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= 1.11 USER MOD Set 1.2: A 30 TYR OH : rot -60:sc= 1.28 USER MOD Single : A 1 GLN : amide:sc= 0.931 K(o=0.93,f=-0.0042) USER MOD Single : A 1 GLN N :NH3+ -175:sc= 0 (180deg=-0.0114) USER MOD Single : A 2 ASN : amide:sc= -3.52! C(o=-3.5!,f=-4.4!) USER MOD Single : A 6 GLN : amide:sc= -0.0917 X(o=-0.092,f=0) USER MOD Single : A 9 ASN : amide:sc= -1.94! C(o=-1.9!,f=-3.6!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -1.25 K(o=-1.2,f=-4.8!) USER MOD Single : A 19 SER OG : rot 170: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= 0.333 USER MOD Single : A 35 ASN : amide:sc=-0.00889 X(o=-0.0089,f=-0.0059) USER MOD Single : A 38 GLN :FLIP amide:sc= 0.131 F(o=-5.9!,f=0.13) USER MOD Single : A 39 SER OG : rot 14:sc= 0.58 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.530 -1.270 10.200 1.00 0.00 N ATOM 2 CA GLN A 1 -4.195 -0.818 8.948 1.00 0.00 C ATOM 3 C GLN A 1 -4.513 0.672 9.009 1.00 0.00 C ATOM 4 O GLN A 1 -4.985 1.170 10.034 1.00 0.00 O ATOM 5 CB GLN A 1 -5.484 -1.612 8.711 1.00 0.00 C ATOM 6 CG GLN A 1 -5.251 -3.051 8.274 1.00 0.00 C ATOM 7 CD GLN A 1 -6.542 -3.829 8.115 1.00 0.00 C ATOM 8 OE1 GLN A 1 -7.024 -4.455 9.059 1.00 0.00 O ATOM 9 NE2 GLN A 1 -7.110 -3.794 6.915 1.00 0.00 N ATOM 0 H1 GLN A 1 -3.247 -2.266 10.103 1.00 0.00 H new ATOM 0 H2 GLN A 1 -2.687 -0.686 10.376 1.00 0.00 H new ATOM 0 H3 GLN A 1 -4.190 -1.174 10.998 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.508 -0.995 8.120 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.073 -1.612 9.628 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -6.078 -1.104 7.951 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.709 -3.056 7.328 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.618 -3.551 9.007 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.676 -3.262 6.161 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.980 -4.299 6.748 1.00 0.00 H new ATOM 20 N ASN A 2 -4.246 1.371 7.901 1.00 0.00 N ATOM 21 CA ASN A 2 -4.497 2.812 7.805 1.00 0.00 C ATOM 22 C ASN A 2 -5.257 3.174 6.533 1.00 0.00 C ATOM 23 O ASN A 2 -5.920 4.216 6.483 1.00 0.00 O ATOM 24 CB ASN A 2 -3.178 3.600 7.846 1.00 0.00 C ATOM 25 CG ASN A 2 -2.949 4.273 9.186 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.407 3.671 10.112 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.367 5.529 9.295 1.00 0.00 N ATOM 0 H ASN A 2 -3.854 0.959 7.054 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.112 3.082 8.664 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.348 2.926 7.634 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.184 4.355 7.060 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.243 6.033 10.173 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.812 5.989 8.501 1.00 0.00 H new ATOM 34 N CYS A 3 -5.164 2.310 5.508 1.00 0.00 N ATOM 35 CA CYS A 3 -5.807 2.553 4.208 1.00 0.00 C ATOM 36 C CYS A 3 -5.721 1.310 3.307 1.00 0.00 C ATOM 37 O CYS A 3 -5.140 0.291 3.693 1.00 0.00 O ATOM 38 CB CYS A 3 -5.123 3.776 3.553 1.00 0.00 C ATOM 39 SG CYS A 3 -5.080 3.807 1.728 1.00 0.00 S ATOM 0 H CYS A 3 -4.646 1.433 5.557 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.868 2.760 4.350 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.632 4.676 3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.098 3.830 3.919 1.00 0.00 H new ATOM 44 N GLY A 4 -6.309 1.417 2.104 1.00 0.00 N ATOM 45 CA GLY A 4 -6.287 0.330 1.141 1.00 0.00 C ATOM 46 C GLY A 4 -7.593 0.194 0.381 1.00 0.00 C ATOM 47 O GLY A 4 -7.902 1.022 -0.479 1.00 0.00 O ATOM 0 H GLY A 4 -6.803 2.251 1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.475 0.494 0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.074 -0.605 1.659 1.00 0.00 H new ATOM 51 N ARG A 5 -8.352 -0.856 0.704 1.00 0.00 N ATOM 52 CA ARG A 5 -9.642 -1.127 0.052 1.00 0.00 C ATOM 53 C ARG A 5 -10.721 -1.438 1.086 1.00 0.00 C ATOM 54 O ARG A 5 -11.917 -1.316 0.810 1.00 0.00 O ATOM 55 CB ARG A 5 -9.528 -2.312 -0.917 1.00 0.00 C ATOM 56 CG ARG A 5 -8.406 -2.176 -1.932 1.00 0.00 C ATOM 57 CD ARG A 5 -8.533 -3.200 -3.048 1.00 0.00 C ATOM 58 NE ARG A 5 -7.475 -3.050 -4.055 1.00 0.00 N ATOM 59 CZ ARG A 5 -7.354 -3.810 -5.153 1.00 0.00 C ATOM 60 NH1 ARG A 5 -8.218 -4.789 -5.414 1.00 0.00 N ATOM 61 NH2 ARG A 5 -6.356 -3.584 -5.997 1.00 0.00 N ATOM 0 H ARG A 5 -8.096 -1.538 1.418 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.919 -0.230 -0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.374 -3.225 -0.342 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.473 -2.425 -1.449 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.418 -1.172 -2.356 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.445 -2.299 -1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.492 -4.204 -2.625 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.507 -3.096 -3.527 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.783 -2.315 -3.909 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.990 -4.972 -4.773 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.108 -5.356 -6.255 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.688 -2.837 -5.808 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.257 -4.158 -6.835 1.00 0.00 H new ATOM 75 N GLN A 6 -10.271 -1.839 2.278 1.00 0.00 N ATOM 76 CA GLN A 6 -11.166 -2.203 3.390 1.00 0.00 C ATOM 77 C GLN A 6 -11.590 -0.986 4.217 1.00 0.00 C ATOM 78 O GLN A 6 -12.673 -0.982 4.811 1.00 0.00 O ATOM 79 CB GLN A 6 -10.492 -3.232 4.304 1.00 0.00 C ATOM 80 CG GLN A 6 -10.379 -4.621 3.692 1.00 0.00 C ATOM 81 CD GLN A 6 -9.709 -5.614 4.621 1.00 0.00 C ATOM 82 OE1 GLN A 6 -10.370 -6.287 5.412 1.00 0.00 O ATOM 83 NE2 GLN A 6 -8.388 -5.712 4.529 1.00 0.00 N ATOM 0 H GLN A 6 -9.280 -1.922 2.503 1.00 0.00 H new ATOM 0 HA GLN A 6 -12.063 -2.634 2.946 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.494 -2.877 4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.055 -3.301 5.235 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.375 -4.983 3.436 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.813 -4.560 2.762 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.879 -5.135 3.859 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.882 -6.364 5.128 1.00 0.00 H new ATOM 92 N ALA A 7 -10.732 0.034 4.247 1.00 0.00 N ATOM 93 CA ALA A 7 -10.996 1.269 4.996 1.00 0.00 C ATOM 94 C ALA A 7 -11.785 2.287 4.156 1.00 0.00 C ATOM 95 O ALA A 7 -11.932 3.452 4.547 1.00 0.00 O ATOM 96 CB ALA A 7 -9.677 1.871 5.468 1.00 0.00 C ATOM 0 H ALA A 7 -9.838 0.031 3.756 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.611 1.019 5.860 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.874 2.788 6.024 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.162 1.159 6.113 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.051 2.097 4.605 1.00 0.00 H new ATOM 102 N GLY A 8 -12.309 1.824 3.011 1.00 0.00 N ATOM 103 CA GLY A 8 -13.066 2.688 2.111 1.00 0.00 C ATOM 104 C GLY A 8 -12.179 3.328 1.055 1.00 0.00 C ATOM 105 O GLY A 8 -12.540 4.352 0.470 1.00 0.00 O ATOM 0 H GLY A 8 -12.220 0.859 2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.848 2.107 1.623 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.562 3.468 2.689 1.00 0.00 H new ATOM 109 N ASN A 9 -11.005 2.704 0.816 1.00 0.00 N ATOM 110 CA ASN A 9 -9.998 3.172 -0.160 1.00 0.00 C ATOM 111 C ASN A 9 -9.564 4.623 0.117 1.00 0.00 C ATOM 112 O ASN A 9 -9.945 5.560 -0.596 1.00 0.00 O ATOM 113 CB ASN A 9 -10.496 3.008 -1.612 1.00 0.00 C ATOM 114 CG ASN A 9 -10.628 1.553 -2.024 1.00 0.00 C ATOM 115 OD1 ASN A 9 -9.684 0.953 -2.538 1.00 0.00 O ATOM 116 ND2 ASN A 9 -11.804 0.978 -1.798 1.00 0.00 N ATOM 0 H ASN A 9 -10.727 1.851 1.301 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.119 2.539 -0.038 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.462 3.501 -1.718 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.805 3.512 -2.288 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.952 0.001 -2.053 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -12.559 1.513 -1.369 1.00 0.00 H new ATOM 123 N ARG A 10 -8.779 4.784 1.185 1.00 0.00 N ATOM 124 CA ARG A 10 -8.263 6.092 1.600 1.00 0.00 C ATOM 125 C ARG A 10 -6.830 6.286 1.074 1.00 0.00 C ATOM 126 O ARG A 10 -6.453 5.672 0.072 1.00 0.00 O ATOM 127 CB ARG A 10 -8.317 6.198 3.136 1.00 0.00 C ATOM 128 CG ARG A 10 -9.717 6.419 3.689 1.00 0.00 C ATOM 129 CD ARG A 10 -9.705 6.534 5.205 1.00 0.00 C ATOM 130 NE ARG A 10 -11.049 6.754 5.751 1.00 0.00 N ATOM 131 CZ ARG A 10 -11.321 6.969 7.047 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.352 6.998 7.960 1.00 0.00 N ATOM 133 NH2 ARG A 10 -12.577 7.156 7.429 1.00 0.00 N ATOM 0 H ARG A 10 -8.483 4.014 1.785 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.881 6.884 1.177 