USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 4 GLN :FLIP amide:sc= -1.79 F(o=-3.2!,f=-1.8) USER MOD Single : A 5 HIS : no HE2:sc= -11.5! C(o=-12!,f=-12!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -140:sc= -0.19 USER MOD Single : A 41 GLN : amide:sc= -0.537 X(o=-0.54,f=-0.12) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -6.18! C(o=-13!,f=-6.2!) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0132 USER MOD Single : A 48 SER OG : rot 66:sc= -1.01 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN :FLIP amide:sc= -10.9! C(o=-13!,f=-11!) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 TYR OH : rot 165:sc= -1.34! USER MOD Single : A 57 ASN : amide:sc= -0.18 X(o=-0.18,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 10.982 4.237 -2.080 1.00 0.00 N ATOM 24 CA VAL A 2 11.182 5.179 -0.942 1.00 0.00 C ATOM 25 C VAL A 2 10.143 6.299 -0.995 1.00 0.00 C ATOM 26 O VAL A 2 9.155 6.216 -1.694 1.00 0.00 O ATOM 27 CB VAL A 2 12.585 5.783 -1.033 1.00 0.00 C ATOM 28 CG1 VAL A 2 13.615 4.731 -0.627 1.00 0.00 C ATOM 29 CG2 VAL A 2 12.853 6.234 -2.469 1.00 0.00 C ATOM 0 HA VAL A 2 11.069 4.637 -0.003 1.00 0.00 H new ATOM 0 HB VAL A 2 12.658 6.641 -0.365 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.616 5.158 -0.691 1.00 0.00 H new ATOM 0 HG12 VAL A 2 13.422 4.409 0.396 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.543 3.874 -1.297 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.852 6.664 -2.535 1.00 0.00 H new ATOM 0 HG22 VAL A 2 12.782 5.377 -3.139 1.00 0.00 H new ATOM 0 HG23 VAL A 2 12.116 6.983 -2.759 1.00 0.00 H new ATOM 39 N ASN A 3 10.361 7.343 -0.249 1.00 0.00 N ATOM 40 CA ASN A 3 9.394 8.475 -0.235 1.00 0.00 C ATOM 41 C ASN A 3 8.910 8.766 -1.648 1.00 0.00 C ATOM 42 O ASN A 3 9.550 9.463 -2.411 1.00 0.00 O ATOM 43 CB ASN A 3 10.073 9.722 0.338 1.00 0.00 C ATOM 44 CG ASN A 3 9.806 9.805 1.842 1.00 0.00 C ATOM 45 OD1 ASN A 3 9.996 8.843 2.560 1.00 0.00 O ATOM 46 ND2 ASN A 3 9.371 10.924 2.353 1.00 0.00 N ATOM 0 H ASN A 3 11.173 7.463 0.356 1.00 0.00 H new ATOM 0 HA ASN A 3 8.540 8.205 0.386 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.146 9.683 0.150 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.695 10.615 -0.159 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.191 10.991 3.355 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.211 11.732 1.751 1.00 0.00 H new ATOM 53 N GLN A 4 7.774 8.236 -2.001 1.00 0.00 N ATOM 54 CA GLN A 4 7.237 8.479 -3.359 1.00 0.00 C ATOM 55 C GLN A 4 5.721 8.682 -3.283 1.00 0.00 C ATOM 56 O GLN A 4 5.083 8.372 -2.283 1.00 0.00 O ATOM 57 CB GLN A 4 7.571 7.272 -4.244 1.00 0.00 C ATOM 58 CG GLN A 4 6.634 7.204 -5.456 1.00 0.00 C ATOM 59 CD GLN A 4 6.861 5.881 -6.185 1.00 0.00 C ATOM 60 OE1 GLN A 4 6.786 4.767 -5.510 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 7.105 5.860 -7.374 1.00 0.00 N flip ATOM 0 H GLN A 4 7.196 7.645 -1.404 1.00 0.00 H new ATOM 0 HA GLN A 4 7.686 9.376 -3.786 1.00 0.00 H new ATOM 0 HB2 GLN A 4 8.605 7.340 -4.582 1.00 0.00 H new ATOM 0 HB3 GLN A 4 7.485 6.355 -3.662 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.596 7.283 -5.134 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.825 8.041 -6.127 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.163 6.733 -7.898 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.252 4.969 -7.849 1.00 0.00 H new ATOM 70 N HIS A 5 5.148 9.203 -4.339 1.00 0.00 N ATOM 71 CA HIS A 5 3.680 9.442 -4.378 1.00 0.00 C ATOM 72 C HIS A 5 2.995 8.184 -4.920 1.00 0.00 C ATOM 73 O HIS A 5 3.044 7.905 -6.101 1.00 0.00 O ATOM 74 CB HIS A 5 3.391 10.611 -5.319 1.00 0.00 C ATOM 75 CG HIS A 5 3.709 11.905 -4.627 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.723 12.801 -4.279 1.00 0.00 N ATOM 77 CD2 HIS A 5 4.907 12.440 -4.243 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.340 13.844 -3.702 1.00 0.00 C ATOM 79 NE2 HIS A 5 4.675 13.667 -3.659 1.00 0.00 N ATOM 0 H HIS A 5 5.646 9.476 -5.186 1.00 0.00 H new ATOM 0 HA HIS A 5 3.309 9.672 -3.379 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.987 10.516 -6.227 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.344 10.597 -5.622 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.720 12.693 -4.430 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.874 11.978 -4.375 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.830 14.716 -3.320 1.00 0.00 H new ATOM 87 N LEU A 6 2.374 7.412 -4.073 1.00 0.00 N ATOM 88 CA LEU A 6 1.713 6.165 -4.551 1.00 0.00 C ATOM 89 C LEU A 6 0.191 6.255 -4.410 1.00 0.00 C ATOM 90 O LEU A 6 -0.338 6.500 -3.345 1.00 0.00 O ATOM 91 CB LEU A 6 2.243 4.993 -3.734 1.00 0.00 C ATOM 92 CG LEU A 6 2.891 3.985 -4.673 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.891 4.702 -5.579 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.617 2.931 -3.852 1.00 0.00 C ATOM 0 H LEU A 6 2.295 7.590 -3.072 1.00 0.00 H new ATOM 0 HA LEU A 6 1.939 6.024 -5.608 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.968 5.344 -3.000 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.431 4.523 -3.180 1.00 0.00 H new ATOM 0 HG LEU A 6 2.125 3.509 -5.285 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.355 3.980 -6.251 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.372 5.462 -6.164 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.660 5.176 -4.969 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.083 2.207 -4.520 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.384 