USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 ASN : amide:sc= -0.348 K(o=-0.35,f=0.57) USER MOD Single : A 1 CYS N :NH3+ -142:sc= 0.549 (180deg=0.114) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.612 K(o=-0.61,f=-12!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -40:sc= 0.858 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 24 LYS NZ :NH3+ 164:sc= -0.102 (180deg=-0.526) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0618 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc=-0.00369 K(o=-0.0037,f=-0.78) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.912 0.016 0.754 1.00 33.42 N ATOM 2 CA CYS A 1 1.629 -0.160 -0.503 1.00 55.01 C ATOM 3 C CYS A 1 2.851 -1.053 -0.312 1.00 71.31 C ATOM 4 O CYS A 1 3.399 -1.146 0.786 1.00 43.14 O ATOM 5 CB CYS A 1 2.058 1.197 -1.064 1.00 13.45 C ATOM 6 SG CYS A 1 2.810 2.307 0.170 1.00 62.20 S ATOM 0 H1 CYS A 1 -0.112 0.020 0.572 1.00 33.42 H new ATOM 0 H2 CYS A 1 1.146 -0.765 1.399 1.00 33.42 H new ATOM 0 H3 CYS A 1 1.190 0.919 1.189 1.00 33.42 H new ATOM 0 HA CYS A 1 0.956 -0.642 -1.212 1.00 55.01 H new ATOM 0 HB2 CYS A 1 2.770 1.035 -1.873 1.00 13.45 H new ATOM 0 HB3 CYS A 1 1.188 1.690 -1.499 1.00 13.45 H new ATOM 11 N ALA A 2 3.272 -1.709 -1.389 1.00 11.40 N ATOM 12 CA ALA A 2 4.430 -2.592 -1.341 1.00 61.31 C ATOM 13 C ALA A 2 5.727 -1.794 -1.269 1.00 2.14 C ATOM 14 O ALA A 2 5.749 -0.599 -1.563 1.00 10.23 O ATOM 15 CB ALA A 2 4.442 -3.513 -2.552 1.00 72.04 C ATOM 0 H ALA A 2 2.828 -1.645 -2.305 1.00 11.40 H new ATOM 0 HA ALA A 2 4.356 -3.198 -0.438 1.00 61.31 H new ATOM 0 HB1 ALA A 2 5.313 -4.167 -2.503 1.00 72.04 H new ATOM 0 HB2 ALA A 2 3.534 -4.117 -2.559 1.00 72.04 H new ATOM 0 HB3 ALA A 2 4.488 -2.916 -3.463 1.00 72.04 H new ATOM 21 N SER A 3 6.807 -2.462 -0.874 1.00 54.14 N ATOM 22 CA SER A 3 8.107 -1.813 -0.759 1.00 4.02 C ATOM 23 C SER A 3 8.929 -2.014 -2.028 1.00 43.44 C ATOM 24 O SER A 3 8.526 -2.742 -2.935 1.00 73.21 O ATOM 25 CB SER A 3 8.870 -2.363 0.448 1.00 12.22 C ATOM 26 OG SER A 3 7.978 -2.799 1.459 1.00 11.14 O ATOM 0 H SER A 3 6.807 -3.452 -0.628 1.00 54.14 H new ATOM 0 HA SER A 3 7.941 -0.745 -0.620 1.00 4.02 H new ATOM 0 HB2 SER A 3 9.503 -3.193 0.135 1.00 12.22 H new ATOM 0 HB3 SER A 3 9.529 -1.592 0.848 1.00 12.22 H new ATOM 0 HG SER A 3 8.490 -3.148 2.219 1.00 11.14 H new ATOM 32 N LYS A 4 10.086 -1.362 -2.086 1.00 54.41 N ATOM 33 CA LYS A 4 10.967 -1.467 -3.243 1.00 23.54 C ATOM 34 C LYS A 4 11.454 -2.901 -3.426 1.00 73.44 C ATOM 35 O LYS A 4 11.734 -3.601 -2.454 1.00 44.11 O ATOM 36 CB LYS A 4 12.165 -0.528 -3.084 1.00 52.25 C ATOM 37 CG LYS A 4 13.225 -1.049 -2.130 1.00 11.24 C ATOM 38 CD LYS A 4 14.443 -1.565 -2.877 1.00 3.42 C ATOM 39 CE LYS A 4 15.123 -2.695 -2.120 1.00 64.55 C ATOM 40 NZ LYS A 4 16.503 -2.946 -2.621 1.00 63.41 N ATOM 0 H LYS A 4 10.435 -0.755 -1.344 1.00 54.41 H new ATOM 0 HA LYS A 4 10.400 -1.177 -4.128 1.00 23.54 H new ATOM 0 HB2 LYS A 4 12.618 -0.362 -4.061 1.00 52.25 H new ATOM 0 HB3 LYS A 4 11.812 0.440 -2.728 1.00 52.25 H new ATOM 0 HG2 LYS A 4 13.525 -0.253 -1.449 1.00 11.24 H new ATOM 0 HG3 LYS A 4 12.805 -1.849 -1.520 1.00 11.24 H new ATOM 0 HD2 LYS A 4 14.144 -1.916 -3.865 1.00 3.42 H new ATOM 0 HD3 LYS A 4 15.150 -0.750 -3.029 1.00 3.42 H new ATOM 0 HE2 LYS A 4 15.161 -2.450 -1.059 1.00 64.55 H new ATOM 0 HE3 LYS A 4 14.531 -3.605 -2.216 1.00 64.55 H new ATOM 0 HZ1 LYS A 4 16.933 -3.723 -2.080 1.00 63.41 H new ATOM 0 HZ2 LYS A 4 16.465 -3.205 -3.628 1.00 63.41 H new ATOM 0 HZ3 LYS A 4 17.076 -2.086 -2.506 1.00 63.41 H new ATOM 54 N ASN A 5 11.552 -3.332 -4.680 1.00 43.10 N ATOM 55 CA ASN A 5 12.006 -4.683 -4.991 1.00 1.42 C ATOM 56 C ASN A 5 10.926 -5.709 -4.661 1.00 42.32 C ATOM 57 O ASN A 5 11.144 -6.914 -4.782 1.00 41.41 O ATOM 58 CB ASN A 5 13.285 -5.005 -4.215 1.00 40.51 C ATOM 59 CG ASN A 5 14.149 -6.029 -4.925 1.00 21.25 C ATOM 60 OD1 ASN A 5 13.641 -6.957 -5.555 1.00 12.52 O ATOM 61 ND2 ASN A 5 15.463 -5.866 -4.824 1.00 41.23 N ATOM 0 H ASN A 5 11.323 -2.765 -5.497 1.00 43.10 H new ATOM 0 HA ASN A 5 12.215 -4.732 -6.060 1.00 1.42 H new ATOM 0 HB2 ASN A 5 13.858 -4.089 -4.068 1.00 40.51 H new ATOM 0 HB3 ASN A 5 13.022 -5.379 -3.225 1.00 40.51 H