.148 -2.338 1.00 0.00 H new ATOM 0 HA CYS A 27 2.367 -4.900 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.002 -6.181 -1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.089 -6.865 -0.262 1.00 0.00 H new ATOM 401 N ASP A 28 4.244 -6.444 0.128 1.00 0.00 N ATOM 402 CA ASP A 28 5.442 -7.224 -0.094 1.00 0.00 C ATOM 403 C ASP A 28 5.105 -8.705 -0.090 1.00 0.00 C ATOM 404 O ASP A 28 3.927 -9.079 0.013 1.00 0.00 O ATOM 405 CB ASP A 28 6.519 -6.914 0.954 1.00 0.00 C ATOM 406 CG ASP A 28 6.254 -7.535 2.301 1.00 0.00 C ATOM 407 OD1 ASP A 28 6.930 -8.534 2.633 1.00 0.00 O ATOM 408 OD2 ASP A 28 5.395 -7.039 3.050 1.00 0.00 O ATOM 0 H ASP A 28 4.026 -6.251 1.106 1.00 0.00 H new ATOM 0 HA ASP A 28 5.846 -6.952 -1.069 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.483 -7.265 0.586 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.598 -5.833 1.072 1.00 0.00 H new ATOM 413 N SER A 29 6.122 -9.535 -0.193 1.00 0.00 N ATOM 414 CA SER A 29 5.978 -10.977 -0.202 1.00 0.00 C ATOM 415 C SER A 29 5.278 -11.512 1.064 1.00 0.00 C ATOM 416 O SER A 29 4.641 -12.563 1.030 1.00 0.00 O ATOM 417 CB SER A 29 7.349 -11.601 -0.366 1.00 0.00 C ATOM 418 OG SER A 29 7.965 -11.100 -1.542 1.00 0.00 O ATOM 0 H SER A 29 7.089 -9.221 -0.274 1.00 0.00 H new ATOM 0 HA SER A 29 5.337 -11.252 -1.039 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.967 -11.377 0.503 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.261 -12.686 -0.424 1.00 0.00 H new ATOM 0 HG SER A 29 8.852 -11.504 -1.644 1.00 0.00 H new ATOM 424 N ARG A 30 5.364 -10.776 2.163 1.00 0.00 N ATOM 425 CA ARG A 30 4.717 -11.172 3.410 1.00 0.00 C ATOM 426 C ARG A 30 3.228 -10.853 3.399 1.00 0.00 C ATOM 427 O ARG A 30 2.538 -11.104 4.391 1.00 0.00 O ATOM 428 CB ARG A 30 5.362 -10.479 4.593 1.00 0.00 C ATOM 429 CG ARG A 30 6.785 -10.894 4.869 1.00 0.00 C ATOM 430 CD ARG A 30 7.377 -10.060 5.984 1.00 0.00 C ATOM 431 NE ARG A 30 6.567 -10.119 7.207 1.00 0.00 N ATOM 432 CZ ARG A 30 6.933 -9.640 8.390 1.00 0.00 C ATOM 433 NH1 ARG A 30 8.134 -9.107 8.543 1.00 0.00 N ATOM 434 NH2 ARG A 30 6.097 -9.707 9.417 1.00 0.00 N ATOM 0 H ARG A 30 5.878 -9.897 2.218 1.00 0.00 H new ATOM 0 HA ARG A 30 4.842 -12.251 3.503 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.339 -9.403 4.423 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.762 -10.674 5.482 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.815 -11.949 5.141 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.384 -10.781 3.966 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.386 -10.410 6.201 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.462 -9.024 5.656 1.00 0.00 H new ATOM 0 HE ARG A 30 5.651 -10.563 7.143 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.777 -9.064 7.753 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.417 -8.739 9.451 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.175 -10.126 9.297 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.376 -9.340 10.327 1.00 0.00 H new ATOM 448 N LYS A 31 2.744 -10.274 2.276 1.00 0.00 N ATOM 449 CA LYS A 31 1.330 -9.908 2.094 1.00 0.00 C ATOM 450 C LYS A 31 0.963 -8.740 2.999 1.00 0.00 C ATOM 451 O LYS A 31 -0.213 -8.498 3.289 1.00 0.00 O ATOM 452 CB LYS A 31 0.421 -11.126 2.342 1.00 0.00 C ATOM 453 CG LYS A 31 0.561 -12.220 1.295 1.00 0.00 C ATOM 454 CD LYS A 31 -0.529 -12.134 0.245 1.00 0.00 C ATOM 455 CE