USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 254 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 133:sc= 1.08 USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= 0.891 USER MOD Single : A 1 GLN :FLIP amide:sc= 0.323 F(o=-0.18,f=0.32) USER MOD Single : A 1 GLN N :NH3+ -107:sc= 0.0241 (180deg=-0.0026) USER MOD Single : A 2 ASN : amide:sc= -0.165 X(o=-0.16,f=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.278 X(o=-0.28,f=-0.58) 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= -0.0981 USER MOD Single : A 35 ASN : amide:sc= -0.0246 X(o=-0.025,f=-0.031) USER MOD Single : A 38 GLN : amide:sc= 0.755 K(o=0.76,f=-7.2!) USER MOD Single : A 39 SER OG : rot 150:sc= -0.0213 USER MOD Single : A 40 ASN :FLIP amide:sc= 0 F(o=-2.7!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -7.393 0.055 10.055 1.00 0.00 N ATOM 2 CA GLN A 1 -6.666 0.154 8.762 1.00 0.00 C ATOM 3 C GLN A 1 -6.494 1.612 8.345 1.00 0.00 C ATOM 4 O GLN A 1 -7.364 2.447 8.613 1.00 0.00 O ATOM 5 CB GLN A 1 -7.416 -0.617 7.664 1.00 0.00 C ATOM 6 CG GLN A 1 -7.320 -2.129 7.802 1.00 0.00 C ATOM 7 CD GLN A 1 -8.072 -2.863 6.709 1.00 0.00 C ATOM 8 OE1 GLN A 1 -9.345 -3.150 6.957 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -7.517 -3.167 5.654 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -6.728 -0.218 10.807 1.00 0.00 H new ATOM 0 H2 GLN A 1 -7.818 0.976 10.286 1.00 0.00 H new ATOM 0 H3 GLN A 1 -8.142 -0.662 9.978 1.00 0.00 H new ATOM 0 HA GLN A 1 -5.679 -0.288 8.897 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -8.466 -0.326 7.681 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -7.020 -0.324 6.692 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -6.272 -2.426 7.779 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -7.715 -2.427 8.773 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.537 -2.927 5.506 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -8.037 -3.659 4.928 1.00 0.00 H new ATOM 20 N ASN A 2 -5.363 1.904 7.691 1.00 0.00 N ATOM 21 CA ASN A 2 -5.056 3.262 7.217 1.00 0.00 C ATOM 22 C ASN A 2 -5.506 3.439 5.772 1.00 0.00 C ATOM 23 O ASN A 2 -5.825 4.550 5.342 1.00 0.00 O ATOM 24 CB ASN A 2 -3.550 3.560 7.328 1.00 0.00 C ATOM 25 CG ASN A 2 -3.081 3.680 8.766 1.00 0.00 C ATOM 26 OD1 ASN A 2 -3.090 4.766 9.345 1.00 0.00 O ATOM 27 ND2 ASN A 2 -2.669 2.561 9.349 1.00 0.00 N ATOM 0 H ASN A 2 -4.642 1.216 7.477 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.599 3.964 7.851 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.990 2.767 6.832 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.327 4.487 6.799 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.343 2.580 10.315 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.679 1.682 8.831 1.00 0.00 H new ATOM 34 N CYS A 3 -5.526 2.323 5.034 1.00 0.00 N ATOM 35 CA CYS A 3 -5.922 2.315 3.626 1.00 0.00 C ATOM 36 C CYS A 3 -6.666 1.035 3.266 1.00 0.00 C ATOM 37 O CYS A 3 -7.093 0.280 4.147 1.00 0.00 O ATOM 38 CB CYS A 3 -4.679 2.411 2.754 1.00 0.00 C ATOM 39 SG CYS A 3 -3.765 3.964 2.913 1.00 0.00 S ATOM 0 H CYS A 3 -5.269 1.405 5.397 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.583 3.165 3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.012 1.585 3.003 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.971 2.282 1.712 1.00 0.00 H new ATOM 44 N GLY A 4 -6.816 0.808 1.955 1.00 0.00 N ATOM 45 CA GLY A 4 -7.469 -0.387 1.474 1.00 0.00 C ATOM 46 C GLY A 4 -8.600 -0.120 0.518 1.00 0.00 C ATOM 47 O GLY A 4 -9.020 1.026 0.335 1.00 0.00 O ATOM 0 H GLY A 4 -6.492 1.440 1.223 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.731 -1.019 0.981 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.851 -0.949 2.326 1.00 0.00 H new ATOM 51 N ARG A 5 -9.091 -1.200 -0.090 1.00 0.00 N ATOM 52 CA ARG A 5 -10.207 -1.131 -1.029 1.00 0.00 C ATOM 53 C ARG A 5 -11.549 -1.239 -0.275 1.00 0.00 C ATOM 54 O ARG A 5 -12.624 -1.248 -0.886 1.00 0.00 O ATOM 55 CB ARG A 5 -10.086 -2.234 -2.117 1.00 0.00 C ATOM 56 CG ARG A 5 -9.852 -3.651 -1.586 1.00 0.00 C ATOM 57 CD ARG A 5 -9.709 -4.654 -2.719 1.00 0.00 C ATOM 58 NE ARG A 5 -9.463 -6.013 -2.224 