new ATOM 0 HD21 ASN A 5 16.095 -6.525 -5.279 1.00 41.23 H new ATOM 0 HD22 ASN A 5 15.840 -5.082 -4.291 1.00 41.23 H new ATOM 68 N GLU A 6 9.762 -5.221 -4.245 1.00 34.11 N ATOM 69 CA GLU A 6 8.648 -6.096 -3.898 1.00 21.32 C ATOM 70 C GLU A 6 7.691 -6.252 -5.076 1.00 15.32 C ATOM 71 O GLU A 6 7.707 -5.453 -6.012 1.00 52.41 O ATOM 72 CB GLU A 6 7.896 -5.545 -2.685 1.00 2.05 C ATOM 73 CG GLU A 6 8.799 -5.215 -1.507 1.00 74.25 C ATOM 74 CD GLU A 6 9.280 -6.453 -0.776 1.00 75.41 C ATOM 75 OE1 GLU A 6 8.453 -7.101 -0.100 1.00 12.32 O ATOM 76 OE2 GLU A 6 10.482 -6.775 -0.880 1.00 14.03 O ATOM 0 H GLU A 6 9.566 -4.226 -4.140 1.00 34.11 H new ATOM 0 HA GLU A 6 9.054 -7.077 -3.650 1.00 21.32 H new ATOM 0 HB2 GLU A 6 7.356 -4.646 -2.981 1.00 2.05 H new ATOM 0 HB3 GLU A 6 7.151 -6.275 -2.368 1.00 2.05 H new ATOM 0 HG2 GLU A 6 9.661 -4.649 -1.862 1.00 74.25 H new ATOM 0 HG3 GLU A 6 8.261 -4.572 -0.810 1.00 74.25 H new ATOM 83 N ARG A 7 6.858 -7.286 -5.021 1.00 60.24 N ATOM 84 CA ARG A 7 5.895 -7.548 -6.084 1.00 34.21 C ATOM 85 C ARG A 7 4.773 -6.514 -6.068 1.00 41.30 C ATOM 86 O ARG A 7 4.078 -6.351 -5.065 1.00 2.25 O ATOM 87 CB ARG A 7 5.309 -8.954 -5.935 1.00 52.50 C ATOM 88 CG ARG A 7 4.604 -9.182 -4.608 1.00 22.31 C ATOM 89 CD ARG A 7 4.862 -10.583 -4.074 1.00 44.42 C ATOM 90 NE ARG A 7 5.110 -10.583 -2.635 1.00 2.21 N ATOM 91 CZ ARG A 7 6.284 -10.282 -2.091 1.00 42.22 C ATOM 92 NH1 ARG A 7 7.312 -9.958 -2.863 1.00 44.31 N ATOM 93 NH2 ARG A 7 6.431 -10.304 -0.773 1.00 24.13 N ATOM 0 H ARG A 7 6.830 -7.956 -4.252 1.00 60.24 H new ATOM 0 HA ARG A 7 6.417 -7.478 -7.038 1.00 34.21 H new ATOM 0 HB2 ARG A 7 4.604 -9.133 -6.747 1.00 52.50 H new ATOM 0 HB3 ARG A 7 6.110 -9.686 -6.042 1.00 52.50 H new ATOM 0 HG2 ARG A 7 4.947 -8.445 -3.881 1.00 22.31 H new ATOM 0 HG3 ARG A 7 3.532 -9.031 -4.734 1.00 22.31 H new ATOM 0 HD2 ARG A 7 4.004 -11.218 -4.294 1.00 44.42 H new ATOM 0 HD3 ARG A 7 5.720 -11.015 -4.590 1.00 44.42 H new ATOM 0 HE ARG A 7 4.339 -10.828 -2.013 1.00 2.21 H new ATOM 0 HH11 ARG A 7 7.202 -9.939 -3.877 1.00 44.31 H new ATOM 0 HH12 ARG A 7 8.212 -9.727 -2.443 1.00 44.31 H new ATOM 0 HH21 ARG A 7 5.642 -10.552 -0.176 1.00 24.13 H new ATOM 0 HH22 ARG A 7 7.333 -10.073 -0.357 1.00 24.13 H new ATOM 107 N CYS A 8 4.602 -5.816 -7.186 1.00 65.53 N ATOM 108 CA CYS A 8 3.567 -4.797 -7.302 1.00 32.01 C ATOM 109 C CYS A 8 2.533 -5.189 -8.354 1.00 10.32 C ATOM 110 O CYS A 8 2.583 -6.284 -8.911 1.00 64.23 O ATOM 111 CB CYS A 8 4.189 -3.446 -7.661 1.00 22.31 C ATOM 112 SG CYS A 8 5.017 -3.417 -9.283 1.00 41.24 S ATOM 0 H CYS A 8 5.168 -5.938 -8.025 1.00 65.53 H new ATOM 0 HA CYS A 8 3.065 -4.713 -6.338 1.00 32.01 H new ATOM 0 HB2 CYS A 8 3.409 -2.684 -7.649 1.00 22.31 H new ATOM 0 HB3 CYS A 8 4.911 -3.174 -6.891 1.00 22.31 H new ATOM 117 N GLY A 9 1.595 -4.284 -8.620 1.00 65.10 N ATOM 118 CA GLY A 9 0.563 -4.553 -9.604 1.00 22.11 C ATOM 119 C GLY A 9 0.631 -3.610 -10.788 1.00 41.43 C ATOM 120 O GLY A 9 1.306 -2.582 -10.734 1.00 34.31 O ATOM 0 H GLY A 9 1.532 -3.370 -8.172 1.00 65.10 H new ATOM 0 HA2 GLY A 9 0.660 -5.580 -9.956 1.00 22.11 H new ATOM 0 HA3 GLY A 9 -0.416 -4.468 -9.132 1.00 22.11 H new ATOM 124 N ASN A 10 -0.068 -3.960 -11.863 1.00 13.01 N ATOM 125 CA ASN A 10 -0.083 -3.137 -13.067 1.00 65.51 C ATOM 126 C ASN A 10 -1.246 -3.523 -13.976 1.00 20.24 C ATOM 127 O ASN A 10 -1.239 -4.589 -14.591 1.00 14.20 O ATOM 128 CB ASN A 10 1.239 -3.281 -13.824 1.00 25.52 C ATOM 129 CG ASN A 10 1.405 -2.230 -14.904 1.00 1.33 C ATOM 130 OD1 ASN A 10 0.441 -1.847 -15.566 1.00 54.01 O ATOM 131 ND2 ASN A 10 2.633 -1.757 -15.086 1.00 33.22 N ATOM 0 H ASN A 10 -0.631 -4.808 -11.925 1.00 13.01 H new ATOM 0 HA ASN A 10 -0.211 -2.098 -12.765 1.00 65.51 H new ATOM 0 HB2 ASN A 10 2.068 -3.208 -13.120 1.00 25.52 H new ATOM 0 HB3 ASN A 10 1.290 -4.272 -14.275 1.00 25.52 H new ATOM 0 HD21 ASN A 10 2.806 -1.047 -15.798 1.00 33.22 H new ATOM 0 HD22 ASN A 10 3.403 -2.104 -14.514 1.00 33.22 H new ATOM 138 N ALA A 11 -2.243 -2.648 -14.054 1.00 72.24 N ATOM 139 CA ALA A 11 -3.412 -2.895 -14.889 1.00 72.53 C ATOM 140 C ALA A 11 -3.017 -3.060 -16.353 1.00 24.42 C ATOM 141 O ALA A 11 -3.652 -3.807 -17.098 1.00 31.40 O ATOM 142 CB