USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 247 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 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 13 ASN : amide:sc= -1.15 K(o=-1.2,f=-6.7!) USER MOD Single : A 8 GLN : amide:sc= -0.0051 X(o=-0.0051,f=-0.0051) USER MOD Single : A 14 THR OG1 : rot -21:sc= 0.561 USER MOD Single : A 15 GLN : amide:sc= -0.0825 X(o=-0.082,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc= -2.44 F(o=-3.3!,f=-2.4) USER MOD Single : A 28 ASN : amide:sc= 0.188 K(o=0.19,f=-15!) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -1.575 -9.051 3.658 1.00 0.00 N ATOM 22 CA CYS A 3 -1.453 -8.066 2.591 1.00 0.00 C ATOM 23 C CYS A 3 -2.139 -6.762 2.979 1.00 0.00 C ATOM 24 O CYS A 3 -2.902 -6.712 3.944 1.00 0.00 O ATOM 25 CB CYS A 3 -2.050 -8.605 1.288 1.00 0.00 C ATOM 26 SG CYS A 3 -3.821 -9.034 1.388 1.00 0.00 S ATOM 0 HA CYS A 3 -0.392 -7.868 2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.913 -7.859 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.491 -9.491 0.986 1.00 0.00 H new ATOM 31 N VAL A 4 -1.863 -5.710 2.220 1.00 0.00 N ATOM 32 CA VAL A 4 -2.449 -4.406 2.475 1.00 0.00 C ATOM 33 C VAL A 4 -3.783 -4.259 1.736 1.00 0.00 C ATOM 34 O VAL A 4 -3.860 -4.537 0.543 1.00 0.00 O ATOM 35 CB VAL A 4 -1.489 -3.292 2.026 1.00 0.00 C ATOM 36 CG1 VAL A 4 -2.096 -1.915 2.250 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.162 -3.423 2.755 1.00 0.00 C ATOM 0 H VAL A 4 -1.233 -5.738 1.419 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.626 -4.319 3.547 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.314 -3.402 0.956 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.392 -1.150 1.922 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.020 -1.827 1.678 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.311 -1.780 3.310 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.511 -2.630 2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.327 -3.342 3.829 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.283 -4.392 2.529 1.00 0.00 H new ATOM 47 N PRO A 5 -4.853 -3.809 2.417 1.00 0.00 N ATOM 48 CA PRO A 5 -6.155 -3.635 1.773 1.00 0.00 C ATOM 49 C PRO A 5 -6.124 -2.523 0.731 1.00 0.00 C ATOM 50 O PRO A 5 -5.551 -1.451 0.960 1.00 0.00 O ATOM 51 CB PRO A 5 -7.102 -3.266 2.926 1.00 0.00 C ATOM 52 CG PRO A 5 -6.347 -3.567 4.179 1.00 0.00 C ATOM 53 CD PRO A 5 -4.893 -3.425 3.837 1.00 0.00 C ATOM 0 HA PRO A 5 -6.465 -4.533 1.238 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.383 -2.214 2.881 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.024 -3.844 2.876 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.628 -2.880 4.977 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.567 -4.574 4.533 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.539 -2.406 3.990 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.268 -4.075 4.450 1.00 0.00 H new ATOM 61 N VAL A 6 -6.752 -2.767 -0.416 1.00 0.00 N ATOM 62 CA VAL A 6 -6.794 -1.778 -1.476 1.00 0.00 C ATOM 63 C VAL A 6 -7.430 -0.499 -0.963 1.00 0.00 C ATOM 64 O VAL A 6 -8.257 -0.528 -0.053 1.00 0.00 O ATOM 65 CB VAL A 6 -7.556 -2.307 -2.705 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.652 -1.251 -3.794 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.872 -3.554 -3.234 1.00 0.00 C ATOM 0 H VAL A 6 -7.236 -3.639 -0.630 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.771 -1.567 -1.789 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.572 -2.556 -2.398 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.196 -1.657 -4.647 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.180 -0.378 -3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.650 -0.960 -4.108 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.414 -3.925 -4.104 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.848 -3.314 -3.520 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.862 -4.320 -2.459 1.00 0.00 H new ATOM 77 N ASP A 7 -7.004 0.623 -1.525 1.00 0.00 N ATOM 78 CA ASP A 7 -7.482 1.929 -1.115 1.00 0.00 C ATOM 79 C ASP A 7 -6.878 