1.00 0.00 N ATOM 59 CZ ARG A 5 -9.142 -7.060 -2.996 1.00 0.00 C ATOM 60 NH1 ARG A 5 -9.019 -6.932 -4.317 1.00 0.00 N ATOM 61 NH2 ARG A 5 -8.941 -8.246 -2.440 1.00 0.00 N ATOM 0 H ARG A 5 -8.728 -2.142 0.054 1.00 0.00 H new ATOM 0 HA ARG A 5 -10.175 -0.165 -1.533 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -10.997 -2.233 -2.715 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.266 -1.974 -2.786 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.953 -3.666 -0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.683 -3.942 -0.944 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.615 -4.648 -3.325 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.888 -4.351 -3.369 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.542 -6.172 -1.220 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.170 -6.025 -4.758 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.774 -7.741 -4.887 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.031 -8.358 -1.430 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.696 -9.047 -3.022 1.00 0.00 H new ATOM 75 N GLN A 6 -11.455 -1.304 1.063 1.00 0.00 N ATOM 76 CA GLN A 6 -12.625 -1.422 1.945 1.00 0.00 C ATOM 77 C GLN A 6 -12.818 -0.160 2.783 1.00 0.00 C ATOM 78 O GLN A 6 -13.946 0.190 3.140 1.00 0.00 O ATOM 79 CB GLN A 6 -12.481 -2.628 2.888 1.00 0.00 C ATOM 80 CG GLN A 6 -12.275 -3.961 2.182 1.00 0.00 C ATOM 81 CD GLN A 6 -12.357 -5.141 3.130 1.00 0.00 C ATOM 82 OE1 GLN A 6 -11.351 -5.564 3.701 1.00 0.00 O ATOM 83 NE2 GLN A 6 -13.558 -5.680 3.303 1.00 0.00 N ATOM 0 H GLN A 6 -10.566 -1.276 1.562 1.00 0.00 H new ATOM 0 HA GLN A 6 -13.495 -1.562 1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -11.639 -2.452 3.557 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -13.373 -2.695 3.510 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -13.027 -4.074 1.401 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.302 -3.961 1.691 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -14.365 -5.297 2.810 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -13.674 -6.477 3.929 1.00 0.00 H new ATOM 92 N ALA A 7 -11.702 0.514 3.086 1.00 0.00 N ATOM 93 CA ALA A 7 -11.707 1.744 3.892 1.00 0.00 C ATOM 94 C ALA A 7 -12.085 2.981 3.058 1.00 0.00 C ATOM 95 O ALA A 7 -12.074 4.111 3.563 1.00 0.00 O ATOM 96 CB ALA A 7 -10.341 1.934 4.548 1.00 0.00 C ATOM 0 H ALA A 7 -10.773 0.225 2.781 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.469 1.637 4.664 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.348 2.846 5.145 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.125 1.081 5.191 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.574 2.010 3.777 1.00 0.00 H new ATOM 102 N GLY A 8 -12.436 2.749 1.786 1.00 0.00 N ATOM 103 CA GLY A 8 -12.817 3.830 0.886 1.00 0.00 C ATOM 104 C GLY A 8 -11.673 4.281 -0.005 1.00 0.00 C ATOM 105 O GLY A 8 -11.628 5.445 -0.415 1.00 0.00 O ATOM 0 H GLY A 8 -12.462 1.821 1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.650 3.503 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.171 4.678 1.472 1.00 0.00 H new ATOM 109 N ASN A 9 -10.744 3.346 -0.311 1.00 0.00 N ATOM 110 CA ASN A 9 -9.558 3.609 -1.163 1.00 0.00 C ATOM 111 C ASN A 9 -8.741 4.818 -0.657 1.00 0.00 C ATOM 112 O ASN A 9 -8.206 5.608 -1.447 1.00 0.00 O ATOM 113 CB ASN A 9 -9.969 3.802 -2.638 1.00 0.00 C ATOM 114 CG ASN A 9 -10.483 2.522 -3.272 1.00 0.00 C ATOM 115 OD1 ASN A 9 -9.716 1.747 -3.843 1.00 0.00 O ATOM 116 ND2 ASN A 9 -11.788 2.296 -3.175 1.00 0.00 N ATOM 0 H ASN A 9 -10.795 2.385 0.026 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.914 2.732 -1.098 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.741 4.569 -2.699 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.113 4.166 -3.206 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -12.191 1.453 -3.583 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -12.387 2.966 -2.692 1.00 0.00 H new ATOM 123 N ARG A 10 -8.637 4.931 0.676 1.00 0.00 N ATOM 124 CA ARG A 10 -7.903 6.026 1.328 1.00 0.00 C ATOM 125 C ARG A 10 -6.389 5.795 1.285 1.00 0.00 C ATOM 126 O ARG A 10 -5.932 4.662 1.108 1.00 0.00 O ATOM 