USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=12 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=0.17,f=0.17) USER MOD Set 1.2: A 43 SER OG : rot 111:sc= 0.172 USER MOD Set 2.1: A 9 GLN : amide:sc= -0.0657 X(o=-0.038,f=0) USER MOD Set 2.2: A 39 TYR OH : rot 55:sc= 0.0279 USER MOD Single : A 8 SER OG : rot 84:sc= 0.686 USER MOD Single : A 10 ASN : amide:sc= -8.38! C(o=-8.4!,f=-9.4!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= -3.68! C(o=-4.5!,f=-3.7!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 68:sc= 1.26 USER MOD Single : A 30 ASN :FLIP amide:sc= -2.75 F(o=-3.5,f=-2.7) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -35:sc= 0.614 USER MOD Single : A 37 GLN : amide:sc= -2.86 K(o=-2.9,f=-4.1!) USER MOD Single : A 41 ASN :FLIP amide:sc= -3 F(o=-5.1!,f=-3) USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 -0.238 -11.643 5.746 1.00 0.00 N ATOM 91 CA CYS A 7 -0.762 -10.711 4.758 1.00 0.00 C ATOM 92 C CYS A 7 0.160 -10.630 3.554 1.00 0.00 C ATOM 93 O CYS A 7 1.382 -10.658 3.701 1.00 0.00 O ATOM 94 CB CYS A 7 -0.903 -9.321 5.376 1.00 0.00 C ATOM 95 SG CYS A 7 -1.830 -9.305 6.943 1.00 0.00 S ATOM 0 HA CYS A 7 -1.738 -11.071 4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.091 -8.907 5.548 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.402 -8.665 4.663 1.00 0.00 H new ATOM 100 N SER A 8 -0.417 -10.505 2.361 1.00 0.00 N ATOM 101 CA SER A 8 0.394 -10.389 1.159 1.00 0.00 C ATOM 102 C SER A 8 1.389 -9.258 1.342 1.00 0.00 C ATOM 103 O SER A 8 1.070 -8.232 1.938 1.00 0.00 O ATOM 104 CB SER A 8 -0.468 -10.135 -0.075 1.00 0.00 C ATOM 105 OG SER A 8 -1.562 -11.033 -0.132 1.00 0.00 O ATOM 0 H SER A 8 -1.425 -10.482 2.205 1.00 0.00 H new ATOM 0 HA SER A 8 0.922 -11.330 1.002 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.837 -9.109 -0.059 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.140 -10.241 -0.974 1.00 0.00 H new ATOM 0 HG SER A 8 -2.295 -10.691 0.421 1.00 0.00 H new ATOM 111 N GLN A 9 2.597 -9.458 0.856 1.00 0.00 N ATOM 112 CA GLN A 9 3.649 -8.462 1.003 1.00 0.00 C ATOM 113 C GLN A 9 3.154 -7.049 0.754 1.00 0.00 C ATOM 114 O GLN A 9 2.489 -6.761 -0.241 1.00 0.00 O ATOM 115 CB GLN A 9 4.830 -8.784 0.085 1.00 0.00 C ATOM 116 CG GLN A 9 6.097 -8.020 0.432 1.00 0.00 C ATOM 117 CD GLN A 9 6.965 -7.748 -0.781 1.00 0.00 C ATOM 118 OE1 GLN A 9 7.533 -6.665 -0.923 1.00 0.00 O ATOM 119 NE2 GLN A 9 7.072 -8.733 -1.667 1.00 0.00 N ATOM 0 H GLN A 9 2.879 -10.300 0.355 1.00 0.00 H new ATOM 0 HA GLN A 9 3.981 -8.506 2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.036 -9.853 0.133 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.551 -8.559 -0.944 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.829 -7.074 0.902 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.670 -8.588 1.164 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.584 -9.615 -1.510 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.642 -8.607 -2.503 1.00 0.00 H new ATOM 128 N ASN A 10 3.503 -6.178 1.689 1.00 0.00 N ATOM 129 CA ASN A 10 3.131 -4.778 1.633 1.00 0.00 C ATOM 130 C ASN A 10 1.642 -4.576 1.841 1.00 0.00 C ATOM 131 O ASN A 10 1.055 -3.638 1.299 1.00 0.00 O ATOM 132 CB ASN A 10 3.576 -4.151 0.309 1.00 0.00 C ATOM 133 CG ASN A 10 4.488 -2.960 0.517 1.00 0.00 C ATOM 134 OD1 ASN A 10 5.665 -2.999 0.166 1.00 0.00 O ATOM 135 ND2 ASN A 10 3.951 -1.892 1.101 1.00 0.00 N ATOM 0 H ASN A 10 4.055 -6.427 2.510 1.00 0.00 H new ATOM 0 HA ASN A 10 3.647 -4.276 2.451 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.092 -4.901 -0.291 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.698 -3.839 -0.257 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.521 -1.064 1.273 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.969 -1.901 1.377 1.00 0.00 H new ATOM 142 N GLU A 11 1.030 -5.439 2.641 1.00 0.00 N ATOM 143 CA GLU A 11 -0.393 -5.284 2.917 1.00 0.00 C ATOM 144 C GLU A 11 -0.608 -4.225 3.979 1.00 0.00 C ATOM 145 O GLU A 11 0.182 -4.113 4.917 1.00 0.00 O ATOM 146 CB GLU A 11 -1.056 -6.604 3.309 1.00 0.00 C ATOM 147 CG GLU A 11 -2.269 -6.930 2.449 1.00 0.00 C ATOM 148 CD GLU A 11 -2.664 -8.392 2.509 1.00 0.00 C ATOM 149 OE1 GLU A 11 -3.223 -8.817 3.541 1.00 0.00 O ATOM 150 OE2 GLU A 11 -2.420 -9.113 1.520 1.00 0.00 O ATOM 0 H GLU A 11 1.480 -6.232 3.099 