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 24 GLN : amide:sc= 0 X(o=-0.3,f=-0.45) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= -0.298 USER MOD Single : A 8 SER OG : rot 173:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 10 ASN : amide:sc= -3.31! C(o=-3.3!,f=-2.4!) USER MOD Single : A 12 TYR OH : rot 15:sc= 1.17 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.6) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0204 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 31 THR OG1 : rot 4:sc= 0.446 USER MOD Single : A 35 THR OG1 : rot -35:sc= 0.655 USER MOD Single : A 37 GLN : amide:sc= -3.3! C(o=-3.3!,f=-4.2!) USER MOD Single : A 41 ASN : amide:sc= -0.122! K(o=-0.12!,f=-0.98) USER MOD Single : A 43 SER OG : rot 116:sc= 1.39 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 2.149 -7.683 8.786 1.00 0.00 N ATOM 91 CA CYS A 7 1.158 -7.547 7.726 1.00 0.00 C ATOM 92 C CYS A 7 1.514 -8.398 6.520 1.00 0.00 C ATOM 93 O CYS A 7 2.688 -8.582 6.202 1.00 0.00 O ATOM 94 CB CYS A 7 1.052 -6.088 7.290 1.00 0.00 C ATOM 95 SG CYS A 7 -0.169 -5.120 8.228 1.00 0.00 S ATOM 0 HA CYS A 7 0.203 -7.888 8.125 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.030 -5.617 7.393 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.792 -6.054 6.232 1.00 0.00 H new ATOM 100 N SER A 8 0.490 -8.893 5.830 1.00 0.00 N ATOM 101 CA SER A 8 0.708 -9.694 4.635 1.00 0.00 C ATOM 102 C SER A 8 1.609 -8.932 3.676 1.00 0.00 C ATOM 103 O SER A 8 1.707 -7.707 3.744 1.00 0.00 O ATOM 104 CB SER A 8 -0.622 -10.033 3.958 1.00 0.00 C ATOM 105 OG SER A 8 -1.349 -10.987 4.713 1.00 0.00 O ATOM 0 H SER A 8 -0.490 -8.754 6.077 1.00 0.00 H new ATOM 0 HA SER A 8 1.189 -10.630 4.919 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.216 -9.127 3.842 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.436 -10.422 2.957 1.00 0.00 H new ATOM 0 HG SER A 8 -2.242 -11.099 4.326 1.00 0.00 H new ATOM 111 N GLN A 9 2.284 -9.654 2.804 1.00 0.00 N ATOM 112 CA GLN A 9 3.199 -9.036 1.858 1.00 0.00 C ATOM 113 C GLN A 9 2.586 -7.832 1.162 1.00 0.00 C ATOM 114 O GLN A 9 1.460 -7.877 0.672 1.00 0.00 O ATOM 115 CB GLN A 9 3.687 -10.058 0.829 1.00 0.00 C ATOM 116 CG GLN A 9 5.029 -10.679 1.178 1.00 0.00 C ATOM 117 CD GLN A 9 4.888 -12.026 1.858 1.00 0.00 C ATOM 118 OE1 GLN A 9 4.366 -12.123 2.968 1.00 0.00 O ATOM 119 NE2 GLN A 9 5.354 -13.076 1.191 1.00 0.00 N ATOM 0 H GLN A 9 2.218 -10.669 2.729 1.00 0.00 H new ATOM 0 HA GLN A 9 4.053 -8.676 2.432 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.943 -10.849 0.734 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.762 -9.573 -0.144 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.619 -10.795 0.269 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.580 -10.002 1.831 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.779 -12.949 0.273 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.286 -14.009 1.597 1.00 0.00 H new ATOM 128 N ASN A 10 3.359 -6.752 1.144 1.00 0.00 N ATOM 129 CA ASN A 10 2.946 -5.497 0.530 1.00 0.00 C ATOM 130 C ASN A 10 1.508 -5.156 0.879 1.00 0.00 C ATOM 131 O ASN A 10 0.799 -4.528 0.091 1.00 0.00 O ATOM 132 CB ASN A 10 3.124 -5.541 -1.002 1.00 0.00 C ATOM 133 CG ASN A 10 2.494 -6.777 -1.625 1.00 0.00 C ATOM 134 OD1 ASN A 10 3.198 -7.668 -2.099 1.00 0.00 O ATOM 135 ND2 ASN A 10 1.165 -6.838 -1.633 1.00 0.00 N ATOM 0 H ASN A 10 4.292 -6.723 1.556 1.00 0.00 H new ATOM 0 HA ASN A 10 3.590 -4.715 0.932 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.679 -4.649 -1.442 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.187 -5.518 -1.242 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.694 -7.645 -2.042 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.617 -6.078 -1.230 1.00 0.00 H new ATOM 142 N GLU A 11 1.079 -5.563 2.063 1.00 0.00 N ATOM 143 CA GLU A 11 -0.284 -5.268 2.488 1.00 0.00 C ATOM 144 C GLU A 11 -0.313 -4.154 3.516 1.00 0.00 C ATOM 145 O GLU A 11 0.593 -4.033 4.340 1.00 0.00 O ATOM 146 CB GLU A 11 -1.002 -6.522 2.993 1.00 0.00 C ATOM 147 CG GLU A 11 -2.050 -7.055 2.019 1.00 0.00 C ATOM 148 CD GLU A 11 -1.777 -8.482 1.583 1.00 0.00 C ATOM 149 OE1 GLU A 11 -0.855 -8.687 0.768 1.00 0.00 O ATOM 150 OE2 GLU A 11 -2.491 -9.392 2.054 1.00 0.00 O ATOM 0 H GLU A 11 1.639 -6.087 2.735 