USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 10 ASN : amide:sc= -1.84! C(o=-1.1!,f=-1.4!) USER MOD Set 1.2: A 39 TYR OH : rot 104:sc= 0.693 USER MOD Set 2.1: A 24 GLN : amide:sc= 0.506 X(o=1.3,f=1.3) USER MOD Set 2.2: A 43 SER OG : rot -145:sc= 0.783 USER MOD Single : A 8 SER OG : rot 180:sc= 0.143 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 12 TYR OH : rot -13:sc= 0.505 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -53:sc= 1.07 USER MOD Single : A 30 ASN : amide:sc= -0.0019 X(o=-0.0019,f=0) USER MOD Single : A 31 THR OG1 : rot -24:sc= 0.614 USER MOD Single : A 35 THR OG1 : rot -32:sc= 0.415 USER MOD Single : A 37 GLN : amide:sc= -1.2 K(o=-1.2,f=-9.8!) USER MOD Single : A 41 ASN : amide:sc= 0.143 K(o=0.14,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 1.415 -7.116 9.507 1.00 0.00 N ATOM 91 CA CYS A 7 0.762 -7.272 8.205 1.00 0.00 C ATOM 92 C CYS A 7 1.707 -7.874 7.178 1.00 0.00 C ATOM 93 O CYS A 7 2.900 -7.569 7.165 1.00 0.00 O ATOM 94 CB CYS A 7 0.272 -5.920 7.684 1.00 0.00 C ATOM 95 SG CYS A 7 -1.333 -5.386 8.358 1.00 0.00 S ATOM 0 HA CYS A 7 -0.084 -7.945 8.349 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.020 -5.162 7.918 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.197 -5.969 6.598 1.00 0.00 H new ATOM 100 N SER A 8 1.165 -8.707 6.297 1.00 0.00 N ATOM 101 CA SER A 8 1.970 -9.315 5.250 1.00 0.00 C ATOM 102 C SER A 8 2.639 -8.220 4.434 1.00 0.00 C ATOM 103 O SER A 8 2.126 -7.108 4.339 1.00 0.00 O ATOM 104 CB SER A 8 1.108 -10.200 4.347 1.00 0.00 C ATOM 105 OG SER A 8 -0.221 -10.288 4.831 1.00 0.00 O ATOM 0 H SER A 8 0.181 -8.974 6.288 1.00 0.00 H new ATOM 0 HA SER A 8 2.732 -9.945 5.708 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.103 -9.795 3.335 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.543 -11.198 4.289 1.00 0.00 H new ATOM 0 HG SER A 8 -0.749 -10.858 4.234 1.00 0.00 H new ATOM 111 N GLN A 9 3.791 -8.525 3.863 1.00 0.00 N ATOM 112 CA GLN A 9 4.522 -7.545 3.079 1.00 0.00 C ATOM 113 C GLN A 9 3.617 -6.836 2.082 1.00 0.00 C ATOM 114 O GLN A 9 2.820 -7.462 1.385 1.00 0.00 O ATOM 115 CB GLN A 9 5.700 -8.201 2.356 1.00 0.00 C ATOM 116 CG GLN A 9 7.019 -7.472 2.557 1.00 0.00 C ATOM 117 CD GLN A 9 7.358 -6.552 1.401 1.00 0.00 C ATOM 118 OE1 GLN A 9 6.883 -5.418 1.335 1.00 0.00 O ATOM 119 NE2 GLN A 9 8.183 -7.038 0.481 1.00 0.00 N ATOM 0 H GLN A 9 4.239 -9.439 3.927 1.00 0.00 H new ATOM 0 HA GLN A 9 4.908 -6.795 3.770 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.805 -9.228 2.707 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.480 -8.249 1.290 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.972 -6.890 3.478 1.00 0.00 H new ATOM 0 HG3 GLN A 9 7.818 -8.202 2.682 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.553 -7.984 0.576 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.447 -6.466 -0.321 1.00 0.00 H new ATOM 128 N ASN A 10 3.753 -5.518 2.035 1.00 0.00 N ATOM 129 CA ASN A 10 2.959 -4.690 1.140 1.00 0.00 C ATOM 130 C ASN A 10 1.491 -4.695 1.535 1.00 0.00 C ATOM 131 O ASN A 10 0.613 -4.527 0.690 1.00 0.00 O ATOM 132 CB ASN A 10 3.118 -5.157 -0.309 1.00 0.00 C ATOM 133 CG ASN A 10 3.572 -4.046 -1.232 1.00 0.00 C ATOM 134 OD1 ASN A 10 4.502 -4.219 -2.017 1.00 0.00 O ATOM 135 ND2 ASN A 10 2.913 -2.896 -1.144 1.00 0.00 N ATOM 0 H ASN A 10 4.412 -4.996 2.612 1.00 0.00 H new ATOM 0 HA ASN A 10 3.327 -3.668 1.224 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.839 -5.973 -0.347 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.168 -5.555 -0.665 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.173 -2.112 -1.743 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.147 -2.797 -0.478 1.00 0.00 H new ATOM 142 N GLU A 11 1.229 -4.877 2.821 1.00 0.00 N ATOM 143 CA GLU A 11 -0.146 -4.888 3.304 1.00 0.00 C ATOM 144 C GLU A 11 -0.358 -3.875 4.413 1.00 0.00 C ATOM 145 O GLU A 11 0.529 -3.649 5.234 1.00 0.00 O ATOM 146 CB GLU A 11 -0.552 -6.293 3.756 1.00 0.00 C ATOM 147 CG GLU A 11 -1.844 -6.792 3.123 1.00 0.00 C ATOM 148 CD GLU A 11 -1.740 -8.226 2.642 1.00 0.00 C ATOM 149 OE1 GLU A 11 -0.738 -8.557 1.974 1.00 0.00 O ATOM 150 OE2 GLU A 11 -2.662 -9.018 2.933 1.00 0.00 O ATOM 0 H GLU A 11 1.938 -5.017 3.541 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.790 -4.598 2.473 