2.332 0.233 1.00 0.00 C ATOM 80 O ASP A 7 -7.230 3.376 0.783 1.00 0.00 O ATOM 81 CB ASP A 7 -9.010 1.961 -1.050 1.00 0.00 C ATOM 82 CG ASP A 7 -9.655 1.405 -2.304 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.678 2.122 -3.327 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.137 0.253 -2.263 1.00 0.00 O ATOM 0 H ASP A 7 -6.317 0.650 -2.278 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.160 2.651 -1.865 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.346 1.386 -0.187 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.343 2.988 -0.899 1.00 0.00 H new ATOM 89 N GLN A 8 -5.954 1.514 0.765 1.00 0.00 N ATOM 90 CA GLN A 8 -5.315 1.827 2.033 1.00 0.00 C ATOM 91 C GLN A 8 -3.819 2.062 1.831 1.00 0.00 C ATOM 92 O GLN A 8 -3.232 1.558 0.874 1.00 0.00 O ATOM 93 CB GLN A 8 -5.537 0.708 3.051 1.00 0.00 C ATOM 94 CG GLN A 8 -6.998 0.336 3.239 1.00 0.00 C ATOM 95 CD GLN A 8 -7.808 1.454 3.864 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.504 1.917 4.964 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.848 1.895 3.165 1.00 0.00 N ATOM 0 H GLN A 8 -5.643 0.643 0.335 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.768 2.739 2.422 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.984 -0.176 2.733 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.123 1.015 4.011 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.430 0.076 2.273 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.065 -0.552 3.868 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.064 1.483 2.257 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.430 2.646 3.536 1.00 0.00 H new ATOM 106 N PRO A 9 -3.181 2.842 2.721 1.00 0.00 N ATOM 107 CA PRO A 9 -1.752 3.145 2.613 1.00 0.00 C ATOM 108 C PRO A 9 -0.862 1.921 2.774 1.00 0.00 C ATOM 109 O PRO A 9 -1.120 1.046 3.601 1.00 0.00 O ATOM 110 CB PRO A 9 -1.494 4.137 3.746 1.00 0.00 C ATOM 111 CG PRO A 9 -2.617 3.936 4.706 1.00 0.00 C ATOM 112 CD PRO A 9 -3.797 3.504 3.887 1.00 0.00 C ATOM 0 HA PRO A 9 -1.513 3.534 1.623 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.531 3.950 4.222 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.472 5.162 3.375 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.362 3.181 5.450 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.835 4.856 5.248 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.443 2.823 4.441 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.411 4.353 3.588 1.00 0.00 H new ATOM 120 N CYS A 10 0.200 1.889 1.982 1.00 0.00 N ATOM 121 CA CYS A 10 1.166 0.800 2.022 1.00 0.00 C ATOM 122 C CYS A 10 2.584 1.354 2.089 1.00 0.00 C ATOM 123 O CYS A 10 2.786 2.567 2.136 1.00 0.00 O ATOM 124 CB CYS A 10 1.018 -0.101 0.795 1.00 0.00 C ATOM 125 SG CYS A 10 0.857 0.802 -0.781 1.00 0.00 S ATOM 0 H CYS A 10 0.416 2.613 1.297 1.00 0.00 H new ATOM 0 HA CYS A 10 0.972 0.206 2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.884 -0.761 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.142 -0.736 0.928 1.00 0.00 H new ATOM 130 N SER A 11 3.560 0.459 2.088 1.00 0.00 N ATOM 131 CA SER A 11 4.961 0.857 2.145 1.00 0.00 C ATOM 132 C SER A 11 5.819 -0.030 1.253 1.00 0.00 C ATOM 133 O SER A 11 5.491 -1.192 1.012 1.00 0.00 O ATOM 134 CB SER A 11 5.477 0.803 3.582 1.00 0.00 C ATOM 135 OG SER A 11 6.372 1.869 3.845 1.00 0.00 O ATOM 0 H SER A 11 3.409 -0.549 2.048 1.00 0.00 H new ATOM 0 HA SER A 11 5.030 1.882 1.782 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.637 0.851 4.275 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.980 -0.149 3.755 1.00 0.00 H new ATOM 0 HG SER A 11 6.686 1.812 4.772 1.00 0.00 H new ATOM 141 N LEU A 12 6.917 0.529 0.768 1.00 0.00 N ATOM 142 CA LEU A 12 7.833 -0.203 -0.101 1.00 0.00 C ATOM 143 C LEU A 12 8.569 -1.305 0.661 1.00 0.00 C ATOM 144 O LEU A 12 9.070 -2.255 0.057 1.00 0.00 O ATOM 145 CB LEU A 12 8.842 0.752 -0.753 1.00 0.00 C ATOM 146 CG LEU A 12 9.605 1.676 0.203 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.558 0.879 1.080 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.364 2.735 -0.584 1.00 