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 29 SER OG : rot 180:sc= -0.252 USER MOD Set 1.2: A 30 ASN : amide:sc= 0.151 X(o=-0.1,f=-0.39) USER MOD Set 2.1: A 9 GLN : amide:sc= -0.0578 K(o=-5.3,f=-3.2) USER MOD Set 2.2: A 10 ASN : amide:sc= -5.26! K(o=-5.3!,f=-3.2) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -30:sc= -1.45! USER MOD Single : A 15 SER OG : rot -24:sc= 0.491 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -59:sc= 0.927 USER MOD Single : A 35 THR OG1 : rot -23:sc= 0.746 USER MOD Single : A 37 GLN : amide:sc= -1.72 K(o=-1.7,f=-4.1!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.95! X(o=-0.95!,f=-1.3) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 1.864 -6.387 8.791 1.00 0.00 N ATOM 91 CA CYS A 7 1.402 -7.284 7.737 1.00 0.00 C ATOM 92 C CYS A 7 2.510 -7.546 6.739 1.00 0.00 C ATOM 93 O CYS A 7 3.514 -6.832 6.711 1.00 0.00 O ATOM 94 CB CYS A 7 0.212 -6.684 6.988 1.00 0.00 C ATOM 95 SG CYS A 7 -0.723 -7.906 5.997 1.00 0.00 S ATOM 0 HA CYS A 7 1.100 -8.216 8.214 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.463 -6.220 7.707 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.570 -5.892 6.330 1.00 0.00 H new ATOM 100 N SER A 8 2.313 -8.556 5.900 1.00 0.00 N ATOM 101 CA SER A 8 3.285 -8.886 4.869 1.00 0.00 C ATOM 102 C SER A 8 3.727 -7.614 4.167 1.00 0.00 C ATOM 103 O SER A 8 3.066 -6.584 4.255 1.00 0.00 O ATOM 104 CB SER A 8 2.688 -9.868 3.859 1.00 0.00 C ATOM 105 OG SER A 8 2.145 -11.003 4.510 1.00 0.00 O ATOM 0 H SER A 8 1.490 -9.159 5.914 1.00 0.00 H new ATOM 0 HA SER A 8 4.148 -9.361 5.335 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.910 -9.371 3.280 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.458 -10.183 3.155 1.00 0.00 H new ATOM 0 HG SER A 8 1.768 -11.614 3.843 1.00 0.00 H new ATOM 111 N GLN A 9 4.857 -7.681 3.499 1.00 0.00 N ATOM 112 CA GLN A 9 5.404 -6.521 2.812 1.00 0.00 C ATOM 113 C GLN A 9 4.347 -5.715 2.067 1.00 0.00 C ATOM 114 O GLN A 9 3.384 -6.253 1.519 1.00 0.00 O ATOM 115 CB GLN A 9 6.521 -6.941 1.854 1.00 0.00 C ATOM 116 CG GLN A 9 7.457 -5.806 1.469 1.00 0.00 C ATOM 117 CD GLN A 9 8.473 -6.220 0.420 1.00 0.00 C ATOM 118 OE1 GLN A 9 9.611 -6.561 0.743 1.00 0.00 O ATOM 119 NE2 GLN A 9 8.067 -6.192 -0.843 1.00 0.00 N ATOM 0 H GLN A 9 5.420 -8.527 3.414 1.00 0.00 H new ATOM 0 HA GLN A 9 5.812 -5.869 3.584 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.103 -7.739 2.316 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.075 -7.355 0.950 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.871 -4.968 1.091 1.00 0.00 H new ATOM 0 HG3 GLN A 9 7.980 -5.454 2.358 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.115 -5.903 -1.066 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.707 -6.460 -1.591 1.00 0.00 H new ATOM 128 N ASN A 10 4.566 -4.408 2.072 1.00 0.00 N ATOM 129 CA ASN A 10 3.696 -3.434 1.424 1.00 0.00 C ATOM 130 C ASN A 10 2.225 -3.634 1.747 1.00 0.00 C ATOM 131 O ASN A 10 1.362 -3.285 0.939 1.00 0.00 O ATOM 132 CB ASN A 10 3.894 -3.423 -0.108 1.00 0.00 C ATOM 133 CG ASN A 10 3.642 -4.779 -0.752 1.00 0.00 C ATOM 134 OD1 ASN A 10 2.578 -5.009 -1.328 1.00 0.00 O ATOM 135 ND2 ASN A 10 4.612 -5.690 -0.665 1.00 0.00 N ATOM 0 H ASN A 10 5.370 -3.985 2.536 1.00 0.00 H new ATOM 0 HA ASN A 10 3.993 -2.468 1.832 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.222 -2.687 -0.550 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.911 -3.103 -0.335 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.485 -6.612 -1.083 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.481 -5.465 -0.180 1.00 0.00 H new ATOM 142 N GLU A 11 1.921 -4.151 2.930 1.00 0.00 N ATOM 143 CA GLU A 11 0.521 -4.316 3.299 1.00 0.00 C ATOM 144 C GLU A 11 0.092 -3.257 4.287 1.00 0.00 C ATOM 145 O GLU A 11 0.782 -2.997 5.272 1.00 0.00 O ATOM 146 CB GLU A 11 0.216 -5.717 3.824 1.00 0.00 C ATOM 147 CG GLU A 11 -0.760 -6.494 2.950 1.00 0.00 C ATOM 148 CD GLU A 11 -0.310 -7.920 2.699 1.00 0.00 C ATOM 149 OE1 GLU A 11 0.676 -8.109 1.956 1.00 0.00 O ATOM 150 OE2 GLU A 11 -0.947 -8.848 3.241 1.00 0.00 O ATOM 0 H GLU A 11 2.598 -4.454 3.630 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.063 -4.190 2.387 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.147 -6.278 3.902 