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.252 -6.989 3.515 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.664 -6.298 4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.654 -6.714 3.848 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.105 -6.149 2.283 1.00 0.00 H new ATOM 157 N TYR A 12 -1.543 -3.252 4.428 1.00 0.00 N ATOM 158 CA TYR A 12 -1.837 -2.248 5.456 1.00 0.00 C ATOM 159 C TYR A 12 -3.144 -2.546 6.182 1.00 0.00 C ATOM 160 O TYR A 12 -4.206 -2.635 5.568 1.00 0.00 O ATOM 161 CB TYR A 12 -1.860 -0.837 4.860 1.00 0.00 C ATOM 162 CG TYR A 12 -3.154 -0.457 4.169 1.00 0.00 C ATOM 163 CD1 TYR A 12 -4.226 0.043 4.896 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.298 -0.588 2.795 1.00 0.00 C ATOM 165 CE1 TYR A 12 -5.406 0.399 4.273 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.476 -0.236 2.164 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.526 0.257 2.907 1.00 0.00 C ATOM 168 OH TYR A 12 -6.700 0.611 2.283 1.00 0.00 O ATOM 0 H TYR A 12 -2.295 -3.419 3.759 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.033 -2.297 6.190 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.666 -0.119 5.657 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.043 -0.747 4.144 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.136 0.155 5.966 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.476 -0.971 2.209 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.231 0.787 4.853 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.573 -0.347 1.094 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.402 0.738 2.955 1.00 0.00 H new ATOM 178 N PHE A 13 -3.047 -2.690 7.501 1.00 0.00 N ATOM 179 CA PHE A 13 -4.207 -2.979 8.342 1.00 0.00 C ATOM 180 C PHE A 13 -5.138 -1.779 8.429 1.00 0.00 C ATOM 181 O PHE A 13 -4.952 -0.901 9.270 1.00 0.00 O ATOM 182 CB PHE A 13 -3.755 -3.376 9.751 1.00 0.00 C ATOM 183 CG PHE A 13 -4.891 -3.664 10.690 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.684 -4.787 10.516 1.00 0.00 C ATOM 185 CD2 PHE A 13 -5.166 -2.811 11.746 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.729 -5.054 11.379 1.00 0.00 C ATOM 187 CE2 PHE A 13 -6.210 -3.072 12.612 1.00 0.00 C ATOM 188 CZ PHE A 13 -6.992 -4.196 12.428 1.00 0.00 C ATOM 0 H PHE A 13 -2.169 -2.611 8.015 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.749 -3.807 7.885 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.118 -4.258 9.684 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.146 -2.574 10.167 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.483 -5.461 9.696 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.557 -1.931 11.894 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.340 -5.933 11.233 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.415 -2.399 13.431 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.808 -4.403 13.104 1.00 0.00 H new ATOM 198 N ASP A 14 -6.156 -1.760 7.580 1.00 0.00 N ATOM 199 CA ASP A 14 -7.123 -0.669 7.597 1.00 0.00 C ATOM 200 C ASP A 14 -7.941 -0.727 8.874 1.00 0.00 C ATOM 201 O ASP A 14 -8.867 -1.523 8.987 1.00 0.00 O ATOM 202 CB ASP A 14 -8.046 -0.746 6.380 1.00 0.00 C ATOM 203 CG ASP A 14 -8.459 0.625 5.882 1.00 0.00 C ATOM 204 OD1 ASP A 14 -8.768 1.494 6.725 1.00 0.00 O ATOM 205 OD2 ASP A 14 -8.473 0.829 4.650 1.00 0.00 O ATOM 0 H ASP A 14 -6.334 -2.478 6.878 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.582 0.276 7.559 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.541 -1.284 5.578 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.936 -1.320 6.638 1.00 0.00 H new ATOM 210 N SER A 15 -7.591 0.114 9.840 1.00 0.00 N ATOM 211 CA SER A 15 -8.299 0.147 11.113 1.00 0.00 C ATOM 212 C SER A 15 -9.806 0.240 10.898 1.00 0.00 C ATOM 213 O SER A 15 -10.590 -0.139 11.767 1.00 0.00 O ATOM 214 CB SER A 15 -7.817 1.324 11.963 1.00 0.00 C ATOM 215 OG SER A 15 -7.951 2.548 11.262 1.00 0.00 O ATOM 0 H SER A 15 -6.823 0.781 9.766 1.00 0.00 H new ATOM 0 HA SER A 15 -8.084 -0.782 11.641 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.391 1.367 12.889 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.774 1.173 12.241 1.00 0.00 H new ATOM 0 HG SER A 15 -7.638 3.285 11.827 1.00 0.00 H new ATOM 221 N LEU A 16 -10.205 0.733 9.730 1.00 0.00 N ATOM 222 CA LEU A 16 -11.619 0.857 9.406 