0.00 C ATOM 0 H LEU A 12 7.198 1.490 0.961 1.00 0.00 H new ATOM 0 HA LEU A 12 7.236 -0.673 -0.882 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.567 0.158 -1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.312 1.369 -1.478 1.00 0.00 H new ATOM 0 HG LEU A 12 8.883 2.172 0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.088 1.556 1.750 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.993 0.156 1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.277 0.353 0.452 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.902 3.385 0.106 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.074 2.251 -1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.660 3.328 -1.168 1.00 0.00 H new ATOM 160 N ASN A 13 8.635 -1.181 1.986 1.00 0.00 N ATOM 161 CA ASN A 13 9.311 -2.173 2.812 1.00 0.00 C ATOM 162 C ASN A 13 8.314 -3.044 3.580 1.00 0.00 C ATOM 163 O ASN A 13 8.704 -3.801 4.468 1.00 0.00 O ATOM 164 CB ASN A 13 10.259 -1.482 3.794 1.00 0.00 C ATOM 165 CG ASN A 13 9.548 -0.467 4.668 1.00 0.00 C ATOM 166 OD1 ASN A 13 8.332 -0.530 4.848 1.00 0.00 O ATOM 167 ND2 ASN A 13 10.306 0.476 5.216 1.00 0.00 N ATOM 0 H ASN A 13 8.229 -0.404 2.507 1.00 0.00 H new ATOM 0 HA ASN A 13 9.882 -2.822 2.148 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.733 -2.233 4.426 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.054 -0.985 3.238 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.884 1.187 5.814 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.310 0.490 5.039 1.00 0.00 H new ATOM 174 N THR A 14 7.026 -2.941 3.239 1.00 0.00 N ATOM 175 CA THR A 14 5.998 -3.726 3.908 1.00 0.00 C ATOM 176 C THR A 14 5.431 -4.785 2.969 1.00 0.00 C ATOM 177 O THR A 14 5.889 -4.935 1.835 1.00 0.00 O ATOM 178 CB THR A 14 4.876 -2.814 4.405 1.00 0.00 C ATOM 179 OG1 THR A 14 4.312 -2.082 3.332 1.00 0.00 O ATOM 180 CG2 THR A 14 5.331 -1.819 5.450 1.00 0.00 C ATOM 0 H THR A 14 6.677 -2.323 2.506 1.00 0.00 H new ATOM 0 HA THR A 14 6.453 -4.228 4.762 1.00 0.00 H new ATOM 0 HB THR A 14 4.142 -3.481 4.857 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.946 -2.055 2.585 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.486 -1.204 5.759 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.726 -2.354 6.314 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.110 -1.182 5.031 1.00 0.00 H new ATOM 188 N GLN A 15 4.431 -5.516 3.446 1.00 0.00 N ATOM 189 CA GLN A 15 3.795 -6.558 2.653 1.00 0.00 C ATOM 190 C GLN A 15 3.055 -5.959 1.456 1.00 0.00 C ATOM 191 O GLN A 15 2.640 -4.801 1.497 1.00 0.00 O ATOM 192 CB GLN A 15 2.822 -7.356 3.520 1.00 0.00 C ATOM 193 CG GLN A 15 3.458 -7.943 4.770 1.00 0.00 C ATOM 194 CD GLN A 15 4.324 -9.152 4.471 1.00 0.00 C ATOM 195 OE1 GLN A 15 5.512 -9.174 4.792 1.00 0.00 O ATOM 196 NE2 GLN A 15 3.730 -10.167 3.853 1.00 0.00 N ATOM 0 H GLN A 15 4.042 -5.405 4.382 1.00 0.00 H new ATOM 0 HA GLN A 15 4.573 -7.224 2.278 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.996 -6.709 3.813 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.398 -8.165 2.925 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.063 -7.179 5.258 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.675 -8.227 5.473 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.742 -10.106 3.605 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.262 -11.008 3.626 1.00 0.00 H new ATOM 205 N PRO A 16 2.873 -6.738 0.368 1.00 0.00 N ATOM 206 CA PRO A 16 2.173 -6.258 -0.829 1.00 0.00 C ATOM 207 C PRO A 16 0.711 -5.932 -0.545 1.00 0.00 C ATOM 208 O PRO A 16 0.251 -6.045 0.592 1.00 0.00 O ATOM 209 CB PRO A 16 2.280 -7.430 -1.810 1.00 0.00 C ATOM 210 CG PRO A 16 2.529 -8.626 -0.957 1.00 0.00 C ATOM 211 CD PRO A 16 3.325 -8.134 0.217 1.00 0.00 C ATOM 0 HA PRO A 16 2.607 -5.333 -1.210 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.365 -7.543 -2.391 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.092 -7.277 -2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.591 -9.076 -0.632 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.076 -9.391 -1.507 