USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 27 THR OG1 : rot 119:sc= 0.938 USER MOD Set 1.2: A 30 TYR OH : rot 30:sc= 0.00575 USER MOD Set 2.1: A 20 GLN : amide:sc= 0.0803 X(o=0.11,f=-0.044) USER MOD Set 2.2: A 38 GLN :FLIP amide:sc= 0.0303 X(o=-0.082,f=0.11) USER MOD Single : A 1 GLN :FLIP amide:sc= 0.397 F(o=-2.9!,f=0.4) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0.461 (180deg=0.461) USER MOD Single : A 2 ASN : amide:sc= -2.7! C(o=-2.7!,f=-4.5!) USER MOD Single : A 6 GLN : amide:sc= -0.021 X(o=-0.021,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.308 X(o=-0.31,f=0.045) USER MOD Single : A 14 ASN : amide:sc= -0.289 K(o=-0.29,f=-0.95) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 174:sc= -0.727! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -62:sc= 0.11 USER MOD Single : A 32 SER OG : rot 160:sc= -0.269 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 70:sc= 0.298 USER MOD Single : A 40 ASN : amide:sc= -0.235 K(o=-0.24,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.208 -0.425 10.427 1.00 0.00 N ATOM 2 CA GLN A 1 -4.431 -0.089 8.995 1.00 0.00 C ATOM 3 C GLN A 1 -4.930 1.344 8.848 1.00 0.00 C ATOM 4 O GLN A 1 -5.735 1.812 9.660 1.00 0.00 O ATOM 5 CB GLN A 1 -5.444 -1.057 8.367 1.00 0.00 C ATOM 6 CG GLN A 1 -4.923 -2.480 8.186 1.00 0.00 C ATOM 7 CD GLN A 1 -5.027 -3.316 9.451 1.00 0.00 C ATOM 8 OE1 GLN A 1 -3.971 -3.307 10.255 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -6.044 -3.964 9.698 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -3.868 -1.405 10.505 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.498 0.220 10.829 1.00 0.00 H new ATOM 0 H3 GLN A 1 -5.101 -0.326 10.950 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.478 -0.184 8.475 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.337 -1.086 8.992 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -5.747 -0.667 7.395 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -5.483 -2.967 7.388 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -3.881 -2.442 7.867 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.833 -3.942 9.051 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -6.098 -4.523 10.549 1.00 0.00 H new ATOM 20 N ASN A 2 -4.445 2.031 7.810 1.00 0.00 N ATOM 21 CA ASN A 2 -4.833 3.420 7.543 1.00 0.00 C ATOM 22 C ASN A 2 -5.477 3.578 6.174 1.00 0.00 C ATOM 23 O ASN A 2 -6.368 4.415 5.997 1.00 0.00 O ATOM 24 CB ASN A 2 -3.616 4.354 7.632 1.00 0.00 C ATOM 25 CG ASN A 2 -3.148 4.568 9.059 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.315 3.820 9.571 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.684 5.594 9.711 1.00 0.00 N ATOM 0 H ASN A 2 -3.781 1.647 7.138 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.564 3.692 8.305 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.799 3.937 7.044 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.868 5.317 7.188 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.408 5.787 10.674 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.371 6.189 9.249 1.00 0.00 H new ATOM 34 N CYS A 3 -5.022 2.768 5.208 1.00 0.00 N ATOM 35 CA CYS A 3 -5.510 2.846 3.825 1.00 0.00 C ATOM 36 C CYS A 3 -5.208 1.564 3.032 1.00 0.00 C ATOM 37 O CYS A 3 -4.449 0.702 3.486 1.00 0.00 O ATOM 38 CB CYS A 3 -4.849 4.073 3.165 1.00 0.00 C ATOM 39 SG CYS A 3 -4.517 3.949 1.376 1.00 0.00 S ATOM 0 H CYS A 3 -4.314 2.049 5.360 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.595 2.949 3.827 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.489 4.939 3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.906 4.269 3.675 1.00 0.00 H new ATOM 44 N GLY A 4 -5.821 1.467 1.839 1.00 0.00 N ATOM 45 CA GLY A 4 -5.621 0.328 0.955 1.00 0.00 C ATOM 46 C GLY A 4 -6.836 0.055 0.086 1.00 0.00 C ATOM 47 O GLY A 4 -7.107 0.806 -0.854 1.00 0.00 O ATOM 0 H GLY A 4 -6.460 2.173 1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.755 0.512 0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.396 -0.557 1.551 1.00 0.00 H new ATOM 51 N ARG A 5 -7.559 -1.025 0.400 1.00 0.00 N ATOM 52 CA ARG A 5 -8.764 -1.415 -0.350 1.00 0.00 C ATOM 53 C ARG A 5 -9.900 -1.775 0.601 1.00 0.00 C ATOM 54 O ARG A 5 -11.079 -1.686 0.246 1.00 0.00 O ATOM 55 CB ARG A 5 -8.487 -2.622 -1.257 1.00 0.00 C ATOM 56 CG ARG A 5 -7.317 -2.434 -2.207 1.00 0.00 C ATOM 57 CD ARG A 5 -7.245 -3.551 -3.239 1.00 0.00 C ATOM 58 NE ARG A 5 -8.260 -3.405 -4.291 1.00 0.00 