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.874 -4.958 1.995 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.328 -7.411 3.224 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.359 -6.557 4.355 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.111 -6.319 2.773 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.057 -6.659 1.415 1.00 0.00 H new ATOM 157 N TYR A 12 -1.674 -3.432 3.832 1.00 0.00 N ATOM 158 CA TYR A 12 -1.936 -2.372 4.808 1.00 0.00 C ATOM 159 C TYR A 12 -3.130 -2.708 5.684 1.00 0.00 C ATOM 160 O TYR A 12 -4.245 -2.891 5.203 1.00 0.00 O ATOM 161 CB TYR A 12 -2.101 -1.004 4.133 1.00 0.00 C ATOM 162 CG TYR A 12 -3.465 -0.726 3.533 1.00 0.00 C ATOM 163 CD1 TYR A 12 -4.528 -0.325 4.330 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.679 -0.842 2.166 1.00 0.00 C ATOM 165 CE1 TYR A 12 -5.767 -0.053 3.783 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.916 -0.572 1.612 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.955 -0.179 2.425 1.00 0.00 C ATOM 168 OH TYR A 12 -7.188 0.092 1.877 1.00 0.00 O ATOM 0 H TYR A 12 -2.350 -3.500 3.071 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.062 -2.307 5.456 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.883 -0.229 4.867 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.353 -0.916 3.345 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.384 -0.224 5.396 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.865 -1.148 1.525 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.584 0.257 4.418 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.067 -0.669 0.547 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.152 -0.044 0.907 1.00 0.00 H new ATOM 178 N PHE A 13 -2.861 -2.797 6.979 1.00 0.00 N ATOM 179 CA PHE A 13 -3.877 -3.131 7.971 1.00 0.00 C ATOM 180 C PHE A 13 -4.634 -1.891 8.432 1.00 0.00 C ATOM 181 O PHE A 13 -4.205 -1.196 9.351 1.00 0.00 O ATOM 182 CB PHE A 13 -3.215 -3.813 9.171 1.00 0.00 C ATOM 183 CG PHE A 13 -4.189 -4.408 10.144 1.00 0.00 C ATOM 184 CD1 PHE A 13 -4.783 -5.634 9.886 1.00 0.00 C ATOM 185 CD2 PHE A 13 -4.510 -3.744 11.316 1.00 0.00 C ATOM 186 CE1 PHE A 13 -5.682 -6.184 10.781 1.00 0.00 C ATOM 187 CE2 PHE A 13 -5.408 -4.288 12.214 1.00 0.00 C ATOM 188 CZ PHE A 13 -5.994 -5.510 11.946 1.00 0.00 C ATOM 0 H PHE A 13 -1.933 -2.640 7.373 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.595 -3.809 7.510 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.551 -4.599 8.810 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.593 -3.085 9.693 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.541 -6.165 8.977 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.053 -2.789 11.531 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.140 -7.139 10.570 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.651 -3.759 13.124 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.696 -5.938 12.647 1.00 0.00 H new ATOM 198 N ASP A 14 -5.772 -1.635 7.801 1.00 0.00 N ATOM 199 CA ASP A 14 -6.600 -0.488 8.164 1.00 0.00 C ATOM 200 C ASP A 14 -7.242 -0.717 9.520 1.00 0.00 C ATOM 201 O ASP A 14 -8.221 -1.444 9.632 1.00 0.00 O ATOM 202 CB ASP A 14 -7.683 -0.240 7.111 1.00 0.00 C ATOM 203 CG ASP A 14 -7.576 1.137 6.486 1.00 0.00 C ATOM 204 OD1 ASP A 14 -6.439 1.577 6.213 1.00 0.00 O ATOM 205 OD2 ASP A 14 -8.627 1.775 6.270 1.00 0.00 O ATOM 0 H ASP A 14 -6.143 -2.202 7.039 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.959 0.392 8.213 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.607 -0.997 6.331 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.665 -0.352 7.570 1.00 0.00 H new ATOM 210 N SER A 15 -6.689 -0.090 10.549 1.00 0.00 N ATOM 211 CA SER A 15 -7.220 -0.235 11.898 1.00 0.00 C ATOM 212 C SER A 15 -8.727 0.004 11.917 1.00 0.00 C ATOM 213 O SER A 15 -9.432 -0.479 12.803 1.00 0.00 O ATOM 214 CB SER A 15 -6.523 0.733 12.856 1.00 0.00 C ATOM 215 OG SER A 15 -6.606 2.067 12.384 1.00 0.00 O ATOM 0 H SER A 15 -5.876 0.522 10.477 1.00 0.00 H new ATOM 0 HA SER A 15 -7.028 -1.256 12.228 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.980 0.664 13.843 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.477 0.448 12.968 1.00 0.00 H new ATOM 0 HG SER A 15 -6.155 2.666 13.015 1.00 0.00 H new ATOM 221 N LEU A 16 -9.217 0.742 10.925 1.00 0.00 N ATOM 