USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=7 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 Single : A 1 ALA N :NH3+ 178:sc= 0.322 (180deg=0.32) USER MOD Single : A 2 THR OG1 : rot 165:sc= 1.01 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.044 K(o=-0.044,f=-1.5) USER MOD Single : A 14 SER OG : rot 180:sc= 0.168 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 0.979 K(o=0.98,f=-7!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 40 ASN : amide:sc= 0.0643 K(o=0.064,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.929 -1.000 -8.911 1.00 0.00 N ATOM 2 CA ALA A 1 2.467 -0.877 -7.519 1.00 25.00 C ATOM 3 C ALA A 1 2.315 -2.207 -6.798 1.00 25.00 C ATOM 4 O ALA A 1 1.903 -3.169 -7.426 1.00 25.00 O ATOM 5 CB ALA A 1 1.731 0.267 -6.757 1.00 25.00 C ATOM 0 H1 ALA A 1 2.002 -0.082 -9.394 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.479 -1.711 -9.434 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.932 -1.293 -8.873 1.00 0.00 H new ATOM 0 HA ALA A 1 3.526 -0.623 -7.557 1.00 25.00 H new ATOM 0 HB1 ALA A 1 2.131 0.347 -5.746 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.882 1.210 -7.282 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.665 0.045 -6.709 1.00 25.00 H new ATOM 13 N THR A 2 2.628 -2.273 -5.509 1.00 25.00 N ATOM 14 CA THR A 2 2.520 -3.529 -4.758 1.00 25.00 C ATOM 15 C THR A 2 1.540 -3.426 -3.591 1.00 25.00 C ATOM 16 O THR A 2 1.216 -2.330 -3.127 1.00 25.00 O ATOM 17 CB THR A 2 3.897 -4.000 -4.218 1.00 25.00 C ATOM 18 OG1 THR A 2 3.733 -5.293 -3.647 1.00 25.00 O ATOM 19 CG2 THR A 2 4.438 -3.060 -3.139 1.00 25.00 C ATOM 0 H THR A 2 2.957 -1.479 -4.960 1.00 25.00 H new ATOM 0 HA THR A 2 2.142 -4.264 -5.469 1.00 25.00 H new ATOM 0 HB THR A 2 4.605 -4.010 -5.046 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.611 -5.710 -3.524 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.403 -3.426 -2.788 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.559 -2.060 -3.555 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.738 -3.024 -2.304 1.00 25.00 H new ATOM 27 N CYS A 3 1.053 -4.581 -3.164 1.00 25.00 N ATOM 28 CA CYS A 3 0.141 -4.730 -2.036 1.00 25.00 C ATOM 29 C CYS A 3 0.904 -5.377 -0.861 1.00 25.00 C ATOM 30 O CYS A 3 0.311 -5.776 0.142 1.00 25.00 O ATOM 31 CB CYS A 3 -1.040 -5.604 -2.483 1.00 25.00 C ATOM 32 SG CYS A 3 -2.492 -5.566 -1.387 1.00 25.00 S ATOM 0 H CYS A 3 1.288 -5.470 -3.606 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.241 -3.764 -1.706 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.349 -5.287 -3.479 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.696 -6.635 -2.568 1.00 25.00 H new ATOM 37 N ASP A 4 2.213 -5.524 -1.030 1.00 25.00 N ATOM 38 CA ASP A 4 3.072 -6.189 -0.040 1.00 25.00 C ATOM 39 C ASP A 4 3.196 -5.444 1.281 1.00 25.00 C ATOM 40 O ASP A 4 3.064 -4.223 1.346 1.00 25.00 O ATOM 41 CB ASP A 4 4.499 -6.329 -0.585 1.00 25.00 C ATOM 42 CG ASP A 4 4.612 -7.377 -1.660 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.930 -8.415 -1.555 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.380 -7.155 -2.622 1.00 25.00 O ATOM 0 H ASP A 4 2.714 -5.189 -1.853 1.00 25.00 H new ATOM 0 HA ASP A 4 2.590 -7.149 0.141 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.827 -5.369 -0.984 1.00 25.00 H new ATOM 0 HB3 ASP A 4 5.173 -6.581 0.234 1.00 25.00 H new ATOM 49 N LEU A 5 3.569 -6.191 2.312 1.00 25.00 N ATOM 50 CA LEU A 5 3.890 -5.652 3.632 1.00 25.00 C ATOM 51 C LEU A 5 5.361 -5.945 3.874 1.00 25.00 C ATOM 52 O LEU A 5 5.796 -6.409 4.920 1.00 25.00 O ATOM 53 CB LEU A 5 3.003 -6.292 4.710 1.00 25.00 C ATOM 54 CG LEU A 5 2.988 -7.842 4.702 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.115 -8.409 6.103 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.703 -8.360 4.054 1.00 25.00 C ATOM 0 H LEU A 5 3.659 -7.205 2.256 1.00 25.00 H new ATOM 0 HA LEU A 5 3.703 -4.579 3.678 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.341 -5.951 5.689 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.982 -5.932 4.582 1.00 25.00 H new ATOM 0 HG LEU A 5 3.848 -8.173 4.120 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.101 -9.498 6.057 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.054 -8.077 6.546 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.282 -8.060 6.713 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.708 -9.450 4.056 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.841 -8.000 4.616 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.643 -8.000 3.027 1.00 25.00 H new ATOM 68 N LEU A 6 6.112 -5.661 2.835 1.00 25.00 N ATOM 69 CA LEU A 6 7.540 -5.966 2.784 1.00 25.00 C ATOM 70 C LEU A 6 8.355 -4.937 3.552 1.00 25.00 C ATOM 71 O LEU A 6 9.373 -5.244 4.161 1.00 25.00 O ATOM 72 CB LEU A 6 8.001 -5.996 1.317 1.00 25.00 C ATOM 73 CG LEU A 6 9.458 -6.416 1.046 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.734 -7.846 1.513 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.736 -6.299 -0.453 1.00 25.00 C ATOM 0 H LEU A 6 5.756 -5.209 1.992 1.00 25.00 H new ATOM 0 HA LEU A 6 7.699 -6.939 3.249 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.346 -6.675 0.771 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.852 -5.002 0.896 1.00 25.00 H new ATOM 0 HG LEU A 6 10.117 -5.755 1.609 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.772 -8.103 1.304 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.551 -7.920 2.585 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.076 -8.535 0.984 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.765 -6.594 -0.656 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.056 -6.952 -1.001 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.585 -5.268 -0.772 1.00 25.00 H new ATOM 87 N SER A 7 7.897 -3.698 3.502 1.00 25.00 N ATOM 88 CA SER A 7 8.617 -2.580 4.108 1.00 25.00 C ATOM 89 C SER A 7 8.242 -2.321 5.552 1.00 25.00 C ATOM 90 O SER A 7 8.587 -1.291 6.124 1.00 25.00 O ATOM 91 CB SER A 7 8.315 -1.326 3.310 1.00 25.00 C ATOM 92 OG SER A 7 8.541 -1.551 1.926 1.00 25.00 O ATOM 0 H SER A 7 7.024 -3.435 3.045 1.00 25.00 H new ATOM 0 HA SER A 7 9.675 -2.842 4.094 1.00 25.00 H new ATOM 0 HB2 SER A 7 7.280 -1.026 3.471 1.00 25.00 H new ATOM 0 HB3 SER A 7 8.943 -0.506 3.659 1.00 25.00 H new ATOM 0 HG SER A 7 8.340 -0.733 1.425 1.00 25.00 H new ATOM 98 N GLY A 8 7.483 -3.238 6.113 1.00 25.00 N ATOM 99 CA GLY A 8 6.949 -3.062 7.444 1.00 25.00 C ATOM 100 C GLY A 8 5.453 -3.005 7.299 1.00 25.00 C ATOM 101 O GLY A 8 4.820 -3.906 6.763 1.00 25.00 O ATOM 0 H GLY A 8 7.222 -4.116 5.665 1.00 25.00 H new ATOM 0 HA2 GLY A 8 7.245 -3.886 8.093 1.00 25.00 H new ATOM 0 HA3 GLY A 8 7.330 -2.147 7.897 1.00 25.00 H new ATOM 105 N THR A 9 4.893 -1.932 7.821 1.00 25.00 N ATOM 106 CA THR A 9 3.480 -1.664 7.766 1.00 25.00 C ATOM 107 C THR A 9 2.831 -1.800 6.401 1.00 25.00 C ATOM 108 O THR A 9 3.464 -1.793 5.352 1.00 25.00 O ATOM 109 CB THR A 9 3.199 -0.278 8.358 1.00 25.00 C ATOM 110 OG1 THR A 9 2.136 0.391 7.675 1.00 25.00 O ATOM 111 CG2 THR A 9 4.428 0.646 8.336 1.00 25.00 C ATOM 0 H THR A 9 5.425 -1.209 8.305 1.00 25.00 H new ATOM 0 HA THR A 9 3.016 -2.451 8.361 1.00 25.00 H new ATOM 0 HB THR A 9 2.917 -0.472 9.393 1.00 25.00 H new ATOM 0 HG1 THR A 9 1.987 1.269 8.083 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.165 1.612 8.768 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.233 0.195 8.917 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.759 0.787 7.307 1.00 25.00 H new ATOM 119 N GLY A 10 1.525 -1.959 6.479 1.00 25.00 N ATOM 120 CA GLY A 10 0.708 -2.252 5.310 1.00 25.00 C ATOM 121 C GLY A 10 0.181 -3.673 5.358 1.00 25.00 C ATOM 122 O GLY A 10 -0.356 -4.196 4.383 1.00 25.00 O ATOM 0 H GLY A 10 0.998 -1.890 7.350 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.126 -1.552 5.260 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.298 -2.109 4.405 1.00 25.00 H new ATOM 126 N VAL A 11 0.293 -4.280 6.537 1.00 25.00 N ATOM 127 CA VAL A 11 -0.205 -5.632 6.782 1.00 25.00 C ATOM 128 C VAL A 11 -1.691 -5.671 6.486 1.00 25.00 C ATOM 129 O VAL A 11 -2.215 -6.593 5.862 1.00 25.00 O ATOM 130 CB VAL A 11 0.066 -6.038 8.241 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.361 -7.489 8.504 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.555 -5.837 8.598 1.00 25.00 C ATOM 0 H VAL A 11 0.732 -3.848 7.350 1.00 25.00 H new ATOM 0 HA VAL A 11 0.310 -6.338 6.131 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.533 -5.391 8.882 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.157 -7.746 9.543 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.428 -7.596 8.307 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.198 -8.157 7.849 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.724 -6.130 9.634 1.00 25.00 H new ATOM 0 HG22 VAL A 11 2.172 -6.451 7.942 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.821 -4.788 8.470 1.00 25.00 H new ATOM 142 N LYS A 12 -2.344 -4.582 6.840 1.00 25.00 N ATOM 143 CA LYS A 12 -3.691 -4.328 6.410 1.00 25.00 C ATOM 144 C LYS A 12 -3.557 -3.869 4.962 1.00 25.00 C ATOM 145 O LYS A 12 -3.130 -2.746 4.699 1.00 25.00 O ATOM 146 CB LYS A 12 -4.290 -3.230 7.272 1.00 25.00 C ATOM 147 CG LYS A 12 -4.602 -3.644 8.726 1.00 25.00 C ATOM 148 CD LYS A 12 -5.724 -4.689 8.823 1.00 25.00 C ATOM 149 CE LYS A 12 -6.078 -4.967 10.290 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.159 -6.012 10.430 1.00 25.00 N ATOM 0 H LYS A 12 -1.950 -3.853 7.434 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.340 -5.199 6.495 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.601 -2.385 7.290 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.210 -2.881 6.803 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.699 -4.045 9.186 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -4.885 -2.760 9.297 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.607 -4.333 8.291 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.411 -5.613 8.338 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.185 -5.298 10.821 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.406 -4.042 10.764 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.364 -6.166 11.438 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -8.021 -5.687 9.947 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -6.837 -6.904 10.002 1.00 25.00 H new ATOM 164 N HIS A 13 -3.895 -4.750 4.030 1.00 25.00 N ATOM 165 CA HIS A 13 -3.696 -4.507 2.592 1.00 25.00 C ATOM 166 C HIS A 13 -4.471 -3.331 1.996 1.00 25.00 C ATOM 167 O HIS A 13 -4.257 -2.960 0.843 1.00 25.00 O ATOM 168 CB HIS A 13 -4.019 -5.785 1.818 1.00 25.00 C ATOM 169 CG HIS A 13 -2.949 -6.829 1.920 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.093 -8.137 1.444 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.685 -6.784 2.423 1.00 25.00 C ATOM 172 CE1 HIS A 13 -1.962 -8.797 1.667 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.108 -8.002 2.253 1.00 25.00 N ATOM 0 H HIS A 13 -4.315 -5.655 4.241 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.649 -4.222 2.493 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -4.957 -6.199 2.189 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.174 -5.536 0.768 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -3.928 -8.520 1.000 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.219 -5.924 2.881 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -1.778 -9.828 1.405 1.00 25.00 H new ATOM 182 N SER A 14 -5.283 -2.675 2.810 1.00 25.00 N ATOM 183 CA SER A 14 -5.950 -1.440 2.419 1.00 25.00 C ATOM 184 C SER A 14 -4.949 -0.335 2.111 1.00 25.00 C ATOM 185 O SER A 14 -5.263 0.649 1.455 1.00 25.00 O ATOM 186 CB SER A 14 -6.865 -0.997 3.553 1.00 25.00 C ATOM 187 OG SER A 14 -6.947 -2.027 4.531 1.00 25.00 O ATOM 0 H SER A 14 -5.499 -2.982 3.759 1.00 25.00 H new ATOM 0 HA SER A 14 -6.525 -1.629 1.513 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.483 -0.082 4.005 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.858 -0.770 3.165 1.00 25.00 H new ATOM 0 HG SER A 14 -7.535 -1.739 5.261 1.00 25.00 H new ATOM 193 N ALA A 15 -3.726 -0.546 2.556 1.00 25.00 N ATOM 194 CA ALA A 15 -2.627 0.356 2.315 1.00 25.00 C ATOM 195 C ALA A 15 -2.401 0.634 0.828 1.00 25.00 C ATOM 196 O ALA A 15 -2.111 1.759 0.438 1.00 25.00 O ATOM 197 CB ALA A 15 -1.355 -0.196 2.957 1.00 25.00 C ATOM 0 H ALA A 15 -3.468 -1.366 3.105 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.886 1.311 2.772 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.527 0.489 2.772 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.506 -0.301 4.031 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.123 -1.170 2.526 1.00 25.00 H new ATOM 203 N CYS A 16 -2.567 -0.382 -0.001 1.00 25.00 N ATOM 204 CA CYS A 16 -2.425 -0.214 -1.447 1.00 25.00 C ATOM 205 C CYS A 16 -3.463 0.746 -1.990 1.00 25.00 C ATOM 206 O CYS A 16 -3.168 1.645 -2.782 1.00 25.00 O ATOM 207 CB CYS A 16 -2.546 -1.573 -2.147 1.00 25.00 C ATOM 208 SG CYS A 16 -3.452 -1.540 -3.736 1.00 25.00 S ATOM 0 H CYS A 16 -2.799 -1.330 0.295 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.439 0.206 -1.646 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.544 -1.965 -2.324 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.046 -2.269 -1.474 1.00 25.00 H new