127 CB ARG A 10 -8.368 6.185 2.781 1.00 0.00 C ATOM 128 CG ARG A 10 -9.748 6.811 2.922 1.00 0.00 C ATOM 129 CD ARG A 10 -10.150 6.952 4.382 1.00 0.00 C ATOM 130 NE ARG A 10 -11.477 7.558 4.531 1.00 0.00 N ATOM 131 CZ ARG A 10 -12.062 7.837 5.705 1.00 0.00 C ATOM 132 NH1 ARG A 10 -11.451 7.573 6.860 1.00 0.00 N ATOM 133 NH2 ARG A 10 -13.268 8.388 5.721 1.00 0.00 N ATOM 0 H ARG A 10 -9.057 4.270 1.329 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.118 6.942 0.777 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.373 5.206 3.260 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.645 6.798 3.318 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.754 7.791 2.446 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.482 6.198 2.399 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.145 5.970 4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.412 7.562 4.904 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.992 7.784 3.680 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.522 7.152 6.861 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.912 7.793 7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.745 8.597 4.844 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.719 8.603 6.610 1.00 0.00 H new ATOM 147 N ALA A 11 -5.627 6.882 1.444 1.00 0.00 N ATOM 148 CA ALA A 11 -4.165 6.826 1.423 1.00 0.00 C ATOM 149 C ALA A 11 -3.579 7.130 2.801 1.00 0.00 C ATOM 150 O ALA A 11 -4.227 7.789 3.621 1.00 0.00 O ATOM 151 CB ALA A 11 -3.630 7.808 0.397 1.00 0.00 C ATOM 0 H ALA A 11 -6.005 7.818 1.590 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.864 5.815 1.148 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.541 7.764 0.384 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.015 7.550 -0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.949 8.817 0.658 1.00 0.00 H new ATOM 157 N CYS A 12 -2.346 6.648 3.054 1.00 0.00 N ATOM 158 CA CYS A 12 -1.677 6.884 4.349 1.00 0.00 C ATOM 159 C CYS A 12 -0.927 8.219 4.334 1.00 0.00 C ATOM 160 O CYS A 12 -0.003 8.404 3.543 1.00 0.00 O ATOM 161 CB CYS A 12 -0.719 5.734 4.687 1.00 0.00 C ATOM 162 SG CYS A 12 -1.555 4.137 4.944 1.00 0.00 S ATOM 0 H CYS A 12 -1.799 6.100 2.389 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.444 6.927 5.122 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.007 5.629 3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.160 5.991 5.587 1.00 0.00 H new ATOM 167 N ALA A 13 -1.329 9.143 5.220 1.00 0.00 N ATOM 168 CA ALA A 13 -0.711 10.475 5.277 1.00 0.00 C ATOM 169 C ALA A 13 -0.364 10.905 6.710 1.00 0.00 C ATOM 170 O ALA A 13 -1.043 11.748 7.310 1.00 0.00 O ATOM 171 CB ALA A 13 -1.614 11.502 4.598 1.00 0.00 C ATOM 0 H ALA A 13 -2.073 8.994 5.901 1.00 0.00 H new ATOM 0 HA ALA A 13 0.234 10.419 4.737 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.147 12.486 4.646 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.764 11.222 3.555 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.577 11.533 5.107 1.00 0.00 H new ATOM 177 N ASN A 14 0.701 10.297 7.250 1.00 0.00 N ATOM 178 CA ASN A 14 1.204 10.599 8.599 1.00 0.00 C ATOM 179 C ASN A 14 2.691 10.257 8.674 1.00 0.00 C ATOM 180 O ASN A 14 3.542 11.139 8.821 1.00 0.00 O ATOM 181 CB ASN A 14 0.420 9.829 9.686 1.00 0.00 C ATOM 182 CG ASN A 14 -0.950 10.421 9.954 1.00 0.00 C ATOM 183 OD1 ASN A 14 -1.936 10.043 9.321 1.00 0.00 O ATOM 184 ND2 ASN A 14 -1.018 11.354 10.895 1.00 0.00 N ATOM 0 H ASN A 14 1.240 9.580 6.764 1.00 0.00 H new ATOM 0 HA ASN A 14 1.061 11.663 8.788 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.307 8.789 9.378 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.997 9.827 10.611 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.913 11.788 11.119 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.175 11.637 11.395 1.00 0.00 H new ATOM 191 N GLN A 15 2.971 8.958 8.562 1.00 0.00 N ATOM 192 CA GLN A 15 4.331 8.397 8.582 1.00 0.00 C ATOM 193 C GLN A 15 4.332 7.055 7.857 1.00 0.00 C ATOM 194 O GLN A 15 5.313 6.673 7.214 1.00 0.00 O ATOM 195 CB GLN A 15 4.841 8.201 10.020 1.00 0.00 C ATOM 196 CG GLN A 15 5.307 9.484 10.691 1.00 0.00 