222 CA LEU A 16 -10.643 1.029 10.825 1.00 0.00 C ATOM 223 C LEU A 16 -11.374 -0.123 10.143 1.00 0.00 C ATOM 224 O LEU A 16 -12.557 -0.357 10.388 1.00 0.00 O ATOM 225 CB LEU A 16 -10.872 2.327 10.047 1.00 0.00 C ATOM 226 CG LEU A 16 -12.329 2.784 9.966 1.00 0.00 C ATOM 227 CD1 LEU A 16 -12.413 4.302 9.939 1.00 0.00 C ATOM 228 CD2 LEU A 16 -13.008 2.190 8.742 1.00 0.00 C ATOM 0 H LEU A 16 -8.650 1.150 10.182 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.040 1.147 11.833 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.284 3.119 10.510 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.491 2.198 9.034 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.850 2.427 10.855 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -13.458 4.608 9.881 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.966 4.707 10.847 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.876 4.681 9.070 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -14.044 2.526 8.701 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.485 2.515 7.842 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -12.982 1.102 8.804 1.00 0.00 H new ATOM 240 N LEU A 17 -10.656 -0.834 9.278 1.00 0.00 N ATOM 241 CA LEU A 17 -11.217 -1.960 8.545 1.00 0.00 C ATOM 242 C LEU A 17 -10.783 -3.299 9.141 1.00 0.00 C ATOM 243 O LEU A 17 -11.335 -4.342 8.792 1.00 0.00 O ATOM 244 CB LEU A 17 -10.776 -1.881 7.086 1.00 0.00 C ATOM 245 CG LEU A 17 -11.130 -0.576 6.375 1.00 0.00 C ATOM 246 CD1 LEU A 17 -10.388 -0.469 5.052 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.632 -0.479 6.156 1.00 0.00 C ATOM 0 H LEU A 17 -9.676 -0.646 9.068 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.303 -1.902 8.616 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.696 -2.021 7.040 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.228 -2.709 6.540 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.821 0.255 7.008 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.653 0.467 4.561 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.314 -0.491 5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.664 -1.306 4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.866 0.457 5.648 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.965 -1.317 5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.143 -0.507 7.119 1.00 0.00 H new ATOM 259 N HIS A 18 -9.772 -3.271 10.015 1.00 0.00 N ATOM 260 CA HIS A 18 -9.249 -4.486 10.633 1.00 0.00 C ATOM 261 C HIS A 18 -8.995 -5.540 9.577 1.00 0.00 C ATOM 262 O HIS A 18 -9.373 -6.705 9.716 1.00 0.00 O ATOM 263 CB HIS A 18 -10.192 -5.021 11.696 1.00 0.00 C ATOM 264 CG HIS A 18 -11.580 -5.300 11.209 1.00 0.00 C ATOM 265 ND1 HIS A 18 -12.077 -6.341 10.500 1.00 0.00 N flip ATOM 266 CD2 HIS A 18 -12.643 -4.452 11.438 1.00 0.00 C flip ATOM 267 CE1 HIS A 18 -13.418 -6.106 10.317 1.00 0.00 C flip ATOM 268 NE2 HIS A 18 -13.734 -4.960 10.893 1.00 0.00 N flip ATOM 0 H HIS A 18 -9.301 -2.416 10.309 1.00 0.00 H new ATOM 0 HA HIS A 18 -8.307 -4.235 11.121 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -9.773 -5.940 12.107 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.245 -4.301 12.513 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -11.553 -7.149 10.164 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -12.592 -3.518 11.978 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -14.102 -6.753 9.788 1.00 0.00 H new ATOM 277 N ALA A 19 -8.354 -5.098 8.521 1.00 0.00 N ATOM 278 CA ALA A 19 -8.028 -5.955 7.397 1.00 0.00 C ATOM 279 C ALA A 19 -6.798 -5.470 6.661 1.00 0.00 C ATOM 280 O ALA A 19 -6.824 -4.423 6.013 1.00 0.00 O ATOM 281 CB ALA A 19 -9.184 -6.015 6.418 1.00 0.00 C ATOM 0 H ALA A 19 -8.042 -4.133 8.413 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.830 -6.947 7.803 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.920 -6.663 5.582 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.066 -6.412 6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.399 -5.013 6.047 1.00 0.00 H new ATOM 287 N CYS A 20 -5.735 -6.244 6.728 1.00 0.00 N ATOM 288 CA CYS A 20 -4.528 -5.891 6.015 1.00 0.00 C ATOM 289 C CYS A 20 -4.783 -6.056 4.522 1.00 0.00 C ATOM 290 O CYS A 20 -4.950 -7.167 4.021 1.00 0.00 O ATOM 291 CB CYS A 20 -3.342 -6.735 6.474 1.00 0.00 C ATOM 292 SG CYS A 20 -3.633 -8.531 6.426 1.00 0.00 S ATOM 0 H CYS A 20 -5.682 -7.111 7.262 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.270 -4.854 6.228 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.482 -6.502 5.847 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.081 -6.449 7.493 1.00 0.00 H new ATOM 297 N ILE A 21 -4.871 -4.928 3.835 1.00 0.00 N ATOM 298 CA ILE A 21 -5.174 -4.900 2.410 1.00 0.00 C ATOM 299 C ILE A 21 -4.020 -4.357 1.582 1.00 0.00 C ATOM 300 O ILE A 21 -3.341 -3.424 1.997 1.00 0.00 O ATOM 301 CB ILE A 21 -6.386 -3.990 2.177 1.00 0.00 C ATOM 302 CG1 ILE A 21 -7.574 -4.462 3.018 1.00 0.00 C ATOM 303 CG2 ILE A 21 -6.766 -3.922 0.702 1.00 0.00 C ATOM 304 CD1 ILE A 21 -8.462 -3.338 3.504 1.00 0.00 C ATOM 0 H ILE A 21 -4.735 -4.005 4.248 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.369 -5.927 2.100 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.110 -2.983 2.489 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.172 -5.156 2.428 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.200 -5.016 3.879 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -7.629 -3.268 0.578 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.927 -3.529 0.128 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.014 -4.921 0.344 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.282 -3.750 4.093 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.879 -2.655 4.122 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.866 -2.797 2.648 1.00 0.00 H new ATOM 316 N PRO A 22 -3.794 -4.910 0.381 1.00 0.00 N ATOM 317 CA PRO A 22 -2.730 -4.438 -0.503 1.00 0.00 C ATOM 318 C PRO A 22 -2.770 -2.921 -0.679 1.00 0.00 C ATOM 319 O PRO A 22 -3.746 -2.274 -0.301 1.00 0.00 O ATOM 320 CB PRO A 22 -3.010 -5.154 -1.838 1.00 0.00 C ATOM 321 CG PRO A 22 -4.375 -5.748 -1.693 1.00 0.00 C ATOM 322 CD PRO A 22 -4.550 -6.014 -0.224 1.00 0.00 C ATOM 0 HA PRO A 22 -1.739 -4.655 -0.104 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.973 -4.455 -2.674 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.265 -5.925 -2.034 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.140 -5.065 -2.061 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.465 -6.668 -2.271 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.599 -5.999 0.071 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.152 -6.987 0.064 1.00 0.00 H new ATOM 330 N CYS A 23 -1.704 -2.355 -1.243 1.00 0.00 N ATOM 331 CA CYS A 23 -1.635 -0.902 -1.450 1.00 0.00 C ATOM 332 C CYS A 23 -1.097 -0.542 -2.834 1.00 0.00 C ATOM 333 O CYS A 23 -1.304 0.574 -3.310 1.00 0.00 O ATOM 334 CB CYS A 23 -0.764 -0.242 -0.376 1.00 0.00 C ATOM 335 SG CYS A 23 -1.229 1.480 -0.006 1.00 0.00 S ATOM 0 H CYS A 23 -0.883 -2.870 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.655 -0.525 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.826 -0.830 0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.276 -0.266 -0.700 1.00 0.00 H new ATOM 340 N GLN A 24 -0.409 -1.478 -3.479 1.00 0.00 N ATOM 341 CA GLN A 24 0.147 -1.227 -4.811 1.00 0.00 C ATOM 342 C GLN A 24 -0.911 -0.647 -5.734 1.00 0.00 C ATOM 343 O GLN A 24 -0.673 0.330 -6.444 1.00 0.00 O ATOM 344 CB GLN A 24 0.729 -2.506 -5.431 1.00 0.00 C ATOM 345 CG GLN A 24 1.136 -3.565 -4.418 1.00 0.00 C ATOM 346 CD GLN A 24 1.990 -4.659 -5.028 1.00 0.00 C ATOM 347 OE1 GLN A 24 3.211 -4.529 -5.123 1.00 0.00 O ATOM 348 NE2 GLN A 24 1.350 -5.744 -5.447 1.00 0.00 N ATOM 0 H GLN A 24 -0.222 -2.410 -3.109 1.00 0.00 H new ATOM 0 HA GLN A 24 0.955 -0.505 -4.693 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.008 -2.934 -6.110 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.599 -2.241 -6.031 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.685 -3.092 -3.604 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.241 -4.009 -3.982 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.337 -5.809 -5.348 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.871 -6.513 -5.868 1.00 0.00 H new ATOM 357 N LEU A 25 -2.081 -1.257 -5.708 1.00 0.00 N ATOM 358 CA LEU A 25 -3.196 -0.810 -6.529 1.00 0.00 C ATOM 359 C LEU A 25 -3.570 0.635 -6.202 1.00 0.00 C ATOM 360 O LEU A 25 -4.221 1.312 -6.998 1.00 0.00 O ATOM 361 CB LEU A 25 -4.407 -1.721 -6.324 1.00 0.00 C ATOM 362 CG LEU A 25 -4.762 -2.009 -4.862 