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.830 -4.917 1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.265 -7.302 3.184 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.483 -6.298 3.945 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.033 -7.005 2.487 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.083 -6.411 1.140 1.00 0.00 H new ATOM 157 N TYR A 12 -1.360 -3.321 3.455 1.00 0.00 N ATOM 158 CA TYR A 12 -1.473 -2.195 4.390 1.00 0.00 C ATOM 159 C TYR A 12 -2.633 -2.377 5.359 1.00 0.00 C ATOM 160 O TYR A 12 -3.774 -2.593 4.952 1.00 0.00 O ATOM 161 CB TYR A 12 -1.580 -0.860 3.634 1.00 0.00 C ATOM 162 CG TYR A 12 -2.990 -0.405 3.318 1.00 0.00 C ATOM 163 CD1 TYR A 12 -3.761 0.245 4.272 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.542 -0.614 2.062 1.00 0.00 C ATOM 165 CE1 TYR A 12 -5.044 0.670 3.984 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.823 -0.192 1.765 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.570 0.448 2.729 1.00 0.00 C ATOM 168 OH TYR A 12 -6.847 0.871 2.436 1.00 0.00 O ATOM 0 H TYR A 12 -2.124 -3.402 2.785 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.560 -2.173 4.985 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.090 -0.086 4.226 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.026 -0.945 2.699 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.351 0.421 5.256 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.959 -1.116 1.303 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.631 1.173 4.738 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.237 -0.363 0.782 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.147 1.504 3.121 1.00 0.00 H new ATOM 178 N PHE A 13 -2.317 -2.297 6.648 1.00 0.00 N ATOM 179 CA PHE A 13 -3.305 -2.468 7.711 1.00 0.00 C ATOM 180 C PHE A 13 -4.194 -1.245 7.874 1.00 0.00 C ATOM 181 O PHE A 13 -3.818 -0.278 8.535 1.00 0.00 O ATOM 182 CB PHE A 13 -2.603 -2.752 9.040 1.00 0.00 C ATOM 183 CG PHE A 13 -3.516 -3.292 10.102 1.00 0.00 C ATOM 184 CD1 PHE A 13 -4.253 -4.445 9.881 1.00 0.00 C ATOM 185 CD2 PHE A 13 -3.642 -2.643 11.319 1.00 0.00 C ATOM 186 CE1 PHE A 13 -5.098 -4.941 10.856 1.00 0.00 C ATOM 187 CE2 PHE A 13 -4.487 -3.134 12.297 1.00 0.00 C ATOM 188 CZ PHE A 13 -5.215 -4.284 12.065 1.00 0.00 C ATOM 0 H PHE A 13 -1.372 -2.112 6.986 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.935 -3.310 7.426 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.797 -3.465 8.870 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.144 -1.832 9.402 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.166 -4.962 8.937 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.074 -1.744 11.506 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.666 -5.841 10.673 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.578 -2.618 13.242 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.875 -4.669 12.828 1.00 0.00 H new ATOM 198 N ASP A 14 -5.389 -1.311 7.309 1.00 0.00 N ATOM 199 CA ASP A 14 -6.345 -0.217 7.432 1.00 0.00 C ATOM 200 C ASP A 14 -7.022 -0.279 8.790 1.00 0.00 C ATOM 201 O ASP A 14 -7.918 -1.089 9.005 1.00 0.00 O ATOM 202 CB ASP A 14 -7.396 -0.287 6.325 1.00 0.00 C ATOM 203 CG ASP A 14 -7.837 1.087 5.860 1.00 0.00 C ATOM 204 OD1 ASP A 14 -8.146 1.935 6.723 1.00 0.00 O ATOM 205 OD2 ASP A 14 -7.872 1.315 4.633 1.00 0.00 O ATOM 0 H ASP A 14 -5.721 -2.106 6.763 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.807 0.726 7.336 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.992 -0.842 5.478 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.263 -0.841 6.685 1.00 0.00 H new ATOM 210 N SER A 15 -6.587 0.574 9.710 1.00 0.00 N ATOM 211 CA SER A 15 -7.159 0.604 11.049 1.00 0.00 C ATOM 212 C SER A 15 -8.682 0.667 10.992 1.00 0.00 C ATOM 213 O SER A 15 -9.363 0.290 11.946 1.00 0.00 O ATOM 214 CB SER A 15 -6.613 1.795 11.838 1.00 0.00 C ATOM 215 OG SER A 15 -6.837 3.011 11.148 1.00 0.00 O ATOM 0 H SER A 15 -5.842 1.252 9.553 1.00 0.00 H new ATOM 0 HA SER A 15 -6.873 -0.317 11.557 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.090 1.836 12.817 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.545 1.662 12.010 1.00 0.00 H new ATOM 0 HG SER A 15 -6.480 3.756 11.675 1.00 0.00 H new ATOM 221 N LEU A 16 -9.212 1.133 9.866 1.00 0.00 N ATOM 222 CA LEU A 16 -10.655 1.226 