USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 325 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 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 30 THR OG1 : rot 180:sc= -0.73 USER MOD Set 2.1: A 21 MET CE :methyl 175:sc= -0.0088 (180deg=-0.0088) USER MOD Set 2.2: A 32 ASN : amide:sc= -0.444 X(o=-0.45,f=-0.35) USER MOD Single : A 2 SER OG : rot 37:sc= 0.77 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0947 USER MOD Single : A 9 SER OG : rot -80:sc= 0.0507 USER MOD Single : A 10 TYR OH : rot -90:sc= 0.296 USER MOD Single : A 16 ASN : amide:sc= -4.3 K(o=-4.3,f=-5.1!) USER MOD Single : A 22 HIS : no HE2:sc= -9.33! C(o=-9.3!,f=-11!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 1:sc= 0.782 USER MOD Single : A 43 GLN : amide:sc= -0.523 K(o=-0.52,f=-1) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N SER A 2 3.643 -0.921 3.781 1.00 3.52 N ATOM 18 CA SER A 2 2.325 -1.296 4.362 1.00 1.77 C ATOM 19 C SER A 2 1.557 -0.065 4.824 1.00 0.95 C ATOM 20 O SER A 2 2.110 1.013 4.944 1.00 1.25 O ATOM 21 CB SER A 2 2.582 -2.193 5.580 1.00 1.80 C ATOM 22 OG SER A 2 3.966 -2.495 5.500 1.00 2.55 O ATOM 0 HA SER A 2 1.735 -1.808 3.602 1.00 1.77 H new ATOM 0 HB2 SER A 2 2.339 -1.681 6.511 1.00 1.80 H new ATOM 0 HB3 SER A 2 1.974 -3.097 5.545 1.00 1.80 H new ATOM 0 HG SER A 2 4.454 -1.708 5.179 1.00 2.55 H new ATOM 28 N TYR A 3 0.290 -0.246 5.071 1.00 0.89 N ATOM 29 CA TYR A 3 -0.533 0.898 5.525 1.00 0.55 C ATOM 30 C TYR A 3 -0.550 0.942 7.069 1.00 0.27 C ATOM 31 O TYR A 3 -0.937 -0.028 7.687 1.00 0.51 O ATOM 32 CB TYR A 3 -1.971 0.666 5.043 1.00 1.56 C ATOM 33 CG TYR A 3 -2.139 1.212 3.624 1.00 2.11 C ATOM 34 CD1 TYR A 3 -2.353 2.560 3.411 1.00 2.27 C ATOM 35 CD2 TYR A 3 -2.108 0.362 2.534 1.00 2.56 C ATOM 36 CE1 TYR A 3 -2.536 3.048 2.134 1.00 2.89 C ATOM 37 CE2 TYR A 3 -2.291 0.851 1.257 1.00 3.13 C ATOM 38 CZ TYR A 3 -2.504 2.197 1.048 1.00 3.31 C ATOM 39 OH TYR A 3 -2.700 2.684 -0.228 1.00 3.94 O ATOM 0 H TYR A 3 -0.205 -1.133 4.978 1.00 0.89 H new ATOM 0 HA TYR A 3 -0.125 1.829 5.131 1.00 0.55 H new ATOM 0 HB2 TYR A 3 -2.203 -0.399 5.062 1.00 1.56 H new ATOM 0 HB3 TYR A 3 -2.673 1.157 5.717 1.00 1.56 H new ATOM 0 HD1 TYR A 3 -2.377 3.238 4.252 1.00 2.27 H new ATOM 0 HD2 TYR A 3 -1.939 -0.694 2.684 1.00 2.56 H new ATOM 0 HE1 TYR A 3 -2.706 4.104 1.983 1.00 2.89 H new ATOM 0 HE2 TYR A 3 -2.267 0.175 0.415 1.00 3.13 H new ATOM 0 HH TYR A 3 -2.643 1.947 -0.872 1.00 3.94 H new ATOM 49 N PRO A 4 -0.139 2.036 7.688 1.00 0.04 N ATOM 50 CA PRO A 4 -0.146 2.099 9.159 1.00 0.33 C ATOM 51 C PRO A 4 -1.578 2.018 9.684 1.00 0.43 C ATOM 52 O PRO A 4 -2.364 2.921 9.481 1.00 0.35 O ATOM 53 CB PRO A 4 0.454 3.472 9.500 1.00 0.53 C ATOM 54 CG PRO A 4 0.660 4.237 8.169 1.00 0.54 C ATOM 55 CD PRO A 4 0.332 3.270 7.023 1.00 0.37 C ATOM 0 HA PRO A 4 0.413 1.277 9.606 1.00 0.33 H new ATOM 0 HB2 PRO A 4 -0.211 4.027 10.162 1.00 0.53 H new ATOM 0 HB3 PRO A 4 1.402 3.356 10.025 1.00 0.53 H new ATOM 0 HG2 PRO A 4 0.014 5.114 8.127 1.00 0.54 H new ATOM 0 HG3 PRO A 4 1.687 4.594 8.087 1.00 0.54 H new ATOM 0 HD2 PRO A 4 -0.434 3.682 6.366 1.00 0.37 H new ATOM 0 HD3 PRO A 4 1.210 3.076 6.407 1.00 0.37 H new ATOM 63 N GLY A 5 -1.899 0.940 10.348 1.00 0.71 N ATOM 64 CA GLY A 5 -3.286 0.810 10.881 1.00 0.89 C ATOM 65 C GLY A 5 -3.394 -0.346 11.868 1.00 0.78 C ATOM 66 O GLY A 5 -2.853 -1.406 11.640 1.00 0.87 O ATOM 0 H GLY A 5 -1.274 0.157 10.542 1.00 0.71 H new ATOM 0 HA2 GLY A 5 -3.578 1.738 11.372 1.00 0.89 H new ATOM 0 HA3 GLY A 5 -3.981 0.653 10.056 1.00 0.89 H new ATOM 70 N CYS A 6 -4.083 -0.130 12.963 1.00 0.64 N ATOM 71 CA CYS A 6 -4.207 -1.238 13.948 1.00 0.53 C ATOM 72 C CYS A 6 -5.212 -0.919 15.085 1.00 0.34 C ATOM 73 O CYS A 6 -4.941 -0.065 15.909 1.00 0.54 O ATOM 74 CB CYS A 6 -2.830 -1.435 14.598 1.00 0.69 C ATOM 75 SG CYS A 6 -1.457 -0.423 13.962 1.00 0.94 S ATOM 0 H CYS A 6 -4.551 0.742 13.209 1.00 0.64 H new ATOM 0 HA CYS A 6 -4.564 -2.121 13.417 1.00 0.53 H new ATOM 0 HB2 CYS A 6 -2.929 -1.237 15.665 1.00 0.69 H new ATOM 0 HB3 CYS A 6 -2.554 -2.484 14.492 1.00 0.69 H new ATOM 80 N PRO A 7 -6.355 -1.600 15.132 1.00 0.08 N ATOM 81 CA PRO A 7 -7.363 -1.356 16.189 1.00 0.31 C ATOM 82 C PRO A 7 -6.780 -1.413 17.589 1.00 0.60 C ATOM 83 O PRO A 7 -5.626 -1.747 17.779 1.00 0.84 O ATOM 84 CB PRO A 7 -8.381 -2.491 16.010 1.00 0.47 C ATOM 85 CG PRO A 7 -8.156 -3.083 14.605 1.00 0.46 C ATOM 86 CD PRO A 7 -6.771 -2.619 14.139 1.00 0.26 C ATOM 0 HA PRO A 7 -7.789 -0.357 16.091 1.00 0.31 H new ATOM 0 HB2 PRO A 7 -8.246 -3.254 16.776 1.00 0.47 H new ATOM 0 HB3 PRO A 7 -9.399 -2.115 16.111 1.00 0.47 H new ATOM 0 HG2 PRO A 7 -8.209 -4.171 14.632 1.00 0.46 H new ATOM 0 HG3 PRO A 7 -8.929 -2.743 13.915 1.00 0.46 H new ATOM 0 HD2 PRO A 7 -6.066 -3.450 14.107 1.00 0.26 H new ATOM 0 HD3 PRO A 7 -6.813 -2.198 13.135 1.00 0.26 H new ATOM 94 N SER A 8 -7.604 -1.088 