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.126 -8.721 1.113 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.397 -8.192 0.030 1.00 0.00 H new ATOM 219 N CYS A 17 -0.015 -5.528 -1.581 1.00 0.00 N ATOM 220 CA CYS A 17 -1.424 -5.186 -1.435 1.00 0.00 C ATOM 221 C CYS A 17 -2.307 -6.418 -1.602 1.00 0.00 C ATOM 222 O CYS A 17 -1.825 -7.514 -1.885 1.00 0.00 O ATOM 223 CB CYS A 17 -1.825 -4.115 -2.450 1.00 0.00 C ATOM 224 SG CYS A 17 -0.811 -2.602 -2.380 1.00 0.00 S ATOM 0 H CYS A 17 0.348 -5.430 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.569 -4.792 -0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.758 -4.537 -3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.869 -3.847 -2.286 1.00 0.00 H new ATOM 229 N CYS A 18 -3.605 -6.221 -1.415 1.00 0.00 N ATOM 230 CA CYS A 18 -4.578 -7.298 -1.533 1.00 0.00 C ATOM 231 C CYS A 18 -5.338 -7.196 -2.850 1.00 0.00 C ATOM 232 O CYS A 18 -5.273 -6.178 -3.538 1.00 0.00 O ATOM 233 CB CYS A 18 -5.561 -7.246 -0.359 1.00 0.00 C ATOM 234 SG CYS A 18 -4.769 -7.241 1.282 1.00 0.00 S ATOM 0 H CYS A 18 -4.011 -5.316 -1.179 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.044 -8.248 -1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.177 -6.352 -0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.231 -8.103 -0.423 1.00 0.00 H new ATOM 239 N ASP A 19 -6.056 -8.258 -3.198 1.00 0.00 N ATOM 240 CA ASP A 19 -6.831 -8.289 -4.438 1.00 0.00 C ATOM 241 C ASP A 19 -5.946 -7.989 -5.646 1.00 0.00 C ATOM 242 O ASP A 19 -6.406 -7.432 -6.643 1.00 0.00 O ATOM 243 CB ASP A 19 -7.978 -7.280 -4.371 1.00 0.00 C ATOM 244 CG ASP A 19 -9.087 -7.725 -3.439 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.990 -8.456 -3.897 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.054 -7.342 -2.251 1.00 0.00 O ATOM 0 H ASP A 19 -6.119 -9.110 -2.641 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.242 -9.292 -4.553 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.592 -6.317 -4.037 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.386 -7.131 -5.371 1.00 0.00 H new ATOM 251 N ASP A 20 -4.672 -8.358 -5.545 1.00 0.00 N ATOM 252 CA ASP A 20 -3.716 -8.127 -6.623 1.00 0.00 C ATOM 253 C ASP A 20 -3.512 -6.633 -6.858 1.00 0.00 C ATOM 254 O ASP A 20 -3.344 -6.190 -7.994 1.00 0.00 O ATOM 255 CB ASP A 20 -4.186 -8.801 -7.915 1.00 0.00 C ATOM 256 CG ASP A 20 -3.031 -9.187 -8.819 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.250 -10.082 -8.435 1.00 0.00 O ATOM 258 OD2 ASP A 20 -2.908 -8.592 -9.910 1.00 0.00 O ATOM 0 H ASP A 20 -4.277 -8.819 -4.725 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.763 -8.565 -6.325 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.764 -9.692 -7.668 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.854 -8.127 -8.451 1.00 0.00 H new ATOM 263 N ALA A 21 -3.521 -5.864 -5.775 1.00 0.00 N ATOM 264 CA ALA A 21 -3.330 -4.421 -5.862 1.00 0.00 C ATOM 265 C ALA A 21 -1.854 -4.076 -6.012 1.00 0.00 C ATOM 266 O ALA A 21 -0.994 -4.955 -5.986 1.00 0.00 O ATOM 267 CB ALA A 21 -3.908 -3.729 -4.635 1.00 0.00 C ATOM 0 H ALA A 21 -3.658 -6.215 -4.827 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.859 -4.065 -6.746 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.756 -2.653 -4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.975 -3.940 -4.567 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.407 -4.098 -3.740 1.00 0.00 H new ATOM 273 N THR A 22 -1.571 -2.789 -6.168 1.00 0.00 N ATOM 274 CA THR A 22 -0.203 -2.322 -6.318 1.00 0.00 C ATOM 275 C THR A 22 0.034 -1.071 -5.478 1.00 0.00 C ATOM 276 O THR A 22 -0.819 -0.185 -5.413 1.00 0.00 O ATOM 277 CB THR A 22 0.094 -2.026 -7.788 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.137 -3.172 -8.588 1.00 0.00 O ATOM 279 CG2 THR A 22 1.516 -1.576 -8.032 1.00 0.00 C ATOM 0 H THR A 22 -2.274 -2.050 -6.194 1.00 0.00 H new ATOM 0 HA THR A 22 0.468 -3.107 -5.969 1.00 0.00 H new ATOM 0 HB THR A 22 -0.579 -1.213 -8.060 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.057 -2.961 -9.525 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.659 -1.383 -9.095 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.711 -0.664 -7.468 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.205 -2.356 -7.709 1.00 0.00 H new ATOM 287 N CYS A 23 1.198 -1.005 -4.841 1.00 0.00 N ATOM 288 CA CYS A 23 1.547 0.141 -4.011 1.00 0.00 C ATOM 289 C CYS A 23 2.026 1.287 -4.899 1.00 0.00 C ATOM 290 O CYS A 23 3.074 1.191 -5.539 1.00 0.00 O ATOM 291 CB CYS A 23 2.633 -0.256 -3.006 1.00 0.00 C ATOM 292 SG CYS A 23 2.740 0.827 -1.544 1.00 0.00 S ATOM 0 H CYS A 23 1.914 -1.730 -4.884 1.00 0.00 H new ATOM 0 HA CYS A 23 0.669 0.472 -3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.447 -1.277 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.598 -0.257 -3.514 1.00 0.00 H new ATOM 297 N THR A 24 1.241 2.360 -4.957 1.00 0.00 N ATOM 298 CA THR A 24 1.570 3.507 -5.792 1.00 0.00 C ATOM 299 C THR A 24 1.730 4.782 -4.968 1.00 0.00 C ATOM 300 O THR A 24 1.178 4.916 -3.876 1.00 0.00 O ATOM 301 CB THR A 24 0.485 3.704 -6.859 1.00 0.00 C ATOM 302 OG1 THR A 24 0.486 2.625 -7.777 1.00 0.00 O ATOM 303 CG2 THR A 24 0.636 4.985 -7.659 1.00 0.00 C ATOM 0 H THR A 24 0.371 2.457 -4.433 1.00 0.00 H new ATOM 0 HA THR A 24 2.526 3.304 -6.274 1.00 0.00 H new ATOM 0 HB THR A 24 -0.451 3.757 -6.303 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.213 2.767 -8.449 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.167 5.053 -8.392 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.587 5.842 -6.987 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.597 4.982 -8.173 1.00 0.00 H new ATOM 311 N GLN A 25 2.479 5.719 -5.534 1.00 0.00 N ATOM 312 CA GLN A 25 2.721 7.008 -4.910 1.00 0.00 C ATOM 313 C GLN A 25 1.480 7.891 -5.020 1.00 0.00 C ATOM 314 O GLN A 25 0.850 7.970 -6.075 1.00 0.00 O ATOM 315 CB GLN A 25 3.920 7.685 -5.583 1.00 0.00 C ATOM 316 CG GLN A 25 4.166 9.105 -5.107 1.00 0.00 C ATOM 317 CD GLN A 25 5.552 9.608 -5.458 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.569 9.037 -4.823 1.00 0.00 O flip ATOM 319 NE2 GLN A 25 5.708 10.501 -6.291 1.00 0.00 N flip ATOM 0 H GLN A 25 2.935 5.604 -6.439 1.00 0.00 H new ATOM 0 HA GLN A 25 2.942 6.859 -3.853 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.814 7.089 -5.397 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.762 7.695 -6.661 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.421 9.766 -5.550 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.030 9.150 -4.026 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.898 10.912 -6.755 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.647 10.830 -6.517 1.00 0.00 H new ATOM 328 N GLU A 26 1.139 8.551 -3.923 1.00 0.00 N ATOM 329 CA GLU A 26 -0.022 9.431 -3.884 1.00 0.00 C ATOM 330 C GLU A 26 0.167 10.533 -2.848 1.00 0.00 C ATOM 331 O GLU A 26 1.208 10.615 -2.197 1.00 0.00 O ATOM 332 CB GLU A 26 -1.285 8.629 -3.568 1.00 0.00 C ATOM 333 CG GLU A 26 -1.510 7.454 -4.506 1.00 0.00 C ATOM 334 CD GLU A 26 -2.818 6.735 -4.237 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.772 7.393 -3.773 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.886 5.514 -4.491 1.00 0.00 O ATOM 0 H GLU A 26 1.652 8.494 -3.043 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.130 9.894 -4.865 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.224 8.260 -2.544 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.148 9.293 -3.617 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.500 7.809 -5.536 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.685 6.749 -4.404 1.00 0.00 H new ATOM 343 N ARG A 27 -0.846 11.380 -2.703 1.00 0.00 N ATOM 344 CA ARG A 27 -0.792 12.481 -1.747 1.00 0.00 C ATOM 345 C ARG A 27 -1.714 12.217 -0.560 1.00 0.00 C ATOM 346 O ARG A 27 -2.765 11.591 -0.704 1.00 0.00 O ATOM 347 CB ARG A 27 -1.183 13.792 -2.431 1.00 0.00 C ATOM 348 CG ARG A 27 -0.143 14.295 -3.418 1.00 0.00 C ATOM 349 CD ARG A 27 -0.099 15.815 -3.458 1.00 0.00 C ATOM 350 NE ARG A 27 0.133 16.321 -4.810 1.00 0.00 N ATOM 351 CZ ARG A 27 -0.749 16.227 -5.806 1.00 0.00 C ATOM 352 NH1 ARG A 27 -1.930 15.647 -5.613 1.00 0.00 N ATOM 353 