N ATOM 59 CZ ARG A 5 -8.513 -4.315 -5.243 1.00 0.00 C ATOM 60 NH1 ARG A 5 -7.833 -5.460 -5.299 1.00 0.00 N ATOM 61 NH2 ARG A 5 -9.455 -4.076 -6.144 1.00 0.00 N ATOM 0 H ARG A 5 -7.331 -1.650 1.173 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.051 -0.560 -0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.296 -3.495 -0.633 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.383 -2.837 -1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.411 -1.474 -2.715 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.388 -2.403 -1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.254 -3.560 -3.692 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.377 -4.512 -2.741 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.813 -2.548 -4.298 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.106 -5.656 -4.610 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.039 -6.140 -6.030 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.983 -3.204 -6.111 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.652 -4.764 -6.871 1.00 0.00 H new ATOM 75 N GLN A 6 -9.517 -2.182 1.813 1.00 0.00 N ATOM 76 CA GLN A 6 -10.471 -2.596 2.857 1.00 0.00 C ATOM 77 C GLN A 6 -10.987 -1.413 3.679 1.00 0.00 C ATOM 78 O GLN A 6 -12.098 -1.464 4.215 1.00 0.00 O ATOM 79 CB GLN A 6 -9.825 -3.626 3.789 1.00 0.00 C ATOM 80 CG GLN A 6 -9.646 -5.001 3.161 1.00 0.00 C ATOM 81 CD GLN A 6 -9.007 -5.997 4.110 1.00 0.00 C ATOM 82 OE1 GLN A 6 -9.697 -6.694 4.852 1.00 0.00 O ATOM 83 NE2 GLN A 6 -7.681 -6.066 4.089 1.00 0.00 N ATOM 0 H GLN A 6 -8.541 -2.236 2.103 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.325 -3.041 2.347 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.851 -3.253 4.107 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.437 -3.724 4.686 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.617 -5.380 2.842 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.030 -4.910 2.266 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.149 -5.468 3.457 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.194 -6.717 4.705 1.00 0.00 H new ATOM 92 N ALA A 7 -10.175 -0.358 3.770 1.00 0.00 N ATOM 93 CA ALA A 7 -10.533 0.850 4.522 1.00 0.00 C ATOM 94 C ALA A 7 -11.320 1.846 3.653 1.00 0.00 C ATOM 95 O ALA A 7 -11.556 2.992 4.058 1.00 0.00 O ATOM 96 CB ALA A 7 -9.274 1.499 5.085 1.00 0.00 C ATOM 0 H ALA A 7 -9.257 -0.315 3.328 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.183 0.559 5.347 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.545 2.396 5.643 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.769 0.798 5.749 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.607 1.769 4.267 1.00 0.00 H new ATOM 102 N GLY A 8 -11.739 1.384 2.466 1.00 0.00 N ATOM 103 CA GLY A 8 -12.487 2.223 1.539 1.00 0.00 C ATOM 104 C GLY A 8 -11.595 2.872 0.492 1.00 0.00 C ATOM 105 O GLY A 8 -11.979 3.874 -0.118 1.00 0.00 O ATOM 0 H GLY A 8 -11.570 0.435 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.247 1.621 1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.010 2.999 2.098 1.00 0.00 H new ATOM 109 N ASN A 9 -10.395 2.285 0.284 1.00 0.00 N ATOM 110 CA ASN A 9 -9.389 2.774 -0.687 1.00 0.00 C ATOM 111 C ASN A 9 -9.047 4.261 -0.440 1.00 0.00 C ATOM 112 O ASN A 9 -9.106 5.099 -1.350 1.00 0.00 O ATOM 113 CB ASN A 9 -9.865 2.537 -2.138 1.00 0.00 C ATOM 114 CG ASN A 9 -8.717 2.458 -3.131 1.00 0.00 C ATOM 115 OD1 ASN A 9 -8.289 3.472 -3.682 1.00 0.00 O ATOM 116 ND2 ASN A 9 -8.216 1.251 -3.363 1.00 0.00 N ATOM 0 H ASN A 9 -10.095 1.451 0.789 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.473 2.202 -0.539 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.440 1.612 -2.180 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -10.537 3.343 -2.431 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.445 1.137 -4.021 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.602 0.438 -2.883 1.00 0.00 H new ATOM 123 N ARG A 10 -8.686 4.561 0.813 1.00 0.00 N ATOM 124 CA ARG A 10 -8.335 5.921 1.239 1.00 0.00 C ATOM 125 C ARG A 10 -6.845 6.214 0.973 1.00 0.00 C ATOM 126 O ARG A 10 -6.252 5.622 0.070 1.00 0.00 O ATOM 127 CB ARG A 10 -8.677 6.088 2.732 1.00 0.00 C ATOM 128 CG ARG A 10 -10.168 6.218 3.011 1.00 0.00 C ATOM 129 CD ARG A 10 -10.444 6.388 4.496 1.00 0.00 C ATOM 130 NE ARG A 10 -11.879 6.518 4.778 1.00 0.00 N ATOM 131 CZ ARG A 10 -12.402 6.710 5.997 1.00 0.00 C ATOM 132 NH1 ARG A 10 -11.625 6.798 