3.409 -3.243 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.905 2.421 -3.203 1.00 0.00 H new ATOM 106 N CYS A 7 -0.517 6.033 -5.486 1.00 0.00 N ATOM 107 CA CYS A 7 -2.006 6.079 -5.434 1.00 0.00 C ATOM 108 C CYS A 7 -2.537 4.655 -5.519 1.00 0.00 C ATOM 109 O CYS A 7 -1.802 3.745 -5.827 1.00 0.00 O ATOM 110 CB CYS A 7 -2.550 6.881 -6.620 1.00 0.00 C ATOM 111 SG CYS A 7 -1.854 8.549 -6.613 1.00 0.00 S ATOM 0 H CYS A 7 -0.125 5.821 -6.403 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.322 6.554 -4.505 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.300 6.378 -7.554 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.637 6.932 -6.566 1.00 0.00 H new ATOM 116 N GLY A 8 -3.804 4.462 -5.252 1.00 0.00 N ATOM 117 CA GLY A 8 -4.398 3.090 -5.315 1.00 0.00 C ATOM 118 C GLY A 8 -3.711 2.268 -6.407 1.00 0.00 C ATOM 119 O GLY A 8 -3.406 1.107 -6.223 1.00 0.00 O ATOM 0 H GLY A 8 -4.457 5.201 -4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.287 2.593 -4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.467 3.157 -5.518 1.00 0.00 H new ATOM 123 N SER A 9 -3.457 2.861 -7.541 1.00 0.00 N ATOM 124 CA SER A 9 -2.785 2.108 -8.637 1.00 0.00 C ATOM 125 C SER A 9 -1.402 1.653 -8.173 1.00 0.00 C ATOM 126 O SER A 9 -1.170 0.479 -7.956 1.00 0.00 O ATOM 127 CB SER A 9 -2.643 3.007 -9.865 1.00 0.00 C ATOM 128 OG SER A 9 -3.862 2.998 -10.596 1.00 0.00 O ATOM 0 H SER A 9 -3.685 3.832 -7.756 1.00 0.00 H new ATOM 0 HA SER A 9 -3.385 1.235 -8.896 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.396 4.024 -9.559 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.825 2.656 -10.495 1.00 0.00 H new ATOM 0 HG SER A 9 -3.775 3.575 -11.383 1.00 0.00 H new ATOM 134 N ASP A 10 -0.479 2.560 -8.006 1.00 0.00 N ATOM 135 CA ASP A 10 0.865 2.142 -7.546 1.00 0.00 C ATOM 136 C ASP A 10 0.731 1.615 -6.123 1.00 0.00 C ATOM 137 O ASP A 10 1.611 0.956 -5.604 1.00 0.00 O ATOM 138 CB ASP A 10 1.828 3.331 -7.589 1.00 0.00 C ATOM 139 CG ASP A 10 2.302 3.550 -9.026 1.00 0.00 C ATOM 140 OD1 ASP A 10 3.176 2.818 -9.458 1.00 0.00 O ATOM 141 OD2 ASP A 10 1.781 4.444 -9.672 1.00 0.00 O ATOM 0 H ASP A 10 -0.599 3.560 -8.167 1.00 0.00 H new ATOM 0 HA ASP A 10 1.265 1.364 -8.196 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.332 4.228 -7.217 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.682 3.145 -6.937 1.00 0.00 H new ATOM 146 N LEU A 11 -0.389 1.868 -5.500 1.00 0.00 N ATOM 147 CA LEU A 11 -0.604 1.349 -4.132 1.00 0.00 C ATOM 148 C LEU A 11 -0.639 -0.163 -4.185 1.00 0.00 C ATOM 149 O LEU A 11 0.058 -0.836 -3.459 1.00 0.00 O ATOM 150 CB LEU A 11 -1.942 1.830 -3.573 1.00 0.00 C ATOM 151 CG LEU A 11 -1.723 2.517 -2.232 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.608 4.016 -2.426 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.915 2.226 -1.330 1.00 0.00 C ATOM 0 H LEU A 11 -1.161 2.413 -5.885 1.00 0.00 H new ATOM 0 HA LEU A 11 0.205 1.707 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.412 2.520 -4.273 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.621 0.986 -3.453 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.804 2.142 -1.782 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.452 4.497 -1.460 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.765 4.234 -3.081 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.525 4.396 -2.876 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.769 2.713 -0.366 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.825 2.606 -1.795 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.006 1.150 -1.183 1.00 0.00 H new ATOM 165 N VAL A 12 -1.459 -0.705 -5.045 1.00 0.00 N ATOM 166 CA VAL A 12 -1.541 -2.181 -5.131 1.00 0.00 C ATOM 167 C VAL A 12 -0.207 -2.707 -5.609 1.00 0.00 C ATOM 168 O VAL A 12 0.188 -3.786 -5.262 1.00 0.00 O ATOM 169 CB VAL A 12 -2.647 -2.602 -6.098 1.00 0.00 C ATOM 170 CG1 VAL A 12 -4.002 -2.485 -5.405 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.617 -1.707 -7.338 1.00 0.00 C ATOM 0 H VAL A 12 -2.067 -0.192 -5.683 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.777 -2.592 -4.150 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.488 -3.636 -6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.791 -2.785 -6.095 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.020 -3.133 -4.529 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.164 -1.453 -5.096 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.407 -2.010 -8.025 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.772 -0.670 -7.042 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.650 -1.802 -7.832 1.00 0.00 H new ATOM 181 N GLU A 13 0.507 -1.939 -6.379 1.00 0.00 N ATOM 182 CA GLU A 13 1.846 -2.401 -6.839 1.00 0.00 C ATOM 183 C GLU A 13 2.778 -2.352 -5.636 1.00 0.00 C ATOM 184 O GLU A 13 3.392 -3.334 -5.268 1.00 0.00 O ATOM 185 CB GLU A 13 2.371 -1.467 -7.921 1.00 0.00 C ATOM 186 CG GLU A 13 3.139 -2.282 -8.965 1.00 0.00 C ATOM 187 CD GLU A 13 3.002 -1.616 -10.336 1.00 0.00 C ATOM 188 OE1 GLU A 13 3.592 -0.565 -10.523 1.00 0.00 O ATOM 189 OE2 GLU A 13 2.312 -2.171 -11.175 1.00 0.00 O ATOM 0 H GLU A 13 0.225 -1.016 -6.709 1.00 0.00 H new ATOM 0 HA GLU A 13 1.785 -3.409 -7.249 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.543 -0.938 -8.393 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.023 -0.712 -7.481 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.190 -2.351 -8.686 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.752 -3.300 -9.003 1.00 0.00 H new ATOM 196 N ALA A 14 2.859 -1.216 -4.996 1.00 0.00 N ATOM 197 CA ALA A 14 3.718 -1.106 -3.790 1.00 0.00 C ATOM 198 C ALA A 14 3.291 -2.204 -2.835 1.00 0.00 C ATOM 199 O ALA A 14 4.085 -2.996 -2.370 1.00 0.00 O ATOM 200 CB ALA A 14 3.498 0.252 -3.125 1.00 0.00 C ATOM 0 H ALA A 14 2.367 -0.362 -5.259 1.00 0.00 H new ATOM 0 HA ALA A 14 4.771 -1.201 -4.055 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.130 0.330 -2.240 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.755 1.046 -3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.452 0.349 -2.834 1.00 0.00 H new ATOM 206 N LEU A 15 2.024 -2.261 -2.571 1.00 0.00 N ATOM 207 CA LEU A 15 1.487 -3.307 -1.679 1.00 0.00 C ATOM 208 C LEU A 15 1.762 -4.666 -2.306 1.00 0.00 C ATOM 209 O LEU A 15 2.215 -5.587 -1.663 1.00 0.00 O ATOM 210 CB LEU A 15 -0.009 -3.095 -1.541 1.00 0.00 C ATOM 211 CG LEU A 15 -0.281 -2.356 -0.236 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.568 -1.564 -0.358 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.426 -3.375 0.891 1.00 0.00 C ATOM 0 H LEU A 15 1.328 -1.615 -2.943 1.00 0.00 H new ATOM 0 HA LEU A 15 1.956 -3.260 -0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.389 -2.521 -2.386 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.528 -4.053 -1.548 1.00 0.00 H new ATOM 0 HG LEU A 15 0.544 -1.677 -0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.761 -1.036 0.576 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.476 -0.843 -1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.394 -2.243 -0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.621 -2.855 1.829 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.255 -4.047 0.670 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.494 -3.952 0.981 1.00 0.00 H new ATOM 225 N TYR A 16 1.516 -4.771 -3.575 1.00 0.00 N ATOM 226 CA TYR A 16 1.776 -6.045 -4.297 1.00 0.00 C ATOM 227 C TYR A 16 3.242 -6.404 -4.094 1.00 0.00 C ATOM 228 O TYR A 16 3.653 -7.541 -4.219 1.00 0.00 O ATOM 229 CB TYR A 16 1.483 -5.814 -5.780 1.00 0.00 C ATOM 230 CG TYR A 16 2.172 -6.834 -6.633 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.902 -8.193 -6.460 1.00 0.00 C ATOM 232 CD2 TYR A 16 3.076 -6.412 -7.610 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.543 -9.138 -7.269 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.720 -7.351 -8.420 1.00 0.00 C ATOM 235 CZ TYR A 16 3.455 -8.718 -8.251 1.00 0.00 C ATOM 236 OH TYR A 16 4.087 -9.649 -9.049 1.00 0.00 O ATOM 0 H TYR A 16 1.141 -4.020 -4.154 1.00 0.00 H new ATOM 0 HA TYR A 16 1.149 -6.857 -3.928 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.408 -5.858 -5.952 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.811 -4.815 -6.067 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.201 -8.514 -5.704 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.278 -5.359 -7.740 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.336 -10.190 -7.138 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.420 -7.025 -9.175 1.00 0.00 H new ATOM 0 HH TYR A 16 4.684 -9.191 -9.676 1.00 0.00 H new ATOM 246 N LEU A 17 4.023 -5.418 -3.770 1.00 0.00 N ATOM 247 CA LEU A 17 5.468 -5.627 -3.533 1.00 0.00 C ATOM 248 C LEU A 17 5.673 -5.991 -2.068 1.00 0.00 C ATOM 249 O LEU A 17 6.056 -7.093 -1.728 1.00 0.00 O ATOM 250 CB LEU A 17 6.177 -4.310 -3.834 1.00 0.00 C ATOM 251 CG LEU A 17 7.108 -4.453 -5.041 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.477 -5.360 -6.105 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.348 -3.071 -5.647 1.00 0.00 C ATOM 0 H LEU A 17 3.710 -4.454 -3.657 1.00 0.00 H new ATOM 0 HA LEU A 17 5.862 -6.425 -4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.439 -3.532 -4.029 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.751 -3.994 -2.963 1.00 0.00 H new ATOM 0 HG LEU A 17 8.048 -4.896 -4.712 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.154 -5.449 -6.955 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.296 -6.347 -5.680 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.533 -4.929 -6.437 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.010 -3.161 -6.508 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.397 -2.643 -5.964 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.808 -2.422 -4.902 1.00 0.00 H new ATOM 265 N VAL A 18 5.413 -5.060 -1.204 1.00 0.00 N ATOM 266 CA VAL A 18 5.577 -5.318 0.259 1.00 0.00 C ATOM 267 C VAL A 18 4.927 -6.649 0.604 1.00 0.00 C ATOM 268 O VAL A 18 5.331 -7.335 1.521 1.00 0.00 O ATOM 269 CB VAL A 18 4.902 -4.222 1.102 1.00 0.00 C ATOM 270 CG1 VAL A 18 5.965 -3.386 1.800 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.052 -3.309 0.225 1.00 0.00 C ATOM 0 H VAL A 18 5.091 -4.122 -1.443 1.00 0.00 H new ATOM 0 HA VAL A 18 6.644 -5.329 0.482 1.00 0.00 H new ATOM 0 HB VAL A 18 4.260 -4.705 1.838 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.484 -2.610 2.396 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.562 -4.026 2.450 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.611 -2.922 1.054 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.585 -2.542 0.843 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.684 -2.835 -0.526 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.279 -3.897 -0.270 1.00 0.00 H new ATOM 281 N CYS A 19 3.914 -7.014 -0.124 1.00 0.00 N ATOM 282 CA CYS A 19 3.225 -8.299 0.163 1.00 0.00 C ATOM 283 C CYS A 19 3.877 -9.417 -0.643 1.00 