NH2 ARG A 27 -0.449 16.716 -7.002 1.00 0.00 N ATOM 0 H ARG A 27 -1.715 11.326 -3.235 1.00 0.00 H new ATOM 0 HA ARG A 27 0.230 12.561 -1.377 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.130 13.652 -2.953 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.348 14.554 -1.670 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.838 13.909 -3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.368 13.911 -4.413 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.039 16.215 -3.078 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.690 16.172 -2.797 1.00 0.00 H new ATOM 0 HE ARG A 27 1.026 16.775 -5.004 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.169 15.269 -4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.597 15.580 -6.382 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.455 17.163 -7.158 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.122 16.645 -7.765 1.00 0.00 H new ATOM 367 N ASN A 28 -1.314 12.697 0.613 1.00 0.00 N ATOM 368 CA ASN A 28 -2.103 12.512 1.825 1.00 0.00 C ATOM 369 C ASN A 28 -2.741 13.827 2.268 1.00 0.00 C ATOM 370 O ASN A 28 -2.650 14.838 1.573 1.00 0.00 O ATOM 371 CB ASN A 28 -1.229 11.950 2.949 1.00 0.00 C ATOM 372 CG ASN A 28 -0.121 12.900 3.359 1.00 0.00 C ATOM 373 OD1 ASN A 28 0.103 13.925 2.715 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.580 12.564 4.436 1.00 0.00 N ATOM 0 H ASN A 28 -0.447 13.217 0.750 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.899 11.801 1.604 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.854 11.732 3.815 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.791 11.006 2.626 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.338 13.165 4.759 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.360 11.705 4.940 1.00 0.00 H new ATOM 381 N GLU A 29 -3.385 13.802 3.431 1.00 0.00 N ATOM 382 CA GLU A 29 -4.036 14.990 3.969 1.00 0.00 C ATOM 383 C GLU A 29 -3.006 16.044 4.361 1.00 0.00 C ATOM 384 O GLU A 29 -3.272 17.244 4.290 1.00 0.00 O ATOM 385 CB GLU A 29 -4.892 14.622 5.182 1.00 0.00 C ATOM 386 CG GLU A 29 -6.272 14.101 4.817 1.00 0.00 C ATOM 387 CD GLU A 29 -7.119 13.793 6.035 1.00 0.00 C ATOM 388 OE1 GLU A 29 -6.978 12.684 6.592 1.00 0.00 O ATOM 389 OE2 GLU A 29 -7.925 14.661 6.432 1.00 0.00 O ATOM 0 H GLU A 29 -3.470 12.972 4.018 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.678 15.406 3.192 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.370 13.865 5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.001 15.500 5.819 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.784 14.840 4.200 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.168 13.199 4.214 1.00 0.00 H new ATOM 396 N ASN A 30 -1.826 15.589 4.774 1.00 0.00 N ATOM 397 CA ASN A 30 -0.756 16.494 5.176 1.00 0.00 C ATOM 398 C ASN A 30 -0.136 17.180 3.963 1.00 0.00 C ATOM 399 O ASN A 30 0.353 18.306 4.058 1.00 0.00 O ATOM 400 CB ASN A 30 0.320 15.733 5.952 1.00 0.00 C ATOM 401 CG ASN A 30 -0.237 15.024 7.171 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.343 15.320 7.624 1.00 0.00 O ATOM 403 ND2 ASN A 30 0.529 14.083 7.710 1.00 0.00 N ATOM 0 H ASN A 30 -1.588 14.599 4.839 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.187 17.260 5.821 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.790 15.002 5.294 1.00 0.00 H new ATOM 0 HB3 ASN A 30 1.099 16.429 6.264 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.207 13.573 8.533 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.439 13.870 7.301 1.00 0.00 H new ATOM 410 N GLY A 31 -0.163 16.499 2.821 1.00 0.00 N ATOM 411 CA GLY A 31 0.398 17.067 1.607 1.00 0.00 C ATOM 412 C GLY A 31 1.744 16.469 1.226 1.00 0.00 C ATOM 413 O GLY A 31 2.382 16.932 0.280 1.00 0.00 O ATOM 0 H GLY A 31 -0.562 15.566 2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.303 16.916 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.511 18.143 1.737 1.00 0.00 H new ATOM 417 N HIS A 32 2.181 15.439 1.950 1.00 0.00 N ATOM 418 CA HIS A 32 3.455 14.793 1.662 1.00 0.00 C ATOM 419 C HIS A 32 3.244 13.550 0.802 1.00 0.00 C ATOM 