USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 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 29 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 31 ASN : amide:sc= -0.0845 K(o=-0.084,f=-0.62) USER MOD Single : A 1 ALA N :NH3+ 165:sc= -0.076 (180deg=-0.303) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 ASN :FLIP amide:sc= -3.2! C(o=-5.2!,f=-3.2!) USER MOD Single : A 13 HIS : no HD1:sc= -0.0258 X(o=-0.026,f=-0.24) USER MOD Single : A 14 SER OG : rot 180:sc= 0.139 USER MOD Single : A 19 HIS : no HD1:sc= -0.652 X(o=-0.65,f=-0.32) USER MOD Single : A 25 ASN : amide:sc= -6.79! C(o=-6.8!,f=-9.7!) USER MOD Single : A 33 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.0109) USER MOD Single : A 40 ASN : amide:sc= -1.29! C(o=-1.3!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.748 -2.284 -5.083 1.00 1.00 N ATOM 2 CA ALA A 1 3.659 -1.277 -5.103 1.00 1.00 C ATOM 3 C ALA A 1 4.194 0.077 -4.650 1.00 1.00 C ATOM 4 O ALA A 1 3.445 0.926 -4.207 1.00 1.00 O ATOM 5 CB ALA A 1 2.533 -1.704 -4.149 1.00 1.00 C ATOM 0 H1 ALA A 1 4.339 -3.239 -5.142 1.00 1.00 H new ATOM 0 H2 ALA A 1 5.380 -2.127 -5.894 1.00 1.00 H new ATOM 0 H3 ALA A 1 5.289 -2.193 -4.199 1.00 1.00 H new ATOM 0 HA ALA A 1 3.275 -1.202 -6.120 1.00 1.00 H new ATOM 0 HB1 ALA A 1 1.737 -0.960 -4.169 1.00 1.00 H new ATOM 0 HB2 ALA A 1 2.136 -2.669 -4.464 1.00 1.00 H new ATOM 0 HB3 ALA A 1 2.926 -1.787 -3.136 1.00 1.00 H new ATOM 13 N THR A 2 5.481 0.254 -4.776 1.00 1.00 N ATOM 14 CA THR A 2 6.088 1.545 -4.359 1.00 1.00 C ATOM 15 C THR A 2 5.247 2.723 -4.835 1.00 1.00 C ATOM 16 O THR A 2 4.961 2.847 -6.007 1.00 1.00 O ATOM 17 CB THR A 2 7.481 1.647 -4.991 1.00 1.00 C ATOM 18 OG1 THR A 2 7.913 2.970 -4.727 1.00 1.00 O ATOM 19 CG2 THR A 2 7.401 1.563 -6.523 1.00 1.00 C ATOM 0 H THR A 2 6.133 -0.436 -5.148 1.00 1.00 H new ATOM 0 HA THR A 2 6.144 1.576 -3.271 1.00 1.00 H new ATOM 0 HB THR A 2 8.120 0.854 -4.602 1.00 1.00 H new ATOM 0 HG1 THR A 2 8.807 3.104 -5.106 1.00 1.00 H new ATOM 0 HG21 THR A 2 8.403 1.638 -6.944 1.00 1.00 H new ATOM 0 HG22 THR A 2 6.956 0.611 -6.812 1.00 1.00 H new ATOM 0 HG23 THR A 2 6.787 2.380 -6.901 1.00 1.00 H new ATOM 27 N CYS A 3 4.869 3.568 -3.913 1.00 1.00 N ATOM 28 CA CYS A 3 4.046 4.743 -4.296 1.00 1.00 C ATOM 29 C CYS A 3 4.918 5.847 -4.893 1.00 1.00 C ATOM 30 O CYS A 3 5.997 6.121 -4.400 1.00 1.00 O ATOM 31 CB CYS A 3 3.355 5.285 -3.035 1.00 1.00 C ATOM 32 SG CYS A 3 3.254 4.180 -1.604 1.00 1.00 S ATOM 0 H CYS A 3 5.094 3.494 -2.921 1.00 1.00 H new ATOM 0 HA CYS A 3 3.314 4.435 -5.042 1.00 1.00 H new ATOM 0 HB2 CYS A 3 3.878 6.190 -2.726 1.00 1.00 H new ATOM 0 HB3 CYS A 3 2.341 5.580 -3.306 1.00 1.00 H new ATOM 37 N ASP A 4 4.437 6.453 -5.947 1.00 1.00 N ATOM 38 CA ASP A 4 5.219 7.539 -6.598 1.00 1.00 C ATOM 39 C ASP A 4 4.677 7.831 -7.996 1.00 1.00 C ATOM 40 O ASP A 4 5.036 8.816 -8.611 1.00 1.00 O ATOM 41 CB ASP A 4 6.687 7.087 -6.716 1.00 1.00 C ATOM 42 CG ASP A 4 7.287 7.625 -8.019 1.00 1.00 C ATOM 43 OD1 ASP A 4 7.759 8.750 -7.976 1.00 1.00 O ATOM 44 OD2 ASP A 4 7.243 6.878 -8.983 1.00 1.00 O ATOM 0 H ASP A 4 3.539 6.242 -6.382 1.00 1.00 H new ATOM 0 HA ASP A 4 5.140 8.444 -5.995 1.00 1.00 H new ATOM 0 HB2 ASP A 4 7.260 7.450 -5.863 1.00 1.00 H new ATOM 0 HB3 ASP A 4 6.746 5.999 -6.699 1.00 1.00 H new ATOM 50 N LEU A 5 3.816 6.971 -8.467 1.00 1.00 N ATOM 51 CA LEU A 5 3.240 7.175 -9.821 1.00 1.00 C ATOM 52 C LEU A 5 2.762 8.611 -10.010 1.00 1.00 C ATOM 53 O LEU A 5 3.425 9.408 -10.646 1.00 1.00 O ATOM 54 CB LEU A 5 2.049 6.222 -9.982 1.00 1.00 C ATOM 55 CG LEU A 5 2.567 4.782 -10.023 1.00 1.00 C ATOM 56 CD1 LEU A 5 1.473 3.837 -9.519 1.00 1.00 C ATOM 57 CD2 LEU A 5 2.928 4.409 -11.465 1.00 1.00 C ATOM 0 H LEU A 5 3.489 6.140 -7.974 1.00 1.00 H new ATOM 0 HA LEU A 5 4.008 6.975 -10.568 1.00 1.00 H new ATOM 0 HB2 LEU A 5 1.351 6.348 -9.154 1.00 1.00 H new ATOM 0 HB3 LEU A 5 1.503 6.452 -10.897 1.00 1.00 H new ATOM 0 HG LEU A 5 3.451 4.696 -9.391 1.00 1.00 H new ATOM 0 HD11 LEU A 5 1.838 2.810 -9.547 1.00 1.00 H