ALA A 11 -4.418 -1.764 -14.737 1.00 35.52 C ATOM 0 H ALA A 11 -2.265 -1.762 -13.549 1.00 72.24 H new ATOM 0 HA ALA A 11 -3.874 -3.825 -14.557 1.00 72.53 H new ATOM 0 HB1 ALA A 11 -5.286 -1.962 -15.366 1.00 35.52 H new ATOM 0 HB2 ALA A 11 -4.733 -1.695 -13.696 1.00 35.52 H new ATOM 0 HB3 ALA A 11 -3.957 -0.824 -15.040 1.00 35.52 H new ATOM 148 N LEU A 12 -1.964 -2.358 -16.759 1.00 35.50 N ATOM 149 CA LEU A 12 -1.484 -2.427 -18.135 1.00 12.42 C ATOM 150 C LEU A 12 -1.064 -3.848 -18.495 1.00 4.11 C ATOM 151 O LEU A 12 -1.013 -4.212 -19.670 1.00 32.31 O ATOM 152 CB LEU A 12 -0.308 -1.469 -18.333 1.00 51.22 C ATOM 153 CG LEU A 12 -0.119 -0.923 -19.749 1.00 4.21 C ATOM 154 CD1 LEU A 12 -1.328 -0.103 -20.171 1.00 71.43 C ATOM 155 CD2 LEU A 12 1.150 -0.087 -19.833 1.00 1.33 C ATOM 0 H LEU A 12 -1.427 -1.735 -16.156 1.00 35.50 H new ATOM 0 HA LEU A 12 -2.300 -2.132 -18.794 1.00 12.42 H new ATOM 0 HB2 LEU A 12 -0.434 -0.626 -17.654 1.00 51.22 H new ATOM 0 HB3 LEU A 12 0.607 -1.983 -18.038 1.00 51.22 H new ATOM 0 HG LEU A 12 -0.021 -1.766 -20.433 1.00 4.21 H new ATOM 0 HD11 LEU A 12 -1.175 0.277 -21.181 1.00 71.43 H new ATOM 0 HD12 LEU A 12 -2.219 -0.731 -20.150 1.00 71.43 H new ATOM 0 HD13 LEU A 12 -1.458 0.733 -19.484 1.00 71.43 H new ATOM 0 HD21 LEU A 12 1.269 0.293 -20.848 1.00 1.33 H new ATOM 0 HD22 LEU A 12 1.081 0.749 -19.138 1.00 1.33 H new ATOM 0 HD23 LEU A 12 2.010 -0.704 -19.574 1.00 1.33 H new ATOM 167 N TYR A 13 -0.765 -4.647 -17.477 1.00 3.34 N ATOM 168 CA TYR A 13 -0.348 -6.028 -17.686 1.00 34.33 C ATOM 169 C TYR A 13 -1.422 -7.000 -17.205 1.00 12.52 C ATOM 170 O TYR A 13 -1.163 -8.188 -17.020 1.00 50.13 O ATOM 171 CB TYR A 13 0.967 -6.303 -16.955 1.00 42.32 C ATOM 172 CG TYR A 13 2.195 -5.959 -17.769 1.00 15.14 C ATOM 173 CD1 TYR A 13 2.588 -4.638 -17.945 1.00 72.23 C ATOM 174 CD2 TYR A 13 2.962 -6.955 -18.360 1.00 34.53 C ATOM 175 CE1 TYR A 13 3.708 -4.320 -18.688 1.00 51.34 C ATOM 176 CE2 TYR A 13 4.084 -6.646 -19.103 1.00 62.32 C ATOM 177 CZ TYR A 13 4.453 -5.327 -19.265 1.00 71.11 C ATOM 178 OH TYR A 13 5.570 -5.014 -20.005 1.00 22.12 O ATOM 0 H TYR A 13 -0.804 -4.362 -16.498 1.00 3.34 H new ATOM 0 HA TYR A 13 -0.200 -6.177 -18.755 1.00 34.33 H new ATOM 0 HB2 TYR A 13 0.984 -5.731 -16.027 1.00 42.32 H new ATOM 0 HB3 TYR A 13 1.007 -7.357 -16.680 1.00 42.32 H new ATOM 0 HD1 TYR A 13 2.008 -3.847 -17.493 1.00 72.23 H new ATOM 0 HD2 TYR A 13 2.676 -7.989 -18.236 1.00 34.53 H new ATOM 0 HE1 TYR A 13 3.999 -3.288 -18.817 1.00 51.34 H new ATOM 0 HE2 TYR A 13 4.670 -7.433 -19.555 1.00 62.32 H new ATOM 0 HH TYR A 13 5.981 -5.838 -20.341 1.00 22.12 H new ATOM 188 N GLY A 14 -2.631 -6.483 -17.004 1.00 71.32 N ATOM 189 CA GLY A 14 -3.727 -7.317 -16.547 1.00 73.22 C ATOM 190 C GLY A 14 -3.511 -7.839 -15.141 1.00 33.33 C ATOM 191 O GLY A 14 -4.149 -8.807 -14.724 1.00 61.21 O ATOM 0 H GLY A 14 -2.870 -5.502 -17.150 1.00 71.32 H new ATOM 0 HA2 GLY A 14 -4.654 -6.744 -16.580 1.00 73.22 H new ATOM 0 HA3 GLY A 14 -3.848 -8.159 -17.229 1.00 73.22 H new ATOM 195 N THR A 15 -2.608 -7.199 -14.405 1.00 41.53 N ATOM 196 CA THR A 15 -2.307 -7.605 -13.039 1.00 30.44 C ATOM 197 C THR A 15 -2.807 -6.573 -12.035 1.00 1.22 C ATOM 198 O THR A 15 -2.467 -5.393 -12.121 1.00 11.51 O ATOM 199 CB THR A 15 -0.794 -7.813 -12.834 1.00 54.13 C ATOM 200 OG1 THR A 15 -0.132 -6.546 -12.759 1.00 1.32 O ATOM 201 CG2 THR A 15 -0.203 -8.634 -13.970 1.00 45.53 C ATOM 0 H THR A 15 -2.072 -6.396 -14.733 1.00 41.53 H new ATOM 0 HA THR A 15 -2.822 -8.551 -12.871 1.00 30.44 H new ATOM 0 HB THR A 15 -0.646 -8.355 -11.900 1.00 54.13 H new ATOM 0 HG1 THR A 15 -0.521 -5.934 -13.419 1.00 1.32 H new ATOM 0 HG21 THR A 15 0.866 -8.768 -13.804 1.00 45.53 H new ATOM 0 HG22 THR A 15 -0.690 -9.609 -14.006 1.00 45.53 H new ATOM 0 HG23 THR A 15 -0.361 -8.114 -14.915 1.00 45.53 H new ATOM 209 N LYS A 16 -3.616 -7.024 -11.082 1.00 25.01 N ATOM 210 CA LYS A 16 -4.161 -6.140 -10.059 1.00 55.11 C ATOM 211 C LYS A 16 -3.374 -6.262 -8.758 1.00 53.52 C ATOM 212 O LYS A 16 -3.953 -6.320 -7.674 1.00 72.23 O ATOM 213 CB LYS A 16 -5.636 -6.466 -9.808 1.00 5.20 C ATOM 214 CG LYS A 16 -6.411 -6.791 -11.073 1.00 43.21 C ATOM 215 CD LYS A 16 -7.870 -7.089 -10.772 1.00 22.31 C ATOM 216 CE LYS A 16 -8.800 -6.253 -11.638 1.00 21.33 C ATOM 217 NZ LYS A 16 -10.091 -5.970 -10.952 1.00 31.42 N ATOM 0 H LYS A 16 -3.909 -7.997 -10.997 1.00 25.01 H new ATOM 0 HA LYS A 16 -4.077 -5.114 -10.418 1.00 55.11 H new ATOM 0 HB2 LYS A 16 -5.701 -7.313 -9.125 1.00 5.20 H new ATOM 0 HB3 LYS A 16 -6.107 -5.618 -9.311 1.00 5.20 H new ATOM 0 HG2 LYS A 16 -6.346 -5.953 -11.766 1.00 43.21 H new ATOM 0 HG3 LYS A 16 -5.958 -7.650 -11.568 1.00 43.21 H new ATOM 0 HD2 LYS A 16 -8.068 -8.148 -10.940 1.00 22.31 H new ATOM 0 HD3 LYS A 16 -8.074 -6.890 -9.720 1.00 22.31 H new ATOM 0 HE2 LYS A 16 -8.311 -5.313 -11.894 1.00 21.33 H new ATOM 0 HE3 LYS A 16 -8.993 -6.777 -12.574 1.00 21.33 H new ATOM 0 HZ1 LYS A 16 -10.697 -5.398 -11.575 1.00 31.42 H new ATOM 0 HZ2 LYS A 16 -10.570 -6.866 -10.730 1.00 31.42 H new ATOM 0 HZ3 LYS A 16 -9.909 -5.448 -10.071 1.00 31.42 H new ATOM 231 N GLY A 17 -2.050 -6.297 -8.874 1.00 32.41 N ATOM 232 CA GLY A 17 -1.206 -6.410 -7.699 1.00 63.31 C ATOM 233 C GLY A 17 -1.191 -5.140 -6.872 1.00 21.55 C ATOM 234 O GLY A 17 -1.780 -4.125 -7.243 1.00 22.10 O ATOM 0 H GLY A 17 -1.547 -6.249 -9.760 1.00 32.41 H new ATOM 0 HA2 GLY A 17 -1.556 -7.238 -7.082 1.00 63.31 H new ATOM 0 HA3 GLY A 17 -0.189 -6.651 -8.008 1.00 63.31 H new ATOM 238 N PRO A 18 -0.506 -5.188 -5.720 1.00 24.25 N ATOM 239 CA PRO A 18 -0.401 -4.041 -4.812 1.00 71.44 C ATOM 240 C PRO A 18 0.457 -2.922 -5.390 1.00 44.53 C ATOM 241 O PRO A 18 1.404 -3.173 -6.135 1.00 53.13 O ATOM 242 CB PRO A 18 0.261 -4.634 -3.566 1.00 62.12 C ATOM 243 CG PRO A 18 1.020 -5.815 -4.066 1.00 1.23 C ATOM 244 CD PRO A 18 0.221 -6.365 -5.214 1.00 74.40 C ATOM 0 HA PRO A 18 -1.371 -3.584 -4.618 1.00 71.44 H new ATOM 0 HB2 PRO A 18 0.923 -3.912 -3.088 1.00 62.12 H new ATOM 0 HB3 PRO A 18 -0.482 -4.926 -2.824 1.00 62.12 H new ATOM 0 HG2 PRO A 18 2.020 -5.528 -4.389 1.00 1.23 H new ATOM 0 HG3 PRO A 18 1.141 -6.562 -3.281 1.00 1.23 H new ATOM 0 HD2 PRO A 18 0.864 -6.799 -5.979 1.00 74.40 H new ATOM 0 HD3 PRO A 18 -0.462 -7.150 -4.889 1.00 74.40 H new ATOM 252 N GLY A 19 0.121 -1.683 -5.041 1.00 72.42 N ATOM 253 CA GLY A 19 0.872 -0.544 -5.534 1.00 55.44 C ATOM 254 C GLY A 19 2.116 -0.270 -4.713 1.00 51.32 C ATOM 255 O GLY A 19 2.099 -0.389 -3.488 1.00 12.23 O ATOM 0 H GLY A 19 -0.658 -1.449 -4.426 1.00 72.42 H new ATOM 0 HA2 GLY A 19 1.157 -0.722 -6.571 1.00 55.44 H new ATOM 0 HA3 GLY A 19 0.233 0.339 -5.526 1.00 55.44 H new ATOM 259 N CYS A 20 3.200 0.097 -5.389 1.00 32.12 N ATOM 260 CA CYS A 20 4.460 0.386 -4.715 1.00 52.41 C ATOM 261 C CYS A 20 4.454 1.797 -4.133 1.00 51.24 C ATOM 262 O CYS A 20 3.894 2.722 -4.723 1.00 73.42 O ATOM 263 CB CYS A 20 5.630 0.229 -5.688 1.00 23.13 C ATOM 264 SG CYS A 20 7.175 -0.340 -4.907 1.00 34.03 S ATOM 0 H CYS A 20 3.231 0.201 -6.403 1.00 32.12 H new ATOM 0 HA CYS A 20 4.578 -0.325 -3.897 1.00 52.41 H new ATOM 0 HB2 CYS A 20 5.348 -0.478 -6.468 1.00 23.13 H new ATOM 0 HB3 CYS A 20 5.813 1.186 -6.177 1.00 23.13 H new ATOM 269 N CYS A 21 5.081 1.955 -2.973 1.00 3.13 N ATOM 270 CA CYS A 21 5.149 3.252 -2.310 1.00 23.22 C ATOM 271 C CYS A 21 6.072 4.202 -3.068 1.00 14.44 C ATOM 272 O CYS A 21 5.931 5.421 -2.979 1.00 42.45 O ATOM 273 CB CYS A 21 5.640 3.087 -0.870 1.00 62.12 C ATOM 274 SG CYS A 21 4.741 1.821 0.082 1.00 74.33 S ATOM 0 H CYS A 21 5.550 1.200 -2.472 1.00 3.13 H new ATOM 0 HA CYS A 21 4.146 3.679 -2.298 1.00 23.22 H new ATOM 0 HB2 CYS A 21 6.699 2.830 -0.886 1.00 62.12 H new ATOM 0 HB3 CYS A 21 5.552 4.044 -0.356 1.00 62.12 H new ATOM 279 N ASN A 22 7.015 3.635 -3.812 1.00 72.33 N ATOM 280 CA ASN A 22 7.961 4.431 -4.586 1.00 13.25 C ATOM 281 C ASN A 22 8.715 3.560 -5.586 1.00 13.40 C ATOM 282 O ASN A 22 9.166 2.465 -5.255 1.00 32.20 O ATOM 283 CB ASN A 22 8.952 5.131 -3.653 1.00 55.44 C ATOM 284 CG ASN A 22 9.869 6.084 -4.395 1.00 62.23 C ATOM 285 OD1 ASN A 22 9.482 6.680 -5.401 1.00 22.53 O ATOM 286 ND2 ASN A 22 11.093 6.231 -3.901 1.00 40.13 N ATOM 0 H ASN A 22 7.145 2.627 -3.896 1.00 72.33 H new ATOM 0 HA ASN A 22 7.398 5.183 -5.139 1.00 13.25 H new ATOM 0 HB2 ASN A 22 8.402 5.681 -2.889 1.00 55.44 H new ATOM 0 HB3 ASN A 22 9.552 4.382 -3.136 1.00 55.44 H new ATOM 0 