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.194 -5.638 4.831 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.740 -6.505 3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.876 -5.980 1.996 1.00 0.00 H new ATOM 157 N TYR A 12 -1.058 -2.637 4.013 1.00 0.00 N ATOM 158 CA TYR A 12 -1.559 -1.586 4.904 1.00 0.00 C ATOM 159 C TYR A 12 -2.871 -1.990 5.552 1.00 0.00 C ATOM 160 O TYR A 12 -3.861 -2.237 4.869 1.00 0.00 O ATOM 161 CB TYR A 12 -1.718 -0.256 4.164 1.00 0.00 C ATOM 162 CG TYR A 12 -2.967 -0.152 3.315 1.00 0.00 C ATOM 163 CD1 TYR A 12 -4.156 0.321 3.853 1.00 0.00 C ATOM 164 CD2 TYR A 12 -2.954 -0.522 1.978 1.00 0.00 C ATOM 165 CE1 TYR A 12 -5.296 0.418 3.083 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.091 -0.427 1.200 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.260 0.043 1.758 1.00 0.00 C ATOM 168 OH TYR A 12 -6.397 0.135 0.991 1.00 0.00 O ATOM 0 H TYR A 12 -1.647 -2.836 3.204 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.817 -1.451 5.691 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.723 0.553 4.895 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.847 -0.104 3.526 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.189 0.618 4.891 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.039 -0.891 1.538 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.214 0.787 3.517 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.064 -0.719 0.161 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.186 0.006 1.558 1.00 0.00 H new ATOM 178 N PHE A 13 -2.860 -2.048 6.881 1.00 0.00 N ATOM 179 CA PHE A 13 -4.045 -2.421 7.652 1.00 0.00 C ATOM 180 C PHE A 13 -4.887 -1.204 7.980 1.00 0.00 C ATOM 181 O PHE A 13 -4.717 -0.579 9.027 1.00 0.00 O ATOM 182 CB PHE A 13 -3.647 -3.132 8.946 1.00 0.00 C ATOM 183 CG PHE A 13 -4.814 -3.729 9.685 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.554 -2.965 10.576 1.00 0.00 C ATOM 185 CD2 PHE A 13 -5.169 -5.055 9.493 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.622 -3.514 11.260 1.00 0.00 C ATOM 187 CE2 PHE A 13 -6.236 -5.608 10.177 1.00 0.00 C ATOM 188 CZ PHE A 13 -6.962 -4.837 11.061 1.00 0.00 C ATOM 0 H PHE A 13 -2.039 -1.840 7.450 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.636 -3.101 7.038 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.932 -3.921 8.713 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.137 -2.423 9.599 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.292 -1.930 10.737 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.606 -5.663 8.801 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.190 -2.908 11.950 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.501 -6.643 10.019 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.795 -5.268 11.597 1.00 0.00 H new ATOM 198 N ASP A 14 -5.807 -0.883 7.087 1.00 0.00 N ATOM 199 CA ASP A 14 -6.693 0.256 7.293 1.00 0.00 C ATOM 200 C ASP A 14 -7.533 0.046 8.540 1.00 0.00 C ATOM 201 O ASP A 14 -8.411 -0.811 8.564 1.00 0.00 O ATOM 202 CB ASP A 14 -7.610 0.462 6.085 1.00 0.00 C ATOM 203 CG ASP A 14 -7.365 1.792 5.400 1.00 0.00 C ATOM 204 OD1 ASP A 14 -6.184 2.167 5.238 1.00 0.00 O ATOM 205 OD2 ASP A 14 -8.352 2.461 5.030 1.00 0.00 O ATOM 0 H ASP A 14 -5.962 -1.390 6.216 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.076 1.146 7.417 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.454 -0.347 5.371 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.650 0.407 6.407 1.00 0.00 H new ATOM 210 N SER A 15 -7.270 0.833 9.575 1.00 0.00 N ATOM 211 CA SER A 15 -8.025 0.710 10.815 1.00 0.00 C ATOM 212 C SER A 15 -9.517 0.942 10.568 1.00 0.00 C ATOM 213 O SER A 15 -10.342 0.689 11.446 1.00 0.00 O ATOM 214 CB SER A 15 -7.497 1.671 11.894 1.00 0.00 C ATOM 215 OG SER A 15 -8.275 1.582 13.076 1.00 0.00 O ATOM 0 H SER A 15 -6.549 1.555 9.582 1.00 0.00 H new ATOM 0 HA SER A 15 -7.891 -0.307 11.183 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.457 1.435 12.120 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.517 2.694 11.517 1.00 0.00 H new ATOM 0 HG SER A 15 -9.169 1.247 12.855 1.00 0.00 H new ATOM 221 N LEU A 16 -9.862 1.399 9.363 1.00 0.00 N ATOM 222 CA LEU A 16 -11.251 1.630 9.003 1.00 0.00 C ATOM 223 C LEU A 16 -11.809 0.408 8.280 1.00 0.00 C ATOM 224 O LEU A 16 -13.017 0.169 8.278 1.00 0.00 