ATOM 213 N ALA A 17 -4.676 0.570 -1.517 1.00 25.00 N ATOM 214 CA ALA A 17 -5.792 1.400 -1.948 1.00 25.00 C ATOM 215 C ALA A 17 -5.549 2.837 -1.533 1.00 25.00 C ATOM 216 O ALA A 17 -5.777 3.770 -2.299 1.00 25.00 O ATOM 217 CB ALA A 17 -7.114 0.876 -1.364 1.00 25.00 C ATOM 0 H ALA A 17 -4.922 -0.143 -0.830 1.00 25.00 H new ATOM 0 HA ALA A 17 -5.868 1.357 -3.034 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -7.936 1.510 -1.698 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.282 -0.146 -1.704 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.063 0.892 -0.275 1.00 25.00 H new ATOM 223 N ALA A 18 -5.037 2.994 -0.328 1.00 25.00 N ATOM 224 CA ALA A 18 -4.731 4.306 0.219 1.00 25.00 C ATOM 225 C ALA A 18 -3.604 4.975 -0.552 1.00 25.00 C ATOM 226 O ALA A 18 -3.635 6.167 -0.808 1.00 25.00 O ATOM 227 CB ALA A 18 -4.376 4.189 1.706 1.00 25.00 C ATOM 0 H ALA A 18 -4.821 2.220 0.300 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.617 4.932 0.118 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.149 5.178 2.105 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.220 3.764 2.249 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.507 3.542 1.823 1.00 25.00 H new ATOM 233 N HIS A 19 -2.621 4.193 -0.957 1.00 25.00 N ATOM 234 CA HIS A 19 -1.496 4.711 -1.696 1.00 25.00 C ATOM 235 C HIS A 19 -1.956 5.309 -3.019 1.00 25.00 C ATOM 236 O HIS A 19 -1.418 6.302 -3.485 1.00 25.00 O ATOM 237 CB HIS A 19 -0.444 3.627 -1.935 1.00 25.00 C ATOM 238 CG HIS A 19 0.879 4.175 -2.374 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.816 4.722 -1.493 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.447 4.299 -3.603 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.867 5.139 -2.190 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.666 4.893 -3.457 1.00 25.00 N ATOM 0 H HIS A 19 -2.584 3.189 -0.782 1.00 25.00 H new ATOM 0 HA HIS A 19 -1.036 5.498 -1.098 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.307 3.055 -1.018 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.812 2.933 -2.691 1.00 25.00 H new ATOM 0 HD2 HIS A 19 1.007 3.981 -4.537 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.748 5.607 -1.775 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.315 5.110 -4.214 1.00 25.00 H new ATOM 251 N CYS A 20 -2.978 4.704 -3.602 1.00 25.00 N ATOM 252 CA CYS A 20 -3.568 5.216 -4.832 1.00 25.00 C ATOM 253 C CYS A 20 -4.435 6.446 -4.555 1.00 25.00 C ATOM 254 O CYS A 20 -4.389 7.416 -5.303 1.00 25.00 O ATOM 255 CB CYS A 20 -4.413 4.131 -5.486 1.00 25.00 C ATOM 256 SG CYS A 20 -3.454 2.659 -5.964 1.00 25.00 S ATOM 0 H CYS A 20 -3.418 3.856 -3.244 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.761 5.509 -5.503 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.204 3.833 -4.798 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.898 4.543 -6.371 1.00 25.00 H new ATOM 261 N LEU A 21 -5.194 6.419 -3.465 1.00 25.00 N ATOM 262 CA LEU A 21 -6.045 7.553 -3.077 1.00 25.00 C ATOM 263 C LEU A 21 -5.206 8.815 -2.878 1.00 25.00 C ATOM 264 O LEU A 21 -5.617 9.904 -3.250 1.00 25.00 O ATOM 265 CB LEU A 21 -6.791 7.246 -1.767 1.00 25.00 C ATOM 266 CG LEU A 21 -8.034 6.346 -1.788 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.467 6.033 -0.355 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.189 7.006 -2.526 1.00 25.00 C ATOM 0 H LEU A 21 -5.242 5.624 -2.828 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.764 7.716 -3.880 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -6.073 6.793 -1.083 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -7.088 8.200 -1.331 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.772 5.427 -2.313 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.350 5.394 -0.373 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.658 5.520 0.166 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.702 6.962 0.165 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -10.052 6.340 -2.521 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.450 7.942 -2.031 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.894 7.210 -3.555 1.00 25.00 H new ATOM 280 N LEU A 22 -4.004 8.650 -2.343 1.00 25.00 N ATOM 281 CA LEU A 22 -3.083 9.772 -2.125 1.00 25.00 C ATOM 282 C LEU A 22 -2.631 10.442 -3.425 1.00 25.00 C ATOM 283 O LEU A 22 -2.207 11.588 -3.413 1.00 25.00 O ATOM 284 CB LEU A 22 -1.843 9.291 -1.358 1.00 25.00 C ATOM 285 CG LEU A 22 -2.038 8.990 