USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 327 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 13 CYS SG : rot -137:sc= -9.07! USER MOD Set 1.2: A 16 CYS SG : rot 115:sc= -7.55! USER MOD Set 1.3: A 20 CYS SG : rot -110:sc= -8.86! USER MOD Set 1.4: A 43 CYS SG : rot -163:sc= -7.92! USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 8 CYS SG : rot -159:sc= -7.13! USER MOD Set 3.2: A 41 CYS SG : rot -90:sc= -7.58! USER MOD Single : A 1 ILE N :NH3+ -119:sc= -0.962 (180deg=-1.5) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.141 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0685 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -1.87 X(o=-1.9,f=-1.5) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 34 ASN : amide:sc= -0.358 K(o=-0.36,f=-4.8!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= -0.31 USER MOD Single : A 38 HIS : no HD1:sc= -2.79 X(o=-2.8,f=-3.1!) USER MOD Single : A 39 TYR OH : rot 97:sc= 0.646 USER MOD Single : A 44 HIS : no HD1:sc= -2.08! C(o=-2.1!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.083 5.367 -11.858 1.00 0.00 N ATOM 2 CA ILE A 1 4.498 5.397 -10.424 1.00 0.00 C ATOM 3 C ILE A 1 4.364 6.817 -9.867 1.00 0.00 C ATOM 4 O ILE A 1 3.843 7.701 -10.517 1.00 0.00 O ATOM 5 CB ILE A 1 5.965 4.952 -10.409 1.00 0.00 C ATOM 6 CG1 ILE A 1 6.785 5.844 -11.346 1.00 0.00 C ATOM 7 CG2 ILE A 1 6.066 3.497 -10.872 1.00 0.00 C ATOM 8 CD1 ILE A 1 8.198 6.012 -10.784 1.00 0.00 C ATOM 0 H1 ILE A 1 3.273 4.725 -11.972 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.812 6.324 -12.161 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.875 5.031 -12.442 1.00 0.00 H new ATOM 0 HA ILE A 1 3.876 4.748 -9.807 1.00 0.00 H new ATOM 0 HB ILE A 1 6.355 5.038 -9.395 1.00 0.00 H new ATOM 0 HG12 ILE A 1 6.828 5.401 -12.341 1.00 0.00 H new ATOM 0 HG13 ILE A 1 6.306 6.817 -11.451 1.00 0.00 H new ATOM 0 HG21 ILE A 1 7.110 3.183 -10.860 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.488 2.861 -10.201 1.00 0.00 H new ATOM 0 HG23 ILE A 1 5.672 3.409 -11.884 1.00 0.00 H new ATOM 0 HD11 ILE A 1 8.782 6.647 -11.451 1.00 0.00 H new ATOM 0 HD12 ILE A 1 8.145 6.473 -9.798 1.00 0.00 H new ATOM 0 HD13 ILE A 1 8.676 5.036 -10.702 1.00 0.00 H new ATOM 22 N GLY A 2 4.832 7.039 -8.668 1.00 0.00 N ATOM 23 CA GLY A 2 4.732 8.400 -8.067 1.00 0.00 C ATOM 24 C GLY A 2 3.818 8.353 -6.841 1.00 0.00 C ATOM 25 O GLY A 2 3.030 7.441 -6.679 1.00 0.00 O ATOM 0 H GLY A 2 5.279 6.337 -8.079 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.722 8.756 -7.782 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.338 9.104 -8.800 1.00 0.00 H new ATOM 29 N SER A 3 3.915 9.330 -5.975 1.00 0.00 N ATOM 30 CA SER A 3 3.051 9.346 -4.753 1.00 0.00 C ATOM 31 C SER A 3 3.156 8.012 -4.006 1.00 0.00 C ATOM 32 O SER A 3 2.330 7.135 -4.169 1.00 0.00 O ATOM 33 CB SER A 3 1.629 9.561 -5.269 1.00 0.00 C ATOM 34 OG SER A 3 1.362 10.956 -5.340 1.00 0.00 O ATOM 0 H SER A 3 4.556 10.119 -6.061 1.00 0.00 H new ATOM 0 HA SER A 3 3.351 10.125 -4.052 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.514 9.106 -6.253 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.912 9.075 -4.607 1.00 0.00 H new ATOM 0 HG SER A 3 0.451 11.098 -5.672 1.00 0.00 H new ATOM 40 N THR A 4 4.167 7.856 -3.191 1.00 0.00 N ATOM 41 CA THR A 4 4.337 6.581 -2.427 1.00 0.00 C ATOM 42 C THR A 4 4.308 5.377 -3.374 1.00 0.00 C ATOM 43 O THR A 4 3.256 4.905 -3.760 1.00 0.00 O ATOM 44 CB THR A 4 3.161 6.531 -1.452 1.00 0.00 C ATOM 45 OG1 THR A 4 3.380 7.465 -0.404 1.00 0.00 O ATOM 46 CG2 THR A 4 3.025 5.121 -0.862 1.00 0.00 C ATOM 0 H THR A 4 4.886 8.559 -3.020 1.00 0.00 H new ATOM 0 HA THR A 4 5.294 6.545 -1.906 1.00 0.00 H new ATOM 0 HB THR A 4 2.244 6.782 -1.984 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.627 7.437 0.222 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.184 5.096 -0.169 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.854 4.405 -1.666 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.940 4.859 -0.332 1.00 0.00 H new ATOM 54 N ALA A 5 5.453 4.870 -3.742 1.00 0.00 N ATOM 55 CA ALA A 5 5.481 3.693 -4.652 1.00 0.00 C ATOM 56 C ALA A 5 6.180 2.474 -4.010 1.00 0.00 C ATOM 57 O ALA A 5 6.590 1.578 -4.722 1.00 0.00 O ATOM 58 CB ALA A 5 6.263 4.168 -5.874 1.00 0.00 C ATOM 0 H ALA A 5 6.367 5.219 -3.452 1.00 0.00 H new ATOM 0 HA ALA A 5 4.472 3.359 -4.894 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.332 3.358 -6.600 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.751 5.017 -6.326 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.266 4.469 -5.570 1.00 0.00 H new ATOM 64 N PRO A 6 6.292 2.447 -2.694 1.00 0.00 N ATOM 65 CA PRO A 6 6.939 1.287 -2.034 1.00 0.00 C ATOM 66 C PRO A 6 5.985 0.095 -2.052 1.00 0.00 C ATOM 67 O PRO A 6 5.538 -0.366 -1.020 1.00 0.00 O ATOM 68 CB PRO A 6 7.174 1.761 -0.604 1.00 0.00 C ATOM 69 CG PRO A 6 6.145 2.818 -0.375 1.00 0.00 C ATOM 70 CD PRO A 6 5.847 3.448 -1.711 1.00 0.00 C ATOM 0 HA PRO A 6 7.860 0.970 -2.523 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.064 0.942 0.107 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.182 2.157 -0.480 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.242 2.388 0.057 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.511 3.565 0.329 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.785 3.667 -1.819 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.381 4.391 -1.834 1.00 0.00 H new ATOM 78 N THR A 7 5.662 -0.402 -3.221 1.00 0.00 N ATOM 79 CA THR A 7 4.726 -1.566 -3.314 1.00 0.00 C ATOM 80 C THR A 7 5.063 -2.605 -2.252 1.00 0.00 C ATOM 81 O THR A 7 6.206 -2.975 -2.072 1.00 0.00 O ATOM 82 CB THR A 7 4.947 -2.171 -4.703 1.00 0.00 C ATOM 83 OG1 THR A 7 6.043 -1.532 -5.344 1.00 0.00 O ATOM 84 CG2 THR A 7 3.686 -2.000 -5.548 1.00 0.00 C ATOM 0 H THR A 7 6.006 -0.052 -4.115 1.00 0.00 H new ATOM 0 HA THR A 7 3.693 -1.254 -3.160 1.00 0.00 H new ATOM 0 HB THR A 7 5.168 -3.233 -4.595 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.178 -1.926 -6.231 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.848 -2.432 -6.535 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.852 -2.507 -5.063 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.457 -0.939 -5.649 1.00 0.00 H new ATOM 92 N CYS A 8 4.076 -3.092 -1.561 1.00 0.00 N ATOM 93 CA CYS A 8 4.342 -4.122 -0.527 1.00 0.00 C ATOM 94 C CYS A 8 5.006 -5.313 -1.199 1.00 0.00 C ATOM 95 O CYS A 8 4.360 -6.085 -1.881 1.00 0.00 O ATOM 96 CB CYS A 8 2.974 -4.514 0.025 1.00 0.00 C ATOM 97 SG CYS A 8 2.267 -3.119 0.935 1.00 0.00 S ATOM 0 H CYS A 8 3.098 -2.822 -1.667 1.00 0.00 H new ATOM 0 HA CYS A 8 4.996 -3.768 0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.311 -4.804 -0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.069 -5.379 0.681 1.00 0.00 H new ATOM 0 HG CYS A 8 1.364 -3.554 1.763 1.00 0.00 H new ATOM 102 N THR A 9 6.295 -5.457 -1.035 1.00 0.00 N ATOM 103 CA THR A 9 7.011 -6.592 -1.686 1.00 0.00 C ATOM 104 C THR A 9 6.140 -7.849 -1.640 1.00 0.00 C ATOM 105 O THR A 9 5.615 -8.210 -0.607 1.00 0.00 O ATOM 106 CB THR A 9 8.295 -6.769 -0.874 1.00 0.00 C ATOM 107 OG1 THR A 9 7.962 -7.050 0.478 1.00 0.00 O ATOM 108 CG2 THR A 9 9.121 -5.481 -0.943 1.00 0.00 C ATOM 0 H THR A 9 6.883 -4.837 -0.478 1.00 0.00 H new ATOM 0 HA THR A 9 7.232 -6.406 -2.737 1.00 0.00 H new ATOM 0 HB THR A 9 8.877 -7.595 -1.283 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.783 -7.166 1.000 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.037 -5.605 -0.365 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.374 -5.266 -1.981 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.541 -4.655 -0.532 1.00 0.00 H new ATOM 116 N TYR A 10 5.956 -8.486 -2.762 1.00 0.00 N ATOM 117 CA TYR A 10 5.087 -9.702 -2.823 1.00 0.00 C ATOM 118 C TYR A 10 5.297 -10.621 -1.607 1.00 0.00 C ATOM 119 O TYR A 10 4.399 -11.327 -1.198 1.00 0.00 O ATOM 120 CB TYR A 10 5.488 -10.409 -4.128 1.00 0.00 C ATOM 121 CG TYR A 10 6.565 -11.434 -3.859 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.210 -12.748 -3.532 1.00 0.00 C ATOM 123 CD2 TYR A 10 7.915 -11.071 -3.933 1.00 0.00 C ATOM 124 CE1 TYR A 10 7.204 -13.699 -3.279 1.00 0.00 C ATOM 125 CE2 TYR A 10 8.909 -12.022 -3.679 1.00 0.00 C ATOM 126 CZ TYR A 10 8.554 -13.337 -3.351 1.00 0.00 C ATOM 127 OH TYR A 10 9.535 -14.275 -3.101 1.00 0.00 O ATOM 0 H TYR A 10 6.374 -8.215 -3.652 1.00 0.00 H new ATOM 0 HA TYR A 10 4.030 -9.438 -2.804 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.617 -10.894 -4.569 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.846 -9.676 -4.851 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.168 -13.028 -3.475 1.00 0.00 H new ATOM 0 HD2 TYR A 10 8.189 -10.057 -4.186 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.930 -14.713 -3.028 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.951 -11.742 -3.736 1.00 0.00 H new ATOM 0 HH TYR A 10 10.417 -13.859 -3.195 1.00 0.00 H new ATOM 137 N ASN A 11 6.467 -10.619 -1.024 1.00 0.00 N ATOM 138 CA ASN A 11 6.706 -11.496 0.158 1.00 0.00 C ATOM 139 C ASN A 11 5.737 -11.123 1.272 1.00 0.00 C ATOM 140 O ASN A 11 5.478 -11.900 2.169 1.00 0.00 O ATOM 141 CB ASN A 11 8.151 -11.225 0.581 1.00 0.00 C ATOM 142 CG ASN A 11 8.775 -12.511 1.123 1.00 0.00 C ATOM 143 OD1 ASN A 11 9.212 -13.354 0.364 1.00 0.00 O ATOM 144 ND2 ASN A 11 8.835 -12.700 2.412 1.00 0.00 N ATOM 0 H ASN A 11 7.263 -10.051 -1.314 1.00 0.00 H new ATOM 0 HA ASN A 11 6.551 -12.551 -0.067 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.727 -10.859 -0.269 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.178 -10.446 1.343 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.249 -13.555 2.783 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.468 -11.993 3.049 1.00 0.00 H new ATOM 151 N GLU A 12 5.184 -9.942 1.213 1.00 0.00 N ATOM 152 CA GLU A 12 4.218 -9.533 2.259 1.00 0.00 C ATOM 153 C GLU A 12 3.071 -10.549 2.298 1.00 0.00 C ATOM 154 O GLU A 12 2.497 -10.821 3.334 1.00 0.00 O ATOM 155 CB GLU A 12 3.718 -8.152 1.833 1.00 0.00 C ATOM 156 CG GLU A 12 4.825 -7.115 2.047 1.00 0.00 C ATOM 157 CD GLU A 12 5.193 -7.053 3.532 1.00 0.00 C ATOM 158 OE1 GLU A 12 4.284 -7.004 4.344 1.00 0.00 O ATOM 159 OE2 GLU A 12 6.375 -7.055 3.829 1.00 0.00 O ATOM 0 H GLU A 12 5.362 -9.248 0.487 1.00 0.00 H new ATOM 0 HA GLU A 12 4.658 -9.496 3.256 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.420 -8.170 0.785 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.835 -7.880 2.411 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.702 -7.378 1.456 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.491 -6.136 1.704 1.00 0.00 H new ATOM 166 N CYS A 13 2.753 -11.117 1.164 1.00 0.00 N ATOM 167 