O ATOM 225 CB LEU A 16 -11.368 2.871 8.113 1.00 0.00 C ATOM 226 CG LEU A 16 -12.491 3.838 8.491 1.00 0.00 C ATOM 227 CD1 LEU A 16 -12.078 5.272 8.202 1.00 0.00 C ATOM 228 CD2 LEU A 16 -13.773 3.485 7.746 1.00 0.00 C ATOM 0 H LEU A 16 -9.194 1.615 8.623 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.829 1.798 9.912 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.421 3.410 8.141 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.520 2.547 7.083 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.681 3.746 9.560 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -12.889 5.947 8.477 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.189 5.518 8.782 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.860 5.381 7.140 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -14.561 4.183 8.027 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -13.599 3.548 6.672 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -14.077 2.471 8.005 1.00 0.00 H new ATOM 240 N LEU A 17 -10.911 -0.360 7.664 1.00 0.00 N ATOM 241 CA LEU A 17 -11.284 -1.558 6.927 1.00 0.00 C ATOM 242 C LEU A 17 -10.951 -2.824 7.716 1.00 0.00 C ATOM 243 O LEU A 17 -11.540 -3.880 7.484 1.00 0.00 O ATOM 244 CB LEU A 17 -10.547 -1.576 5.591 1.00 0.00 C ATOM 245 CG LEU A 17 -10.755 -0.333 4.726 1.00 0.00 C ATOM 246 CD1 LEU A 17 -9.777 -0.321 3.562 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.188 -0.268 4.222 1.00 0.00 C ATOM 0 H LEU A 17 -9.909 -0.167 7.664 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.361 -1.539 6.761 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.480 -1.694 5.782 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.868 -2.452 5.027 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.567 0.548 5.340 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.941 0.572 2.958 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.756 -0.318 3.944 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.932 -1.208 2.948 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.318 0.623 3.608 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.404 -1.154 3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -12.871 -0.226 5.071 1.00 0.00 H new ATOM 259 N HIS A 18 -10.001 -2.716 8.645 1.00 0.00 N ATOM 260 CA HIS A 18 -9.594 -3.857 9.457 1.00 0.00 C ATOM 261 C HIS A 18 -9.026 -4.969 8.583 1.00 0.00 C ATOM 262 O HIS A 18 -9.313 -6.149 8.789 1.00 0.00 O ATOM 263 CB HIS A 18 -10.777 -4.387 10.254 1.00 0.00 C ATOM 264 CG HIS A 18 -10.984 -3.684 11.559 1.00 0.00 C ATOM 265 ND1 HIS A 18 -12.125 -2.968 11.857 1.00 0.00 N ATOM 266 CD2 HIS A 18 -10.186 -3.588 12.650 1.00 0.00 C ATOM 267 CE1 HIS A 18 -12.019 -2.461 13.073 1.00 0.00 C ATOM 268 NE2 HIS A 18 -10.853 -2.823 13.575 1.00 0.00 N ATOM 0 H HIS A 18 -9.501 -1.851 8.852 1.00 0.00 H new ATOM 0 HA HIS A 18 -8.818 -3.522 10.145 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.681 -4.292 9.653 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.630 -5.450 10.443 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.208 -4.030 12.770 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -12.760 -1.854 13.571 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.504 -2.575 14.501 1.00 0.00 H new ATOM 277 N ALA A 19 -8.220 -4.580 7.611 1.00 0.00 N ATOM 278 CA ALA A 19 -7.610 -5.526 6.696 1.00 0.00 C ATOM 279 C ALA A 19 -6.351 -4.957 6.083 1.00 0.00 C ATOM 280 O ALA A 19 -6.401 -3.969 5.349 1.00 0.00 O ATOM 281 CB ALA A 19 -8.575 -5.892 5.583 1.00 0.00 C ATOM 0 H ALA A 19 -7.972 -3.606 7.435 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.357 -6.417 7.271 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.099 -6.602 4.907 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.470 -6.343 6.011 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.850 -4.994 5.030 1.00 0.00 H new ATOM 287 N CYS A 20 -5.226 -5.587 6.360 1.00 0.00 N ATOM 288 CA CYS A 20 -3.983 -5.128 5.782 1.00 0.00 C ATOM 289 C CYS A 20 -3.991 -5.436 4.289 1.00 0.00 C ATOM 290 O CYS A 20 -3.915 -6.590 3.869 1.00 0.00 O ATOM 291 CB CYS A 20 -2.764 -5.734 6.482 1.00 0.00 C ATOM 292 SG CYS A 20 -2.674 -7.546 6.425 1.00 0.00 S ATOM 0 H CYS A 20 -5.148 -6.401 6.969 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.902 -4.051 5.926 