HD21 ASN A 22 11.755 6.858 -4.358 1.00 40.13 H new ATOM 0 HD22 ASN A 22 11.371 5.717 -3.065 1.00 40.13 H new ATOM 293 N GLY A 23 8.848 4.057 -6.812 1.00 71.03 N ATOM 294 CA GLY A 23 9.548 3.312 -7.842 1.00 42.02 C ATOM 295 C GLY A 23 8.616 2.800 -8.922 1.00 42.15 C ATOM 296 O GLY A 23 7.424 2.608 -8.685 1.00 15.13 O ATOM 0 H GLY A 23 8.484 4.962 -7.110 1.00 71.03 H new ATOM 0 HA2 GLY A 23 10.308 3.949 -8.294 1.00 42.02 H new ATOM 0 HA3 GLY A 23 10.069 2.470 -7.386 1.00 42.02 H new ATOM 300 N LYS A 24 9.160 2.579 -10.115 1.00 13.53 N ATOM 301 CA LYS A 24 8.370 2.087 -11.237 1.00 13.20 C ATOM 302 C LYS A 24 8.211 0.572 -11.167 1.00 62.35 C ATOM 303 O LYS A 24 9.022 -0.120 -10.550 1.00 51.14 O ATOM 304 CB LYS A 24 9.027 2.482 -12.562 1.00 35.43 C ATOM 305 CG LYS A 24 8.036 2.679 -13.696 1.00 45.15 C ATOM 306 CD LYS A 24 8.575 3.636 -14.746 1.00 42.53 C ATOM 307 CE LYS A 24 9.783 3.054 -15.465 1.00 12.05 C ATOM 308 NZ LYS A 24 9.491 1.712 -16.041 1.00 42.54 N ATOM 0 H LYS A 24 10.145 2.733 -10.329 1.00 13.53 H new ATOM 0 HA LYS A 24 7.381 2.541 -11.180 1.00 13.20 H new ATOM 0 HB2 LYS A 24 9.590 3.404 -12.418 1.00 35.43 H new ATOM 0 HB3 LYS A 24 9.744 1.712 -12.847 1.00 35.43 H new ATOM 0 HG2 LYS A 24 7.814 1.717 -14.158 1.00 45.15 H new ATOM 0 HG3 LYS A 24 7.098 3.065 -13.298 1.00 45.15 H new ATOM 0 HD2 LYS A 24 7.792 3.860 -15.471 1.00 42.53 H new ATOM 0 HD3 LYS A 24 8.851 4.578 -14.273 1.00 42.53 H new ATOM 0 HE2 LYS A 24 10.093 3.731 -16.261 1.00 12.05 H new ATOM 0 HE3 LYS A 24 10.618 2.977 -14.769 1.00 12.05 H new ATOM 0 HZ1 LYS A 24 10.222 1.467 -16.739 1.00 42.54 H new ATOM 0 HZ2 LYS A 24 9.486 1.002 -15.281 1.00 42.54 H new ATOM 0 HZ3 LYS A 24 8.561 1.729 -16.505 1.00 42.54 H new ATOM 322 N CYS A 25 7.163 0.061 -11.805 1.00 41.10 N ATOM 323 CA CYS A 25 6.898 -1.373 -11.817 1.00 5.52 C ATOM 324 C CYS A 25 7.522 -2.031 -13.044 1.00 42.31 C ATOM 325 O CYS A 25 7.321 -1.580 -14.172 1.00 72.13 O ATOM 326 CB CYS A 25 5.391 -1.634 -11.795 1.00 23.44 C ATOM 327 SG CYS A 25 4.662 -1.642 -10.125 1.00 44.41 S ATOM 0 H CYS A 25 6.483 0.619 -12.321 1.00 41.10 H new ATOM 0 HA CYS A 25 7.348 -1.808 -10.925 1.00 5.52 H new ATOM 0 HB2 CYS A 25 4.892 -0.872 -12.394 1.00 23.44 H new ATOM 0 HB3 CYS A 25 5.192 -2.594 -12.271 1.00 23.44 H new ATOM 332 N ILE A 26 8.279 -3.099 -12.815 1.00 41.55 N ATOM 333 CA ILE A 26 8.931 -3.819 -13.902 1.00 73.30 C ATOM 334 C ILE A 26 8.207 -5.127 -14.206 1.00 3.21 C ATOM 335 O ILE A 26 8.568 -6.184 -13.687 1.00 13.31 O ATOM 336 CB ILE A 26 10.403 -4.125 -13.571 1.00 64.31 C ATOM 337 CG1 ILE A 26 11.170 -2.828 -13.306 1.00 54.45 C ATOM 338 CG2 ILE A 26 11.050 -4.907 -14.705 1.00 52.43 C ATOM 339 CD1 ILE A 26 12.619 -3.047 -12.935 1.00 65.01 C ATOM 0 H ILE A 26 8.456 -3.484 -11.887 1.00 41.55 H new ATOM 0 HA ILE A 26 8.891 -3.172 -14.778 1.00 73.30 H new ATOM 0 HB ILE A 26 10.437 -4.736 -12.669 1.00 64.31 H new ATOM 0 HG12 ILE A 26 11.122 -2.199 -14.195 1.00 54.45 H new ATOM 0 HG13 ILE A 26 10.676 -2.282 -12.502 1.00 54.45 H new ATOM 0 HG21 ILE A 26 12.090 -5.116 -14.456 1.00 52.43 H new ATOM 0 HG22 ILE A 26 10.516 -5.846 -14.850 1.00 52.43 H new ATOM 0 HG23 ILE A 26 11.007 -4.320 -15.622 1.00 52.43 H new ATOM 0 HD11 ILE A 26 13.100 -2.084 -12.762 1.00 65.01 H new ATOM 0 HD12 ILE A 26 12.675 -3.649 -12.028 1.00 65.01 H new ATOM 0 HD13 ILE A 26 13.128 -3.566 -13.747 1.00 65.01 H new ATOM 351 N CYS A 27 7.186 -5.048 -15.052 1.00 35.52 N ATOM 352 CA CYS A 27 6.411 -6.225 -15.427 1.00 61.23 C ATOM 353 C CYS A 27 7.099 -6.993 -16.553 1.00 10.33 C ATOM 354 O CYS A 27 7.498 -6.410 -17.561 1.00 61.43 O ATOM 355 CB CYS A 27 5.002 -5.817 -15.861 1.00 33.03 C ATOM 356 SG CYS A 27 3.956 -5.199 -14.503 1.00 42.41 S ATOM 0 H CYS A 27 6.876 -4.181 -15.491 1.00 35.52 H new ATOM 0 HA CYS A 27 6.341 -6.876 -14.556 1.00 61.23 H new ATOM 0 HB2 CYS A 27 5.078 -5.045 -16.627 1.00 33.03 H new ATOM 0 HB3 CYS A 27 4.512 -6.675 -16.321 1.00 33.03 H new ATOM 361 N ARG A 28 7.233 -8.302 -16.372 1.00 65.40 N ATOM 362 CA ARG A 28 7.874 -9.150 -17.371 1.00 55.30 C ATOM 363 C ARG A 28 7.017 -10.375 -17.674 1.00 33.52 C ATOM 364 O ARG A 28 6.217 -10.808 -16.844 1.00 33.44 O ATOM 365 CB ARG A 28 9.257 -9.588 -16.888 1.00 22.21 C ATOM 366 CG ARG A 28 10.008 -10.448 -17.891 1.00 44.02 C ATOM 367 CD ARG A 28 11.506 -10.434 -17.626 1.00 52.43 C ATOM 368 NE ARG A 28 12.012 -11.757 -17.271 1.00 55.13 N ATOM 369 CZ ARG A 28 11.910 -12.280 -16.055 1.00 31.43 C ATOM 370 NH1 ARG A 28 11.324 -11.596 -15.082 1.00 33.41 N ATOM 371 NH2 ARG A 28 12.395 -13.491 -15.809 1.00 53.04 N ATOM 0 H ARG A 28 6.907 -8.799 -15.543 1.00 65.40 H new ATOM 0 HA ARG A 28 7.984 -8.570 -18.287 1.00 55.30 H new ATOM 0 HB2 ARG A 28 9.852 -8.702 -16.664 1.00 22.21 H new ATOM 0 HB3 ARG A 28 9.148 -10.143 -15.956 1.00 22.21 H new ATOM 0 HG2 ARG A 28 9.638 -11.472 -17.842 1.00 44.02 H new ATOM 0 HG3 ARG A 28 9.813 -10.086 -18.900 1.00 44.02 H new ATOM 0 HD2 ARG A 28 12.027 -10.072 -18.512 1.00 52.43 H new ATOM 0 HD3 ARG A 28 11.725 -9.734 -16.820 1.00 52.43 H new ATOM 0 HE ARG A 28 12.469 -12.309 -17.997 1.00 55.13 H new ATOM 0 HH11 ARG A 28 10.950 -10.665 -15.267 1.00 33.41 H new ATOM 0 HH12 ARG A 28 11.247 -12.001 -14.149 1.00 33.41 H new ATOM 0 HH21 ARG A 28 12.847 -14.021 -16.555 1.00 53.04 H new ATOM 0 HH22 ARG A 28 12.316 -13.892 -14.874 1.00 53.04 H new ATOM 385 N THR A 29 7.189 -10.931 -18.869 1.00 60.13 N ATOM 386 CA THR A 29 6.431 -12.105 -19.283 1.00 22.32 C ATOM 387 C THR A 29 7.257 -12.996 -20.204 1.00 54.02 C ATOM 388 O THR A 29 7.619 -12.595 -21.310 1.00 64.33 O ATOM 389 CB THR A 29 5.129 -11.708 -20.003 1.00 34.32 C ATOM 390 OG1 THR A 29 4.652 -10.456 -19.499 1.00 4.54 O ATOM 391 CG2 THR A 29 4.060 -12.775 -19.816 1.00 23.11 C ATOM 0 H THR A 29 7.847 -10.587 -19.568 1.00 60.13 H new ATOM 0 HA THR A 29 6.182 -12.656 -18.376 1.00 22.32 H new ATOM 0 HB THR A 29 5.344 -11.613 -21.067 1.00 34.32 H new ATOM 0 HG1 THR A 29 3.825 -10.210 -19.963 1.00 4.54 H new ATOM 0 HG21 THR A 29 3.150 -12.472 -20.333 1.00 23.11 H new ATOM 0 HG22 THR A 29 4.414 -13.720 -20.227 1.00 23.11 H new ATOM 0 HG23 THR A 29 3.850 -12.897 -18.753 1.00 23.11 H new ATOM 399 N VAL A 30 7.550 -14.207 -19.742 1.00 22.21 N ATOM 400 CA VAL A 30 8.332 -15.156 -20.526 1.00 32.01 C ATOM 401 C VAL A 30 8.238 -16.561 -19.941 1.00 52.15 C ATOM 402 O VAL A 30 8.324 -16.763 -18.730 1.00 64.31 O ATOM 403 CB VAL A 30 9.813 -14.740 -20.597 1.00 50.41 C ATOM 404 CG1 VAL A 30 10.497 -14.968 -19.258 1.00 10.22 C ATOM 405 CG2 VAL A 30 10.527 -15.498 -21.706 1.00 34.43 C ATOM 0 H VAL A 30 7.258 -14.554 -18.829 1.00 22.21 H new ATOM 0 HA VAL A 30 7.914 -15.155 -21.532 1.00 32.01 H new ATOM 0 HB VAL A 30 9.862 -13.675 -20.826 1.00 50.41 H new ATOM 0 HG11 VAL A 30 11.543 -14.668 -19.328 1.00 10.22 H new ATOM 0 HG12 VAL A 30 10.000 -14.375 -18.490 1.00 10.22 H new ATOM 0 HG13 VAL A 30 10.439 -16.024 -18.995 1.00 10.22 H new ATOM 0 HG21 VAL A 30 11.572 -15.191 -21.742 1.00 34.43 H new ATOM 0 HG22 VAL A 30 10.469 -16.569 -21.510 1.00 34.43 H new ATOM 0 HG23 VAL A 30 10.052 -15.278 -22.662 1.00 34.43 H new ATOM 415 N PRO A 31 8.057 -17.557 -20.821 1.00 54.14 N ATOM 416 CA PRO A 31 7.948 -18.961 -20.416 1.00 32.41 C ATOM 417 C PRO A 31 9.050 -19.371 -19.445 1.00 34.44 C ATOM 418 O PRO A 31 8.893 -20.323 -18.679 1.00 70.05 O ATOM 419 CB PRO A 31 8.088 -19.724 -21.736 1.00 12.40 C ATOM 420 CG PRO A 31 7.625 -18.765 -22.778 1.00 11.31 C ATOM 421 CD PRO A 31 7.944 -17.389 -22.280 1.00 5.30 C ATOM 0 HA PRO A 31 7.015 -19.161 -19.889 1.00 32.41 H new ATOM 0 HB2 PRO A 31 9.120 -20.029 -21.909 1.00 12.40 H new ATOM 0 HB3 PRO A 31 7.483 -20.631 -21.735 1.00 12.40 H new ATOM 0 HG2 PRO A 31 8.124 -18.957 -23.728 1.00 11.31 H new ATOM 0 HG3 PRO A 31 6.555 -18.873 -22.953 1.00 11.31 H new ATOM 0 HD2 PRO A 31 8.872 -17.013 -22.712 1.00 5.30 H new ATOM 0 HD3 PRO A 31 7.160 -16.678 -22.541 1.00 5.30 H new ATOM 429 N ARG A 32 10.163 -18.647 -19.481 1.00 23.25 N ATOM 430 CA ARG A 32 11.291 -18.937 -18.604 1.00 5.44 C ATOM 431 C ARG A 32 10.992 -18.503 -17.172 1.00 3.44 C ATOM 432 O ARG A 32 11.662 -17.626 -16.624 1.00 73.30 O ATOM 433 CB ARG A 32 12.552 -18.232 -19.109 1.00 14.52 C ATOM 434 CG ARG A 32 13.843 -18.886 -18.646 1.00 71.43 C ATOM 435 CD ARG A 32 15.053 -18.291 -19.349 1.00 55.32 C ATOM 436 NE ARG A 32 15.481 -17.037 -18.734 1.00 31.41 N ATOM 437 CZ ARG A 32 16.488 -16.301 -19.190 