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.031 -1.271 -4.462 1.00 0.00 C ATOM 364 CD2 LEU A 25 -4.920 -3.506 -4.634 1.00 0.00 C ATOM 0 H LEU A 25 -2.287 -2.068 -5.125 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.887 -0.859 -7.573 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.271 -1.266 -6.809 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.220 -2.668 -6.830 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.945 -1.650 -4.235 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.266 -1.489 -3.420 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.882 -0.198 -4.583 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.856 -1.596 -5.095 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.172 -3.690 -3.590 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.716 -3.889 -5.273 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.985 -4.012 -4.876 1.00 0.00 H new ATOM 376 N ARG A 26 -3.162 1.098 -5.023 1.00 0.00 N ATOM 377 CA ARG A 26 -3.465 2.463 -4.593 1.00 0.00 C ATOM 378 C ARG A 26 -2.385 3.447 -5.024 1.00 0.00 C ATOM 379 O ARG A 26 -2.517 4.656 -4.834 1.00 0.00 O ATOM 380 CB ARG A 26 -3.641 2.532 -3.076 1.00 0.00 C ATOM 381 CG ARG A 26 -4.393 1.348 -2.484 1.00 0.00 C ATOM 382 CD ARG A 26 -5.811 1.729 -2.083 1.00 0.00 C ATOM 383 NE ARG A 26 -6.785 1.319 -3.092 1.00 0.00 N ATOM 384 CZ ARG A 26 -8.083 1.160 -2.848 1.00 0.00 C ATOM 385 NH1 ARG A 26 -8.570 1.380 -1.632 1.00 0.00 N ATOM 386 NH2 ARG A 26 -8.899 0.780 -3.822 1.00 0.00 N ATOM 0 H ARG A 26 -2.623 0.552 -4.350 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.400 2.745 -5.078 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.658 2.595 -2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.173 3.449 -2.824 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.425 0.536 -3.211 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.856 0.974 -1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.057 1.263 -1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.871 2.807 -1.936 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.450 1.144 -4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.948 1.673 -0.879 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.566 1.256 -1.452 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.531 0.610 -4.758 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.894 0.658 -3.635 1.00 0.00 H new ATOM 400 N CYS A 27 -1.323 2.923 -5.597 1.00 0.00 N ATOM 401 CA CYS A 27 -0.209 3.750 -6.057 1.00 0.00 C ATOM 402 C CYS A 27 -0.668 4.797 -7.072 1.00 0.00 C ATOM 403 O CYS A 27 -1.267 4.470 -8.096 1.00 0.00 O ATOM 404 CB CYS A 27 0.885 2.874 -6.668 1.00 0.00 C ATOM 405 SG CYS A 27 1.768 1.839 -5.455 1.00 0.00 S ATOM 0 H CYS A 27 -1.200 1.924 -5.760 1.00 0.00 H new ATOM 0 HA CYS A 27 0.192 4.275 -5.190 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.439 2.229 -7.425 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.606 3.513 -7.178 1.00 0.00 H new ATOM 410 N SER A 28 -0.359 6.060 -6.778 1.00 0.00 N ATOM 411 CA SER A 28 -0.702 7.179 -7.644 1.00 0.00 C ATOM 412 C SER A 28 -2.137 7.102 -8.154 1.00 0.00 C ATOM 413 O SER A 28 -2.454 7.618 -9.226 1.00 0.00 O ATOM 414 CB SER A 28 0.278 7.220 -8.805 1.00 0.00 C ATOM 415 OG SER A 28 0.444 8.541 -9.292 1.00 0.00 O ATOM 0 H SER A 28 0.137 6.332 -5.930 1.00 0.00 H new ATOM 0 HA SER A 28 -0.632 8.097 -7.060 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.242 6.824 -8.484 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.080 6.576 -9.608 1.00 0.00 H new ATOM 0 HG SER A 28 1.081 8.537 -10.037 1.00 0.00 H new ATOM 421 N SER A 29 -3.002 6.466 -7.374 1.00 0.00 N ATOM 422 CA SER A 29 -4.405 6.329 -7.739 1.00 0.00 C ATOM 423 C SER A 29 -5.158 5.508 -6.703 1.00 0.00 C ATOM 424 O SER A 29 -4.597 4.609 -6.084 1.00 0.00 O ATOM 425 CB SER A 29 -4.535 5.663 -9.103 1.00 0.00 C ATOM 426 OG SER A 29 -4.545 6.623 -10.146 1.00 0.00 O ATOM 0 H SER A 29 -2.755 6.036 -6.483 1.00 0.00 H new ATOM 0 HA SER A 29 -4.839 7.328 -7.780 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.707 4.970 -9.252 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.453 5.076 -9.137 1.00 0.00 H new ATOM 0 HG SER A 29 -3.664 7.048 -10.208 1.00 0.00 H new ATOM 432 N ASN A 30 -6.433 5.820 -6.525 1.00 0.00 N ATOM 433 CA ASN A 30 -7.269 5.108 -5.565 1.00 0.00 C