7.075 1.00 0.00 N ATOM 133 NH2 ARG A 10 -13.718 6.815 6.135 1.00 0.00 N ATOM 0 H ARG A 10 -8.629 3.869 1.560 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.914 6.640 0.659 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.287 5.231 3.282 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.167 6.972 3.115 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.568 7.073 2.465 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.687 5.333 2.642 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.044 5.532 5.039 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.921 7.271 4.863 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.524 6.458 3.990 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.612 6.719 6.982 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.043 6.944 7.994 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.323 6.749 5.317 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.124 6.961 7.059 1.00 0.00 H new ATOM 147 N ALA A 11 -6.267 7.162 1.733 1.00 0.00 N ATOM 148 CA ALA A 11 -4.854 7.534 1.608 1.00 0.00 C ATOM 149 C ALA A 11 -4.253 7.791 2.987 1.00 0.00 C ATOM 150 O ALA A 11 -4.925 8.346 3.861 1.00 0.00 O ATOM 151 CB ALA A 11 -4.697 8.765 0.727 1.00 0.00 C ATOM 0 H ALA A 11 -6.769 7.688 2.448 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.321 6.707 1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.641 9.023 0.648 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.095 8.555 -0.266 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.243 9.600 1.167 1.00 0.00 H new ATOM 157 N CYS A 12 -2.988 7.388 3.180 1.00 0.00 N ATOM 158 CA CYS A 12 -2.304 7.579 4.466 1.00 0.00 C ATOM 159 C CYS A 12 -1.653 8.969 4.548 1.00 0.00 C ATOM 160 O CYS A 12 -2.253 9.905 5.083 1.00 0.00 O ATOM 161 CB CYS A 12 -1.279 6.455 4.699 1.00 0.00 C ATOM 162 SG CYS A 12 -2.009 4.785 4.709 1.00 0.00 S ATOM 0 H CYS A 12 -2.421 6.930 2.466 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.046 7.527 5.263 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.517 6.504 3.921 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.775 6.627 5.650 1.00 0.00 H new ATOM 167 N ALA A 13 -0.428 9.093 4.007 1.00 0.00 N ATOM 168 CA ALA A 13 0.347 10.359 3.975 1.00 0.00 C ATOM 169 C ALA A 13 0.504 11.036 5.357 1.00 0.00 C ATOM 170 O ALA A 13 0.717 12.252 5.442 1.00 0.00 O ATOM 171 CB ALA A 13 -0.258 11.329 2.958 1.00 0.00 C ATOM 0 H ALA A 13 0.063 8.311 3.573 1.00 0.00 H new ATOM 0 HA ALA A 13 1.356 10.088 3.665 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.321 12.252 2.946 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.238 10.876 1.967 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.289 11.551 3.235 1.00 0.00 H new ATOM 177 N ASN A 14 0.424 10.240 6.431 1.00 0.00 N ATOM 178 CA ASN A 14 0.566 10.762 7.793 1.00 0.00 C ATOM 179 C ASN A 14 1.978 10.518 8.322 1.00 0.00 C ATOM 180 O ASN A 14 2.692 11.461 8.675 1.00 0.00 O ATOM 181 CB ASN A 14 -0.481 10.138 8.730 1.00 0.00 C ATOM 182 CG ASN A 14 -1.884 10.649 8.461 1.00 0.00 C ATOM 183 OD1 ASN A 14 -2.634 10.058 7.683 1.00 0.00 O ATOM 184 ND2 ASN A 14 -2.245 11.752 9.104 1.00 0.00 N ATOM 0 H ASN A 14 0.262 9.234 6.382 1.00 0.00 H new ATOM 0 HA ASN A 14 0.395 11.838 7.762 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.465 9.054 8.616 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.212 10.354 9.764 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.176 12.143 8.963 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.591 12.209 9.740 1.00 0.00 H new ATOM 191 N GLN A 15 2.361 9.240 8.369 1.00 0.00 N ATOM 192 CA GLN A 15 3.688 8.810 8.841 1.00 0.00 C ATOM 193 C GLN A 15 4.115 7.518 8.146 1.00 0.00 C ATOM 194 O GLN A 15 5.308 7.269 7.953 1.00 0.00 O ATOM 195 CB GLN A 15 3.697 8.599 10.364 1.00 0.00 C ATOM 196 CG GLN A 15 3.734 9.892 11.165 1.00 0.00 C ATOM 197 CD GLN A 15 3.740 9.650 12.662 1.00 0.00 C ATOM 198 OE1 GLN A 15 2.687 9.575 13.294 1.00 0.00 O ATOM 199 NE2 GLN A 15 4.931 9.527 13.237 1.00 0.00 N ATOM 0 H GLN A 15 1.760 8.468 8.081 1.00 0.00 H new ATOM 0 HA GLN A 15 4.394 9.603 8.594 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.810 8.033 10.648 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.562 7.992 10.632 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.622 10.461 10.889 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.870 10.503 10.903 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.779 