1.00 0.00 C ATOM 223 C LEU A 16 -12.164 -0.462 8.867 1.00 0.00 C ATOM 224 O LEU A 16 -13.362 -0.732 8.950 1.00 0.00 O ATOM 225 CB LEU A 16 -11.837 1.972 8.381 1.00 0.00 C ATOM 226 CG LEU A 16 -13.187 2.684 8.478 1.00 0.00 C ATOM 227 CD1 LEU A 16 -13.102 3.862 9.436 1.00 0.00 C ATOM 228 CD2 LEU A 16 -13.643 3.146 7.102 1.00 0.00 C ATOM 0 H LEU A 16 -9.572 1.051 8.996 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.157 1.109 10.320 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.044 2.711 8.496 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.737 1.550 7.381 1.00 0.00 H new ATOM 0 HG LEU A 16 -13.922 1.979 8.867 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -14.072 4.356 9.492 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -12.819 3.506 10.426 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.354 4.570 9.077 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -14.605 3.651 7.188 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.907 3.835 6.687 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -13.744 2.283 6.443 1.00 0.00 H new ATOM 240 N LEU A 17 -11.273 -1.278 8.307 1.00 0.00 N ATOM 241 CA LEU A 17 -11.652 -2.564 7.743 1.00 0.00 C ATOM 242 C LEU A 17 -11.256 -3.721 8.659 1.00 0.00 C ATOM 243 O LEU A 17 -11.815 -4.813 8.559 1.00 0.00 O ATOM 244 CB LEU A 17 -10.978 -2.740 6.385 1.00 0.00 C ATOM 245 CG LEU A 17 -11.243 -1.617 5.384 1.00 0.00 C ATOM 246 CD1 LEU A 17 -10.365 -1.780 4.152 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.714 -1.587 4.993 1.00 0.00 C ATOM 0 H LEU A 17 -10.278 -1.066 8.234 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.736 -2.577 7.633 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.902 -2.824 6.538 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.312 -3.682 5.949 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.994 -0.668 5.858 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.568 -0.971 3.451 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.316 -1.750 4.446 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.581 -2.736 3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.884 -0.781 4.279 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.989 -2.539 4.538 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.323 -1.420 5.881 1.00 0.00 H new ATOM 259 N HIS A 18 -10.274 -3.492 9.532 1.00 0.00 N ATOM 260 CA HIS A 18 -9.802 -4.537 10.430 1.00 0.00 C ATOM 261 C HIS A 18 -9.239 -5.689 9.614 1.00 0.00 C ATOM 262 O HIS A 18 -9.652 -6.841 9.758 1.00 0.00 O ATOM 263 CB HIS A 18 -10.931 -5.038 11.318 1.00 0.00 C ATOM 264 CG HIS A 18 -11.410 -4.028 12.313 1.00 0.00 C ATOM 265 ND1 HIS A 18 -10.571 -3.385 13.198 1.00 0.00 N ATOM 266 CD2 HIS A 18 -12.653 -3.549 12.561 1.00 0.00 C ATOM 267 CE1 HIS A 18 -11.274 -2.555 13.947 1.00 0.00 C ATOM 268 NE2 HIS A 18 -12.540 -2.636 13.580 1.00 0.00 N ATOM 0 H HIS A 18 -9.795 -2.597 9.633 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.022 -4.122 11.069 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.768 -5.340 10.689 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.595 -5.928 11.850 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -13.563 -3.832 12.052 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.881 -1.919 14.726 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -13.310 -2.106 13.988 1.00 0.00 H new ATOM 277 N ALA A 19 -8.306 -5.354 8.745 1.00 0.00 N ATOM 278 CA ALA A 19 -7.679 -6.319 7.875 1.00 0.00 C ATOM 279 C ALA A 19 -6.551 -5.685 7.098 1.00 0.00 C ATOM 280 O ALA A 19 -6.667 -4.564 6.603 1.00 0.00 O ATOM 281 CB ALA A 19 -8.683 -6.875 6.884 1.00 0.00 C ATOM 0 H ALA A 19 -7.963 -4.401 8.625 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.291 -7.121 8.503 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.191 -7.601 6.237 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.496 -7.362 7.424 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.085 -6.063 6.279 1.00 0.00 H new ATOM 287 N CYS A 20 -5.479 -6.422 6.969 1.00 0.00 N ATOM 288 CA CYS A 20 -4.344 -5.951 6.207 1.00 0.00 C ATOM 289 C CYS A 20 -4.730 -5.882 4.734 1.00 0.00 C ATOM 290 O CYS A 20 -4.862 -6.903 4.057 1.00 0.00 O ATOM 291 CB CYS A 20 -3.127 -6.856 6.395 1.00 0.00 C ATOM 292 SG CYS A 20 -2.548 -6.996 8.117 1.00 0.00 S ATOM 0 H