18.545 1.00 0.67 N ATOM 95 CA SER A 8 -7.130 -1.112 19.942 1.00 0.96 C ATOM 96 C SER A 8 -7.022 -2.547 20.468 1.00 1.47 C ATOM 97 O SER A 8 -7.752 -2.968 21.346 1.00 3.44 O ATOM 98 CB SER A 8 -8.111 -0.299 20.804 1.00 0.88 C ATOM 99 OG SER A 8 -8.796 0.516 19.866 1.00 1.53 O ATOM 0 H SER A 8 -8.577 -0.810 18.414 1.00 0.67 H new ATOM 0 HA SER A 8 -6.134 -0.673 19.990 1.00 0.96 H new ATOM 0 HB2 SER A 8 -8.799 -0.948 21.346 1.00 0.88 H new ATOM 0 HB3 SER A 8 -7.587 0.302 21.547 1.00 0.88 H new ATOM 0 HG SER A 8 -9.451 1.074 20.335 1.00 1.53 H new ATOM 105 N SER A 9 -6.099 -3.269 19.907 1.00 0.51 N ATOM 106 CA SER A 9 -5.888 -4.676 20.326 1.00 0.43 C ATOM 107 C SER A 9 -4.528 -5.129 19.814 1.00 0.50 C ATOM 108 O SER A 9 -4.022 -6.173 20.178 1.00 0.62 O ATOM 109 CB SER A 9 -6.988 -5.549 19.708 1.00 0.49 C ATOM 110 OG SER A 9 -6.298 -6.407 18.813 1.00 1.84 O ATOM 0 H SER A 9 -5.476 -2.941 19.169 1.00 0.51 H new ATOM 0 HA SER A 9 -5.924 -4.763 21.412 1.00 0.43 H new ATOM 0 HB2 SER A 9 -7.520 -6.117 20.471 1.00 0.49 H new ATOM 0 HB3 SER A 9 -7.729 -4.944 19.186 1.00 0.49 H new ATOM 0 HG SER A 9 -6.103 -5.925 17.982 1.00 1.84 H new ATOM 116 N TYR A 10 -3.966 -4.302 18.981 1.00 0.46 N ATOM 117 CA TYR A 10 -2.643 -4.608 18.401 1.00 0.54 C ATOM 118 C TYR A 10 -1.562 -3.853 19.152 1.00 0.77 C ATOM 119 O TYR A 10 -0.418 -3.814 18.748 1.00 1.60 O ATOM 120 CB TYR A 10 -2.689 -4.202 16.928 1.00 0.44 C ATOM 121 CG TYR A 10 -3.281 -5.398 16.204 1.00 0.39 C ATOM 122 CD1 TYR A 10 -2.510 -6.515 16.044 1.00 0.47 C ATOM 123 CD2 TYR A 10 -4.617 -5.446 15.867 1.00 0.30 C ATOM 124 CE1 TYR A 10 -3.041 -7.685 15.579 1.00 0.47 C ATOM 125 CE2 TYR A 10 -5.167 -6.625 15.390 1.00 0.29 C ATOM 126 CZ TYR A 10 -4.379 -7.757 15.239 1.00 0.39 C ATOM 127 OH TYR A 10 -4.917 -8.933 14.753 1.00 0.43 O ATOM 0 H TYR A 10 -4.376 -3.419 18.677 1.00 0.46 H new ATOM 0 HA TYR A 10 -2.409 -5.669 18.484 1.00 0.54 H new ATOM 0 HB2 TYR A 10 -3.301 -3.312 16.784 1.00 0.44 H new ATOM 0 HB3 TYR A 10 -1.693 -3.968 16.553 1.00 0.44 H new ATOM 0 HD1 TYR A 10 -1.459 -6.472 16.290 1.00 0.47 H new ATOM 0 HD2 TYR A 10 -5.234 -4.566 15.975 1.00 0.30 H new ATOM 0 HE1 TYR A 10 -2.413 -8.557 15.477 1.00 0.47 H new ATOM 0 HE2 TYR A 10 -6.216 -6.663 15.134 1.00 0.29 H new ATOM 0 HH TYR A 10 -4.847 -8.946 13.776 1.00 0.43 H new ATOM 137 N ASP A 11 -1.962 -3.270 20.247 1.00 0.41 N ATOM 138 CA ASP A 11 -0.995 -2.510 21.067 1.00 0.47 C ATOM 139 C ASP A 11 -0.488 -3.423 22.178 1.00 0.84 C ATOM 140 O ASP A 11 0.142 -2.986 23.121 1.00 1.12 O ATOM 141 CB ASP A 11 -1.718 -1.305 21.690 1.00 0.36 C ATOM 142 CG ASP A 11 -0.704 -0.193 21.967 1.00 0.53 C ATOM 143 OD1 ASP A 11 0.091 -0.397 22.869 1.00 0.74 O ATOM 144 OD2 ASP A 11 -0.790 0.803 21.268 1.00 0.74 O ATOM 0 H ASP A 11 -2.917 -3.290 20.605 1.00 0.41 H new ATOM 0 HA ASP A 11 -0.161 -2.163 20.457 1.00 0.47 H new ATOM 0 HB2 ASP A 11 -2.495 -0.944 21.016 1.00 0.36 H new ATOM 0 HB3 ASP A 11 -2.211 -1.601 22.616 1.00 0.36 H new ATOM 149 N GLY A 12 -0.791 -4.692 22.036 1.00 0.91 N ATOM 150 CA GLY A 12 -0.347 -5.675 23.064 1.00 1.28 C ATOM 151 C GLY A 12 -0.074 -7.052 22.446 1.00 0.94 C ATOM 152 O GLY A 12 0.438 -7.930 23.115 1.00 0.97 O ATOM 0 H GLY A 12 -1.322 -5.083 21.258 1.00 0.91 H new ATOM 0 HA2 GLY A 12 0.556 -5.309 23.552 1.00 1.28 H new ATOM 0 HA3 GLY A 12 -1.112 -5.767 23.835 1.00 1.28 H new ATOM 156 N TYR A 13 -0.417 -7.231 21.194 1.00 0.67 N ATOM 157 CA TYR A 13 -0.165 -8.552 20.565 1.00 0.53 C ATOM 158 C TYR A 13 1.303 -8.670 20.166 1.00 0.55 C ATOM 159 O TYR A 13 1.813 -9.754 19.963 1.00 0.95 O ATOM 160 CB TYR A 13 -1.048 -8.672 19.313 1.00 0.59 C ATOM 161 CG TYR A 13 -0.263 -9.342 18.199 1.00 0.60 C ATOM 162 CD1 TYR A 13 0.076 -10.674 18.257 1.00 0.55 C ATOM 163 CD2 TYR A 13 0.047 -8.624 17.083 1.00 0.63 C ATOM 164 CE1 TYR A 13 0.711 -11.276 17.189 1.00 0.56 C ATOM 165 CE2 TYR A 13 0.665 -9.209 16.019 1.00 0.63 C ATOM 166 CZ TYR A 13 1.011 -10.545 16.055 1.00 0.60 C ATOM 167 OH TYR A 13 1.644 -11.137 14.983 1.00 0.62 O ATOM 0 H TYR A 13 -0.852 -6.530 20.594 1.00 0.67 H new ATOM 0 HA TYR A 13 -0.401 -9.347 21.272 1.00 0.53 H new ATOM 0 HB2 TYR A 13 -1.943 -9.252 19.541 1.00 0.59 H new ATOM 0 HB3 TYR A 13 -1.381 -7.684 18.994 1.00 0.59 H new ATOM 0 HD1 TYR A 13 -0.155 -11.250 19.141 1.00 0.55 H new ATOM 0 HD2 TYR A 13 -0.201 -7.574 17.041 1.00 0.63 H new ATOM 0 HE1 TYR A 13 0.974 -12.322 17.240 1.00 0.56 H new ATOM 0 HE2 TYR A 13 0.886 -8.622 15.140 1.00 0.63 H new ATOM 0 HH TYR A 13 1.775 -10.474 14.273 1.00 0.62 H new ATOM 177 N CYS A 14 1.952 -7.538 20.081 1.00 0.54 N ATOM 178 CA CYS A 14 3.390 -7.533 19.697 1.00 0.94 C ATOM 179 C CYS A 14 4.298 -7.222 20.888 1.00 0.85 C ATOM 180 O CYS A 14 4.339 -6.109 21.371 1.00 0.82 O ATOM 181 CB CYS A 14 3.606 -6.440 18.644 1.00 1.38 C ATOM 182 SG CYS A 14 2.223 -6.020 17.561 1.00 1.28 S ATOM 0 H CYS A 14 1.547 -6.619 20.261 