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.906 5.286 3.568 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.676 7.019 3.457 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.141 7.326 3.258 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.362 5.592 3.391 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.284 5.625 5.634 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.054 7.357 5.501 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.833 6.743 5.098 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.382 6.855 7.679 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.580 7.163 8.940 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.328 7.136 6.739 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.792 7.320 8.413 1.00 0.00 H new ATOM 147 N ALA A 11 -6.043 7.154 1.735 1.00 0.00 N ATOM 148 CA ALA A 11 -4.650 7.406 1.351 1.00 0.00 C ATOM 149 C ALA A 11 -3.787 7.634 2.589 1.00 0.00 C ATOM 150 O ALA A 11 -4.211 8.325 3.520 1.00 0.00 O ATOM 151 CB ALA A 11 -4.553 8.601 0.413 1.00 0.00 C ATOM 0 H ALA A 11 -6.355 7.694 2.542 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.280 6.526 0.824 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.510 8.768 0.143 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.135 8.405 -0.488 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.945 9.488 0.912 1.00 0.00 H new ATOM 157 N CYS A 12 -2.578 7.054 2.595 1.00 0.00 N ATOM 158 CA CYS A 12 -1.663 7.198 3.730 1.00 0.00 C ATOM 159 C CYS A 12 -0.575 8.227 3.434 1.00 0.00 C ATOM 160 O CYS A 12 0.236 8.041 2.523 1.00 0.00 O ATOM 161 CB CYS A 12 -1.038 5.849 4.089 1.00 0.00 C ATOM 162 SG CYS A 12 -2.190 4.684 4.882 1.00 0.00 S ATOM 0 H CYS A 12 -2.215 6.485 1.830 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.241 7.554 4.583 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.642 5.391 3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.193 6.018 4.756 1.00 0.00 H new ATOM 167 N ALA A 13 -0.574 9.317 4.217 1.00 0.00 N ATOM 168 CA ALA A 13 0.403 10.403 4.059 1.00 0.00 C ATOM 169 C ALA A 13 0.923 10.914 5.413 1.00 0.00 C ATOM 170 O ALA A 13 1.459 12.027 5.504 1.00 0.00 O ATOM 171 CB ALA A 13 -0.217 11.545 3.256 1.00 0.00 C ATOM 0 H ALA A 13 -1.244 9.469 4.971 1.00 0.00 H new ATOM 0 HA ALA A 13 1.261 10.004 3.518 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.512 12.347 3.142 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.512 11.180 2.272 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.094 11.924 3.780 1.00 0.00 H new ATOM 177 N ASN A 14 0.788 10.086 6.460 1.00 0.00 N ATOM 178 CA ASN A 14 1.235 10.456 7.808 1.00 0.00 C ATOM 179 C ASN A 14 2.687 10.027 8.060 1.00 0.00 C ATOM 180 O ASN A 14 3.608 10.838 7.918 1.00 0.00 O ATOM 181 CB ASN A 14 0.289 9.867 8.869 1.00 0.00 C ATOM 182 CG ASN A 14 -1.076 10.530 8.868 1.00 0.00 C ATOM 183 OD1 ASN A 14 -1.299 11.519 9.568 1.00 0.00 O ATOM 184 ND2 ASN A 14 -1.997 9.988 8.080 1.00 0.00 N ATOM 0 H ASN A 14 0.373 9.156 6.397 1.00 0.00 H new ATOM 0 HA ASN A 14 1.203 11.543 7.885 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.170 8.798 8.691 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.741 9.977 9.855 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.933 10.391 8.038 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.768 9.169 7.517 1.00 0.00 H new ATOM 191 N GLN A 15 2.876 8.760 8.430 1.00 0.00 N ATOM 192 CA GLN A 15 4.210 8.207 8.707 1.00 0.00 C ATOM 193 C GLN A 15 4.415 6.864 8.009 1.00 0.00 C ATOM 194 O GLN A 15 5.543 6.509 7.650 1.00 0.00 O ATOM 195 CB GLN A 15 4.430 8.038 10.217 1.00 0.00 C ATOM 196 CG GLN A 15 4.597 9.348 10.981 1.00 0.00 C ATOM 197 CD GLN A 15 3.294 9.854 11.571 1.00 0.00 C ATOM 198 OE1 GLN A 15 2.576 10.633 10.946 1.00 0.00 O ATOM 199 NE2 GLN A 15 2.984 9.411 12.784 1.00 0.00 N ATOM 0 H GLN A 15 2.117 8.089 8.547 1.00 0.00 H new ATOM 0 HA GLN A 15 4.939 8.917 8.316 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.584 7.493 10.636 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.316 7.423 10.376 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.323 9.206 11.782 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.005 10.105 10.311 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.609 8.765 13.266 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.121 9.716 13.233 1.00 0.00 H new ATOM 208 N LEU A 16 3.317 6.132 7.824 1.00 