CA CYS A 13 1.662 -12.128 1.098 1.00 0.00 C ATOM 168 C CYS A 13 2.231 -13.542 1.299 1.00 0.00 C ATOM 169 O CYS A 13 1.634 -14.518 0.887 1.00 0.00 O ATOM 170 CB CYS A 13 1.081 -11.970 -0.315 1.00 0.00 C ATOM 171 SG CYS A 13 2.078 -12.893 -1.516 1.00 0.00 S ATOM 0 H CYS A 13 3.209 -10.920 0.273 1.00 0.00 H new ATOM 0 HA CYS A 13 0.909 -11.985 1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.052 -12.330 -0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.055 -10.915 -0.589 1.00 0.00 H new ATOM 0 HG CYS A 13 2.250 -12.171 -2.583 1.00 0.00 H new ATOM 176 N ARG A 14 3.386 -13.655 1.908 1.00 0.00 N ATOM 177 CA ARG A 14 4.007 -15.001 2.120 1.00 0.00 C ATOM 178 C ARG A 14 2.966 -16.013 2.618 1.00 0.00 C ATOM 179 O ARG A 14 2.499 -15.941 3.737 1.00 0.00 O ATOM 180 CB ARG A 14 5.089 -14.776 3.174 1.00 0.00 C ATOM 181 CG ARG A 14 5.880 -16.069 3.382 1.00 0.00 C ATOM 182 CD ARG A 14 5.232 -16.894 4.498 1.00 0.00 C ATOM 183 NE ARG A 14 4.712 -18.115 3.823 1.00 0.00 N ATOM 184 CZ ARG A 14 5.530 -19.076 3.492 1.00 0.00 C ATOM 185 NH1 ARG A 14 6.346 -19.572 4.381 1.00 0.00 N ATOM 186 NH2 ARG A 14 5.534 -19.539 2.272 1.00 0.00 N ATOM 0 H ARG A 14 3.928 -12.870 2.269 1.00 0.00 H new ATOM 0 HA ARG A 14 4.414 -15.411 1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.758 -13.976 2.858 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.636 -14.460 4.114 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.904 -16.645 2.457 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.913 -15.837 3.640 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.956 -17.149 5.272 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.429 -16.339 4.983 1.00 0.00 H new ATOM 0 HE ARG A 14 3.716 -18.200 3.619 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.344 -19.208 5.334 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.986 -20.323 4.123 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.897 -19.150 1.577 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.174 -20.290 2.014 1.00 0.00 H new ATOM 200 N GLY A 15 2.602 -16.950 1.783 1.00 0.00 N ATOM 201 CA GLY A 15 1.592 -17.970 2.186 1.00 0.00 C ATOM 202 C GLY A 15 0.768 -18.368 0.959 1.00 0.00 C ATOM 203 O GLY A 15 0.832 -19.488 0.492 1.00 0.00 O ATOM 0 H GLY A 15 2.963 -17.052 0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.088 -18.845 2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.941 -17.569 2.963 1.00 0.00 H new ATOM 207 N CYS A 16 0.000 -17.452 0.432 1.00 0.00 N ATOM 208 CA CYS A 16 -0.829 -17.761 -0.769 1.00 0.00 C ATOM 209 C CYS A 16 0.069 -18.142 -1.951 1.00 0.00 C ATOM 210 O CYS A 16 1.249 -18.387 -1.792 1.00 0.00 O ATOM 211 CB CYS A 16 -1.590 -16.466 -1.062 1.00 0.00 C ATOM 212 SG CYS A 16 -0.422 -15.106 -1.313 1.00 0.00 S ATOM 0 H CYS A 16 -0.089 -16.499 0.784 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.503 -18.602 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.211 -16.592 -1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.260 -16.233 -0.235 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.506 -14.683 -2.539 1.00 0.00 H new ATOM 217 N ARG A 17 -0.482 -18.195 -3.136 1.00 0.00 N ATOM 218 CA ARG A 17 0.336 -18.563 -4.327 1.00 0.00 C ATOM 219 C ARG A 17 -0.201 -17.860 -5.580 1.00 0.00 C ATOM 220 O ARG A 17 -0.657 -18.494 -6.512 1.00 0.00 O ATOM 221 CB ARG A 17 0.184 -20.082 -4.447 1.00 0.00 C ATOM 222 CG ARG A 17 0.879 -20.576 -5.720 1.00 0.00 C ATOM 223 CD ARG A 17 1.929 -21.631 -5.359 1.00 0.00 C ATOM 224 NE ARG A 17 3.184 -20.863 -5.138 1.00 0.00 N ATOM 225 CZ ARG A 17 4.321 -21.332 -5.572 1.00 0.00 C ATOM 226 NH1 ARG A 17 4.428 -21.742 -6.808 1.00 0.00 N ATOM 227 NH2 ARG A 17 5.351 -21.391 -4.774 1.00 0.00 N ATOM 0 H ARG A 17 -1.464 -17.999 -3.329 1.00 0.00 H new ATOM 0 HA ARG A 17 1.379 -18.263 -4.226 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.616 -20.570 -3.573 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.872 -20.350 -4.471 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.145 -20.999 -6.406 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.352 -19.740 -6.236 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.642 -22.184 -4.465 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.048 -22.360 -6.160 1.00 0.00 H new ATOM 0 HE ARG A 17 3.155 -19.969 -4.647 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.623 -21.695 -7.432 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.317 -22.109 -7.148 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.268 -21.070 -3.809 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.240 -21.758 -5.115 1.00 0.00 H new ATOM 241 N TYR A 18 -0.150 -16.553 -5.610 1.00 0.00 N ATOM 242 CA TYR A 18 -0.655 -15.810 -6.806 1.00 0.00 C ATOM 243 C TYR A 18 0.103 -14.490 -6.965 1.00 0.00 C ATOM 244 O TYR A 18 1.212 -14.338 -6.491 1.00 0.00 O ATOM 245 CB TYR A 18 -2.134 -15.541 -6.519 1.00 0.00 C ATOM 246 CG TYR A 18 -2.869 -16.850 -6.379 1.00 0.00 C ATOM 247 CD1 TYR A 18 -3.157 -17.614 -7.515 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.263 -17.299 -5.114 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.839 -18.827 -7.387 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.946 -18.513 -4.985 1.00 0.00 C ATOM 251 CZ TYR A 18 -4.234 -19.278 -6.122 1.00 0.00 C ATOM 252 OH TYR A 18 -4.908 -20.476 -5.996 1.00 0.00 O ATOM 0 H TYR A 18 0.219 -15.968 -4.860 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.516 -16.375 -7.728 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.237 -14.955 -5.605 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.570 -14.952 -7.326 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.852 -17.266 -8.491 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.040 -16.709 -4.238 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.061 -19.417 -8.264 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.251 -18.860 -4.009 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.107 -20.641 -5.051 1.00 0.00 H new ATOM 262 N LYS A 19 -0.493 -13.534 -7.626 1.00 0.00 N ATOM 263 CA LYS A 19 0.183 -12.218 -7.814 1.00 0.00 C ATOM 264 C LYS A 19 0.012 -11.376 -6.549 1.00 0.00 C ATOM 265 O LYS A 19 -0.987 -11.476 -5.863 1.00 0.00 O ATOM 266 CB LYS A 19 -0.532 -11.562 -9.001 1.00 0.00 C ATOM 267 CG LYS A 19 -0.543 -12.521 -10.198 1.00 0.00 C ATOM 268 CD LYS A 19 0.456 -12.036 -11.251 1.00 0.00 C ATOM 269 CE LYS A 19 0.436 -12.985 -12.452 1.00 0.00 C ATOM 270 NZ LYS A 19 1.098 -12.226 -13.549 1.00 0.00 N ATOM 0 H LYS A 19 -1.420 -13.608 -8.044 1.00 0.00 H new ATOM 0 HA LYS A 19 1.252 -12.318 -8.000 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.553 -11.302 -8.723 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.029 -10.634 -9.272 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.284 -13.528 -9.873 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.544 -12.572 -10.627 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.202 -11.025 -11.569 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.458 -11.994 -10.824 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.969 -13.910 -12.234 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.584 -13.261 -12.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.124 -12.810 -14.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.564 -11.354 -13.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.069 -11.983 -13.266 1.00 0.00 H new ATOM 284 N CYS A 20 0.976 -10.559 -6.223 1.00 0.00 N ATOM 285 CA CYS A 20 0.854 -9.729 -4.988 1.00 0.00 C ATOM 286 C CYS A 20 1.232 -8.276 -5.275 1.00 0.00 C ATOM 287 O CYS A 20 2.145 -7.993 -6.027 1.00 0.00 O ATOM 288 CB CYS A 20 1.828 -10.355 -3.987 1.00 0.00 C ATOM 289 SG CYS A 20 1.485 -12.125 -3.835 1.00 0.00 S ATOM 0 H CYS A 20 1.838 -10.430 -6.753 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.167 -9.714 -4.606 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.855 -10.200 -4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.729 -9.870 -3.016 1.00 0.00 H new ATOM 0 HG CYS A 20 0.968 -12.368 -2.667 1.00 0.00 H new ATOM 294 N ARG A 21 0.530 -7.353 -4.677 1.00 0.00 N ATOM 295 CA ARG A 21 0.826 -5.911 -4.897 1.00 0.00 C ATOM 296 C ARG A 21 0.106 -5.086 -3.840 1.00 0.00 C ATOM 297 O ARG A 21 -0.664 -5.605 -3.056 1.00 0.00 O ATOM 298 CB ARG A 21 0.286 -5.595 -6.284 1.00 0.00 C ATOM 299 CG ARG A 21 1.000 -4.364 -6.847 1.00 0.00 C ATOM 300 CD ARG A 21 0.967 -4.405 -8.377 1.00 0.00 C ATOM 301 NE ARG A 21 2.369 -4.133 -8.802 1.00 0.00 N ATOM 302 CZ ARG A 21 2.878 -4.773 -9.818 1.00 0.00 C ATOM 303 NH1 ARG A 21 2.503 -4.475 -11.033 1.00 0.00 N ATOM 304 NH2 ARG A 21 3.762 -5.712 -9.622 1.00 0.00 N ATOM 0 H ARG A 21 -0.244 -7.539 -4.039 1.00 0.00 H new ATOM 0 HA ARG A 21 1.890 -5.684 -4.825 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.435 -6.448 -6.946 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.788 -5.414 -6.234 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.518 -3.455 -6.487 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.032 -4.338 -6.496 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.627 -5.375 -8.738 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.282 -3.658 -8.777 1.00 0.00 H new ATOM 0 HE ARG A 21 2.931 -3.446 -8.298 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.812 -3.741 -11.188 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.902 -4.976 -11.827 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.056 -5.946 -8.674 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.160 -6.212 -10.417 1.00 0.00 H new ATOM 318 N ALA A 22 0.345 -3.810 -3.807 1.00 0.00 N ATOM 319 CA ALA A 22 -0.332 -2.964 -2.792 1.00 0.00 C ATOM 320 C ALA A 22 -0.893 -1.705 -3.451 1.00 0.00 C ATOM 321 O ALA A 22 -0.431 -1.281 -4.492 1.00 0.00 O ATOM 322 CB ALA A 22 0.762 -2.616 -1.789 1.00 0.00 C ATOM 0 H ALA A 22 0.978 -3.316 -4.437 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.173 -3.467 -2.315 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.346 -1.989 -1.000 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.160 -3.532 -1.353 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.563 -2.078 -2.296 1.00 0.00 H new ATOM 328 N GLU A 23 -1.888 -1.109 -2.857 1.00 0.00 N ATOM 329 CA GLU A 23 -2.481 0.119 -3.459 1.00 0.00 C ATOM 330 C GLU A 23 -3.141 0.980 -2.381 1.00 0.00 C ATOM 331 O GLU A 23 -3.489 0.505 -1.318 1.00 0.00 O ATOM 332 CB GLU A 23 -3.524 -0.392 -4.455 1.00 0.00 C ATOM 333 CG GLU A 23 -4.532 -1.290 -3.733 1.00 0.00 C ATOM 334 CD GLU A 23 -5.783 -1.453 -4.599 1.00 0.00 C ATOM 335 OE1 GLU A 23 -6.404 -0.447 -4.902 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.098 -2.579 -4.943 1.00 0.00 O ATOM 0 H GLU A 23 -2.316 -1.417 -1.984 