0.00 C ATOM 284 O CYS A 19 4.557 -10.272 -0.113 1.00 0.00 O ATOM 285 CB CYS A 19 1.745 -8.194 -0.218 1.00 0.00 C ATOM 286 SG CYS A 19 0.736 -8.272 1.277 1.00 0.00 S ATOM 0 H CYS A 19 3.533 -6.479 -0.905 1.00 0.00 H new ATOM 0 HA CYS A 19 3.307 -8.518 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.559 -7.259 -0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.474 -9.003 -0.896 1.00 0.00 H new ATOM 291 N GLY A 20 3.669 -9.408 -1.922 1.00 0.00 N ATOM 292 CA GLY A 20 4.267 -10.461 -2.789 1.00 0.00 C ATOM 293 C GLY A 20 3.634 -11.817 -2.467 1.00 0.00 C ATOM 294 O GLY A 20 2.943 -12.398 -3.279 1.00 0.00 O ATOM 0 H GLY A 20 3.107 -8.713 -2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.108 -10.215 -3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.345 -10.506 -2.632 1.00 0.00 H new ATOM 298 N GLU A 21 3.870 -12.330 -1.288 1.00 0.00 N ATOM 299 CA GLU A 21 3.284 -13.651 -0.922 1.00 0.00 C ATOM 300 C GLU A 21 2.571 -13.546 0.429 1.00 0.00 C ATOM 301 O GLU A 21 2.012 -14.505 0.921 1.00 0.00 O ATOM 302 CB GLU A 21 4.404 -14.689 -0.820 1.00 0.00 C ATOM 303 CG GLU A 21 4.082 -15.879 -1.726 1.00 0.00 C ATOM 304 CD GLU A 21 5.170 -16.943 -1.578 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.519 -17.254 -0.451 1.00 0.00 O ATOM 306 OE2 GLU A 21 5.638 -17.428 -2.594 1.00 0.00 O ATOM 0 H GLU A 21 4.441 -11.892 -0.565 1.00 0.00 H new ATOM 0 HA GLU A 21 2.568 -13.951 -1.687 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.355 -14.243 -1.112 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.512 -15.023 0.212 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.111 -16.298 -1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.017 -15.552 -2.764 1.00 0.00 H new ATOM 313 N ARG A 22 2.586 -12.390 1.035 1.00 0.00 N ATOM 314 CA ARG A 22 1.909 -12.233 2.355 1.00 0.00 C ATOM 315 C ARG A 22 0.398 -12.113 2.149 1.00 0.00 C ATOM 316 O ARG A 22 -0.366 -12.098 3.094 1.00 0.00 O ATOM 317 CB ARG A 22 2.431 -10.973 3.047 1.00 0.00 C ATOM 318 CG ARG A 22 3.932 -11.119 3.311 1.00 0.00 C ATOM 319 CD ARG A 22 4.177 -11.256 4.816 1.00 0.00 C ATOM 320 NE ARG A 22 4.028 -12.684 5.218 1.00 0.00 N ATOM 321 CZ ARG A 22 3.600 -12.984 6.413 1.00 0.00 C ATOM 322 NH1 ARG A 22 2.319 -12.970 6.670 1.00 0.00 N ATOM 323 NH2 ARG A 22 4.449 -13.298 7.352 1.00 0.00 N ATOM 0 H ARG A 22 3.037 -11.549 0.675 1.00 0.00 H new ATOM 0 HA ARG A 22 2.120 -13.104 2.975 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.244 -10.099 2.423 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.900 -10.814 3.985 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.320 -11.993 2.788 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.466 -10.252 2.923 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.176 -10.899 5.066 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.470 -10.636 5.368 1.00 0.00 H new ATOM 0 HE ARG A 22 4.261 -13.426 4.558 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.654 -12.725 5.936 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.984 -13.205 7.604 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.449 -13.309 7.152 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.113 -13.532 8.286 1.00 0.00 H new ATOM 337 N GLY A 23 -0.042 -12.026 0.925 1.00 0.00 N ATOM 338 CA GLY A 23 -1.505 -11.906 0.666 1.00 0.00 C ATOM 339 C GLY A 23 -1.997 -10.551 1.175 1.00 0.00 C ATOM 340 O GLY A 23 -2.320 -10.393 2.336 1.00 0.00 O ATOM 0 H GLY A 23 0.547 -12.033 0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.706 -12.002 -0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.042 -12.712 1.166 1.00 0.00 H new ATOM 344 N PHE A 24 -2.054 -9.571 0.318 1.00 0.00 N ATOM 345 CA PHE A 24 -2.520 -8.226 0.753 1.00 0.00 C ATOM 346 C PHE A 24 -4.032 -8.105 0.543 1.00 0.00 C ATOM 347 O PHE A 24 -4.691 -9.021 0.092 1.00 0.00 O ATOM 348 CB PHE A 24 -1.791 -7.144 -0.064 1.00 0.00 C ATOM 349 CG PHE A 24 -2.692 -6.615 -1.160 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.992 -7.412 -2.274 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.244 -5.336 -1.044 1.00 0.00 C ATOM 352 CE1 PHE A 24 -3.842 -6.923 -3.273 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.092 -4.845 -2.043 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.392 -5.638 -3.157 1.00 0.00 C ATOM 0 H PHE A 24 -1.798 -9.644 -0.667 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.299 -8.092 1.812 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.487 -6.328 0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.882 -7.559 -0.500 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.568 -8.401 -2.361 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.016 -4.726 -0.182 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.074 -7.535 -4.132 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.515 -3.855 -1.955 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.047 -5.260 -3.928 1.00 0.00 H new ATOM 364 N PHE A 25 -4.570 -6.956 0.844 1.00 0.00 N ATOM 365 CA PHE A 25 -6.023 -6.727 0.644 1.00 0.00 C ATOM 366 C PHE A 25 -6.292 -5.226 0.650 1.00 0.00 C ATOM 367 O PHE A 25 -5.391 -4.421 0.790 1.00 0.00 O ATOM 368 CB PHE A 25 -6.808 -7.382 1.774 1.00 0.00 C ATOM 369 CG PHE A 25 -6.389 -6.769 3.087 1.00 0.00 C ATOM 370 CD1 PHE A 25 -6.775 -5.460 3.405 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.607 -7.506 3.982 1.00 0.00 C ATOM 372 CE1 PHE A 25 -6.378 -4.891 4.621 1.00 0.00 C ATOM 373 CE2 PHE A 25 -5.210 -6.938 5.200 