USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=12 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 127:sc= 1.13 USER MOD Set 1.2: A 30 TYR OH : rot 128:sc= 1.76 USER MOD Single : A 1 GLN :FLIP amide:sc= 1.04 F(o=-0.23,f=1) USER MOD Single : A 1 GLN N :NH3+ -174:sc= 0 (180deg=-0.0235) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.81! C(o=-3.1!,f=-1.8!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) 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 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.545 F(o=-1.3!,f=-0.54) USER MOD Single : A 39 SER OG : rot -80:sc= -1.42! USER MOD Single : A 40 ASN : amide:sc= 0.27 X(o=0.27,f=0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.590 -0.790 10.442 1.00 0.00 N ATOM 2 CA GLN A 1 -4.861 -0.403 9.033 1.00 0.00 C ATOM 3 C GLN A 1 -5.156 1.089 8.925 1.00 0.00 C ATOM 4 O GLN A 1 -5.953 1.628 9.699 1.00 0.00 O ATOM 5 CB GLN A 1 -6.043 -1.205 8.475 1.00 0.00 C ATOM 6 CG GLN A 1 -5.713 -2.660 8.182 1.00 0.00 C ATOM 7 CD GLN A 1 -6.934 -3.466 7.782 1.00 0.00 C ATOM 8 OE1 GLN A 1 -7.600 -4.058 8.765 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -7.273 -3.555 6.602 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -4.293 -1.786 10.477 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.834 -0.189 10.828 1.00 0.00 H new ATOM 0 H3 GLN A 1 -5.453 -0.666 11.008 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.969 -0.626 8.447 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.866 -1.165 9.188 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -6.392 -0.730 7.558 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.973 -2.707 7.383 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -5.258 -3.110 9.064 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.731 -3.083 5.879 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -8.096 -4.101 6.348 1.00 0.00 H new ATOM 20 N ASN A 2 -4.504 1.743 7.960 1.00 0.00 N ATOM 21 CA ASN A 2 -4.684 3.180 7.731 1.00 0.00 C ATOM 22 C ASN A 2 -5.424 3.452 6.427 1.00 0.00 C ATOM 23 O ASN A 2 -6.104 4.475 6.299 1.00 0.00 O ATOM 24 CB ASN A 2 -3.330 3.907 7.705 1.00 0.00 C ATOM 25 CG ASN A 2 -3.041 4.633 9.004 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.487 3.916 9.975 1.00 0.00 O flip ATOM 27 ND2 ASN A 2 -3.320 5.825 9.137 1.00 0.00 N flip ATOM 0 H ASN A 2 -3.844 1.298 7.322 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.283 3.560 8.559 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.537 3.185 7.511 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.320 4.622 6.882 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.745 6.339 8.365 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.126 6.299 10.019 1.00 0.00 H new ATOM 34 N CYS A 3 -5.289 2.531 5.460 1.00 0.00 N ATOM 35 CA CYS A 3 -5.910 2.682 4.137 1.00 0.00 C ATOM 36 C CYS A 3 -5.873 1.363 3.344 1.00 0.00 C ATOM 37 O CYS A 3 -5.386 0.341 3.838 1.00 0.00 O ATOM 38 CB CYS A 3 -5.171 3.810 3.388 1.00 0.00 C ATOM 39 SG CYS A 3 -5.242 3.764 1.568 1.00 0.00 S ATOM 0 H CYS A 3 -4.753 1.671 5.572 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.962 2.942 4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.579 4.764 3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.123 3.789 3.689 1.00 0.00 H new ATOM 44 N GLY A 4 -6.399 1.413 2.110 1.00 0.00 N ATOM 45 CA GLY A 4 -6.435 0.254 1.235 1.00 0.00 C ATOM 46 C GLY A 4 -7.741 0.160 0.476 1.00 0.00 C ATOM 47 O GLY A 4 -8.274 1.183 0.035 1.00 0.00 O ATOM 0 H GLY A 4 -6.805 2.255 1.703 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.607 0.307 0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.292 -0.651 1.825 1.00 0.00 H new ATOM 51 N ARG A 5 -8.257 -1.062 0.318 1.00 0.00 N ATOM 52 CA ARG A 5 -9.524 -1.276 -0.389 1.00 0.00 C ATOM 53 C ARG A 5 -10.641 -1.715 0.584 1.00 0.00 C ATOM 54 O ARG A 5 -11.762 -2.017 0.159 1.00 0.00 O ATOM 55 CB ARG A 5 -9.354 -2.294 -1.552 1.00 0.00 C ATOM 56 CG ARG A 5 -8.910 -3.695 -1.134 1.00 0.00 C ATOM 57 CD ARG A 5 -8.801 -4.624 -2.331 1.00 0.00 C ATOM 58 NE ARG A 5 -8.370 -5.972 -1.943 1.00 0.00 N ATOM 59 CZ ARG A 5 -8.194 -6.992 -2.796 1.00 0.00 C ATOM 60 NH1 ARG A 5 -8.407 -6.844 -4.102 1.00 0.00 N ATOM 61 NH2 ARG A 5 -7.801 -8.171 -2.334 1.00 0.00 N ATOM 0 H ARG A 5 -7.820 -1.915 0.668 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.825 -0.324 -0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -10.302 -2.375 -2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.626 -1.895 -2.258 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.946 -3.637 -0.628 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.622 -4.105 -0.417 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.766 -4.683 -2.834 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.093 -4.209 -3.048 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.191 -6.146 -0.954 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.710 -5.942 -4.470 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.267 -7.632 -4.734 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.635 -8.298 -1.336 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.665 -8.951 -2.977 1.00 0.00 H new ATOM 75 N GLN A 6 -10.319 -1.730 1.885 1.00 0.00 N ATOM 76 CA GLN A 6 -11.270 -2.136 2.929 1.00 0.00 C ATOM 77 C GLN A 6 -11.703 -0.950 3.794 1.00 0.00 C ATOM 78 O GLN A 6 -12.803 -0.955 4.355 1.00 0.00 O ATOM 79 CB GLN A 6 -10.660 -3.223 3.820 1.00 0.00 C ATOM 80 CG GLN A 6 -10.506 -4.573 3.134 1.00 0.00 C ATOM 81 CD GLN A 6 -9.941 -5.635 4.057 1.00 0.00 C ATOM 82 OE1 GLN A 6 -8.727 -5.816 4.146 1.00 0.00 O ATOM 83 NE2 GLN A 6 -10.823 -6.345 4.752 1.00 0.00 N ATOM 0 H GLN A 6 -9.401 -1.464 2.241 1.00 0.00 H new ATOM 0 HA GLN A 6 -12.152 -2.531 2.425 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.681 -2.889 4.165 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.285 -3.346 4.705 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.477 -4.900 2.761 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.853 -4.464 2.268 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.821 -6.162 4.648 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.502 -7.073 5.390 1.00 0.00 H new ATOM 92 N ALA A 7 -10.829 0.056 3.891 1.00 0.00 N ATOM 93 CA ALA A 7 -11.094 1.262 4.689 1.00 0.00 C ATOM 94 C ALA A 7 -11.907 2.306 3.904 1.00 0.00 C ATOM 95 O ALA A 7 -12.140 3.420 4.390 1.00 0.00 O ATOM 96 CB ALA A 7 -9.773 1.862 5.161 1.00 0.00 C ATOM 0 H ALA A 7 -9.923 0.060 3.423 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.694 0.970 5.551 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.970 2.756 5.753 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.240 1.133 5.772 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.164 2.126 4.297 1.00 0.00 H new ATOM 102 N GLY A 8 -12.350 1.924 2.699 1.00 0.00 N ATOM 103 CA GLY A 8 -13.121 2.821 1.848 1.00 0.00 C ATOM 104 C GLY A 8 -12.246 3.558 0.846 1.00 0.00 C ATOM 105 O GLY A 8 -12.617 4.630 0.359 1.00 0.00 O ATOM 0 H GLY A 8 -12.185 1.001 2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.879 2.249 1.313 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.647 3.545 2.470 1.00 0.00 H new ATOM 109 N ASN A 9 -11.071 2.967 0.541 1.00 0.00 N ATOM 110 CA ASN A 9 -10.080 3.527 -0.404 1.00 0.00 C ATOM 111 C ASN A 9 -9.657 4.955 -0.021 1.00 0.00 C ATOM 112 O ASN A 9 -10.043 5.940 -0.665 1.00 0.00 O ATOM 113 CB ASN A 9 -10.587 3.469 -1.860 1.00 0.00 C ATOM 114 CG ASN A 9 -10.697 2.049 -2.383 1.00 0.00 C ATOM 115 OD1 ASN A 9 -9.749 1.508 -2.953 1.00 0.00 O ATOM 116 ND2 ASN A 9 -11.861 1.435 -2.192 1.00 0.00 N ATOM 0 H ASN A 9 -10.780 2.078 0.948 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.192 2.898 -0.335 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.563 3.951 -1.921 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.911 4.036 -2.499 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.994 0.479 -2.523 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -12.621 1.920 -1.715 1.00 0.00 H new ATOM 123 N ARG A 10 -8.875 5.040 1.055 1.00 0.00 N ATOM 124 CA ARG A 10 -8.355 6.312 1.554 1.00 0.00 C ATOM 125 C ARG A 10 -6.895 6.478 1.104 1.00 0.00 C ATOM 126 O ARG A 10 -6.481 5.857 0.120 1.00 0.00 O ATOM 127 CB ARG A 10 -8.477 6.360 3.089 1.00 0.00 C ATOM 128 CG ARG A 10 -9.901 6.561 3.588 1.00 0.00 C ATOM 129 CD ARG A 10 -9.957 6.606 5.106 1.00 0.00 C ATOM 130 NE ARG A 10 -11.325 6.804 5.601 1.00 0.00 N ATOM 131 CZ ARG A 10 -11.669 6.852 6.895 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.757 6.716 7.858 1.00 0.00 N ATOM 133 NH2 ARG A 10 -12.940 7.037 7.229 1.00 0.00 N ATOM 0 H ARG A 10 -8.585 4.231 1.604 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.937 7.138 1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.084 