9.693 1.00 0.00 C ATOM 223 C LEU A 16 -11.231 -0.120 9.268 1.00 0.00 C ATOM 224 O LEU A 16 -12.388 -0.430 9.552 1.00 0.00 O ATOM 225 CB LEU A 16 -11.002 2.296 8.655 1.00 0.00 C ATOM 226 CG LEU A 16 -12.497 2.571 8.486 1.00 0.00 C ATOM 227 CD1 LEU A 16 -12.743 4.045 8.199 1.00 0.00 C ATOM 228 CD2 LEU A 16 -13.075 1.704 7.378 1.00 0.00 C ATOM 0 H LEU A 16 -8.667 1.450 9.064 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.096 1.509 10.649 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.506 3.226 8.934 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.592 1.993 7.692 1.00 0.00 H new ATOM 0 HG LEU A 16 -13.001 2.318 9.419 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -13.813 4.219 8.082 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -12.366 4.645 9.027 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.227 4.328 7.282 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -14.140 1.912 7.271 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.566 1.925 6.440 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -12.934 0.652 7.628 1.00 0.00 H new ATOM 240 N LEU A 17 -10.416 -0.915 8.580 1.00 0.00 N ATOM 241 CA LEU A 17 -10.835 -2.225 8.104 1.00 0.00 C ATOM 242 C LEU A 17 -10.309 -3.345 9.001 1.00 0.00 C ATOM 243 O LEU A 17 -10.855 -4.449 9.005 1.00 0.00 O ATOM 244 CB LEU A 17 -10.336 -2.435 6.677 1.00 0.00 C ATOM 245 CG LEU A 17 -10.772 -1.365 5.677 1.00 0.00 C ATOM 246 CD1 LEU A 17 -9.894 -1.404 4.436 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.235 -1.550 5.303 1.00 0.00 C ATOM 0 H LEU A 17 -9.455 -0.670 8.340 1.00 0.00 H new ATOM 0 HA LEU A 17 -11.924 -2.259 8.128 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.247 -2.476 6.691 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.687 -3.405 6.324 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.658 -0.388 6.147 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.220 -0.635 3.736 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.857 -1.222 4.718 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.975 -2.383 3.964 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.529 -0.779 4.590 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.374 -2.533 4.853 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -12.852 -1.470 6.198 1.00 0.00 H new ATOM 259 N HIS A 18 -9.240 -3.069 9.749 1.00 0.00 N ATOM 260 CA HIS A 18 -8.651 -4.074 10.626 1.00 0.00 C ATOM 261 C HIS A 18 -8.155 -5.257 9.808 1.00 0.00 C ATOM 262 O HIS A 18 -8.434 -6.415 10.121 1.00 0.00 O ATOM 263 CB HIS A 18 -9.677 -4.551 11.646 1.00 0.00 C ATOM 264 CG HIS A 18 -9.645 -3.793 12.937 1.00 0.00 C ATOM 265 ND1 HIS A 18 -8.474 -3.428 13.567 1.00 0.00 N ATOM 266 CD2 HIS A 18 -10.651 -3.331 13.717 1.00 0.00 C ATOM 267 CE1 HIS A 18 -8.760 -2.777 14.681 1.00 0.00 C ATOM 268 NE2 HIS A 18 -10.074 -2.704 14.794 1.00 0.00 N ATOM 0 H HIS A 18 -8.769 -2.164 9.764 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.809 -3.624 11.152 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -10.673 -4.468 11.211 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.506 -5.608 11.852 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -11.709 -3.436 13.528 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.042 -2.374 15.380 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.579 -2.254 15.558 1.00 0.00 H new ATOM 277 N ALA A 19 -7.425 -4.950 8.749 1.00 0.00 N ATOM 278 CA ALA A 19 -6.893 -5.964 7.866 1.00 0.00 C ATOM 279 C ALA A 19 -5.833 -5.393 6.950 1.00 0.00 C ATOM 280 O ALA A 19 -6.068 -4.413 6.243 1.00 0.00 O ATOM 281 CB ALA A 19 -7.996 -6.560 7.013 1.00 0.00 C ATOM 0 H ALA A 19 -7.188 -3.995 8.481 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.449 -6.736 8.494 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.576 -7.321 6.355 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.750 -7.013 7.657 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.456 -5.775 6.413 1.00 0.00 H new ATOM 287 N CYS A 20 -4.683 -6.028 6.939 1.00 0.00 N ATOM 288 CA CYS A 20 -3.616 -5.600 6.062 1.00 0.00 C ATOM 289 C CYS A 20 -4.028 -5.890 4.624 1.00 0.00 C ATOM 290 O CYS A 20 -4.100 -7.044 4.204 1.00 0.00 O ATOM 291 CB CYS A 20 -2.297 -6.296 6.400 1.00 0.00 C ATOM 292 SG CYS A 20 -1.858 -6.250 8.167 1.00 0.00 S ATOM 0 H CYS A 20 -4.463 -6.836 7.522 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.450 -4.531 6.194 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.356 -7.336 6.079 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.496 -5.830 5.826 1.00 0.00 H new ATOM 297 N ILE A 21 -4.354 -4.828 3.905 1.00 0.00 N ATOM 298 CA ILE A 21 -4.828 -4.921 2.527 1.00 0.00 C ATOM 299 C ILE A 21 -3.855 -4.291 1.538 1.00 0.00 C ATOM 300 O ILE A 21 -3.245 -3.266 1.827 1.00 0.00 O ATOM 301 CB ILE A 21 -6.168 -4.189 2.411 1.00 0.00 C ATOM 302 CG1 ILE A 21 -7.196 -4.823 3.350 1.00 0.00 C ATOM 303 CG2 ILE A 21 -6.689 -4.177 0.976 1.00 0.00 C ATOM 304 CD1 ILE A 21 -8.384 -3.935 3.646 1.00 0.00 C ATOM 0 H ILE A 21 -4.298 -3.873 4.259 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.926 -5.979 2.285 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.006 -3.152 2.705 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.552 -5.754 2.908 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.706 -5.082 4.288 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -7.641 -3.648 0.939 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.969 -3.673 0.332 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.830 -5.201 0.631 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.068 -4.454 4.318 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.041 -3.014 4.117 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.900 -3.696 2.716 1.00 0.00 H new ATOM 316 N PRO A 22 -3.719 -4.881 0.341 1.00 0.00 N ATOM 317 CA PRO A 22 -2.832 -4.362 -0.701 1.00 0.00 C ATOM 318 C PRO A 22 -2.958 -2.851 -0.895 1.00 0.00 C ATOM 319 O PRO A 22 -3.885 -2.224 -0.386 1.00 0.00 O ATOM 320 CB PRO A 22 -3.274 -5.117 -1.971 1.00 0.00 C ATOM 321 CG PRO A 22 -4.514 -5.862 -1.590 1.00 0.00 C ATOM 322 CD PRO A 22 -4.415 -6.092 -0.109 1.00 0.00 C ATOM 0 HA PRO A 22 -1.784 -4.517 -0.445 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.470 -4.424 -2.790 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.496 -5.800 -2.311 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.407 -5.288 -1.838 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.583 -6.807 -2.129 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.396 -6.195 0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.854 -6.997 0.127 1.00 0.00 H new ATOM 330 N CYS A 23 -2.003 -2.279 -1.629 1.00 0.00 N ATOM 331 CA CYS A 23 -1.988 -0.834 -1.891 1.00 0.00 C ATOM 332 C CYS A 23 -1.499 -0.527 -3.310 1.00 0.00 C ATOM 333 O CYS A 23 -1.747 0.557 -3.836 1.00 0.00 O ATOM 334 CB CYS A 23 -1.089 -0.116 -0.872 1.00 0.00 C ATOM 335 SG CYS A 23 -1.912 1.222 0.050 1.00 0.00 S ATOM 0 H CYS A 23 -1.229 -2.791 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.011 -0.472 -1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.709 -0.850 -0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.227 0.297 -1.395 1.00 0.00 H new ATOM 340 N GLN A 24 -0.792 -1.479 -3.916 1.00 0.00 N ATOM 341 CA GLN A 24 -0.251 -1.307 -5.269 1.00 0.00 C ATOM 342 C GLN A 24 -1.271 -0.692 -6.219 1.00 0.00 C ATOM 343 O GLN A 24 -1.038 0.362 -6.807 1.00 0.00 O ATOM 344 CB GLN A 24 0.232 -2.649 -5.843 1.00 0.00 C ATOM 345 CG GLN A 24 0.673 -3.657 -4.793 1.00 0.00 C ATOM 346 CD GLN A 24 1.479 -4.798 -5.382 1.00 0.00 C ATOM 347 OE1 GLN A 24 1.199 -5.266 -6.485 1.00 0.00 O ATOM 348 NE2 GLN A 24 2.488 -5.252 -4.645 1.00 0.00 N ATOM 0 H GLN A 24 -0.578 -2.382 -3.492 1.00 0.00 H new ATOM 0 HA GLN A 24 0.593 -0.623 -5.182 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.571 -3.087 -6.436 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.064 -2.462 -6.522 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.269 -3.149 -4.035 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.206 -4.060 -4.290 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.684 -4.834 -3.736 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.066 -6.019 -4.989 1.00 0.00 H new ATOM 357 N LEU A 25 -2.388 -1.376 -6.370 1.00 0.00 N ATOM 358 CA LEU A 25 -3.457 -0.932 -7.260 1.00 0.00 C ATOM 359 C LEU A 25 -4.014 0.436 -6.866 1.00 0.00 C ATOM 360 O LEU A 25 -4.728 1.069 -7.644 1.00 0.00 O ATOM 361 CB LEU A 25 -4.590 -1.959 -7.279 1.00 0.00 C ATOM 362 CG LEU A 25 -4.977 -2.531 -5.910 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.387 -2.102 -5.530 1.00 0.00 C ATOM 364 CD2 LEU A 25 -4.867 -4.049 -5.913 1.00 0.00 C ATOM 0 H LEU A 25 -2.585 -2.251 -5.885 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.023 -0.838 -8.255 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.471 -1.496 -7.723 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.300 -2.783 -7.931 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.284 -2.137 -5.167 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.644 -2.518 -4.556 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.437 -1.014 -5.485 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.092 -2.467 -6.277 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.146 -4.436 -4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.535 -4.461 -6.669 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.841 -4.339 -6.139 1.00 0.00 H new ATOM 376 N ARG A 26 -3.706 0.883 -5.655 1.00 0.00 N ATOM 377 CA ARG A 26 -4.200 2.170 -5.167 1.00 0.00 C ATOM 378 C ARG A 26 -3.070 3.153 -4.877 1.00 0.00 C ATOM 379 O ARG A 26 -3.306 4.259 -4.391 1.00 0.00 O ATOM 380 CB ARG A 26 -5.022 1.964 -3.902 1.00 0.00 C ATOM 381 CG ARG A 26 -5.986 0.790 -3.976 1.00 0.00 C ATOM 382 CD ARG A 26 -7.421 1.256 -4.160 1.00 0.00 C ATOM 383 NE ARG A 26 -7.707 1.578 -5.557 1.00 0.00 N ATOM 384 CZ ARG A 26 -8.726 2.342 -5.948 1.00 0.00 C ATOM 385 NH1 ARG A 26 -9.554 2.864 -5.052 1.00 0.00 N ATOM 386 NH2 ARG A 26 -8.915 2.584 -7.237 1.00 0.00 N ATOM 0 H ARG A 26 -3.118 0.377 -4.992 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.819 2.596 -5.957 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.345 1.813 -3.061 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.587 2.873 -3.696 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.705 0.139 -4.804 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.909 0.197 -3.065 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.104 0.478 -3.818 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.602 2.134 -3.539 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.091 1.196 -6.274 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.412 2.681 -4.059 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.333 3.448 -5.357 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.281 2.185 -7.929 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.695 3.169 -7.537 1.00 0.00 H new ATOM 400 N CYS A 27 -1.855 2.721 -5.151 1.00 0.00 N ATOM 401 CA CYS A 27 -0.647 3.522 -4.911 1.00 0.00 C ATOM 402 C CYS A 27 -0.857 5.028 -5.126 1.00 0.00 C ATOM 403 O CYS A 27 -1.369 5.712 -4.245 1.00 0.00 O ATOM 404 CB CYS A 27 0.516 3.015 -5.771 1.00 0.00 C ATOM 405 SG CYS A 27 1.500 1.714 -4.965 1.00 0.00 S ATOM 0 H CYS A 27 -1.665 1.801 -5.549 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.403 3.394 -3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.122 2.631 -6.712 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.168 3.853 -6.017 1.00 0.00 H new ATOM 410 N SER A 28 -0.421 5.551 -6.272 1.00 0.00 N ATOM 411 CA SER A 28 -0.518 6.962 -6.552 1.00 0.00 C ATOM 412 C SER A 28 -1.744 7.322 -7.376 1.00 0.00 C ATOM 413 O SER A 28 -1.724 8.302 -8.122 1.00 0.00 O ATOM 414 CB SER A 28 0.748 7.442 -7.267 1.00 0.00 C ATOM 415 OG SER A 28 1.284 8.593 -6.638 1.00 0.00 O ATOM 0 H SER A 28 0.005 5.003 -7.020 1.00 0.00 H new ATOM 0 HA SER A 28 -0.621 7.467 -5.592 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.492 6.645 -7.270 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.518 7.667 -8.309 1.00 0.00 H new ATOM 0 HG SER A 28 2.092 8.879 -7.113 1.00 0.00 H new ATOM 421 N SER A 29 -2.812 6.550 -7.246 1.00 0.00 N ATOM 422 CA SER A 29 -4.023 6.843 -7.996 1.00 0.00 C ATOM 423 C SER A 29 -5.293 6.492 -7.235 1.00 0.00 C ATOM 424 O SER A 29 -5.423 5.418 -6.647 1.00 0.00 O ATOM 425 CB SER A 29 -4.029 6.126 -9.338 1.00 0.00 C ATOM 426 OG SER A 29 -2.843 6.387 -10.068 1.00 0.00 O ATOM 0 H SER A 29 -2.866 5.731 -6.640 1.00 0.00 H new ATOM 0 HA SER A 29 -4.016 7.921 -8.156 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.131 5.053 -9.178 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.894 6.446 -9.919 1.00 0.00 H new ATOM 0 HG SER A 29 -2.875 5.912 -10.925 1.00 0.00 H new ATOM 432 N ASN A 30 -6.229 7.426 -7.288 1.00 0.00 N ATOM 433 CA ASN A 30 -7.536 7.291 -6.653 1.00 0.00 