1.00 24.41 C ATOM 438 NH1 ARG A 32 17.167 -16.691 -20.260 1.00 62.20 N ATOM 439 NH2 ARG A 32 16.818 -15.173 -18.575 1.00 43.44 N ATOM 0 H ARG A 32 10.308 -17.855 -20.108 1.00 23.25 H new ATOM 0 HA ARG A 32 11.457 -20.014 -18.612 1.00 5.44 H new ATOM 0 HB2 ARG A 32 12.535 -18.212 -20.199 1.00 14.52 H new ATOM 0 HB3 ARG A 32 12.538 -17.196 -18.771 1.00 14.52 H new ATOM 0 HG2 ARG A 32 13.949 -18.761 -17.568 1.00 71.43 H new ATOM 0 HG3 ARG A 32 13.799 -19.958 -18.840 1.00 71.43 H new ATOM 0 HD2 ARG A 32 15.875 -19.006 -19.324 1.00 55.32 H new ATOM 0 HD3 ARG A 32 14.814 -18.117 -20.398 1.00 55.32 H new ATOM 0 HE ARG A 32 14.979 -16.709 -17.909 1.00 31.41 H new ATOM 0 HH11 ARG A 32 16.916 -17.558 -20.735 1.00 62.20 H new ATOM 0 HH12 ARG A 32 17.940 -16.124 -20.608 1.00 62.20 H new ATOM 0 HH21 ARG A 32 16.298 -14.870 -17.751 1.00 43.44 H new ATOM 0 HH22 ARG A 32 17.592 -14.608 -18.926 1.00 43.44 H new ATOM 453 N LYS A 33 9.982 -19.121 -16.570 1.00 72.33 N ATOM 454 CA LYS A 33 9.593 -18.801 -15.202 1.00 41.20 C ATOM 455 C LYS A 33 9.289 -17.313 -15.057 1.00 72.22 C ATOM 456 O LYS A 33 9.832 -16.641 -14.182 1.00 0.03 O ATOM 457 CB LYS A 33 10.703 -19.203 -14.227 1.00 55.44 C ATOM 458 CG LYS A 33 10.198 -19.525 -12.831 1.00 44.04 C ATOM 459 CD LYS A 33 11.346 -19.793 -11.872 1.00 70.22 C ATOM 460 CE LYS A 33 11.746 -18.536 -11.116 1.00 13.41 C ATOM 461 NZ LYS A 33 12.796 -18.812 -10.096 1.00 54.44 N ATOM 0 H LYS A 33 9.417 -19.848 -17.009 1.00 72.33 H new ATOM 0 HA LYS A 33 8.689 -19.363 -14.966 1.00 41.20 H new ATOM 0 HB2 LYS A 33 11.227 -20.072 -14.624 1.00 55.44 H new ATOM 0 HB3 LYS A 33 11.430 -18.394 -14.164 1.00 55.44 H new ATOM 0 HG2 LYS A 33 9.598 -18.694 -12.459 1.00 44.04 H new ATOM 0 HG3 LYS A 33 9.545 -20.397 -12.871 1.00 44.04 H new ATOM 0 HD2 LYS A 33 11.056 -20.568 -11.163 1.00 70.22 H new ATOM 0 HD3 LYS A 33 12.204 -20.173 -12.427 1.00 70.22 H new ATOM 0 HE2 LYS A 33 12.112 -17.789 -11.821 1.00 13.41 H new ATOM 0 HE3 LYS A 33 10.869 -18.111 -10.628 1.00 13.41 H new ATOM 0 HZ1 LYS A 33 13.041 -17.930 -9.603 1.00 54.44 H new ATOM 0 HZ2 LYS A 33 12.438 -19.505 -9.408 1.00 54.44 H new ATOM 0 HZ3 LYS A 33 13.643 -19.194 -10.564 1.00 54.44 H new ATOM 475 N GLY A 34 8.415 -16.805 -15.921 1.00 62.34 N ATOM 476 CA GLY A 34 8.053 -15.401 -15.871 1.00 50.13 C ATOM 477 C GLY A 34 6.579 -15.173 -16.139 1.00 14.52 C ATOM 478 O GLY A 34 6.210 -14.543 -17.131 1.00 22.14 O ATOM 0 H GLY A 34 7.951 -17.341 -16.655 1.00 62.34 H new ATOM 0 HA2 GLY A 34 8.308 -14.998 -14.891 1.00 50.13 H new ATOM 0 HA3 GLY A 34 8.642 -14.851 -16.605 1.00 50.13 H new ATOM 482 N VAL A 35 5.731 -15.687 -15.253 1.00 3.42 N ATOM 483 CA VAL A 35 4.288 -15.536 -15.398 1.00 44.02 C ATOM 484 C VAL A 35 3.829 -14.162 -14.923 1.00 35.43 C ATOM 485 O VAL A 35 3.242 -14.030 -13.849 1.00 62.34 O ATOM 486 CB VAL A 35 3.529 -16.620 -14.611 1.00 72.43 C ATOM 487 CG1 VAL A 35 2.026 -16.432 -14.757 1.00 24.40 C ATOM 488 CG2 VAL A 35 3.948 -18.007 -15.075 1.00 64.12 C ATOM 0 H VAL A 35 6.019 -16.212 -14.427 1.00 3.42 H new ATOM 0 HA VAL A 35 4.063 -15.644 -16.459 1.00 44.02 H new ATOM 0 HB VAL A 35 3.783 -16.523 -13.555 1.00 72.43 H new ATOM 0 HG11 VAL A 35 1.506 -17.207 -14.194 1.00 24.40 H new ATOM 0 HG12 VAL A 35 1.743 -15.452 -14.372 1.00 24.40 H new ATOM 0 HG13 VAL A 35 1.751 -16.502 -15.809 1.00 24.40 H new ATOM 0 HG21 VAL A 35 3.402 -18.761 -14.508 1.00 64.12 H new ATOM 0 HG22 VAL A 35 3.725 -18.119 -16.136 1.00 64.12 H new ATOM 0 HG23 VAL A 35 5.018 -18.137 -14.914 1.00 64.12 H new ATOM 498 N ASN A 36 4.099 -13.142 -15.730 1.00 54.21 N ATOM 499 CA ASN A 36 3.712 -11.777 -15.392 1.00 4.32 C ATOM 500 C ASN A 36 4.371 -11.332 -14.090 1.00 3.24 C ATOM 501 O ASN A 36 3.691 -11.015 -13.114 1.00 75.50 O ATOM 502 CB ASN A 36 2.191 -11.671 -15.269 1.00 0.41 C ATOM 503 CG ASN A 36 1.479 -12.062 -16.549 1.00 51.13 C ATOM 504 OD1 ASN A 36 1.413 -13.240 -16.901 1.00 11.11 O ATOM 505 ND2 ASN A 36 0.942 -11.072 -17.254 1.00 32.44 N ATOM 0 H ASN A 36 4.584 -13.234 -16.622 1.00 54.21 H new ATOM 0 HA ASN A 36 4.051 -11.121 -16.193 1.00 4.32 H new ATOM 0 HB2 ASN A 36 1.849 -12.312 -14.456 1.00 0.41 H new ATOM 0 HB3 ASN A 36 1.921 -10.649 -15.004 