5.432 3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.852 7.168 3.468 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.303 7.488 3.180 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.533 5.752 3.223 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.556 5.677 5.511 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.320 7.413 5.468 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.067 6.913 4.910 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.777 6.572 7.615 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.040 6.756 8.837 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.648 7.142 6.502 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.209 7.075 8.212 1.00 0.00 H new ATOM 147 N ALA A 11 -6.125 7.331 1.799 1.00 0.00 N ATOM 148 CA ALA A 11 -4.715 7.547 1.472 1.00 0.00 C ATOM 149 C ALA A 11 -3.893 7.756 2.738 1.00 0.00 C ATOM 150 O ALA A 11 -4.352 8.411 3.679 1.00 0.00 O ATOM 151 CB ALA A 11 -4.548 8.736 0.534 1.00 0.00 C ATOM 0 H ALA A 11 -6.460 7.880 2.591 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.350 6.654 0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.491 8.875 0.307 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.096 8.551 -0.390 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.937 9.635 1.013 1.00 0.00 H new ATOM 157 N CYS A 12 -2.677 7.197 2.754 1.00 0.00 N ATOM 158 CA CYS A 12 -1.786 7.320 3.908 1.00 0.00 C ATOM 159 C CYS A 12 -0.752 8.425 3.683 1.00 0.00 C ATOM 160 O CYS A 12 0.126 8.308 2.822 1.00 0.00 O ATOM 161 CB CYS A 12 -1.098 5.982 4.194 1.00 0.00 C ATOM 162 SG CYS A 12 -2.252 4.639 4.628 1.00 0.00 S ATOM 0 H CYS A 12 -2.290 6.656 1.981 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.385 7.593 4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.523 5.685 3.317 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.388 6.116 5.010 1.00 0.00 H new ATOM 167 N ALA A 13 -0.885 9.505 4.464 1.00 0.00 N ATOM 168 CA ALA A 13 0.017 10.660 4.374 1.00 0.00 C ATOM 169 C ALA A 13 0.491 11.124 5.762 1.00 0.00 C ATOM 170 O ALA A 13 0.947 12.263 5.925 1.00 0.00 O ATOM 171 CB ALA A 13 -0.675 11.797 3.630 1.00 0.00 C ATOM 0 H ALA A 13 -1.614 9.603 5.170 1.00 0.00 H new ATOM 0 HA ALA A 13 0.904 10.356 3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.002 12.652 3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.939 11.467 2.625 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.579 12.086 4.167 1.00 0.00 H new ATOM 177 N ASN A 14 0.405 10.224 6.753 1.00 0.00 N ATOM 178 CA ASN A 14 0.814 10.537 8.126 1.00 0.00 C ATOM 179 C ASN A 14 2.280 10.172 8.376 1.00 0.00 C ATOM 180 O ASN A 14 3.130 11.057 8.503 1.00 0.00 O ATOM 181 CB ASN A 14 -0.108 9.834 9.137 1.00 0.00 C ATOM 182 CG ASN A 14 -1.506 10.424 9.163 1.00 0.00 C ATOM 183 OD1 ASN A 14 -1.787 11.350 9.925 1.00 0.00 O ATOM 184 ND2 ASN A 14 -2.389 9.888 8.330 1.00 0.00 N ATOM 0 H ASN A 14 0.056 9.274 6.627 1.00 0.00 H new ATOM 0 HA ASN A 14 0.720 11.614 8.263 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.170 8.774 8.890 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.330 9.904 10.132 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.345 10.242 8.303 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.112 9.122 7.716 1.00 0.00 H new ATOM 191 N GLN A 15 2.562 8.867 8.445 1.00 0.00 N ATOM 192 CA GLN A 15 3.923 8.357 8.684 1.00 0.00 C ATOM 193 C GLN A 15 4.172 7.032 7.959 1.00 0.00 C ATOM 194 O GLN A 15 5.322 6.686 7.672 1.00 0.00 O ATOM 195 CB GLN A 15 4.180 8.164 10.188 1.00 0.00 C ATOM 196 CG GLN A 15 4.401 9.463 10.948 1.00 0.00 C ATOM 197 CD GLN A 15 4.639 9.237 12.429 1.00 0.00 C ATOM 198 OE1 GLN A 15 5.776 9.068 12.868 1.00 0.00 O ATOM 199 NE2 GLN A 15 3.563 9.231 13.207 1.00 0.00 N ATOM 0 H GLN A 15 1.860 8.135 8.338 1.00 0.00 H new ATOM 0 HA GLN A 15 4.611 9.104 8.288 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.332 7.638 10.627 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.054 7.525 10.318 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.256 9.988 10.522 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.533 10.109 10.817 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.639 9.375 12.800 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.661 9.082 14.211 1.00 0.00 H new ATOM 208 N LEU A 16 3.092 6.303 7.669 1.00 0.00 N ATOM 209 CA LEU A 