420 O HIS A 32 2.155 12.974 0.786 1.00 0.00 O ATOM 421 CB HIS A 32 4.168 14.424 2.969 1.00 0.00 C ATOM 422 CG HIS A 32 5.442 15.180 3.186 1.00 0.00 C ATOM 423 ND1 HIS A 32 5.640 16.032 4.252 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.589 15.209 2.466 1.00 0.00 C ATOM 425 CE1 HIS A 32 6.852 16.553 4.179 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.448 16.069 3.105 1.00 0.00 N ATOM 0 H HIS A 32 1.671 15.037 2.737 1.00 0.00 H new ATOM 0 HA HIS A 32 4.081 15.492 1.107 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.496 14.612 3.806 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.384 13.356 2.967 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.790 14.659 1.559 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.282 17.255 4.878 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.394 16.297 2.799 1.00 0.00 H new ATOM 435 N THR A 33 4.286 13.142 0.087 1.00 0.00 N ATOM 436 CA THR A 33 4.202 11.969 -0.774 1.00 0.00 C ATOM 437 C THR A 33 4.047 10.698 0.053 1.00 0.00 C ATOM 438 O THR A 33 4.826 10.443 0.973 1.00 0.00 O ATOM 439 CB THR A 33 5.443 11.861 -1.663 1.00 0.00 C ATOM 440 OG1 THR A 33 5.611 13.037 -2.434 1.00 0.00 O ATOM 441 CG2 THR A 33 5.391 10.687 -2.620 1.00 0.00 C ATOM 0 H THR A 33 5.195 13.604 0.086 1.00 0.00 H new ATOM 0 HA THR A 33 3.322 12.083 -1.408 1.00 0.00 H new ATOM 0 HB THR A 33 6.279 11.716 -0.979 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.410 12.949 -2.994 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.300 10.667 -3.221 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.310 9.759 -2.054 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.525 10.789 -3.274 1.00 0.00 H new ATOM 449 N VAL A 34 3.040 9.905 -0.285 1.00 0.00 N ATOM 450 CA VAL A 34 2.777 8.657 0.416 1.00 0.00 C ATOM 451 C VAL A 34 2.539 7.525 -0.573 1.00 0.00 C ATOM 452 O VAL A 34 2.472 7.747 -1.780 1.00 0.00 O ATOM 453 CB VAL A 34 1.554 8.780 1.347 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.827 9.779 2.460 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.317 9.178 0.556 1.00 0.00 C ATOM 0 H VAL A 34 2.389 10.106 -1.044 1.00 0.00 H new ATOM 0 HA VAL A 34 3.657 8.436 1.020 1.00 0.00 H new ATOM 0 HB VAL A 34 1.369 7.807 1.801 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.952 9.852 3.106 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.684 9.446 3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.041 10.756 2.027 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.535 9.260 1.230 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.489 10.139 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.110 8.421 -0.201 1.00 0.00 H new ATOM 465 N TYR A 35 2.415 6.312 -0.056 1.00 0.00 N ATOM 466 CA TYR A 35 2.181 5.145 -0.899 1.00 0.00 C ATOM 467 C TYR A 35 0.862 4.474 -0.532 1.00 0.00 C ATOM 468 O TYR A 35 0.617 4.166 0.634 1.00 0.00 O ATOM 469 CB TYR A 35 3.333 4.148 -0.762 1.00 0.00 C ATOM 470 CG TYR A 35 4.702 4.792 -0.801 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.152 5.577 0.253 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.543 4.613 -1.892 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.402 6.167 0.220 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.795 5.199 -1.931 1.00 0.00 C ATOM 475 CZ TYR A 35 7.218 5.974 -0.873 1.00 0.00 C ATOM 476 OH TYR A 35 8.464 6.558 -0.909 1.00 0.00 O ATOM 0 H TYR A 35 2.472 6.108 0.942 1.00 0.00 H new ATOM 0 HA TYR A 35 2.126 5.478 -1.935 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.223 3.606 0.177 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.264 3.413 -1.564 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.515 5.729 1.112 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.214 4.007 -2.723 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.737 6.776 1.047 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.438 5.050 -2.786 1.00 0.00 H new ATOM 0 HH TYR A 35 8.912 6.322 -1.748 1.00 0.00 H new ATOM 486 N TYR A 36 0.009 4.259 -1.531 1.00 0.00 N ATOM 487 CA TYR A 36 -1.289 3.632 -1.303 1.00 0.00 C ATOM 