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 127:sc= 0.532 USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= 0.36 USER MOD Single : A 1 GLN : amide:sc= 1.17 K(o=1.2,f=-0.0059) USER MOD Single : A 1 GLN N :NH3+ -172:sc= 0 (180deg=-0.0387) USER MOD Single : A 2 ASN : amide:sc= -2.69! C(o=-2.7!,f=-4.3!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.976 F(o=-1.6,f=-0.98) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0313 X(o=-0.031,f=0) USER MOD Single : A 19 SER OG : rot 150:sc= -2.2! 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= -0.0316 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 GLN : amide:sc= 0.27 K(o=0.27,f=-1.2!) USER MOD Single : A 39 SER OG : rot -118:sc= 1.37 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.089 -0.678 10.241 1.00 0.00 N ATOM 2 CA GLN A 1 -4.628 -0.335 8.898 1.00 0.00 C ATOM 3 C GLN A 1 -5.068 1.123 8.845 1.00 0.00 C ATOM 4 O GLN A 1 -5.794 1.592 9.727 1.00 0.00 O ATOM 5 CB GLN A 1 -5.809 -1.247 8.547 1.00 0.00 C ATOM 6 CG GLN A 1 -5.402 -2.671 8.201 1.00 0.00 C ATOM 7 CD GLN A 1 -6.592 -3.600 8.063 1.00 0.00 C ATOM 8 OE1 GLN A 1 -7.024 -4.222 9.033 1.00 0.00 O ATOM 9 NE2 GLN A 1 -7.130 -3.699 6.852 1.00 0.00 N ATOM 0 H1 GLN A 1 -3.672 -1.631 10.215 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.358 0.012 10.509 1.00 0.00 H new ATOM 0 H3 GLN A 1 -4.859 -0.656 10.940 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.832 -0.485 8.168 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.501 -1.271 9.389 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -6.349 -0.818 7.703 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.838 -2.667 7.268 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.736 -3.053 8.974 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.740 -3.165 6.075 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.933 -4.309 6.699 1.00 0.00 H new ATOM 20 N ASN A 2 -4.618 1.829 7.804 1.00 0.00 N ATOM 21 CA ASN A 2 -4.956 3.244 7.615 1.00 0.00 C ATOM 22 C ASN A 2 -5.563 3.497 6.244 1.00 0.00 C ATOM 23 O ASN A 2 -6.440 4.352 6.096 1.00 0.00 O ATOM 24 CB ASN A 2 -3.714 4.134 7.781 1.00 0.00 C ATOM 25 CG ASN A 2 -3.246 4.223 9.221 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.440 3.412 9.676 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.753 5.213 9.949 1.00 0.00 N ATOM 0 H ASN A 2 -4.017 1.443 7.076 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.691 3.496 8.379 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.906 3.741 7.164 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.938 5.135 7.413 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.476 5.322 10.925 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.419 5.864 9.532 1.00 0.00 H new ATOM 34 N CYS A 3 -5.088 2.744 5.243 1.00 0.00 N ATOM 35 CA CYS A 3 -5.537 2.908 3.856 1.00 0.00 C ATOM 36 C CYS A 3 -5.256 1.658 3.007 1.00 0.00 C ATOM 37 O CYS A 3 -4.560 0.737 3.446 1.00 0.00 O ATOM 38 CB CYS A 3 -4.824 4.145 3.272 1.00 0.00 C ATOM 39 SG CYS A 3 -4.489 4.110 1.480 1.00 0.00 S ATOM 0 H CYS A 3 -4.389 2.012 5.370 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.618 3.048 3.840 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.430 5.024 3.490 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.876 4.273 3.795 1.00 0.00 H new ATOM 44 N GLY A 4 -5.816 1.656 1.786 1.00 0.00 N ATOM 45 CA GLY A 4 -5.631 0.560 0.851 1.00 0.00 C ATOM 46 C GLY A 4 -6.877 0.293 0.028 1.00 0.00 C ATOM 47 O GLY A 4 -7.295 1.143 -0.761 1.00 0.00 O ATOM 0 H GLY A 4 -6.403 2.412 1.432 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.800 0.790 0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.360 -0.342 1.400 1.00 0.00 H new ATOM 51 N ARG A 5 -7.460 -0.893 0.213 1.00 0.00 N ATOM 52 CA ARG A 5 -8.668 -1.298 -0.501 1.00 0.00 C ATOM 53 C ARG A 5 -9.758 -1.767 0.481 1.00 0.00 C ATOM 54 O ARG A 5 -10.943 -1.797 0.135 1.00 0.00 O ATOM 55 CB ARG A 5 -8.314 -2.416 -1.495 1.00 0.00 C ATOM 56 CG ARG A 5 -9.484 -2.894 -2.336 1.00 0.00 C ATOM 57 CD ARG A 5 -9.031 -3.800 -3.469 1.00 0.00 C ATOM 58 NE ARG A 5 -10.161 -4.272 -4.279 1.00 0.00 N ATOM 59 CZ ARG A 5 -10.062 -5.143 -5.294 1.00 0.00 C ATOM 60 NH1 ARG A 5 -8.886 -5.658 -5.648 1.00 0.00 N ATOM 61 NH2 ARG A 5 -11.153 -5.501 -5.958 1.00 0.00 N ATOM 0 H ARG A 5 -7.107 -1.597 0.861 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.065 -0.441 -1.046 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.525 -2.061 -2.158 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.908 -3.263 -0.942 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.192 -3.429 -1.703 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.012 -2.033 -2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.328 -3.262 -4.105 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.497 -4.656 -3.057 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.088 -3.911 -4.054 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.040 -5.391 -5.144 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.831 -6.319 -6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.060 -5.114 -5.696 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.085 -6.163 -6.731 1.00 0.00 H new ATOM 75 N GLN A 6 -9.335 -2.123 1.694 1.00 0.00 N ATOM 76 CA GLN A 6 -10.242 -2.617 2.743 1.00 0.00 C ATOM 77 C GLN A 6 -10.783 -1.491 3.626 1.00 0.00 C ATOM 78 O GLN A 6 -11.879 -1.607 4.183 1.00 0.00 O ATOM 79 CB GLN A 6 -9.531 -3.655 3.619 1.00 0.00 C ATOM 80 CG GLN A 6 -9.290 -4.988 2.927 1.00 0.00 C ATOM 81 CD GLN A 6 -8.607 -5.997 3.829 1.00 0.00 C ATOM 82 OE1 GLN A 6 -7.378 -6.076 3.873 1.00 0.00 O ATOM 83 NE2 GLN A 6 -9.400 -6.777 4.554 1.00 0.00 N ATOM 0 H GLN A 6 -8.357 -2.079 1.982 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.089 -3.077 2.234 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.573 -3.247 3.943 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.125 -3.826 4.517 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.243 -5.395 2.588 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.678 -4.827 2.039 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.413 -6.678 4.487 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.996 -7.475 5.178 1.00 0.00 H new ATOM 92 N ALA A 7 -10.009 -0.411 3.746 1.00 0.00 N ATOM 93 CA ALA A 7 -10.389 0.749 4.565 1.00 0.00 C ATOM 94 C ALA A 7 -11.262 1.745 3.781 1.00 0.00 C ATOM 95 O ALA A 7 -11.481 2.881 4.224 1.00 0.00 O ATOM 96 CB ALA A 7 -9.134 1.435 5.093 1.00 0.00 C ATOM 0 H ALA A 7 -9.106 -0.312 3.283 1.00 0.00 H new ATOM 0 HA ALA A 7 -10.987 0.391 5.403 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.417 2.295 5.700 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.564 0.733 5.702 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.522 1.768 4.255 1.00 0.00 H new ATOM 102 N GLY A 8 -11.776 1.297 2.626 1.00 0.00 N ATOM 103 CA GLY A 8 -12.605 2.144 1.776 1.00 0.00 C ATOM 104 C GLY A 8 -11.780 2.927 0.766 1.00 0.00 C ATOM 105 O GLY A 8 -12.240 3.940 0.231 1.00 0.00 O ATOM 0 H GLY A 8 -11.629 0.354 2.265 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.331 1.526 1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.169 2.839 2.398 1.00 0.00 H new ATOM 109 N ASN A 9 -10.547 2.440 0.512 1.00 0.00 N ATOM 110 CA ASN A 9 -9.587 3.058 -0.427 1.00 0.00 C ATOM 111 C ASN A 9 -9.298 4.528 -0.062 1.00 0.00 C ATOM 112 O ASN A 9 -9.765 5.461 -0.729 1.00 0.00 O ATOM 113 CB ASN A 9 -10.064 2.934 -1.890 1.00 0.00 C ATOM 114 CG ASN A 9 -10.072 1.499 -2.383 1.00 0.00 C ATOM 115 OD1 ASN A 9 -8.966 1.070 -2.977 1.00 0.00 O flip ATOM 116 ND2 ASN A 9 -11.065 0.785 -2.233 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.186 1.597 0.958 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.652 2.506 -0.335 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.068 3.349 -1.977 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.415 3.531 -2.531 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.895 1.156 -1.770 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.057 -0.177 -2.572 1.00 0.00 H new ATOM 123 N ARG A 10 -8.537 4.709 1.020 1.00 0.00 N ATOM 124 CA ARG A 10 -8.161 6.039 1.507 1.00 0.00 C ATOM 125 C ARG A 10 -6.725 6.380 1.070 1.00 0.00 C ATOM 126 O ARG A 10 -6.237 5.826 0.080 1.00 0.00 O ATOM 127 CB ARG A 10 -8.309 6.093 3.039 1.00 0.00 C ATOM 128 CG ARG A 10 -9.755 6.148 3.516 1.00 0.00 C ATOM 129 CD ARG A 10 -9.837 6.257 5.029 1.00 0.00 C ATOM 130 NE ARG A 10 -11.225 6.336 5.499 1.00 0.00 N ATOM 131 CZ ARG A 10 -11.591 6.631 6.755 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.682 6.881 7.697 1.00 0.00 N ATOM 133 NH2 ARG A 10 -12.879 6.676 7.068 1.00 0.00 N ATOM 0 H ARG A 10 -8.166 3.942 1.581 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.826 6.785 