new ATOM 0 HD12 LEU A 5 1.208 4.100 -8.495 1.00 1.00 H new ATOM 0 HD13 LEU A 5 0.593 3.927 -10.156 1.00 1.00 H new ATOM 0 HD21 LEU A 5 3.297 3.384 -11.494 1.00 1.00 H new ATOM 0 HD22 LEU A 5 2.043 4.494 -12.095 1.00 1.00 H new ATOM 0 HD23 LEU A 5 3.701 5.083 -11.833 1.00 1.00 H new ATOM 69 N LEU A 6 1.623 8.920 -9.458 1.00 1.00 N ATOM 70 CA LEU A 6 1.093 10.304 -9.606 1.00 1.00 C ATOM 71 C LEU A 6 0.285 10.722 -8.370 1.00 1.00 C ATOM 72 O LEU A 6 -0.858 11.121 -8.470 1.00 1.00 O ATOM 73 CB LEU A 6 0.190 10.335 -10.854 1.00 1.00 C ATOM 74 CG LEU A 6 0.365 11.670 -11.589 1.00 1.00 C ATOM 75 CD1 LEU A 6 -0.459 11.634 -12.880 1.00 1.00 C ATOM 76 CD2 LEU A 6 -0.133 12.816 -10.700 1.00 1.00 C ATOM 0 H LEU A 6 1.041 8.282 -8.916 1.00 1.00 H new ATOM 0 HA LEU A 6 1.923 11.003 -9.710 1.00 1.00 H new ATOM 0 HB2 LEU A 6 0.443 9.508 -11.518 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -0.852 10.203 -10.563 1.00 1.00 H new ATOM 0 HG LEU A 6 1.418 11.828 -11.822 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.343 12.578 -13.412 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -0.111 10.816 -13.511 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.510 11.482 -12.636 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.008 13.764 -11.224 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -1.188 12.666 -10.469 1.00 1.00 H new ATOM 0 HD23 LEU A 6 0.442 12.835 -9.774 1.00 1.00 H new ATOM 88 N SER A 7 0.904 10.633 -7.224 1.00 1.00 N ATOM 89 CA SER A 7 0.188 11.019 -5.978 1.00 1.00 C ATOM 90 C SER A 7 0.149 12.539 -5.807 1.00 1.00 C ATOM 91 O SER A 7 1.107 13.226 -6.108 1.00 1.00 O ATOM 92 CB SER A 7 0.936 10.415 -4.784 1.00 1.00 C ATOM 93 OG SER A 7 1.040 11.490 -3.862 1.00 1.00 O ATOM 0 H SER A 7 1.864 10.313 -7.098 1.00 1.00 H new ATOM 0 HA SER A 7 -0.836 10.650 -6.036 1.00 1.00 H new ATOM 0 HB2 SER A 7 0.391 9.574 -4.356 1.00 1.00 H new ATOM 0 HB3 SER A 7 1.918 10.043 -5.075 1.00 1.00 H new ATOM 0 HG SER A 7 1.510 11.187 -3.058 1.00 1.00 H new ATOM 99 N GLY A 8 -0.960 13.033 -5.322 1.00 1.00 N ATOM 100 CA GLY A 8 -1.088 14.504 -5.120 1.00 1.00 C ATOM 101 C GLY A 8 -2.441 14.840 -4.479 1.00 1.00 C ATOM 102 O GLY A 8 -3.476 14.401 -4.941 1.00 1.00 O ATOM 0 H GLY A 8 -1.778 12.484 -5.059 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -0.278 14.862 -4.484 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -0.994 15.018 -6.076 1.00 1.00 H new ATOM 106 N THR A 9 -2.401 15.613 -3.425 1.00 1.00 N ATOM 107 CA THR A 9 -3.668 15.988 -2.737 1.00 1.00 C ATOM 108 C THR A 9 -4.594 14.779 -2.604 1.00 1.00 C ATOM 109 O THR A 9 -5.790 14.921 -2.439 1.00 1.00 O ATOM 110 CB THR A 9 -4.368 17.063 -3.578 1.00 1.00 C ATOM 111 OG1 THR A 9 -3.451 18.143 -3.638 1.00 1.00 O ATOM 112 CG2 THR A 9 -5.583 17.641 -2.839 1.00 1.00 C ATOM 0 H THR A 9 -1.550 15.998 -3.014 1.00 1.00 H new ATOM 0 HA THR A 9 -3.439 16.358 -1.738 1.00 1.00 H new ATOM 0 HB THR A 9 -4.670 16.639 -4.536 1.00 1.00 H new ATOM 0 HG1 THR A 9 -3.838 18.871 -4.167 1.00 1.00 H new ATOM 0 HG21 THR A 9 -6.059 18.400 -3.459 1.00 1.00 H new ATOM 0 HG22 THR A 9 -6.296 16.843 -2.631 1.00 1.00 H new ATOM 0 HG23 THR A 9 -5.258 18.091 -1.901 1.00 1.00 H new ATOM 120 N GLY A 10 -4.016 13.610 -2.678 1.00 1.00 N ATOM 121 CA GLY A 10 -4.841 12.374 -2.556 1.00 1.00 C ATOM 122 C GLY A 10 -3.936 11.146 -2.426 1.00 1.00 C ATOM 123 O GLY A 10 -4.144 10.145 -3.080 1.00 1.00 O ATOM 0 H GLY A 10 -3.017 13.458 -2.816 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.494 12.448 -1.686 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -5.485 12.270 -3.429 1.00 1.00 H new ATOM 127 N ILE A 11 -2.952 11.252 -1.577 1.00 1.00 N ATOM 128 CA ILE A 11 -2.025 10.112 -1.388 1.00 1.00 C ATOM 129 C ILE A 11 -2.792 8.803 -1.257 1.00 1.00 C ATOM 130 O ILE A 11 -3.877 8.766 -0.712 1.00 1.00 O ATOM 131 CB ILE A 11 -1.229 10.344 -0.106 1.00 1.00 C ATOM 132 CG1 ILE A 11 -0.458 11.653 -0.206 1.00 1.00 C ATOM 133 CG2 ILE A 11 -0.222 9.192 0.069 1.00 1.00 C ATOM 134 CD1 ILE A 11 0.043 12.039 1.187 1.00 1.00 