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.729 0.744 -3.940 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.039 0.449 -4.920 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.035 -0.948 -5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.087 -2.264 -3.531 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.798 -0.855 -2.770 1.00 0.00 H new ATOM 343 N GLN A 24 -3.311 2.246 -2.651 1.00 0.00 N ATOM 344 CA GLN A 24 -3.944 3.148 -1.652 1.00 0.00 C ATOM 345 C GLN A 24 -5.429 2.812 -1.498 1.00 0.00 C ATOM 346 O GLN A 24 -6.264 3.292 -2.240 1.00 0.00 O ATOM 347 CB GLN A 24 -3.767 4.557 -2.220 1.00 0.00 C ATOM 348 CG GLN A 24 -4.164 5.589 -1.162 1.00 0.00 C ATOM 349 CD GLN A 24 -5.064 6.652 -1.795 1.00 0.00 C ATOM 350 OE1 GLN A 24 -5.892 6.345 -2.629 1.00 0.00 O ATOM 351 NE2 GLN A 24 -4.937 7.899 -1.431 1.00 0.00 N ATOM 0 H GLN A 24 -3.037 2.694 -3.525 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.494 3.048 -0.664 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.731 4.711 -2.522 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.381 4.681 -3.112 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.685 5.099 -0.339 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.273 6.056 -0.742 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.242 8.158 -0.731 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.533 8.615 -1.847 1.00 0.00 H new ATOM 360 N VAL A 25 -5.761 1.993 -0.538 1.00 0.00 N ATOM 361 CA VAL A 25 -7.192 1.626 -0.331 1.00 0.00 C ATOM 362 C VAL A 25 -8.019 2.884 -0.027 1.00 0.00 C ATOM 363 O VAL A 25 -7.686 3.635 0.868 1.00 0.00 O ATOM 364 CB VAL A 25 -7.184 0.676 0.871 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.643 1.404 2.105 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.608 0.196 1.148 1.00 0.00 C ATOM 0 H VAL A 25 -5.104 1.562 0.112 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.637 1.162 -1.211 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.545 -0.179 0.649 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.640 0.724 2.957 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.627 1.746 1.909 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.277 2.262 2.329 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.604 -0.480 2.003 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.245 1.053 1.366 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.992 -0.328 0.273 1.00 0.00 H new ATOM 376 N PRO A 26 -9.073 3.079 -0.782 1.00 0.00 N ATOM 377 CA PRO A 26 -9.940 4.265 -0.573 1.00 0.00 C ATOM 378 C PRO A 26 -10.758 4.112 0.708 1.00 0.00 C ATOM 379 O PRO A 26 -11.737 3.393 0.752 1.00 0.00 O ATOM 380 CB PRO A 26 -10.844 4.272 -1.802 1.00 0.00 C ATOM 381 CG PRO A 26 -10.874 2.852 -2.269 1.00 0.00 C ATOM 382 CD PRO A 26 -9.557 2.231 -1.881 1.00 0.00 C ATOM 0 HA PRO A 26 -9.377 5.192 -0.461 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -11.844 4.627 -1.554 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -10.454 4.934 -2.575 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.704 2.313 -1.811 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.019 2.804 -3.348 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.682 1.197 -1.561 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.858 2.224 -2.717 1.00 0.00 H new ATOM 390 N VAL A 27 -10.360 4.784 1.753 1.00 0.00 N ATOM 391 CA VAL A 27 -11.107 4.685 3.037 1.00 0.00 C ATOM 392 C VAL A 27 -11.069 6.029 3.771 1.00 0.00 C ATOM 393 O VAL A 27 -10.186 6.835 3.559 1.00 0.00 O ATOM 394 CB VAL A 27 -10.373 3.611 3.840 1.00 0.00 C ATOM 395 CG1 VAL A 27 -11.102 3.381 5.161 1.00 0.00 C ATOM 396 CG2 VAL A 27 -10.342 2.303 3.044 1.00 0.00 C ATOM 0 H VAL A 27 -9.547 5.399 1.772 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.157 4.433 2.889 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.352 3.940 4.035 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.581 2.615 5.736 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.125 4.310 5.731 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.122 3.053 4.961 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.818 1.539 3.619 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.362 1.973 2.847 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.824 2.465 2.099 1.00 0.00 H new ATOM 406 N GLU A 28 -12.024 6.269 4.633 1.00 0.00 N ATOM 407 CA GLU A 28 -12.065 7.558 5.394 1.00 0.00 C ATOM 408 C GLU A 28 -12.112 8.751 4.432 1.00 0.00 C ATOM 409 O GLU A 28 -11.718 8.656 3.286 1.00 0.00 O ATOM 410 CB GLU A 28 -10.776 7.589 6.225 1.00 0.00 C ATOM 411 CG GLU A 28 -10.717 6.356 7.133 1.00 0.00 C ATOM 412 CD GLU A 28 -10.277 6.774 8.537 1.00 0.00 C ATOM 413 OE1 GLU A 28 -11.105 7.297 9.265 1.00 0.00 O ATOM 414 OE2 GLU A 28 -9.120 6.564 8.862 1.00 0.00 O ATOM 0 H GLU A 28 -12.784 5.623 4.845 1.00 0.00 H new ATOM 0 HA GLU A 28 -12.952 7.624 6.024 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -9.908 7.609 5.566 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.741 8.497 6.826 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.695 5.876 7.175 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.020 5.624 6.725 1.00 0.00 H new ATOM 421 N GLY A 29 -12.595 9.875 4.893 1.00 0.00 N ATOM 422 CA GLY A 29 -12.671 11.081 4.015 1.00 0.00 C ATOM 423 C GLY A 29 -13.434 10.743 2.732 1.00 0.00 C ATOM 424 O GLY A 29 -14.624 10.496 2.754 