C ATOM 434 C ASN A 30 -7.420 6.800 -5.220 1.00 0.00 C ATOM 435 O ASN A 30 -8.343 6.172 -4.702 1.00 0.00 O ATOM 436 CB ASN A 30 -8.417 6.334 -7.457 1.00 0.00 C ATOM 437 CG ASN A 30 -8.461 6.690 -8.931 1.00 0.00 C ATOM 438 OD1 ASN A 30 -7.587 6.296 -9.703 1.00 0.00 O ATOM 439 ND2 ASN A 30 -9.484 7.438 -9.327 1.00 0.00 N ATOM 0 H ASN A 30 -6.104 8.311 -7.779 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.993 8.280 -6.633 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.043 5.317 -7.343 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.429 6.349 -7.052 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.569 7.709 -10.307 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.185 7.742 -8.651 1.00 0.00 H new ATOM 446 N THR A 31 -6.293 7.090 -4.584 1.00 0.00 N ATOM 447 CA THR A 31 -6.075 6.664 -3.213 1.00 0.00 C ATOM 448 C THR A 31 -4.751 7.186 -2.647 1.00 0.00 C ATOM 449 O THR A 31 -3.753 6.465 -2.662 1.00 0.00 O ATOM 450 CB THR A 31 -6.088 5.136 -3.136 1.00 0.00 C ATOM 451 OG1 THR A 31 -7.397 4.627 -3.319 1.00 0.00 O ATOM 452 CG2 THR A 31 -5.570 4.583 -1.824 1.00 0.00 C ATOM 0 H THR A 31 -5.521 7.615 -4.995 1.00 0.00 H new ATOM 0 HA THR A 31 -6.883 7.081 -2.613 1.00 0.00 H new ATOM 0 HB THR A 31 -5.420 4.816 -3.936 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.011 5.366 -3.514 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.611 3.494 -1.847 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.539 4.904 -1.675 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.187 4.952 -1.005 1.00 0.00 H new ATOM 460 N PRO A 32 -4.701 8.428 -2.122 1.00 0.00 N ATOM 461 CA PRO A 32 -3.464 8.968 -1.546 1.00 0.00 C ATOM 462 C PRO A 32 -2.851 7.977 -0.555 1.00 0.00 C ATOM 463 O PRO A 32 -3.406 7.737 0.517 1.00 0.00 O ATOM 464 CB PRO A 32 -3.904 10.257 -0.835 1.00 0.00 C ATOM 465 CG PRO A 32 -5.397 10.222 -0.818 1.00 0.00 C ATOM 466 CD PRO A 32 -5.807 9.394 -2.024 1.00 0.00 C ATOM 0 HA PRO A 32 -2.699 9.154 -2.300 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.502 10.302 0.177 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.539 11.139 -1.362 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.767 9.777 0.106 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.812 11.228 -0.875 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -6.767 8.901 -1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.899 10.002 -2.924 1.00 0.00 H new ATOM 474 N PRO A 33 -1.709 7.363 -0.915 1.00 0.00 N ATOM 475 CA PRO A 33 -1.041 6.369 -0.072 1.00 0.00 C ATOM 476 C PRO A 33 -0.150 6.976 0.989 1.00 0.00 C ATOM 477 O PRO A 33 1.071 6.972 0.865 1.00 0.00 O ATOM 478 CB PRO A 33 -0.210 5.585 -1.082 1.00 0.00 C ATOM 479 CG PRO A 33 0.162 6.595 -2.112 1.00 0.00 C ATOM 480 CD PRO A 33 -0.991 7.568 -2.189 1.00 0.00 C ATOM 0 HA PRO A 33 -1.756 5.772 0.494 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.673 5.147 -0.617 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.781 4.765 -1.517 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.085 7.107 -1.839 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.335 6.120 -3.078 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.642 8.595 -2.291 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.631 7.363 -3.047 1.00 0.00 H new ATOM 488 N LEU A 34 -0.764 7.482 2.044 1.00 0.00 N ATOM 489 CA LEU A 34 0.002 8.070 3.133 1.00 0.00 C ATOM 490 C LEU A 34 0.770 6.987 3.893 1.00 0.00 C ATOM 491 O LEU A 34 1.971 7.128 4.123 1.00 0.00 O ATOM 492 CB LEU A 34 -0.893 8.889 4.077 1.00 0.00 C ATOM 493 CG LEU A 34 -1.885 9.825 3.381 1.00 0.00 C ATOM 494 CD1 LEU A 34 -2.629 10.669 4.405 1.00 0.00 C ATOM 495 CD2 LEU A 34 -1.167 10.714 2.375 1.00 0.00 C ATOM 0 H LEU A 34 -1.776 7.499 2.171 1.00 0.00 H new ATOM 0 HA LEU A 34 0.726 8.761 2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.451 8.201 4.712 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.256 9.482 4.733 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.612 9.217 2.843 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.330 11.328 3.893 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.176 10.017 5.086 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.915 11.267 4.971 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.889 11.372 1.891 