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.596 -5.629 5.518 1.00 0.00 C ATOM 0 H PHE A 25 -4.058 -6.160 1.224 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.333 -7.159 -0.307 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.878 -7.243 1.618 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.625 -8.456 1.785 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.378 -4.891 2.713 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.309 -8.514 3.734 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.675 -3.882 4.867 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.608 -7.508 5.892 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.290 -5.189 6.456 1.00 0.00 H new ATOM 384 N TYR A 26 -7.526 -4.845 0.526 1.00 0.00 N ATOM 385 CA TYR A 26 -7.866 -3.400 0.553 1.00 0.00 C ATOM 386 C TYR A 26 -8.873 -3.183 1.686 1.00 0.00 C ATOM 387 O TYR A 26 -9.968 -3.706 1.662 1.00 0.00 O ATOM 388 CB TYR A 26 -8.488 -2.994 -0.784 1.00 0.00 C ATOM 389 CG TYR A 26 -7.804 -1.751 -1.317 1.00 0.00 C ATOM 390 CD1 TYR A 26 -7.341 -0.764 -0.435 1.00 0.00 C ATOM 391 CD2 TYR A 26 -7.642 -1.584 -2.700 1.00 0.00 C ATOM 392 CE1 TYR A 26 -6.716 0.388 -0.938 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.016 -0.433 -3.201 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.555 0.553 -2.320 1.00 0.00 C ATOM 395 OH TYR A 26 -5.941 1.685 -2.813 1.00 0.00 O ATOM 0 H TYR A 26 -8.319 -5.475 0.406 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.974 -2.795 0.716 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.391 -3.809 -1.502 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.554 -2.806 -0.657 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.465 -0.890 0.630 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.000 -2.343 -3.380 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -6.359 1.148 -0.259 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.890 -0.307 -4.266 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.409 1.986 -3.619 1.00 0.00 H new ATOM 518 N ARG A 36 -8.125 6.430 2.807 1.00 0.00 N ATOM 519 CA ARG A 36 -7.294 7.504 2.212 1.00 0.00 C ATOM 520 C ARG A 36 -6.125 7.881 3.122 1.00 0.00 C ATOM 521 O ARG A 36 -5.148 8.443 2.670 1.00 0.00 O ATOM 522 CB ARG A 36 -8.156 8.734 1.948 1.00 0.00 C ATOM 523 CG ARG A 36 -8.520 9.402 3.276 1.00 0.00 C ATOM 524 CD ARG A 36 -9.407 8.464 4.097 1.00 0.00 C ATOM 525 NE ARG A 36 -10.178 9.256 5.095 1.00 0.00 N ATOM 526 CZ ARG A 36 -9.552 10.042 5.927 1.00 0.00 C ATOM 527 NH1 ARG A 36 -8.284 9.858 6.171 1.00 0.00 N ATOM 528 NH2 ARG A 36 -10.195 11.013 6.515 1.00 0.00 N ATOM 0 HA ARG A 36 -6.883 7.130 1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.619 9.437 1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.062 8.448 1.413 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.615 9.643 3.833 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.040 10.342 3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.089 7.924 3.440 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.795 7.718 4.604 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.195 9.184 5.128 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.781 9.099 5.711 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.795 10.473 6.822 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.187 11.157 6.324 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.706 11.628 7.166 1.00 0.00 H new ATOM 542 N GLY A 37 -6.186 7.572 4.383 1.00 0.00 N ATOM 543 CA GLY A 37 -5.038 7.920 5.258 1.00 0.00 C ATOM 544 C GLY A 37 -3.782 7.401 4.571 1.00 0.00 C ATOM 545 O GLY A 37 -2.804 8.099 4.410 1.00 0.00 O ATOM 0 H GLY A 37 -6.967 7.101 4.840 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.979 8.998 5.406 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.153 7.469 6.243 1.00 0.00 H new ATOM 549 N ILE A 38 -3.830 6.174 4.141 1.00 0.00 N ATOM 550 CA ILE A 38 -2.669 5.581 3.424 1.00 0.00 C ATOM 551 C ILE A 38 -2.855 5.765 1.913 1.00 0.00 C ATOM 552 O ILE A 38 -1.911 5.717 1.149 1.00 0.00 O ATOM 553 CB ILE A 38 -2.554 4.096 3.780 1.00 0.00 C ATOM 554 CG1 ILE A 38 -1.719 3.358 2.715 1.00 0.00 C ATOM 555 CG2 ILE A 38 -3.956 3.483 3.887 1.00 0.00 C ATOM 556 CD1 ILE A 38 -2.622 2.741 1.643 1.00 0.00 C ATOM 0 H ILE A 38 -4.629 5.551 4.256 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.750 6.083 3.725 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.050 3.993 4.741 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.019 4.053 2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.125 2.577 3.190 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.873 2.426 4.140 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.520 3.999 4.664 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.473 3.588 2.933 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.009 2.226 0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.304 2.029 2.108 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.196 3.528 1.154 1.00 0.00 H new ATOM 568 N VAL A 39 -4.069 5.972 1.480 1.00 0.00 N ATOM 569 CA VAL A 39 -4.323 6.156 0.022 1.00 0.00 C ATOM 570 C VAL A 39 -4.133 7.637 -0.341 1.00 0.00 C ATOM 571 O VAL A 39 -3.299 7.983 -1.154 1.00 0.00 O ATOM 572 CB VAL A 39 -5.749 5.663 -0.306 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.473 6.631 -1.248 1.00 0.00 C ATOM 574 CG2 VAL A 39 -5.655 4.294 -0.984 1.00 0.00 C ATOM 0 H VAL A 39 -4.897 6.022 2.074 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.618 