1.00 0.41 H new ATOM 0 HD21 ASN A 36 0.451 -11.274 -18.125 1.00 32.44 H new ATOM 0 HD22 ASN A 36 1.021 -10.110 -16.924 1.00 32.44 H new ATOM 512 N SER A 37 5.700 -11.310 -14.083 1.00 2.34 N ATOM 513 CA SER A 37 6.452 -10.907 -12.900 1.00 12.32 C ATOM 514 C SER A 37 6.674 -9.397 -12.885 1.00 72.34 C ATOM 515 O SER A 37 7.435 -8.862 -13.692 1.00 74.13 O ATOM 516 CB SER A 37 7.798 -11.632 -12.853 1.00 60.13 C ATOM 517 OG SER A 37 7.709 -12.912 -13.455 1.00 52.23 O ATOM 0 H SER A 37 6.278 -11.566 -14.883 1.00 2.34 H new ATOM 0 HA SER A 37 5.870 -11.180 -12.020 1.00 12.32 H new ATOM 0 HB2 SER A 37 8.553 -11.037 -13.366 1.00 60.13 H new ATOM 0 HB3 SER A 37 8.123 -11.735 -11.818 1.00 60.13 H new ATOM 0 HG SER A 37 8.583 -13.354 -13.414 1.00 52.23 H new ATOM 523 N CYS A 38 6.004 -8.716 -11.962 1.00 52.01 N ATOM 524 CA CYS A 38 6.126 -7.268 -11.841 1.00 34.33 C ATOM 525 C CYS A 38 6.906 -6.892 -10.585 1.00 4.51 C ATOM 526 O CYS A 38 6.341 -6.793 -9.496 1.00 34.51 O ATOM 527 CB CYS A 38 4.740 -6.620 -11.807 1.00 3.10 C ATOM 528 SG CYS A 38 3.791 -6.815 -13.349 1.00 55.53 S ATOM 0 H CYS A 38 5.371 -9.144 -11.286 1.00 52.01 H new ATOM 0 HA CYS A 38 6.671 -6.900 -12.710 1.00 34.33 H new ATOM 0 HB2 CYS A 38 4.169 -7.051 -10.985 1.00 3.10 H new ATOM 0 HB3 CYS A 38 4.853 -5.557 -11.594 1.00 3.10 H new ATOM 533 N ARG A 39 8.209 -6.681 -10.745 1.00 72.44 N ATOM 534 CA ARG A 39 9.068 -6.316 -9.625 1.00 74.42 C ATOM 535 C ARG A 39 9.207 -4.801 -9.518 1.00 41.45 C ATOM 536 O ARG A 39 9.377 -4.110 -10.524 1.00 0.35 O ATOM 537 CB ARG A 39 10.448 -6.956 -9.784 1.00 30.45 C ATOM 538 CG ARG A 39 11.119 -7.292 -8.462 1.00 0.34 C ATOM 539 CD ARG A 39 10.372 -8.389 -7.720 1.00 71.32 C ATOM 540 NE ARG A 39 10.281 -9.617 -8.506 1.00 42.23 N ATOM 541 CZ ARG A 39 9.971 -10.800 -7.988 1.00 53.03 C ATOM 542 NH1 ARG A 39 9.722 -10.915 -6.691 1.00 1.30 N ATOM 543 NH2 ARG A 39 9.908 -11.871 -8.769 1.00 30.45 N ATOM 0 H ARG A 39 8.693 -6.757 -11.640 1.00 72.44 H new ATOM 0 HA ARG A 39 8.607 -6.686 -8.710 1.00 74.42 H new ATOM 0 HB2 ARG A 39 10.351 -7.867 -10.374 1.00 30.45 H new ATOM 0 HB3 ARG A 39 11.091 -6.279 -10.346 1.00 30.45 H new ATOM 0 HG2 ARG A 39 12.146 -7.609 -8.644 1.00 0.34 H new ATOM 0 HG3 ARG A 39 11.167 -6.398 -7.840 1.00 0.34 H new ATOM 0 HD2 ARG A 39 10.878 -8.598 -6.777 1.00 71.32 H new ATOM 0 HD3 ARG A 39 9.369 -8.041 -7.473 1.00 71.32 H new ATOM 0 HE ARG A 39 10.466 -9.563 -9.508 1.00 42.23 H new ATOM 0 HH11 ARG A 39 9.768 -10.094 -6.088 1.00 1.30 H new ATOM 0 HH12 ARG A 39 9.484 -11.825 -6.296 1.00 1.30 H new ATOM 0 HH21 ARG A 39 10.098 -11.786 -9.768 1.00 30.45 H new ATOM 0 HH22 ARG A 39 9.670 -12.779 -8.371 1.00 30.45 H new ATOM 557 N CYS A 40 9.134 -4.290 -8.294 1.00 54.41 N ATOM 558 CA CYS A 40 9.250 -2.856 -8.055 1.00 25.32 C ATOM 559 C CYS A 40 10.712 -2.417 -8.084 1.00 33.33 C ATOM 560 O CYS A 40 11.562 -3.010 -7.420 1.00 34.21 O ATOM 561 CB CYS A 40 8.623 -2.490 -6.708 1.00 41.03 C ATOM 562 SG CYS A 40 8.291 -0.711 -6.502 1.00 40.32 S ATOM 0 H CYS A 40 8.995 -4.848 -7.451 1.00 54.41 H new ATOM 0 HA CYS A 40 8.716 -2.336 -8.850 1.00 25.32 H new ATOM 0 HB2 CYS A 40 7.688 -3.039 -6.593 1.00 41.03 H new ATOM 0 HB3 CYS A 40 9.287 -2.820 -5.909 1.00 41.03 H new ATOM 567 N MET A 41 10.995 -1.375 -8.857 1.00 43.34 N ATOM 568 CA MET A 41 12.353 -0.855 -8.972 1.00 22.32 C ATOM 569 C MET A 41 12.341 0.606 -9.409 1.00 62.03 C ATOM 570 O MET A 41 11.398 1.064 -10.055 1.00 34.22 O ATOM 571 CB MET A 41 13.160 -1.691 -9.967 1.00 73.33 C ATOM 572 CG MET A 41 14.536 -2.084 -9.456 1.00 44.11 C ATOM 573 SD MET A 41 14.885 -3.839 -9.677 1.00 71.04 S ATOM 574 CE MET A 41 15.046 -4.370 -7.974 1.00 53.33 C ATOM 0 H MET A 41 10.303 -0.873 -9.413 1.00 43.34 H new ATOM 0 HA MET A 41 12.823 -0.918 -7.991 1.00 22.32 H new ATOM 0 HB2 MET A 41 12.600 -2.594 -10.208 1.00 73.33 H new ATOM 0 HB3 MET A 41 13.273 -1.129 -10.894 1.00 73.33 H new ATOM 0 HG2 MET A 41 15.293 -1.499 -9.977 1.00 44.11 H new ATOM 0 HG3 MET A 41 14.611 -1.833 -8.398 1.00 44.11 H new ATOM 0 HE1 MET A 41 15.263 -5.438 -7.945 1.00 53.33 H new ATOM 0 HE2 MET A 41 15.858 -3.821 -7.497 1.00 53.33 H new ATOM 0 HE3 MET A 41 14.115 -4.175 -7.442 1.00 53.33 H new