1.00 0.54 H new ATOM 0 HA CYS A 14 3.641 -8.523 19.318 1.00 0.94 H new ATOM 0 HB2 CYS A 14 3.911 -5.532 19.164 1.00 1.38 H new ATOM 0 HB3 CYS A 14 4.443 -6.743 18.015 1.00 1.38 H new ATOM 187 N LEU A 15 5.012 -8.214 21.335 1.00 0.82 N ATOM 188 CA LEU A 15 5.927 -8.001 22.486 1.00 0.73 C ATOM 189 C LEU A 15 7.163 -7.287 21.965 1.00 0.64 C ATOM 190 O LEU A 15 7.532 -6.224 22.420 1.00 1.11 O ATOM 191 CB LEU A 15 6.365 -9.364 23.062 1.00 0.78 C ATOM 192 CG LEU A 15 5.804 -10.516 22.206 1.00 1.05 C ATOM 193 CD1 LEU A 15 6.447 -11.830 22.653 1.00 0.81 C ATOM 194 CD2 LEU A 15 4.280 -10.626 22.382 1.00 2.95 C ATOM 0 H LEU A 15 5.002 -9.160 20.954 1.00 0.82 H new ATOM 0 HA LEU A 15 5.426 -7.421 23.261 1.00 0.73 H new ATOM 0 HB2 LEU A 15 7.453 -9.421 23.091 1.00 0.78 H new ATOM 0 HB3 LEU A 15 6.013 -9.461 24.089 1.00 0.78 H new ATOM 0 HG LEU A 15 6.029 -10.317 21.158 1.00 1.05 H new ATOM 0 HD11 LEU A 15 6.055 -12.650 22.052 1.00 0.81 H new ATOM 0 HD12 LEU A 15 7.527 -11.769 22.523 1.00 0.81 H new ATOM 0 HD13 LEU A 15 6.218 -12.008 23.704 1.00 0.81 H new ATOM 0 HD21 LEU A 15 3.901 -11.445 21.770 1.00 2.95 H new ATOM 0 HD22 LEU A 15 4.048 -10.818 23.429 1.00 2.95 H new ATOM 0 HD23 LEU A 15 3.810 -9.693 22.071 1.00 2.95 H new ATOM 206 N ASN A 16 7.761 -7.915 20.998 1.00 0.09 N ATOM 207 CA ASN A 16 8.980 -7.363 20.366 1.00 0.14 C ATOM 208 C ASN A 16 8.625 -6.084 19.627 1.00 0.20 C ATOM 209 O ASN A 16 7.549 -5.559 19.813 1.00 0.25 O ATOM 210 CB ASN A 16 9.426 -8.399 19.337 1.00 0.24 C ATOM 211 CG ASN A 16 9.354 -9.779 19.982 1.00 0.33 C ATOM 212 OD1 ASN A 16 8.524 -10.598 19.642 1.00 0.43 O ATOM 213 ND2 ASN A 16 10.209 -10.072 20.916 1.00 0.56 N ATOM 0 H ASN A 16 7.448 -8.806 20.613 1.00 0.09 H new ATOM 0 HA ASN A 16 9.752 -7.151 21.106 1.00 0.14 H new ATOM 0 HB2 ASN A 16 8.786 -8.358 18.456 1.00 0.24 H new ATOM 0 HB3 ASN A 16 10.442 -8.189 19.003 1.00 0.24 H new ATOM 0 HD21 ASN A 16 10.182 -10.989 21.362 1.00 0.56 H new ATOM 0 HD22 ASN A 16 10.907 -9.385 21.203 1.00 0.56 H new ATOM 220 N GLY A 17 9.530 -5.585 18.824 1.00 0.36 N ATOM 221 CA GLY A 17 9.196 -4.339 18.086 1.00 0.46 C ATOM 222 C GLY A 17 7.907 -4.633 17.326 1.00 0.47 C ATOM 223 O GLY A 17 6.826 -4.561 17.880 1.00 0.46 O ATOM 0 H GLY A 17 10.457 -5.975 18.653 1.00 0.36 H new ATOM 0 HA2 GLY A 17 9.062 -3.503 18.772 1.00 0.46 H new ATOM 0 HA3 GLY A 17 9.998 -4.064 17.401 1.00 0.46 H new ATOM 227 N GLY A 18 8.017 -4.942 16.072 1.00 0.50 N ATOM 228 CA GLY A 18 6.778 -5.239 15.335 1.00 0.50 C ATOM 229 C GLY A 18 6.023 -3.971 14.992 1.00 0.48 C ATOM 230 O GLY A 18 5.674 -3.192 15.858 1.00 0.83 O ATOM 0 H GLY A 18 8.886 -5.000 15.541 1.00 0.50 H new ATOM 0 HA2 GLY A 18 7.018 -5.781 14.420 1.00 0.50 H new ATOM 0 HA3 GLY A 18 6.143 -5.892 15.935 1.00 0.50 H new ATOM 234 N VAL A 19 5.777 -3.807 13.729 1.00 0.28 N ATOM 235 CA VAL A 19 5.058 -2.622 13.268 1.00 0.45 C ATOM 236 C VAL A 19 3.616 -2.987 12.921 1.00 0.52 C ATOM 237 O VAL A 19 3.350 -3.560 11.885 1.00 0.44 O ATOM 238 CB VAL A 19 5.779 -2.101 12.029 1.00 0.50 C ATOM 239 CG1 VAL A 19 5.121 -0.790 11.593 1.00 0.79 C ATOM 240 CG2 VAL A 19 7.262 -1.854 12.374 1.00 0.47 C ATOM 0 H VAL A 19 6.052 -4.459 12.995 1.00 0.28 H new ATOM 0 HA VAL A 19 5.036 -1.860 14.047 1.00 0.45 H new ATOM 0 HB VAL A 19 5.716 -2.829 11.220 1.00 0.50 H new ATOM 0 HG11 VAL A 19 5.627 -0.406 10.707 1.00 0.79 H new ATOM 0 HG12 VAL A 19 4.071 -0.969 11.362 1.00 0.79 H new ATOM 0 HG13 VAL A 19 5.196 -0.060 12.399 1.00 0.79 H new ATOM 0 HG21 VAL A 19 7.783 -1.481 11.492 1.00 0.47 H new ATOM 0 HG22 VAL A 19 7.332 -1.118 13.175 1.00 0.47 H new ATOM 0 HG23 VAL A 19 7.720 -2.788 12.699 1.00 0.47 H new ATOM 250 N CYS A 20 2.716 -2.629 13.796 1.00 0.65 N ATOM 251 CA CYS A 20 1.277 -2.943 13.553 1.00 0.70 C ATOM 252 C CYS A 20 0.726 -2.220 12.323 1.00 0.73 C ATOM 253 O CYS A 20 0.781 -1.011 12.216 1.00 1.17 O ATOM 254 CB CYS A 20 0.494 -2.573 14.813 1.00 1.18 C ATOM 255 SG CYS A 20 0.135 -0.832 15.130 1.00 1.82 S ATOM 0 H CYS A 20 2.913 -2.134 14.666 1.00 0.65 H new ATOM 0 HA CYS A 20 1.172 -4.007 13.343 1.00 0.70 H new ATOM 0 HB2 CYS A 20 -0.456 -3.106 14.780 1.00 1.18 H new ATOM 0 HB3 CYS A 20 1.046 -2.958 15.670 1.00 1.18 H new ATOM 260 N MET A 21 0.200 -3.008 11.416 1.00 0.43 N ATOM 261 CA MET A 21 -0.374 -2.450 10.158 1.00 0.64 C ATOM 262 C MET A 21 -1.780 -2.970 9.904 1.00 0.58 C ATOM 263 O MET A 21 -2.324 -3.717 10.694 1.00 0.50 O ATOM 264 CB MET A 21 0.498 -2.936 8.993 1.00 0.72 C ATOM 265 CG MET A 21 1.892 -3.318 9.504 1.00 0.51 C ATOM 266 SD MET A 21 3.141 -3.765 8.271 1.00 0.53 S ATOM 267 CE MET A 21 2.940 -5.562 8.385 1.00 1.65 C ATOM 0 H MET A 21 0.145 -4.023 11.498 1.00 0.43 H new ATOM 0 HA MET A 21 -0.404 -1.364 10.245 1.00 0.64 H new ATOM 0 HB2 MET A 21 0.030 -3.795 8.512 1.00 0.72 H new ATOM 0 HB3 MET A 21 0.580 -2.154 8.239 1.00 0.72 H new ATOM 0 HG2 MET A 21 2.278 -2.481 