0.137 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.800 8.271 0.677 1.00 25.00 C ATOM 287 CD2 LEU A 22 -2.282 10.269 0.942 1.00 25.00 C ATOM 0 H LEU A 22 -3.636 7.745 -2.048 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.634 10.514 -1.547 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.470 8.388 -1.842 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -1.066 10.049 -1.455 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.917 8.354 0.243 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.937 8.057 1.737 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.656 7.337 0.134 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.076 8.906 0.545 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.415 10.017 1.994 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.426 10.936 0.834 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -3.178 10.767 0.572 1.00 25.00 H new ATOM 299 N ARG A 23 -2.747 9.746 -4.550 1.00 25.00 N ATOM 300 CA ARG A 23 -2.404 10.336 -5.853 1.00 25.00 C ATOM 301 C ARG A 23 -3.594 11.070 -6.454 1.00 25.00 C ATOM 302 O ARG A 23 -3.530 11.530 -7.586 1.00 25.00 O ATOM 303 CB ARG A 23 -1.980 9.263 -6.852 1.00 25.00 C ATOM 304 CG ARG A 23 -0.847 8.363 -6.398 1.00 25.00 C ATOM 305 CD ARG A 23 -0.149 7.763 -7.617 1.00 25.00 C ATOM 306 NE ARG A 23 -1.122 7.195 -8.568 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.856 6.815 -9.811 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.347 6.885 -10.329 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.829 6.361 -10.547 1.00 25.00 N ATOM 0 H ARG A 23 -3.072 8.780 -4.594 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.583 11.029 -5.671 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.846 8.641 -7.081 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.684 9.752 -7.780 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.134 8.932 -5.802 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.234 7.568 -5.760 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.442 8.532 -8.115 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.544 6.986 -7.295 1.00 25.00 H new ATOM 0 HE ARG A 23 -2.082 7.085 -8.242 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.122 7.243 -9.771 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.507 6.582 -11.290 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.773 6.303 -10.165 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.647 6.063 -11.506 1.00 25.00 H new ATOM 323 N GLY A 24 -4.704 11.099 -5.733 1.00 25.00 N ATOM 324 CA GLY A 24 -5.921 11.696 -6.254 1.00 25.00 C ATOM 325 C GLY A 24 -6.723 10.725 -7.100 1.00 25.00 C ATOM 326 O GLY A 24 -7.652 11.133 -7.794 1.00 25.00 O ATOM 0 H GLY A 24 -4.786 10.718 -4.790 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.536 12.045 -5.424 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.666 12.571 -6.852 1.00 25.00 H new ATOM 330 N ASN A 25 -6.384 9.442 -7.043 1.00 25.00 N ATOM 331 CA ASN A 25 -7.141 8.421 -7.777 1.00 25.00 C ATOM 332 C ASN A 25 -8.335 7.998 -6.931 1.00 25.00 C ATOM 333 O ASN A 25 -8.361 8.216 -5.729 1.00 25.00 O ATOM 334 CB ASN A 25 -6.291 7.172 -8.064 1.00 25.00 C ATOM 335 CG ASN A 25 -5.129 7.444 -8.984 1.00 25.00 C ATOM 336 OD1 ASN A 25 -4.006 7.032 -8.705 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.378 8.100 -10.083 1.00 25.00 N ATOM 0 H ASN A 25 -5.598 9.081 -6.503 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.453 8.853 -8.728 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.915 6.772 -7.122 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.924 6.403 -8.506 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.626 8.287 -10.747 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.324 8.426 -10.279 1.00 25.00 H new ATOM 344 N ARG A 26 -9.283 7.322 -7.560 1.00 25.00 N ATOM 345 CA ARG A 26 -10.470 6.778 -6.897 1.00 25.00 C ATOM 346 C ARG A 26 -10.123 5.714 -5.856 1.00 25.00 C ATOM 347 O ARG A 26 -10.946 5.374 -5.015 1.00 25.00 O ATOM 348 CB ARG A 26 -11.412 6.189 -7.947 1.00 25.00 C ATOM 349 CG ARG A 26 -12.570 7.104 -8.464 1.00 25.00 C ATOM 350 CD ARG A 26 -12.275 8.618 -8.507 1.00 25.00 C ATOM 351 NE ARG A 26 -11.160 8.981 -9.401 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.406 10.067 -9.272 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.607 10.950 -8.326 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.423 10.270 -10.094 1.00 