ATOM 434 C ASN A 30 -6.836 5.432 -4.140 1.00 0.00 C ATOM 435 O ASN A 30 -6.416 4.553 -3.389 1.00 0.00 O ATOM 436 CB ASN A 30 -7.200 3.597 -5.810 1.00 0.00 C ATOM 437 CG ASN A 30 -8.552 2.926 -5.665 1.00 0.00 C ATOM 438 OD1 ASN A 30 -9.304 3.323 -4.646 1.00 0.00 O flip ATOM 439 ND2 ASN A 30 -8.916 2.061 -6.461 1.00 0.00 N flip ATOM 0 H ASN A 30 -6.914 6.563 -7.033 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.300 5.434 -5.699 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.811 3.411 -6.811 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.498 3.149 -5.107 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.305 1.786 -7.230 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.829 1.619 -6.351 1.00 0.00 H new ATOM 446 N THR A 31 -6.949 6.705 -3.780 1.00 0.00 N ATOM 447 CA THR A 31 -6.576 7.167 -2.450 1.00 0.00 C ATOM 448 C THR A 31 -5.048 7.208 -2.303 1.00 0.00 C ATOM 449 O THR A 31 -4.396 6.166 -2.229 1.00 0.00 O ATOM 450 CB THR A 31 -7.235 6.272 -1.392 1.00 0.00 C ATOM 451 OG1 THR A 31 -7.959 7.054 -0.460 1.00 0.00 O ATOM 452 CG2 THR A 31 -6.276 5.399 -0.603 1.00 0.00 C ATOM 0 H THR A 31 -7.298 7.439 -4.396 1.00 0.00 H new ATOM 0 HA THR A 31 -6.937 8.185 -2.301 1.00 0.00 H new ATOM 0 HB THR A 31 -7.883 5.611 -1.968 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.374 6.468 0.206 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.836 4.804 0.119 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.743 4.736 -1.284 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.560 6.029 -0.076 1.00 0.00 H new ATOM 460 N PRO A 32 -4.448 8.417 -2.283 1.00 0.00 N ATOM 461 CA PRO A 32 -2.992 8.572 -2.163 1.00 0.00 C ATOM 462 C PRO A 32 -2.380 7.695 -1.069 1.00 0.00 C ATOM 463 O PRO A 32 -2.750 7.799 0.101 1.00 0.00 O ATOM 464 CB PRO A 32 -2.830 10.051 -1.815 1.00 0.00 C ATOM 465 CG PRO A 32 -3.970 10.710 -2.504 1.00 0.00 C ATOM 466 CD PRO A 32 -5.130 9.727 -2.396 1.00 0.00 C ATOM 0 HA PRO A 32 -2.479 8.266 -3.075 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.867 10.214 -0.738 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -1.874 10.441 -2.164 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -4.216 11.662 -2.034 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -3.730 10.922 -3.546 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.754 9.933 -1.526 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.778 9.770 -3.271 1.00 0.00 H new ATOM 474 N PRO A 33 -1.423 6.821 -1.439 1.00 0.00 N ATOM 475 CA PRO A 33 -0.747 5.929 -0.490 1.00 0.00 C ATOM 476 C PRO A 33 0.124 6.682 0.491 1.00 0.00 C ATOM 477 O PRO A 33 1.339 6.730 0.346 1.00 0.00 O ATOM 478 CB PRO A 33 0.111 5.032 -1.383 1.00 0.00 C ATOM 479 CG PRO A 33 0.326 5.823 -2.625 1.00 0.00 C ATOM 480 CD PRO A 33 -0.920 6.641 -2.815 1.00 0.00 C ATOM 0 HA PRO A 33 -1.461 5.381 0.125 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.058 4.786 -0.903 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.393 4.089 -1.597 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.203 6.464 -2.533 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.497 5.169 -3.480 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.704 7.597 -3.292 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.646 6.127 -3.444 1.00 0.00 H new ATOM 488 N LEU A 34 -0.500 7.261 1.502 1.00 0.00 N ATOM 489 CA LEU A 34 0.255 7.996 2.506 1.00 0.00 C ATOM 490 C LEU A 34 1.189 7.055 3.259 1.00 0.00 C ATOM 491 O LEU A 34 2.362 7.370 3.459 1.00 0.00 O ATOM 492 CB LEU A 34 -0.670 8.743 3.477 1.00 0.00 C ATOM 493 CG LEU A 34 -1.785 9.558 2.819 1.00 0.00 C ATOM 494 CD1 LEU A 34 -2.560 10.343 3.866 1.00 0.00 C ATOM 495 CD2 LEU A 34 -1.212 10.494 1.763 1.00 0.00 C ATOM 0 H LEU A 34 -1.509 7.239 1.650 1.00 0.00 H new ATOM 0 HA LEU A 34 0.855 8.746 1.991 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.123 8.017 4.153 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.064 9.413 4.088 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.472 8.868 2.329 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.349 10.917 3.380 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.003 9.653 4.584 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.884 11.023 4.385 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.020 11.065 1.306 