1.073 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.826 5.217 3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.779 6.968 3.415 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.257 7.001 3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.283 5.254 3.185 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.349 5.394 5.482 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.291 7.141 5.359 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.965 6.153 4.821 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.689 6.850 7.468 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.980 7.104 8.647 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.584 6.487 6.355 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.165 6.900 8.021 1.00 0.00 H new ATOM 147 N ALA A 11 -6.066 7.309 1.786 1.00 0.00 N ATOM 148 CA ALA A 11 -4.689 7.708 1.479 1.00 0.00 C ATOM 149 C ALA A 11 -3.878 7.909 2.756 1.00 0.00 C ATOM 150 O ALA A 11 -4.341 8.568 3.691 1.00 0.00 O ATOM 151 CB ALA A 11 -4.673 8.980 0.643 1.00 0.00 C ATOM 0 H ALA A 11 -6.472 7.797 2.585 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.230 6.904 0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.642 9.260 0.426 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.207 8.808 -0.292 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.158 9.785 1.195 1.00 0.00 H new ATOM 157 N CYS A 12 -2.667 7.336 2.786 1.00 0.00 N ATOM 158 CA CYS A 12 -1.777 7.451 3.946 1.00 0.00 C ATOM 159 C CYS A 12 -0.758 8.576 3.746 1.00 0.00 C ATOM 160 O CYS A 12 0.094 8.506 2.852 1.00 0.00 O ATOM 161 CB CYS A 12 -1.056 6.123 4.198 1.00 0.00 C ATOM 162 SG CYS A 12 -2.093 4.839 4.967 1.00 0.00 S ATOM 0 H CYS A 12 -2.282 6.787 2.017 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.386 7.693 4.817 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.674 5.745 3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.193 6.308 4.838 1.00 0.00 H new ATOM 167 N ALA A 13 -0.863 9.618 4.583 1.00 0.00 N ATOM 168 CA ALA A 13 0.038 10.777 4.512 1.00 0.00 C ATOM 169 C ALA A 13 0.421 11.294 5.911 1.00 0.00 C ATOM 170 O ALA A 13 0.809 12.459 6.069 1.00 0.00 O ATOM 171 CB ALA A 13 -0.606 11.886 3.685 1.00 0.00 C ATOM 0 H ALA A 13 -1.566 9.682 5.320 1.00 0.00 H new ATOM 0 HA ALA A 13 0.959 10.456 4.026 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.067 12.742 3.637 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.802 11.521 2.677 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.544 12.189 4.150 1.00 0.00 H new ATOM 177 N ASN A 14 0.335 10.414 6.920 1.00 0.00 N ATOM 178 CA ASN A 14 0.662 10.781 8.302 1.00 0.00 C ATOM 179 C ASN A 14 2.124 10.476 8.636 1.00 0.00 C ATOM 180 O ASN A 14 2.915 11.393 8.878 1.00 0.00 O ATOM 181 CB ASN A 14 -0.282 10.073 9.287 1.00 0.00 C ATOM 182 CG ASN A 14 -1.704 10.600 9.217 1.00 0.00 C ATOM 183 OD1 ASN A 14 -2.527 10.099 8.451 1.00 0.00 O ATOM 184 ND2 ASN A 14 -1.997 11.618 10.019 1.00 0.00 N ATOM 0 H ASN A 14 0.042 9.444 6.803 1.00 0.00 H new ATOM 0 HA ASN A 14 0.522 11.858 8.400 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.284 9.004 9.077 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.098 10.197 10.301 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.936 12.016 10.016 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.283 12.002 10.638 1.00 0.00 H new ATOM 191 N GLN A 15 2.467 9.186 8.643 1.00 0.00 N ATOM 192 CA GLN A 15 3.832 8.726 8.944 1.00 0.00 C ATOM 193 C GLN A 15 4.168 7.454 8.163 1.00 0.00 C ATOM 194 O GLN A 15 5.305 7.273 7.714 1.00 0.00 O ATOM 195 CB GLN A 15 3.996 8.471 10.456 1.00 0.00 C ATOM 196 CG GLN A 15 5.411 8.704 10.984 1.00 0.00 C ATOM 197 CD GLN A 15 5.730 10.173 11.199 1.00 0.00 C ATOM 198 OE1 GLN A 15 5.504 10.717 12.280 1.00 0.00 O ATOM 199 NE2 GLN A 15 6.258 10.821 10.168 1.00 0.00 N ATOM 0 H GLN A 15 1.812 8.430 8.442 1.00 0.00 H new ATOM 0 HA GLN A 15 4.523 9.512 8.639 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.307 9.119 10.998 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.705 7.443 10.673 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.534 8.170 11.926 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.129 8.281 10.282 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.428 10.330 9.290 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.493 11.810 10.253 1.00 0.00 H new ATOM 208 N