0.00 N ATOM 209 CA LEU A 16 3.346 4.816 7.177 1.00 0.00 C ATOM 210 C LEU A 16 2.908 4.929 5.709 1.00 0.00 C ATOM 211 O LEU A 16 2.833 6.041 5.173 1.00 0.00 O ATOM 212 CB LEU A 16 2.485 3.787 7.961 1.00 0.00 C ATOM 213 CG LEU A 16 1.080 4.236 8.407 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.199 3.026 8.657 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.137 5.087 9.675 1.00 0.00 C ATOM 0 H LEU A 16 2.386 6.430 8.116 1.00 0.00 H new ATOM 0 HA LEU A 16 4.372 4.447 7.189 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.374 2.898 7.341 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.042 3.488 8.849 1.00 0.00 H new ATOM 0 HG LEU A 16 0.660 4.842 7.604 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.791 3.356 8.972 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.113 2.443 7.740 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.642 2.409 9.439 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.128 5.385 9.959 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.585 4.508 10.482 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.739 5.976 9.489 1.00 0.00 H new ATOM 227 N CYS A 17 2.621 3.785 5.055 1.00 0.00 N ATOM 228 CA CYS A 17 2.241 3.797 3.638 1.00 0.00 C ATOM 229 C CYS A 17 1.169 2.786 3.281 1.00 0.00 C ATOM 230 O CYS A 17 1.172 1.649 3.754 1.00 0.00 O ATOM 231 CB CYS A 17 3.456 3.553 2.739 1.00 0.00 C ATOM 232 SG CYS A 17 5.074 3.893 3.514 1.00 0.00 S ATOM 0 H CYS A 17 2.646 2.859 5.481 1.00 0.00 H new ATOM 0 HA CYS A 17 1.829 4.792 3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.440 2.515 2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.360 4.174 1.848 1.00 0.00 H new ATOM 237 N CYS A 18 0.265 3.246 2.413 1.00 0.00 N ATOM 238 CA CYS A 18 -0.854 2.451 1.924 1.00 0.00 C ATOM 239 C CYS A 18 -0.631 1.897 0.517 1.00 0.00 C ATOM 240 O CYS A 18 0.140 2.444 -0.276 1.00 0.00 O ATOM 241 CB CYS A 18 -2.102 3.324 1.913 1.00 0.00 C ATOM 242 SG CYS A 18 -3.596 2.508 1.266 1.00 0.00 S ATOM 0 H CYS A 18 0.293 4.190 2.029 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.961 1.597 2.593 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.301 3.663 2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.902 4.213 1.315 1.00 0.00 H new ATOM 247 N SER A 19 -1.336 0.793 0.247 1.00 0.00 N ATOM 248 CA SER A 19 -1.332 0.125 -1.054 1.00 0.00 C ATOM 249 C SER A 19 -2.757 -0.297 -1.413 1.00 0.00 C ATOM 250 O SER A 19 -3.572 -0.553 -0.521 1.00 0.00 O ATOM 251 CB SER A 19 -0.406 -1.101 -1.050 1.00 0.00 C ATOM 252 OG SER A 19 -0.671 -1.939 0.063 1.00 0.00 O ATOM 0 H SER A 19 -1.932 0.335 0.936 1.00 0.00 H new ATOM 0 HA SER A 19 -0.955 0.825 -1.800 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.540 -1.665 -1.973 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.634 -0.775 -1.024 1.00 0.00 H new ATOM 0 HG SER A 19 -0.187 -2.785 -0.042 1.00 0.00 H new ATOM 258 N GLN A 20 -3.053 -0.370 -2.720 1.00 0.00 N ATOM 259 CA GLN A 20 -4.389 -0.761 -3.204 1.00 0.00 C ATOM 260 C GLN A 20 -4.650 -2.254 -2.955 1.00 0.00 C ATOM 261 O GLN A 20 -4.466 -3.101 -3.840 1.00 0.00 O ATOM 262 CB GLN A 20 -4.547 -0.417 -4.694 1.00 0.00 C ATOM 263 CG GLN A 20 -4.686 1.073 -4.972 1.00 0.00 C ATOM 264 CD GLN A 20 -4.844 1.378 -6.449 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.959 1.429 -6.967 1.00 0.00 O ATOM 266 NE2 GLN A 20 -3.725 1.581 -7.133 1.00 0.00 N ATOM 0 H GLN A 20 -2.385 -0.163 -3.463 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.132 -0.195 -2.643 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.684 -0.799 -5.238 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.424 -0.933 -5.085 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.549 1.461 -4.430 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.808 1.594 -4.589 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.822 1.529 -6.661 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.768 1.789 -8.131 1.00 0.00 H new ATOM 275 N TYR A 21 -5.056 -2.560 -1.712 1.00 0.00 N ATOM 276 CA TYR A 21 -5.338 -3.934 -1.272 1.00 0.00 C ATOM 277 C TYR A 21 -6.173 -3.919 0.011 1.00 0.00 C ATOM 278 O TYR A 21 -7.237 -4.541 0.084 1.00 0.00 O ATOM 279 CB TYR A 21 -4.007 -4.714 -1.062 1.00 0.00 C ATOM 280 CG TYR A 21 -4.094 -5.929 -0.151 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.716 -5.846 1.185 1.00 0.00 C ATOM 282 CD2 TYR A 21 -4.550 -7.149 -0.627 1.00 0.00 C