CYS A 20 -5.364 -7.349 7.379 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.069 -4.959 6.566 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.370 -7.852 6.025 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.310 -6.478 5.780 1.00 0.00 H new ATOM 297 N ILE A 21 -4.928 -4.666 4.264 1.00 0.00 N ATOM 298 CA ILE A 21 -5.320 -4.404 2.894 1.00 0.00 C ATOM 299 C ILE A 21 -4.106 -4.029 2.057 1.00 0.00 C ATOM 300 O ILE A 21 -3.246 -3.284 2.520 1.00 0.00 O ATOM 301 CB ILE A 21 -6.312 -3.230 2.845 1.00 0.00 C ATOM 302 CG1 ILE A 21 -7.229 -3.215 4.078 1.00 0.00 C ATOM 303 CG2 ILE A 21 -7.133 -3.261 1.565 1.00 0.00 C ATOM 304 CD1 ILE A 21 -8.048 -4.476 4.269 1.00 0.00 C ATOM 0 H ILE A 21 -4.820 -3.824 4.829 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.782 -5.308 2.497 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.728 -2.310 2.854 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.619 -3.056 4.967 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.907 -2.365 4.000 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -7.826 -2.420 1.557 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.468 -3.192 0.704 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.694 -4.194 1.515 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.665 -4.377 5.162 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.689 -4.629 3.400 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.380 -5.330 4.382 1.00 0.00 H new ATOM 316 N PRO A 22 -4.002 -4.520 0.814 1.00 0.00 N ATOM 317 CA PRO A 22 -2.862 -4.191 -0.036 1.00 0.00 C ATOM 318 C PRO A 22 -2.827 -2.706 -0.392 1.00 0.00 C ATOM 319 O PRO A 22 -3.815 -1.996 -0.202 1.00 0.00 O ATOM 320 CB PRO A 22 -3.071 -5.056 -1.285 1.00 0.00 C ATOM 321 CG PRO A 22 -4.531 -5.349 -1.306 1.00 0.00 C ATOM 322 CD PRO A 22 -4.957 -5.420 0.139 1.00 0.00 C ATOM 0 HA PRO A 22 -1.910 -4.385 0.459 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.760 -4.529 -2.187 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.484 -5.973 -1.233 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.078 -4.570 -1.837 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.734 -6.289 -1.820 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.987 -5.088 0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.897 -6.437 0.528 1.00 0.00 H new ATOM 330 N CYS A 23 -1.688 -2.235 -0.903 1.00 0.00 N ATOM 331 CA CYS A 23 -1.551 -0.820 -1.273 1.00 0.00 C ATOM 332 C CYS A 23 -1.028 -0.659 -2.699 1.00 0.00 C ATOM 333 O CYS A 23 -1.284 0.357 -3.345 1.00 0.00 O ATOM 334 CB CYS A 23 -0.632 -0.072 -0.294 1.00 0.00 C ATOM 335 SG CYS A 23 -1.082 1.676 -0.054 1.00 0.00 S ATOM 0 H CYS A 23 -0.856 -2.801 -1.069 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.548 -0.383 -1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.655 -0.579 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.394 -0.127 -0.659 1.00 0.00 H new ATOM 340 N GLN A 24 -0.307 -1.660 -3.195 1.00 0.00 N ATOM 341 CA GLN A 24 0.230 -1.607 -4.552 1.00 0.00 C ATOM 342 C GLN A 24 -0.887 -1.356 -5.554 1.00 0.00 C ATOM 343 O GLN A 24 -0.758 -0.531 -6.459 1.00 0.00 O ATOM 344 CB GLN A 24 0.968 -2.910 -4.882 1.00 0.00 C ATOM 345 CG GLN A 24 1.281 -3.085 -6.360 1.00 0.00 C ATOM 346 CD GLN A 24 2.268 -2.056 -6.876 1.00 0.00 C ATOM 347 OE1 GLN A 24 3.461 -2.117 -6.574 1.00 0.00 O ATOM 348 NE2 GLN A 24 1.776 -1.103 -7.658 1.00 0.00 N ATOM 0 H GLN A 24 -0.082 -2.513 -2.682 1.00 0.00 H new ATOM 0 HA GLN A 24 0.940 -0.782 -4.615 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.900 -2.941 -4.317 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.364 -3.753 -4.547 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.684 -4.084 -6.526 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.357 -3.015 -6.933 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.781 -1.091 -7.883 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.393 -0.383 -8.034 1.00 0.00 H new ATOM 357 N LEU A 25 -1.984 -2.068 -5.371 1.00 0.00 N ATOM 358 CA LEU A 25 -3.142 -1.931 -6.237 1.00 0.00 C ATOM 359 C LEU A 25 -3.826 -0.579 -6.035 1.00 0.00 C ATOM 360 O LEU A 25 -4.739 -0.219 -6.779 1.00 0.00 O ATOM 361 CB LEU A 25 -4.136 -3.066 -5.977 1.00 0.00 C ATOM 362 CG LEU A 25 -3.959 -4.299 -6.865 1.00 0.00 C ATOM 363 CD1 LEU A 25 -4.301 -5.565 -6.095 1.00 0.00 C ATOM 364 CD2 LEU A 25 -4.819 -4.184 -8.114 1.00 0.00 C ATOM 0 H LEU A 25 -2.098 -2.753 -4.624 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.798 -1.987 -7.270 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.049 -3.373 -4.935 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.147 -2.681 -6.113 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.914 -4.356 -7.171 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.169 -6.432 -6.743 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.643 -5.654 -5.231 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.337 -5.518 -5.759 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.680 -5.070 -8.734 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.867 -4.102 -7.828 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.526 -3.298 -8.677 1.00 0.00 H new ATOM 376 N ARG A 26 -3.387 0.168 -5.021 1.00 0.00 N ATOM 377 CA ARG A 26 -3.966 1.474 -4.733 1.00 0.00 C ATOM 378 C ARG A 26 -3.035 2.606 -5.145 1.00 0.00 C ATOM 379 O ARG A 26 -3.401 3.779 -5.086 1.00 0.00 O ATOM 380 CB ARG A 26 -4.308 1.598 -3.247 1.00 0.00 C ATOM 381 CG ARG A 26 -4.899 0.333 -2.646 1.00 0.00 C ATOM 382 CD ARG A 26 -6.183 -0.071 -3.351 1.00 0.00 C ATOM 383 NE ARG A 26 -7.213 0.958 -3.229 1.00 0.00 N ATOM 384 CZ ARG A 26 -7.955 1.138 -2.139 1.00 0.00 C ATOM 385 NH1 ARG A 26 -7.788 0.359 -1.078 1.00 0.00 N ATOM 386 NH2 ARG A 26 -8.867 2.099 -2.109 1.00 0.00 N ATOM 0 H ARG A 26 -2.636 -0.110 -4.390 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.881 1.557 -5.319 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.405 1.863 -2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.015 2.417 -3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.174 -0.478 -2.716 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.099 0.491 -1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.977 -0.256 -4.405 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.551 -1.006 -2.929 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.373 1.574 -4.026 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.088 -0.383 -1.095 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.360 0.502 -0.245 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.000 2.701 -2.922 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.436 2.237 -1.273 1.00 0.00 H new ATOM 400 N CYS A 27 -1.840 2.242 -5.564 1.00 0.00 N ATOM 401 CA CYS A 27 -0.853 3.228 -6.001 1.00 0.00 C ATOM 402 C CYS A 27 -1.274 3.840 -7.342 1.00 0.00 C ATOM 403 O CYS A 27 -2.048 4.797 -7.375 1.00 0.00 O ATOM 404 CB CYS A 27 0.552 2.608 -6.103 1.00 0.00 C ATOM 405 SG CYS A 27 1.808 3.732 -6.795 1.00 0.00 S ATOM 0 H CYS A 27 -1.522 1.274 -5.614 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.810 4.019 -5.252 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.871 2.290 -5.110 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.499 1.713 -6.723 1.00 0.00 H new ATOM 410 N SER A 28 -0.773 3.274 -8.444 1.00 0.00 N ATOM 411 CA SER A 28 -1.102 3.741 -9.784 1.00 0.00 C ATOM 412 C SER A 28 -1.139 5.263 -9.864 1.00 0.00 C ATOM 413 O SER A 28 -1.874 5.835 -10.668 1.00 0.00 O ATOM 414 CB SER A 28 -2.438 3.150 -10.205 1.00 0.00 C ATOM 415 OG SER A 28 -2.512 2.994 -11.613 1.00 0.00 O ATOM 0 H SER A 28 -0.130 2.482 -8.427 1.00 0.00 H new ATOM 0 HA SER A 28 -0.320 3.407 -10.466 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.579 2.183 -9.722 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.247 3.797 -9.866 1.00 0.00 H new ATOM 0 HG SER A 28 -3.381 2.611 -11.854 1.00 0.00 H new ATOM 421 N SER A 29 -0.335 5.905 -9.027 1.00 0.00 N ATOM 422 CA SER A 29 -0.264 7.361 -8.997 1.00 0.00 C ATOM 423 C SER A 29 -1.618 7.971 -8.667 1.00 0.00 C ATOM 424 O SER A 29 -2.667 7.425 -9.010 1.00 0.00 O ATOM 425 CB SER A 29 0.234 7.892 -10.337 1.00 0.00 C ATOM 426 OG SER A 29 -0.822 7.988 -11.278 1.00 0.00 O ATOM 0 H SER A 29 0.279 5.440 -8.358 1.00 0.00 H new ATOM 0 HA SER A 29 0.438 7.647 -8.214 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.688 8.873 -10.196 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.011 7.234 -10.725 1.00 0.00 H new ATOM 0 HG SER A 29 -1.289 7.128 -11.334 1.00 0.00 H new ATOM 432 N ASN A 30 -1.576 9.109 -7.996 1.00 0.00 N ATOM 433 CA ASN A 30 -2.789 9.822 -7.601 