16 3.181 5.005 6.992 1.00 0.00 C ATOM 210 C LEU A 16 2.699 5.105 5.536 1.00 0.00 C ATOM 211 O LEU A 16 2.521 6.213 5.017 1.00 0.00 O ATOM 212 CB LEU A 16 2.414 3.908 7.786 1.00 0.00 C ATOM 213 CG LEU A 16 0.987 4.245 8.265 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.215 2.969 8.547 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.007 5.111 9.524 1.00 0.00 C ATOM 0 H LEU A 16 2.140 6.591 7.894 1.00 0.00 H new ATOM 0 HA LEU A 16 4.229 4.709 6.962 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.358 3.017 7.161 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.010 3.647 8.660 1.00 0.00 H new ATOM 0 HG LEU A 16 0.498 4.806 7.469 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.791 3.219 8.884 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.154 2.372 7.637 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.726 2.398 9.322 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.016 5.328 9.832 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.522 4.578 10.324 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.529 6.045 9.315 1.00 0.00 H new ATOM 227 N CYS A 17 2.490 3.948 4.877 1.00 0.00 N ATOM 228 CA CYS A 17 2.081 3.925 3.467 1.00 0.00 C ATOM 229 C CYS A 17 1.019 2.877 3.163 1.00 0.00 C ATOM 230 O CYS A 17 1.063 1.754 3.667 1.00 0.00 O ATOM 231 CB CYS A 17 3.301 3.703 2.557 1.00 0.00 C ATOM 232 SG CYS A 17 4.890 3.537 3.441 1.00 0.00 S ATOM 0 H CYS A 17 2.598 3.026 5.299 1.00 0.00 H new ATOM 0 HA CYS A 17 1.635 4.899 3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.136 2.804 1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.374 4.537 1.860 1.00 0.00 H new ATOM 237 N CYS A 18 0.078 3.287 2.303 1.00 0.00 N ATOM 238 CA CYS A 18 -1.049 2.460 1.871 1.00 0.00 C ATOM 239 C CYS A 18 -0.747 1.641 0.624 1.00 0.00 C ATOM 240 O CYS A 18 0.121 1.989 -0.182 1.00 0.00 O ATOM 241 CB CYS A 18 -2.249 3.357 1.566 1.00 0.00 C ATOM 242 SG CYS A 18 -3.765 2.459 1.102 1.00 0.00 S ATOM 0 H CYS A 18 0.081 4.217 1.883 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.256 1.768 2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.459 3.971 2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.982 4.037 0.757 1.00 0.00 H new ATOM 247 N SER A 19 -1.495 0.545 0.499 1.00 0.00 N ATOM 248 CA SER A 19 -1.416 -0.353 -0.643 1.00 0.00 C ATOM 249 C SER A 19 -2.818 -0.687 -1.159 1.00 0.00 C ATOM 250 O SER A 19 -3.801 -0.543 -0.423 1.00 0.00 O ATOM 251 CB SER A 19 -0.715 -1.634 -0.235 1.00 0.00 C ATOM 252 OG SER A 19 -0.137 -2.281 -1.354 1.00 0.00 O ATOM 0 H SER A 19 -2.179 0.256 1.198 1.00 0.00 H new ATOM 0 HA SER A 19 -0.854 0.140 -1.436 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.059 -1.410 0.499 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.427 -2.303 0.248 1.00 0.00 H new ATOM 0 HG SER A 19 0.310 -3.103 -1.062 1.00 0.00 H new ATOM 258 N GLN A 20 -2.907 -1.135 -2.421 1.00 0.00 N ATOM 259 CA GLN A 20 -4.190 -1.521 -3.021 1.00 0.00 C ATOM 260 C GLN A 20 -4.494 -2.984 -2.657 1.00 0.00 C ATOM 261 O GLN A 20 -4.285 -3.907 -3.456 1.00 0.00 O ATOM 262 CB GLN A 20 -4.154 -1.311 -4.545 1.00 0.00 C ATOM 263 CG GLN A 20 -5.522 -1.061 -5.169 1.00 0.00 C ATOM 264 CD GLN A 20 -5.449 -0.856 -6.669 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.538 -1.810 -7.442 1.00 0.00 O ATOM 266 NE2 GLN A 20 -5.289 0.393 -7.088 1.00 0.00 N ATOM 0 H GLN A 20 -2.106 -1.238 -3.044 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.988 -0.892 -2.627 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.504 -0.466 -4.770 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.708 -2.189 -5.012 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.176 -1.906 -4.953 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.973 -0.183 -4.707 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.220 1.153 -6.411 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.235 0.593 -8.087 1.00 0.00 H new ATOM 275 N TYR A 21 -4.971 -3.173 -1.417 1.00 0.00 N ATOM 276 CA TYR A 21 -5.276 -4.506 -0.860 1.00 0.00 C ATOM 277 C TYR A 21 -6.023 -4.368 0.466 1.00 0.00 C ATOM 278 O TYR A 21 -6.983 -5.098 0.734 1.00 0.00 O ATOM 279 CB TYR A 21 -3.960 -5.309 -0.647 1.00 0.00 C ATOM 280 CG TYR A 21 -4.079 -6.554 0.224 1.00 0.00 C ATOM 281 CD1 TYR A 21 -4.395 -7.781 -0.333 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.868 -6.493 1.601 1.00 0.00 C ATOM 283 CE1 