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.862 -5.325 6.028 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.767 -5.417 7.525 1.00 0.00 H new ATOM 297 N ILE A 21 -4.146 -4.378 3.505 1.00 0.00 N ATOM 298 CA ILE A 21 -4.238 -4.471 2.055 1.00 0.00 C ATOM 299 C ILE A 21 -2.957 -4.012 1.376 1.00 0.00 C ATOM 300 O ILE A 21 -2.319 -3.066 1.824 1.00 0.00 O ATOM 301 CB ILE A 21 -5.392 -3.575 1.571 1.00 0.00 C ATOM 302 CG1 ILE A 21 -6.705 -4.004 2.228 1.00 0.00 C ATOM 303 CG2 ILE A 21 -5.524 -3.585 0.052 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.632 -2.850 2.541 1.00 0.00 C ATOM 0 H ILE A 21 -4.212 -3.424 3.860 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.410 -5.516 1.796 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.162 -2.552 1.868 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.219 -4.704 1.569 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.482 -4.540 3.150 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.350 -2.940 -0.246 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.600 -3.221 -0.396 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.717 -4.602 -0.290 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.542 -3.230 3.005 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.137 -2.161 3.225 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.886 -2.327 1.619 1.00 0.00 H new ATOM 316 N PRO A 22 -2.564 -4.665 0.272 1.00 0.00 N ATOM 317 CA PRO A 22 -1.357 -4.282 -0.455 1.00 0.00 C ATOM 318 C PRO A 22 -1.459 -2.878 -1.049 1.00 0.00 C ATOM 319 O PRO A 22 -2.443 -2.539 -1.705 1.00 0.00 O ATOM 320 CB PRO A 22 -1.244 -5.334 -1.563 1.00 0.00 C ATOM 321 CG PRO A 22 -2.628 -5.861 -1.728 1.00 0.00 C ATOM 322 CD PRO A 22 -3.245 -5.814 -0.353 1.00 0.00 C ATOM 0 HA PRO A 22 -0.485 -4.250 0.198 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.875 -4.895 -2.490 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.549 -6.127 -1.287 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.197 -5.256 -2.434 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.616 -6.879 -2.118 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.324 -5.668 -0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.071 -6.737 0.200 1.00 0.00 H new ATOM 330 N CYS A 23 -0.433 -2.067 -0.806 1.00 0.00 N ATOM 331 CA CYS A 23 -0.398 -0.690 -1.304 1.00 0.00 C ATOM 332 C CYS A 23 -0.583 -0.632 -2.818 1.00 0.00 C ATOM 333 O CYS A 23 -1.189 0.302 -3.340 1.00 0.00 O ATOM 334 CB CYS A 23 0.921 -0.004 -0.929 1.00 0.00 C ATOM 335 SG CYS A 23 1.513 -0.372 0.756 1.00 0.00 S ATOM 0 H CYS A 23 0.389 -2.338 -0.266 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.227 -0.163 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.688 -0.304 -1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.796 1.074 -1.029 1.00 0.00 H new ATOM 340 N GLN A 24 -0.047 -1.626 -3.519 1.00 0.00 N ATOM 341 CA GLN A 24 -0.146 -1.679 -4.976 1.00 0.00 C ATOM 342 C GLN A 24 -1.570 -1.407 -5.449 1.00 0.00 C ATOM 343 O GLN A 24 -1.795 -0.625 -6.372 1.00 0.00 O ATOM 344 CB GLN A 24 0.329 -3.042 -5.488 1.00 0.00 C ATOM 345 CG GLN A 24 0.045 -3.273 -6.963 1.00 0.00 C ATOM 346 CD GLN A 24 0.467 -4.653 -7.428 1.00 0.00 C ATOM 347 OE1 GLN A 24 1.655 -4.971 -7.471 1.00 0.00 O ATOM 348 NE2 GLN A 24 -0.509 -5.481 -7.780 1.00 0.00 N ATOM 0 H GLN A 24 0.461 -2.407 -3.103 1.00 0.00 H new ATOM 0 HA GLN A 24 0.497 -0.898 -5.383 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.401 -3.132 -5.315 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.154 -3.827 -4.907 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.021 -3.141 -7.149 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.567 -2.519 -7.552 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.481 -5.175 -7.729 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.287 -6.423 -8.102 1.00 0.00 H new ATOM 357 N LEU A 25 -2.517 -2.068 -4.810 1.00 0.00 N ATOM 358 CA LEU A 25 -3.925 -1.924 -5.150 1.00 0.00 C ATOM 359 C LEU A 25 -4.469 -0.541 -4.778 1.00 0.00 C ATOM 360 O LEU A 25 -5.625 -0.231 -5.062 1.00 0.00 O ATOM 361 CB LEU A 25 -4.748 -3.012 -4.454 1.00 0.00 C ATOM 362 CG LEU A 25 -5.670 -3.814 -5.374 1.00 0.00 C ATOM 363 CD1 LEU A 25 -4.935 -5.015 -5.951 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.915 -4.259 -4.623 1.00 0.00 