ATOM 283 CE1 TYR A 21 -3.792 -6.948 2.017 1.00 0.00 C ATOM 284 CE2 TYR A 21 -4.631 -8.255 0.197 1.00 0.00 C ATOM 285 CZ TYR A 21 -4.249 -8.149 1.518 1.00 0.00 C ATOM 286 OH TYR A 21 -4.326 -9.248 2.343 1.00 0.00 O ATOM 0 H TYR A 21 -5.198 -1.860 -0.984 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.913 -4.443 -2.045 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -3.639 -5.038 -2.036 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.265 -4.028 -0.653 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.358 -4.906 1.579 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.847 -7.236 -1.662 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.495 -6.868 3.052 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.991 -9.196 -0.191 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.669 -10.014 1.837 1.00 0.00 H new ATOM 296 N GLY A 22 -5.662 -3.199 1.003 1.00 0.00 N ATOM 297 CA GLY A 22 -6.309 -3.099 2.302 1.00 0.00 C ATOM 298 C GLY A 22 -5.300 -3.060 3.433 1.00 0.00 C ATOM 299 O GLY A 22 -5.665 -3.269 4.594 1.00 0.00 O ATOM 0 H GLY A 22 -4.792 -2.671 0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.924 -2.200 2.333 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.978 -3.948 2.441 1.00 0.00 H new ATOM 303 N PHE A 23 -4.028 -2.790 3.094 1.00 0.00 N ATOM 304 CA PHE A 23 -2.968 -2.738 4.093 1.00 0.00 C ATOM 305 C PHE A 23 -2.099 -1.484 3.963 1.00 0.00 C ATOM 306 O PHE A 23 -1.609 -1.155 2.874 1.00 0.00 O ATOM 307 CB PHE A 23 -2.064 -3.982 4.004 1.00 0.00 C ATOM 308 CG PHE A 23 -1.481 -4.450 5.326 1.00 0.00 C ATOM 309 CD1 PHE A 23 -1.409 -5.806 5.609 1.00 0.00 C ATOM 310 CD2 PHE A 23 -1.013 -3.550 6.283 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.889 -6.254 6.808 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.493 -3.996 7.482 1.00 0.00 C ATOM 313 CZ PHE A 23 -0.431 -5.349 7.746 1.00 0.00 C ATOM 0 H PHE A 23 -3.718 -2.607 2.140 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.468 -2.710 5.061 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.639 -4.799 3.568 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.244 -3.768 3.318 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.764 -6.521 4.882 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.058 -2.490 6.084 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.840 -7.313 7.012 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.135 -3.286 8.213 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.025 -5.700 8.684 1.00 0.00 H new ATOM 323 N CYS A 24 -1.954 -0.783 5.091 1.00 0.00 N ATOM 324 CA CYS A 24 -1.101 0.394 5.192 1.00 0.00 C ATOM 325 C CYS A 24 -0.209 0.258 6.430 1.00 0.00 C ATOM 326 O CYS A 24 -0.707 0.023 7.534 1.00 0.00 O ATOM 327 CB CYS A 24 -1.946 1.671 5.258 1.00 0.00 C ATOM 328 SG CYS A 24 -0.980 3.195 5.542 1.00 0.00 S ATOM 0 H CYS A 24 -2.429 -1.021 5.961 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.472 0.466 4.305 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.501 1.775 4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.681 1.566 6.056 1.00 0.00 H new ATOM 333 N GLY A 25 1.106 0.408 6.229 1.00 0.00 N ATOM 334 CA GLY A 25 2.064 0.268 7.318 1.00 0.00 C ATOM 335 C GLY A 25 3.469 0.677 6.915 1.00 0.00 C ATOM 336 O GLY A 25 3.645 1.629 6.155 1.00 0.00 O ATOM 0 H GLY A 25 1.524 0.625 5.324 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.740 0.877 8.162 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.074 -0.768 7.657 1.00 0.00 H new ATOM 340 N SER A 26 4.467 -0.058 7.412 1.00 0.00 N ATOM 341 CA SER A 26 5.873 0.241 7.117 1.00 0.00 C ATOM 342 C SER A 26 6.620 -0.957 6.533 1.00 0.00 C ATOM 343 O SER A 26 7.686 -0.791 5.932 1.00 0.00 O ATOM 344 CB SER A 26 6.580 0.693 8.387 1.00 0.00 C ATOM 345 OG SER A 26 6.076 1.936 8.843 1.00 0.00 O ATOM 0 H SER A 26 4.329 -0.865 8.021 1.00 0.00 H new ATOM 0 HA SER A 26 5.878 1.033 6.368 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.453 -0.060 9.164 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.650 0.779 8.199 1.00 0.00 H new ATOM 0 HG SER A 26 6.547 2.200 9.661 1.00 0.00 H new ATOM 351 N THR A 27 6.058 -2.158 6.711 1.00 0.00 N ATOM 352 CA THR A 27 6.670 -3.402 6.224 1.00 0.00 C ATOM 353 C THR A 27 6.791 -3.421 4.689 1.00 0.00 C ATOM 354 O THR A 27 6.092 -2.680 3.990 1.00 0.00 O ATOM 355 CB THR A 27 5.877 -4.637 6.722 1.00 0.00 C ATOM 356 OG1 THR A 27 5.429 -4.419 