10.086 1.00 0.51 H new ATOM 0 HG3 MET A 21 1.780 -4.158 10.190 1.00 0.51 H new ATOM 0 HE1 MET A 21 3.563 -6.046 7.633 1.00 1.65 H new ATOM 0 HE2 MET A 21 3.240 -5.899 9.377 1.00 1.65 H new ATOM 0 HE3 MET A 21 1.896 -5.823 8.213 1.00 1.65 H new ATOM 277 N HIS A 22 -2.314 -2.575 8.772 1.00 0.64 N ATOM 278 CA HIS A 22 -3.688 -3.002 8.393 1.00 0.64 C ATOM 279 C HIS A 22 -3.731 -3.551 6.956 1.00 0.97 C ATOM 280 O HIS A 22 -4.667 -4.230 6.590 1.00 1.24 O ATOM 281 CB HIS A 22 -4.575 -1.750 8.489 1.00 0.89 C ATOM 282 CG HIS A 22 -5.934 -2.014 7.848 1.00 1.26 C ATOM 283 ND1 HIS A 22 -6.597 -1.167 7.175 1.00 2.09 N ATOM 284 CD2 HIS A 22 -6.715 -3.150 7.862 1.00 2.65 C ATOM 285 CE1 HIS A 22 -7.705 -1.674 6.780 1.00 1.95 C ATOM 286 NE2 HIS A 22 -7.850 -2.925 7.180 1.00 2.49 N ATOM 0 H HIS A 22 -1.849 -1.971 8.094 1.00 0.64 H new ATOM 0 HA HIS A 22 -4.029 -3.799 9.053 1.00 0.64 H new ATOM 0 HB2 HIS A 22 -4.707 -1.468 9.534 1.00 0.89 H new ATOM 0 HB3 HIS A 22 -4.087 -0.911 7.992 1.00 0.89 H new ATOM 0 HD1 HIS A 22 -6.290 -0.215 6.976 1.00 2.09 H new ATOM 0 HD2 HIS A 22 -6.454 -4.079 8.347 1.00 2.65 H new ATOM 0 HE1 HIS A 22 -8.435 -1.141 6.189 1.00 1.95 H new ATOM 294 N ILE A 23 -2.702 -3.247 6.191 1.00 1.06 N ATOM 295 CA ILE A 23 -2.613 -3.720 4.762 1.00 1.40 C ATOM 296 C ILE A 23 -3.987 -3.910 4.105 1.00 1.26 C ATOM 297 O ILE A 23 -4.683 -4.867 4.368 1.00 0.95 O ATOM 298 CB ILE A 23 -1.854 -5.055 4.716 1.00 1.68 C ATOM 299 CG1 ILE A 23 -2.260 -5.943 5.890 1.00 1.10 C ATOM 300 CG2 ILE A 23 -0.347 -4.768 4.818 1.00 3.50 C ATOM 301 CD1 ILE A 23 -1.534 -7.290 5.787 1.00 1.13 C ATOM 0 H ILE A 23 -1.909 -2.684 6.499 1.00 1.06 H new ATOM 0 HA ILE A 23 -2.088 -2.945 4.203 1.00 1.40 H new ATOM 0 HB ILE A 23 -2.092 -5.566 3.783 1.00 1.68 H new ATOM 0 HG12 ILE A 23 -2.011 -5.455 6.832 1.00 1.10 H new ATOM 0 HG13 ILE A 23 -3.339 -6.098 5.887 1.00 1.10 H new ATOM 0 HG21 ILE A 23 0.205 -5.707 4.787 1.00 3.50 H new ATOM 0 HG22 ILE A 23 -0.039 -4.138 3.983 1.00 3.50 H new ATOM 0 HG23 ILE A 23 -0.137 -4.255 5.756 1.00 3.50 H new ATOM 0 HD11 ILE A 23 -1.823 -7.924 6.625 1.00 1.13 H new ATOM 0 HD12 ILE A 23 -1.805 -7.779 4.851 1.00 1.13 H new ATOM 0 HD13 ILE A 23 -0.457 -7.126 5.812 1.00 1.13 H new ATOM 313 N GLU A 24 -4.322 -3.001 3.226 1.00 1.95 N ATOM 314 CA GLU A 24 -5.636 -3.089 2.525 1.00 1.91 C ATOM 315 C GLU A 24 -5.935 -4.516 2.062 1.00 1.82 C ATOM 316 O GLU A 24 -7.009 -5.031 2.296 1.00 2.28 O ATOM 317 CB GLU A 24 -5.585 -2.182 1.289 1.00 2.70 C ATOM 318 CG GLU A 24 -6.797 -1.246 1.301 1.00 2.99 C ATOM 319 CD GLU A 24 -6.685 -0.281 2.481 1.00 5.43 C ATOM 320 OE1 GLU A 24 -5.646 0.353 2.567 1.00 5.64 O ATOM 321 OE2 GLU A 24 -7.645 -0.230 3.231 1.00 7.14 O ATOM 0 H GLU A 24 -3.743 -2.203 2.964 1.00 1.95 H new ATOM 0 HA GLU A 24 -6.418 -2.782 3.220 1.00 1.91 H new ATOM 0 HB2 GLU A 24 -4.662 -1.602 1.287 1.00 2.70 H new ATOM 0 HB3 GLU A 24 -5.585 -2.785 0.381 1.00 2.70 H new ATOM 0 HG2 GLU A 24 -6.849 -0.689 0.366 1.00 2.99 H new ATOM 0 HG3 GLU A 24 -7.717 -1.826 1.378 1.00 2.99 H new ATOM 328 N SER A 25 -4.986 -5.120 1.405 1.00 2.75 N ATOM 329 CA SER A 25 -5.206 -6.510 0.920 1.00 3.19 C ATOM 330 C SER A 25 -5.499 -7.457 2.085 1.00 3.42 C ATOM 331 O SER A 25 -4.678 -7.637 2.960 1.00 4.93 O ATOM 332 CB SER A 25 -3.927 -6.973 0.213 1.00 3.91 C ATOM 333 OG SER A 25 -4.220 -6.820 -1.169 1.00 3.06 O ATOM 0 H SER A 25 -4.076 -4.716 1.184 1.00 2.75 H new ATOM 0 HA SER A 25 -6.060 -6.524 0.243 1.00 3.19 H new ATOM 0 HB2 SER A 25 -3.068 -6.370 0.508 1.00 3.91 H new ATOM 0 HB3 SER A 25 -3.689 -8.008 0.458 1.00 3.91 H new ATOM 0 HG SER A 25 -3.444 -7.096 -1.700 1.00 3.06 H new ATOM 339 N LEU A 26 -6.670 -8.042 2.069 1.00 2.62 N ATOM 340 CA LEU A 26 -7.043 -8.981 3.164 1.00 2.86 C ATOM 341 C LEU A 26 -6.632 -8.418 4.518 1.00 2.40 C ATOM 342 O LEU A 26 -5.507 -8.575 4.951 1.00 2.25 O ATOM 343 CB LEU A 26 -6.320 -10.315 2.936 1.00 3.96 C ATOM 344 CG LEU A 26 -7.287 -11.319 2.292 1.00 4.31 C ATOM 345 CD1 LEU A 26 -7.653 -10.837 0.886 1.00 3.96 C ATOM 346 CD2 LEU A 26 -6.600 -12.683 2.194 1.00 5.16 C ATOM 0 H LEU A 26 -7.379 -7.909 1.348 1.00 2.62 H new ATOM 0 HA LEU A 26 -8.124 -9.123 3.158 1.00 2.86 H new ATOM 0 HB2 LEU A 26 -5.453 -10.165 2.293 1.00 3.96 H new ATOM 0 HB3 LEU A 26 -5.950 -10.707 3.884 1.00 3.96 H new ATOM 0 HG LEU A 26 -8.190 -11.402 2.897 1.00 4.31 H new ATOM 0 HD11 LEU A 26 -8.340 -11.547 0.425 1.00 3.96 H new ATOM 0 HD12 LEU A 26 -8.131 -9.859 0.949 1.00 3.96 H new ATOM 0 HD13 LEU A 26 -6.750 -10.761 0.281 1.00 3.96 H new ATOM 0 HD21 LEU A 26 -7.281 -13.401 1.738 1.00 5.16 H new ATOM 0 HD22 LEU A 26 -5.702 -12.595 1.582 1.00 5.16 H new ATOM 0 HD23 LEU A 26 -6.327 -13.025 3.192 1.00 5.16 H new ATOM 358 N ASP A 27 -7.562 -7.784 5.167 1.00 2.61 N ATOM 359 CA ASP A 27 -7.251 -7.198 6.491 1.00 2.29 C ATOM 360 C ASP A 27 -7.186 -8.256 7.586 1.00 0.77 C ATOM 361 O ASP A 27 -8.077 -9.069 7.737 1.00 2.45 O ATOM 362 CB ASP A 27 -8.356 -6.201 6.838 1.00 3.72 C ATOM 363 CG ASP A 27 -8.361 -5.092 5.785 1.00 5.43 C ATOM 364 OD1 ASP A 27 -7.281 -4.812 5.289 1.00 6.11 O ATOM 365 OD2 ASP A 27 -9.442 -4.582 5.544 1.00 6.45 O ATOM 0 H ASP A 27 -8.518 -7.647 4.839 1.00 2.61 H new ATOM 0 HA ASP A 27 -6.274 -6.718 6.434 1.00 2.29 H new ATOM 0 HB2 ASP A 27 -9.323 -6.702 6.864 1.00 3.72 H new ATOM 0 HB3 ASP A 27 -8.188 -5.780 7.830 1.00 3.72 H new ATOM 370 N SER A 28 -6.118 -8.210 8.327 1.00 1.31 N ATOM 371 CA SER A 28 -5.929 -9.180 9.431 1.00 1.10 C ATOM 372 C SER A 28 -5.215 -8.480 10.573 1.00 1.23 C ATOM 373 O SER A 28 -5.141 -8.986 11.673 1.00 2.87 O ATOM 374 CB SER A 28 -5.048 -10.334 8.931 1.00 1.61 C ATOM 375 OG SER A 28 -4.308 -9.768 7.861 1.00 1.24 O ATOM 0 H SER A 28 -5.362 -7.535 8.212 1.00 1.31 H new ATOM 0 HA SER A 28 -6.893 -9.563 9.766 1.00 1.10 H new ATOM 0 HB2 SER A 28 -4.391 -10.703 9.718 1.00 1.61 H new ATOM 0 HB3 SER A 28 -5.650 -11.179 8.596 1.00 1.61 H new ATOM 0 HG SER A 28 -3.711 -10.446 7.481 1.00 1.24 H new ATOM 381 N TYR A 29 -4.703 -7.315 10.262 1.00 0.71 N ATOM 382 CA TYR A 29 -3.973 -6.508 11.276 1.00 0.48 C ATOM 383 C TYR A 29 -2.831 -7.304 11.894 1.00 0.42 C ATOM 384 O TYR A 29 -3.045 -8.348 12.478 1.00 0.47 O ATOM 385 CB TYR A 29 -4.951 -6.109 12.389 1.00 0.39 C ATOM 386 CG TYR A 29 -6.092 -5.263 11.815 1.00 0.44 C ATOM 387 CD1 TYR A 29 -5.847 -4.004 11.314 1.00 0.48 C ATOM 388 CD2 TYR A 29 -7.390 -5.737 11.827 1.00 0.48 C ATOM 389 CE1 TYR A 29 -6.882 -3.228 10.833 1.00 0.56 C ATOM 390 CE2 TYR A 29 -8.424 -4.961 11.345 1.00 0.54 C ATOM 391 CZ TYR A 29 -8.178 -3.700 10.844 1.00 0.59 C ATOM 392 OH TYR A 29 -9.212 -2.918 10.370 1.00 0.70 O ATOM 0 H TYR A 29 -4.763 -6.888 9.338 1.00 0.71 H new ATOM 0 HA TYR A 29 -3.559 -5.627 10.785 1.00 0.48 H new ATOM 0 HB2 TYR A 29 -5.355 -7.002 12.865 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -4.425 -5.547 13.161 1.00 0.39 H new ATOM 0 HD1 TYR A 29 -4.837 -3.621 11.297 1.00 0.48 H new ATOM 0 HD2 TYR A 29 -7.597 -6.723 12.217 1.00 0.48 H new ATOM 0 HE1 TYR A 29 -6.675 -2.242 10.444 1.00 0.56 H new ATOM 0 HE2 TYR A 29 -9.434 -5.344 11.360 1.00 0.54 H new ATOM 0 HH TYR A 29 -10.057 -3.408 10.452 1.00 0.70 H new ATOM 402 N THR A 30 -1.630 -6.807 11.762 1.00 0.38 N ATOM 403 CA THR A 30 -0.493 -7.567 12.359 1.00 0.42 C ATOM 404 C THR A 30 0.764 -6.720 12.452 1.00 0.40 C ATOM 405 O THR A 30 0.874 -5.685 11.828 1.00 0.51 O ATOM 406 CB THR A 30 -0.202 -8.775 11.472 1.00 0.53 C ATOM 407 OG1 THR A 30 1.047 -9.270 11.913 1.00 1.05 O ATOM 408 CG2 THR A 30 0.047 -8.342 10.023 1.00 0.94 C ATOM 0 H THR A 30 -1.391 -5.938 11.284 1.00 0.38 H new ATOM 0 HA THR A 30 -0.774 -7.869 13.368 1.00 0.42 H new ATOM 0 HB THR A 30 -1.033 -9.478 11.523 1.00 0.53 H new ATOM 0 HG1 THR A 30 1.294 -10.055 11.381 1.00 1.05 H new ATOM 0 HG21 THR A 30 0.252 -9.220 9.411 1.00 0.94 H new ATOM 0 HG22 THR A 30 -0.836 -7.830 9.639 1.00 0.94 H new ATOM 0 HG23 THR A 30 0.902 -7.667 9.987 1.00 0.94 H new ATOM 416 N CYS A 31 1.703 -7.209 13.214 1.00 0.39 N ATOM 417 CA CYS A 31 2.976 -6.473 13.386 1.00 0.50 C ATOM 418 C CYS A 31 4.087 -7.014 12.493 1.00 0.44 C ATOM 419 O CYS A 31 4.344 -8.200 12.462 1.00 0.99 O ATOM 420 CB CYS A 31 3.403 -6.629 14.846 1.00 0.91 C ATOM 421 SG CYS A 31 3.125 -5.216 15.944 1.00 2.05 S ATOM 0 H CYS A 31 1.638 -8.090 13.724 1.00 0.39 H new ATOM 0 HA CYS A 31 2.814 -5.431 13.110 1.00 0.50 H new ATOM 0 HB2 CYS A 31 2.877 -7.489 15.262 1.00 0.91 H new ATOM 0 HB3 CYS A 31 4.467 -6.867 14.864 1.00 0.91 H new ATOM 426 N ASN A 32 4.716 -6.125 11.771 1.00 0.40 N ATOM 427 CA ASN A 32 5.817 -6.550 10.870 1.00 0.37 C ATOM 428 C ASN A 32 7.057 -6.852 11.702 1.00 0.37 C ATOM 429 O ASN A 32 7.659 -5.944 12.241 1.00 0.53 O ATOM 430 CB ASN A 32 6.142 -5.383 9.918 1.00 0.51 C ATOM 431 CG ASN A 32 6.580 -5.943 8.565 1.00 0.76 C ATOM 432 OD1 ASN A 32 6.082 -5.555 7.525 1.00 2.25 O ATOM 433 ND2 ASN A 32 7.513 -6.851 8.534 1.00 2.40 N ATOM 0 H ASN A 32 4.513 -5.125 11.769 1.00 0.40 H new ATOM 0 HA ASN A 32 5.520 -7.436 10.309 1.00 0.37 H new ATOM 0 HB2 ASN A 32 5.267 -4.745 9.794 1.00 0.51 H new ATOM 0 HB3 ASN A 32 6.932 -4.763 10.341 1.00 0.51 H new ATOM 0 HD21 ASN A 32 7.823 -7.233 7.641 1.00 2.40 H new ATOM 0 HD22 ASN A 32 7.934 -7.180 9.403 1.00 2.40 H new ATOM 440 N CYS A 33 7.418 -8.106 11.812 1.00 0.21 N ATOM 441 CA CYS A 33 8.624 -8.428 12.622 1.00 0.28 C ATOM 442 C CYS A 33 9.838 -7.661 12.104 1.00 0.41 C ATOM 443 O CYS A 33 9.668 -6.676 11.413 1.00 0.53 O ATOM 444 CB CYS A 33 8.863 -9.941 12.600 1.00 0.19 C ATOM 445 SG CYS A 33 8.245 -10.860 14.034 1.00 0.07 S ATOM 0 H CYS A 33 6.941 -8.901 11.386 1.00 0.21 H new ATOM 0 HA CYS A 33 8.462 -8.119 13.655 1.00 0.28 H new ATOM 0 HB2 CYS A 33 8.398 -10.350 11.703 1.00 0.19 H new ATOM 0 HB3 CYS A 33 9.935 -10.119 12.513 1.00 0.19 H new ATOM 