C ATOM 0 H LEU A 25 -2.336 -2.717 -4.044 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.012 -2.032 -6.231 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.065 -3.702 -3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.352 -2.547 -3.675 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.978 -3.172 -6.199 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.606 -5.574 -6.603 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.073 -4.673 -6.525 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.598 -5.660 -5.139 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.560 -4.828 -5.293 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.626 -4.885 -3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.453 -3.384 -4.259 1.00 0.00 H new ATOM 376 N ARG A 26 -3.641 0.288 -4.143 1.00 0.00 N ATOM 377 CA ARG A 26 -4.075 1.631 -3.744 1.00 0.00 C ATOM 378 C ARG A 26 -3.158 2.724 -4.281 1.00 0.00 C ATOM 379 O ARG A 26 -3.392 3.912 -4.056 1.00 0.00 O ATOM 380 CB ARG A 26 -4.168 1.748 -2.223 1.00 0.00 C ATOM 381 CG ARG A 26 -4.983 2.943 -1.760 1.00 0.00 C ATOM 382 CD ARG A 26 -6.268 2.514 -1.071 1.00 0.00 C ATOM 383 NE ARG A 26 -7.346 2.285 -2.029 1.00 0.00 N ATOM 384 CZ ARG A 26 -8.475 1.643 -1.734 1.00 0.00 C ATOM 385 NH1 ARG A 26 -8.679 1.171 -0.510 1.00 0.00 N ATOM 386 NH2 ARG A 26 -9.404 1.475 -2.665 1.00 0.00 N ATOM 0 H ARG A 26 -2.678 0.060 -3.895 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.063 1.775 -4.182 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.612 0.837 -1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.162 1.821 -1.809 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.387 3.547 -1.075 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.222 3.574 -2.616 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.088 1.602 -0.501 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.572 3.281 -0.358 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.228 2.637 -2.979 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.969 1.299 0.211 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.546 0.680 -0.291 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.254 1.837 -3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.269 0.983 -2.440 1.00 0.00 H new ATOM 400 N CYS A 27 -2.125 2.318 -4.988 1.00 0.00 N ATOM 401 CA CYS A 27 -1.169 3.257 -5.565 1.00 0.00 C ATOM 402 C CYS A 27 -1.591 3.668 -6.976 1.00 0.00 C ATOM 403 O CYS A 27 -1.187 4.721 -7.472 1.00 0.00 O ATOM 404 CB CYS A 27 0.236 2.648 -5.610 1.00 0.00 C ATOM 405 SG CYS A 27 1.494 3.752 -6.332 1.00 0.00 S ATOM 0 H CYS A 27 -1.919 1.338 -5.182 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.153 4.141 -4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.539 2.381 -4.597 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.203 1.724 -6.187 1.00 0.00 H new ATOM 410 N SER A 28 -2.375 2.813 -7.629 1.00 0.00 N ATOM 411 CA SER A 28 -2.822 3.056 -8.985 1.00 0.00 C ATOM 412 C SER A 28 -3.639 4.334 -9.133 1.00 0.00 C ATOM 413 O SER A 28 -3.891 4.791 -10.248 1.00 0.00 O ATOM 414 CB SER A 28 -3.617 1.859 -9.508 1.00 0.00 C ATOM 415 OG SER A 28 -4.718 1.568 -8.665 1.00 0.00 O ATOM 0 H SER A 28 -2.713 1.938 -7.229 1.00 0.00 H new ATOM 0 HA SER A 28 -1.921 3.191 -9.584 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.973 2.068 -10.517 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.966 0.987 -9.574 1.00 0.00 H new ATOM 0 HG SER A 28 -5.210 0.800 -9.023 1.00 0.00 H new ATOM 421 N SER A 29 -4.048 4.904 -8.018 1.00 0.00 N ATOM 422 CA SER A 29 -4.835 6.123 -8.033 1.00 0.00 C ATOM 423 C SER A 29 -5.262 6.531 -6.629 1.00 0.00 C ATOM 424 O SER A 29 -5.057 5.804 -5.658 1.00 0.00 O ATOM 425 CB SER A 29 -6.065 5.940 -8.920 1.00 0.00 C ATOM 426 OG SER A 29 -7.260 6.299 -8.245 1.00 0.00 O ATOM 0 H SER A 29 -3.848 4.542 -7.086 1.00 0.00 H new ATOM 0 HA SER A 29 -4.210 6.919 -8.437 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.959 6.548 -9.819 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.128 4.901 -9.243 1.00 0.00 H new ATOM 0 HG SER A 29 -8.025 6.171 -8.844 1.00 0.00 H new ATOM 432 N ASN A 30 -5.858 7.712 -6.558 1.00 0.00 N ATOM 433 CA ASN A 30 -6.347 8.290 -5.302 1.00 0.00 C ATOM 434 C ASN A 30 -5.198 8.761 -4.408 1.00 0.00 C ATOM 435 O ASN A 30 -5.427 