9.596 12.674 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.998 9.363 14.242 1.00 0.00 H new ATOM 208 N LEU A 16 3.120 6.709 7.779 1.00 0.00 N ATOM 209 CA LEU A 16 3.340 5.427 7.104 1.00 0.00 C ATOM 210 C LEU A 16 2.803 5.479 5.666 1.00 0.00 C ATOM 211 O LEU A 16 2.545 6.568 5.142 1.00 0.00 O ATOM 212 CB LEU A 16 2.697 4.259 7.902 1.00 0.00 C ATOM 213 CG LEU A 16 1.281 4.501 8.475 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.578 3.182 8.749 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.328 5.323 9.761 1.00 0.00 C ATOM 0 H LEU A 16 2.136 6.924 7.941 1.00 0.00 H new ATOM 0 HA LEU A 16 4.413 5.243 7.059 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.655 3.386 7.251 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.360 4.008 8.730 1.00 0.00 H new ATOM 0 HG LEU A 16 0.724 5.061 7.724 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.416 3.376 9.152 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.490 2.617 7.821 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.155 2.605 9.471 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.315 5.473 10.134 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.916 4.793 10.510 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.787 6.291 9.558 1.00 0.00 H new ATOM 227 N CYS A 17 2.639 4.303 5.031 1.00 0.00 N ATOM 228 CA CYS A 17 2.161 4.235 3.645 1.00 0.00 C ATOM 229 C CYS A 17 1.358 2.978 3.354 1.00 0.00 C ATOM 230 O CYS A 17 1.659 1.895 3.861 1.00 0.00 O ATOM 231 CB CYS A 17 3.337 4.319 2.663 1.00 0.00 C ATOM 232 SG CYS A 17 4.880 3.569 3.282 1.00 0.00 S ATOM 0 H CYS A 17 2.830 3.395 5.456 1.00 0.00 H new ATOM 0 HA CYS A 17 1.498 5.090 3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.055 3.827 1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.524 5.366 2.426 1.00 0.00 H new ATOM 237 N CYS A 18 0.334 3.154 2.513 1.00 0.00 N ATOM 238 CA CYS A 18 -0.556 2.059 2.114 1.00 0.00 C ATOM 239 C CYS A 18 -0.360 1.624 0.666 1.00 0.00 C ATOM 240 O CYS A 18 0.142 2.381 -0.168 1.00 0.00 O ATOM 241 CB CYS A 18 -2.011 2.488 2.298 1.00 0.00 C ATOM 242 SG CYS A 18 -2.492 3.923 1.278 1.00 0.00 S ATOM 0 H CYS A 18 0.100 4.053 2.092 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.308 1.210 2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.661 1.647 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.179 2.728 3.348 1.00 0.00 H new ATOM 247 N SER A 19 -0.775 0.379 0.401 1.00 0.00 N ATOM 248 CA SER A 19 -0.717 -0.214 -0.936 1.00 0.00 C ATOM 249 C SER A 19 -2.133 -0.594 -1.391 1.00 0.00 C ATOM 250 O SER A 19 -3.088 -0.474 -0.616 1.00 0.00 O ATOM 251 CB SER A 19 0.195 -1.454 -0.932 1.00 0.00 C ATOM 252 OG SER A 19 -0.199 -2.372 0.073 1.00 0.00 O ATOM 0 H SER A 19 -1.161 -0.244 1.110 1.00 0.00 H new ATOM 0 HA SER A 19 -0.302 0.514 -1.632 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.159 -1.939 -1.907 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.228 -1.149 -0.766 1.00 0.00 H new ATOM 0 HG SER A 19 0.333 -3.191 -0.005 1.00 0.00 H new ATOM 258 N GLN A 20 -2.268 -1.053 -2.646 1.00 0.00 N ATOM 259 CA GLN A 20 -3.569 -1.461 -3.191 1.00 0.00 C ATOM 260 C GLN A 20 -3.945 -2.862 -2.669 1.00 0.00 C ATOM 261 O GLN A 20 -3.926 -3.855 -3.409 1.00 0.00 O ATOM 262 CB GLN A 20 -3.530 -1.425 -4.728 1.00 0.00 C ATOM 263 CG GLN A 20 -4.866 -1.078 -5.372 1.00 0.00 C ATOM 264 CD GLN A 20 -4.788 -1.030 -6.885 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.000 -2.036 -7.562 1.00 0.00 O ATOM 266 NE2 GLN A 20 -4.484 0.144 -7.424 1.00 0.00 N ATOM 0 H GLN A 20 -1.491 -1.150 -3.300 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.337 -0.762 -2.858 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.785 -0.696 -5.046 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.202 -2.397 -5.096 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.612 -1.815 -5.073 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.205 -0.112 -4.998 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.316 0.952 -6.825 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.418 0.238 -8.438 1.00 0.00 H new ATOM 275 N TYR A 21 -4.269 -2.918 -1.366 1.00 0.00 N ATOM 276 CA TYR A 21 -4.629 -4.169 -0.687 1.00 0.00 C ATOM 277 C TYR A 21 -5.614 -3.908 0.458 1.00 0.00 C ATOM 278 O TYR A 21 -6.724 -4.447 0.475 1.00 0.00 O ATOM 279 CB TYR A 21 -3.343 -4.871 -0.168 1.00 0.00 C ATOM 280 CG TYR A 21 -3.566 -5.974 0.857 