8.067 1.00 0.00 O ATOM 357 CG2 THR A 27 6.718 -5.913 6.686 1.00 0.00 C ATOM 0 H THR A 27 5.170 -2.296 7.194 1.00 0.00 H new ATOM 0 HA THR A 27 7.679 -3.446 6.633 1.00 0.00 H new ATOM 0 HB THR A 27 5.028 -4.766 6.051 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.464 -4.579 8.120 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.121 -6.752 7.044 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.041 -6.107 5.663 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.592 -5.791 7.326 1.00 0.00 H new ATOM 365 N SER A 28 7.690 -4.282 4.190 1.00 0.00 N ATOM 366 CA SER A 28 7.964 -4.414 2.756 1.00 0.00 C ATOM 367 C SER A 28 6.897 -5.258 2.043 1.00 0.00 C ATOM 368 O SER A 28 7.157 -6.365 1.554 1.00 0.00 O ATOM 369 CB SER A 28 9.358 -5.011 2.559 1.00 0.00 C ATOM 370 OG SER A 28 9.759 -4.957 1.199 1.00 0.00 O ATOM 0 H SER A 28 8.247 -4.907 4.773 1.00 0.00 H new ATOM 0 HA SER A 28 7.929 -3.422 2.306 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.077 -4.469 3.173 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.363 -6.046 2.900 1.00 0.00 H new ATOM 0 HG SER A 28 10.654 -5.345 1.106 1.00 0.00 H new ATOM 376 N GLU A 29 5.686 -4.705 2.011 1.00 0.00 N ATOM 377 CA GLU A 29 4.524 -5.326 1.366 1.00 0.00 C ATOM 378 C GLU A 29 3.571 -4.226 0.934 1.00 0.00 C ATOM 379 O GLU A 29 2.998 -4.263 -0.159 1.00 0.00 O ATOM 380 CB GLU A 29 3.800 -6.309 2.312 1.00 0.00 C ATOM 381 CG GLU A 29 4.533 -7.630 2.535 1.00 0.00 C ATOM 382 CD GLU A 29 4.367 -8.603 1.380 1.00 0.00 C ATOM 383 OE1 GLU A 29 3.406 -9.402 1.409 1.00 0.00 O ATOM 384 OE2 GLU A 29 5.198 -8.566 0.448 1.00 0.00 O ATOM 0 H GLU A 29 5.479 -3.802 2.437 1.00 0.00 H new ATOM 0 HA GLU A 29 4.866 -5.900 0.505 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.652 -5.823 3.276 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.811 -6.521 1.907 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.594 -7.430 2.685 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.164 -8.094 3.450 1.00 0.00 H new ATOM 391 N TYR A 30 3.425 -3.251 1.826 1.00 0.00 N ATOM 392 CA TYR A 30 2.577 -2.084 1.609 1.00 0.00 C ATOM 393 C TYR A 30 3.414 -0.863 1.238 1.00 0.00 C ATOM 394 O TYR A 30 2.929 0.041 0.550 1.00 0.00 O ATOM 395 CB TYR A 30 1.747 -1.767 2.867 1.00 0.00 C ATOM 396 CG TYR A 30 2.055 -2.644 4.076 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.617 -3.966 4.136 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.773 -2.148 5.158 1.00 0.00 C ATOM 399 CE1 TYR A 30 1.884 -4.760 5.233 1.00 0.00 C ATOM 400 CE2 TYR A 30 3.043 -2.940 6.258 1.00 0.00 C ATOM 401 CZ TYR A 30 2.594 -4.244 6.290 1.00 0.00 C ATOM 402 OH TYR A 30 2.861 -5.032 7.386 1.00 0.00 O ATOM 0 H TYR A 30 3.898 -3.249 2.730 1.00 0.00 H new ATOM 0 HA TYR A 30 1.903 -2.319 0.785 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.912 -0.725 3.141 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.690 -1.869 2.622 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.058 -4.377 3.308 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.126 -1.127 5.139 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.536 -5.782 5.260 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.604 -2.539 7.090 1.00 0.00 H new ATOM 0 HH TYR A 30 2.018 -5.334 7.785 1.00 0.00 H new ATOM 412 N CYS A 31 4.670 -0.850 1.698 1.00 0.00 N ATOM 413 CA CYS A 31 5.578 0.260 1.432 1.00 0.00 C ATOM 414 C CYS A 31 6.898 -0.224 0.827 1.00 0.00 C ATOM 415 O CYS A 31 7.902 -0.399 1.532 1.00 0.00 O ATOM 416 CB CYS A 31 5.837 1.054 2.717 1.00 0.00 C ATOM 417 SG CYS A 31 6.381 2.772 2.434 1.00 0.00 S ATOM 0 H CYS A 31 5.077 -1.600 2.257 1.00 0.00 H new ATOM 0 HA CYS A 31 5.101 0.913 0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.925 1.067 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.595 0.536 3.305 1.00 0.00 H new ATOM 422 N SER A 32 6.880 -0.466 -0.489 1.00 0.00 N ATOM 423 CA SER A 32 8.076 -0.909 -1.218 1.00 0.00 C ATOM 424 C SER A 32 8.063 -0.358 -2.638 1.00 0.00 C ATOM 425 O SER A 32 7.031 -0.373 -3.303 1.00 0.00 O ATOM 426 CB SER A 32 8.182 -2.445 -1.243 1.00 0.00 C ATOM 427 OG SER A 32 6.947 -3.041 -1.596 1.00 0.00 O ATOM 0 H SER A 32 6.050 -0.363 -1.072 1.00 0.00 H new ATOM 0 HA SER A 32 8.950 -0.522 -0.694 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.950 -2.747 -1.955 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.495 -2.806 -0.263 1.00 0.00 H new ATOM 