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.503 11.178 2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.702 9.910 0.997 1.00 0.00 H new ATOM 507 N THR A 35 0.682 5.891 3.650 1.00 0.00 N ATOM 508 CA THR A 35 1.494 4.916 4.345 1.00 0.00 C ATOM 509 C THR A 35 2.213 4.008 3.348 1.00 0.00 C ATOM 510 O THR A 35 2.956 3.111 3.746 1.00 0.00 O ATOM 511 CB THR A 35 0.630 4.075 5.288 1.00 0.00 C ATOM 512 OG1 THR A 35 1.431 3.187 6.045 1.00 0.00 O ATOM 513 CG2 THR A 35 -0.416 3.251 4.568 1.00 0.00 C ATOM 0 H THR A 35 -0.285 5.606 3.495 1.00 0.00 H new ATOM 0 HA THR A 35 2.240 5.451 4.933 1.00 0.00 H new ATOM 0 HB THR A 35 0.122 4.794 5.931 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.181 2.875 5.497 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.993 2.679 5.295 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.083 3.912 4.015 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.073 2.567 3.875 1.00 0.00 H new ATOM 521 N CYS A 36 1.989 4.231 2.045 1.00 0.00 N ATOM 522 CA CYS A 36 2.632 3.398 1.029 1.00 0.00 C ATOM 523 C CYS A 36 3.389 4.220 -0.014 1.00 0.00 C ATOM 524 O CYS A 36 4.047 3.657 -0.888 1.00 0.00 O ATOM 525 CB CYS A 36 1.608 2.497 0.333 1.00 0.00 C ATOM 526 SG CYS A 36 0.158 2.069 1.353 1.00 0.00 S ATOM 0 H CYS A 36 1.381 4.964 1.679 1.00 0.00 H new ATOM 0 HA CYS A 36 3.361 2.781 1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.264 2.993 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.104 1.576 0.025 1.00 0.00 H new ATOM 531 N GLN A 37 3.292 5.544 0.066 1.00 0.00 N ATOM 532 CA GLN A 37 3.972 6.421 -0.885 1.00 0.00 C ATOM 533 C GLN A 37 5.421 6.003 -1.082 1.00 0.00 C ATOM 534 O GLN A 37 5.914 5.930 -2.206 1.00 0.00 O ATOM 535 CB GLN A 37 3.915 7.874 -0.405 1.00 0.00 C ATOM 536 CG GLN A 37 3.745 8.888 -1.525 1.00 0.00 C ATOM 537 CD GLN A 37 2.579 8.568 -2.439 1.00 0.00 C ATOM 538 OE1 GLN A 37 2.720 7.817 -3.403 1.00 0.00 O ATOM 539 NE2 GLN A 37 1.419 9.141 -2.142 1.00 0.00 N ATOM 0 H GLN A 37 2.750 6.034 0.778 1.00 0.00 H new ATOM 0 HA GLN A 37 3.456 6.336 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.089 7.982 0.298 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.830 8.102 0.142 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.600 9.878 -1.093 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.661 8.928 -2.114 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.347 9.757 -1.332 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.600 8.965 -2.723 1.00 0.00 H new ATOM 548 N ARG A 38 6.091 5.732 0.024 1.00 0.00 N ATOM 549 CA ARG A 38 7.490 5.321 0.002 1.00 0.00 C ATOM 550 C ARG A 38 7.676 4.040 -0.795 1.00 0.00 C ATOM 551 O ARG A 38 8.547 3.965 -1.661 1.00 0.00 O ATOM 552 CB ARG A 38 8.010 5.133 1.429 1.00 0.00 C ATOM 553 CG ARG A 38 8.903 6.266 1.907 1.00 0.00 C ATOM 554 CD ARG A 38 9.588 5.919 3.218 1.00 0.00 C ATOM 555 NE ARG A 38 8.620 5.565 4.254 1.00 0.00 N ATOM 556 CZ ARG A 38 8.921 4.856 5.340 1.00 0.00 C ATOM 557 NH1 ARG A 38 10.161 4.423 5.537 1.00 0.00 N ATOM 558 NH2 ARG A 38 7.980 4.577 6.230 1.00 0.00 N ATOM 0 H ARG A 38 5.687 5.789 0.959 1.00 0.00 H new ATOM 0 HA ARG A 38 8.063 6.109 -0.486 1.00 0.00 H new ATOM 0 HB2 ARG A 38 7.161 5.040 2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.565 4.197 1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.655 6.483 1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.308 7.171 2.034 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.275 5.087 3.061 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.186 6.767 3.552 1.00 0.00 H new ATOM 0 HE ARG A 38 7.657 5.880 4.138 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.889 4.633 4.854 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.385 3.880 6.371 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.026 4.905 6.083 1.00 0.00 H new ATOM 0 HH22 ARG A 38 8.210 4.034 7.062 1.00 0.00 H new ATOM 572 N TYR A 39 6.872 3.031 -0.507 1.00 0.00 N ATOM 573 CA TYR A 39 6.999 1.769 -1.208 1.00 0.00 C ATOM 574 C TYR A 39 6.462 1.856 -2.626 1.00 0.00 C ATOM 575 O TYR A 39 7.026 1.255 -3.540 1.00 0.00 O ATOM 576 CB TYR A 39 6.307 0.641 -0.439 1.00 0.00 C ATOM 577 CG TYR A 39 6.393 -0.698 -1.135 1.00 0.00 C ATOM 578 CD1 TYR A 39 7.540 -1.475 -1.046 1.00 0.00 C ATOM 579 CD2 TYR A 39 5.332 -1.176 -1.893 1.00 0.00 C ATOM 580 