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.877 -7.265 0.460 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.461 -5.713 2.219 1.00 0.00 C ATOM 283 CE1 TYR A 21 -4.078 -8.269 1.387 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.661 -6.712 3.154 1.00 0.00 C ATOM 285 CZ TYR A 21 -3.969 -7.988 2.732 1.00 0.00 C ATOM 286 OH TYR A 21 -4.169 -8.986 3.659 1.00 0.00 O ATOM 0 H TYR A 21 -4.288 -2.099 -0.758 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.125 -4.827 -1.400 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.812 -5.294 -1.021 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.691 -4.117 0.272 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.964 -7.490 -0.593 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.219 -4.714 2.552 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.319 -9.269 1.060 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.576 -6.494 4.208 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.054 -8.622 4.562 1.00 0.00 H new ATOM 296 N GLY A 22 -5.178 -3.079 1.399 1.00 0.00 N ATOM 297 CA GLY A 22 -5.972 -2.753 2.576 1.00 0.00 C ATOM 298 C GLY A 22 -5.113 -2.636 3.822 1.00 0.00 C ATOM 299 O GLY A 22 -5.623 -2.766 4.939 1.00 0.00 O ATOM 0 H GLY A 22 -4.269 -2.617 1.368 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.500 -1.814 2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.729 -3.522 2.728 1.00 0.00 H new ATOM 303 N PHE A 23 -3.805 -2.390 3.628 1.00 0.00 N ATOM 304 CA PHE A 23 -2.869 -2.272 4.744 1.00 0.00 C ATOM 305 C PHE A 23 -1.894 -1.102 4.565 1.00 0.00 C ATOM 306 O PHE A 23 -1.290 -0.935 3.497 1.00 0.00 O ATOM 307 CB PHE A 23 -2.061 -3.575 4.912 1.00 0.00 C ATOM 308 CG PHE A 23 -1.566 -3.854 6.320 1.00 0.00 C ATOM 309 CD1 PHE A 23 -0.707 -2.976 6.978 1.00 0.00 C ATOM 310 CD2 PHE A 23 -1.964 -5.006 6.982 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.266 -3.245 8.260 1.00 0.00 C ATOM 312 CE2 PHE A 23 -1.521 -5.278 8.263 1.00 0.00 C ATOM 313 CZ PHE A 23 -0.674 -4.396 8.902 1.00 0.00 C ATOM 0 H PHE A 23 -3.380 -2.270 2.709 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.468 -2.084 5.635 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.681 -4.412 4.590 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.201 -3.539 4.243 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.382 -2.074 6.480 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.629 -5.700 6.490 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.398 -2.554 8.759 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.838 -6.181 8.764 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.331 -4.606 9.904 1.00 0.00 H new ATOM 323 N CYS A 24 -1.796 -0.278 5.618 1.00 0.00 N ATOM 324 CA CYS A 24 -0.857 0.839 5.674 1.00 0.00 C ATOM 325 C CYS A 24 0.255 0.523 6.681 1.00 0.00 C ATOM 326 O CYS A 24 0.014 -0.172 7.672 1.00 0.00 O ATOM 327 CB CYS A 24 -1.586 2.112 6.087 1.00 0.00 C ATOM 328 SG CYS A 24 -0.676 3.656 5.745 1.00 0.00 S ATOM 0 H CYS A 24 -2.370 -0.372 6.456 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.418 0.989 4.688 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.545 2.149 5.570 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.801 2.062 7.154 1.00 0.00 H new ATOM 333 N GLY A 25 1.462 1.044 6.429 1.00 0.00 N ATOM 334 CA GLY A 25 2.594 0.796 7.317 1.00 0.00 C ATOM 335 C GLY A 25 3.928 1.143 6.681 1.00 0.00 C ATOM 336 O GLY A 25 4.069 2.214 6.085 1.00 0.00 O ATOM 0 H GLY A 25 1.675 1.634 5.624 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.469 1.379 8.229 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.598 -0.254 7.608 1.00 0.00 H new ATOM 340 N SER A 26 4.909 0.236 6.805 1.00 0.00 N ATOM 341 CA SER A 26 6.253 0.458 6.248 1.00 0.00 C ATOM 342 C SER A 26 6.844 -0.802 5.609 1.00 0.00 C ATOM 343 O SER A 26 7.778 -0.710 4.808 1.00 0.00 O ATOM 344 CB SER A 26 7.199 0.948 7.340 1.00 0.00 C ATOM 345 OG SER A 26 6.800 2.214 7.837 1.00 0.00 O ATOM 0 H SER A 26 4.797 -0.657 7.285 1.00 0.00 H new ATOM 0 HA SER A 26 6.146 1.211 5.467 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.222 0.225 8.156 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.212 1.013 6.944 1.00 0.00 H new ATOM 0 HG SER A 26 7.423 2.502 8.536 1.00 0.00 H new ATOM 351 N THR A 27 6.296 -1.971 5.966 1.00 0.00 N ATOM 352 CA THR A 27 6.767 -3.269 5.447 1.00 0.00 C ATOM 353 C THR A 27 6.633 -3.344 3.909 1.00 0.00 C ATOM 354 O THR A 27 5.917 -2.542 3.301 1.00 0.00 O ATOM 355 CB THR A 27 5.989 -4.432 6.120 1.00 0.00 C ATOM 356 OG1 THR A 27 5.848 -4.173 7.523 1.00 0.00 O ATOM 357 CG2 THR A 27 6.680 -5.782 5.943 1.00 0.00 C ATOM 0 H THR A 27 5.517 -2.047 6.620 1.00 0.00 H new ATOM 0 HA THR A 27 7.825 -3.365 5.692 1.00 0.00 H new ATOM 0 HB THR A 27 5.016 -4.484 5.632 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.897 -4.113 7.751 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.093 -6.558 6.433 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.767 -6.009 4.881 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.674 -5.743 6.389 1.00 0.00 H new ATOM 365 N SER A 28 7.330 -4.318 3.305 1.00 0.00 N ATOM 366 CA SER A 28 7.337 -4.516 1.850 1.00 0.00 C ATOM 367 C SER A 28 6.087 -5.268 1.360 1.00 0.00 C ATOM 368 O SER A 28 6.171 -6.291 0.668 1.00 0.00 O ATOM 369 CB SER A 28 8.612 -5.261 1.456 1.00 0.00 C ATOM 370 OG SER A 28 8.792 -5.276 0.050 1.00 0.00 O ATOM 0 H SER A 28 7.905 -4.990 3.813 1.00 0.00 H new ATOM 0 HA SER A 28 7.317 -3.538 1.368 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.472 -4.787 1.929 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.567 -6.284 1.829 1.00 0.00 H new ATOM 0 HG SER A 28 8.049 -5.758 -0.370 1.00 0.00 H new ATOM 376 N GLU A 29 4.927 -4.729 1.733 1.00 0.00 N ATOM 377 CA GLU A 29 3.620 -5.277 1.354 1.00 0.00 C ATOM 378 C GLU A 29 2.635 -4.127 1.239 1.00 0.00 C ATOM 379 O GLU A 29 1.816 -4.074 0.319 1.00 0.00 O ATOM 380 CB GLU A 29 3.115 -6.313 2.379 1.00 0.00 C ATOM 381 CG GLU A 29 3.858 -7.646 2.346 1.00 0.00 C ATOM 382 CD GLU A 29 3.412 -8.546 1.205 1.00 0.00 C ATOM 383 OE1 GLU A 29 2.471 -9.342 1.410 1.00 0.00 O ATOM 384 OE2 GLU A 29 4.003 -8.452 0.109 1.00 0.00 O ATOM 0 H GLU A 29 4.865 -3.892 2.312 1.00 0.00 H new ATOM 0 HA GLU A 29 3.716 -5.794 0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.200 -5.888 3.379 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.056 -6.497 2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.928 -7.457 2.256 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.704 -8.165 3.292 1.00 0.00 H new ATOM 391 N TYR A 30 2.745 -3.211 2.203 1.00 0.00 N ATOM 392 CA TYR A 30 1.930 -2.001 2.264 1.00 0.00 C ATOM 393 C TYR A 30 2.646 -0.869 1.536 1.00 0.00 C ATOM 394 O TYR A 30 2.014 0.015 0.959 1.00 0.00 O ATOM 395 CB TYR A 30 1.651 -1.575 3.716 1.00 0.00 C ATOM 396 CG TYR A 30 1.996 -2.601 4.799 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.502 -3.909 4.765 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.797 -2.240 5.871 1.00 0.00 C ATOM 399 CE1 TYR A 30 1.801 -4.812 5.767 1.00 0.00 C ATOM 400 CE2 TYR A 30 3.101 -3.139 6.874 1.00 0.00 C ATOM 401 CZ TYR A 30 2.599 -4.422 6.819 1.00 0.00 C ATOM 402 OH TYR A 30 2.900 -5.317 7.820 1.00 0.00 O ATOM 0 H TYR A 30 3.411 -3.292 2.971 1.00 0.00 H new ATOM 0 HA TYR A 30 0.975 -2.216 1.785 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.210 -0.662 3.919 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.593 -1.327 3.803 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.876 -4.219 3.941 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.191 -1.236 5.923 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.411 -5.818 5.725 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.730 -2.838 7.699 1.00 0.00 H new ATOM 0 HH TYR A 30 2.911 -6.226 7.454 1.00 0.00 H new ATOM 412 N CYS A 31 3.976 -0.914 1.588 1.00 0.00 N ATOM 413 CA CYS A 31 4.815 0.067 0.922 1.00 0.00 C ATOM 414 C CYS A 31 5.792 -0.657 0.001 1.00 0.00 C ATOM 415 O CYS A 31 6.923 -0.979 0.390 1.00 0.00 O ATOM 416 CB CYS A 31 5.554 0.943 1.940 1.00 0.00 C ATOM 417 SG CYS A 31 4.494 1.578 3.277 1.00 0.00 S ATOM 0 H CYS A 31 4.496 -1.631 2.093 1.00 0.00 H new ATOM 0 HA CYS A 31 4.189 0.731 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.368 0.365 2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.007 1.786 1.418 1.00 0.00 H new ATOM 422 N SER A 32 5.329 -0.936 -1.224 1.00 0.00 N ATOM 423 CA SER A 32 6.133 -1.653 -2.218 1.00 0.00 C ATOM 424 C SER A 32 7.192 -0.768 -2.871 1.00 0.00 C ATOM 425 O SER A 32 6.922 0.378 -3.241 1.00 0.00 O ATOM 426 CB SER A 32 5.228 -2.244 -3.291 1.00 0.00 C ATOM 427 OG SER A 32 4.582 -3.418 -2.831 1.00 0.00 O ATOM 0 H SER A 32 4.399 -0.674 -1.550 1.00 0.00 H new ATOM 0 HA SER A 32 6.657 -2.448 -1.688 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.481 -1.507 -3.586 