1.00 0.00 O ATOM 0 H GLY A 29 -12.941 10.010 5.843 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.170 11.894 4.542 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.667 11.428 3.771 1.00 0.00 H new ATOM 428 N ASN A 30 -12.753 10.743 1.613 1.00 0.00 N ATOM 429 CA ASN A 30 -13.407 10.431 0.299 1.00 0.00 C ATOM 430 C ASN A 30 -14.312 11.583 -0.139 1.00 0.00 C ATOM 431 O ASN A 30 -14.213 12.078 -1.245 1.00 0.00 O ATOM 432 CB ASN A 30 -14.224 9.153 0.521 1.00 0.00 C ATOM 433 CG ASN A 30 -14.381 8.410 -0.806 1.00 0.00 C ATOM 434 OD1 ASN A 30 -14.331 9.009 -1.862 1.00 0.00 O ATOM 435 ND2 ASN A 30 -14.573 7.119 -0.798 1.00 0.00 N ATOM 0 H ASN A 30 -11.756 10.949 1.551 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.667 10.294 -0.489 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -13.728 8.514 1.251 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -15.204 9.401 0.929 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -14.681 6.614 -1.678 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.615 6.615 0.088 1.00 0.00 H new ATOM 442 N ASP A 31 -15.188 12.006 0.719 1.00 0.00 N ATOM 443 CA ASP A 31 -16.107 13.123 0.364 1.00 0.00 C ATOM 444 C ASP A 31 -15.371 14.470 0.428 1.00 0.00 C ATOM 445 O ASP A 31 -15.313 15.183 -0.554 1.00 0.00 O ATOM 446 CB ASP A 31 -17.233 13.066 1.400 1.00 0.00 C ATOM 447 CG ASP A 31 -18.477 12.435 0.771 1.00 0.00 C ATOM 448 OD1 ASP A 31 -18.348 11.366 0.196 1.00 0.00 O ATOM 449 OD2 ASP A 31 -19.537 13.031 0.875 1.00 0.00 O ATOM 0 H ASP A 31 -15.311 11.627 1.658 1.00 0.00 H new ATOM 0 HA ASP A 31 -16.490 13.028 -0.652 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -16.916 12.484 2.265 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -17.463 14.070 1.758 1.00 0.00 H new ATOM 454 N PRO A 32 -14.826 14.780 1.581 1.00 0.00 N ATOM 455 CA PRO A 32 -14.091 16.058 1.746 1.00 0.00 C ATOM 456 C PRO A 32 -12.732 15.980 1.043 1.00 0.00 C ATOM 457 O PRO A 32 -12.502 15.119 0.216 1.00 0.00 O ATOM 458 CB PRO A 32 -13.913 16.178 3.258 1.00 0.00 C ATOM 459 CG PRO A 32 -13.972 14.775 3.769 1.00 0.00 C ATOM 460 CD PRO A 32 -14.840 13.990 2.819 1.00 0.00 C ATOM 0 HA PRO A 32 -14.612 16.913 1.315 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -12.962 16.649 3.507 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -14.698 16.792 3.700 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -12.973 14.343 3.823 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -14.385 14.750 4.777 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -14.446 12.987 2.656 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -15.852 13.875 3.207 1.00 0.00 H new ATOM 468 N ILE A 33 -11.831 16.870 1.366 1.00 0.00 N ATOM 469 CA ILE A 33 -10.485 16.844 0.717 1.00 0.00 C ATOM 470 C ILE A 33 -9.844 15.460 0.886 1.00 0.00 C ATOM 471 O ILE A 33 -9.437 15.079 1.965 1.00 0.00 O ATOM 472 CB ILE A 33 -9.669 17.919 1.444 1.00 0.00 C ATOM 473 CG1 ILE A 33 -8.252 17.965 0.864 1.00 0.00 C ATOM 474 CG2 ILE A 33 -9.595 17.596 2.939 1.00 0.00 C ATOM 475 CD1 ILE A 33 -7.723 19.401 0.910 1.00 0.00 C ATOM 0 H ILE A 33 -11.968 17.614 2.051 1.00 0.00 H new ATOM 0 HA ILE A 33 -10.537 17.037 -0.355 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.153 18.886 1.309 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -7.595 17.306 1.432 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.257 17.602 -0.164 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.014 18.364 3.449 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -10.602 17.567 3.355 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.117 16.627 3.079 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -6.715 19.431 0.497 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -8.375 20.048 0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -7.702 19.748 1.943 1.00 0.00 H new ATOM 487 N ASN A 34 -9.759 14.704 -0.178 1.00 0.00 N ATOM 488 CA ASN A 34 -9.151 13.341 -0.086 1.00 0.00 C ATOM 489 C ASN A 34 -7.735 13.424 0.493 1.00 0.00 C ATOM 490 O ASN A 34 -6.902 14.168 0.015 1.00 0.00 O ATOM 491 CB ASN A 34 -9.114 12.822 -1.527 1.00 0.00 C ATOM 492 CG ASN A 34 -8.303 13.782 -2.402 1.00 0.00 C ATOM 493 OD1 ASN A 34 -8.678 14.925 -2.579 1.00 0.00 O ATOM 494 ND2 ASN A 34 -7.200 13.364 -2.960 1.00 0.00 N ATOM 0 H ASN A 34 -10.084 14.971 -1.107 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.720 12.682 0.570 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.670 11.827 -1.554 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.128 12.729 -1.916 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -6.653 13.996 -3.544 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -6.885 12.405 -2.812 1.00 0.00 H new ATOM 501 N SER A 35 -7.459 12.661 1.518 1.00 0.00 N ATOM 502 CA SER A 35 -6.099 12.690 2.129 1.00 0.00 C ATOM 503 C SER A 35 -5.892 11.463 3.022 1.00 0.00 C ATOM 504 O SER A 35 -4.935 10.729 2.872 1.00 0.00 O ATOM 505 CB SER A 35 -6.063 13.971 2.957 1.00 0.00 C ATOM 506 OG SER A 35 -5.051 14.830 2.450 1.00 0.00 O ATOM 0 H SER A 35 -8.118 12.019 1.958 1.00 0.00 H new ATOM 0 HA SER A 35 -5.309 12.670 1.378 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.032 14.469 2.919 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.866 13.736 4.003 1.00 0.00 H new ATOM 0 HG SER A 35 -5.027 15.655 2.979 1.00 0.00 H new ATOM 512 N ALA A 36 -6.785 11.236 3.950 1.00 0.00 N ATOM 513 CA ALA A 36 -6.642 10.058 4.854 1.00 0.00 C ATOM 514 C ALA A 36 -6.643 8.760 4.040 1.00 0.00 C ATOM 515 O ALA A 36 -7.683 8.236 3.692 1.00 0.00 O ATOM 516 CB ALA A 36 -7.862 10.113 5.776 1.00 0.00 C ATOM 0 H ALA A 36 -7.607 11.816 4.120 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.707 10.081 5.414 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.829 9.276 6.473 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.855 11.050 6.333 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -8.772 10.053 5.179 1.00 0.00 H new ATOM 522 N TYR A 37 -5.484 8.238 3.738 1.00 0.00 N ATOM 523 CA TYR A 37 -5.415 6.974 2.948 1.00 0.00 C ATOM 524 C TYR A 37 -4.139 6.200 3.298 1.00 0.00 C ATOM 525 O TYR A 37 -3.151 6.772 3.713 1.00 0.00 O ATOM 526 CB TYR A 37 -5.385 7.423 1.487 1.00 0.00 C ATOM 527 CG TYR A 37 -6.740 7.962 1.094 1.00 0.00 C ATOM 528 CD1 TYR A 37 -7.839 7.099 1.004 1.00 0.00 C ATOM 529 CD2 TYR A 37 -6.897 9.326 0.817 1.00 0.00 C ATOM 530 CE1 TYR A 37 -9.094 7.600 0.638 1.00 0.00 C ATOM 531 CE2 TYR A 37 -8.152 9.826 0.449 1.00 0.00 C ATOM 532 CZ TYR A 37 -9.251 8.964 0.360 1.00 0.00 C ATOM 533 OH TYR A 37 -10.487 9.456 -0.001 1.00 0.00 O ATOM 0 H TYR A 37 -4.582 8.632 4.004 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.255 6.311 3.154 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.623 8.190 1.347 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.115 6.585 0.844 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -7.719 6.047 1.217 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.050 9.992 0.887 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.942 6.934 0.570 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -8.272 10.877 0.234 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.422 10.421 -0.158 1.00 0.00 H new ATOM 543 N HIS A 38 -4.157 4.901 3.140 1.00 0.00 N ATOM 544 CA HIS A 38 -2.950 4.089 3.470 1.00 0.00 C ATOM 545 C HIS A 38 -2.674 3.069 2.361 1.00 0.00 C ATOM 546 O HIS A 38 -3.506 2.816 1.512 1.00 0.00 O ATOM 547 CB HIS A 38 -3.283 3.364 4.780 1.00 0.00 C ATOM 548 CG HIS A 38 -4.773 3.325 5.003 1.00 0.00 C ATOM 549 ND1 HIS A 38 -5.532 2.199 4.724 1.00 0.00 N ATOM 550 CD2 HIS A 38 -5.655 4.264 5.477 1.00 0.00 C ATOM 551 CE1 HIS A 38 -6.811 2.487 5.028 1.00 0.00 C ATOM 552 NE2 HIS A 38 -6.941 3.733 5.492 1.00 0.00 N ATOM 0 H HIS A 38 -4.956 4.369 2.797 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.061 4.713 3.566 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.888 2.349 4.750 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.798 3.870 5.615 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.391 5.263 5.791 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.632 1.795 4.911 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.799 4.196 5.793 1.00 0.00 H new ATOM 560 N TYR A 39 -1.509 2.475 2.371 1.00 0.00 N ATOM 561 CA TYR A 39 -1.170 1.461 1.330 1.00 0.00 C ATOM 562 C TYR A 39 -1.281 0.052 1.922 1.00 0.00 C ATOM 563 O TYR A 39 -0.623 -0.275 2.890 1.00 0.00 O ATOM 564 CB TYR A 39 0.278 1.764 0.934 1.00 0.00 C ATOM 565 CG TYR A 39 0.297 2.616 -0.315 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.017 3.978 -0.240 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.631 2.043 -1.549 1.00 0.00 C ATOM 568 CE1 TYR A 39 0.001 4.767 -1.395 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.649 2.832 -2.705 1.00 0.00 C ATOM 570 CZ TYR A 39 0.333 4.194 -2.629 1.00 0.00 C ATOM 571 OH TYR A 39 0.350 4.972 -3.769 1.00 0.00 O ATOM 0 H TYR A 39 -0.776 2.650 3.058 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.841 1.505 0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.787 2.282 1.747 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.820 0.834 0.760 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.274 4.420 0.711 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.875 0.993 -1.608 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.241 5.818 -1.335 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.907 2.390 -3.656 1.00 0.00 H new ATOM 0 HH TYR A 39 1.269 5.257 -3.957 1.00 0.00 H new ATOM 581 N ARG A 40 -2.110 -0.783 1.353 1.00 0.00 N ATOM 582 CA ARG A 40 -2.262 -2.169 1.892 1.00 0.00 C ATOM 583 C ARG A 40 -1.716 -3.195 0.893 1.00 0.00 C ATOM 584 O ARG A 40 -1.688 -2.959 -0.299 1.00 0.00 O ATOM 585 CB ARG A 40 -3.768 -2.363 2.104 1.00 0.00 C ATOM 586 CG ARG A 40 -4.523 -2.046 0.812 1.00 0.00 C ATOM 587 CD ARG A 40 -5.953 -2.582 0.914 1.00 0.00 C ATOM 588 NE ARG A 40 -5.825 -4.058 0.762 1.00 0.00 N ATOM 589 CZ ARG A 40 -6.892 -4.792 0.599 1.00 0.00 C ATOM 590 NH1 ARG A 40 -7.765 -4.477 -0.318 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.087 -5.838 1.353 1.00 0.00 N ATOM 0 H ARG A 40 -2.688 -0.567 0.540 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.706 -2.308 2.819 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.971 -3.389 2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.117 -1.714 2.907 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.538 -0.970 0.641 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.014 -2.497 -0.040 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.404 -2.322 1.871 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.589 -2.159 0.136 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.904 -4.495 0.785 