C ATOM 197 CD GLN A 15 5.801 9.257 12.106 1.00 0.00 C ATOM 198 OE1 GLN A 15 5.030 9.325 13.063 1.00 0.00 O ATOM 199 NE2 GLN A 15 7.093 8.984 12.245 1.00 0.00 N ATOM 0 H GLN A 15 2.247 8.248 8.452 1.00 0.00 H new ATOM 0 HA GLN A 15 4.996 9.100 8.081 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.046 7.758 10.619 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.666 7.489 10.008 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.106 9.930 10.099 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.485 10.200 10.708 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.696 8.938 11.423 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.483 8.821 13.173 1.00 0.00 H new ATOM 208 N LEU A 16 3.197 6.356 7.982 1.00 0.00 N ATOM 209 CA LEU A 16 2.964 5.051 7.373 1.00 0.00 C ATOM 210 C LEU A 16 2.784 5.115 5.858 1.00 0.00 C ATOM 211 O LEU A 16 2.707 6.198 5.270 1.00 0.00 O ATOM 212 CB LEU A 16 1.703 4.443 7.997 1.00 0.00 C ATOM 213 CG LEU A 16 1.884 3.811 9.368 1.00 0.00 C ATOM 214 CD1 LEU A 16 1.866 4.865 10.471 1.00 0.00 C ATOM 215 CD2 LEU A 16 0.810 2.763 9.612 1.00 0.00 C ATOM 0 H LEU A 16 2.401 6.694 8.522 1.00 0.00 H new ATOM 0 HA LEU A 16 3.847 4.441 7.562 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.946 5.223 8.074 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.312 3.686 7.317 1.00 0.00 H new ATOM 0 HG LEU A 16 2.859 3.325 9.389 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.998 4.381 11.439 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.676 5.576 10.308 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.912 5.392 10.456 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.952 2.319 10.597 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.173 3.231 9.563 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.880 1.986 8.850 1.00 0.00 H new ATOM 227 N CYS A 17 2.719 3.923 5.249 1.00 0.00 N ATOM 228 CA CYS A 17 2.537 3.786 3.796 1.00 0.00 C ATOM 229 C CYS A 17 1.741 2.532 3.454 1.00 0.00 C ATOM 230 O CYS A 17 1.979 1.461 4.020 1.00 0.00 O ATOM 231 CB CYS A 17 3.893 3.781 3.062 1.00 0.00 C ATOM 232 SG CYS A 17 5.303 3.209 4.070 1.00 0.00 S ATOM 0 H CYS A 17 2.790 3.034 5.744 1.00 0.00 H new ATOM 0 HA CYS A 17 1.969 4.652 3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.812 3.144 2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.103 4.790 2.708 1.00 0.00 H new ATOM 237 N CYS A 18 0.793 2.686 2.517 1.00 0.00 N ATOM 238 CA CYS A 18 -0.086 1.583 2.117 1.00 0.00 C ATOM 239 C CYS A 18 -0.086 1.267 0.618 1.00 0.00 C ATOM 240 O CYS A 18 0.638 1.874 -0.176 1.00 0.00 O ATOM 241 CB CYS A 18 -1.514 1.941 2.511 1.00 0.00 C ATOM 242 SG CYS A 18 -2.033 3.589 1.925 1.00 0.00 S ATOM 0 H CYS A 18 0.618 3.562 2.025 1.00 0.00 H new ATOM 0 HA CYS A 18 0.297 0.697 2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.194 1.190 2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.604 1.904 3.597 1.00 0.00 H new ATOM 247 N SER A 19 -0.942 0.283 0.280 1.00 0.00 N ATOM 248 CA SER A 19 -1.164 -0.190 -1.087 1.00 0.00 C ATOM 249 C SER A 19 -2.659 -0.446 -1.316 1.00 0.00 C ATOM 250 O SER A 19 -3.436 -0.491 -0.356 1.00 0.00 O ATOM 251 CB SER A 19 -0.368 -1.482 -1.345 1.00 0.00 C ATOM 252 OG SER A 19 -0.627 -2.453 -0.343 1.00 0.00 O ATOM 0 H SER A 19 -1.507 -0.211 0.970 1.00 0.00 H new ATOM 0 HA SER A 19 -0.820 0.577 -1.781 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.631 -1.885 -2.323 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.698 -1.257 -1.370 1.00 0.00 H new ATOM 0 HG SER A 19 -0.110 -3.264 -0.532 1.00 0.00 H new ATOM 258 N GLN A 20 -3.058 -0.615 -2.590 1.00 0.00 N ATOM 259 CA GLN A 20 -4.461 -0.885 -2.946 1.00 0.00 C ATOM 260 C GLN A 20 -4.854 -2.304 -2.509 1.00 0.00 C ATOM 261 O GLN A 20 -4.789 -3.264 -3.287 1.00 0.00 O ATOM 262 CB GLN A 20 -4.686 -0.691 -4.455 1.00 0.00 C ATOM 263 CG GLN A 20 -4.658 0.764 -4.901 1.00 0.00 C ATOM 264 CD GLN A 20 -4.877 0.921 -6.393 1.00 0.00 C ATOM 265 OE1 GLN A 20 -6.010 1.056 -6.854 1.00 0.00 O ATOM 266 NE2 GLN A 20 -3.790 0.903 -7.155 1.00 0.00 N ATOM 0 H GLN A 20 -2.427 -0.569 -3.390 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.098 -0.174 -2.420 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.920 -1.243 -5.000 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.647 -1.126 -4.728 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.427 1.319 -4.364 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.699 1.205 -4.630 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.870 0.789 -6.729 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.875 1.004 -8.167 1.00 0.00 H new ATOM 275 N TYR A 21 -5.240 -2.413 -1.228 1.00 0.00 N ATOM 276 CA TYR A 21 -5.619 -3.692 -0.602 1.00 0.00 C ATOM 277 C TYR A 21 -6.225 -3.439 0.780 1.00 0.00 C ATOM 278 O TYR A 21 -7.422 -3.649 0.998 1.00 0.00 O ATOM 279 CB TYR A 21 -4.382 -4.638 -0.502 1.00 0.00 C ATOM 280 CG TYR A 21 -4.545 -5.837 0.423 1.00 0.00 C ATOM 281 CD1 TYR A 21 -4.078 -5.798 1.734 1.00 0.00 C ATOM 282 CD2 TYR A 21 -5.159 -6.998 -0.016 1.00 0.00 C ATOM 283 CE1 TYR A 21 -4.222 -6.885 2.575 1.00 0.00 C ATOM 284 CE2 TYR A 21 -5.307 -8.090 0.818 1.00 0.00 C ATOM 285 CZ TYR A 21 -4.837 -8.028 2.112 1.00 0.00 C ATOM 286 OH TYR A 21 -4.982 -9.113 2.946 1.00 0.00 O ATOM 0 H TYR A 21 -5.299 -1.615 -0.595 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.368 -4.182 -1.224 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.144 -5.002 -1.501 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.526 -4.054 -0.163 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.595 -4.904 2.100 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.529 -7.051 -1.029 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.855 -6.839 3.590 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.788 -8.987 0.458 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.437 -9.836 2.466 1.00 0.00 H new ATOM 296 N GLY A 22 -5.371 -2.986 1.693 1.00 0.00 N ATOM 297 CA GLY A 22 -5.772 -2.706 3.060 1.00 0.00 C ATOM 298 C GLY A 22 -4.639 -2.876 4.045 1.00 0.00 C ATOM 299 O GLY A 22 -4.875 -3.232 5.203 1.00 0.00 O ATOM 0 H GLY A 22 -4.385 -2.804 1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.152 -1.686 3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.592 -3.369 3.337 1.00 0.00 H new ATOM 303 N PHE A 23 -3.406 -2.622 3.587 1.00 0.00 N ATOM 304 CA PHE A 23 -2.243 -2.741 4.450 1.00 0.00 C ATOM 305 C PHE A 23 -1.380 -1.485 4.404 1.00 0.00 C ATOM 306 O PHE A 23 -1.040 -0.986 3.322 1.00 0.00 O ATOM 307 CB PHE A 23 -1.382 -3.962 4.086 1.00 0.00 C ATOM 308 CG PHE A 23 -0.746 -4.665 5.271 1.00 0.00 C ATOM 309 CD1 PHE A 23 -0.198 -3.952 6.339 1.00 0.00 C ATOM 310 CD2 PHE A 23 -0.700 -6.050 5.316 1.00 0.00 C ATOM 311 CE1 PHE A 23 0.370 -4.608 7.414 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.130 -6.709 6.388 1.00 0.00 C ATOM 313 CZ PHE A 23 0.404 -5.988 7.439 1.00 0.00 C ATOM 0 H PHE A 23 -3.198 -2.336 2.630 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.626 -2.872 5.462 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.001 -4.678 3.546 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.594 -3.643 3.404 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.218 -2.872 6.325 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.116 -6.623 4.500 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.787 -4.042 8.234 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.102 -7.789 6.405 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.847 -6.503 8.278 1.00 0.00 H new ATOM 323 N CYS A 24 -1.054 -0.986 5.600 1.00 0.00 N ATOM 324 CA CYS A 24 -0.209 0.193 5.771 1.00 0.00 C ATOM 325 C CYS A 24 0.845 -0.066 6.843 1.00 0.00 C ATOM 326 O CYS A 24 0.568 -0.744 7.837 1.00 0.00 O ATOM 327 CB CYS A 24 -1.053 1.400 6.171 1.00 0.00 C ATOM 328 SG CYS A 24 -0.209 2.999 5.946 1.00 0.00 S ATOM 0 H CYS A 24 -1.372 -1.393 6.480 1.00 0.00 H new ATOM 0 HA CYS A 24 0.284 0.401 4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.971 1.399 5.584 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.343 1.298 7.217 1.00 0.00 H new ATOM 333 N GLY A 25 2.048 0.477 6.634 1.00 0.00 N ATOM 334 CA GLY A 25 3.128 0.296 7.593 1.00 0.00 C ATOM 335 C GLY A 25 4.464 0.799 7.084 1.00 0.00 C ATOM 336 O GLY A 25 4.555 1.913 