0 HG SER A 32 7.045 -4.016 -1.605 1.00 0.00 H new ATOM 433 N ARG A 33 9.225 0.117 -3.099 1.00 0.00 N ATOM 434 CA ARG A 33 9.356 0.693 -4.444 1.00 0.00 C ATOM 435 C ARG A 33 9.508 -0.398 -5.529 1.00 0.00 C ATOM 436 O ARG A 33 9.767 -0.090 -6.698 1.00 0.00 O ATOM 437 CB ARG A 33 10.557 1.666 -4.459 1.00 0.00 C ATOM 438 CG ARG A 33 10.596 2.639 -5.644 1.00 0.00 C ATOM 439 CD ARG A 33 9.749 3.878 -5.393 1.00 0.00 C ATOM 440 NE ARG A 33 9.779 4.804 -6.532 1.00 0.00 N ATOM 441 CZ ARG A 33 9.844 6.139 -6.431 1.00 0.00 C ATOM 442 NH1 ARG A 33 9.888 6.739 -5.242 1.00 0.00 N ATOM 443 NH2 ARG A 33 9.865 6.879 -7.530 1.00 0.00 N ATOM 0 H ARG A 33 10.091 0.114 -2.560 1.00 0.00 H new ATOM 0 HA ARG A 33 8.442 1.237 -4.681 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.547 2.244 -3.535 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.477 1.082 -4.459 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.627 2.937 -5.834 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.240 2.132 -6.541 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.719 3.580 -5.195 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.110 4.389 -4.500 1.00 0.00 H new ATOM 0 HE ARG A 33 9.748 4.402 -7.469 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.872 6.181 -4.388 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.937 7.756 -5.186 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.832 6.432 -8.446 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.914 7.895 -7.460 1.00 0.00 H new ATOM 457 N ALA A 34 9.322 -1.662 -5.133 1.00 0.00 N ATOM 458 CA ALA A 34 9.431 -2.792 -6.057 1.00 0.00 C ATOM 459 C ALA A 34 8.084 -3.483 -6.273 1.00 0.00 C ATOM 460 O ALA A 34 7.853 -4.086 -7.325 1.00 0.00 O ATOM 461 CB ALA A 34 10.461 -3.789 -5.551 1.00 0.00 C ATOM 0 H ALA A 34 9.094 -1.927 -4.175 1.00 0.00 H new ATOM 0 HA ALA A 34 9.756 -2.399 -7.020 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.532 -4.624 -6.248 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.432 -3.300 -5.471 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.159 -4.159 -4.571 1.00 0.00 H new ATOM 467 N ASN A 35 7.203 -3.389 -5.268 1.00 0.00 N ATOM 468 CA ASN A 35 5.872 -4.012 -5.325 1.00 0.00 C ATOM 469 C ASN A 35 4.802 -3.151 -4.656 1.00 0.00 C ATOM 470 O ASN A 35 3.642 -3.153 -5.078 1.00 0.00 O ATOM 471 CB ASN A 35 5.896 -5.389 -4.652 1.00 0.00 C ATOM 472 CG ASN A 35 6.632 -6.429 -5.475 1.00 0.00 C ATOM 473 OD1 ASN A 35 6.037 -7.117 -6.304 1.00 0.00 O ATOM 474 ND2 ASN A 35 7.935 -6.548 -5.248 1.00 0.00 N ATOM 0 H ASN A 35 7.389 -2.885 -4.401 1.00 0.00 H new ATOM 0 HA ASN A 35 5.618 -4.114 -6.380 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.370 -5.303 -3.674 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.873 -5.724 -4.482 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.483 -7.231 -5.771 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.387 -5.957 -4.551 1.00 0.00 H new ATOM 481 N GLY A 36 5.208 -2.421 -3.617 1.00 0.00 N ATOM 482 CA GLY A 36 4.287 -1.577 -2.865 1.00 0.00 C ATOM 483 C GLY A 36 4.225 -0.147 -3.364 1.00 0.00 C ATOM 484 O GLY A 36 4.058 0.089 -4.563 1.00 0.00 O ATOM 0 H GLY A 36 6.170 -2.399 -3.279 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.289 -2.012 -2.912 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.585 -1.574 -1.816 1.00 0.00 H new ATOM 488 N CYS A 37 4.384 0.805 -2.417 1.00 0.00 N ATOM 489 CA CYS A 37 4.336 2.264 -2.672 1.00 0.00 C ATOM 490 C CYS A 37 3.296 2.659 -3.726 1.00 0.00 C ATOM 491 O CYS A 37 3.577 2.661 -4.932 1.00 0.00 O ATOM 492 CB CYS A 37 5.714 2.813 -3.058 1.00 0.00 C ATOM 493 SG CYS A 37 6.755 3.285 -1.641 1.00 0.00 S ATOM 0 H CYS A 37 4.552 0.578 -1.437 1.00 0.00 H new ATOM 0 HA CYS A 37 4.026 2.716 -1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.240 2.061 -3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.579 3.683 -3.701 1.00 0.00 H new ATOM 498 N GLN A 38 2.093 2.966 -3.255 1.00 0.00 N ATOM 499 CA GLN A 38 1.003 3.373 -4.136 1.00 0.00 C ATOM 500 C GLN A 38 0.477 4.728 -3.679 1.00 0.00 C ATOM 501 O GLN A 38 0.250 5.621 -4.500 1.00 0.00 O ATOM 502 CB GLN A 38 -0.102 2.310 -4.167 1.00 0.00 C ATOM 503 CG GLN A 38 0.423 0.898 -4.444 1.00 0.00 C ATOM 504 CD GLN A 38 -0.391 0.160 -5.489 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.371 -0.613 -5.039 1.00 0.00 O flip ATOM 506 NE2 GLN A 38 -0.136 0.276 -6.688 1.00 