TYR A 21 -4.500 -8.917 0.447 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.971 -7.624 2.388 1.00 0.00 C ATOM 285 CZ TYR A 21 -4.287 -8.833 1.807 1.00 0.00 C ATOM 286 OH TYR A 21 -4.391 -9.962 2.587 1.00 0.00 O ATOM 0 H TYR A 21 -5.157 -2.407 -0.769 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.910 -5.043 -1.566 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -3.575 -5.606 -1.623 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.219 -4.645 -0.201 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.563 -7.852 -1.398 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.620 -5.547 2.059 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.748 -9.866 -0.006 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.805 -7.561 3.453 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.210 -9.731 3.522 1.00 0.00 H new ATOM 296 N GLY A 22 -5.548 -3.436 1.279 1.00 0.00 N ATOM 297 CA GLY A 22 -6.110 -3.201 2.595 1.00 0.00 C ATOM 298 C GLY A 22 -5.027 -3.154 3.654 1.00 0.00 C ATOM 299 O GLY A 22 -5.310 -3.335 4.840 1.00 0.00 O ATOM 0 H GLY A 22 -4.766 -2.825 1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.663 -2.262 2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.823 -3.990 2.835 1.00 0.00 H new ATOM 303 N PHE A 23 -3.780 -2.909 3.217 1.00 0.00 N ATOM 304 CA PHE A 23 -2.648 -2.858 4.130 1.00 0.00 C ATOM 305 C PHE A 23 -1.855 -1.551 4.022 1.00 0.00 C ATOM 306 O PHE A 23 -1.282 -1.240 2.968 1.00 0.00 O ATOM 307 CB PHE A 23 -1.690 -4.043 3.889 1.00 0.00 C ATOM 308 CG PHE A 23 -0.999 -4.577 5.132 1.00 0.00 C ATOM 309 CD1 PHE A 23 -0.646 -3.744 6.194 1.00 0.00 C ATOM 310 CD2 PHE A 23 -0.711 -5.929 5.233 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.029 -4.254 7.320 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.090 -6.441 6.357 1.00 0.00 C ATOM 313 CZ PHE A 23 0.249 -5.603 7.402 1.00 0.00 C ATOM 0 H PHE A 23 -3.541 -2.745 2.239 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.071 -2.916 5.133 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.251 -4.855 3.427 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.928 -3.734 3.173 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.858 -2.687 6.135 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.975 -6.592 4.422 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.236 -3.597 8.136 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.130 -7.497 6.418 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.731 -6.003 8.282 1.00 0.00 H new ATOM 323 N CYS A 24 -1.876 -0.770 5.107 1.00 0.00 N ATOM 324 CA CYS A 24 -1.094 0.454 5.203 1.00 0.00 C ATOM 325 C CYS A 24 -0.140 0.342 6.396 1.00 0.00 C ATOM 326 O CYS A 24 -0.582 0.172 7.538 1.00 0.00 O ATOM 327 CB CYS A 24 -1.994 1.684 5.343 1.00 0.00 C ATOM 328 SG CYS A 24 -1.071 3.251 5.517 1.00 0.00 S ATOM 0 H CYS A 24 -2.434 -0.972 5.936 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.520 0.580 4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.643 1.750 4.470 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.640 1.554 6.212 1.00 0.00 H new ATOM 333 N GLY A 25 1.166 0.432 6.117 1.00 0.00 N ATOM 334 CA GLY A 25 2.176 0.320 7.163 1.00 0.00 C ATOM 335 C GLY A 25 3.526 0.855 6.727 1.00 0.00 C ATOM 336 O GLY A 25 3.596 1.810 5.958 1.00 0.00 O ATOM 0 H GLY A 25 1.541 0.581 5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.841 0.864 8.046 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.280 -0.726 7.453 1.00 0.00 H new ATOM 340 N SER A 26 4.597 0.224 7.213 1.00 0.00 N ATOM 341 CA SER A 26 5.963 0.646 6.887 1.00 0.00 C ATOM 342 C SER A 26 6.801 -0.486 6.298 1.00 0.00 C ATOM 343 O SER A 26 7.821 -0.233 5.650 1.00 0.00 O ATOM 344 CB SER A 26 6.653 1.170 8.139 1.00 0.00 C ATOM 345 OG SER A 26 6.033 2.352 8.614 1.00 0.00 O ATOM 0 H SER A 26 4.545 -0.583 7.835 1.00 0.00 H new ATOM 0 HA SER A 26 5.882 1.430 6.134 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.628 0.407 8.917 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.702 1.370 7.922 1.00 0.00 H new ATOM 0 HG SER A 26 6.497 2.664 9.419 1.00 0.00 H new ATOM 351 N THR A 27 6.364 -1.730 6.527 1.00 0.00 N ATOM 352 CA THR A 27 7.064 -2.928 6.042 1.00 0.00 C ATOM 353 C THR A 27 7.203 -2.932 4.509 1.00 0.00 C ATOM 354 O THR A 27 6.460 -2.240 3.806 1.00 0.00 O ATOM 355 CB THR A 27 6.346 -4.213 6.524 1.00 0.00 C ATOM 356 OG1 THR A 27 5.857 -4.030 7.859 1.00 0.00 O ATOM 357 CG2 THR A 27 7.270 -5.431 6.502 1.00 0.00 C ATOM 0 H THR A 27 5.515 -1.936 7.054 1.00 0.00 H new ATOM 0 HA THR A 27 8.070 -2.908 6.462 1.00 0.00 H new ATOM 0 HB THR A 27 5.521 -4.396 5.836 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.902 -4.249 7.891 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.724 -6.308 6.848 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.623 -5.601 5.485 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.123 -5.253 7.157 1.00 0.00 H new ATOM 365 N SER A 28 8.165 -3.725 4.015 1.00 0.00 N ATOM 366 CA SER A 28 8.456 -3.829 2.582 1.00 0.00 C ATOM 367 C SER A 28 7.489 -4.786 1.871 1.00 0.00 C ATOM 368 O SER A 28 7.857 -5.879 1.423 1.00 0.00 O ATOM 369 CB SER A 28 9.909 -4.263 2.385 1.00 0.00 C ATOM 370 OG SER A 28 10.292 -4.191 1.021 1.00 0.00 O ATOM 0 H SER A 28 8.762 -4.311 4.599 1.00 0.00 H new ATOM 0 HA SER A 28 8.313 -2.848 2.130 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.564 -3.628 2.982 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.038 -5.283 2.747 1.00 0.00 H new ATOM 0 HG SER A 28 11.226 -4.473 0.928 1.00 0.00 H new ATOM 376 N GLU A 29 6.238 -4.340 1.798 1.00 0.00 N ATOM 377 CA GLU A 29 5.146 -5.067 1.145 1.00 0.00 C ATOM 378 C GLU A 29 4.125 -4.046 0.681 1.00 0.00 C ATOM 379 O GLU A 29 3.589 -4.128 -0.427 1.00 0.00 O ATOM 380 CB GLU A 29 4.483 -6.090 2.093 1.00 0.00 C ATOM 381 CG GLU A 29 5.315 -7.345 2.345 1.00 0.00 C ATOM 382 CD GLU A 29 5.244 -8.345 1.204 1.00 0.00 C ATOM 383 OE1 GLU A 29 6.083 -8.255 0.282 1.00 0.00 O ATOM 384 OE2 GLU A 29 4.349 -9.216 1.231 1.00 0.00 O ATOM 0 H GLU A 29 5.946 -3.448 2.197 1.00 0.00 H new ATOM 0 HA GLU A 29 5.545 -5.633 0.303 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.281 -5.605 3.048 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.520 -6.384 1.675 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.354 -7.059 2.505 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.971 -7.824 3.262 1.00 0.00 H new ATOM 391 N TYR A 30 3.876 -3.084 1.569 1.00 0.00 N ATOM 392 CA TYR A 30 2.965 -1.976 1.312 1.00 0.00 C ATOM 393 C TYR A 30 3.740 -0.756 0.837 1.00 0.00 C ATOM 394 O TYR A 30 3.265 0.004 -0.012 1.00 0.00 O ATOM 395 CB TYR A 30 2.145 -1.620 2.570 1.00 0.00 C ATOM 396 CG TYR A 30 2.464 -2.458 3.802 1.00 0.00 C ATOM 397 CD1 TYR A 30 3.148 -1.913 4.880 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.071 -3.792 3.884 1.00 0.00 C ATOM 399 CE1 TYR A 30 3.430 -2.670 6.000 1.00 0.00 C ATOM 400 CE2 TYR A 30 2.354 -4.553 4.998 1.00 0.00 C ATOM 401 CZ TYR A 30 3.032 -3.988 6.054 1.00 0.00 C ATOM 402 OH TYR A 30 3.310 -4.743 7.171 1.00 0.00 O ATOM 0 H TYR A 30 4.306 -3.054 2.494 1.00 0.00 H new ATOM 0 HA TYR A 30 2.272 -2.289 0.531 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.312 -0.570 2.810 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.086 -1.730 2.338 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.464 -0.881 4.842 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.535 -4.238 3.060 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.961 -2.230 6.831 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.045 -5.587 5.042 1.00 0.00 H new ATOM 0 HH TYR A 30 2.486 -5.164 7.494 1.00 0.00 H new ATOM 412 N CYS A 31 4.937 -0.586 1.398 1.00 0.00 N ATOM 413 CA CYS A 31 5.817 0.513 1.036 1.00 0.00 C ATOM 414 C CYS A 31 6.918 -0.019 0.117 1.00 0.00 C ATOM 415 O CYS A 31 8.111 0.011 0.449 1.00 0.00 O ATOM 416 CB CYS A 31 6.404 1.174 2.289 1.00 0.00 C ATOM 417 SG CYS A 31 5.170 1.531 3.579 1.00 0.00 S ATOM 0 H CYS A 31 5.318 -1.206 2.113 1.00 0.00 H new ATOM 0 HA CYS A 31 5.251 1.279 0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.173 0.523 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.895 2.104 2.002 1.00 0.00 H new ATOM 422 N SER A 32 6.492 -0.519 -1.054 1.00 0.00 N ATOM 423 CA SER A 32 7.411 -1.102 -2.040 1.00 0.00 C ATOM 424 C SER A 32 8.276 -0.050 -2.739 1.00 0.00 C ATOM 425 O SER A 32 7.763 0.885 -3.360 1.00 0.00 O ATOM 426 CB SER A 32 6.626 -1.900 -3.078 1.00 0.00 C ATOM 427 OG SER A 32 6.180 -3.136 -2.546 1.00 0.00 O ATOM 0 H SER A 32 5.513 -0.530 -1.340 1.00 0.00 H new ATOM 0 HA SER A 32 8.086 -1.761 -1.494 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.770 -1.317 -3.417 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.253 -2.082 -3.951 1.00 0.00 H