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.816 -2.474 -4.179 1.00 0.00 H new ATOM 0 HG SER A 32 3.792 -3.594 -3.383 1.00 0.00 H new ATOM 433 N ARG A 33 8.398 -1.327 -3.001 1.00 0.00 N ATOM 434 CA ARG A 33 9.531 -0.635 -3.618 1.00 0.00 C ATOM 435 C ARG A 33 9.795 -1.211 -5.014 1.00 0.00 C ATOM 436 O ARG A 33 10.269 -0.504 -5.907 1.00 0.00 O ATOM 437 CB ARG A 33 10.788 -0.781 -2.716 1.00 0.00 C ATOM 438 CG ARG A 33 11.880 0.297 -2.867 1.00 0.00 C ATOM 439 CD ARG A 33 12.714 0.114 -4.131 1.00 0.00 C ATOM 440 NE ARG A 33 13.765 1.131 -4.249 1.00 0.00 N ATOM 441 CZ ARG A 33 14.750 1.110 -5.159 1.00 0.00 C ATOM 442 NH1 ARG A 33 14.843 0.124 -6.050 1.00 0.00 N ATOM 443 NH2 ARG A 33 15.648 2.085 -5.174 1.00 0.00 N ATOM 0 H ARG A 33 8.616 -2.271 -2.682 1.00 0.00 H new ATOM 0 HA ARG A 33 9.298 0.425 -3.721 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.461 -0.790 -1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.239 -1.753 -2.917 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.413 1.282 -2.884 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.535 0.269 -1.997 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.168 -0.877 -4.125 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.064 0.162 -5.004 1.00 0.00 H new ATOM 0 HE ARG A 33 13.745 1.910 -3.591 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.158 -0.632 -6.048 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.599 0.125 -6.735 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.587 2.845 -4.496 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.400 2.075 -5.863 1.00 0.00 H new ATOM 457 N ALA A 34 9.477 -2.498 -5.176 1.00 0.00 N ATOM 458 CA ALA A 34 9.658 -3.203 -6.447 1.00 0.00 C ATOM 459 C ALA A 34 8.320 -3.488 -7.126 1.00 0.00 C ATOM 460 O ALA A 34 8.246 -3.568 -8.355 1.00 0.00 O ATOM 461 CB ALA A 34 10.427 -4.497 -6.226 1.00 0.00 C ATOM 0 H ALA A 34 9.088 -3.078 -4.433 1.00 0.00 H new ATOM 0 HA ALA A 34 10.233 -2.556 -7.109 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.555 -5.011 -7.178 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.405 -4.271 -5.802 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.873 -5.137 -5.539 1.00 0.00 H new ATOM 467 N ASN A 35 7.270 -3.637 -6.311 1.00 0.00 N ATOM 468 CA ASN A 35 5.917 -3.910 -6.811 1.00 0.00 C ATOM 469 C ASN A 35 5.114 -2.616 -7.000 1.00 0.00 C ATOM 470 O ASN A 35 4.089 -2.614 -7.687 1.00 0.00 O ATOM 471 CB ASN A 35 5.176 -4.867 -5.867 1.00 0.00 C ATOM 472 CG ASN A 35 5.689 -6.290 -5.964 1.00 0.00 C ATOM 473 OD1 ASN A 35 6.607 -6.682 -5.245 1.00 0.00 O ATOM 474 ND2 ASN A 35 5.095 -7.073 -6.858 1.00 0.00 N ATOM 0 H ASN A 35 7.332 -3.573 -5.295 1.00 0.00 H new ATOM 0 HA ASN A 35 6.016 -4.386 -7.787 1.00 0.00 H new ATOM 0 HB2 ASN A 35 5.282 -4.515 -4.841 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.111 -4.851 -6.101 1.00 0.00 H new ATOM 0 HD21 ASN A 35 5.397 -8.041 -6.969 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.337 -6.706 -7.434 1.00 0.00 H new ATOM 481 N GLY A 36 5.593 -1.522 -6.384 1.00 0.00 N ATOM 482 CA GLY A 36 4.931 -0.226 -6.499 1.00 0.00 C ATOM 483 C GLY A 36 3.947 0.046 -5.375 1.00 0.00 C ATOM 484 O GLY A 36 2.907 -0.612 -5.285 1.00 0.00 O ATOM 0 H GLY A 36 6.433 -1.516 -5.805 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.686 0.560 -6.510 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.406 -0.177 -7.453 1.00 0.00 H new ATOM 488 N CYS A 37 4.283 1.022 -4.517 1.00 0.00 N ATOM 489 CA CYS A 37 3.425 1.406 -3.387 1.00 0.00 C ATOM 490 C CYS A 37 2.402 2.467 -3.820 1.00 0.00 C ATOM 491 O CYS A 37 2.495 2.996 -4.934 1.00 0.00 O ATOM 492 CB CYS A 37 4.281 1.890 -2.204 1.00 0.00 C ATOM 493 SG CYS A 37 5.680 2.960 -2.661 1.00 0.00 S ATOM 0 H CYS A 37 5.146 1.561 -4.586 1.00 0.00 H new ATOM 0 HA CYS A 37 2.867 0.530 -3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.640 2.431 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.666 1.020 -1.672 1.00 0.00 H new ATOM 498 N GLN A 38 1.433 2.782 -2.945 1.00 0.00 N ATOM 499 CA GLN A 38 0.376 3.738 -3.291 1.00 0.00 C ATOM 500 C GLN A 38 0.520 5.087 -2.573 1.00 0.00 C ATOM 501 O GLN A 38 0.696 6.117 -3.230 1.00 0.00 O ATOM 502 CB GLN A 38 -0.998 3.109 -3.005 1.00 0.00 C ATOM 503 CG GLN A 38 -1.217 1.771 -3.710 1.00 0.00 C ATOM 504 CD GLN A 38 -1.801 1.929 -5.102 1.00 0.00 C ATOM 505 OE1 GLN A 38 -3.125 1.933 -5.190 1.00 0.00 O flip ATOM 506 NE2 GLN A 38 -1.069 2.047 -6.084 1.00 