USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 296 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 2 SER OG : rot 36:sc= 0.75 USER MOD Set 1.2: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASN : amide:sc= -0.0107 X(o=-0.011,f=-0.011) USER MOD Single : A 1 ASN N :NH3+ -179:sc= 0.317 (180deg=0.315) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -34:sc= 0.0372 USER MOD Single : A 16 ASN : amide:sc= 0.0284 K(o=0.028,f=-2.7!) USER MOD Single : A 22 HIS :FLIP no HE2:sc= -4.29! C(o=-8.3!,f=-4.3!) USER MOD Single : A 25 SER OG : rot -62:sc= 1.09 USER MOD Single : A 28 SER OG : rot 180:sc= -0.626 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.159 USER MOD Single : A 32 ASN : amide:sc= -0.608 K(o=-0.61,f=-8.5!) USER MOD Single : A 37 TYR OH : rot 165:sc= 0.0554 USER MOD Single : A 38 SER OG : rot 180:sc= 0.497 USER MOD Single : A 43 GLN : amide:sc= 0.62 K(o=0.62,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.102 12.565 -0.440 1.00 0.00 N ATOM 2 CA ASN A 1 -8.872 11.358 -0.190 1.00 0.00 C ATOM 3 C ASN A 1 -8.325 10.221 -1.056 1.00 0.00 C ATOM 4 O ASN A 1 -8.263 10.341 -2.279 1.00 0.00 O ATOM 5 CB ASN A 1 -10.345 11.559 -0.551 1.00 0.00 C ATOM 6 CG ASN A 1 -10.980 12.641 0.324 1.00 0.00 C ATOM 7 OD1 ASN A 1 -11.137 13.784 -0.072 1.00 0.00 O ATOM 8 ND2 ASN A 1 -11.337 12.217 1.534 1.00 0.00 N ATOM 0 H1 ASN A 1 -8.460 13.336 0.160 1.00 0.00 H new ATOM 0 H2 ASN A 1 -7.101 12.390 -0.218 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.193 12.834 -1.440 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.790 11.120 0.870 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -10.431 11.838 -1.601 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -10.885 10.621 -0.425 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -11.771 12.863 2.193 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -11.177 11.246 1.802 1.00 0.00 H new ATOM 16 N SER A 2 -7.939 9.143 -0.387 1.00 0.00 N ATOM 17 CA SER A 2 -7.412 7.981 -1.081 1.00 0.00 C ATOM 18 C SER A 2 -8.401 7.518 -2.153 1.00 0.00 C ATOM 19 O SER A 2 -9.592 7.372 -1.882 1.00 0.00 O ATOM 20 CB SER A 2 -7.117 6.842 -0.103 1.00 0.00 C ATOM 21 OG SER A 2 -6.675 5.665 -0.772 1.00 0.00 O ATOM 0 H SER A 2 -7.981 9.051 0.628 1.00 0.00 H new ATOM 0 HA SER A 2 -6.475 8.265 -1.559 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.355 7.163 0.608 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.015 6.616 0.472 1.00 0.00 H new ATOM 0 HG SER A 2 -6.123 5.914 -1.542 1.00 0.00 H new ATOM 27 N TYR A 3 -7.871 7.300 -3.347 1.00 0.00 N ATOM 28 CA TYR A 3 -8.704 6.931 -4.480 1.00 0.00 C ATOM 29 C TYR A 3 -8.229 5.617 -5.104 1.00 0.00 C ATOM 30 O TYR A 3 -7.030 5.403 -5.273 1.00 0.00 O ATOM 31 CB TYR A 3 -8.544 8.056 -5.504 1.00 0.00 C ATOM 32 CG TYR A 3 -9.129 7.732 -6.880 1.00 0.00 C ATOM 33 CD1 TYR A 3 -10.484 7.871 -7.103 1.00 0.00 C ATOM 34 CD2 TYR A 3 -8.303 7.303 -7.898 1.00 0.00 C ATOM 35 CE1 TYR A 3 -11.036 7.566 -8.398 1.00 0.00 C ATOM 36 CE2 TYR A 3 -8.854 6.998 -9.193 1.00 0.00 C ATOM 37 CZ TYR A 3 -10.194 7.144 -9.378 1.00 0.00 C ATOM 38 OH TYR A 3 -10.714 6.857 -10.602 1.00 0.00 O ATOM 0 H TYR A 3 -6.875 7.372 -3.555 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.739 6.794 -4.168 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.025 8.955 -5.119 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.484 8.284 -5.616 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -11.130 8.209 -6.306 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.243 7.196 -7.724 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -12.094 7.670 -8.586 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.218 6.661 -9.999 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.996 6.569 -11.203 1.00 0.00 H new ATOM 48 N PRO A 4 -9.158 4.717 -5.456 1.00 0.00 N ATOM 49 CA PRO A 4 -8.785 3.479 -6.144 1.00 0.00 C ATOM 50 C PRO A 4 -8.291 3.730 -7.558 1.00 0.00 C ATOM 51 O PRO A 4 -9.084 4.005 -8.458 1.00 0.00 O ATOM 52 CB PRO A 4 -10.075 2.656 -6.132 1.00 0.00 C ATOM 53 CG PRO A 4 -11.159 3.693 -6.088 1.00 0.00 C ATOM 54 CD PRO A 4 -10.614 4.802 -5.235 1.00 0.00 C ATOM 0 HA PRO A 4 -7.954 2.970 -5.656 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.157 2.028 -7.019 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.119 1.994 -5.267 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.402 4.050 -7.089 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.076 3.285 -5.663 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.010 5.772 -5.535 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.870 4.664 -4.184 1.00 0.00 H new ATOM 62 N GLY A 5 -6.980 3.629 -7.720 1.00 0.00 N ATOM 63 CA GLY A 5 -6.362 3.891 -9.009 1.00 0.00 C ATOM 64 C GLY A 5 -4.951 3.302 -9.070 1.00 0.00 C ATOM 65 O GLY A 5 -4.263 3.223 -8.054 1.00 0.00 O ATOM 0 H GLY A 5 -6.328 3.369 -6.980 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.973 3.463 -9.803 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.319 4.966 -9.184 1.00 0.00 H new ATOM 69 N CYS A 6 -4.563 2.904 -10.273 1.00 0.00 N ATOM 70 CA CYS A 6 -3.257 2.298 -10.475 1.00 0.00 C ATOM 71 C CYS A 6 -3.071 2.046 -11.973 1.00 0.00 C ATOM 72 O CYS A 6 -3.602 1.077 -12.513 1.00 0.00 O ATOM 73 CB CYS A 6 -3.096 1.016 -9.656 1.00 0.00 C ATOM 74 SG CYS A 6 -1.397 0.698 -9.054 1.00 0.00 S ATOM 0 H CYS A 6 -5.129 2.989 -11.117 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.480 2.976 -10.123 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.767 1.063 -8.799 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.415 0.170 -10.265 1.00 0.00 H new ATOM 79 N PRO A 7 -2.318 2.910 -12.667 1.00 0.00 N ATOM 80 CA PRO A 7 -2.080 2.720 -14.100 1.00 0.00 C ATOM 81 C PRO A 7 -1.203 1.511 -14.384 1.00 0.00 C ATOM 82 O PRO A 7 -0.781 0.816 -13.461 1.00 0.00 O ATOM 83 CB PRO A 7 -1.404 4.024 -14.530 1.00 0.00 C ATOM 84 CG PRO A 7 -0.724 4.503 -13.280 1.00 0.00 C ATOM 85 CD PRO A 7 -1.642 4.117 -12.156 1.00 0.00 C ATOM 0 HA PRO A 7 -3.000 2.520 -14.649 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.689 3.857 -15.336 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.131 4.750 -14.894 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.256 4.041 -13.164 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.567 5.581 -13.306 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.090 3.911 -11.239 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.354 4.910 -11.928 1.00 0.00 H new ATOM 93 N SER A 8 -0.951 1.291 -15.666 1.00 0.00 N ATOM 94 CA SER A 8 -0.171 0.140 -16.088 1.00 0.00 C ATOM 95 C SER A 8 1.318 0.402 -15.854 1.00 0.00 C ATOM 96 O SER A 8 2.134 -0.514 -15.944 1.00 0.00 O ATOM 97 CB SER A 8 -0.427 -0.189 -17.561 1.00 0.00 C ATOM 98 OG SER A 8 -0.138 0.916 -18.412 1.00 0.00 O ATOM 0 H SER A 8 -1.273 1.890 -16.426 1.00 0.00 H new ATOM 0 HA SER A 8 -0.480 -0.719 -15.493 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.185 -1.042 -17.854 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.468 -0.484 -17.691 1.00 0.00 H new ATOM 0 HG SER A 8 -0.312 0.666 -19.343 1.00 0.00 H new ATOM 104 N SER A 9 1.626 1.656 -15.559 1.00 0.00 N ATOM 105 CA SER A 9 3.004 2.054 -15.331 1.00 0.00 C ATOM 106 C SER A 9 3.625 1.186 -14.234 1.00 0.00 C ATOM 107 O SER A 9 4.698 0.615 -14.423 1.00 0.00 O ATOM 108 CB SER A 9 3.095 3.533 -14.952 1.00 0.00 C ATOM 109 OG SER A 9 4.435 3.932 -14.674 1.00 0.00 O ATOM 0 H SER A 9 0.944 2.410 -15.473 1.00 0.00 H new ATOM 0 HA SER A 9 3.559 1.910 -16.258 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.697 4.141 -15.765 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.472 3.722 -14.078 1.00 0.00 H new ATOM 0 HG SER A 9 4.451 4.883 -14.437 1.00 0.00 H new ATOM 115 N TYR A 10 2.924 1.115 -13.113 1.00 0.00 N ATOM 116 CA TYR A 10 3.418 0.371 -11.967 1.00 0.00 C ATOM 117 C TYR A 10 2.921 -1.076 -11.997 1.00 0.00 C ATOM 118 O TYR A 10 3.373 -1.908 -11.212 1.00 0.00 O ATOM 119 CB TYR A 10 2.845 1.069 -10.731 1.00 0.00 C ATOM 120 CG TYR A 10 2.878 2.596 -10.809 1.00 0.00 C ATOM 121 CD1 TYR A 10 4.084 3.253 -10.954 1.00 0.00 C ATOM 122 CD2 TYR A 10 1.705 3.316 -10.733 1.00 0.00 C ATOM 123 CE1 TYR A 10 4.116 4.691 -11.027 1.00 0.00 C ATOM 124 CE2 TYR A 10 1.736 4.755 -10.806 1.00 0.00 C ATOM 125 CZ TYR A 10 2.941 5.371 -10.949 1.00 0.00 C ATOM 126 OH TYR A 10 2.971 6.729 -11.017 1.00 0.00 O ATOM 0 H TYR A 10 2.017 1.561 -12.973 1.00 0.00 H new ATOM 0 HA TYR A 10 4.508 0.347 -11.966 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.814 0.745 -10.588 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.405 0.748 -9.853 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.003 2.689 -11.013 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.762 2.802 -10.619 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.052 5.217 -11.141 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.824 5.331 -10.749 1.00 0.00 H new ATOM 0 HH TYR A 10 2.059 7.080 -10.949 1.00 0.00 H new ATOM 136 N ASP A 11 1.996 -1.332 -12.910 1.00 0.00 N ATOM 137 CA ASP A 11 1.419 -2.659 -13.040 1.00 0.00 C ATOM 138 C ASP A 11 1.137 -3.226 -11.647 1.00 0.00 C ATOM 139 O ASP A 11 1.684 -4.262 -11.272 1.00 0.00 O ATOM 140 CB ASP A 11 2.381 -3.612 -13.752 1.00 0.00 C ATOM 141 CG ASP A 11 3.802 -3.638 -13.185 1.00 0.00 C ATOM 142 OD1 ASP A 11 4.647 -2.803 -13.541 1.00 0.00 O ATOM 143 OD2 ASP A 11 4.032 -4.579 -12.334 1.00 0.00 O ATOM 0 H ASP A 11 1.632 -0.642 -13.567 1.00 0.00 H new ATOM 0 HA ASP A 11 0.502 -2.572 -13.622 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.969 -4.620 -13.707 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.431 -3.334 -14.805 1.00 0.00 H new ATOM 149 N GLY A 12 0.284 -2.522 -10.919 1.00 0.00 N ATOM 150 CA GLY A 12 -0.142 -2.986 -9.608 1.00 0.00 C ATOM 151 C GLY A 12 0.607 -2.248 -8.496 1.00 0.00 C ATOM 152 O GLY A 12 0.015 -1.885 -7.481 1.00 0.00 O ATOM 0 H GLY A 12 -0.124 -1.634 -11.211 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.215 -2.831 -9.494 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.036 -4.058 -9.522 1.00 0.00 H new ATOM 156 N TYR A 13 1.896 -2.047 -8.725 1.00 0.00 N ATOM 157 CA TYR A 13 2.734 -1.374 -7.749 1.00 0.00 C ATOM 158 C TYR A 13 2.736 -2.127 -6.417 1.00 0.00 C ATOM 159 O TYR A 13 3.160 -1.587 -5.395 1.00 0.00 O ATOM 160 CB TYR A 13 2.112 0.008 -7.540 1.00 0.00 C ATOM 161 CG TYR A 13 3.135 1.123 -7.313 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.375 0.825 -6.787 1.00 0.00 C ATOM 163 CD2 TYR A 13 2.817 2.427 -7.633 1.00 0.00 C ATOM 164 CE1 TYR A 13 5.339 1.874 -6.572 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.780 3.476 -7.419 1.00 0.00 C ATOM 166 CZ TYR A 13 4.993 3.148 -6.899 1.00 0.00 C ATOM 167 OH TYR A 13 5.901 4.139 -6.697 1.00 0.00 O ATOM 0 H TYR A 13 2.381 -2.339 -9.574 1.00 0.00 H new ATOM 0 HA TYR A 13 3.764 -1.319 -8.100 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.505 0.257 -8.410 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.439 -0.034 -6.684 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.623 -0.196 -6.536 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.846 2.661 -8.044 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.313 1.654 -6.161 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.544 4.501 -7.666 1.00 0.00 H new ATOM 0 HH TYR A 13 6.430 3.940 -5.897 1.00 0.00 H new ATOM 177 N CYS A 14 2.255 -3.361 -6.469 1.00 0.00 N ATOM 178 CA CYS A 14 2.156 -4.176 -5.273 1.00 0.00 C ATOM 179 C CYS A 14 2.804 -5.532 -5.560 1.00 0.00 C ATOM 180 O CYS A 14 2.739 -6.029 -6.683 1.00 0.00 O ATOM 181 CB CYS A 14 0.705 -4.324 -4.808 1.00 0.00 C ATOM 182 SG CYS A 14 -0.249 -2.764 -4.762 1.00 0.00 S ATOM 0 H CYS A 14 1.930 -3.815 -7.322 1.00 0.00 H new ATOM 0 HA CYS A 14 2.684 -3.689 -4.453 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.196 -5.025 -5.469 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.701 -4.765 -3.811 1.00 0.00 H new ATOM 187 N LEU A 15 3.414 -6.092 -4.526 1.00 0.00 N ATOM 188 CA LEU A 15 4.057 -7.389 -4.648 1.00 0.00 C ATOM 189 C LEU A 15 3.670 -8.261 -3.451 1.00 0.00 C ATOM 190 O LEU A 15 2.936 -7.819 -2.568 1.00 0.00 O ATOM 191 CB LEU A 15 5.568 -7.223 -4.825 1.00 0.00 C ATOM 192 CG LEU A 15 6.243 -6.203 -3.905 1.00 0.00 C ATOM 193 CD1 LEU A 15 6.665 -6.850 -2.585 1.00 0.00 C ATOM 194 CD2 LEU A 15 7.417 -5.522 -4.611 1.00 0.00 C ATOM 0 H LEU A 15 3.477 -5.671 -3.599 1.00 0.00 H new ATOM 0 HA LEU A 15 3.709 -7.904 -5.543 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.041 -8.193 -4.669 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.763 -6.936 -5.858 1.00 0.00 H new ATOM 0 HG LEU A 15 5.517 -5.426 -3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.142 -6.103 -1.950 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.786 -7.249 -2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.368 -7.659 -2.785 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.879 -4.802 -3.936 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.153 -6.273 -4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.057 -5.006 -5.501 1.00 0.00 H new ATOM 206 N ASN A 16 4.180 -9.483 -3.461 1.00 0.00 N ATOM 207 CA ASN A 16 3.864 -10.434 -2.409 1.00 0.00 C ATOM 208 C ASN A 16 2.380 -10.798 -2.485 1.00 0.00 C ATOM 209 O ASN A 16 2.029 -11.909 -2.878 1.00 0.00 O ATOM 210 CB ASN A 16 4.134 -9.837 -1.027 1.00 0.00 C ATOM 211 CG ASN A 16 5.564 -10.136 -0.570 1.00 0.00 C ATOM 212 OD1 ASN A 16 6.000 -11.274 -0.514 1.00 0.00 O ATOM 213 ND2 ASN A 16 6.266 -9.053 -0.248 1.00 0.00 N ATOM 0 H ASN A 16 4.810 -9.837 -4.181 1.00 0.00 H new ATOM 0 HA ASN A 16 4.492 -11.314 -2.551 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.975 -8.759 -1.055 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.425 -10.245 -0.306 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.231 -9.146 0.069 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.839 -8.129 -0.318 1.00 0.00 H new ATOM 220 N GLY A 17 1.548 -9.839 -2.103 1.00 0.00 N ATOM 221 CA GLY A 17 0.109 -10.034 -2.149 1.00 0.00 C ATOM 222 C GLY A 17 -0.626 -8.828 -1.561 1.00 0.00 C ATOM 223 O GLY A 17 -1.130 -8.890 -0.441 1.00 0.00 O ATOM 0 H GLY A 17 1.844 -8.925 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.208 -10.190 -3.180 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.158 -10.933 -1.594 1.00 0.00 H new ATOM 227 N GLY A 18 -0.666 -7.760 -2.344 1.00 0.00 N ATOM 228 CA GLY A 