6.560 1.00 0.00 O ATOM 0 H GLY A 25 2.292 1.038 5.818 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.878 0.818 8.516 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.214 -0.762 7.839 1.00 0.00 H new ATOM 340 N SER A 26 5.501 -0.031 7.249 1.00 0.00 N ATOM 341 CA SER A 26 6.863 0.310 6.823 1.00 0.00 C ATOM 342 C SER A 26 7.549 -0.853 6.105 1.00 0.00 C ATOM 343 O SER A 26 8.562 -0.659 5.428 1.00 0.00 O ATOM 344 CB SER A 26 7.702 0.704 8.035 1.00 0.00 C ATOM 345 OG SER A 26 7.257 1.927 8.595 1.00 0.00 O ATOM 0 H SER A 26 5.420 -0.952 7.679 1.00 0.00 H new ATOM 0 HA SER A 26 6.783 1.143 6.125 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.650 -0.083 8.787 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.748 0.795 7.742 1.00 0.00 H new ATOM 0 HG SER A 26 7.812 2.153 9.370 1.00 0.00 H new ATOM 351 N THR A 27 6.984 -2.059 6.256 1.00 0.00 N ATOM 352 CA THR A 27 7.534 -3.279 5.648 1.00 0.00 C ATOM 353 C THR A 27 7.445 -3.241 4.112 1.00 0.00 C ATOM 354 O THR A 27 6.662 -2.472 3.544 1.00 0.00 O ATOM 355 CB THR A 27 6.809 -4.534 6.198 1.00 0.00 C ATOM 356 OG1 THR A 27 6.539 -4.369 7.597 1.00 0.00 O ATOM 357 CG2 THR A 27 7.625 -5.809 6.001 1.00 0.00 C ATOM 0 H THR A 27 6.136 -2.216 6.801 1.00 0.00 H new ATOM 0 HA THR A 27 8.589 -3.332 5.917 1.00 0.00 H new ATOM 0 HB THR A 27 5.880 -4.636 5.637 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.610 -4.620 7.783 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.074 -6.659 6.403 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.807 -5.964 4.937 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.578 -5.715 6.522 1.00 0.00 H new ATOM 365 N SER A 28 8.262 -4.082 3.462 1.00 0.00 N ATOM 366 CA SER A 28 8.323 -4.160 1.999 1.00 0.00 C ATOM 367 C SER A 28 7.170 -4.995 1.420 1.00 0.00 C ATOM 368 O SER A 28 7.372 -6.074 0.846 1.00 0.00 O ATOM 369 CB SER A 28 9.672 -4.733 1.567 1.00 0.00 C ATOM 370 OG SER A 28 10.740 -3.892 1.968 1.00 0.00 O ATOM 0 H SER A 28 8.897 -4.725 3.936 1.00 0.00 H new ATOM 0 HA SER A 28 8.217 -3.150 1.604 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.804 -5.724 2.000 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.688 -4.854 0.484 1.00 0.00 H new ATOM 0 HG SER A 28 11.591 -4.284 1.680 1.00 0.00 H new ATOM 376 N GLU A 29 5.956 -4.467 1.589 1.00 0.00 N ATOM 377 CA GLU A 29 4.717 -5.095 1.102 1.00 0.00 C ATOM 378 C GLU A 29 3.659 -4.019 0.920 1.00 0.00 C ATOM 379 O GLU A 29 2.819 -4.090 0.019 1.00 0.00 O ATOM 380 CB GLU A 29 4.195 -6.166 2.085 1.00 0.00 C ATOM 381 CG GLU A 29 4.969 -7.482 2.064 1.00 0.00 C ATOM 382 CD GLU A 29 4.612 -8.362 0.877 1.00 0.00 C ATOM 383 OE1 GLU A 29 3.674 -9.177 1.004 1.00 0.00 O ATOM 384 OE2 GLU A 29 5.270 -8.232 -0.177 1.00 0.00 O ATOM 0 H GLU A 29 5.799 -3.582 2.072 1.00 0.00 H new ATOM 0 HA GLU A 29 4.932 -5.588 0.154 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.226 -5.758 3.095 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.149 -6.371 1.856 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.038 -7.268 2.042 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.772 -8.028 2.986 1.00 0.00 H new ATOM 391 N TYR A 30 3.728 -3.033 1.809 1.00 0.00 N ATOM 392 CA TYR A 30 2.824 -1.890 1.822 1.00 0.00 C ATOM 393 C TYR A 30 3.585 -0.591 1.532 1.00 0.00 C ATOM 394 O TYR A 30 2.974 0.477 1.407 1.00 0.00 O ATOM 395 CB TYR A 30 2.108 -1.782 3.188 1.00 0.00 C ATOM 396 CG TYR A 30 2.628 -2.718 4.277 1.00 0.00 C ATOM 397 CD1 TYR A 30 3.355 -2.229 5.358 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.371 -4.089 4.232 1.00 0.00 C ATOM 399 CE1 TYR A 30 3.802 -3.074 6.356 1.00 0.00 C ATOM 400 CE2 TYR A 30 2.821 -4.935 5.223 1.00 0.00 C ATOM 401 CZ TYR A 30 3.532 -4.424 6.284 1.00 0.00 C ATOM 402 OH TYR A 30 3.975 -5.265 7.278 1.00 0.00 O ATOM 0 H TYR A 30 4.426 -3.006 2.553 1.00 0.00 H new ATOM 0 HA TYR A 30 2.079 -2.041 1.041 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.194 -0.755 3.544 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.046 -1.980 3.039 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.573 -1.173 5.418 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.808 -4.495 3.404 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.362 -2.678 7.190 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.616 -5.994 5.167 1.00 0.00 H new ATOM 0 HH TYR A 30 3.700 -6.184 7.076 1.00 0.00 H new ATOM 412 N CYS A 31 4.921 -0.692 1.415 1.00 0.00 N ATOM 413 CA CYS A 31 5.769 0.473 1.150 1.00 0.00 C ATOM 414 C CYS A 31 6.812 0.205 0.047 1.00 0.00 C ATOM 415 O CYS A 31 7.811 0.927 -0.065 1.00 0.00 O ATOM 416 CB CYS A 31 6.456 0.916 2.449 1.00 0.00 C ATOM 417 SG CYS A 31 5.302 1.193 3.832 1.00 0.00 S ATOM 0 H CYS A 31 5.432 -1.571 1.501 1.00 0.00 H new ATOM 0 HA CYS A 31 5.127 1.274 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.184 0.159 2.741 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.011 1.835 2.261 1.00 0.00 H new ATOM 422 N SER A 32 6.561 -0.822 -0.779 1.00 0.00 N ATOM 423 CA SER A 32 7.465 -1.181 -1.877 1.00 0.00 C ATOM 424 C SER A 32 6.995 -0.557 -3.189 1.00 0.00 C ATOM 425 O SER A 32 5.808 -0.600 -3.511 1.00 0.00 O ATOM 426 CB SER A 32 7.549 -2.700 -2.026 1.00 0.00 C ATOM 427 OG SER A 32 8.187 -3.288 -0.908 1.00 0.00 O ATOM 0 H SER A 32 5.737 -1.418 -0.705 1.00 0.00 H new ATOM 0 HA SER A 32 8.456 -0.793 -1.640 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.546 -3.114 -2.135 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.098 -2.949 -2.934 1.00 0.00 H new ATOM 0 HG SER A 32 8.226 -4.260 -1.028 1.00 0.00 H new ATOM 433 N ARG A 33 7.942 -0.007 -3.958 1.00 0.00 N ATOM 434 CA ARG A 33 7.631 0.651 -5.240 1.00 0.00 C ATOM 435 C ARG A 33 7.364 -0.360 -6.380 1.00 0.00 C ATOM 436 O ARG A 33 7.802 -0.174 -7.524 1.00 0.00 O ATOM 437 CB ARG A 33 8.744 1.650 -5.613 1.00 0.00 C ATOM 438 CG ARG A 33 10.160 1.067 -5.663 1.00 0.00 C ATOM 439 CD ARG A 33 11.186 2.128 -6.029 1.00 0.00 C ATOM 440 NE ARG A 33 12.547 1.582 -6.083 1.00 0.00 N ATOM 441 CZ ARG A 33 13.646 2.298 -6.359 1.00 0.00 C ATOM 442 NH1 ARG A 33 13.575 3.603 -6.613 1.00 0.00 N ATOM 443 NH2 ARG A 33 14.829 1.698 -6.380 1.00 0.00 N ATOM 0 H ARG A 33 8.933 -0.003 -3.717 1.00 0.00 H new ATOM 0 HA ARG A 33 6.701 1.204 -5.106 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.512 2.080 -6.587 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.731 2.468 -4.893 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.411 0.635 -4.694 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.196 0.258 -6.392 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.931 2.561 -6.996 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.148 2.936 -5.298 1.00 0.00 H new ATOM 0 HE ARG A 33 12.665 0.586 -5.897 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.672 4.077 -6.600 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.424 4.129 -6.821 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.898 0.699 -6.187 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.670 2.236 -6.589 1.00 0.00 H new ATOM 457 N ALA A 34 6.623 -1.419 -6.042 1.00 0.00 N ATOM 458 CA ALA A 34 6.255 -2.476 -6.990 1.00 0.00 C ATOM 459 C ALA A 34 4.840 -2.978 -6.713 1.00 0.00 C ATOM 460 O ALA A 34 4.063 -3.217 -7.641 1.00 0.00 O ATOM 461 CB ALA A 34 7.251 -3.631 -6.932 1.00 0.00 C ATOM 0 H ALA A 34 6.260 -1.568 -5.101 1.00 0.00 H new ATOM 0 HA ALA A 34 6.282 -2.053 -7.994 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.956 -4.402 -7.644 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.247 -3.266 -7.184 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.263 -4.051 -5.926 1.00 0.00 H new ATOM 467 N ASN A 35 4.529 -3.131 -5.423 1.00 0.00 N ATOM 468 CA ASN A 35 3.213 -3.604 -4.963 1.00 0.00 C ATOM 469 C ASN A 35 2.820 -2.963 -3.627 1.00 0.00 C ATOM 470 O ASN A 35 1.653 -3.023 -3.226 1.00 0.00 O ATOM 471 CB ASN A 35 3.209 -5.132 -4.808 1.00 0.00 C ATOM 472 CG ASN A 35 3.228 -5.857 -6.142 1.00 0.00 C ATOM 473 OD1 ASN A 35 4.292 -6.157 -6.684 1.00 0.00 O ATOM 474 ND2 ASN A 35 2.047 -6.140 -6.678 1.00 0.00 N ATOM 0 H ASN A 35 5.181 -2.931 -4.664 1.00 0.00 H new ATOM 0 HA ASN A 35 2.485 -3.311 -5.720 1.00 0.00 H new ATOM 0 HB2 ASN A 35 4.076 -5.436 -4.222 1.00 0.00 H new ATOM 0 HB3 ASN A 35 2.324 -5.434 -4.248 