5.573 -0.570 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.313 5.601 0.625 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.474 6.254 -1.458 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.546 7.611 -0.777 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.915 6.718 -2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.657 3.936 -1.220 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.075 4.382 -1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.166 3.588 -0.312 1.00 0.00 H new ATOM 584 N GLU A 40 -4.888 8.511 0.263 1.00 0.00 N ATOM 585 CA GLU A 40 -4.736 9.955 -0.035 1.00 0.00 C ATOM 586 C GLU A 40 -3.328 10.387 0.369 1.00 0.00 C ATOM 587 O GLU A 40 -2.857 11.439 -0.006 1.00 0.00 O ATOM 588 CB GLU A 40 -5.775 10.757 0.757 1.00 0.00 C ATOM 589 CG GLU A 40 -5.366 12.233 0.805 1.00 0.00 C ATOM 590 CD GLU A 40 -6.407 13.026 1.595 1.00 0.00 C ATOM 591 OE1 GLU A 40 -7.584 12.755 1.425 1.00 0.00 O ATOM 592 OE2 GLU A 40 -6.011 13.894 2.356 1.00 0.00 O ATOM 0 H GLU A 40 -5.605 8.283 0.952 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.889 10.137 -1.099 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.756 10.657 0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.860 10.361 1.769 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.386 12.335 1.271 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.281 12.631 -0.206 1.00 0.00 H new ATOM 599 N GLN A 41 -2.649 9.573 1.130 1.00 0.00 N ATOM 600 CA GLN A 41 -1.271 9.933 1.552 1.00 0.00 C ATOM 601 C GLN A 41 -0.302 9.578 0.428 1.00 0.00 C ATOM 602 O GLN A 41 0.129 10.429 -0.321 1.00 0.00 O ATOM 603 CB GLN A 41 -0.917 9.158 2.825 1.00 0.00 C ATOM 604 CG GLN A 41 0.572 9.322 3.137 1.00 0.00 C ATOM 605 CD GLN A 41 0.740 10.230 4.354 1.00 0.00 C ATOM 606 OE1 GLN A 41 1.438 9.891 5.289 1.00 0.00 O ATOM 607 NE2 GLN A 41 0.124 11.380 4.385 1.00 0.00 N ATOM 0 H GLN A 41 -2.990 8.676 1.476 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.204 11.001 1.759 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.515 9.522 3.661 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.157 8.102 2.697 1.00 0.00 H new ATOM 0 HG2 GLN A 41 1.023 8.349 3.331 1.00 0.00 H new ATOM 0 HG3 GLN A 41 1.090 9.748 2.278 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.462 11.666 3.601 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.229 11.993 5.193 1.00 0.00 H new ATOM 616 N CYS A 42 0.024 8.327 0.294 1.00 0.00 N ATOM 617 CA CYS A 42 0.947 7.907 -0.798 1.00 0.00 C ATOM 618 C CYS A 42 0.552 8.644 -2.076 1.00 0.00 C ATOM 619 O CYS A 42 1.381 9.175 -2.784 1.00 0.00 O ATOM 620 CB CYS A 42 0.812 6.400 -1.027 1.00 0.00 C ATOM 621 SG CYS A 42 1.748 5.485 0.226 1.00 0.00 S ATOM 0 H CYS A 42 -0.309 7.572 0.894 1.00 0.00 H new ATOM 0 HA CYS A 42 1.977 8.142 -0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.239 6.112 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.176 6.143 -2.022 1.00 0.00 H new ATOM 626 N CYS A 43 -0.716 8.678 -2.375 1.00 0.00 N ATOM 627 CA CYS A 43 -1.174 9.373 -3.607 1.00 0.00 C ATOM 628 C CYS A 43 -0.880 10.872 -3.506 1.00 0.00 C ATOM 629 O CYS A 43 -0.239 11.445 -4.367 1.00 0.00 O ATOM 630 CB CYS A 43 -2.676 9.154 -3.784 1.00 0.00 C ATOM 631 SG CYS A 43 -3.142 9.603 -5.472 1.00 0.00 S ATOM 0 H CYS A 43 -1.456 8.253 -1.817 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.641 8.966 -4.467 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.930 8.112 -3.588 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.232 9.758 -3.067 1.00 0.00 H new ATOM 636 N HIS A 44 -1.335 11.516 -2.467 1.00 0.00 N ATOM 637 CA HIS A 44 -1.070 12.975 -2.327 1.00 0.00 C ATOM 638 C HIS A 44 0.278 13.165 -1.631 1.00 0.00 C ATOM 639 O HIS A 44 1.242 13.597 -2.230 1.00 0.00 O ATOM 640 CB HIS A 44 -2.179 13.625 -1.498 1.00 0.00 C ATOM 641 CG HIS A 44 -3.517 13.229 -2.057 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.109 12.005 -2.189 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.393 14.168 -2.561 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.349 12.171 -2.771 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.477 13.498 -2.978 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.877 11.097 -1.711 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.047 13.444 -3.311 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.101 13.313 -0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.072 14.710 -1.514 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.236 15.235 -2.610 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.067 11.400 -3.011 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.296 13.937 -3.399 1.00 0.00 H new ATOM 653 N SER A 45 0.356 12.828 -0.374 1.00 0.00 N ATOM 654 CA SER A 45 1.643 12.971 0.355 1.00 0.00 C ATOM 655 C SER A 45 2.586 11.841 -0.087 1.00 0.00 C ATOM 656 O SER A 45 2.739 11.587 -1.265 1.00 0.00 O ATOM 657 CB SER A 45 1.379 12.880 1.861 1.00 0.00 C ATOM 658 OG SER A 45 2.498 13.404 2.566 1.00 0.00 O ATOM 0 H SER A 45 -0.418 12.459 0.179 1.00 0.00 H new ATOM 0 HA SER A 45 2.102 13.934 0.133 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.479 13.438 2.119 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.205 11.843 2.150 1.00 0.00 H new ATOM 0 HG SER A 45 2.332 13.349 3.530 1.00 0.00 H new ATOM 664 N ILE A 46 3.217 11.158 0.833 1.00 0.00 N ATOM 665 CA ILE A 46 4.136 10.051 0.435 1.00 0.00 C ATOM 666 C ILE A 46 4.252 9.056 1.591 1.00 0.00 C ATOM 667 O