488 C TYR A 36 -1.477 2.402 -2.184 1.00 0.00 C ATOM 489 O TYR A 36 -0.722 2.180 -3.132 1.00 0.00 O ATOM 490 CB TYR A 36 -2.414 4.638 -1.559 1.00 0.00 C ATOM 491 CG TYR A 36 -2.857 5.380 -0.318 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.970 6.185 0.387 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.161 5.275 0.149 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.370 6.864 1.521 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.569 5.951 1.284 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.670 6.744 1.965 1.00 0.00 C ATOM 497 OH TYR A 36 -4.073 7.418 3.095 1.00 0.00 O ATOM 0 H TYR A 36 0.193 4.509 -2.503 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.325 3.309 -0.263 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.081 5.360 -2.305 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.270 4.113 -1.983 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.951 6.281 0.042 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.868 4.655 -0.383 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.668 7.486 2.057 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.586 5.858 1.635 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.018 7.227 3.270 1.00 0.00 H new ATOM 507 N CYS A 37 -2.486 1.603 -1.857 1.00 0.00 N ATOM 508 CA CYS A 37 -2.781 0.383 -2.607 1.00 0.00 C ATOM 509 C CYS A 37 -3.941 0.602 -3.571 1.00 0.00 C ATOM 510 O CYS A 37 -4.971 1.168 -3.204 1.00 0.00 O ATOM 511 CB CYS A 37 -3.114 -0.761 -1.646 1.00 0.00 C ATOM 512 SG CYS A 37 -1.651 -1.525 -0.877 1.00 0.00 S ATOM 0 H CYS A 37 -3.117 1.777 -1.075 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.896 0.120 -3.186 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.770 -0.384 -0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.670 -1.527 -2.187 1.00 0.00 H new ATOM 517 N ARG A 38 -3.760 0.151 -4.809 1.00 0.00 N ATOM 518 CA ARG A 38 -4.783 0.298 -5.835 1.00 0.00 C ATOM 519 C ARG A 38 -5.044 -1.030 -6.531 1.00 0.00 C ATOM 520 O ARG A 38 -4.120 -1.684 -7.015 1.00 0.00 O ATOM 521 CB ARG A 38 -4.358 1.348 -6.861 1.00 0.00 C ATOM 522 CG ARG A 38 -4.075 2.711 -6.252 1.00 0.00 C ATOM 523 CD ARG A 38 -5.349 3.371 -5.750 1.00 0.00 C ATOM 524 NE ARG A 38 -5.279 4.828 -5.837 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.219 5.650 -5.369 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.309 5.168 -4.780 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.067 6.962 -5.490 1.00 0.00 N ATOM 0 H ARG A 38 -2.912 -0.320 -5.125 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.704 0.624 -5.352 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.465 0.998 -7.379 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.142 1.450 -7.611 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.370 2.603 -5.427 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.600 3.352 -6.995 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.197 3.013 -6.333 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.527 3.077 -4.715 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.461 5.242 -6.283 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.433 4.160 -4.682 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.022 5.806 -4.426 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.233 7.339 -5.940 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.784 7.594 -5.133 1.00 0.00 H new ATOM 541 N ALA A 39 -6.308 -1.422 -6.576 1.00 0.00 N ATOM 542 CA ALA A 39 -6.698 -2.674 -7.214 1.00 0.00 C ATOM 543 C ALA A 39 -6.514 -2.598 -8.725 1.00 0.00 C ATOM 544 O ALA A 39 -7.093 -1.680 -9.345 1.00 0.00 O ATOM 545 CB ALA A 39 -8.139 -3.017 -6.871 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.793 -3.455 -9.277 1.00 0.00 O ATOM 0 H ALA A 39 -7.083 -0.892 -6.178 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.050 -3.464 -6.834 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.415 -3.954 -7.355 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.241 -3.122 -5.791 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.796 -2.221 -7.221 1.00 0.00 H new