450 N VAL A 34 11.040 -8.095 12.419 1.00 0.41 N ATOM 451 CA VAL A 34 12.200 -7.317 11.903 1.00 0.55 C ATOM 452 C VAL A 34 13.361 -8.160 11.414 1.00 0.60 C ATOM 453 O VAL A 34 13.338 -9.380 11.411 1.00 0.55 O ATOM 454 CB VAL A 34 12.714 -6.405 13.015 1.00 0.69 C ATOM 455 CG1 VAL A 34 12.721 -4.958 12.529 1.00 1.07 C ATOM 456 CG2 VAL A 34 11.797 -6.512 14.236 1.00 0.54 C ATOM 0 H VAL A 34 11.256 -8.916 12.985 1.00 0.41 H new ATOM 0 HA VAL A 34 11.829 -6.764 11.040 1.00 0.55 H new ATOM 0 HB VAL A 34 13.725 -6.710 13.285 1.00 0.69 H new ATOM 0 HG11 VAL A 34 13.088 -4.309 13.324 1.00 1.07 H new ATOM 0 HG12 VAL A 34 13.372 -4.870 11.659 1.00 1.07 H new ATOM 0 HG13 VAL A 34 11.708 -4.661 12.257 1.00 1.07 H new ATOM 0 HG21 VAL A 34 12.167 -5.860 15.027 1.00 0.54 H new ATOM 0 HG22 VAL A 34 10.787 -6.210 13.960 1.00 0.54 H new ATOM 0 HG23 VAL A 34 11.783 -7.542 14.592 1.00 0.54 H new ATOM 466 N ILE A 35 14.399 -7.441 11.119 1.00 0.71 N ATOM 467 CA ILE A 35 15.626 -8.047 10.617 1.00 0.80 C ATOM 468 C ILE A 35 16.418 -8.660 11.750 1.00 0.82 C ATOM 469 O ILE A 35 17.212 -7.998 12.388 1.00 1.00 O ATOM 470 CB ILE A 35 16.422 -6.907 9.982 1.00 0.92 C ATOM 471 CG1 ILE A 35 15.832 -6.505 8.622 1.00 0.96 C ATOM 472 CG2 ILE A 35 17.877 -7.330 9.806 1.00 0.98 C ATOM 473 CD1 ILE A 35 15.893 -7.659 7.604 1.00 1.05 C ATOM 0 H ILE A 35 14.436 -6.426 11.213 1.00 0.71 H new ATOM 0 HA ILE A 35 15.413 -8.843 9.903 1.00 0.80 H new ATOM 0 HB ILE A 35 16.367 -6.044 10.645 1.00 0.92 H new ATOM 0 HG12 ILE A 35 14.796 -6.192 8.754 1.00 0.96 H new ATOM 0 HG13 ILE A 35 16.377 -5.646 8.230 1.00 0.96 H new ATOM 0 HG21 ILE A 35 18.441 -6.514 9.353 1.00 0.98 H new ATOM 0 HG22 ILE A 35 18.306 -7.571 10.779 1.00 0.98 H new ATOM 0 HG23 ILE A 35 17.925 -8.207 9.160 1.00 0.98 H new ATOM 0 HD11 ILE A 35 15.465 -7.331 6.656 1.00 1.05 H new ATOM 0 HD12 ILE A 35 16.931 -7.955 7.451 1.00 1.05 H new ATOM 0 HD13 ILE A 35 15.326 -8.509 7.983 1.00 1.05 H new ATOM 485 N GLY A 36 16.172 -9.912 11.981 1.00 0.68 N ATOM 486 CA GLY A 36 16.900 -10.601 13.066 1.00 0.68 C ATOM 487 C GLY A 36 15.979 -11.435 13.897 1.00 0.50 C ATOM 488 O GLY A 36 16.404 -12.420 14.469 1.00 0.58 O ATOM 0 H GLY A 36 15.502 -10.484 11.468 1.00 0.68 H new ATOM 0 HA2 GLY A 36 17.680 -11.232 12.639 1.00 0.68 H new ATOM 0 HA3 GLY A 36 17.396 -9.865 13.698 1.00 0.68 H new ATOM 492 N TYR A 37 14.748 -11.035 13.963 1.00 0.27 N ATOM 493 CA TYR A 37 13.826 -11.832 14.771 1.00 0.16 C ATOM 494 C TYR A 37 12.489 -12.082 14.123 1.00 0.21 C ATOM 495 O TYR A 37 11.951 -11.246 13.402 1.00 0.27 O ATOM 496 CB TYR A 37 13.733 -11.292 16.152 1.00 0.09 C ATOM 497 CG TYR A 37 13.412 -9.829 16.335 1.00 0.16 C ATOM 498 CD1 TYR A 37 13.902 -8.825 15.519 1.00 0.22 C ATOM 499 CD2 TYR A 37 12.901 -9.492 17.557 1.00 0.29 C ATOM 500 CE1 TYR A 37 13.906 -7.532 15.945 1.00 0.35 C ATOM 501 CE2 TYR A 37 12.908 -8.221 17.996 1.00 0.41 C ATOM 502 CZ TYR A 37 13.404 -7.203 17.196 1.00 0.42 C ATOM 503 OH TYR A 37 13.398 -5.893 17.633 1.00 0.56 O ATOM 0 H TYR A 37 14.356 -10.213 13.503 1.00 0.27 H new ATOM 0 HA TYR A 37 14.256 -12.831 14.843 1.00 0.16 H new ATOM 0 HB2 TYR A 37 12.973 -11.866 16.682 1.00 0.09 H new ATOM 0 HB3 TYR A 37 14.684 -11.487 16.648 1.00 0.09 H new ATOM 0 HD1 TYR A 37 14.284 -9.068 14.538 1.00 0.22 H new ATOM 0 HD2 TYR A 37 12.482 -10.264 18.185 1.00 0.29 H new ATOM 0 HE1 TYR A 37 14.302 -6.757 15.305 1.00 0.35 H new ATOM 0 HE2 TYR A 37 12.524 -7.991 18.979 1.00 0.41 H new ATOM 0 HH TYR A 37 13.009 -5.850 18.531 1.00 0.56 H new ATOM 513 N SER A 38 11.969 -13.252 14.432 1.00 0.31 N ATOM 514 CA SER A 38 10.652 -13.635 13.845 1.00 0.36 C ATOM 515 C SER A 38 9.972 -14.788 14.604 1.00 0.43 C ATOM 516 O SER A 38 10.302 -15.075 15.740 1.00 0.46 O ATOM 517 CB SER A 38 10.907 -14.052 12.388 1.00 0.41 C ATOM 518 OG SER A 38 11.087 -12.817 11.709 1.00 0.71 O ATOM 0 H SER A 38 12.394 -13.941 15.053 1.00 0.31 H new ATOM 0 HA SER A 38 9.975 -12.783 13.913 1.00 0.36 H new ATOM 0 HB2 SER A 38 11.788 -14.688 12.302 1.00 0.41 H new ATOM 0 HB3 SER A 38 10.067 -14.614 11.980 1.00 0.41 H new ATOM 0 HG SER A 38 11.021 -12.079 12.350 1.00 0.71 H new ATOM 524 N GLY A 39 9.024 -15.415 13.953 1.00 0.51 N ATOM 525 CA GLY A 39 8.288 -16.548 14.585 1.00 0.60 C ATOM 526 C GLY A 39 6.823 -16.132 14.709 1.00 0.56 C ATOM 527 O GLY A 39 6.354 -15.333 13.923 1.00 0.53 O ATOM 0 H GLY A 39 8.728 -15.187 13.004 1.00 0.51 H new ATOM 0 HA2 GLY A 39 8.380 -17.450 13.980 1.00 0.60 H new ATOM 0 HA3 GLY A 39 8.706 -16.777 15.565 1.00 0.60 H new ATOM 531 N ASP A 40 6.113 -16.670 15.663 1.00 0.55 N ATOM 532 CA ASP A 40 4.693 -16.258 15.781 1.00 0.49 C ATOM 533 C ASP A 40 4.642 -14.730 15.776 1.00 0.43 C ATOM 534 O ASP A 40 3.643 -14.127 15.441 1.00 0.42 O ATOM 535 CB ASP A 40 4.126 -16.781 17.110 1.00 0.49 C ATOM 536 CG ASP A 40 3.641 -18.221 16.921 1.00 0.62 C ATOM 537 OD1 ASP A 40 2.863 -18.416 16.000 1.00 0.83 O ATOM 538 OD2 ASP A 40 4.074 -19.045 17.711 1.00 0.64 O ATOM 0 H ASP A 40 6.443 -17.354 16.343 1.00 0.55 H new ATOM 0 HA ASP A 40 4.107 -16.661 14.955 1.00 0.49 H new ATOM 0 HB2 ASP A 40 4.891 -16.741 17.886 1.00 0.49 H new ATOM 0 HB3 ASP A 40 3.303 -16.148 17.442 1.00 0.49 H new ATOM 543 N ARG A 41 5.757 -14.152 16.152 1.00 0.40 N ATOM 544 CA ARG A 41 5.883 -12.670 16.204 1.00 0.35 C ATOM 545 C ARG A 41 7.217 -12.303 16.858 1.00 0.33 C ATOM 546 O ARG A 41 7.251 -11.797 17.961 1.00 0.49 O ATOM 547 CB ARG A 41 4.733 -12.086 17.041 1.00 0.32 C ATOM 548 CG ARG A 41 4.457 -12.968 18.268 1.00 0.35 C ATOM 549 CD ARG A 41 3.773 -12.119 19.331 1.00 0.31 C ATOM 550 NE ARG A 41 3.395 -12.993 20.480 1.00 0.34 N ATOM 551 CZ ARG A 41 2.134 -13.153 20.781 1.00 0.50 C ATOM 552 NH1 ARG A 41 1.400 -13.925 20.027 1.00 0.70 N ATOM 553 NH2 ARG A 41 1.649 -12.538 21.823 1.00 0.55 N ATOM 0 H ARG A 41 6.598 -14.658 16.429 1.00 0.40 H new ATOM 0 HA ARG A 41 5.841 -12.264 15.193 1.00 0.35 H new ATOM 0 HB2 ARG A 41 4.986 -11.076 17.362 1.00 0.32 H new ATOM 0 HB3 ARG A 41 3.833 -12.011 16.430 1.00 0.32 H new ATOM 0 HG2 ARG A 41 3.825 -13.812 17.993 1.00 0.35 H new ATOM 0 HG3 ARG A 41 5.389 -13.381 18.655 1.00 0.35 H new ATOM 0 HD2 ARG A 41 4.440 -11.325 19.665 1.00 0.31 H new ATOM 0 HD3 ARG A 41 2.887 -11.638 18.916 1.00 0.31 H new ATOM 0 HE ARG A 41 4.117 -13.462 21.027 1.00 0.34 H new ATOM 0 HH11 ARG A 41 1.813 -14.391 19.219 1.00 0.70 H new ATOM 0 HH12 ARG A 41 0.413 -14.063 20.246 1.00 0.70 H new ATOM 0 HH21 ARG A 41 2.252 -11.942 22.390 1.00 0.55 H new ATOM 0 HH22 ARG A 41 0.666 -12.653 22.071 1.00 0.55 H new ATOM 567 N CYS A 42 8.296 -12.569 16.156 1.00 0.21 N ATOM 568 CA CYS A 42 9.643 -12.254 16.714 1.00 0.23 C ATOM 569 C CYS A 42 9.723 -12.698 18.152 1.00 0.33 C ATOM 570 O CYS A 42 10.577 -12.255 18.893 1.00 0.37 O ATOM 571 CB CYS A 42 9.959 -10.770 16.567 1.00 0.18 C ATOM 572 SG CYS A 42 8.775 -9.750 15.646 1.00 0.13 S ATOM 0 H CYS A 42 8.298 -12.988 15.226 1.00 0.21 H new ATOM 0 HA CYS A 42 10.396 -12.802 16.147 1.00 0.23 H new ATOM 0 HB2 CYS A 42 10.061 -10.347 17.566 1.00 0.18 H new ATOM 0 HB3 CYS A 42 10.931 -10.679 16.081 1.00 0.18 H new ATOM 577 N GLN A 43 8.817 -13.576 18.532 1.00 0.39 N ATOM 578 CA GLN A 43 8.853 -14.057 19.922 1.00 0.51 C ATOM 579 C GLN A 43 10.270 -14.548 20.097 1.00 0.59 C ATOM 580 O GLN A 43 10.836 -14.530 21.172 1.00 0.69 O ATOM 581 CB GLN A 43 7.862 -15.213 20.090 1.00 0.59 C ATOM 582 CG GLN A 43 7.830 -16.039 18.802 1.00 2.00 C ATOM 583 CD GLN A 43 7.154 -17.381 19.086 1.00 1.98 C ATOM 584 OE1 GLN A 43 6.316 -17.495 19.957 1.00 2.31 O ATOM 585 NE2 GLN A 43 7.489 -18.421 18.374 1.00 2.00 N ATOM 0 H GLN A 43 8.079 -13.962 17.944 1.00 0.39 H new ATOM 0 HA GLN A 43 8.582 -13.294 20.651 1.00 0.51 H new ATOM 0 HB2 GLN A 43 8.156 -15.840 20.931 1.00 0.59 H new ATOM 0 HB3 GLN A 43 6.868 -14.826 20.313 1.00 0.59 H new ATOM 0 HG2 GLN A 43 7.288 -15.502 18.024 1.00 2.00 H new ATOM 0 HG3 GLN A 43 8.843 -16.199 18.432 1.00 2.00 H new ATOM 0 HE21 GLN A 43 8.192 -18.332 17.641 1.00 2.00 H new ATOM 0 HE22 GLN A 43 7.048 -19.323 18.550 1.00 2.00 H new ATOM 594 N THR A 44 10.805 -14.986 18.982 1.00 0.56 N ATOM 595 CA THR A 44 12.184 -15.486 18.972 1.00 0.65 C ATOM 596 C THR A 44 13.032 -14.277 18.641 1.00 0.52 C ATOM 597 O THR A 44 13.402 -14.041 17.490 1.00 0.44 O ATOM 598 CB THR A 44 12.359 -16.551 17.883 1.00 0.73 C ATOM 599 OG1 THR A 44 11.904 -17.761 18.462 1.00 1.41 O ATOM 600 CG2 THR A 44 13.847 -16.793 17.604 1.00 0.95 C ATOM 0 H THR A 44 10.329 -15.012 18.080 1.00 0.56 H new ATOM 0 HA THR A 44 12.458 -15.945 19.922 1.00 0.65 H new ATOM 0 HB THR A 44 11.840 -16.243 16.975 1.00 0.73 H new ATOM 0 HG1 THR A 44 11.989 -18.488 17.810 1.00 1.41 H new ATOM 0 HG21 THR A 44 13.953 -17.552 16.829 1.00 0.95 H new ATOM 0 HG22 THR A 44 14.310 -15.865 17.269 1.00 0.95 H new ATOM 0 HG23 THR A 44 14.337 -17.135 18.516 1.00 0.95 H new ATOM 608 N ARG A 45 13.220 -13.489 19.663 1.00 0.53 N ATOM 609 CA ARG A 45 14.018 -12.256 19.537 1.00 0.47 C ATOM 610 C ARG A 45 15.463 -12.553 19.824 1.00 0.53 C ATOM 611 O ARG A 45 15.814 -12.938 20.917 1.00 0.79 O ATOM 612 CB ARG A 45 13.474 -11.237 20.567 1.00 0.52 C ATOM 613 CG ARG A 45 14.442 -10.064 20.729 1.00 0.49 C ATOM 614 CD ARG A 45 13.748 -8.949 21.525 1.00 0.56 C ATOM 615 NE ARG A 45 13.788 -9.300 22.974 1.00 0.73 N ATOM 616 CZ ARG A 45 12.690 -9.678 23.571 1.00 0.88 C ATOM 617 NH1 ARG A 45 11.820 -8.770 23.924 1.00 0.75 N ATOM 618 NH2 ARG A 45 12.495 -10.951 23.790 1.00 1.56 N ATOM 0 H ARG A 45 12.843 -13.659 20.595 1.00 0.53 H new ATOM 0 HA ARG A 45 13.944 -11.853 18.527 1.00 0.47 H new ATOM 0 HB2 ARG A 45 12.500 -10.869 20.243 1.00 0.52 H new ATOM 0 HB3 ARG A 45 13.326 -11.728 21.529 1.00 0.52 H new ATOM 0 HG2 ARG A 45 15.345 -10.390 21.246 1.00 0.49 H new ATOM 0 HG3 ARG A 45 14.751 -9.693 