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.997 -6.625 -7.574 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.190 -5.873 -6.194 1.00 0.00 H new ATOM 481 N GLY A 36 3.801 -2.348 -2.949 1.00 0.00 N ATOM 482 CA GLY A 36 3.560 -1.716 -1.656 1.00 0.00 C ATOM 483 C GLY A 36 3.210 -0.241 -1.756 1.00 0.00 C ATOM 484 O GLY A 36 2.036 0.125 -1.727 1.00 0.00 O ATOM 0 H GLY A 36 4.764 -2.278 -3.279 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.749 -2.240 -1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.448 -1.829 -1.035 1.00 0.00 H new ATOM 488 N CYS A 37 4.239 0.606 -1.866 1.00 0.00 N ATOM 489 CA CYS A 37 4.067 2.061 -1.972 1.00 0.00 C ATOM 490 C CYS A 37 3.240 2.439 -3.212 1.00 0.00 C ATOM 491 O CYS A 37 3.764 2.509 -4.331 1.00 0.00 O ATOM 492 CB CYS A 37 5.451 2.735 -1.986 1.00 0.00 C ATOM 493 SG CYS A 37 5.482 4.471 -2.558 1.00 0.00 S ATOM 0 H CYS A 37 5.213 0.304 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 37 3.510 2.418 -1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.864 2.697 -0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.113 2.150 -2.624 1.00 0.00 H new ATOM 498 N GLN A 38 1.938 2.656 -2.993 1.00 0.00 N ATOM 499 CA GLN A 38 1.018 3.025 -4.076 1.00 0.00 C ATOM 500 C GLN A 38 0.300 4.326 -3.749 1.00 0.00 C ATOM 501 O GLN A 38 0.102 5.172 -4.626 1.00 0.00 O ATOM 502 CB GLN A 38 -0.018 1.919 -4.335 1.00 0.00 C ATOM 503 CG GLN A 38 0.565 0.515 -4.359 1.00 0.00 C ATOM 504 CD GLN A 38 -0.304 -0.472 -5.113 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.170 -1.125 -4.534 1.00 0.00 O ATOM 506 NE2 GLN A 38 -0.076 -0.585 -6.417 1.00 0.00 N ATOM 0 H GLN A 38 1.497 2.583 -2.076 1.00 0.00 H new ATOM 0 HA GLN A 38 1.615 3.158 -4.978 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.787 1.968 -3.564 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.510 2.113 -5.288 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.553 0.545 -4.818 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.699 0.165 -3.335 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.653 -0.024 -6.858 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.630 -1.233 -6.977 1.00 0.00 H new ATOM 515 N SER A 39 -0.087 4.475 -2.475 1.00 0.00 N ATOM 516 CA SER A 39 -0.777 5.656 -1.997 1.00 0.00 C ATOM 517 C SER A 39 0.242 6.721 -1.559 1.00 0.00 C ATOM 518 O SER A 39 1.343 6.778 -2.115 1.00 0.00 O ATOM 519 CB SER A 39 -1.677 5.216 -0.848 1.00 0.00 C ATOM 520 OG SER A 39 -3.044 5.274 -1.213 1.00 0.00 O ATOM 0 H SER A 39 0.075 3.772 -1.754 1.00 0.00 H new ATOM 0 HA SER A 39 -1.383 6.111 -2.780 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.421 4.199 -0.552 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.502 5.854 0.018 1.00 0.00 H new ATOM 0 HG SER A 39 -3.543 4.589 -0.721 1.00 0.00 H new ATOM 526 N ASN A 40 -0.122 7.572 -0.583 1.00 0.00 N ATOM 527 CA ASN A 40 0.781 8.608 -0.071 1.00 0.00 C ATOM 528 C ASN A 40 1.933 7.964 0.716 1.00 0.00 C ATOM 529 O ASN A 40 1.892 7.844 1.947 1.00 0.00 O ATOM 530 CB ASN A 40 0.008 9.599 0.801 1.00 0.00 C ATOM 531 CG ASN A 40 -0.691 10.669 -0.014 1.00 0.00 C ATOM 532 OD1 ASN A 40 -1.928 10.398 -0.411 1.00 0.00 O flip ATOM 533 ND2 ASN A 40 -0.125 11.728 -0.286 1.00 0.00 N flip ATOM 0 H ASN A 40 -1.038 7.559 -0.135 1.00 0.00 H new ATOM 0 HA ASN A 40 1.207 9.156 -0.912 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -0.730 9.058 1.393 1.00 0.00 H new ATOM 0 HB3 ASN A 40 0.695 10.072 1.503 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.827 11.896 0.039 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -0.608 12.438 -0.837 1.00 0.00 H new ATOM 540 N CYS A 41 2.950 7.531 -0.026 1.00 0.00 N ATOM 541 CA CYS A 41 4.112 6.864 0.551 1.00 0.00 C ATOM 542 C CYS A 41 5.401 7.617 0.234 1.00 0.00 C ATOM 543 O CYS A 41 5.498 8.294 -0.793 1.00 0.00 O ATOM 544 CB CYS A 41 4.191 5.429 0.017 1.00 0.00 C ATOM 545 SG CYS A 41 3.808 5.286 -1.760 1.00 0.00 S ATOM 0 H CYS A 41 2.991 7.633 -1.040 1.00 0.00 H new ATOM 0 HA CYS A 41 3.999 6.847 1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.193 5.039 0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.499 4.803 0.580 1.00 0.00 H new