25.00 N ATOM 0 H ARG A 26 -9.254 7.130 -8.561 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.956 7.597 -6.368 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.813 5.885 -8.805 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.856 5.284 -7.532 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.841 6.779 -9.469 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.443 6.943 -7.831 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -13.173 9.145 -8.829 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -12.047 8.963 -7.499 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.952 8.351 -10.176 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.364 10.816 -7.656 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.006 11.772 -8.259 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.231 9.597 -10.836 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.842 11.103 -9.998 1.00 25.00 H new ATOM 368 N GLY A 27 -8.913 5.175 -5.922 1.00 25.00 N ATOM 369 CA GLY A 27 -8.470 4.186 -4.954 1.00 25.00 C ATOM 370 C GLY A 27 -7.711 3.122 -5.698 1.00 25.00 C ATOM 371 O GLY A 27 -7.358 3.335 -6.850 1.00 25.00 O ATOM 0 H GLY A 27 -8.223 5.407 -6.636 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.836 4.649 -4.198 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.324 3.753 -4.433 1.00 25.00 H new ATOM 375 N GLY A 28 -7.473 1.979 -5.076 1.00 25.00 N ATOM 376 CA GLY A 28 -6.785 0.886 -5.745 1.00 25.00 C ATOM 377 C GLY A 28 -7.296 -0.440 -5.237 1.00 25.00 C ATOM 378 O GLY A 28 -8.050 -0.464 -4.262 1.00 25.00 O ATOM 0 H GLY A 28 -7.745 1.784 -4.112 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -6.939 0.955 -6.822 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.712 0.961 -5.571 1.00 25.00 H new ATOM 382 N TYR A 29 -6.927 -1.529 -5.896 1.00 25.00 N ATOM 383 CA TYR A 29 -7.294 -2.855 -5.465 1.00 25.00 C ATOM 384 C TYR A 29 -6.079 -3.755 -5.601 1.00 25.00 C ATOM 385 O TYR A 29 -5.138 -3.411 -6.315 1.00 25.00 O ATOM 386 CB TYR A 29 -8.500 -3.392 -6.248 1.00 25.00 C ATOM 387 CG TYR A 29 -8.297 -3.464 -7.746 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.588 -2.355 -8.572 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.836 -4.651 -8.355 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.427 -2.436 -9.983 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.677 -4.731 -9.763 1.00 25.00 C ATOM 392 CZ TYR A 29 -7.979 -3.627 -10.561 1.00 25.00 C ATOM 393 OH TYR A 29 -7.834 -3.717 -11.923 1.00 25.00 O ATOM 0 H TYR A 29 -6.363 -1.510 -6.746 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.607 -2.828 -4.421 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.742 -4.389 -5.879 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.362 -2.758 -6.041 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.937 -1.435 -8.127 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.601 -5.509 -7.742 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.650 -1.581 -10.605 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.323 -5.645 -10.216 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.513 -4.612 -12.159 1.00 25.00 H new ATOM 403 N CYS A 30 -6.088 -4.887 -4.909 1.00 25.00 N ATOM 404 CA CYS A 30 -4.967 -5.818 -4.959 1.00 25.00 C ATOM 405 C CYS A 30 -5.328 -7.075 -5.734 1.00 25.00 C ATOM 406 O CYS A 30 -6.326 -7.727 -5.448 1.00 25.00 O ATOM 407 CB CYS A 30 -4.525 -6.216 -3.553 1.00 25.00 C ATOM 408 SG CYS A 30 -3.978 -4.805 -2.545 1.00 25.00 S ATOM 0 H CYS A 30 -6.857 -5.183 -4.308 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.150 -5.306 -5.467 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.351 -6.716 -3.048 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.712 -6.938 -3.626 1.00 25.00 H new ATOM 413 N ASN A 31 -4.477 -7.430 -6.681 1.00 25.00 N ATOM 414 CA ASN A 31 -4.612 -8.682 -7.419 1.00 25.00 C ATOM 415 C ASN A 31 -4.050 -9.792 -6.540 1.00 25.00 C ATOM 416 O ASN A 31 -3.257 -9.528 -5.635 1.00 25.00 O ATOM 417 CB ASN A 31 -3.820 -8.629 -8.732 1.00 25.00 C ATOM 418 CG ASN A 31 -4.448 -7.719 -9.752 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.627 -7.442 -9.704 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.665 -7.272 -10.694 1.00 25.00 N ATOM 0 H ASN A 31 -3.676 -6.865 -6.962 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.660 -8.857 -7.662 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.805 -8.291 -8.526 