C ATOM 0 H ILE A 11 -2.754 12.076 -1.010 1.00 1.00 H new ATOM 0 HA ILE A 11 -1.366 10.045 -2.253 1.00 1.00 H new ATOM 0 HB ILE A 11 -1.913 10.387 0.742 1.00 1.00 H new ATOM 0 HG12 ILE A 11 0.382 11.545 -0.892 1.00 1.00 H new ATOM 0 HG13 ILE A 11 -1.098 12.438 -0.608 1.00 1.00 H new ATOM 0 HG21 ILE A 11 0.353 9.347 0.982 1.00 1.00 H new ATOM 0 HG22 ILE A 11 -0.759 8.246 0.134 1.00 1.00 H new ATOM 0 HG23 ILE A 11 0.454 9.167 -0.786 1.00 1.00 H new ATOM 0 HD11 ILE A 11 0.597 12.976 1.128 1.00 1.00 H new ATOM 0 HD12 ILE A 11 -0.807 12.162 1.858 1.00 1.00 H new ATOM 0 HD13 ILE A 11 0.696 11.255 1.569 1.00 1.00 H new ATOM 146 N ASN A 12 -2.211 7.754 -1.762 1.00 1.00 N ATOM 147 CA ASN A 12 -2.882 6.434 -1.680 1.00 1.00 C ATOM 148 C ASN A 12 -2.495 5.726 -0.387 1.00 1.00 C ATOM 149 O ASN A 12 -1.330 5.658 -0.042 1.00 1.00 O ATOM 150 CB ASN A 12 -2.414 5.582 -2.866 1.00 1.00 C ATOM 151 CG ASN A 12 -3.456 4.505 -3.163 1.00 1.00 C ATOM 152 OD1 ASN A 12 -4.414 4.297 -2.305 1.00 1.00 O flip ATOM 153 ND2 ASN A 12 -3.406 3.842 -4.179 1.00 1.00 N flip ATOM 0 H ASN A 12 -1.303 7.755 -2.227 1.00 1.00 H new ATOM 0 HA ASN A 12 -3.963 6.573 -1.701 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -2.266 6.211 -3.743 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -1.453 5.120 -2.639 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -2.658 4.000 -4.855 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -4.112 3.127 -4.357 1.00 1.00 H new ATOM 160 N HIS A 13 -3.477 5.216 0.308 1.00 1.00 N ATOM 161 CA HIS A 13 -3.184 4.509 1.583 1.00 1.00 C ATOM 162 C HIS A 13 -4.019 3.237 1.726 1.00 1.00 C ATOM 163 O HIS A 13 -3.674 2.353 2.486 1.00 1.00 O ATOM 164 CB HIS A 13 -3.524 5.452 2.743 1.00 1.00 C ATOM 165 CG HIS A 13 -2.292 6.290 3.094 1.00 1.00 C ATOM 166 ND1 HIS A 13 -1.177 5.824 3.452 1.00 1.00 N ATOM 167 CD2 HIS A 13 -2.126 7.664 3.100 1.00 1.00 C ATOM 168 CE1 HIS A 13 -0.340 6.759 3.677 1.00 1.00 C ATOM 169 NE2 HIS A 13 -0.863 7.963 3.477 1.00 1.00 N ATOM 0 H HIS A 13 -4.462 5.259 0.048 1.00 1.00 H new ATOM 0 HA HIS A 13 -2.131 4.227 1.591 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.353 6.103 2.466 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -3.846 4.877 3.611 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -2.888 8.385 2.843 1.00 1.00 H new ATOM 0 HE1 HIS A 13 0.679 6.591 3.994 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -0.424 8.878 3.581 1.00 1.00 H new ATOM 178 N SER A 14 -5.101 3.162 1.001 1.00 1.00 N ATOM 179 CA SER A 14 -5.952 1.964 1.091 1.00 1.00 C ATOM 180 C SER A 14 -5.525 0.896 0.083 1.00 1.00 C ATOM 181 O SER A 14 -5.467 -0.273 0.408 1.00 1.00 O ATOM 182 CB SER A 14 -7.402 2.377 0.805 1.00 1.00 C ATOM 183 OG SER A 14 -7.289 3.675 0.239 1.00 1.00 O ATOM 0 H SER A 14 -5.424 3.882 0.354 1.00 1.00 H new ATOM 0 HA SER A 14 -5.855 1.540 2.091 1.00 1.00 H new ATOM 0 HB2 SER A 14 -7.885 1.683 0.117 1.00 1.00 H new ATOM 0 HB3 SER A 14 -8.000 2.391 1.717 1.00 1.00 H new ATOM 0 HG SER A 14 -8.182 4.016 0.022 1.00 1.00 H new ATOM 189 N ALA A 15 -5.237 1.315 -1.125 1.00 1.00 N ATOM 190 CA ALA A 15 -4.815 0.330 -2.160 1.00 1.00 C ATOM 191 C ALA A 15 -3.839 -0.689 -1.582 1.00 1.00 C ATOM 192 O ALA A 15 -4.142 -1.860 -1.477 1.00 1.00 O ATOM 193 CB ALA A 15 -4.099 1.082 -3.287 1.00 1.00 C ATOM 0 H ALA A 15 -5.276 2.286 -1.434 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.701 -0.190 -2.524 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -3.783 0.374 -4.054 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -4.778 1.813 -3.726 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.225 1.595 -2.885 1.00 1.00 H new ATOM 199 N CYS A 16 -2.685 -0.211 -1.212 1.00 1.00 N ATOM 200 CA CYS A 16 -1.663 -1.122 -0.637 1.00 1.00 C ATOM 201 C CYS A 16 -2.268 -2.078 0.388 1.00 1.00 C ATOM 202 O CYS A 16 -2.048 -3.268 0.327 1.00 1.00 O ATOM 203 CB CYS A 16 -0.599 -0.271 0.065 1.00 1.00 C ATOM 204 SG CYS A 16 0.709 0.445 -0.964 1.00 1.00 S ATOM 0 H CYS A 16 -2.407 0.768 -1.283 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.237 -1.714 -1.447 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.106 0.545 0.580 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.126 -0.887 0.830 1.00 1.00 H new ATOM 209 N ALA A 17 -3.022 -1.545 1.310 1.00 1.00 N ATOM 210 CA ALA A 17 -3.637 -2.421 2.345 1.00 1.00 C ATOM 211 C ALA A 17 -4.788 -3.247 1.785 1.00 1.00 C ATOM 212 O ALA A 17 -5.168 -4.247 2.363 1.00 1.00 O ATOM 213 CB ALA A 17 -4.174 -1.538 3.475 1.00 1.00 C ATOM 0 H ALA A 17 -3.237 -0.551 1.391 1.00 1.00 H new ATOM 0 HA ALA A 17 -2.871 -3.109 2.704 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.628 -2.165 4.242 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.354 -0.967 3.911 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -4.922 -0.852 3.077 1.00 1.00 H new ATOM 219 N ALA A 18 -5.321 -2.828 0.682 1.00 1.00 N ATOM 220 CA ALA A 18 -6.444 -3.595 0.095 1.00 1.00 C ATOM 221 C ALA A 18 -5.931 -4.826 -0.626 1.00 1.00 C ATOM 222 O ALA A 18 -6.256 -5.941 -0.268 1.00 1.00 O ATOM 223 CB ALA A 18 -7.165 -2.703 -0.916 1.00 1.00 C ATOM 0 H ALA A 18 -5.033 -1.997 0.165 1.00 1.00 H new ATOM 0 HA ALA A 18 -7.118 -3.907 0.893 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.996 -3.253 -1.359 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.545 -1.815 -0.411 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.469 -2.405 -1.700 1.00 1.00 H new ATOM 229 N HIS A 19 -5.138 -4.602 -1.627 1.00 1.00 N ATOM 230 CA HIS A 19 -4.597 -5.745 -2.378 1.00 1.00 C ATOM 231 C HIS A 19 -3.837 -6.668 -1.436 1.00 1.00 C ATOM 232 O HIS A 19 -3.782 -7.861 -1.649 1.00 1.00 O ATOM 233 CB HIS A 19 -3.650 -5.215 -3.460 1.00 1.00 C ATOM 234 CG HIS A 19 -2.216 -5.606 -3.121 1.00 1.00 C ATOM 235 ND1 HIS A 19 -1.626 -6.637 -3.538 1.00 1.00 N ATOM 236 CD2 HIS A 19 -1.298 -4.956 -2.331 1.00 1.00 C ATOM 237 CE1 HIS A 19 -0.435 -6.692 -3.091 1.00 1.00 C ATOM 238 NE2 HIS A 19 -0.143 -5.657 -2.310 1.00 1.00 N ATOM 0 H HIS A 19 -4.845 -3.681 -1.953 1.00 1.00 H new ATOM 0 HA HIS A 19 -5.411 -6.306 -2.838 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -3.928 -5.622 -4.432 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.735 -4.131 -3.532 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.473 -4.028 -1.808 1.00 1.00 H new ATOM 0 HE1 HIS A 19 0.258 -7.488 -3.320 1.00 1.00 H new ATOM 0 HE2 HIS A 19 0.727 -5.446 -1.821 1.00 1.00 H new ATOM 247 N CYS A 20 -3.271 -6.095 -0.399 1.00 1.00 N ATOM 248 CA CYS A 20 -2.517 -6.928 0.571 1.00 1.00 C ATOM 249 C CYS A 20 -3.464 -7.868 1.301 1.00 1.00 C ATOM 250 O CYS A 20 -3.275 -9.068 1.311 1.00 1.00 O ATOM 251 CB CYS A 20 -1.871 -6.005 1.606 1.00 1.00 C ATOM 252 SG CYS A 20 -0.150 -5.514 1.330 1.00 1.00 S ATOM 0 H CYS A 20 -3.302 -5.097 -0.190 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.765 -7.508 0.037 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.473 -5.099 1.671 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -1.929 -6.496 2.577 1.00 1.00 H new ATOM 257 N LEU A 21 -4.495 -7.306 1.866 1.00 1.00 N ATOM 258 CA LEU A 21 -5.458 -8.147 2.603 1.00 1.00 C ATOM 259 C LEU A 21 -5.835 -9.346 1.765 1.00 1.00 C ATOM 260 O LEU A 21 -5.629 -10.479 2.162 1.00 1.00 O ATOM 261 CB LEU A 21 -6.725 -7.318 2.860 1.00 1.00 C ATOM 262 CG LEU A 21 -6.709 -6.796 4.300 1.00 1.00 C ATOM 263 CD1 LEU A 21 -7.735 -5.666 4.432 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.084 -7.932 5.257 1.00 1.00 C ATOM 0 H LEU A 21 -4.706 -6.308 1.846 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.012 -8.481 3.540 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.775 -6.484 2.160 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.612 -7.929 2.693 1.00 1.00 H new ATOM 0 HG LEU A 21 -5.714 -6.425 4.547 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -7.731 -5.288 5.454 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.478 -4.859 3.746 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.728 -6.046 4.190 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.073 -7.562 6.282 