CE1 TYR A 39 7.628 -2.694 -1.694 1.00 0.00 C ATOM 581 CE2 TYR A 39 5.410 -2.392 -2.541 1.00 0.00 C ATOM 582 CZ TYR A 39 6.559 -3.147 -2.439 1.00 0.00 C ATOM 583 OH TYR A 39 6.642 -4.359 -3.087 1.00 0.00 O ATOM 0 H TYR A 39 6.135 3.061 0.197 1.00 0.00 H new ATOM 0 HA TYR A 39 8.063 1.541 -1.271 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.755 0.557 0.551 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.258 0.900 -0.293 1.00 0.00 H new ATOM 0 HD1 TYR A 39 8.377 -1.122 -0.462 1.00 0.00 H new ATOM 0 HD2 TYR A 39 4.431 -0.586 -1.977 1.00 0.00 H new ATOM 0 HE1 TYR A 39 8.527 -3.287 -1.617 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.575 -2.750 -3.125 1.00 0.00 H new ATOM 0 HH TYR A 39 6.877 -5.059 -2.443 1.00 0.00 H new ATOM 593 N CYS A 40 5.386 2.609 -2.823 1.00 0.00 N ATOM 594 CA CYS A 40 4.824 2.759 -4.163 1.00 0.00 C ATOM 595 C CYS A 40 5.926 3.158 -5.137 1.00 0.00 C ATOM 596 O CYS A 40 5.882 2.822 -6.321 1.00 0.00 O ATOM 597 CB CYS A 40 3.695 3.790 -4.185 1.00 0.00 C ATOM 598 SG CYS A 40 2.054 3.074 -3.868 1.00 0.00 S ATOM 0 H CYS A 40 4.892 3.117 -2.089 1.00 0.00 H new ATOM 0 HA CYS A 40 4.400 1.802 -4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.899 4.557 -3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.685 4.286 -5.156 1.00 0.00 H new ATOM 603 N ASN A 41 6.929 3.856 -4.612 1.00 0.00 N ATOM 604 CA ASN A 41 8.069 4.281 -5.412 1.00 0.00 C ATOM 605 C ASN A 41 8.758 3.079 -6.031 1.00 0.00 C ATOM 606 O ASN A 41 9.331 3.155 -7.118 1.00 0.00 O ATOM 607 CB ASN A 41 9.061 5.065 -4.551 1.00 0.00 C ATOM 608 CG ASN A 41 8.458 6.309 -3.953 1.00 0.00 C ATOM 609 OD1 ASN A 41 8.351 6.305 -2.636 1.00 0.00 O flip ATOM 610 ND2 ASN A 41 8.095 7.253 -4.656 1.00 0.00 N flip ATOM 0 H ASN A 41 6.973 4.139 -3.633 1.00 0.00 H new ATOM 0 HA ASN A 41 7.707 4.929 -6.210 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.427 4.423 -3.750 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.924 5.340 -5.158 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.200 7.204 -5.669 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.689 8.083 -4.225 1.00 0.00 H new ATOM 617 N ALA A 42 8.681 1.969 -5.324 1.00 0.00 N ATOM 618 CA ALA A 42 9.275 0.719 -5.779 1.00 0.00 C ATOM 619 C ALA A 42 8.207 -0.201 -6.352 1.00 0.00 C ATOM 620 O ALA A 42 8.322 -1.425 -6.294 1.00 0.00 O ATOM 621 CB ALA A 42 10.019 0.037 -4.639 1.00 0.00 C ATOM 0 H ALA A 42 8.209 1.904 -4.422 1.00 0.00 H new ATOM 0 HA ALA A 42 9.992 0.943 -6.569 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.457 -0.895 -4.996 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.810 0.694 -4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.324 -0.176 -3.827 1.00 0.00 H new ATOM 627 N SER A 43 7.167 0.408 -6.906 1.00 0.00 N ATOM 628 CA SER A 43 6.063 -0.330 -7.500 1.00 0.00 C ATOM 629 C SER A 43 5.634 0.291 -8.831 1.00 0.00 C ATOM 630 O SER A 43 5.049 -0.385 -9.677 1.00 0.00 O ATOM 631 CB SER A 43 4.876 -0.376 -6.537 1.00 0.00 C ATOM 632 OG SER A 43 4.904 -1.553 -5.749 1.00 0.00 O ATOM 0 H SER A 43 7.066 1.422 -6.956 1.00 0.00 H new ATOM 0 HA SER A 43 6.406 -1.346 -7.694 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.896 0.500 -5.889 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.944 -0.334 -7.101 1.00 0.00 H new ATOM 0 HG SER A 43 5.100 -1.319 -4.818 1.00 0.00 H new ATOM 638 N VAL A 44 5.928 1.576 -9.013 1.00 0.00 N ATOM 639 CA VAL A 44 5.576 2.274 -10.239 1.00 0.00 C ATOM 640 C VAL A 44 6.617 3.336 -10.576 1.00 0.00 C ATOM 641 O VAL A 44 6.302 4.521 -10.690 1.00 0.00 O ATOM 642 CB VAL A 44 4.188 2.937 -10.136 1.00 0.00 C ATOM 643 CG1 VAL A 44 3.760 3.499 -11.482 1.00 0.00 C ATOM 644 CG2 VAL A 44 3.159 1.945 -9.611 1.00 0.00 C ATOM 0 H VAL A 44 6.410 2.153 -8.324 1.00 0.00 H new ATOM 0 HA VAL A 44 5.548 1.528 -11.034 1.00 0.00 H new ATOM 0 HB VAL A 44 4.254 3.765 -9.430 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.778 3.962 -11.387 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.483 4.245 -11.811 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.712 2.693 -12.214 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.186 2.431 -9.545 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.095 1.094 -10.289 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.459 1.599 -8.622 1.00 0.00 H new