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.743 -9.634 -9.146 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -4.040 -6.667 -11.424 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.678 -7.527 -10.700 1.00 25.00 H new ATOM 427 N GLY A 32 -4.389 -11.037 -6.854 1.00 25.00 N ATOM 428 CA GLY A 32 -3.901 -12.185 -6.092 1.00 25.00 C ATOM 429 C GLY A 32 -2.404 -12.458 -6.162 1.00 25.00 C ATOM 430 O GLY A 32 -1.929 -13.401 -5.554 1.00 25.00 O ATOM 0 H GLY A 32 -5.001 -11.280 -7.633 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.174 -12.042 -5.046 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.427 -13.074 -6.440 1.00 25.00 H new ATOM 434 N ARG A 33 -1.657 -11.622 -6.874 1.00 25.00 N ATOM 435 CA ARG A 33 -0.216 -11.721 -6.952 1.00 25.00 C ATOM 436 C ARG A 33 0.451 -10.558 -6.219 1.00 25.00 C ATOM 437 O ARG A 33 1.576 -10.198 -6.517 1.00 25.00 O ATOM 438 CB ARG A 33 0.266 -11.807 -8.408 1.00 25.00 C ATOM 439 CG ARG A 33 -0.177 -13.079 -9.120 1.00 25.00 C ATOM 440 CD ARG A 33 0.561 -13.242 -10.446 1.00 25.00 C ATOM 441 NE ARG A 33 0.180 -14.490 -11.132 1.00 25.00 N ATOM 442 CZ ARG A 33 0.733 -14.949 -12.250 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.692 -14.310 -12.873 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.310 -16.077 -12.753 1.00 25.00 N ATOM 0 H ARG A 33 -2.045 -10.850 -7.417 1.00 25.00 H new ATOM 0 HA ARG A 33 0.078 -12.646 -6.457 1.00 25.00 H new ATOM 0 HB2 ARG A 33 -0.108 -10.943 -8.958 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.354 -11.750 -8.426 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.014 -13.943 -8.484 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.252 -13.046 -9.298 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.343 -12.391 -11.091 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.636 -13.239 -10.267 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.567 -15.045 -10.716 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.041 -13.426 -12.502 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.090 -14.696 -13.729 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.436 -16.595 -12.288 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.726 -16.441 -13.611 1.00 25.00 H new ATOM 458 N ALA A 34 -0.298 -9.966 -5.292 1.00 25.00 N ATOM 459 CA ALA A 34 0.154 -8.861 -4.438 1.00 25.00 C ATOM 460 C ALA A 34 0.511 -7.637 -5.261 1.00 25.00 C ATOM 461 O ALA A 34 1.294 -6.788 -4.860 1.00 25.00 O ATOM 462 CB ALA A 34 1.323 -9.296 -3.529 1.00 25.00 C ATOM 0 H ALA A 34 -1.261 -10.246 -5.106 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.677 -8.584 -3.789 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.634 -8.455 -2.909 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.001 -10.118 -2.890 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.161 -9.623 -4.145 1.00 25.00 H new ATOM 468 N ILE A 35 -0.144 -7.521 -6.398 1.00 25.00 N ATOM 469 CA ILE A 35 0.025 -6.347 -7.247 1.00 25.00 C ATOM 470 C ILE A 35 -1.083 -5.392 -6.897 1.00 25.00 C ATOM 471 O ILE A 35 -2.218 -5.788 -6.706 1.00 25.00 O ATOM 472 CB ILE A 35 -0.046 -6.667 -8.744 1.00 25.00 C ATOM 473 CG1 ILE A 35 0.973 -7.770 -9.073 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.217 -5.379 -9.609 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.086 -8.090 -10.535 1.00 25.00 C ATOM 0 H ILE A 35 -0.796 -8.218 -6.759 1.00 25.00 H new ATOM 0 HA ILE A 35 1.016 -5.930 -7.068 1.00 25.00 H new ATOM 0 HB ILE A 35 -1.048 -7.021 -8.988 1.00 25.00 H new ATOM 0 HG12 ILE A 35 1.952 -7.466 -8.703 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.696 -8.677 -8.535 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.161 -5.634 -10.667 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.535 -4.625 -9.377 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.208 -4.985 -9.383 1.00 25.00 H new ATOM 0 HD11 ILE A 35 1.826 -8.878 -10.679 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.119 -8.427 -10.909 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.395 -7.198 -11.080 1.00 25.00 H new ATOM 487 N CYS A 36 -0.727 -4.133 -6.830 1.00 25.00 N ATOM 488 CA CYS A 36 -1.664 -3.055 -6.520 1.00 25.00 C ATOM 489 C CYS A 36 -1.972 -2.309 -7.807 1.00 25.00 C ATOM 490 O CYS A 36 -1.047 -1.870 -8.511 1.00 25.00 O ATOM 491 CB CYS A 36 -1.063 -2.105 -5.490 1.00 25.00 C ATOM 492 SG CYS A 36 -2.139 -0.713 -5.039 1.00 25.00 S ATOM 0 H CYS A 36 0.228 -3.813 -6.989 