LEU A 16 3.168 6.588 8.012 1.00 0.00 N ATOM 209 CA LEU A 16 3.321 5.318 7.296 1.00 0.00 C ATOM 210 C LEU A 16 2.759 5.432 5.872 1.00 0.00 C ATOM 211 O LEU A 16 2.482 6.542 5.403 1.00 0.00 O ATOM 212 CB LEU A 16 2.654 4.150 8.076 1.00 0.00 C ATOM 213 CG LEU A 16 1.231 4.397 8.620 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.498 3.081 8.822 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.264 5.165 9.939 1.00 0.00 C ATOM 0 H LEU A 16 2.230 6.744 8.381 1.00 0.00 H new ATOM 0 HA LEU A 16 4.385 5.094 7.222 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.620 3.280 7.421 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.298 3.891 8.916 1.00 0.00 H new ATOM 0 HG LEU A 16 0.701 4.997 7.880 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.503 3.277 9.206 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.425 2.555 7.870 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.046 2.465 9.535 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.246 5.322 10.294 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.822 4.592 10.680 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.748 6.130 9.786 1.00 0.00 H new ATOM 227 N CYS A 17 2.593 4.286 5.185 1.00 0.00 N ATOM 228 CA CYS A 17 2.096 4.279 3.804 1.00 0.00 C ATOM 229 C CYS A 17 1.323 3.017 3.453 1.00 0.00 C ATOM 230 O CYS A 17 1.634 1.923 3.926 1.00 0.00 O ATOM 231 CB CYS A 17 3.259 4.449 2.819 1.00 0.00 C ATOM 232 SG CYS A 17 4.751 3.488 3.253 1.00 0.00 S ATOM 0 H CYS A 17 2.795 3.361 5.564 1.00 0.00 H new ATOM 0 HA CYS A 17 1.404 5.118 3.724 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.925 4.152 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.523 5.505 2.764 1.00 0.00 H new ATOM 237 N CYS A 18 0.305 3.208 2.610 1.00 0.00 N ATOM 238 CA CYS A 18 -0.555 2.120 2.146 1.00 0.00 C ATOM 239 C CYS A 18 -0.316 1.758 0.682 1.00 0.00 C ATOM 240 O CYS A 18 0.264 2.533 -0.085 1.00 0.00 O ATOM 241 CB CYS A 18 -2.020 2.528 2.317 1.00 0.00 C ATOM 242 SG CYS A 18 -2.466 4.032 1.386 1.00 0.00 S ATOM 0 H CYS A 18 0.055 4.121 2.231 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.314 1.243 2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.659 1.706 1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.223 2.691 3.375 1.00 0.00 H new ATOM 247 N SER A 19 -0.781 0.558 0.328 1.00 0.00 N ATOM 248 CA SER A 19 -0.703 0.030 -1.034 1.00 0.00 C ATOM 249 C SER A 19 -2.111 -0.357 -1.516 1.00 0.00 C ATOM 250 O SER A 19 -3.079 -0.238 -0.757 1.00 0.00 O ATOM 251 CB SER A 19 0.239 -1.187 -1.090 1.00 0.00 C ATOM 252 OG SER A 19 -0.112 -2.150 -0.109 1.00 0.00 O ATOM 0 H SER A 19 -1.227 -0.081 0.987 1.00 0.00 H new ATOM 0 HA SER A 19 -0.299 0.800 -1.691 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.195 -1.640 -2.081 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.268 -0.862 -0.934 1.00 0.00 H new ATOM 0 HG SER A 19 0.124 -3.045 -0.430 1.00 0.00 H new ATOM 258 N GLN A 20 -2.224 -0.819 -2.773 1.00 0.00 N ATOM 259 CA GLN A 20 -3.516 -1.229 -3.339 1.00 0.00 C ATOM 260 C GLN A 20 -3.881 -2.649 -2.863 1.00 0.00 C ATOM 261 O GLN A 20 -3.835 -3.620 -3.629 1.00 0.00 O ATOM 262 CB GLN A 20 -3.470 -1.144 -4.875 1.00 0.00 C ATOM 263 CG GLN A 20 -4.826 -0.895 -5.523 1.00 0.00 C ATOM 264 CD GLN A 20 -4.744 -0.820 -7.036 1.00 0.00 C ATOM 265 OE1 GLN A 20 -4.874 -1.831 -7.726 1.00 0.00 O ATOM 266 NE2 GLN A 20 -4.528 0.381 -7.559 1.00 0.00 N ATOM 0 H GLN A 20 -1.436 -0.917 -3.414 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.294 -0.551 -2.988 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.788 -0.344 -5.164 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.056 -2.073 -5.268 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.512 -1.693 -5.239 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.243 0.036 -5.139 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.426 1.192 -6.949 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.464 0.493 -8.571 1.00 0.00 H new ATOM 275 N TYR A 21 -4.223 -2.746 -1.568 1.00 0.00 N ATOM 276 CA TYR A 21 -4.580 -4.020 -0.931 1.00 0.00 C ATOM 277 C TYR A 21 -5.573 -3.800 0.214 1.00 0.00 C ATOM 278 O TYR A 21 -6.669 -4.370 0.221 1.00 0.00 O ATOM 279 CB TYR A 21 -3.294 -4.731 -0.424 1.00 0.00 C ATOM 280 CG TYR A 21 -3.518 -5.874 0.553 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.813 -7.151 0.103 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.432 -5.665 1.925 1.00 0.00 C ATOM 283 CE1 TYR A 21 -4.016 -8.192 0.988 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.634 -6.701 2.818 1.00 0.00 C ATOM 285 CZ TYR A 21 -3.926 -7.962 2.344 1.00 0.00 C ATOM 286 OH TYR A 21 -4.127 -8.996 3.229 1.00 0.00 O ATOM 0 H TYR A 21 -4.259 -1.946 -0.937 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.066 -4.658 -1.669 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.749 -5.115 -1.286 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.654 -3.989 0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.885 -7.336 -0.959 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.204 -4.678 2.299 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.244 -9.181 0.619 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.563 -6.523 3.881 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.027 -8.666 4.146 1.00 0.00 H new ATOM 296 N GLY A 22 -5.163 -2.969 1.166 1.00 0.00 N ATOM 297 CA GLY A 22 -5.969 -2.678 2.343 1.00 0.00 C ATOM 298 C GLY A 22 -5.124 -2.603 3.602 1.00 0.00 C ATOM 299 O GLY A 22 -5.648 -2.747 4.710 1.00 0.00 O ATOM 0 H GLY A 22 -4.267 -2.481 1.143 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.493 -1.733 2.200 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.730 -3.449 2.462 1.00 0.00 H new ATOM 303 N PHE A 23 -3.811 -2.374 3.428 1.00 0.00 N ATOM 304 CA PHE A 23 -2.887 -2.293 4.555 1.00 0.00 C ATOM 305 C PHE A 23 -1.923 -1.108 4.432 1.00 0.00 C ATOM 306 O PHE A 23 -1.316 -0.883 3.372 1.00 0.00 O ATOM 307 CB PHE A 23 -2.071 -3.596 4.682 1.00 0.00 C ATOM 308 CG PHE A 23 -1.572 -3.925 6.082 1.00 0.00 C ATOM 309 CD1 PHE A 23 -0.858 -2.999 6.844 1.00 0.00 C ATOM 310 CD2 PHE A 23 -1.816 -5.176 6.629 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.412 -3.320 8.112 1.00 0.00 C ATOM 312 CE2 PHE A 23 -1.370 -5.498 7.897 1.00 0.00 C ATOM 313 CZ PHE A 23 -0.668 -4.568 8.639 1.00 0.00 C ATOM 0 H PHE A 23 -3.373 -2.243 2.516 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.495 -2.146 5.447 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.686 -4.425 4.331 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.211 -3.532 4.015 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.652 -2.020 6.438 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.363 -5.910 6.055 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.138 -2.592 8.691 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.570 -6.477 8.308 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.320 -4.818 9.630 1.00 0.00 H new ATOM 323 N CYS A 24 -1.835 -0.338 5.524 1.00 0.00 N ATOM 324 CA CYS A 24 -0.914 0.786 5.642 1.00 0.00 C ATOM 325 C CYS A 24 0.164 0.459 6.677 1.00 0.00 C ATOM 326 O CYS A 24 -0.119 -0.206 7.679 1.00 0.00 O ATOM 327 CB CYS A 24 -1.670 2.036 6.069 1.00 0.00 C ATOM 328 SG CYS A 24 -0.748 3.590 5.834 1.00 0.00 S ATOM 0 H CYS A 24 -2.409 -0.484 6.355 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.446 0.966 4.674 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.602 2.092 5.507 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.938 1.942 7.121 1.00 0.00 H new ATOM 333 N GLY A 25 1.394 0.927 6.433 1.00 0.00 N ATOM 334 CA GLY A 25 2.495 0.670 7.356 1.00 0.00 C ATOM 335 C GLY A 25 3.850 1.041 6.777 1.00 0.00 C ATOM 336 O GLY A 25 4.006 2.120 6.199 1.00 0.00 O ATOM 0 H GLY A 25 1.646 1.479 5.613 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.331 1.233 8.275 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.497 -0.386 7.626 1.00 0.00 H new ATOM 340 N SER A 26 4.829 0.137 6.939 1.00 0.00 N ATOM 341 CA SER A 26 6.197 0.360 6.447 1.00 0.00 C ATOM 342 C SER A 26 6.811 -0.912 5.860 1.00 0.00 C ATOM 343 O SER A 26 7.724 -0.841 5.033 1.00 0.00 O ATOM 344 CB SER A 26 7.083 0.854 7.589 1.00 0.00 C ATOM 345 OG SER A 26 8.277 1.441 7.099 1.00 0.00 O ATOM 0 H SER A 26 4.697 -0.759 7.409 1.00 0.00 H new ATOM 0 HA SER A 26 6.139 1.107 5.656 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.536 1.583 8.187 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.329 0.021 8.248 1.00 0.00 H new ATOM 0 HG SER A 26 8.823 1.749 7.852 1.00 0.00 H new ATOM 351 N THR A 27 6.301 -2.068 6.302 1.00 0.00 N ATOM 352 CA THR A 27 6.780 -3.389 5.859 1.00 0.00 C ATOM 353 C THR A 27 6.673 -3.551 4.327 1.00 0.00 C ATOM 354 O THR A 27 5.960 -2.792 3.663 1.00 0.00 O ATOM 355 CB THR A 27 5.979 -4.510 6.576 1.00 0.00 C ATOM 356 OG1 THR A 27 5.775 -4.160 7.951 1.00 0.00 O ATOM 357 CG2 THR A 27 6.680 -5.865 6.513 1.00 0.00 C ATOM 0 H THR A 27 5.541 -2.117 6.980 1.00 0.00 H new ATOM 0 HA THR A 27 7.834 -3.470 6.125 1.00 0.00 H new ATOM 0 HB THR A 27 5.026 -4.600 6.054 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.820 -4.216 8.165 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.076 -6.611 7.030 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.809 -6.160 5.472 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.656 -5.792 6.993 1.00 0.00 H new ATOM 365 N SER A 28 7.392 -4.549 3.787 1.00 0.00 N ATOM 366 CA SER A 28 7.419 -4.822 2.345 1.00 0.00 C ATOM 367 C SER A 28 6.166 -5.579 1.874 1.00 0.00 C ATOM 368 O SER A 28 6.234 -6.727 1.414 1.00 0.00 O ATOM 369 CB SER A 28 8.684 -5.605 1.994 1.00 0.00 C ATOM 370 OG SER A 28 9.849 -4.843 2.259 1.00 0.00 O ATOM 0 H SER A 28 7.968 -5.186 4.338 1.00 0.00 H new ATOM 0 HA SER A 28 7.426 -3.865 1.823 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.713 -6.531 2.569 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.661 -5.885 0.941 1.00 0.00 H new ATOM 0 HG SER A 28 10.643 -5.368 2.027 1.00 0.00 H new ATOM 376 N GLU A 29 5.021 -4.906 2.004 1.00 0.00 N ATOM 377 CA GLU A 29 3.711 -5.441 1.602 1.00 0.00 C ATOM 378 C GLU A 29 2.773 -4.279 1.303 1.00 0.00 C ATOM 379 O GLU A 29 1.989 -4.316 0.350 1.00 0.00 O ATOM 380 CB GLU A 29 3.094 -6.334 2.700 1.00 0.00 C ATOM 381 CG GLU A 29 3.726 -7.719 2.824 1.00 0.00 C ATOM 382 CD GLU A 29 3.264 -8.681 1.743 1.00 0.00 C ATOM 383 OE1 GLU A 29 2.253 -9.382 1.962 1.00 0.00 O ATOM 384 OE2 GLU A 29 3.915 -8.734 0.677 1.00 0.00 O ATOM 0 H GLU A 29 4.973 -3.965 2.395 1.00 0.00 H new ATOM 0 HA GLU A 29 3.852 -6.058 0.715 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.182 -5.822 3.658 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.029 -6.452 2.498 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.811 -7.623 2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.484 -8.136 3.802 1.00 0.00 H new ATOM 391 N TYR A 30 2.881 -3.257 2.147 1.00 0.00 N ATOM 392 CA TYR A 30 2.089 -2.033 2.045 1.00 0.00 C ATOM 393 C TYR A 30 2.873 -0.946 1.315 1.00 0.00 C ATOM 394 O TYR A 30 2.289 -0.025 0.740 1.00 0.00 O ATOM 395 CB TYR A 30 1.680 -1.531 3.444 1.00 0.00 C ATOM 396 CG TYR A 30 2.024 -2.471 4.603 1.00 0.00 C ATOM 397 CD1 TYR A 30 2.856 -2.050 5.627 1.00 0.00 C ATOM 398 CD2 TYR A 30 1.506 -3.768 4.677 1.00 0.00 C ATOM 399 CE1 TYR A 30 3.161 -2.876 6.690 1.00 0.00 C ATOM 400 CE2 TYR A 30 1.814 -4.602 5.734 1.00 0.00 C ATOM 401 CZ TYR A 30 2.638 -4.150 6.739 1.00 0.00 C ATOM 402 OH TYR A 30 2.942 -4.974 7.798 1.00 0.00 O ATOM 0 H TYR A 30 3.531 -3.255 2.933 1.00 0.00 H new ATOM 0 HA TYR A 30 1.188 -2.261 1.476 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.162 -0.570 3.622 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.604 -1.354 3.448 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.275 -1.055 5.593 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.853 -4.124 3.894 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.807 -2.525 7.481 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.410 -5.603 5.771 1.00 0.00 H new ATOM 0 HH TYR A 30 2.493 -5.837 7.681 1.00 0.00 H new ATOM 412 N CYS A 31 4.206 -1.055 1.369 1.00 0.00 N ATOM 413 CA CYS A 31 5.102 -0.107 0.709 1.00 0.00 C ATOM 414 C CYS A 31 6.300 -0.849 0.111 1.00 0.00 C ATOM 415 O CYS A 31 7.303 -1.093 0.795 1.00 0.00 O ATOM 416 CB CYS A 31 5.558 0.995 1.686 1.00 0.00 C ATOM 417 SG CYS A 31 4.246 1.572 2.817 1.00 0.00 S ATOM 0 H CYS A 31 4.689 -1.801 1.870 1.00 0.00 H new ATOM 0 HA CYS A 31 4.559 0.381 -0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.394 0.620 2.277 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.929 1.844 1.112 1.00 0.00 H new ATOM 422 N SER A 32 6.177 -1.230 -1.172 1.00 0.00 N ATOM 423 CA SER A 32 7.247 -1.970 -1.863 1.00 0.00 C ATOM 424 C SER A 32 7.564 -1.419 -3.258 1.00 0.00 C ATOM 425 O SER A 32 8.638 -1.699 -3.798 1.00 0.00 O ATOM 426 CB SER A 32 6.873 -3.450 -1.977 1.00 0.00 C ATOM 427 OG SER A 32 6.701 -4.033 -0.696 1.00 0.00 O ATOM 0 H SER A 32 5.356 -1.040 -1.747 1.00 0.00 H new ATOM 0 HA SER A 32 8.145 -1.847 -1.257 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.953 -3.553 -2.553 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.652 -3.984 -2.522 1.00 0.00 H new ATOM 0 HG SER A 32 6.461 -4.978 -0.796 1.00 0.00 H new ATOM 433 N ARG A 33 6.621 -0.646 -3.841 1.00 0.00 N ATOM 434 CA ARG A 33 6.756 -0.036 -5.197 1.00 0.00 C ATOM 435 C ARG A 33 6.585 -1.084 -6.307 1.00 0.00 C ATOM 436 O ARG A 33 5.903 -0.834 -7.306 1.00 0.00 O ATOM 437 CB ARG A 33 8.098 0.732 -5.359 1.00 0.00 C ATOM 438 CG ARG A 33 8.151 1.724 -6.530 1.00 0.00 C ATOM 439 CD ARG A 33 7.482 3.057 -6.203 1.00 0.00 C ATOM 440 NE ARG A 33 6.020 2.982 -6.301 1.00 0.00 N ATOM 441 CZ ARG A 33 5.208 4.044 -6.410 1.00 0.00 C ATOM 442 NH1 ARG A 33 5.695 5.284 -6.435 1.00 0.00 N ATOM 443 NH2 ARG A 33 3.898 3.861 -6.499 1.00 0.00 N ATOM 0 H ARG A 33 5.736 -0.422 -3.386 1.00 0.00 H new ATOM 0 HA ARG A 33 5.950 0.691 -5.296 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.300 1.275 -4.436 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.900 0.005 -5.484 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.191 1.902 -6.804 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.664 1.281 -7.399 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.762 3.364 -5.195 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.851 3.824 -6.884 1.00 0.00 H new ATOM 0 HE ARG A 33 5.591 2.057 -6.285 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.701 5.438 -6.371 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.062 6.079 -6.518 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.513 2.917 -6.484 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.275 4.665 -6.582 1.00 0.00 H new ATOM 457 N ALA A 34 7.211 -2.244 -6.115 1.00 0.00 N ATOM 458 CA ALA A 34 7.132 -3.355 -7.070 1.00 0.00 C ATOM 459 C ALA A 34 5.952 -4.271 -6.745 1.00 0.00 C ATOM 460 O ALA A 34 5.413 -4.946 -7.627 1.00 0.00 O ATOM 461 CB ALA A 34 8.433 -4.144 -7.070 1.00 0.00 C ATOM 0 H ALA A 34 7.786 -2.443 -5.297 1.00 0.00 H new ATOM 0 HA ALA A 34 6.974 -2.940 -8.065 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.360 -4.965 -7.783 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.256 -3.488 -7.354 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.616 -4.544 -6.073 1.00 0.00 H new ATOM 467 N ASN A 35 5.567 -4.277 -5.466 1.00 0.00 N ATOM 468 CA ASN A 35 4.445 -5.079 -4.972 1.00 0.00 C ATOM 469 C ASN A 35 3.514 -4.229 -4.103 1.00 0.00 C ATOM 470 O ASN A 35 2.360 -4.602 -3.871 1.00 0.00 O ATOM 471 CB ASN A 35 4.954 -6.281 -4.167 1.00 0.00 C ATOM 472 CG ASN A 35 5.636 -7.321 -5.038 1.00 0.00 C ATOM 473 OD1 ASN A 35 6.845 -7.266 -5.260 1.00 0.00 O ATOM 474 ND2 ASN A 35 4.859 -8.275 -5.537 1.00 0.00 N ATOM 0 H ASN A 35 6.026 -3.724 -4.742 1.00 0.00 H new ATOM 0 HA ASN A 35 3.886 -5.443 -5.834 1.00 0.00 H new ATOM 0 HB2 ASN A 35 5.654 -5.934 -3.407 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.117 -6.743 -3.643 1.00 0.00 H new ATOM 0 HD21 ASN A 35 5.260 -9.001 -6.131 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.861 -8.282 -5.327 1.00 0.00 H new ATOM 481 N GLY A 36 4.033 -3.087 -3.631 1.00 0.00 N ATOM 482 CA GLY A 36 3.262 -2.179 -2.795 1.00 0.00 C ATOM 483 C GLY A 36 3.608 -0.724 -3.053 1.00 0.00 C ATOM 484 O GLY A 36 3.888 -0.345 -4.193 1.00 0.00 O ATOM 0 H GLY A 36 4.986 -2.777 -3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.199 -2.335 -2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.443 -2.413 -1.746 1.00 0.00 H new ATOM 488 N CYS A 37 3.593 0.092 -1.975 1.00 0.00 N ATOM 489 CA CYS A 37 3.901 1.545 -2.027 1.00 0.00 C ATOM 490 C CYS A 37 3.075 2.259 -3.101 1.00 0.00 C ATOM 491 O CYS A 37 3.438 2.277 -4.283 1.00 0.00 O ATOM 492 CB CYS A 37 5.417 1.793 -2.223 1.00 0.00 C ATOM 493 SG CYS A 37 5.893 3.529 -2.534 1.00 0.00 S ATOM 0 H CYS A 37 3.366 -0.238 -1.037 1.00 0.00 H new ATOM 0 HA CYS A 37 3.619 1.972 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.943 1.443 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.763 1.184 -3.058 1.00 0.00 H new ATOM 498 N GLN A 38 1.948 2.818 -2.667 1.00 0.00 N ATOM 499 CA GLN A 38 1.043 3.538 -3.560 1.00 0.00 C ATOM 500 C GLN A 38 0.798 4.946 -3.031 1.00 0.00 C ATOM 501 O GLN A 38 0.733 5.904 -3.807 1.00 0.00 O ATOM 502 CB GLN A 38 -0.280 2.775 -3.711 1.00 0.00 C ATOM 503 CG GLN A 38 -0.105 1.329 -4.171 1.00 0.00 C ATOM 504 CD GLN A 38 -0.005 1.199 -5.681 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.013 1.037 -6.370 1.00 0.00 O ATOM 506 NE2 GLN A 38 1.215 1.267 -6.200 