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.081 -8.298 5.014 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.365 -8.745 5.157 1.00 1.00 H new ATOM 276 N LEU A 22 -6.344 -9.060 0.599 1.00 1.00 N ATOM 277 CA LEU A 22 -6.762 -10.146 -0.327 1.00 1.00 C ATOM 278 C LEU A 22 -5.618 -11.114 -0.603 1.00 1.00 C ATOM 279 O LEU A 22 -5.832 -12.300 -0.754 1.00 1.00 O ATOM 280 CB LEU A 22 -7.190 -9.502 -1.657 1.00 1.00 C ATOM 281 CG LEU A 22 -8.642 -9.864 -1.974 1.00 1.00 C ATOM 282 CD1 LEU A 22 -9.145 -8.964 -3.105 1.00 1.00 C ATOM 283 CD2 LEU A 22 -8.715 -11.328 -2.431 1.00 1.00 C ATOM 0 H LEU A 22 -6.489 -8.114 0.247 1.00 1.00 H new ATOM 0 HA LEU A 22 -7.579 -10.703 0.132 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -7.082 -8.419 -1.597 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -6.538 -9.843 -2.461 1.00 1.00 H new ATOM 0 HG LEU A 22 -9.257 -9.726 -1.084 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -10.180 -9.216 -3.337 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -9.086 -7.921 -2.794 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -8.528 -9.113 -3.991 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -9.749 -11.587 -2.657 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -8.104 -11.461 -3.324 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -8.344 -11.976 -1.637 1.00 1.00 H new ATOM 295 N ARG A 23 -4.426 -10.598 -0.665 1.00 1.00 N ATOM 296 CA ARG A 23 -3.281 -11.456 -0.926 1.00 1.00 C ATOM 297 C ARG A 23 -3.059 -12.375 0.270 1.00 1.00 C ATOM 298 O ARG A 23 -2.402 -13.392 0.172 1.00 1.00 O ATOM 299 CB ARG A 23 -2.094 -10.515 -1.075 1.00 1.00 C ATOM 300 CG ARG A 23 -1.584 -10.496 -2.522 1.00 1.00 C ATOM 301 CD ARG A 23 -0.708 -11.725 -2.787 1.00 1.00 C ATOM 302 NE ARG A 23 -1.210 -12.873 -1.983 1.00 1.00 N ATOM 303 CZ ARG A 23 -1.740 -13.898 -2.594 1.00 1.00 C ATOM 304 NH1 ARG A 23 -1.100 -14.435 -3.597 1.00 1.00 N ATOM 305 NH2 ARG A 23 -2.889 -14.353 -2.181 1.00 1.00 N ATOM 0 H ARG A 23 -4.211 -9.608 -0.543 1.00 1.00 H new ATOM 0 HA ARG A 23 -3.422 -12.075 -1.812 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -2.384 -9.508 -0.775 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.291 -10.828 -0.407 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.427 -10.485 -3.213 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -1.012 -9.586 -2.702 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.724 -11.975 -3.848 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.328 -11.510 -2.526 1.00 1.00 H new ATOM 0 HE ARG A 23 -1.141 -12.859 -0.965 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -0.201 -14.053 -3.892 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -1.499 -15.236 -4.086 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -3.360 -13.909 -1.392 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -3.318 -15.153 -2.646 1.00 1.00 H new ATOM 319 N GLY A 24 -3.634 -11.982 1.380 1.00 1.00 N ATOM 320 CA GLY A 24 -3.496 -12.793 2.624 1.00 1.00 C ATOM 321 C GLY A 24 -2.562 -12.091 3.612 1.00 1.00 C ATOM 322 O GLY A 24 -1.720 -12.723 4.218 1.00 1.00 O ATOM 0 H GLY A 24 -4.193 -11.134 1.476 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -4.475 -12.941 3.080 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -3.104 -13.781 2.381 1.00 1.00 H new ATOM 326 N ASN A 25 -2.732 -10.793 3.756 1.00 1.00 N ATOM 327 CA ASN A 25 -1.874 -10.041 4.685 1.00 1.00 C ATOM 328 C ASN A 25 -2.671 -9.497 5.856 1.00 1.00 C ATOM 329 O ASN A 25 -3.832 -9.814 6.025 1.00 1.00 O ATOM 330 CB ASN A 25 -1.346 -8.859 3.920 1.00 1.00 C ATOM 331 CG ASN A 25 0.156 -8.936 3.876 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.858 -8.235 4.573 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.687 -9.784 3.059 1.00 1.00 N ATOM 0 H ASN A 25 -3.432 -10.238 3.263 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.091 -10.696 5.066 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.753 -8.853 2.909 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.662 -7.931 4.396 