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.580 -3.469 -6.098 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.822 -2.670 -4.589 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.124 -1.712 -5.880 1.00 25.00 H new ATOM 497 N VAL A 37 -3.254 -2.174 -8.119 1.00 25.00 N ATOM 498 CA VAL A 37 -3.704 -1.566 -9.345 1.00 25.00 C ATOM 499 C VAL A 37 -4.620 -0.427 -8.961 1.00 25.00 C ATOM 500 O VAL A 37 -5.736 -0.614 -8.475 1.00 25.00 O ATOM 501 CB VAL A 37 -4.465 -2.580 -10.225 1.00 25.00 C ATOM 502 CG1 VAL A 37 -4.923 -1.924 -11.538 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.576 -3.795 -10.535 1.00 25.00 C ATOM 0 H VAL A 37 -4.013 -2.490 -7.515 1.00 25.00 H new ATOM 0 HA VAL A 37 -2.851 -1.213 -9.925 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.344 -2.913 -9.673 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.457 -2.656 -12.143 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.584 -1.086 -11.315 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.053 -1.564 -12.088 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.128 -4.500 -11.156 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.682 -3.466 -11.065 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.287 -4.281 -9.603 1.00 25.00 H new ATOM 513 N CYS A 38 -4.096 0.766 -9.130 1.00 25.00 N ATOM 514 CA CYS A 38 -4.849 1.987 -8.882 1.00 25.00 C ATOM 515 C CYS A 38 -5.940 2.141 -9.937 1.00 25.00 C ATOM 516 O CYS A 38 -5.778 1.714 -11.079 1.00 25.00 O ATOM 517 CB CYS A 38 -3.928 3.211 -8.930 1.00 25.00 C ATOM 518 SG CYS A 38 -2.564 3.183 -7.715 1.00 25.00 S ATOM 0 H CYS A 38 -3.138 0.923 -9.443 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.296 1.919 -7.890 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.504 3.292 -9.931 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.527 4.107 -8.764 1.00 25.00 H new ATOM 523 N ARG A 39 -7.031 2.782 -9.552 1.00 25.00 N ATOM 524 CA ARG A 39 -8.113 3.104 -10.457 1.00 25.00 C ATOM 525 C ARG A 39 -7.770 4.460 -11.055 1.00 25.00 C ATOM 526 O ARG A 39 -6.741 5.036 -10.699 1.00 25.00 O ATOM 527 CB ARG A 39 -9.442 3.166 -9.691 1.00 25.00 C ATOM 528 CG ARG A 39 -9.851 1.824 -9.090 1.00 25.00 C ATOM 529 CD ARG A 39 -11.172 1.931 -8.334 1.00 25.00 C ATOM 530 NE ARG A 39 -11.633 0.610 -7.864 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.293 0.037 -6.714 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.494 0.614 -5.851 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.766 -1.144 -6.428 1.00 25.00 N ATOM 0 H ARG A 39 -7.188 3.095 -8.594 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.228 2.349 -11.235 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.360 3.905 -8.893 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.227 3.510 -10.365 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -9.943 1.082 -9.883 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.071 1.474 -8.414 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.052 2.600 -7.482 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -11.929 2.373 -8.982 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.266 0.093 -8.474 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.108 1.537 -6.051 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.257 0.140 -4.979 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.389 -1.616 -7.083 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.513 -1.595 -5.549 1.00 25.00 H new ATOM 547 N ASN A 40 -8.634 4.974 -11.921 1.00 25.00 N ATOM 548 CA ASN A 40 -8.476 6.296 -12.474 1.00 25.00 C ATOM 549 C ASN A 40 -8.438 7.331 -11.361 1.00 25.00 C ATOM 550 O ASN A 40 -7.900 8.422 -11.587 1.00 25.00 O ATOM 551 CB ASN A 40 -9.594 6.625 -13.485 1.00 25.00 C ATOM 552 CG ASN A 40 -10.982 6.653 -12.856 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.268 7.412 -11.945 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.852 5.823 -13.363 1.00 25.00 N ATOM 555 OXT ASN A 40 -8.948 7.028 -10.266 1.00 25.00 O ATOM 0 H ASN A 40 -9.461 4.479 -12.254 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.529 6.323 -13.013 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.389 7.594 -13.941 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.580 5.886 -14.286 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.804 5.796 -12.998 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.580 5.201 -14.125 1.00 25.00 H new TER 562 ASN A 40