new ATOM 0 HG SER A 32 5.679 -3.625 -3.231 1.00 0.00 H new ATOM 433 N ARG A 33 9.596 -0.225 -2.623 1.00 0.00 N ATOM 434 CA ARG A 33 10.568 0.680 -3.245 1.00 0.00 C ATOM 435 C ARG A 33 11.108 0.091 -4.554 1.00 0.00 C ATOM 436 O ARG A 33 11.528 0.828 -5.449 1.00 0.00 O ATOM 437 CB ARG A 33 11.725 1.011 -2.272 1.00 0.00 C ATOM 438 CG ARG A 33 12.396 -0.198 -1.616 1.00 0.00 C ATOM 439 CD ARG A 33 13.511 0.225 -0.673 1.00 0.00 C ATOM 440 NE ARG A 33 14.157 -0.927 -0.034 1.00 0.00 N ATOM 441 CZ ARG A 33 15.175 -0.847 0.836 1.00 0.00 C ATOM 442 NH1 ARG A 33 15.688 0.329 1.191 1.00 0.00 N ATOM 443 NH2 ARG A 33 15.682 -1.958 1.353 1.00 0.00 N ATOM 0 H ARG A 33 10.019 -0.992 -2.100 1.00 0.00 H new ATOM 0 HA ARG A 33 10.052 1.611 -3.481 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.483 1.576 -2.814 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.342 1.663 -1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.652 -0.774 -1.066 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.800 -0.854 -2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.256 0.798 -1.226 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.106 0.885 0.094 1.00 0.00 H new ATOM 0 HE ARG A 33 13.807 -1.856 -0.268 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.307 1.191 0.800 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.462 0.368 1.854 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.298 -2.865 1.088 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.456 -1.905 2.015 1.00 0.00 H new ATOM 457 N ALA A 34 11.085 -1.243 -4.642 1.00 0.00 N ATOM 458 CA ALA A 34 11.555 -1.964 -5.826 1.00 0.00 C ATOM 459 C ALA A 34 10.386 -2.473 -6.666 1.00 0.00 C ATOM 460 O ALA A 34 10.484 -2.555 -7.894 1.00 0.00 O ATOM 461 CB ALA A 34 12.457 -3.119 -5.417 1.00 0.00 C ATOM 0 H ALA A 34 10.741 -1.850 -3.897 1.00 0.00 H new ATOM 0 HA ALA A 34 12.128 -1.268 -6.438 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.799 -3.646 -6.307 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.318 -2.733 -4.871 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.901 -3.806 -4.779 1.00 0.00 H new ATOM 467 N ASN A 35 9.286 -2.811 -5.988 1.00 0.00 N ATOM 468 CA ASN A 35 8.075 -3.313 -6.647 1.00 0.00 C ATOM 469 C ASN A 35 7.075 -2.182 -6.922 1.00 0.00 C ATOM 470 O ASN A 35 6.184 -2.331 -7.763 1.00 0.00 O ATOM 471 CB ASN A 35 7.419 -4.412 -5.802 1.00 0.00 C ATOM 472 CG ASN A 35 8.167 -5.728 -5.882 1.00 0.00 C ATOM 473 OD1 ASN A 35 9.067 -5.994 -5.085 1.00 0.00 O ATOM 474 ND2 ASN A 35 7.798 -6.562 -6.847 1.00 0.00 N ATOM 0 H ASN A 35 9.208 -2.745 -4.973 1.00 0.00 H new ATOM 0 HA ASN A 35 8.372 -3.737 -7.606 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.371 -4.087 -4.763 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.392 -4.560 -6.137 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.266 -7.463 -6.949 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.047 -6.302 -7.486 1.00 0.00 H new ATOM 481 N GLY A 36 7.237 -1.060 -6.207 1.00 0.00 N ATOM 482 CA GLY A 36 6.362 0.093 -6.387 1.00 0.00 C ATOM 483 C GLY A 36 5.241 0.162 -5.366 1.00 0.00 C ATOM 484 O GLY A 36 4.359 -0.702 -5.349 1.00 0.00 O ATOM 0 H GLY A 36 7.964 -0.932 -5.503 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.957 1.004 -6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.931 0.060 -7.388 1.00 0.00 H new ATOM 488 N CYS A 37 5.284 1.196 -4.514 1.00 0.00 N ATOM 489 CA CYS A 37 4.265 1.406 -3.479 1.00 0.00 C ATOM 490 C CYS A 37 3.157 2.333 -3.997 1.00 0.00 C ATOM 491 O CYS A 37 3.233 2.804 -5.137 1.00 0.00 O ATOM 492 CB CYS A 37 4.910 1.956 -2.194 1.00 0.00 C ATOM 493 SG CYS A 37 6.248 3.160 -2.465 1.00 0.00 S ATOM 0 H CYS A 37 6.019 1.903 -4.523 1.00 0.00 H new ATOM 0 HA CYS A 37 3.807 0.448 -3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.135 2.426 -1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.304 1.120 -1.616 1.00 0.00 H new ATOM 498 N GLN A 38 2.132 2.599 -3.169 1.00 0.00 N ATOM 499 CA GLN A 38 1.009 3.432 -3.602 1.00 0.00 C ATOM 500 C GLN A 38 0.993 4.794 -2.905 1.00 0.00 C ATOM 501 O GLN A 38 1.226 5.819 -3.552 1.00 0.00 O ATOM 502 CB GLN A 38 -0.317 2.683 -3.380 1.00 0.00 C ATOM 503 CG GLN A 38 -0.239 1.189 -3.684 1.00 0.00 C ATOM 504 CD GLN A 38 -0.277 0.880 -5.172 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.477 0.701 -5.710 1.00 0.00 O flip ATOM 506 NE2 GLN A 38 