1.00 0.00 N ATOM 0 H GLN A 38 1.638 2.786 -1.696 1.00 0.00 H new ATOM 0 HA GLN A 38 1.505 3.614 -4.544 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.805 2.782 -2.756 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.913 3.301 -4.426 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.794 0.914 -3.715 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.947 0.735 -3.815 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.022 1.402 -5.591 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.346 1.184 -7.208 1.00 0.00 H new ATOM 515 N SER A 39 0.661 5.056 -1.701 1.00 0.00 N ATOM 516 CA SER A 39 0.451 6.341 -1.038 1.00 0.00 C ATOM 517 C SER A 39 1.791 7.059 -0.803 1.00 0.00 C ATOM 518 O SER A 39 2.738 6.875 -1.572 1.00 0.00 O ATOM 519 CB SER A 39 -0.263 6.105 0.289 1.00 0.00 C ATOM 520 OG SER A 39 -0.925 7.278 0.718 1.00 0.00 O ATOM 0 H SER A 39 0.693 4.260 -1.064 1.00 0.00 H new ATOM 0 HA SER A 39 -0.162 6.977 -1.676 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.984 5.294 0.180 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.458 5.792 1.044 1.00 0.00 H new ATOM 0 HG SER A 39 -0.550 7.571 1.575 1.00 0.00 H new ATOM 526 N ASN A 40 1.856 7.877 0.263 1.00 0.00 N ATOM 527 CA ASN A 40 3.067 8.616 0.621 1.00 0.00 C ATOM 528 C ASN A 40 4.083 7.682 1.297 1.00 0.00 C ATOM 529 O ASN A 40 4.208 7.646 2.529 1.00 0.00 O ATOM 530 CB ASN A 40 2.699 9.787 1.541 1.00 0.00 C ATOM 531 CG ASN A 40 3.691 10.935 1.460 1.00 0.00 C ATOM 532 OD1 ASN A 40 3.540 11.846 0.647 1.00 0.00 O ATOM 533 ND2 ASN A 40 4.714 10.894 2.307 1.00 0.00 N ATOM 0 H ASN A 40 1.071 8.040 0.894 1.00 0.00 H new ATOM 0 HA ASN A 40 3.529 9.013 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.706 10.152 1.278 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.645 9.431 2.570 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.413 11.637 2.299 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.801 10.119 2.965 1.00 0.00 H new ATOM 540 N CYS A 41 4.784 6.909 0.466 1.00 0.00 N ATOM 541 CA CYS A 41 5.783 5.955 0.943 1.00 0.00 C ATOM 542 C CYS A 41 7.197 6.456 0.665 1.00 0.00 C ATOM 543 O CYS A 41 7.986 6.664 1.593 1.00 0.00 O ATOM 544 CB CYS A 41 5.558 4.568 0.306 1.00 0.00 C ATOM 545 SG CYS A 41 4.694 4.606 -1.301 1.00 0.00 S ATOM 0 H CYS A 41 4.676 6.927 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 41 5.669 5.859 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.524 4.082 0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.984 3.953 0.999 1.00 0.00 H new ATOM 550 N ARG A 42 7.499 6.642 -0.618 1.00 0.00 N ATOM 551 CA ARG A 42 8.811 7.127 -1.062 1.00 0.00 C ATOM 552 C ARG A 42 8.811 8.643 -1.263 1.00 0.00 C ATOM 553 O ARG A 42 9.852 9.293 -1.115 1.00 0.00 O ATOM 554 CB ARG A 42 9.225 6.431 -2.368 1.00 0.00 C ATOM 555 CG ARG A 42 10.032 5.143 -2.178 1.00 0.00 C ATOM 556 CD ARG A 42 9.152 3.936 -1.859 1.00 0.00 C ATOM 557 NE ARG A 42 8.676 3.947 -0.471 1.00 0.00 N ATOM 558 CZ ARG A 42 8.521 2.856 0.292 1.00 0.00 C ATOM 559 NH1 ARG A 42 8.800 1.641 -0.178 1.00 0.00 N ATOM 560 NH2 ARG A 42 8.082 2.984 1.536 1.00 0.00 N ATOM 0 H ARG A 42 6.845 6.462 -1.380 1.00 0.00 H new ATOM 0 HA ARG A 42 9.531 6.887 -0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.327 6.200 -2.941 1.00 0.00 H new ATOM 0 HB3 ARG A 42 9.814 7.128 -2.965 1.00 0.00 H new ATOM 0 HG2 ARG A 42 10.604 4.941 -3.084 1.00 0.00 H new ATOM 0 HG3 ARG A 42 10.751 5.286 -1.372 1.00 0.00 H new ATOM 0 HD2 ARG A 42 8.297 3.924 -2.534 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.715 3.020 -2.041 1.00 0.00 H new ATOM 0 HE ARG A 42 8.446 4.850 -0.057 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.138 1.529 -1.134 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.676 0.823 0.418 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.864 3.909 1.907 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.962 2.158 2.122 1.00 0.00 H new ATOM 574 N GLY A 43 7.641 9.190 -1.598 1.00 0.00 N ATOM 575 CA GLY A 43 7.503 10.622 -1.820 1.00 0.00 C ATOM 576 C GLY A 43 6.903 11.342 -0.626 1.00 0.00 C ATOM 577 O GLY A 43 7.126 10.887 0.516 1.00 0.00 O ATOM 578 OXT GLY A 43 6.211 12.361 -0.835 1.00 0.00 O ATOM 0 H GLY A 43 6.778 8.659 -1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.482 11.048 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.876 10.792 -2.695 1.00 0.00 H new TER 582 GLY A 43