9.407 -3.385 1.00 0.00 O ATOM 436 CB ASN A 30 -7.223 7.284 -4.547 1.00 0.00 C ATOM 437 CG ASN A 30 -8.703 7.521 -4.775 1.00 0.00 C ATOM 438 OD1 ASN A 30 -9.475 7.662 -3.827 1.00 0.00 O ATOM 439 ND2 ASN A 30 -9.107 7.563 -6.039 1.00 0.00 N ATOM 0 H ASN A 30 -6.020 8.305 -7.372 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.949 9.161 -5.561 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.967 6.273 -4.864 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.008 7.348 -3.480 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.092 7.717 -6.255 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.432 7.441 -6.794 1.00 0.00 H new ATOM 446 N THR A 31 -3.968 8.430 -4.802 1.00 0.00 N ATOM 447 CA THR A 31 -2.762 8.802 -4.058 1.00 0.00 C ATOM 448 C THR A 31 -3.001 8.935 -2.551 1.00 0.00 C ATOM 449 O THR A 31 -2.683 9.966 -1.957 1.00 0.00 O ATOM 450 CB THR A 31 -2.191 10.113 -4.607 1.00 0.00 C ATOM 451 OG1 THR A 31 -1.037 10.509 -3.882 1.00 0.00 O ATOM 452 CG2 THR A 31 -3.177 11.260 -4.557 1.00 0.00 C ATOM 0 H THR A 31 -3.778 7.894 -5.649 1.00 0.00 H new ATOM 0 HA THR A 31 -2.048 7.991 -4.197 1.00 0.00 H new ATOM 0 HB THR A 31 -1.947 9.904 -5.649 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.268 10.625 -2.937 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.710 12.159 -4.960 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.056 11.010 -5.151 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.476 11.438 -3.524 1.00 0.00 H new ATOM 460 N PRO A 32 -3.573 7.900 -1.905 1.00 0.00 N ATOM 461 CA PRO A 32 -3.855 7.905 -0.483 1.00 0.00 C ATOM 462 C PRO A 32 -2.929 6.992 0.339 1.00 0.00 C ATOM 463 O PRO A 32 -3.332 6.509 1.397 1.00 0.00 O ATOM 464 CB PRO A 32 -5.263 7.323 -0.490 1.00 0.00 C ATOM 465 CG PRO A 32 -5.238 6.297 -1.592 1.00 0.00 C ATOM 466 CD PRO A 32 -4.027 6.633 -2.482 1.00 0.00 C ATOM 0 HA PRO A 32 -3.727 8.888 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.510 6.869 0.470 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -6.010 8.093 -0.681 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.150 5.291 -1.182 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.162 6.326 -2.169 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -3.257 5.863 -2.433 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.307 6.738 -3.530 1.00 0.00 H new ATOM 474 N PRO A 33 -1.684 6.720 -0.117 1.00 0.00 N ATOM 475 CA PRO A 33 -0.764 5.848 0.612 1.00 0.00 C ATOM 476 C PRO A 33 0.027 6.576 1.682 1.00 0.00 C ATOM 477 O PRO A 33 1.182 6.940 1.474 1.00 0.00 O ATOM 478 CB PRO A 33 0.165 5.361 -0.491 1.00 0.00 C ATOM 479 CG PRO A 33 0.279 6.534 -1.398 1.00 0.00 C ATOM 480 CD PRO A 33 -1.068 7.212 -1.369 1.00 0.00 C ATOM 0 HA PRO A 33 -1.288 5.059 1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.136 5.065 -0.095 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.246 4.494 -1.007 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.064 7.212 -1.063 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.537 6.222 -2.410 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.969 8.298 -1.367 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.667 6.948 -2.240 1.00 0.00 H new ATOM 488 N LEU A 34 -0.590 6.780 2.835 1.00 0.00 N ATOM 489 CA LEU A 34 0.101 7.454 3.925 1.00 0.00 C ATOM 490 C LEU A 34 1.204 6.557 4.483 1.00 0.00 C ATOM 491 O LEU A 34 2.352 6.986 4.596 1.00 0.00 O ATOM 492 CB LEU A 34 -0.872 7.913 5.026 1.00 0.00 C ATOM 493 CG LEU A 34 -2.161 8.567 4.524 1.00 0.00 C ATOM 494 CD1 LEU A 34 -2.986 9.086 5.692 1.00 0.00 C ATOM 495 CD2 LEU A 34 -1.846 9.694 3.547 1.00 0.00 C ATOM 0 H LEU A 34 -1.548 6.496 3.040 1.00 0.00 H new ATOM 0 HA LEU A 34 0.563 8.357 3.526 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.135 7.051 5.639 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.354 8.619 5.675 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.746 7.813 3.998 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.899 9.548 5.316 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.244 8.258 6.352 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.407 9.825 6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.776 10.146 3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.239 10.449 4.046 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.298 