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.613 -3.658 -0.907 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.599 -5.050 -0.446 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.405 -6.083 2.071 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.921 -6.411 1.225 1.00 0.00 H new ATOM 605 N CYS A 41 -1.275 -4.327 1.380 1.00 0.00 N ATOM 606 CA CYS A 41 -0.716 -5.377 0.479 1.00 0.00 C ATOM 607 C CYS A 41 -1.800 -6.405 0.139 1.00 0.00 C ATOM 608 O CYS A 41 -2.477 -6.910 1.014 1.00 0.00 O ATOM 609 CB CYS A 41 0.416 -6.049 1.278 1.00 0.00 C ATOM 610 SG CYS A 41 1.150 -4.899 2.478 1.00 0.00 S ATOM 0 H CYS A 41 -1.279 -4.569 2.371 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.354 -4.956 -0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.026 -6.923 1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.186 -6.404 0.593 1.00 0.00 H new ATOM 0 HG CYS A 41 2.139 -4.265 1.922 1.00 0.00 H new ATOM 615 N VAL A 42 -1.979 -6.719 -1.119 1.00 0.00 N ATOM 616 CA VAL A 42 -3.024 -7.704 -1.496 1.00 0.00 C ATOM 617 C VAL A 42 -2.439 -8.809 -2.380 1.00 0.00 C ATOM 618 O VAL A 42 -1.462 -8.613 -3.076 1.00 0.00 O ATOM 619 CB VAL A 42 -4.055 -6.899 -2.276 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.848 -6.007 -1.319 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.359 -6.027 -3.328 1.00 0.00 C ATOM 0 H VAL A 42 -1.444 -6.333 -1.897 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.452 -8.196 -0.622 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.734 -7.590 -2.777 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.584 -5.433 -1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.358 -6.627 -0.582 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.168 -5.324 -0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.106 -5.456 -3.879 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.670 -5.342 -2.834 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.805 -6.663 -4.019 1.00 0.00 H new ATOM 631 N CYS A 43 -3.040 -9.970 -2.359 1.00 0.00 N ATOM 632 CA CYS A 43 -2.543 -11.093 -3.194 1.00 0.00 C ATOM 633 C CYS A 43 -3.635 -11.560 -4.160 1.00 0.00 C ATOM 634 O CYS A 43 -4.453 -12.395 -3.827 1.00 0.00 O ATOM 635 CB CYS A 43 -2.199 -12.202 -2.203 1.00 0.00 C ATOM 636 SG CYS A 43 -1.439 -13.583 -3.093 1.00 0.00 S ATOM 0 H CYS A 43 -3.861 -10.186 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.684 -10.805 -3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.517 -11.826 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.099 -12.537 -1.688 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.471 -14.649 -2.349 1.00 0.00 H new ATOM 641 N HIS A 44 -3.652 -11.030 -5.352 1.00 0.00 N ATOM 642 CA HIS A 44 -4.690 -11.445 -6.341 1.00 0.00 C ATOM 643 C HIS A 44 -4.060 -12.322 -7.425 1.00 0.00 C ATOM 644 O HIS A 44 -2.863 -12.520 -7.457 1.00 0.00 O ATOM 645 CB HIS A 44 -5.218 -10.145 -6.948 1.00 0.00 C ATOM 646 CG HIS A 44 -5.761 -9.260 -5.857 1.00 0.00 C ATOM 647 ND1 HIS A 44 -5.998 -7.908 -6.052 1.00 0.00 N ATOM 648 CD2 HIS A 44 -6.118 -9.519 -4.557 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.477 -7.410 -4.898 1.00 0.00 C ATOM 650 NE2 HIS A 44 -6.570 -8.350 -3.952 1.00 0.00 N ATOM 0 H HIS A 44 -2.992 -10.327 -5.685 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.487 -12.026 -5.877 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.419 -9.631 -7.483 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -6.000 -10.363 -7.676 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -6.057 -10.484 -4.076 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.753 -6.376 -4.753 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.901 -8.235 -2.994 1.00 0.00 H new ATOM 658 N ARG A 45 -4.861 -12.852 -8.308 1.00 0.00 N ATOM 659 CA ARG A 45 -4.317 -13.717 -9.388 1.00 0.00 C ATOM 660 C ARG A 45 -4.019 -12.885 -10.638 1.00 0.00 C ATOM 661 O ARG A 45 -3.966 -13.463 -11.711 1.00 0.00 O ATOM 662 CB ARG A 45 -5.419 -14.738 -9.671 1.00 0.00 C ATOM 663 CG ARG A 45 -4.830 -15.936 -10.422 1.00 0.00 C ATOM 664 CD ARG A 45 -5.711 -16.273 -11.627 1.00 0.00 C ATOM 665 NE ARG A 45 -5.686 -17.760 -11.721 1.00 0.00 N ATOM 666 CZ ARG A 45 -6.427 -18.369 -12.605 1.00 0.00 C ATOM 667 NH1 ARG A 45 -7.649 -17.965 -12.824 1.00 0.00 N ATOM 668 NH2 ARG A 45 -5.947 -19.385 -13.270 1.00 0.00 N ATOM 669 OXT ARG A 45 -3.847 -11.685 -10.499 1.00 0.00 O ATOM 0 H ARG A 45 -5.872 -12.722 -8.326 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.382 -14.197 -9.099 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.871 -15.069 -8.736 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.211 -14.279 -10.263 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.817 -15.708 -10.753 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.762 -16.797 -9.757 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.727 -15.904 -11.488 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -5.326 -15.814 -12.538 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.090 -18.301 -11.095 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.025 -17.172 -12.304 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.228 -18.442 -13.516 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.993 -19.702 -13.098 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.526 -19.862 -13.961 1.00 0.00 H new TER 683 ARG A 45