LYS A 31 -1.862 -12.575 0.829 1.00 0.00 C ATOM 456 NZ LYS A 31 -2.959 -12.521 -0.146 1.00 0.00 N ATOM 0 H LYS A 31 3.329 -10.049 1.471 1.00 0.00 H new ATOM 0 HA LYS A 31 1.178 -9.588 1.063 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.648 -11.544 3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.617 -10.793 2.370 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.536 -12.141 0.814 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.523 -13.195 1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.607 -11.112 -0.125 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.272 -12.763 -0.608 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.768 -13.593 1.207 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.108 -11.940 1.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.725 -13.155 0.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.319 -11.548 -0.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.610 -12.822 -1.078 1.00 0.00 H new ATOM 470 N VAL A 32 1.973 -8.000 3.395 1.00 0.00 N ATOM 471 CA VAL A 32 1.810 -6.868 4.268 1.00 0.00 C ATOM 472 C VAL A 32 1.886 -5.586 3.458 1.00 0.00 C ATOM 473 O VAL A 32 2.667 -5.489 2.486 1.00 0.00 O ATOM 474 CB VAL A 32 2.905 -6.854 5.390 1.00 0.00 C ATOM 475 CG1 VAL A 32 2.735 -5.671 6.339 1.00 0.00 C ATOM 476 CG2 VAL A 32 2.894 -8.157 6.176 1.00 0.00 C ATOM 0 H VAL A 32 2.939 -8.171 3.116 1.00 0.00 H new ATOM 0 HA VAL A 32 0.835 -6.943 4.749 1.00 0.00 H new ATOM 0 HB VAL A 32 3.869 -6.748 4.892 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.514 -5.700 7.100 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.811 -4.740 5.777 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.758 -5.726 6.818 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.662 -8.123 6.948 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.918 -8.293 6.641 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.094 -8.990 5.502 1.00 0.00 H new ATOM 486 N CYS A 33 1.037 -4.655 3.813 1.00 0.00 N ATOM 487 CA CYS A 33 1.026 -3.336 3.246 1.00 0.00 C ATOM 488 C CYS A 33 2.171 -2.511 3.798 1.00 0.00 C ATOM 489 O CYS A 33 2.286 -2.320 5.020 1.00 0.00 O ATOM 490 CB CYS A 33 -0.283 -2.635 3.568 1.00 0.00 C ATOM 491 SG CYS A 33 -1.652 -2.982 2.449 1.00 0.00 S ATOM 0 H CYS A 33 0.318 -4.800 4.522 1.00 0.00 H new ATOM 0 HA CYS A 33 1.135 -3.433 2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.584 -2.914 4.578 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.106 -1.559 3.573 1.00 0.00 H new ATOM 496 N ASN A 34 3.014 -2.032 2.929 1.00 0.00 N ATOM 497 CA ASN A 34 4.121 -1.202 3.324 1.00 0.00 C ATOM 498 C ASN A 34 4.026 0.080 2.538 1.00 0.00 C ATOM 499 O ASN A 34 3.684 0.053 1.366 1.00 0.00 O ATOM 500 CB ASN A 34 5.478 -1.879 3.019 1.00 0.00 C ATOM 501 CG ASN A 34 5.623 -3.288 3.575 1.00 0.00 C ATOM 502 OD1 ASN A 34 6.051 -3.495 4.725 1.00 0.00 O ATOM 503 ND2 ASN A 34 5.303 -4.260 2.762 1.00 0.00 N ATOM 0 H ASN A 34 2.955 -2.205 1.925 1.00 0.00 H new ATOM 0 HA ASN A 34 4.072 -1.025 4.398 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.617 -1.913 1.938 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.278 -1.259 3.424 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.401 -5.230 3.063 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.955 -4.049 1.827 1.00 0.00 H new ATOM 510 N CYS A 35 4.249 1.189 3.172 1.00 0.00 N ATOM 511 