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.702 -9.866 2.998 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.091 -10.371 2.475 1.00 1.00 H new ATOM 340 N ARG A 26 -2.020 -8.682 6.642 1.00 1.00 N ATOM 341 CA ARG A 26 -2.700 -8.082 7.806 1.00 1.00 C ATOM 342 C ARG A 26 -2.982 -6.618 7.503 1.00 1.00 C ATOM 343 O ARG A 26 -3.746 -5.971 8.190 1.00 1.00 O ATOM 344 CB ARG A 26 -1.776 -8.172 9.026 1.00 1.00 C ATOM 345 CG ARG A 26 -2.616 -8.023 10.297 1.00 1.00 C ATOM 346 CD ARG A 26 -1.717 -7.598 11.457 1.00 1.00 C ATOM 347 NE ARG A 26 -2.535 -7.521 12.701 1.00 1.00 N ATOM 348 CZ ARG A 26 -1.939 -7.505 13.863 1.00 1.00 C ATOM 349 NH1 ARG A 26 -1.371 -8.598 14.296 1.00 1.00 N ATOM 350 NH2 ARG A 26 -1.929 -6.398 14.554 1.00 1.00 N ATOM 0 H ARG A 26 -1.044 -8.410 6.521 1.00 1.00 H new ATOM 0 HA ARG A 26 -3.632 -8.609 8.010 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -1.251 -9.127 9.031 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.017 -7.391 8.982 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -3.401 -7.283 10.142 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.109 -8.966 10.532 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -0.904 -8.313 11.585 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.261 -6.631 11.245 1.00 1.00 H new ATOM 0 HE ARG A 26 -3.553 -7.481 12.645 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.397 -9.446 13.729 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -0.901 -8.604 15.201 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -2.382 -5.562 14.185 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -1.468 -6.369 15.463 1.00 1.00 H new ATOM 364 N GLY A 27 -2.350 -6.129 6.461 1.00 1.00 N ATOM 365 CA GLY A 27 -2.567 -4.697 6.081 1.00 1.00 C ATOM 366 C GLY A 27 -1.262 -4.055 5.600 1.00 1.00 C ATOM 367 O GLY A 27 -0.224 -4.686 5.585 1.00 1.00 O ATOM 0 H GLY A 27 -1.704 -6.649 5.867 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.319 -4.635 5.294 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -2.955 -4.144 6.937 1.00 1.00 H new ATOM 371 N GLY A 28 -1.344 -2.806 5.213 1.00 1.00 N ATOM 372 CA GLY A 28 -0.115 -2.109 4.731 1.00 1.00 C ATOM 373 C GLY A 28 -0.332 -0.594 4.668 1.00 1.00 C ATOM 374 O GLY A 28 -1.380 -0.098 5.026 1.00 1.00 O ATOM 0 H GLY A 28 -2.197 -2.246 5.210 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.719 -2.333 5.396 1.00 1.00 H new ATOM 0 HA3 GLY A 28 0.156 -2.483 3.743 1.00 1.00 H new ATOM 378 N TYR A 29 0.672 0.108 4.211 1.00 1.00 N ATOM 379 CA TYR A 29 0.550 1.587 4.112 1.00 1.00 C ATOM 380 C TYR A 29 1.625 2.162 3.195 1.00 1.00 C ATOM 381 O TYR A 29 2.657 1.557 2.989 1.00 1.00 O ATOM 382 CB TYR A 29 0.733 2.183 5.514 1.00 1.00 C ATOM 383 CG TYR A 29 2.111 1.800 6.059 1.00 1.00 C ATOM 384 CD1 TYR A 29 2.341 0.537 6.562 1.00 1.00 C ATOM 385 CD2 TYR A 29 3.142 2.720 6.064 1.00 1.00 C ATOM 386 CE1 TYR A 29 3.578 0.197 7.070 1.00 1.00 C ATOM 387 CE2 TYR A 29 4.381 2.380 6.572 1.00 1.00 C ATOM 388 CZ TYR A 29 4.610 1.117 7.077 1.00 1.00 C ATOM 389 OH TYR A 29 5.846 0.779 7.586 1.00 1.00 O ATOM 0 H TYR A 29 1.565 -0.279 3.904 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.429 1.835 3.702 1.00 1.00 H new ATOM 0 HB2 TYR A 29 0.635 3.268 5.475 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.048 1.817 6.181 1.00 1.00 H new ATOM 0 HD1 TYR A 29 1.545 -0.193 6.558 1.00 1.00 H new ATOM 0 HD2 TYR A 29 2.978 3.711 5.668 1.00 1.00 H new ATOM 0 HE1 TYR A 29 3.741 -0.795 7.465 1.00 1.00 H new ATOM 0 HE2 TYR A 29 5.177 3.110 6.574 1.00 1.00 H new ATOM 0 HH TYR A 29 6.452 1.546 7.510 1.00 1.00 H new ATOM 399 N CYS A 30 1.361 3.326 2.663 1.00 1.00 N ATOM 400 CA CYS A 30 2.357 3.955 1.759 1.00 1.00 C ATOM 401 C CYS A 30 3.403 4.721 2.560 1.00 1.00 C ATOM 402 O CYS A 30 3.173 5.840 2.971 1.00 1.00 O ATOM 403 CB CYS A 30 1.628 4.945 0.837 1.00 1.00 C ATOM 404 SG CYS A 30 1.382 4.454 -0.891 1.00 1.00 S ATOM 0 H CYS A 30 0.506 3.861 2.816 1.00 1.00 H new ATOM 0 HA CYS A 30 2.852 3.174 1.182 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.649 