1.00 0.00 C ATOM 434 C ASN A 30 -3.509 9.086 -6.476 1.00 0.00 C ATOM 435 O ASN A 30 -4.691 8.755 -6.588 1.00 0.00 O ATOM 436 CB ASN A 30 -3.725 9.994 -8.801 1.00 0.00 C ATOM 437 CG ASN A 30 -4.692 11.147 -8.621 1.00 0.00 C ATOM 438 OD1 ASN A 30 -4.331 12.310 -8.808 1.00 0.00 O ATOM 439 ND2 ASN A 30 -5.929 10.831 -8.257 1.00 0.00 N ATOM 0 H ASN A 30 -0.710 9.566 -7.709 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.498 10.808 -7.238 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.131 10.159 -9.700 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.287 9.073 -8.954 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.624 11.565 -8.121 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.184 9.854 -8.113 1.00 0.00 H new ATOM 446 N THR A 31 -2.787 8.841 -5.388 1.00 0.00 N ATOM 447 CA THR A 31 -3.335 8.153 -4.237 1.00 0.00 C ATOM 448 C THR A 31 -2.410 8.309 -3.030 1.00 0.00 C ATOM 449 O THR A 31 -1.825 7.333 -2.564 1.00 0.00 O ATOM 450 CB THR A 31 -3.542 6.671 -4.552 1.00 0.00 C ATOM 451 OG1 THR A 31 -4.441 6.508 -5.635 1.00 0.00 O ATOM 452 CG2 THR A 31 -4.084 5.878 -3.382 1.00 0.00 C ATOM 0 H THR A 31 -1.810 9.115 -5.284 1.00 0.00 H new ATOM 0 HA THR A 31 -4.300 8.599 -3.997 1.00 0.00 H new ATOM 0 HB THR A 31 -2.552 6.289 -4.800 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.021 7.295 -5.700 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.207 4.835 -3.675 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.387 5.941 -2.546 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.049 6.286 -3.081 1.00 0.00 H new ATOM 460 N PRO A 32 -2.253 9.549 -2.517 1.00 0.00 N ATOM 461 CA PRO A 32 -1.388 9.847 -1.372 1.00 0.00 C ATOM 462 C PRO A 32 -1.396 8.753 -0.306 1.00 0.00 C ATOM 463 O PRO A 32 -2.224 8.762 0.605 1.00 0.00 O ATOM 464 CB PRO A 32 -1.965 11.160 -0.809 1.00 0.00 C ATOM 465 CG PRO A 32 -3.107 11.535 -1.708 1.00 0.00 C ATOM 466 CD PRO A 32 -2.889 10.774 -3.005 1.00 0.00 C ATOM 0 HA PRO A 32 -0.344 9.920 -1.676 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.305 11.027 0.218 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -1.207 11.944 -0.795 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -4.063 11.269 -1.256 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -3.127 12.610 -1.885 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -3.825 10.572 -3.525 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -2.250 11.320 -3.699 1.00 0.00 H new ATOM 474 N PRO A 33 -0.455 7.798 -0.408 1.00 0.00 N ATOM 475 CA PRO A 33 -0.314 6.692 0.525 1.00 0.00 C ATOM 476 C PRO A 33 0.634 7.015 1.656 1.00 0.00 C ATOM 477 O PRO A 33 1.814 6.713 1.588 1.00 0.00 O ATOM 478 CB PRO A 33 0.253 5.571 -0.355 1.00 0.00 C ATOM 479 CG PRO A 33 0.728 6.225 -1.625 1.00 0.00 C ATOM 480 CD PRO A 33 0.569 7.712 -1.448 1.00 0.00 C ATOM 0 HA PRO A 33 -1.255 6.437 1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.073 5.060 0.149 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.509 4.820 -0.566 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.769 5.970 -1.822 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.147 5.875 -2.478 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.501 8.186 -1.140 1.00 0.00 H new ATOM 0 HD3 PRO A 33 0.253 8.199 -2.370 1.00 0.00 H new ATOM 488 N LEU A 34 0.120 7.618 2.717 1.00 0.00 N ATOM 489 CA LEU A 34 0.972 7.947 3.851 1.00 0.00 C ATOM 490 C LEU A 34 1.729 6.710 4.304 1.00 0.00 C ATOM 491 O LEU A 34 2.918 6.776 4.615 1.00 0.00 O ATOM 492 CB LEU A 34 0.169 8.540 5.016 1.00 0.00 C ATOM 493 CG LEU A 34 -0.768 9.693 4.650 1.00 0.00 C ATOM 494 CD1 LEU A 34 -1.403 10.279 5.903 1.00 0.00 C ATOM 495 CD2 LEU A 34 -0.019 10.771 3.875 1.00 0.00 C ATOM 0 H LEU A 34 -0.859 7.885 2.818 1.00 0.00 H new ATOM 0 HA LEU A 34 1.682 8.708 3.527 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.422 7.744 5.469 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.868 8.890 5.776 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.560 9.302 4.011 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.067 11.098 5.626 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.975 9.506 6.416 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.622 10.653 6.566 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.704 11.581 3.625 