9.294 2.694 1.00 0.00 H new ATOM 507 N THR A 35 0.880 5.300 4.790 1.00 0.00 N ATOM 508 CA THR A 35 1.877 4.371 5.275 1.00 0.00 C ATOM 509 C THR A 35 2.496 3.623 4.095 1.00 0.00 C ATOM 510 O THR A 35 3.284 2.694 4.280 1.00 0.00 O ATOM 511 CB THR A 35 1.254 3.379 6.258 1.00 0.00 C ATOM 512 OG1 THR A 35 2.231 2.479 6.748 1.00 0.00 O ATOM 513 CG2 THR A 35 0.136 2.557 5.652 1.00 0.00 C ATOM 0 H THR A 35 -0.060 4.913 4.709 1.00 0.00 H new ATOM 0 HA THR A 35 2.654 4.929 5.797 1.00 0.00 H new ATOM 0 HB THR A 35 0.840 3.989 7.061 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.980 2.434 6.118 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.262 1.874 6.403 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.658 3.220 5.308 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.521 1.984 4.808 1.00 0.00 H new ATOM 521 N CYS A 36 2.125 4.028 2.873 1.00 0.00 N ATOM 522 CA CYS A 36 2.635 3.385 1.672 1.00 0.00 C ATOM 523 C CYS A 36 3.299 4.380 0.722 1.00 0.00 C ATOM 524 O CYS A 36 3.855 3.980 -0.298 1.00 0.00 O ATOM 525 CB CYS A 36 1.506 2.653 0.951 1.00 0.00 C ATOM 526 SG CYS A 36 0.861 1.207 1.852 1.00 0.00 S ATOM 0 H CYS A 36 1.476 4.795 2.699 1.00 0.00 H new ATOM 0 HA CYS A 36 3.397 2.671 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.688 3.352 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.864 2.329 -0.026 1.00 0.00 H new ATOM 531 N GLN A 37 3.237 5.674 1.048 1.00 0.00 N ATOM 532 CA GLN A 37 3.835 6.708 0.201 1.00 0.00 C ATOM 533 C GLN A 37 5.186 6.261 -0.335 1.00 0.00 C ATOM 534 O GLN A 37 5.449 6.321 -1.535 1.00 0.00 O ATOM 535 CB GLN A 37 4.004 8.013 0.996 1.00 0.00 C ATOM 536 CG GLN A 37 4.572 7.806 2.391 1.00 0.00 C ATOM 537 CD GLN A 37 4.016 8.792 3.399 1.00 0.00 C ATOM 538 OE1 GLN A 37 3.055 9.509 3.118 1.00 0.00 O ATOM 539 NE2 GLN A 37 4.619 8.834 4.581 1.00 0.00 N ATOM 0 H GLN A 37 2.781 6.029 1.888 1.00 0.00 H new ATOM 0 HA GLN A 37 3.166 6.880 -0.642 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.660 8.684 0.442 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.036 8.508 1.076 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.352 6.791 2.722 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.657 7.902 2.355 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.412 8.222 4.771 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.289 9.479 5.299 1.00 0.00 H new ATOM 548 N ARG A 38 6.029 5.810 0.572 1.00 0.00 N ATOM 549 CA ARG A 38 7.360 5.339 0.220 1.00 0.00 C ATOM 550 C ARG A 38 7.282 4.196 -0.793 1.00 0.00 C ATOM 551 O ARG A 38 8.086 4.122 -1.719 1.00 0.00 O ATOM 552 CB ARG A 38 8.109 4.880 1.474 1.00 0.00 C ATOM 553 CG ARG A 38 9.478 5.524 1.636 1.00 0.00 C ATOM 554 CD ARG A 38 10.598 4.530 1.370 1.00 0.00 C ATOM 555 NE ARG A 38 10.885 3.712 2.547 1.00 0.00 N ATOM 556 CZ ARG A 38 11.984 3.831 3.293 1.00 0.00 C ATOM 557 NH1 ARG A 38 12.909 4.737 2.999 1.00 0.00 N ATOM 558 NH2 ARG A 38 12.157 3.038 4.342 1.00 0.00 N ATOM 0 H ARG A 38 5.816 5.758 1.568 1.00 0.00 H new ATOM 0 HA ARG A 38 7.905 6.166 -0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 38 7.504 5.107 2.352 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.228 3.797 1.440 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.568 6.367 0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.576 5.923 2.646 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.321 3.884 0.537 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.498 5.067 1.072 1.00 0.00 H new ATOM 0 HE ARG A 38 10.201 3.005 2.815 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.783 5.352 2.195 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.745 4.818 3.577 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.451 2.340 4.576 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.996 3.126 4.915 1.00 0.00 H new ATOM 572 N TYR A 39 6.312 3.305 -0.609 1.00 0.00 N ATOM 573 CA TYR A 39 6.146 2.168 -1.501 1.00 0.00 C ATOM 574 C TYR A 39 5.470 2.563 -2.807 1.00 0.00 C ATOM 575 O TYR A 39 5.924 2.180 -3.885 1.00 0.00 O ATOM 576 CB TYR A 39 5.359 1.047 -0.817 1.00 0.00 C ATOM 577 CG TYR A 39 5.559 -0.297 -1.476 1.00 0.00 C ATOM 578 CD1 TYR A 39 6.593 -1.137 -1.083 1.00 0.00 C ATOM 579 CD2 TYR A 39 4.727 -0.718 -2.506 1.00 0.00 C ATOM 580 CE1 TYR A 39 6.792 -2.359 -1.697 1.00 0.00 C ATOM 581 CE2 TYR A 39 4.918 -1.940 -3.123 1.00 0.00 C ATOM 582 CZ TYR A 39 5.952 -2.755 -2.715 1.00 0.00 C ATOM 583 OH TYR A 39 6.147 -3.971 -3.330 1.00 0.00 O ATOM 0 H TYR A 39 5.631 3.350 0.149 1.00 0.00 H new ATOM 0 HA TYR A 39 7.145 1.803 -1.740 1.00 0.00 H new ATOM 0 HB2 TYR A 39 5.662 0.982 0.228 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.298 1.297 -0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 39 7.252 -0.830 -0.285 1.00 0.00 H new ATOM 0 HD2 TYR A 39 3.918 -0.080 -2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 39 7.601 -3.000 -1.381 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.261 -2.254 -3.920 1.00 0.00 H new ATOM 0 HH TYR A 39 5.468 -4.098 -4.025 1.00 0.00 H new ATOM 593 N CYS A 40 4.391 3.329 -2.716 1.00 0.00 N ATOM 594 CA CYS A 40 3.683 3.759 -3.918 1.00 0.00 C ATOM 595 C CYS A 40 4.611 4.572 -4.811 1.00 0.00 C ATOM 596 O CYS A 40 4.586 4.435 -6.034 1.00 0.00 O ATOM 597 CB CYS A 40 2.424 4.569 -3.572 1.00 0.00 C ATOM 598 SG CYS A 40 1.590 5.297 -5.019 1.00 0.00 S ATOM 0 H CYS A 40 3.991 3.662 -1.839 1.00 0.00 H new ATOM 0 HA CYS A 40 3.363 2.867 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.721 3.922 -3.048 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.697 5.368 -2.883 1.00 0.00 H new ATOM 603 N ASN A 41 5.442 5.404 -4.195 1.00 0.00 N ATOM 604 CA ASN A 41 6.384 6.212 -4.946 1.00 0.00 C ATOM 605 C ASN A 41 7.559 5.361 -5.415 1.00 0.00 C ATOM 606 O ASN A 41 8.330 5.767 -6.286 1.00 0.00 O ATOM 607 CB ASN A 41 6.854 7.417 -4.112 1.00 0.00 C ATOM 608 CG ASN A 41 8.297 7.310 -3.647 1.00 0.00 C ATOM 609 OD1 ASN A 41 9.112 8.196 -3.909 1.00 0.00 O ATOM 610 ND2 ASN A 41 8.619 6.224 -2.955 1.00 0.00 N ATOM 0 H ASN A 41 5.480 5.534 -3.184 1.00 0.00 H new ATOM 0 HA ASN A 41 5.882 6.603 -5.831 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.738 8.325 -4.704 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.207 7.520 -3.241 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.573 6.099 -2.618 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.912 5.515 -2.761 1.00 0.00 H new ATOM 617 N ALA A 42 7.673 4.172 -4.841 1.00 0.00 N ATOM 618 CA ALA A 42 8.733 3.242 -5.204 1.00 0.00 C ATOM 619 C ALA A 42 8.156 2.006 -5.879 1.00 0.00 C ATOM 620 O ALA A 42 8.767 0.937 -5.883 1.00 0.00 O ATOM 621 CB ALA A 42 9.552 2.856 -3.981 1.00 0.00 C ATOM 0 H ALA A 42 7.041 3.827 -4.118 1.00 0.00 H new ATOM 0 HA ALA A 42 9.395 3.739 -5.913 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.338 2.161 -4.274 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.001 3.749 -3.547 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.904 2.381 -3.244 1.00 0.00 H new ATOM 627 N SER A 43 6.974 2.174 -6.452 1.00 0.00 N ATOM 628 CA SER A 43 6.287 1.098 -7.148 1.00 0.00 C ATOM 629 C SER A 43 5.863 1.544 -8.546 1.00 0.00 C ATOM 630 O SER A 43 5.740 0.724 -9.457 1.00 0.00 O ATOM 631 CB SER A 43 5.066 0.637 -6.351 1.00 0.00 C ATOM 632 OG SER A 43 4.613 -0.628 -6.800 1.00 0.00 O ATOM 0 H SER A 43 6.465 3.058 -6.448 1.00 0.00 H new ATOM 0 HA SER A 43 6.978 0.261 -7.245 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.319 0.582 -5.292 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.265 1.370 -6.450 1.00 0.00 H new ATOM 0 HG SER A 43 3.833 -0.902 -6.274 1.00 0.00 H new ATOM 638 N VAL A 44 5.646 2.847 -8.711 1.00 0.00 N ATOM 639 CA VAL A 44 5.242 3.401 -9.994 1.00 0.00 C ATOM 640 C VAL A 44 5.546 4.898 -10.054 1.00 0.00 C ATOM 641 O VAL A 44 4.635 5.724 -10.099 1.00 0.00 O ATOM 642 CB VAL A 44 3.737 3.168 -10.262 1.00 0.00 C ATOM 643 CG1 VAL A 44 2.888 3.864 -9.208 1.00 0.00 C ATOM 644 CG2 VAL A 44 3.363 3.643 -11.657 1.00 0.00 C ATOM 0 H VAL A 44 5.745 3.538 -7.967 1.00 0.00 H new ATOM 0 HA VAL A 44 5.814 2.885 -10.765 1.00 0.00 H new ATOM 0 HB VAL A 44 3.540 2.098 -10.202 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.833 3.687 -9.416 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.135 3.469 -8.223 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.087 4.935 -9.230 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.300 3.471 -11.827 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.577 4.708 -11.748 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.943 3.091 -12.397 1.00 0.00 H new