5.151 1.271 1.00 1.00 H new ATOM 0 HB3 CYS A 30 2.183 5.883 0.844 1.00 1.00 H new ATOM 409 N ASN A 31 4.533 4.100 2.777 1.00 1.00 N ATOM 410 CA ASN A 31 5.604 4.779 3.549 1.00 1.00 C ATOM 411 C ASN A 31 5.745 6.236 3.126 1.00 1.00 C ATOM 412 O ASN A 31 5.741 6.548 1.950 1.00 1.00 O ATOM 413 CB ASN A 31 6.920 4.067 3.281 1.00 1.00 C ATOM 414 CG ASN A 31 7.558 3.662 4.613 1.00 1.00 C ATOM 415 OD1 ASN A 31 7.130 2.729 5.262 1.00 1.00 O ATOM 416 ND2 ASN A 31 8.584 4.337 5.054 1.00 1.00 N ATOM 0 H ASN A 31 4.756 3.159 2.454 1.00 1.00 H new ATOM 0 HA ASN A 31 5.347 4.746 4.608 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.750 3.185 2.663 1.00 1.00 H new ATOM 0 HB3 ASN A 31 7.593 4.720 2.726 1.00 1.00 H new ATOM 0 HD21 ASN A 31 9.021 4.080 5.939 1.00 1.00 H new ATOM 0 HD22 ASN A 31 8.949 5.122 4.514 1.00 1.00 H new ATOM 423 N GLY A 32 5.867 7.105 4.093 1.00 1.00 N ATOM 424 CA GLY A 32 6.005 8.551 3.769 1.00 1.00 C ATOM 425 C GLY A 32 7.150 8.774 2.781 1.00 1.00 C ATOM 426 O GLY A 32 7.279 9.836 2.203 1.00 1.00 O ATOM 0 H GLY A 32 5.877 6.877 5.087 1.00 1.00 H new ATOM 0 HA2 GLY A 32 5.073 8.925 3.344 1.00 1.00 H new ATOM 0 HA3 GLY A 32 6.189 9.118 4.682 1.00 1.00 H new ATOM 430 N LYS A 33 7.961 7.767 2.604 1.00 1.00 N ATOM 431 CA LYS A 33 9.095 7.907 1.664 1.00 1.00 C ATOM 432 C LYS A 33 8.673 7.524 0.246 1.00 1.00 C ATOM 433 O LYS A 33 9.500 7.279 -0.608 1.00 1.00 O ATOM 434 CB LYS A 33 10.208 6.960 2.125 1.00 1.00 C ATOM 435 CG LYS A 33 11.551 7.491 1.625 1.00 1.00 C ATOM 436 CD LYS A 33 12.622 6.415 1.808 1.00 1.00 C ATOM 437 CE LYS A 33 13.961 7.086 2.130 1.00 1.00 C ATOM 438 NZ LYS A 33 14.011 7.507 3.562 1.00 1.00 N ATOM 0 H LYS A 33 7.884 6.862 3.068 1.00 1.00 H new ATOM 0 HA LYS A 33 9.435 8.943 1.655 1.00 1.00 H new ATOM 0 HB2 LYS A 33 10.213 6.886 3.212 1.00 1.00 H new ATOM 0 HB3 LYS A 33 10.032 5.956 1.738 1.00 1.00 H new ATOM 0 HG2 LYS A 33 11.476 7.770 0.574 1.00 1.00 H new ATOM 0 HG3 LYS A 33 11.826 8.391 2.175 1.00 1.00 H new ATOM 0 HD2 LYS A 33 12.339 5.736 2.613 1.00 1.00 H new ATOM 0 HD3 LYS A 33 12.711 5.816 0.902 1.00 1.00 H new ATOM 0 HE2 LYS A 33 14.779 6.396 1.920 1.00 1.00 H new ATOM 0 HE3 LYS A 33 14.103 7.954 1.486 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 14.743 8.236 3.684 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 13.087 7.893 3.843 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 14.238 6.685 4.158 1.00 1.00 H new ATOM 452 N ALA A 34 7.384 7.482 0.025 1.00 1.00 N ATOM 453 CA ALA A 34 6.886 7.119 -1.328 1.00 1.00 C ATOM 454 C ALA A 34 7.117 5.635 -1.607 1.00 1.00 C ATOM 455 O ALA A 34 7.500 5.257 -2.696 1.00 1.00 O ATOM 456 CB ALA A 34 7.661 7.945 -2.367 1.00 1.00 C ATOM 0 H ALA A 34 6.663 7.682 0.719 1.00 1.00 H new ATOM 0 HA ALA A 34 5.817 7.324 -1.384 1.00 1.00 H new ATOM 0 HB1 ALA A 34 7.310 7.693 -3.368 1.00 1.00 H new ATOM 0 HB2 ALA A 34 7.499 9.007 -2.182 1.00 1.00 H new ATOM 0 HB3 ALA A 34 8.725 7.722 -2.289 1.00 1.00 H new ATOM 462 N VAL A 35 6.873 4.822 -0.612 1.00 1.00 N ATOM 463 CA VAL A 35 7.068 3.359 -0.785 1.00 1.00 C ATOM 464 C VAL A 35 5.906 2.592 -0.163 1.00 1.00 C ATOM 465 O VAL A 35 5.258 3.089 0.730 1.00 1.00 O ATOM 466 CB VAL A 35 8.371 2.965 -0.074 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.530 1.444 -0.105 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.553 3.612 -0.802 1.00 1.00 C ATOM 0 H VAL A 35 6.548 5.111 0.310 1.00 1.00 H new ATOM 0 HA VAL A 35 7.116 3.117 -1.847 1.00 1.00 H new ATOM 0 HB VAL A 35 8.342 3.306 0.961 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.455 1.164 0.400 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.685 0.979 0.403 1.00 1.00 H new ATOM 0 HG13 VAL A 35 8.564 1.103 -1.140 1.00 1.00 H new ATOM 0 HG21 VAL A 35 10.482 3.337 -0.303 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.579 3.264 -1.835 1.00 1.00 H new ATOM 0 HG23 VAL A 35 9.440 4.696 -0.787 1.00 1.00 H new ATOM 478 N CYS A 36 5.660 1.400 -0.653 1.00 1.00 N ATOM 479 CA CYS A 36 4.534 0.591 -0.096 1.00 1.00 C ATOM 480 C