ILE A 46 3.979 9.377 2.731 1.00 0.00 O ATOM 668 CB ILE A 46 5.531 10.634 0.112 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.578 11.178 -1.323 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.604 9.558 0.269 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.349 12.683 -1.294 1.00 0.00 C ATOM 0 H ILE A 46 3.136 11.318 1.837 1.00 0.00 H new ATOM 0 HA ILE A 46 3.743 9.544 -0.446 1.00 0.00 H new ATOM 0 HB ILE A 46 5.721 11.449 0.810 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.542 10.953 -1.779 1.00 0.00 H new ATOM 0 HG13 ILE A 46 4.816 10.694 -1.934 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.581 9.982 0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.602 9.189 1.294 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.396 8.734 -0.414 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.381 13.076 -2.310 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.374 12.894 -0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.127 13.158 -0.697 1.00 0.00 H new ATOM 683 N CYS A 47 4.665 7.850 1.305 1.00 0.00 N ATOM 684 CA CYS A 47 4.805 6.840 2.402 1.00 0.00 C ATOM 685 C CYS A 47 5.914 5.846 2.051 1.00 0.00 C ATOM 686 O CYS A 47 6.508 5.912 0.992 1.00 0.00 O ATOM 687 CB CYS A 47 3.491 6.069 2.616 1.00 0.00 C ATOM 688 SG CYS A 47 2.131 6.827 1.687 1.00 0.00 S ATOM 0 H CYS A 47 4.910 7.520 0.371 1.00 0.00 H new ATOM 0 HA CYS A 47 5.054 7.372 3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.618 5.033 2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.245 6.051 3.678 1.00 0.00 H new ATOM 693 N SER A 48 6.198 4.921 2.933 1.00 0.00 N ATOM 694 CA SER A 48 7.270 3.924 2.645 1.00 0.00 C ATOM 695 C SER A 48 6.752 2.510 2.914 1.00 0.00 C ATOM 696 O SER A 48 5.822 2.305 3.667 1.00 0.00 O ATOM 697 CB SER A 48 8.478 4.202 3.539 1.00 0.00 C ATOM 698 OG SER A 48 8.141 5.209 4.483 1.00 0.00 O ATOM 0 H SER A 48 5.735 4.814 3.836 1.00 0.00 H new ATOM 0 HA SER A 48 7.563 4.005 1.598 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.781 3.291 4.055 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.326 4.523 2.934 1.00 0.00 H new ATOM 0 HG SER A 48 7.450 4.871 5.090 1.00 0.00 H new ATOM 704 N LEU A 49 7.354 1.537 2.292 1.00 0.00 N ATOM 705 CA LEU A 49 6.917 0.122 2.484 1.00 0.00 C ATOM 706 C LEU A 49 6.568 -0.128 3.943 1.00 0.00 C ATOM 707 O LEU A 49 5.680 -0.890 4.264 1.00 0.00 O ATOM 708 CB LEU A 49 8.058 -0.826 2.107 1.00 0.00 C ATOM 709 CG LEU A 49 8.290 -0.842 0.594 1.00 0.00 C ATOM 710 CD1 LEU A 49 6.959 -0.739 -0.153 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.194 0.325 0.195 1.00 0.00 C ATOM 0 H LEU A 49 8.138 1.660 1.652 1.00 0.00 H new ATOM 0 HA LEU A 49 6.045 -0.055 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.972 -0.518 2.614 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.826 -1.833 2.452 1.00 0.00 H new ATOM 0 HG LEU A 49 8.771 -1.783 0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.143 -0.752 -1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.324 -1.583 0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.460 0.191 0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.355 0.308 -0.883 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.720 1.265 0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.152 0.235 0.707 1.00 0.00 H new ATOM 723 N TYR A 50 7.279 0.492 4.825 1.00 0.00 N ATOM 724 CA TYR A 50 7.015 0.281 6.274 1.00 0.00 C ATOM 725 C TYR A 50 5.537 0.514 6.552 1.00 0.00 C ATOM 726 O TYR A 50 4.879 -0.269 7.209 1.00 0.00 O ATOM 727 CB TYR A 50 7.884 1.241 7.107 1.00 0.00 C ATOM 728 CG TYR A 50 7.168 2.555 7.330 1.00 0.00 C ATOM 729 CD1 TYR A 50 6.146 2.640 8.286 1.00 0.00 C ATOM 730 CD2 TYR A 50 7.523 3.685 6.584 1.00 0.00 C ATOM 731 CE1 TYR A 50 5.480 3.854 8.495 1.00 0.00 C ATOM 732 CE2 TYR A 50 6.857 4.901 6.793 1.00 0.00 C ATOM 733 CZ TYR A 50 5.836 4.985 7.748 1.00 0.00 C ATOM 734 OH TYR A 50 5.181 6.181 7.952 1.00 0.00 O ATOM 0 H TYR A 50 8.037 1.140 4.611 1.00 0.00 H new ATOM 0 HA TYR A 50 7.270 -0.741 6.553 1.00 0.00 H new ATOM 0 HB2 TYR A 50 8.122 0.783 8.067 1.00 0.00 H new ATOM 0 HB3 TYR A 50 8.830 1.419 6.596 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.872 1.768 8.862 1.00 0.00 H new ATOM 0 HD2 TYR A 50 8.310 3.620 5.847 1.00 0.00 H new ATOM 0 HE1 TYR A 50 4.693 3.919 9.231 1.00 0.00 H new ATOM 0 HE2 TYR A 50 7.131 5.773 6.218 1.00 0.00 H new ATOM 0 HH TYR A 50 5.551 6.863 7.353 1.00 0.00 H new ATOM 744 N GLN A 51 5.018 1.587 6.051 1.00 0.00 N ATOM 745 CA GLN A 51 3.582 1.888 6.284 1.00 0.00 C ATOM 746 C GLN A 51 2.716 0.979 5.410 1.00 0.00 C ATOM 747 O GLN A 51 1.638 0.581 5.800 1.00 0.00 O ATOM 748 CB GLN A 51 3.306 3.367 5.976 1.00 0.00 C ATOM 749 CG GLN A 51 3.263 3.615 4.466 1.00 0.00 C ATOM 750 CD GLN A 51 1.893 4.177 4.080 1.00 0.00 C ATOM 751 OE1 GLN A 51 1.552 4.230 2.822 1.00 0.00 O flip ATOM 752 NE2 GLN A 51 1.125 4.573 4.934 1.00 0.00 N flip ATOM 0 H GLN A 51 5.522 2.273 5.489 1.00 0.00 H new ATOM 0 HA GLN A 51 3.334 1.701 7.329 1.00 0.00 H new ATOM 0 HB2 GLN A 51 2.358 3.664 6.424 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.080 3.987 6.428 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.049 4.314 4.179 1.00 0.00 H new ATOM 0 HG3 GLN A 51 3.451 2.686 3.929 1.00 0.00 H new ATOM 0 HE21 GLN A 51 1.391 4.532 5.918 1.00 0.00 H new ATOM 0 HE22 GLN A 51 0.214 4.947 4.667 1.00 0.00 H new ATOM 761 N LEU A 52 3.183 0.630 4.242 1.00 0.00 N ATOM 762 CA LEU A 52 2.384 -0.264 3.364 