18 -1.290 -6.527 -1.896 1.00 0.00 C ATOM 229 C GLY A 18 -2.113 -5.890 -3.018 1.00 0.00 C ATOM 230 O GLY A 18 -1.998 -6.283 -4.177 1.00 0.00 O ATOM 0 H GLY A 18 -0.276 -7.723 -3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.933 -6.731 -1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.524 -5.828 -1.561 1.00 0.00 H new ATOM 234 N VAL A 19 -2.926 -4.917 -2.632 1.00 0.00 N ATOM 235 CA VAL A 19 -3.759 -4.214 -3.592 1.00 0.00 C ATOM 236 C VAL A 19 -3.278 -2.766 -3.714 1.00 0.00 C ATOM 237 O VAL A 19 -2.696 -2.221 -2.777 1.00 0.00 O ATOM 238 CB VAL A 19 -5.230 -4.323 -3.188 1.00 0.00 C ATOM 239 CG1 VAL A 19 -6.137 -3.676 -4.237 1.00 0.00 C ATOM 240 CG2 VAL A 19 -5.626 -5.780 -2.945 1.00 0.00 C ATOM 0 H VAL A 19 -3.025 -4.599 -1.668 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.673 -4.670 -4.578 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.360 -3.780 -2.252 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.177 -3.768 -3.925 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.880 -2.622 -4.339 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.000 -4.177 -5.195 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.677 -5.829 -2.659 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.471 -6.356 -3.857 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.013 -6.195 -2.145 1.00 0.00 H new ATOM 250 N CYS A 20 -3.541 -2.185 -4.875 1.00 0.00 N ATOM 251 CA CYS A 20 -3.051 -0.849 -5.171 1.00 0.00 C ATOM 252 C CYS A 20 -4.113 0.161 -4.732 1.00 0.00 C ATOM 253 O CYS A 20 -5.310 -0.090 -4.875 1.00 0.00 O ATOM 254 CB CYS A 20 -2.692 -0.693 -6.650 1.00 0.00 C ATOM 255 SG CYS A 20 -1.604 0.728 -7.030 1.00 0.00 S ATOM 0 H CYS A 20 -4.087 -2.614 -5.622 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.128 -0.667 -4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.204 -1.607 -6.989 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.613 -0.591 -7.224 1.00 0.00 H new ATOM 260 N MET A 21 -3.639 1.280 -4.206 1.00 0.00 N ATOM 261 CA MET A 21 -4.527 2.366 -3.830 1.00 0.00 C ATOM 262 C MET A 21 -3.841 3.722 -4.005 1.00 0.00 C ATOM 263 O MET A 21 -2.723 3.921 -3.534 1.00 0.00 O ATOM 264 CB MET A 21 -4.954 2.195 -2.371 1.00 0.00 C ATOM 265 CG MET A 21 -6.014 1.099 -2.235 1.00 0.00 C ATOM 266 SD MET A 21 -6.959 1.344 -0.741 1.00 0.00 S ATOM 267 CE MET A 21 -8.197 2.481 -1.340 1.00 0.00 C ATOM 0 H MET A 21 -2.650 1.458 -4.031 1.00 0.00 H new ATOM 0 HA MET A 21 -5.401 2.336 -4.480 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.086 1.944 -1.761 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.349 3.137 -1.991 1.00 0.00 H new ATOM 0 HG2 MET A 21 -6.677 1.113 -3.100 1.00 0.00 H new ATOM 0 HG3 MET A 21 -5.536 0.120 -2.216 1.00 0.00 H new ATOM 0 HE1 MET A 21 -8.876 2.741 -0.528 1.00 0.00 H new ATOM 0 HE2 MET A 21 -7.712 3.384 -1.711 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.760 2.014 -2.148 1.00 0.00 H new ATOM 277 N HIS A 22 -4.540 4.619 -4.685 1.00 0.00 N ATOM 278 CA HIS A 22 -3.987 5.930 -4.981 1.00 0.00 C ATOM 279 C HIS A 22 -4.163 6.847 -3.769 1.00 0.00 C ATOM 280 O HIS A 22 -5.083 6.661 -2.974 1.00 0.00 O ATOM 281 CB HIS A 22 -4.607 6.506 -6.256 1.00 0.00 C ATOM 282 CG HIS A 22 -3.809 7.630 -6.873 1.00 0.00 C ATOM 283 ND1 HIS A 22 -2.462 7.818 -6.974 1.00 0.00 N flip ATOM 284 CD2 HIS A 22 -4.402 8.726 -7.475 1.00 0.00 C flip ATOM 285 CE1 HIS A 22 -2.243 8.964 -7.604 1.00 0.00 C flip ATOM 286 NE2 HIS A 22 -3.445 9.530 -7.916 1.00 0.00 N flip ATOM 0 H HIS A 22 -5.484 4.464 -5.039 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.918 5.843 -5.174 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.715 5.706 -6.989 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.610 6.868 -6.029 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.744 7.184 -6.624 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.464 8.897 -7.569 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.273 9.381 -7.833 1.00 0.00 H new ATOM 294 N ILE A 23 -3.267 7.818 -3.667 1.00 0.00 N ATOM 295 CA ILE A 23 -3.305 8.758 -2.560 1.00 0.00 C ATOM 296 C ILE A 23 -3.768 10.123 -3.069 1.00 0.00 C ATOM 297 O ILE A 23 -4.334 10.912 -2.315 1.00 0.00 O ATOM 298 CB ILE A 23 -1.954 8.794 -1.842 1.00 0.00 C ATOM 299 CG1 ILE A 23 -1.183 7.490 -2.058 1.00 0.00 C ATOM 300 CG2 ILE A 23 -2.130 9.116 -0.357 1.00 0.00 C ATOM 301 CD1 ILE A 23 0.214 7.571 -1.442 1.00 0.00 C ATOM 0 H ILE A 23 -2.510 7.974 -4.333 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.029 8.436 -1.812 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.358 9.596 -2.277 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.733 6.660 -1.613 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.102 7.284 -3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.155 9.135 0.129 