CA CYS A 35 4.240 2.465 2.478 1.00 0.00 C ATOM 512 C CYS A 35 5.623 3.072 2.541 1.00 0.00 C ATOM 513 O CYS A 35 6.196 3.128 3.627 1.00 0.00 O ATOM 514 CB CYS A 35 3.233 3.422 3.108 1.00 0.00 C ATOM 515 SG CYS A 35 1.523 2.785 3.273 1.00 0.00 S ATOM 0 H CYS A 35 4.441 1.250 4.172 1.00 0.00 H new ATOM 0 HA CYS A 35 3.950 2.298 1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.594 3.699 4.098 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.205 4.334 2.512 1.00 0.00 H new ATOM 520 N ARG A 36 6.161 3.508 1.382 1.00 0.00 N ATOM 521 CA ARG A 36 7.485 4.152 1.291 1.00 0.00 C ATOM 522 C ARG A 36 7.865 4.347 -0.173 1.00 0.00 C ATOM 523 O ARG A 36 8.406 5.373 -0.554 1.00 0.00 O ATOM 524 CB ARG A 36 8.576 3.309 1.973 1.00 0.00 C ATOM 525 CG ARG A 36 9.889 4.040 2.186 1.00 0.00 C ATOM 526 CD ARG A 36 10.904 3.161 2.905 1.00 0.00 C ATOM 527 NE ARG A 36 10.388 2.661 4.188 1.00 0.00 N ATOM 528 CZ ARG A 36 10.906 1.642 4.887 1.00 0.00 C ATOM 529 NH1 ARG A 36 12.069 1.105 4.535 1.00 0.00 N ATOM 530 NH2 ARG A 36 10.266 1.193 5.962 1.00 0.00 N ATOM 0 H ARG A 36 5.687 3.422 0.483 1.00 0.00 H new ATOM 0 HA ARG A 36 7.417 5.113 1.801 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.204 2.967 2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.762 2.420 1.370 1.00 0.00 H new ATOM 0 HG2 ARG A 36 10.293 4.353 1.223 1.00 0.00 H new ATOM 0 HG3 ARG A 36 9.713 4.945 2.767 1.00 0.00 H new ATOM 0 HD2 ARG A 36 11.169 2.318 2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 36 11.818 3.729 3.078 1.00 0.00 H new ATOM 0 HE ARG A 36 9.569 3.128 4.578 1.00 0.00 H new ATOM 0 HH11 ARG A 36 12.575 1.468 3.727 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.456 0.330 5.073 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.387 1.624 6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.654 0.418 6.500 1.00 0.00 H new ATOM 544 N ARG A 37 7.547 3.363 -0.983 1.00 0.00 N ATOM 545 CA ARG A 37 7.954 3.339 -2.367 1.00 0.00 C ATOM 546 C ARG A 37 6.756 3.552 -3.250 1.00 0.00 C ATOM 547 O ARG A 37 6.597 4.664 -3.773 1.00 0.00 O ATOM 548 CB ARG A 37 8.577 1.995 -2.698 1.00 0.00 C ATOM 549 CG ARG A 37 9.693 1.579 -1.777 1.00 0.00 C ATOM 550 CD ARG A 37 10.190 0.201 -2.146 1.00 0.00 C ATOM 551 NE ARG A 37 11.235 -0.287 -1.245 1.00 0.00 N ATOM 552 CZ ARG A 37 11.520 -1.585 -1.051 1.00 0.00 C ATOM 553 NH1 ARG A 37 10.811 -2.531 -1.673 1.00 0.00 N ATOM 554 NH2 ARG A 37 12.504 -1.931 -0.234 1.00 0.00 N ATOM 555 OXT ARG A 37 5.949 2.604 -3.398 1.00 0.00 O ATOM 0 H ARG A 37 6.996 2.553 -0.698 1.00 0.00 H new ATOM 0 HA ARG A 37 8.683 4.132 -2.535 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.799 1.232 -2.673 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.958 2.027 -3.719 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.511 2.297 -1.838 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.343 1.583 -0.745 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.353 -0.497 -2.135 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.576 0.220 -3.165 1.00 0.00 H new ATOM 0 HE ARG A 37 11.782 0.403 -0.731 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.049 -2.269 -2.299 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.031 -3.515 -1.522 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.044 -1.212 0.247 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.721 -2.917 -0.086 1.00 0.00 H new