1.00 0.00 C ATOM 763 C LEU A 52 2.526 -1.696 3.868 1.00 0.00 C ATOM 764 O LEU A 52 1.727 -2.559 3.565 1.00 0.00 O ATOM 765 CB LEU A 52 2.908 -0.177 1.929 1.00 0.00 C ATOM 766 CG LEU A 52 2.577 1.197 1.349 1.00 0.00 C ATOM 767 CD1 LEU A 52 3.855 2.036 1.262 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.984 1.027 -0.051 1.00 0.00 C ATOM 0 H LEU A 52 4.082 0.926 3.861 1.00 0.00 H new ATOM 0 HA LEU A 52 1.337 0.038 3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.986 -0.340 1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.458 -0.960 1.318 1.00 0.00 H new ATOM 0 HG LEU A 52 1.855 1.700 1.993 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.619 3.016 0.848 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.280 2.155 2.258 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.577 1.534 0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.747 2.006 -0.467 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.707 0.525 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.075 0.429 0.009 1.00 0.00 H new ATOM 780 N GLU A 53 3.543 -1.950 4.643 1.00 0.00 N ATOM 781 CA GLU A 53 3.749 -3.320 5.178 1.00 0.00 C ATOM 782 C GLU A 53 2.619 -3.641 6.152 1.00 0.00 C ATOM 783 O GLU A 53 2.337 -4.786 6.443 1.00 0.00 O ATOM 784 CB GLU A 53 5.095 -3.387 5.902 1.00 0.00 C ATOM 785 CG GLU A 53 5.202 -4.706 6.670 1.00 0.00 C ATOM 786 CD GLU A 53 6.668 -5.131 6.758 1.00 0.00 C ATOM 787 OE1 GLU A 53 7.507 -4.398 6.259 1.00 0.00 O ATOM 788 OE2 GLU A 53 6.929 -6.181 7.321 1.00 0.00 O ATOM 0 H GLU A 53 4.242 -1.264 4.929 1.00 0.00 H new ATOM 0 HA GLU A 53 3.748 -4.044 4.364 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.910 -3.307 5.183 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.192 -2.546 6.589 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.786 -4.591 7.671 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.618 -5.478 6.169 1.00 0.00 H new ATOM 795 N ASN A 54 1.969 -2.629 6.655 1.00 0.00 N ATOM 796 CA ASN A 54 0.850 -2.861 7.609 1.00 0.00 C ATOM 797 C ASN A 54 -0.467 -2.975 6.841 1.00 0.00 C ATOM 798 O ASN A 54 -1.479 -3.372 7.382 1.00 0.00 O ATOM 799 CB ASN A 54 0.770 -1.687 8.590 1.00 0.00 C ATOM 800 CG ASN A 54 1.969 -1.731 9.538 1.00 0.00 C ATOM 801 OD1 ASN A 54 2.022 -2.553 10.431 1.00 0.00 O ATOM 802 ND2 ASN A 54 2.939 -0.872 9.382 1.00 0.00 N ATOM 0 H ASN A 54 2.165 -1.650 6.446 1.00 0.00 H new ATOM 0 HA ASN A 54 1.027 -3.786 8.158 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.759 -0.744 8.044 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.159 -1.737 9.159 1.00 0.00 H new ATOM 0 HD21 ASN A 54 3.742 -0.890 10.010 1.00 0.00 H new ATOM 0 HD22 ASN A 54 2.894 -0.182 8.632 1.00 0.00 H new ATOM 809 N TYR A 55 -0.469 -2.618 5.584 1.00 0.00 N ATOM 810 CA TYR A 55 -1.728 -2.701 4.797 1.00 0.00 C ATOM 811 C TYR A 55 -1.817 -4.079 4.140 1.00 0.00 C ATOM 812 O TYR A 55 -2.721 -4.365 3.380 1.00 0.00 O ATOM 813 CB TYR A 55 -1.716 -1.599 3.743 1.00 0.00 C ATOM 814 CG TYR A 55 -2.013 -0.308 4.453 1.00 0.00 C ATOM 815 CD1 TYR A 55 -3.323 0.019 4.804 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.959 0.544 4.793 1.00 0.00 C ATOM 817 CE1 TYR A 55 -3.581 1.208 5.495 1.00 0.00 C ATOM 818 CE2 TYR A 55 -1.211 1.729 5.488 1.00 0.00 C ATOM 819 CZ TYR A 55 -2.526 2.063 5.841 1.00 0.00 C ATOM 820 OH TYR A 55 -2.781 3.231 6.531 1.00 0.00 O ATOM 0 H TYR A 55 0.344 -2.274 5.073 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.596 -2.567 5.442 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.747 -1.552 3.246 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.461 -1.795 2.972 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.135 -0.643 4.543 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.053 0.286 4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.595 1.467 5.762 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.396 2.386 5.753 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.944 3.583 6.899 1.00 0.00 H new ATOM 830 N CYS A 56 -0.879 -4.936 4.444 1.00 0.00 N ATOM 831 CA CYS A 56 -0.885 -6.306 3.863 1.00 0.00 C ATOM 832 C CYS A 56 -1.844 -7.194 4.661 1.00 0.00 C ATOM 833 O CYS A 56 -2.660 -6.713 5.421 1.00 0.00 O ATOM 834 CB CYS A 56 0.529 -6.885 3.942 1.00 0.00 C ATOM 835 SG CYS A 56 1.349 -6.677 2.347 1.00 0.00 S ATOM 0 H CYS A 56 -0.103 -4.741 5.076 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.211 -6.265 2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.097 -6.382 4.724 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.487 -7.941 4.208 1.00 0.00 H new ATOM 840 N ASN A 57 -1.748 -8.489 4.495 1.00 0.00 N ATOM 841 CA ASN A 57 -2.651 -9.411 5.244 1.00 0.00 C ATOM 842 C ASN A 57 -2.794 -8.927 6.689 1.00 0.00 C ATOM 843 O ASN A 57 -1.917 -8.214 7.146 1.00 0.00 O ATOM 844 CB ASN A 57 -2.056 -10.820 5.236 1.00 0.00 C ATOM 845 CG ASN A 57 -2.803 -11.699 6.242 1.00 0.00 C ATOM 846 OD1 ASN A 57 -4.011 -11.815 6.184 1.00 0.00 O ATOM 847 ND2 ASN A 57 -2.131 -12.327 7.167 1.00 0.00 N ATOM 848 OXT ASN A 57 -3.782 -9.281 7.316 1.00 0.00 O ATOM 0 H ASN A 57 -1.082 -8.947 3.872 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.632 -9.425 4.768 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.129 -11.251 4.237 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.997 -10.780 5.489 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.620 -12.916 7.842 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.117 -12.230 7.216 1.00 0.00 H new