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -2.608 10.090 -0.250 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.753 8.353 0.109 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.741 6.631 -1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.769 8.386 -1.906 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.129 7.753 -0.371 1.00 0.00 H new ATOM 313 N GLU A 24 -3.508 10.362 -4.347 1.00 0.00 N ATOM 314 CA GLU A 24 -3.853 11.635 -4.956 1.00 0.00 C ATOM 315 C GLU A 24 -3.410 12.791 -4.057 1.00 0.00 C ATOM 316 O GLU A 24 -2.783 12.572 -3.021 1.00 0.00 O ATOM 317 CB GLU A 24 -5.352 11.713 -5.249 1.00 0.00 C ATOM 318 CG GLU A 24 -6.155 11.891 -3.959 1.00 0.00 C ATOM 319 CD GLU A 24 -7.555 12.435 -4.255 1.00 0.00 C ATOM 320 OE1 GLU A 24 -8.199 11.996 -5.219 1.00 0.00 O ATOM 321 OE2 GLU A 24 -7.970 13.346 -3.440 1.00 0.00 O ATOM 0 H GLU A 24 -3.062 9.695 -4.977 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.325 11.716 -5.906 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.551 12.546 -5.923 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.674 10.805 -5.760 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.234 10.935 -3.441 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.630 12.573 -3.291 1.00 0.00 H new ATOM 329 N SER A 25 -3.751 13.997 -4.487 1.00 0.00 N ATOM 330 CA SER A 25 -3.344 15.191 -3.767 1.00 0.00 C ATOM 331 C SER A 25 -1.911 15.569 -4.147 1.00 0.00 C ATOM 332 O SER A 25 -1.594 16.749 -4.290 1.00 0.00 O ATOM 333 CB SER A 25 -3.454 14.986 -2.254 1.00 0.00 C ATOM 334 OG SER A 25 -2.207 14.618 -1.673 1.00 0.00 O ATOM 0 H SER A 25 -4.305 14.173 -5.325 1.00 0.00 H new ATOM 0 HA SER A 25 -4.014 16.004 -4.047 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.814 15.904 -1.789 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.193 14.212 -2.046 1.00 0.00 H new ATOM 0 HG SER A 25 -1.910 13.763 -2.050 1.00 0.00 H new ATOM 340 N LEU A 26 -1.084 14.546 -4.301 1.00 0.00 N ATOM 341 CA LEU A 26 0.281 14.749 -4.757 1.00 0.00 C ATOM 342 C LEU A 26 0.578 13.784 -5.907 1.00 0.00 C ATOM 343 O LEU A 26 1.734 13.601 -6.285 1.00 0.00 O ATOM 344 CB LEU A 26 1.260 14.631 -3.587 1.00 0.00 C ATOM 345 CG LEU A 26 1.826 15.947 -3.051 1.00 0.00 C ATOM 346 CD1 LEU A 26 2.365 15.774 -1.629 1.00 0.00 C ATOM 347 CD2 LEU A 26 2.883 16.516 -3.999 1.00 0.00 C ATOM 0 H LEU A 26 -1.332 13.574 -4.118 1.00 0.00 H new ATOM 0 HA LEU A 26 0.407 15.759 -5.147 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.757 14.115 -2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.093 14.000 -3.898 1.00 0.00 H new ATOM 0 HG LEU A 26 1.014 16.672 -3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.761 16.725 -1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.559 15.447 -0.972 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.159 15.027 -1.629 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.269 17.452 -3.594 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.700 15.802 -4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.435 16.701 -4.975 1.00 0.00 H new ATOM 359 N ASP A 27 -0.486 13.194 -6.432 1.00 0.00 N ATOM 360 CA ASP A 27 -0.349 12.230 -7.511 1.00 0.00 C ATOM 361 C ASP A 27 0.551 11.082 -7.052 1.00 0.00 C ATOM 362 O ASP A 27 1.339 10.556 -7.837 1.00 0.00 O ATOM 363 CB ASP A 27 0.291 12.871 -8.744 1.00 0.00 C ATOM 364 CG ASP A 27 0.002 12.159 -10.066 1.00 0.00 C ATOM 365 OD1 ASP A 27 -0.862 11.271 -10.138 1.00 0.00 O ATOM 366 OD2 ASP A 27 0.715 12.553 -11.065 1.00 0.00 O ATOM 0 H ASP A 27 -1.445 13.365 -6.131 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.344 11.868 -7.769 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.056 13.902 -8.820 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.370 12.908 -8.597 1.00 0.00 H new ATOM 372 N SER A 28 0.403 10.725 -5.785 1.00 0.00 N ATOM 373 CA SER A 28 1.194 9.649 -5.213 1.00 0.00 C ATOM 374 C SER A 28 0.367 8.364 -5.160 1.00 0.00 C ATOM 375 O SER A 28 -0.845 8.409 -4.960 1.00 0.00 O ATOM 376 CB SER A 28 1.695 10.016 -3.815 1.00 0.00 C ATOM 377 OG SER A 28 2.525 8.999 -3.261 1.00 0.00 O ATOM 0 H SER A 28 -0.253 11.162 -5.138 1.00 0.00 H new ATOM 0 HA SER A 28 2.064 9.488 -5.850 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.252 10.952 -3.864 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.842 10.186 -3.158 1.00 0.00 H new ATOM 0 HG SER A 28 2.826 9.272 -2.369 1.00 0.00 H new ATOM 383 N TYR A 29 1.056 7.247 -5.342 1.00 0.00 N ATOM 384 CA TYR A 29 0.409 5.948 -5.269 1.00 0.00 C ATOM 385 C TYR A 29 1.008 5.099 -4.146 1.00 0.00 C ATOM 386 O TYR A 29 2.185 5.237 -3.819 1.00 0.00 O ATOM 387 CB TYR A 29 0.684 5.264 -6.610 1.00 0.00 C ATOM 388 CG TYR A 29 -0.090 5.864 -7.785 1.00 0.00 C ATOM 389 CD1 TYR A 29 0.375 7.004 -8.408 1.00 0.00 C ATOM 390 CD2 TYR A 29 -1.255 5.266 -8.221 1.00 0.00 C ATOM 391 CE1 TYR A 29 -0.354 7.569 -9.513 1.00 0.00 C ATOM 392 CE2 TYR A 29 -1.984 5.831 -9.327 1.00 0.00 C ATOM 393 CZ TYR A 29 -1.498 6.955 -9.919 1.00 0.00 C ATOM 394 OH TYR A 29 -2.186 7.489 -10.963 1.00 0.00 O ATOM 0 H TYR A 29 2.056 7.215 -5.540 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.656 6.061 -5.067 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.751 5.322 -6.824 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.433 4.207 -6.525 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.286 7.472 -8.066 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.620 4.374 -7.733 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.001 8.461 -10.009 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.896 5.372 -9.679 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.981 6.945 -11.143 1.00 0.00 H new ATOM 404 N THR A 30 0.169 4.240 -3.585 1.00 0.00 N ATOM 405 CA THR A 30 0.600 3.371 -2.503 1.00 0.00 C ATOM 406 C THR A 30 -0.036 1.988 -2.645 1.00 0.00 C ATOM 407 O THR A 30 -0.693 1.702 -3.644 1.00 0.00 O ATOM 408 CB THR A 30 0.264 4.062 -1.180 1.00 0.00 C ATOM 409 OG1 THR A 30 0.916 3.264 -0.196 1.00 0.00 O ATOM 410 CG2 THR A 30 -1.220 3.956 -0.824 1.00 0.00 C ATOM 0 H THR A 30 -0.807 4.127 -3.860 1.00 0.00 H new ATOM 0 HA THR A 30 1.677 3.203 -2.534 1.00 0.00 H new ATOM 0 HB THR A 30 0.549 5.113 -1.237 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.752 3.642 0.693 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.404 4.463 0.123 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.816 4.424 -1.607 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.498 2.906 -0.734 1.00 0.00 H new ATOM 418 N CYS A 31 0.181 1.165 -1.629 1.00 0.00 N ATOM 419 CA CYS A 31 -0.308 -0.203 -1.655 1.00 0.00 C ATOM 420 C CYS A 31 -0.656 -0.617 -0.224 1.00 0.00 C ATOM 421 O CYS A 31 0.082 -0.311 0.710 1.00 0.00 O ATOM 422 CB CYS A 31 0.705 -1.154 -2.295 1.00 0.00 C ATOM 423 SG CYS A 31 0.657 -1.212 -4.123 1.00 0.00 S ATOM 0 H CYS A 31 0.689 1.420 -0.782 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.202 -0.260 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.707 -0.860 -1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.533 -2.159 -1.909 1.00 0.00 H new ATOM 428 N ASN A 32 -1.780 -1.308 -0.099 1.00 0.00 N ATOM 429 CA ASN A 32 -2.130 -1.944 1.160 1.00 0.00 C ATOM 430 C ASN A 32 -2.013 -3.461 1.009 1.00 0.00 C ATOM 431 O ASN A 32 -2.793 -4.079 0.286 1.00 0.00 O ATOM 432 CB ASN A 32 -3.570 -1.618 1.559 1.00 0.00 C ATOM 433 CG ASN A 32 -4.550 -2.026 0.458 1.00 0.00 C ATOM 434 OD1 ASN A 32 -4.237 -2.018 -0.721 1.00 0.00 O ATOM 435 ND2 ASN A 32 -5.751 -2.382 0.905 1.00 0.00 N ATOM 0 H ASN A 32 -2.459 -1.441 -0.848 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.450 -1.572 1.927 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.821 -2.136 2.484 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.663 -0.550 1.756 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.475 -2.671 0.247 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.948 -2.366 1.906 1.00 0.00 H new ATOM 442 N CYS A 33 -1.032 -4.019 1.703 1.00 0.00 N ATOM 443 CA CYS A 33 -0.640 -5.399 1.469 1.00 0.00 C ATOM 444 C CYS A 33 -1.283 -6.271 2.550 1.00 0.00 C ATOM 445 O CYS A 33 -2.306 -6.910 2.307 1.00 0.00 O ATOM 446 CB CYS A 33 0.881 -5.557 1.439 1.00 0.00 C ATOM 447 SG CYS A 33 1.475 -7.137 0.732 1.00 0.00 S ATOM 0 H CYS A 33 -0.497 -3.541 2.428 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.992 -5.719 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.306 -4.735 0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.262 -5.464 2.456 1.00 0.00 H new ATOM 452 N VAL A 34 -0.659 -6.268 3.718 1.00 0.00 N ATOM 453 CA VAL A 34 -1.096 -7.130 4.802 1.00 0.00 C ATOM 454 C VAL A 34 -0.663 -6.521 6.138 1.00 0.00 C ATOM 455 O VAL A 34 -0.280 -5.354 6.196 1.00 0.00 O ATOM 456 CB VAL A 34 -0.562 -8.548 4.591 1.00 0.00 C ATOM 457 CG1 VAL A 34 -1.694 -9.575 4.661 1.00 0.00 C ATOM 458 CG2 VAL A 34 0.197 -8.658 3.267 1.00 0.00 C ATOM 0 H VAL A 34 0.146 -5.682 3.938 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.183 -7.205 4.816 1.00 0.00 H new ATOM 0 HB VAL A 34 0.139 -8.765 5.397 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.288 -10.575 4.508 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.172 -9.523 5.639 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.429 -9.359 3.886 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.566 -9.676 3.142 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.472 -8.411 2.443 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.039 -7.965 3.271 1.00 0.00 H new ATOM 468 N ILE A 35 -0.739 -7.339 7.177 1.00 0.00 N ATOM 469 CA ILE A 35 -0.425 -6.876 8.518 1.00 0.00 C ATOM 470 C ILE A 35 1.083 -6.647 8.634 1.00 0.00 C ATOM 471 O ILE A 35 1.872 -7.567 8.427 1.00 0.00 O ATOM 472 CB ILE A 35 -0.982 -7.845 9.563 1.00 0.00 C ATOM 473 CG1 ILE A 35 -2.411 -8.267 9.213 1.00 0.00 C ATOM 474 CG2 ILE A 35 -0.888 -7.249 10.969 1.00 0.00 C ATOM 475 CD1 ILE A 35 -3.105 -8.903 10.419 1.00 0.00 C ATOM 0 H ILE A 35 -1.013 -8.320 7.118 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.909 -5.919 8.714 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.369 -8.746 9.554 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.979 -7.399 8.878 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.392 -8.975 8.384 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.291 -7.958 11.692 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.155 -7.041 11.207 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.462 -6.323 11.011 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.119 -9.194 10.144 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.548 -9.785 10.736 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.143 -8.184 11.238 1.00 0.00 H new ATOM 487 N GLY A 36 1.438 -5.414 8.964 1.00 0.00 N ATOM 488 CA GLY A 36 2.839 -5.044 9.076 1.00 0.00 C ATOM 489 C GLY A 36 3.540 -5.136 7.720 1.00 0.00 C ATOM 490 O GLY A 36 4.766 -5.060 7.644 1.00 0.00 O ATOM 0 H GLY A 36 0.780 -4.659 9.157 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.921 -4.029 9.464 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.336 -5.699 9.791 1.00 0.00 H new ATOM 494 N TYR A 37 2.732 -5.296 6.682 1.00 0.00 N ATOM 495 CA TYR A 37 3.262 -5.431 5.335 1.00 0.00 C ATOM 496 C TYR A 37 2.867 -4.235 4.469 1.00 0.00 C ATOM 497 O TYR A 37 1.691 -4.045 4.166 1.00 0.00 O ATOM 498 CB TYR A 37 2.627 -6.697 4.757 1.00 0.00 C ATOM 499 CG TYR A 37 3.514 -7.939 4.856 1.00 0.00 C ATOM 500 CD1 TYR A 37 4.186 -8.218 6.029 1.00 0.00 C ATOM 501 CD2 TYR A 37 3.644 -8.782 3.771 1.00 0.00 C ATOM 502 CE1 TYR A 37 5.020 -9.387 6.122 1.00 0.00 C ATOM 503 CE2 TYR A 37 4.479 -9.952 3.863 1.00 0.00 C ATOM 504 CZ TYR A 37 5.127 -10.196 5.033 1.00 0.00 C ATOM 505 OH TYR A 37 5.916 -11.301 5.121 1.00 0.00 O ATOM 0 H TYR A 37 1.715 -5.335 6.746 1.00 0.00 H new ATOM 0 HA TYR A 37 4.351 -5.481 5.354 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.689 -6.891 5.277 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.380 -6.522 3.710 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.086 -7.558 6.878 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.119 -8.564 2.852 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.549 -9.617 7.035 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.588 -10.620 3.022 1.00 0.00 H new ATOM 0 HH TYR A 37 5.717 -11.905 4.376 1.00 0.00 H new ATOM 515 N SER A 38 3.873 -3.459 4.093 1.00 0.00 N ATOM 516 CA SER A 38 3.643 -2.271 3.290 1.00 0.00 C ATOM 517 C SER A 38 4.975 -1.712 2.786 1.00 0.00 C ATOM 518 O SER A 38 5.975 -2.427 2.744 1.00 0.00 O ATOM 519 CB SER A 38 2.888 -1.205 4.088 1.00 0.00 C ATOM 520 OG SER A 38 2.355 -0.185 3.246 1.00 0.00 O ATOM 0 H SER A 38 4.850 -3.630 4.330 1.00 0.00 H new ATOM 0 HA SER A 38 3.028 -2.551 2.435 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.078 -1.675 4.645 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.560 -0.757 4.820 1.00 0.00 H new ATOM 0 HG SER A 38 1.879 0.475 3.793 1.00 0.00 H new ATOM 526 N GLY A 39 4.945 -0.440 2.416 1.00 0.00 N ATOM 527 CA GLY A 39 6.149 0.235 1.962 1.00 0.00 C ATOM 528 C GLY A 39 6.095 0.502 0.456 1.00 0.00 C ATOM 529 O GLY A 39 6.943 0.022 -0.293 1.00 0.00 O ATOM 0 H GLY A 39 4.106 0.141 2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.266 1.177 2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.022 -0.375 2.196 1.00 0.00 H new ATOM 533 N ASP A 40 5.087 1.265 0.059 1.00 0.00 N ATOM 534 CA ASP A 40 4.931 1.630 -1.339 1.00 0.00 C ATOM 535 C ASP A 40 4.274 0.471 -2.092 1.00 0.00 C ATOM 536 O ASP A 40 3.262 0.659 -2.766 1.00 0.00 O ATOM 537 CB ASP A 40 6.286 1.909 -1.990 1.00 0.00 C ATOM 538 CG ASP A 40 6.241 2.841 -3.203 1.00 0.00 C ATOM 539 OD1 ASP A 40 7.195 2.909 -3.993 1.00 0.00 O ATOM 540 OD2 ASP A 40 5.155 3.527 -3.323 1.00 0.00 O ATOM 0 H ASP A 40 4.371 1.640 0.681 1.00 0.00 H new ATOM 0 HA ASP A 40 4.317 2.529 -1.387 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.949 2.343 -1.242 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.728 0.960 -2.296 1.00 0.00 H new ATOM 546 N ARG A 41 4.876 -0.700 -1.953 1.00 0.00 N ATOM 547 CA ARG A 41 4.324 -1.902 -2.554 1.00 0.00 C ATOM 548 C ARG A 41 3.988 -2.930 -1.472 1.00 0.00 C ATOM 549 O ARG A 41 2.818 -3.160 -1.172 1.00 0.00 O ATOM 550 CB ARG A 41 5.306 -2.522 -3.549 1.00 0.00 C ATOM 551 CG ARG A 41 6.136 -1.441 -4.246 1.00 0.00 C ATOM 552 CD ARG A 41 6.869 -2.012 -5.462 1.00 0.00 C ATOM 553 NE ARG A 41 7.470 -0.914 -6.251 