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.417 11.314 2.890 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.680 10.093 1.623 1.00 0.00 H new ATOM 507 N THR A 35 0.097 5.892 4.253 1.00 0.00 N ATOM 508 CA THR A 35 0.756 4.802 4.943 1.00 0.00 C ATOM 509 C THR A 35 1.355 3.824 3.932 1.00 0.00 C ATOM 510 O THR A 35 1.930 2.803 4.311 1.00 0.00 O ATOM 511 CB THR A 35 -0.231 4.074 5.856 1.00 0.00 C ATOM 512 OG1 THR A 35 0.424 3.058 6.596 1.00 0.00 O ATOM 513 CG2 THR A 35 -1.377 3.428 5.106 1.00 0.00 C ATOM 0 H THR A 35 -0.897 5.745 4.076 1.00 0.00 H new ATOM 0 HA THR A 35 1.559 5.214 5.555 1.00 0.00 H new ATOM 0 HB THR A 35 -0.636 4.843 6.514 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.133 2.660 6.049 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.039 2.929 5.813 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.934 4.192 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.983 2.697 4.400 1.00 0.00 H new ATOM 521 N CYS A 36 1.217 4.138 2.639 1.00 0.00 N ATOM 522 CA CYS A 36 1.747 3.273 1.591 1.00 0.00 C ATOM 523 C CYS A 36 2.804 3.985 0.745 1.00 0.00 C ATOM 524 O CYS A 36 3.495 3.351 -0.053 1.00 0.00 O ATOM 525 CB CYS A 36 0.616 2.771 0.690 1.00 0.00 C ATOM 526 SG CYS A 36 -0.582 1.676 1.518 1.00 0.00 S ATOM 0 H CYS A 36 0.747 4.977 2.300 1.00 0.00 H new ATOM 0 HA CYS A 36 2.224 2.425 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.083 3.631 0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.052 2.238 -0.155 1.00 0.00 H new ATOM 531 N GLN A 37 2.922 5.300 0.911 1.00 0.00 N ATOM 532 CA GLN A 37 3.888 6.088 0.151 1.00 0.00 C ATOM 533 C GLN A 37 5.278 5.473 0.204 1.00 0.00 C ATOM 534 O GLN A 37 6.008 5.480 -0.782 1.00 0.00 O ATOM 535 CB GLN A 37 3.939 7.522 0.686 1.00 0.00 C ATOM 536 CG GLN A 37 4.112 8.583 -0.390 1.00 0.00 C ATOM 537 CD GLN A 37 3.108 8.447 -1.517 1.00 0.00 C ATOM 538 OE1 GLN A 37 3.295 7.654 -2.439 1.00 0.00 O ATOM 539 NE2 GLN A 37 2.036 9.229 -1.451 1.00 0.00 N ATOM 0 H GLN A 37 2.360 5.843 1.566 1.00 0.00 H new ATOM 0 HA GLN A 37 3.560 6.097 -0.888 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.021 7.725 1.237 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.761 7.604 1.397 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.013 9.570 0.061 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.121 8.518 -0.798 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.921 9.872 -0.668 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.328 9.186 -2.184 1.00 0.00 H new ATOM 548 N ARG A 38 5.637 4.951 1.361 1.00 0.00 N ATOM 549 CA ARG A 38 6.947 4.339 1.543 1.00 0.00 C ATOM 550 C ARG A 38 7.150 3.188 0.561 1.00 0.00 C ATOM 551 O ARG A 38 8.125 3.162 -0.186 1.00 0.00 O ATOM 552 CB ARG A 38 7.110 3.838 2.981 1.00 0.00 C ATOM 553 CG ARG A 38 7.920 4.775 3.866 1.00 0.00 C ATOM 554 CD ARG A 38 9.409 4.486 3.777 1.00 0.00 C ATOM 555 NE ARG A 38 10.037 5.228 2.685 1.00 0.00 N ATOM 556 CZ ARG A 38 11.172 5.917 2.802 1.00 0.00 C ATOM 557 NH1 ARG A 38 11.825 5.957 3.957 1.00 0.00 N ATOM 558 NH2 ARG A 38 11.659 6.569 1.754 1.00 0.00 N ATOM 0 H ARG A 38 5.044 4.936 2.190 1.00 0.00 H new ATOM 0 HA ARG A 38 7.704 5.098 1.347 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.123 3.698 3.422 1.00 0.00 H new ATOM 0 HB3 ARG A 38 7.593 2.861 2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.732 5.807 3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 38 7.591 4.674 4.900 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.888 4.750 4.720 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.565 3.417 3.628 1.00 0.00 H new ATOM 0 HE ARG A 38 9.577 5.218 1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 38 11.459 5.457 4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 38 12.693 6.488 4.034 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.165 6.542 0.862 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.527 7.097 1.840 1.00 0.00 H new ATOM 572 N TYR A 39 6.223 2.239 0.573 1.00 0.00 N ATOM 573 CA TYR A 39 6.302 1.080 -0.302 1.00 0.00 C ATOM 574 C TYR A 39 5.974 1.431 -1.745 1.00 0.00 C ATOM 575 O TYR A 39 6.628 0.951 -2.671 1.00 0.00 O ATOM 576 CB TYR A 39 5.357 -0.018 0.194 1.00 0.00 C ATOM 577 CG TYR A 39 5.370 -1.261 -0.666 1.00 0.00 C ATOM 578 CD1 TYR A 39 4.711 -1.291 -1.887 1.00 0.00 C ATOM 579 CD2 TYR A 39 6.055 -2.399 -0.261 1.00 0.00 C ATOM 580 CE1 TYR A 39 4.733 -2.421 -2.682 1.00 0.00 C ATOM 581 CE2 TYR A 39 6.080 -3.533 -1.049 1.00 0.00 C ATOM 582 CZ TYR A 39 5.419 -3.539 -2.259 1.00 0.00 C ATOM 583 OH TYR A 39 5.444 -4.666 -3.047 1.00 0.00 O ATOM 0 H TYR A 39 5.405 2.251 1.182 1.00 0.00 H new ATOM 0 HA TYR A 39 7.330 0.720 -0.275 1.00 0.00 H new ATOM 0 HB2 TYR A 39 5.631 -0.289 1.214 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.342 0.377 0.231 1.00 0.00 H new ATOM 0 HD1 TYR A 39 4.172 -0.417 -2.221 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.576 -2.397 0.685 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.215 -2.428 -3.630 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.615 -4.411 -0.719 1.00 0.00 H new ATOM 0 HH TYR A 39 5.971 -5.363 -2.604 1.00 0.00 H new ATOM 593 N CYS A 40 4.958 2.257 -1.939 1.00 0.00 N ATOM 594 CA CYS A 40 4.558 2.641 -3.286 1.00 0.00 C ATOM 595 C CYS A 40 5.681 3.383 -3.994 1.00 0.00 C ATOM 596 O CYS A 40 5.866 3.229 -5.201 1.00 0.00 O ATOM 597 CB CYS A 40 3.266 3.461 -3.259 1.00 0.00 C ATOM 598 SG CYS A 40 1.782 2.427 -3.086 1.00 0.00 S ATOM 0 H CYS A 40 4.400 2.671 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 40 4.356 1.734 -3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.308 4.170 -2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.192 4.045 -4.176 1.00 0.00 H new ATOM 603 N ASN A 41 6.459 4.154 -3.243 1.00 0.00 N ATOM 604 CA ASN A 41 7.581 4.867 -3.830 1.00 0.00 C ATOM 605 C ASN A 41 8.734 3.903 -4.088 1.00 0.00 C ATOM 606 O ASN A 41 9.663 4.211 -4.833 1.00 0.00 O ATOM 607 CB ASN A 41 8.022 6.045 -2.943 1.00 0.00 C ATOM 608 CG ASN A 41 9.391 5.853 -2.309 1.00 0.00 C ATOM 609 OD1 ASN A 41 10.305 6.646 -2.530 1.00 0.00 O ATOM 610 ND2 ASN A 41 9.535 4.797 -1.519 1.00 0.00 N ATOM 0 H ASN A 41 6.335 4.299 -2.241 1.00 0.00 H new ATOM 0 HA ASN A 41 7.263 5.287 -4.784 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.033 6.955 -3.542 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.283 6.191 -2.155 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.431 4.617 -1.067 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.749 4.165 -1.364 1.00 0.00 H new ATOM 617 N ALA A 42 8.649 2.728 -3.475 1.00 0.00 N ATOM 618 CA ALA A 42 9.667 1.702 -3.646 1.00 0.00 C ATOM 619 C ALA A 42 9.109 0.523 -4.431 1.00 0.00 C ATOM 620 O ALA A 42 9.578 -0.608 -4.303 1.00 0.00 O ATOM 621 CB ALA A 42 10.202 1.246 -2.297 1.00 0.00 C ATOM 0 H ALA A 42 7.884 2.463 -2.855 1.00 0.00 H new ATOM 0 HA ALA A 42 10.494 2.130 -4.212 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.962 0.479 -2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.642 2.095 -1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.386 0.837 -1.701 1.00 0.00 H new ATOM 627 N SER A 43 8.104 0.808 -5.246 1.00 0.00 N ATOM 628 CA SER A 43 7.465 -0.205 -6.069 1.00 0.00 C ATOM 629 C SER A 43 7.351 0.265 -7.517 1.00 0.00 C ATOM 630 O SER A 43 7.509 -0.525 -8.450 1.00 0.00 O ATOM 631 CB SER A 43 6.078 -0.546 -5.516 1.00 0.00 C ATOM 632 OG SER A 43 5.888 -1.948 -5.445 1.00 0.00 O ATOM 0 H SER A 43 7.711 1.743 -5.354 1.00 0.00 H new ATOM 0 HA SER A 43 8.084 -1.102 -6.045 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.961 -0.109 -4.524 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.311 -0.104 -6.151 1.00 0.00 H new ATOM 0 HG SER A 43 5.778 -2.216 -4.509 1.00 0.00 H new ATOM 638 N VAL A 44 7.082 1.556 -7.701 1.00 0.00 N ATOM 639 CA VAL A 44 6.953 2.129 -9.039 1.00 0.00 C ATOM 640 C VAL A 44 5.707 1.606 -9.746 1.00 0.00 C ATOM 641 O VAL A 44 5.787 1.035 -10.833 1.00 0.00 O ATOM 642 CB VAL A 44 8.191 1.823 -9.906 1.00 0.00 C ATOM 643 CG1 VAL A 44 8.147 2.616 -11.202 1.00 0.00 C ATOM 644 CG2 VAL A 44 9.469 2.117 -9.134 1.00 0.00 C ATOM 0 H VAL A 44 6.949 2.224 -6.942 1.00 0.00 H new ATOM 0 HA VAL A 44 6.867 3.208 -8.912 1.00 0.00 H new ATOM 0 HB VAL A 44 8.182 0.763 -10.158 1.00 0.00 H new ATOM 0 HG11 VAL A 44 9.029 2.386 -11.799 1.00 0.00 H new ATOM 0 HG12 VAL A 44 7.250 2.349 -11.761 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.130 3.682 -10.976 1.00 0.00 H new ATOM 0 HG21 VAL A 44 10.332 1.895 -9.761 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.488 3.169 -8.849 1.00 0.00 H new ATOM 0 HG23 VAL A 44 9.503 1.498 -8.238 1.00 0.00 H new