CYS A 36 5.043 -0.592 0.719 1.00 1.00 C ATOM 481 O CYS A 36 5.554 -1.551 0.173 1.00 1.00 O ATOM 482 CB CYS A 36 3.699 0.055 -1.264 1.00 1.00 C ATOM 483 SG CYS A 36 2.215 -0.900 -0.854 1.00 1.00 S ATOM 0 H CYS A 36 6.185 0.957 -1.407 1.00 1.00 H new ATOM 0 HA CYS A 36 3.941 1.229 0.559 1.00 1.00 H new ATOM 0 HB2 CYS A 36 3.396 0.902 -1.879 1.00 1.00 H new ATOM 0 HB3 CYS A 36 4.344 -0.571 -1.880 1.00 1.00 H new ATOM 488 N VAL A 37 4.883 -0.494 2.013 1.00 1.00 N ATOM 489 CA VAL A 37 5.339 -1.594 2.906 1.00 1.00 C ATOM 490 C VAL A 37 4.134 -2.287 3.531 1.00 1.00 C ATOM 491 O VAL A 37 3.316 -1.652 4.167 1.00 1.00 O ATOM 492 CB VAL A 37 6.192 -0.988 4.026 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.312 -1.997 5.170 1.00 1.00 C ATOM 494 CG2 VAL A 37 7.587 -0.676 3.478 1.00 1.00 C ATOM 0 H VAL A 37 4.456 0.301 2.488 1.00 1.00 H new ATOM 0 HA VAL A 37 5.915 -2.318 2.330 1.00 1.00 H new ATOM 0 HB VAL A 37 5.726 -0.073 4.393 1.00 1.00 H new ATOM 0 HG11 VAL A 37 6.918 -1.570 5.969 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.319 -2.232 5.553 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.784 -2.908 4.803 1.00 1.00 H new ATOM 0 HG21 VAL A 37 8.200 -0.244 4.269 1.00 1.00 H new ATOM 0 HG22 VAL A 37 8.051 -1.595 3.120 1.00 1.00 H new ATOM 0 HG23 VAL A 37 7.504 0.034 2.655 1.00 1.00 H new ATOM 504 N CYS A 38 4.049 -3.577 3.341 1.00 1.00 N ATOM 505 CA CYS A 38 2.912 -4.326 3.907 1.00 1.00 C ATOM 506 C CYS A 38 3.285 -5.064 5.184 1.00 1.00 C ATOM 507 O CYS A 38 4.370 -4.911 5.710 1.00 1.00 O ATOM 508 CB CYS A 38 2.448 -5.356 2.874 1.00 1.00 C ATOM 509 SG CYS A 38 0.771 -6.009 3.055 1.00 1.00 S ATOM 0 H CYS A 38 4.722 -4.136 2.817 1.00 1.00 H new ATOM 0 HA CYS A 38 2.126 -3.610 4.149 1.00 1.00 H new ATOM 0 HB2 CYS A 38 2.530 -4.904 1.886 1.00 1.00 H new ATOM 0 HB3 CYS A 38 3.142 -6.196 2.899 1.00 1.00 H new ATOM 514 N ARG A 39 2.359 -5.854 5.649 1.00 1.00 N ATOM 515 CA ARG A 39 2.594 -6.629 6.877 1.00 1.00 C ATOM 516 C ARG A 39 1.540 -7.730 7.029 1.00 1.00 C ATOM 517 O ARG A 39 0.343 -7.470 7.012 1.00 1.00 O ATOM 518 CB ARG A 39 2.533 -5.678 8.080 1.00 1.00 C ATOM 519 CG ARG A 39 1.347 -4.719 7.928 1.00 1.00 C ATOM 520 CD ARG A 39 1.212 -3.883 9.207 1.00 1.00 C ATOM 521 NE ARG A 39 2.534 -3.278 9.538 1.00 1.00 N ATOM 522 CZ ARG A 39 2.966 -3.321 10.770 1.00 1.00 C ATOM 523 NH1 ARG A 39 2.245 -2.769 11.707 1.00 1.00 N ATOM 524 NH2 ARG A 39 4.104 -3.908 11.020 1.00 1.00 N ATOM 0 H ARG A 39 1.444 -5.991 5.220 1.00 1.00 H new ATOM 0 HA ARG A 39 3.575 -7.102 6.824 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.433 -6.250 9.002 1.00 1.00 H new ATOM 0 HB3 ARG A 39 3.462 -5.112 8.155 1.00 1.00 H new ATOM 0 HG2 ARG A 39 1.498 -4.068 7.067 1.00 1.00 H new ATOM 0 HG3 ARG A 39 0.430 -5.280 7.747 1.00 1.00 H new ATOM 0 HD2 ARG A 39 0.465 -3.101 9.068 1.00 1.00 H new ATOM 0 HD3 ARG A 39 0.868 -4.509 10.031 1.00 1.00 H new ATOM 0 HE ARG A 39 3.095 -2.835 8.810 1.00 1.00 H new ATOM 0 HH11 ARG A 39 1.363 -2.315 11.471 1.00 1.00 H new ATOM 0 HH12 ARG A 39 2.564 -2.791 12.676 1.00 1.00 H new ATOM 0 HH21 ARG A 39 4.641 -4.324 10.259 1.00 1.00 H new ATOM 0 HH22 ARG A 39 4.457 -3.951 11.976 1.00 1.00 H new ATOM 538 N ASN A 40 2.016 -8.947 7.146 1.00 1.00 N ATOM 539 CA ASN A 40 1.103 -10.097 7.297 1.00 1.00 C ATOM 540 C ASN A 40 1.180 -10.678 8.705 1.00 1.00 C ATOM 541 O ASN A 40 0.231 -11.354 9.064 1.00 1.00 O ATOM 542 CB ASN A 40 1.525 -11.178 6.291 1.00 1.00 C ATOM 543 CG ASN A 40 2.661 -12.003 6.871 1.00 1.00 C ATOM 544 OD1 ASN A 40 2.483 -12.765 7.801 1.00 1.00 O ATOM 545 ND2 ASN A 40 3.843 -11.880 6.346 1.00 1.00 N ATOM 546 OXT ASN A 40 2.187 -10.417 9.343 1.00 1.00 O ATOM 0 H ASN A 40 3.008 -9.183 7.142 1.00 1.00 H new ATOM 0 HA ASN A 40 0.080 -9.766 7.117 1.00 1.00 H new ATOM 0 HB2 ASN A 40 0.677 -11.822 6.058 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.840 -10.715 5.356 1.00 1.00 H new ATOM 0 HD21 ASN A 40 4.624 -12.423 6.714 1.00 1.00 H new ATOM 0 HD22 ASN A 40 3.990 -11.240 5.566 1.00 1.00 H new TER 553 ASN A 40