0.00 N flip ATOM 0 H GLN A 38 1.847 2.941 -2.266 1.00 0.00 H new ATOM 0 HA GLN A 38 1.372 3.469 -5.157 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.627 2.314 -3.212 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.831 2.576 -4.933 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.460 0.960 -4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.418 0.326 -3.516 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.627 0.882 -6.991 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.688 -0.233 -7.378 1.00 0.00 H new ATOM 515 N SER A 39 0.283 4.869 -2.357 1.00 0.00 N ATOM 516 CA SER A 39 -0.146 6.127 -1.761 1.00 0.00 C ATOM 517 C SER A 39 1.092 6.978 -1.423 1.00 0.00 C ATOM 518 O SER A 39 2.145 6.803 -2.047 1.00 0.00 O ATOM 519 CB SER A 39 -0.975 5.829 -0.511 1.00 0.00 C ATOM 520 OG SER A 39 -1.668 6.981 -0.066 1.00 0.00 O ATOM 0 H SER A 39 0.420 4.115 -1.683 1.00 0.00 H new ATOM 0 HA SER A 39 -0.765 6.690 -2.460 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.688 5.034 -0.726 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.322 5.466 0.283 1.00 0.00 H new ATOM 0 HG SER A 39 -1.651 7.665 -0.768 1.00 0.00 H new ATOM 526 N ASN A 40 0.970 7.892 -0.451 1.00 0.00 N ATOM 527 CA ASN A 40 2.088 8.743 -0.039 1.00 0.00 C ATOM 528 C ASN A 40 3.051 7.972 0.879 1.00 0.00 C ATOM 529 O ASN A 40 2.960 8.043 2.112 1.00 0.00 O ATOM 530 CB ASN A 40 1.559 9.999 0.656 1.00 0.00 C ATOM 531 CG ASN A 40 1.090 11.054 -0.327 1.00 0.00 C ATOM 532 OD1 ASN A 40 -0.074 11.074 -0.727 1.00 0.00 O ATOM 533 ND2 ASN A 40 1.998 11.937 -0.725 1.00 0.00 N ATOM 0 H ASN A 40 0.105 8.059 0.064 1.00 0.00 H new ATOM 0 HA ASN A 40 2.645 9.044 -0.926 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.733 9.726 1.312 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.343 10.418 1.287 1.00 0.00 H new ATOM 0 HD21 ASN A 40 1.742 12.669 -1.388 1.00 0.00 H new ATOM 0 HD22 ASN A 40 2.952 11.884 -0.368 1.00 0.00 H new ATOM 540 N CYS A 41 3.957 7.210 0.252 1.00 0.00 N ATOM 541 CA CYS A 41 4.940 6.406 0.983 1.00 0.00 C ATOM 542 C CYS A 41 6.258 7.155 1.169 1.00 0.00 C ATOM 543 O CYS A 41 6.635 7.984 0.336 1.00 0.00 O ATOM 544 CB CYS A 41 5.195 5.071 0.252 1.00 0.00 C ATOM 545 SG CYS A 41 6.202 5.203 -1.264 1.00 0.00 S ATOM 0 H CYS A 41 4.028 7.135 -0.763 1.00 0.00 H new ATOM 0 HA CYS A 41 4.525 6.204 1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.690 4.386 0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.234 4.626 -0.006 1.00 0.00 H new ATOM 550 N ARG A 42 6.955 6.847 2.284 1.00 0.00 N ATOM 551 CA ARG A 42 8.266 7.452 2.638 1.00 0.00 C ATOM 552 C ARG A 42 8.220 8.996 2.692 1.00 0.00 C ATOM 553 O ARG A 42 9.247 9.669 2.535 1.00 0.00 O ATOM 554 CB ARG A 42 9.367 6.971 1.667 1.00 0.00 C ATOM 555 CG ARG A 42 9.676 5.479 1.774 1.00 0.00 C ATOM 556 CD ARG A 42 10.363 4.947 0.521 1.00 0.00 C ATOM 557 NE ARG A 42 9.465 4.930 -0.642 1.00 0.00 N ATOM 558 CZ ARG A 42 9.707 5.549 -1.807 1.00 0.00 C ATOM 559 NH1 ARG A 42 10.825 6.248 -1.998 1.00 0.00 N ATOM 560 NH2 ARG A 42 8.818 5.470 -2.786 1.00 0.00 N ATOM 0 H ARG A 42 6.626 6.168 2.970 1.00 0.00 H new ATOM 0 HA ARG A 42 8.507 7.112 3.645 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.061 7.197 0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.279 7.536 1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 42 10.314 5.302 2.640 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.751 4.928 1.942 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.233 5.564 0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.728 3.938 0.710 1.00 0.00 H new ATOM 0 HE ARG A 42 8.593 4.409 -0.557 1.00 0.00 H new ATOM 0 HH11 ARG A 42 11.516 6.320 -1.251 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.990 6.711 -2.891 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.956 4.941 -2.651 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.995 5.938 -3.675 1.00 0.00 H new ATOM 574 N GLY A 43 7.021 9.542 2.941 1.00 0.00 N ATOM 575 CA GLY A 43 6.844 10.985 3.016 1.00 0.00 C ATOM 576 C GLY A 43 5.667 11.383 3.885 1.00 0.00 C ATOM 577 O GLY A 43 5.726 12.465 4.506 1.00 0.00 O ATOM 578 OXT GLY A 43 4.683 10.614 3.944 1.00 0.00 O ATOM 0 H GLY A 43 6.168 9.003 3.092 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.753 11.439 3.411 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.700 11.383 2.011 1.00 0.00 H new TER 582 GLY A 43