1.00 0.00 N ATOM 554 CZ ARG A 41 8.574 -0.231 -5.880 1.00 0.00 C ATOM 555 NH1 ARG A 41 9.186 -0.565 -4.758 1.00 0.00 N ATOM 556 NH2 ARG A 41 9.045 0.777 -6.642 1.00 0.00 N ATOM 0 H ARG A 41 5.742 -0.843 -1.432 1.00 0.00 H new ATOM 0 HA ARG A 41 3.416 -1.619 -3.086 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.968 -3.215 -3.029 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.759 -3.101 -4.293 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.486 -0.624 -4.559 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.858 -1.023 -3.545 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.645 -2.705 -5.137 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.175 -2.579 -6.082 1.00 0.00 H new ATOM 0 HE ARG A 41 7.022 -0.657 -7.131 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.823 -1.328 -4.187 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.021 -0.060 -4.463 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.566 1.029 -7.507 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.880 1.287 -6.354 1.00 0.00 H new ATOM 569 N CYS A 42 5.035 -3.521 -0.917 1.00 0.00 N ATOM 570 CA CYS A 42 4.866 -4.518 0.127 1.00 0.00 C ATOM 571 C CYS A 42 6.241 -5.094 0.469 1.00 0.00 C ATOM 572 O CYS A 42 6.370 -6.290 0.728 1.00 0.00 O ATOM 573 CB CYS A 42 3.877 -5.609 -0.289 1.00 0.00 C ATOM 574 SG CYS A 42 3.530 -6.861 1.000 1.00 0.00 S ATOM 0 H CYS A 42 6.004 -3.329 -1.170 1.00 0.00 H new ATOM 0 HA CYS A 42 4.439 -4.051 1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 42 2.938 -5.137 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.266 -6.115 -1.172 1.00 0.00 H new ATOM 579 N GLN A 43 7.234 -4.217 0.458 1.00 0.00 N ATOM 580 CA GLN A 43 8.609 -4.641 0.661 1.00 0.00 C ATOM 581 C GLN A 43 8.911 -4.766 2.155 1.00 0.00 C ATOM 582 O GLN A 43 9.683 -5.631 2.566 1.00 0.00 O ATOM 583 CB GLN A 43 9.584 -3.677 -0.017 1.00 0.00 C ATOM 584 CG GLN A 43 9.860 -2.461 0.870 1.00 0.00 C ATOM 585 CD GLN A 43 10.603 -1.373 0.092 1.00 0.00 C ATOM 586 OE1 GLN A 43 11.788 -1.469 -0.182 1.00 0.00 O ATOM 587 NE2 GLN A 43 9.843 -0.335 -0.245 1.00 0.00 N ATOM 0 H GLN A 43 7.114 -3.215 0.312 1.00 0.00 H new ATOM 0 HA GLN A 43 8.739 -5.621 0.202 1.00 0.00 H new ATOM 0 HB2 GLN A 43 10.519 -4.193 -0.234 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.172 -3.349 -0.971 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.919 -2.063 1.251 1.00 0.00 H new ATOM 0 HG3 GLN A 43 10.451 -2.763 1.734 1.00 0.00 H new ATOM 0 HE21 GLN A 43 8.857 -0.319 0.016 1.00 0.00 H new ATOM 0 HE22 GLN A 43 10.246 0.445 -0.765 1.00 0.00 H new ATOM 596 N THR A 44 8.286 -3.890 2.928 1.00 0.00 N ATOM 597 CA THR A 44 8.517 -3.857 4.362 1.00 0.00 C ATOM 598 C THR A 44 7.626 -4.880 5.069 1.00 0.00 C ATOM 599 O THR A 44 6.532 -4.548 5.523 1.00 0.00 O ATOM 600 CB THR A 44 8.296 -2.423 4.844 1.00 0.00 C ATOM 601 OG1 THR A 44 9.058 -1.630 3.939 1.00 0.00 O ATOM 602 CG2 THR A 44 8.941 -2.158 6.207 1.00 0.00 C ATOM 0 H THR A 44 7.619 -3.197 2.588 1.00 0.00 H new ATOM 0 HA THR A 44 9.541 -4.142 4.604 1.00 0.00 H new ATOM 0 HB THR A 44 7.227 -2.221 4.903 1.00 0.00 H new ATOM 0 HG1 THR A 44 8.969 -0.684 4.178 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.755 -1.126 6.503 1.00 0.00 H new ATOM 0 HG22 THR A 44 8.513 -2.832 6.949 1.00 0.00 H new ATOM 0 HG23 THR A 44 10.016 -2.328 6.140 1.00 0.00 H new ATOM 610 N ARG A 45 8.127 -6.105 5.140 1.00 0.00 N ATOM 611 CA ARG A 45 7.438 -7.154 5.872 1.00 0.00 C ATOM 612 C ARG A 45 7.854 -7.135 7.345 1.00 0.00 C ATOM 613 O ARG A 45 9.011 -7.395 7.669 1.00 0.00 O ATOM 614 CB ARG A 45 7.744 -8.531 5.281 1.00 0.00 C ATOM 615 CG ARG A 45 9.213 -8.635 4.864 1.00 0.00 C ATOM 616 CD ARG A 45 9.663 -10.096 4.799 1.00 0.00 C ATOM 617 NE ARG A 45 8.678 -10.896 4.039 1.00 0.00 N ATOM 618 CZ ARG A 45 8.494 -10.801 2.705 1.00 0.00 C ATOM 619 NH1 ARG A 45 9.293 -10.020 2.002 1.00 0.00 N ATOM 620 NH2 ARG A 45 7.506 -11.493 2.099 1.00 0.00 N ATOM 0 H ARG A 45 9.002 -6.394 4.703 1.00 0.00 H new ATOM 0 HA ARG A 45 6.367 -6.966 5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.515 -9.304 6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.104 -8.711 4.417 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.353 -8.164 3.891 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.836 -8.090 5.574 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.642 -10.163 4.324 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.770 -10.497 5.807 1.00 0.00 H new ATOM 0 HE ARG A 45 8.102 -11.561 4.555 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.036 -9.499 2.468 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.167 -9.937 0.993 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.892 -12.093 2.650 1.00 0.00 H new ATOM 0 HH22 ARG A 45 7.374 -11.416 1.091 1.00 0.00 H new