0.762 0.805 -5.829 1.00 0.00 N flip ATOM 0 H GLN A 38 2.062 2.253 -2.212 1.00 0.00 H new ATOM 0 HA GLN A 38 1.134 3.629 -4.667 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.631 2.818 -2.345 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.087 3.132 -4.007 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.680 0.785 -3.259 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.068 0.681 -3.192 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.664 0.950 -5.375 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.721 0.598 -6.827 1.00 0.00 H new ATOM 515 N SER A 39 0.719 4.805 -1.591 1.00 0.00 N ATOM 516 CA SER A 39 0.664 6.054 -0.820 1.00 0.00 C ATOM 517 C SER A 39 2.056 6.556 -0.412 1.00 0.00 C ATOM 518 O SER A 39 3.070 6.011 -0.858 1.00 0.00 O ATOM 519 CB SER A 39 -0.216 5.840 0.404 1.00 0.00 C ATOM 520 OG SER A 39 -1.587 5.989 0.079 1.00 0.00 O ATOM 0 H SER A 39 0.533 3.965 -1.043 1.00 0.00 H new ATOM 0 HA SER A 39 0.236 6.829 -1.456 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.042 4.844 0.811 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.056 6.554 1.181 1.00 0.00 H new ATOM 0 HG SER A 39 -1.813 6.942 0.045 1.00 0.00 H new ATOM 526 N ASN A 40 2.087 7.612 0.433 1.00 0.00 N ATOM 527 CA ASN A 40 3.337 8.226 0.918 1.00 0.00 C ATOM 528 C ASN A 40 4.245 7.198 1.607 1.00 0.00 C ATOM 529 O ASN A 40 4.136 6.938 2.812 1.00 0.00 O ATOM 530 CB ASN A 40 3.025 9.391 1.867 1.00 0.00 C ATOM 531 CG ASN A 40 2.423 10.585 1.148 1.00 0.00 C ATOM 532 OD1 ASN A 40 3.140 11.477 0.694 1.00 0.00 O ATOM 533 ND2 ASN A 40 1.100 10.606 1.041 1.00 0.00 N ATOM 0 H ASN A 40 1.245 8.059 0.795 1.00 0.00 H new ATOM 0 HA ASN A 40 3.876 8.610 0.052 1.00 0.00 H new ATOM 0 HB2 ASN A 40 2.335 9.051 2.639 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.941 9.699 2.371 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.639 11.383 0.568 1.00 0.00 H new ATOM 0 HD22 ASN A 40 0.545 9.845 1.432 1.00 0.00 H new ATOM 540 N CYS A 41 5.117 6.607 0.797 1.00 0.00 N ATOM 541 CA CYS A 41 6.062 5.590 1.251 1.00 0.00 C ATOM 542 C CYS A 41 7.491 6.125 1.262 1.00 0.00 C ATOM 543 O CYS A 41 8.157 6.127 2.302 1.00 0.00 O ATOM 544 CB CYS A 41 5.951 4.355 0.341 1.00 0.00 C ATOM 545 SG CYS A 41 5.650 4.784 -1.412 1.00 0.00 S ATOM 0 H CYS A 41 5.189 6.820 -0.198 1.00 0.00 H new ATOM 0 HA CYS A 41 5.813 5.311 2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.869 3.773 0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.141 3.719 0.698 1.00 0.00 H new ATOM 550 N ARG A 42 7.942 6.575 0.095 1.00 0.00 N ATOM 551 CA ARG A 42 9.291 7.123 -0.076 1.00 0.00 C ATOM 552 C ARG A 42 9.283 8.650 -0.049 1.00 0.00 C ATOM 553 O ARG A 42 10.259 9.275 0.377 1.00 0.00 O ATOM 554 CB ARG A 42 9.910 6.629 -1.389 1.00 0.00 C ATOM 555 CG ARG A 42 10.284 5.150 -1.379 1.00 0.00 C ATOM 556 CD ARG A 42 10.813 4.690 -2.732 1.00 0.00 C ATOM 557 NE ARG A 42 9.748 4.573 -3.737 1.00 0.00 N ATOM 558 CZ ARG A 42 9.941 4.221 -5.017 1.00 0.00 C ATOM 559 NH1 ARG A 42 11.159 3.943 -5.479 1.00 0.00 N ATOM 560 NH2 ARG A 42 8.903 4.147 -5.838 1.00 0.00 N ATOM 0 H ARG A 42 7.386 6.572 -0.760 1.00 0.00 H new ATOM 0 HA ARG A 42 9.895 6.771 0.760 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.206 6.810 -2.202 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.802 7.218 -1.603 1.00 0.00 H new ATOM 0 HG2 ARG A 42 11.039 4.971 -0.614 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.411 4.556 -1.109 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.566 5.395 -3.084 1.00 0.00 H new ATOM 0 HD3 ARG A 42 11.309 3.726 -2.617 1.00 0.00 H new ATOM 0 HE ARG A 42 8.793 4.774 -3.440 1.00 0.00 H new ATOM 0 HH11 ARG A 42 11.965 3.996 -4.856 1.00 0.00 H new ATOM 0 HH12 ARG A 42 11.286 3.677 -6.456 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.966 4.357 -5.495 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.042 3.880 -6.813 1.00 0.00 H new ATOM 574 N GLY A 43 8.175 9.235 -0.508 1.00 0.00 N ATOM 575 CA GLY A 43 8.034 10.684 -0.540 1.00 0.00 C ATOM 576 C GLY A 43 6.589 11.129 -0.423 1.00 0.00 C ATOM 577 O GLY A 43 5.924 11.273 -1.470 1.00 0.00 O ATOM 578 OXT GLY A 43 6.123 11.335 0.718 1.00 0.00 O ATOM 0 H GLY A 43 7.366 8.725 -0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.612 11.120 0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.455 11.066 -1.470 1.00 0.00 H new TER 582 GLY A 43