19.752 1.00 0.49 H new ATOM 0 HD2 ARG A 45 14.247 -7.995 21.353 1.00 0.56 H new ATOM 0 HD3 ARG A 45 12.716 -8.833 21.193 1.00 0.56 H new ATOM 0 HE ARG A 45 14.664 -9.245 23.493 1.00 0.73 H new ATOM 0 HH11 ARG A 45 12.004 -7.785 23.732 1.00 0.75 H new ATOM 0 HH12 ARG A 45 10.956 -9.046 24.391 1.00 0.75 H new ATOM 0 HH21 ARG A 45 13.195 -11.632 23.496 1.00 1.56 H new ATOM 0 HH22 ARG A 45 11.643 -11.264 24.255 1.00 1.56 H new ATOM 632 N ASP A 46 16.274 -12.418 18.817 1.00 0.28 N ATOM 633 CA ASP A 46 17.701 -12.692 19.027 1.00 0.32 C ATOM 634 C ASP A 46 18.310 -11.553 19.836 1.00 0.44 C ATOM 635 O ASP A 46 19.155 -10.836 19.350 1.00 0.75 O ATOM 636 CB ASP A 46 18.398 -12.792 17.663 1.00 0.18 C ATOM 637 CG ASP A 46 18.203 -14.196 17.086 1.00 0.59 C ATOM 638 OD1 ASP A 46 18.745 -15.108 17.688 1.00 1.05 O ATOM 639 OD2 ASP A 46 17.524 -14.275 16.074 1.00 0.67 O ATOM 0 H ASP A 46 16.008 -12.134 17.874 1.00 0.28 H new ATOM 0 HA ASP A 46 17.829 -13.630 19.568 1.00 0.32 H new ATOM 0 HB2 ASP A 46 17.990 -12.048 16.980 1.00 0.18 H new ATOM 0 HB3 ASP A 46 19.461 -12.577 17.770 1.00 0.18 H new ATOM 644 N LEU A 47 17.844 -11.444 21.059 1.00 0.44 N ATOM 645 CA LEU A 47 18.310 -10.387 22.011 1.00 0.57 C ATOM 646 C LEU A 47 19.247 -9.363 21.400 1.00 0.67 C ATOM 647 O LEU A 47 20.343 -9.666 20.973 1.00 2.08 O ATOM 648 CB LEU A 47 19.015 -11.030 23.218 1.00 0.60 C ATOM 649 CG LEU A 47 19.163 -12.544 23.020 1.00 0.95 C ATOM 650 CD1 LEU A 47 20.101 -13.090 24.104 1.00 1.58 C ATOM 651 CD2 LEU A 47 17.791 -13.214 23.161 1.00 2.03 C ATOM 0 H LEU A 47 17.136 -12.067 21.447 1.00 0.44 H new ATOM 0 HA LEU A 47 17.406 -9.857 22.312 1.00 0.57 H new ATOM 0 HB2 LEU A 47 19.998 -10.579 23.353 1.00 0.60 H new ATOM 0 HB3 LEU A 47 18.445 -10.831 24.126 1.00 0.60 H new ATOM 0 HG LEU A 47 19.568 -12.751 22.030 1.00 0.95 H new ATOM 0 HD11 LEU A 47 20.217 -14.166 23.977 1.00 1.58 H new ATOM 0 HD12 LEU A 47 21.075 -12.608 24.019 1.00 1.58 H new ATOM 0 HD13 LEU A 47 19.679 -12.884 25.088 1.00 1.58 H new ATOM 0 HD21 LEU A 47 17.895 -14.290 23.020 1.00 2.03 H new ATOM 0 HD22 LEU A 47 17.389 -13.015 24.155 1.00 2.03 H new ATOM 0 HD23 LEU A 47 17.112 -12.814 22.408 1.00 2.03 H new ATOM 663 N ARG A 48 18.761 -8.158 21.445 1.00 1.34 N ATOM 664 CA ARG A 48 19.480 -6.973 20.911 1.00 1.31 C ATOM 665 C ARG A 48 20.717 -7.318 20.105 1.00 1.10 C ATOM 666 O ARG A 48 21.709 -7.800 20.618 1.00 1.10 O ATOM 667 CB ARG A 48 19.834 -6.056 22.083 1.00 1.51 C ATOM 668 CG ARG A 48 18.568 -5.293 22.509 1.00 1.83 C ATOM 669 CD ARG A 48 17.527 -6.264 23.082 1.00 2.03 C ATOM 670 NE ARG A 48 16.560 -5.499 23.921 1.00 2.46 N ATOM 671 CZ ARG A 48 16.643 -5.557 25.223 1.00 2.44 C ATOM 672 NH1 ARG A 48 17.436 -4.730 25.842 1.00 3.80 N ATOM 673 NH2 ARG A 48 15.907 -6.424 25.864 1.00 1.50 N ATOM 0 H ARG A 48 17.851 -7.938 21.850 1.00 1.34 H new ATOM 0 HA ARG A 48 18.815 -6.470 20.209 1.00 1.31 H new ATOM 0 HB2 ARG A 48 20.222 -6.641 22.917 1.00 1.51 H new ATOM 0 HB3 ARG A 48 20.618 -5.356 21.793 1.00 1.51 H new ATOM 0 HG2 ARG A 48 18.823 -4.541 23.255 1.00 1.83 H new ATOM 0 HG3 ARG A 48 18.149 -4.764 21.653 1.00 1.83 H new ATOM 0 HD2 ARG A 48 17.003 -6.774 22.274 1.00 2.03 H new ATOM 0 HD3 ARG A 48 18.018 -7.033 23.679 1.00 2.03 H new ATOM 0 HE ARG A 48 15.836 -4.932 23.479 1.00 2.46 H new ATOM 0 HH11 ARG A 48 17.980 -4.051 25.310 1.00 3.80 H new ATOM 0 HH12 ARG A 48 17.513 -4.762 26.859 1.00 3.80 H new ATOM 0 HH21 ARG A 48 15.281 -7.042 25.348 1.00 1.50 H new ATOM 0 HH22 ARG A 48 15.958 -6.484 26.881 1.00 1.50 H new ATOM 687 N TRP A 49 20.618 -7.026 18.842 1.00 1.01 N ATOM 688 CA TRP A 49 21.738 -7.303 17.915 1.00 0.81 C ATOM 689 C TRP A 49 21.606 -6.458 16.654 1.00 0.92 C ATOM 690 O TRP A 49 22.571 -5.979 16.096 1.00 0.95 O ATOM 691 CB TRP A 49 21.663 -8.806 17.532 1.00 0.54 C ATOM 692 CG TRP A 49 20.708 -9.090 16.329 1.00 0.46 C ATOM 693 CD1 TRP A 49 19.473 -9.677 16.404 1.00 0.36 C ATOM 694 CD2 TRP A 49 21.063 -9.000 15.032 1.00 0.57 C ATOM 695 NE1 TRP A 49 19.169 -9.930 15.136 1.00 0.46 N ATOM 696 CE2 TRP A 49 20.085 -9.543 14.218 1.00 0.64 C ATOM 697 CE3 TRP A 49 22.189 -8.455 14.457 1.00 0.69 C ATOM 698 CZ2 TRP A 49 20.247 -9.543 12.842 1.00 0.88 C ATOM 699 CZ3 TRP A 49 22.350 -8.454 13.085 1.00 0.88 C ATOM 700 CH2 TRP A 49 21.376 -8.998 12.278 1.00 0.99 C ATOM 0 H TRP A 49 19.797 -6.602 18.410 1.00 1.01 H new ATOM 0 HA TRP A 49 22.688 -7.062 18.392 1.00 0.81 H new ATOM 0 HB2 TRP A 49 22.663 -9.161 17.284 1.00 0.54 H new ATOM 0 HB3 TRP A 49 21.327 -9.378 18.397 1.00 0.54 H new ATOM 0 HD1 TRP A 49 18.885 -9.885 17.286 1.00 0.36 H new ATOM 0 HE1 TRP A 49 18.297 -10.388 14.870 1.00 0.46 H new ATOM 0 HE3 TRP A 49 22.954 -8.024 15.085 1.00 0.69 H new ATOM 0 HZ2 TRP A 49 19.484 -9.973 12.210 1.00 0.88 H new ATOM 0 HZ3 TRP A 49 23.239 -8.027 12.646 1.00 0.88 H new ATOM 0 HH2 TRP A 49 21.499 -8.997 11.205 1.00 0.99 H new