0.00 N flip ATOM 0 H GLN A 38 1.362 2.393 -2.005 1.00 0.00 H new ATOM 0 HA GLN A 38 0.470 3.956 -4.355 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.106 2.966 -1.930 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.778 3.805 -3.314 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.267 1.241 -3.777 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.884 1.154 -3.109 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.056 2.038 -5.969 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.476 2.153 -7.013 1.00 0.00 H new ATOM 515 N SER A 39 0.445 5.081 -1.232 1.00 0.00 N ATOM 516 CA SER A 39 0.543 6.309 -0.430 1.00 0.00 C ATOM 517 C SER A 39 1.991 6.801 -0.290 1.00 0.00 C ATOM 518 O SER A 39 2.887 6.329 -0.995 1.00 0.00 O ATOM 519 CB SER A 39 -0.057 6.058 0.954 1.00 0.00 C ATOM 520 OG SER A 39 -0.431 7.274 1.579 1.00 0.00 O ATOM 0 H SER A 39 0.316 4.234 -0.679 1.00 0.00 H new ATOM 0 HA SER A 39 -0.013 7.090 -0.948 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.929 5.410 0.863 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.667 5.533 1.577 1.00 0.00 H new ATOM 0 HG SER A 39 -1.206 7.655 1.116 1.00 0.00 H new ATOM 526 N ASN A 40 2.192 7.762 0.631 1.00 0.00 N ATOM 527 CA ASN A 40 3.504 8.351 0.914 1.00 0.00 C ATOM 528 C ASN A 40 4.460 7.299 1.496 1.00 0.00 C ATOM 529 O ASN A 40 4.577 7.136 2.719 1.00 0.00 O ATOM 530 CB ASN A 40 3.323 9.521 1.883 1.00 0.00 C ATOM 531 CG ASN A 40 4.444 10.543 1.799 1.00 0.00 C ATOM 532 OD1 ASN A 40 4.372 11.497 1.024 1.00 0.00 O ATOM 533 ND2 ASN A 40 5.487 10.345 2.597 1.00 0.00 N ATOM 0 H ASN A 40 1.440 8.151 1.201 1.00 0.00 H new ATOM 0 HA ASN A 40 3.947 8.715 -0.013 1.00 0.00 H new ATOM 0 HB2 ASN A 40 2.373 10.014 1.675 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.266 9.136 2.901 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.271 10.998 2.583 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.504 9.540 3.224 1.00 0.00 H new ATOM 540 N CYS A 41 5.113 6.578 0.592 1.00 0.00 N ATOM 541 CA CYS A 41 6.044 5.518 0.958 1.00 0.00 C ATOM 542 C CYS A 41 7.493 5.961 0.767 1.00 0.00 C ATOM 543 O CYS A 41 8.271 6.010 1.725 1.00 0.00 O ATOM 544 CB CYS A 41 5.742 4.269 0.115 1.00 0.00 C ATOM 545 SG CYS A 41 5.331 4.666 -1.624 1.00 0.00 S ATOM 0 H CYS A 41 5.012 6.712 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 41 5.914 5.284 2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.606 3.605 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.911 3.726 0.565 1.00 0.00 H new ATOM 550 N ARG A 42 7.831 6.278 -0.479 1.00 0.00 N ATOM 551 CA ARG A 42 9.180 6.723 -0.852 1.00 0.00 C ATOM 552 C ARG A 42 9.293 8.247 -0.839 1.00 0.00 C ATOM 553 O ARG A 42 10.356 8.795 -0.530 1.00 0.00 O ATOM 554 CB ARG A 42 9.556 6.186 -2.239 1.00 0.00 C ATOM 555 CG ARG A 42 9.767 4.677 -2.283 1.00 0.00 C ATOM 556 CD ARG A 42 9.933 4.169 -3.710 1.00 0.00 C ATOM 557 NE ARG A 42 8.669 4.183 -4.458 1.00 0.00 N ATOM 558 CZ ARG A 42 8.513 3.708 -5.702 1.00 0.00 C ATOM 559 NH1 ARG A 42 9.533 3.171 -6.369 1.00 0.00 N ATOM 560 NH2 ARG A 42 7.322 3.772 -6.283 1.00 0.00 N ATOM 0 H ARG A 42 7.180 6.235 -1.263 1.00 0.00 H new ATOM 0 HA ARG A 42 9.873 6.325 -0.110 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.771 6.454 -2.946 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.468 6.680 -2.574 1.00 0.00 H new ATOM 0 HG2 ARG A 42 10.650 4.417 -1.700 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.918 4.178 -1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.667 4.785 -4.230 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.328 3.153 -3.688 1.00 0.00 H new ATOM 0 HE ARG A 42 7.851 4.583 -3.998 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.454 3.115 -5.934 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.393 2.815 -7.315 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.532 4.181 -5.783 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.196 3.413 -7.229 1.00 0.00 H new ATOM 574 N GLY A 43 8.189 8.915 -1.176 1.00 0.00 N ATOM 575 CA GLY A 43 8.155 10.370 -1.208 1.00 0.00 C ATOM 576 C GLY A 43 6.748 10.917 -1.356 1.00 0.00 C ATOM 577 O GLY A 43 6.594 12.002 -1.954 1.00 0.00 O ATOM 578 OXT GLY A 43 5.800 10.260 -0.875 1.00 0.00 O ATOM 0 H GLY A 43 7.308 8.468 -1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.598 10.760 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.768 10.726 -2.036 1.00 0.00 H new TER 582 GLY A 43