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.795 11.160 4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.388 10.344 2.958 1.00 0.00 H new ATOM 507 N THR A 35 1.041 5.579 4.311 1.00 0.00 N ATOM 508 CA THR A 35 1.662 4.330 4.694 1.00 0.00 C ATOM 509 C THR A 35 2.315 3.652 3.487 1.00 0.00 C ATOM 510 O THR A 35 2.950 2.607 3.634 1.00 0.00 O ATOM 511 CB THR A 35 0.635 3.394 5.336 1.00 0.00 C ATOM 512 OG1 THR A 35 1.270 2.249 5.878 1.00 0.00 O ATOM 513 CG2 THR A 35 -0.431 2.914 4.376 1.00 0.00 C ATOM 0 H THR A 35 0.056 5.505 4.056 1.00 0.00 H new ATOM 0 HA THR A 35 2.439 4.550 5.426 1.00 0.00 H new ATOM 0 HB THR A 35 0.155 3.989 6.113 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.057 2.025 5.338 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.123 2.255 4.901 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.976 3.771 3.979 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.037 2.370 3.556 1.00 0.00 H new ATOM 521 N CYS A 36 2.159 4.232 2.285 1.00 0.00 N ATOM 522 CA CYS A 36 2.753 3.618 1.091 1.00 0.00 C ATOM 523 C CYS A 36 3.343 4.638 0.110 1.00 0.00 C ATOM 524 O CYS A 36 3.747 4.272 -0.990 1.00 0.00 O ATOM 525 CB CYS A 36 1.724 2.745 0.360 1.00 0.00 C ATOM 526 SG CYS A 36 0.244 2.322 1.338 1.00 0.00 S ATOM 0 H CYS A 36 1.644 5.096 2.118 1.00 0.00 H new ATOM 0 HA CYS A 36 3.577 3.003 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.408 3.263 -0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.210 1.821 0.046 1.00 0.00 H new ATOM 531 N GLN A 37 3.382 5.909 0.492 1.00 0.00 N ATOM 532 CA GLN A 37 3.912 6.955 -0.381 1.00 0.00 C ATOM 533 C GLN A 37 5.263 6.559 -0.950 1.00 0.00 C ATOM 534 O GLN A 37 5.496 6.633 -2.157 1.00 0.00 O ATOM 535 CB GLN A 37 4.016 8.291 0.388 1.00 0.00 C ATOM 536 CG GLN A 37 5.223 8.420 1.312 1.00 0.00 C ATOM 537 CD GLN A 37 5.081 7.610 2.587 1.00 0.00 C ATOM 538 OE1 GLN A 37 4.806 6.411 2.549 1.00 0.00 O ATOM 539 NE2 GLN A 37 5.270 8.264 3.726 1.00 0.00 N ATOM 0 H GLN A 37 3.054 6.242 1.399 1.00 0.00 H new ATOM 0 HA GLN A 37 3.223 7.084 -1.216 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.044 9.106 -0.335 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.110 8.422 0.980 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.118 8.096 0.780 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.367 9.470 1.569 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.497 9.258 3.712 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.189 7.772 4.616 1.00 0.00 H new ATOM 548 N ARG A 38 6.138 6.144 -0.065 1.00 0.00 N ATOM 549 CA ARG A 38 7.481 5.729 -0.447 1.00 0.00 C ATOM 550 C ARG A 38 7.428 4.562 -1.433 1.00 0.00 C ATOM 551 O ARG A 38 8.155 4.546 -2.425 1.00 0.00 O ATOM 552 CB ARG A 38 8.305 5.367 0.801 1.00 0.00 C ATOM 553 CG ARG A 38 8.399 3.875 1.101 1.00 0.00 C ATOM 554 CD ARG A 38 8.872 3.626 2.524 1.00 0.00 C ATOM 555 NE ARG A 38 10.029 4.454 2.859 1.00 0.00 N ATOM 556 CZ ARG A 38 10.308 4.885 4.087 1.00 0.00 C ATOM 557 NH1 ARG A 38 9.526 4.560 5.110 1.00 0.00 N ATOM 558 NH2 ARG A 38 11.377 5.642 4.296 1.00 0.00 N ATOM 0 H ARG A 38 5.948 6.082 0.935 1.00 0.00 H new ATOM 0 HA ARG A 38 7.973 6.563 -0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.314 5.762 0.679 1.00 0.00 H new ATOM 0 HB3 ARG A 38 7.868 5.869 1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.424 3.410 0.953 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.087 3.403 0.399 1.00 0.00 H new ATOM 0 HD2 ARG A 38 8.060 3.836 3.220 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.130 2.574 2.643 1.00 0.00 H new ATOM 0 HE ARG A 38 10.662 4.718 2.104 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.704 3.976 4.958 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.747 4.895 6.048 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.984 5.893 3.516 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.592 5.973 5.237 1.00 0.00 H new ATOM 572 N TYR A 39 6.563 3.591 -1.158 1.00 0.00 N ATOM 573 CA TYR A 39 6.428 2.427 -2.019 1.00 0.00 C ATOM 574 C TYR A 39 5.736 2.776 -3.328 1.00 0.00 C ATOM 575 O TYR A 39 6.177 2.359 -4.399 1.00 0.00 O ATOM 576 CB TYR A 39 5.666 1.306 -1.305 1.00 0.00 C ATOM 577 CG TYR A 39 5.844 -0.041 -1.963 1.00 0.00 C ATOM 578 CD1 TYR A 39 7.015 -0.768 -1.790 1.00 0.00 C ATOM 579 CD2 TYR A 39 4.851 -0.578 -2.775 1.00 0.00 C ATOM 580 CE1 TYR A 39 7.194 -1.990 -2.409 1.00 0.00 C ATOM 581 CE2 TYR A 39 5.022 -1.801 -3.393 1.00 0.00 C ATOM 582 CZ TYR A 39 6.195 -2.502 -3.209 1.00 0.00 C ATOM 583 OH TYR A 39 6.369 -3.719 -3.827 1.00 0.00 O ATOM 0 H TYR A 39 5.946 3.589 -0.345 1.00 0.00 H new ATOM 0 HA TYR A 39 7.434 2.078 -2.250 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.004 1.246 -0.270 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.605 1.554 -1.280 1.00 0.00 H new ATOM 0 HD1 TYR A 39 7.798 -0.371 -1.161 1.00 0.00 H new ATOM 0 HD2 TYR A 39 3.932 -0.030 -2.925 1.00 0.00 H new ATOM 0 HE1 TYR A 39 8.112 -2.541 -2.267 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.240 -2.207 -4.018 1.00 0.00 H new ATOM 0 HH TYR A 39 5.854 -4.404 -3.351 1.00 0.00 H new ATOM 593 N CYS A 40 4.662 3.545 -3.245 1.00 0.00 N ATOM 594 CA CYS A 40 3.937 3.944 -4.446 1.00 0.00 C ATOM 595 C CYS A 40 4.862 4.713 -5.374 1.00 0.00 C ATOM 596 O CYS A 40 4.818 4.542 -6.592 1.00 0.00 O ATOM 597 CB CYS A 40 2.703 4.785 -4.101 1.00 0.00 C ATOM 598 SG CYS A 40 1.759 5.340 -5.556 1.00 0.00 S ATOM 0 H CYS A 40 4.275 3.903 -2.372 1.00 0.00 H new ATOM 0 HA CYS A 40 3.590 3.043 -4.951 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.047 4.202 -3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.018 5.658 -3.530 1.00 0.00 H new ATOM 603 N ASN A 41 5.723 5.539 -4.791 1.00 0.00 N ATOM 604 CA ASN A 41 6.675 6.304 -5.575 1.00 0.00 C ATOM 605 C ASN A 41 7.695 5.369 -6.209 1.00 0.00 C ATOM 606 O ASN A 41 8.358 5.717 -7.185 1.00 0.00 O ATOM 607 CB ASN A 41 7.351 7.380 -4.709 1.00 0.00 C ATOM 608 CG ASN A 41 8.864 7.245 -4.645 1.00 0.00 C ATOM 609 OD1 ASN A 41 9.597 8.100 -5.139 1.00 0.00 O ATOM 610 ND2 ASN A 41 9.337 6.164 -4.034 1.00 0.00 N ATOM 0 H ASN A 41 5.779 5.693 -3.784 1.00 0.00 H new ATOM 0 HA ASN A 41 6.146 6.819 -6.376 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.098 8.364 -5.104 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.947 7.328 -3.698 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.344 6.019 -3.961 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.693 5.479 -3.638 1.00 0.00 H new ATOM 617 N ALA A 42 7.793 4.172 -5.652 1.00 0.00 N ATOM 618 CA ALA A 42 8.708 3.165 -6.165 1.00 0.00 C ATOM 619 C ALA A 42 7.952 2.132 -6.986 1.00 0.00 C ATOM 620 O ALA A 42 8.407 1.004 -7.170 1.00 0.00 O ATOM 621 CB ALA A 42 9.472 2.501 -5.030 1.00 0.00 C ATOM 0 H ALA A 42 7.249 3.874 -4.843 1.00 0.00 H new ATOM 0 HA ALA A 42 9.432 3.657 -6.814 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.150 1.751 -5.438 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.046 3.253 -4.489 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.768 2.022 -4.349 1.00 0.00 H new ATOM 627 N SER A 43 6.792 2.542 -7.480 1.00 0.00 N ATOM 628 CA SER A 43 5.949 1.681 -8.296 1.00 0.00 C ATOM 629 C SER A 43 5.219 2.480 -9.377 1.00 0.00 C ATOM 630 O SER A 43 4.307 1.966 -10.025 1.00 0.00 O ATOM 631 CB SER A 43 4.936 0.944 -7.418 1.00 0.00 C ATOM 632 OG SER A 43 5.548 -0.128 -6.721 1.00 0.00 O ATOM 0 H SER A 43 6.411 3.476 -7.327 1.00 0.00 H new ATOM 0 HA SER A 43 6.594 0.953 -8.789 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.494 1.640 -6.705 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.124 0.563 -8.037 1.00 0.00 H new ATOM 0 HG SER A 43 4.911 -0.868 -6.634 1.00 0.00 H new ATOM 638 N VAL A 44 5.627 3.735 -9.577 1.00 0.00 N ATOM 639 CA VAL A 44 5.011 4.586 -10.585 1.00 0.00 C ATOM 640 C VAL A 44 5.976 5.672 -11.047 1.00 0.00 C ATOM 641 O VAL A 44 5.731 6.863 -10.853 1.00 0.00 O ATOM 642 CB VAL A 44 3.718 5.246 -10.062 1.00 0.00 C ATOM 643 CG1 VAL A 44 2.617 4.210 -9.899 1.00 0.00 C ATOM 644 CG2 VAL A 44 3.980 5.974 -8.751 1.00 0.00 C ATOM 0 H VAL A 44 6.381 4.180 -9.053 1.00 0.00 H new ATOM 0 HA VAL A 44 4.758 3.943 -11.428 1.00 0.00 H new ATOM 0 HB VAL A 44 3.385 5.981 -10.795 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.713 4.695 -9.529 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.411 3.744 -10.862 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.937 3.448 -9.188 1.00 0.00 H new ATOM 0 HG21 VAL A 44 3.056 6.433 -8.399 1.00 0.00 H new ATOM 0 HG22 VAL A 44 4.340 5.264 -8.006 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.732 6.747 -8.908 1.00 0.00 H new