USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 2 THR OG1 : rot -164:sc= 0.845 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.925 K(o=0.92,f=-0.16) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.327 USER MOD Single : A 28 THR OG1 : rot 84:sc= 1.22 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -87:sc= 1.08 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -4.09! C(o=-4.1!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -4.525 -3.804 2.546 1.00 0.00 N ATOM 17 CA THR A 2 -3.753 -3.312 1.369 1.00 0.00 C ATOM 18 C THR A 2 -2.663 -4.319 0.990 1.00 0.00 C ATOM 19 O THR A 2 -2.312 -5.189 1.763 1.00 0.00 O ATOM 20 CB THR A 2 -3.131 -1.992 1.827 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.984 -1.376 2.782 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.953 -1.065 0.624 1.00 0.00 C ATOM 0 HA THR A 2 -4.382 -3.182 0.488 1.00 0.00 H new ATOM 0 HB THR A 2 -2.158 -2.185 2.279 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.732 -0.435 2.886 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.510 -0.125 0.952 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.298 -1.539 -0.107 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.924 -0.869 0.169 1.00 0.00 H new ATOM 30 N CYS A 3 -2.127 -4.207 -0.194 1.00 0.00 N ATOM 31 CA CYS A 3 -1.060 -5.155 -0.626 1.00 0.00 C ATOM 32 C CYS A 3 -0.178 -4.498 -1.693 1.00 0.00 C ATOM 33 O CYS A 3 -0.663 -3.977 -2.678 1.00 0.00 O ATOM 34 CB CYS A 3 -1.807 -6.354 -1.211 1.00 0.00 C ATOM 35 SG CYS A 3 -2.019 -7.619 0.068 1.00 0.00 S ATOM 0 H CYS A 3 -2.382 -3.499 -0.883 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.406 -5.447 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.779 -6.040 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.253 -6.765 -2.055 1.00 0.00 H new ATOM 40 N CYS A 4 1.112 -4.515 -1.503 1.00 0.00 N ATOM 41 CA CYS A 4 2.021 -3.888 -2.505 1.00 0.00 C ATOM 42 C CYS A 4 2.909 -4.952 -3.157 1.00 0.00 C ATOM 43 O CYS A 4 3.038 -6.049 -2.651 1.00 0.00 O ATOM 44 CB CYS A 4 2.865 -2.896 -1.705 1.00 0.00 C ATOM 45 SG CYS A 4 1.775 -1.742 -0.835 1.00 0.00 S ATOM 0 H CYS A 4 1.577 -4.935 -0.698 1.00 0.00 H new ATOM 0 HA CYS A 4 1.474 -3.400 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.493 -3.429 -0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.533 -2.350 -2.371 1.00 0.00 H new ATOM 50 N PRO A 5 3.490 -4.587 -4.268 1.00 0.00 N ATOM 51 CA PRO A 5 4.373 -5.518 -5.010 1.00 0.00 C ATOM 52 C PRO A 5 5.731 -5.647 -4.316 1.00 0.00 C ATOM 53 O PRO A 5 5.912 -6.448 -3.420 1.00 0.00 O ATOM 54 CB PRO A 5 4.537 -4.847 -6.369 1.00 0.00 C ATOM 55 CG PRO A 5 4.300 -3.391 -6.118 1.00 0.00 C ATOM 56 CD PRO A 5 3.376 -3.284 -4.932 1.00 0.00 C ATOM 0 HA PRO A 5 3.964 -6.526 -5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.533 -5.019 -6.776 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.824 -5.243 -7.092 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.241 -2.877 -5.920 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.857 -2.917 -6.994 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.672 -2.472 -4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.351 -3.084 -5.243 1.00 0.00 H new ATOM 64 N SER A 6 6.685 -4.866 -4.735 1.00 0.00 N ATOM 65 CA SER A 6 8.040 -4.937 -4.115 1.00 0.00 C ATOM 66 C SER A 6 7.994 -4.452 -2.664 1.00 0.00 C ATOM 67 O SER A 6 7.209 -3.594 -2.310 1.00 0.00 O ATOM 68 CB SER A 6 8.910 -4.009 -4.963 1.00 0.00 C ATOM 69 OG SER A 6 10.225 -4.545 -5.046 1.00 0.00 O ATOM 0 H SER A 6 6.587 -4.179 -5.482 1.00 0.00 H new ATOM 0 HA SER A 6 8.427 -5.956 -4.092 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.484 -3.903 -5.961 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.938 -3.013 -4.521 1.00 0.00 H new ATOM 0 HG SER A 6 10.786 -3.954 -5.590 1.00 0.00 H new ATOM 75 N ILE A 7 8.833 -4.993 -1.823 1.00 0.00 N ATOM 76 CA ILE A 7 8.840 -4.562 -0.396 1.00 0.00 C ATOM 77 C ILE A 7 9.149 -3.066 -0.300 1.00 0.00 C ATOM 78 O ILE A 7 8.494 -2.332 0.413 1.00 0.00 O ATOM 79 CB ILE A 7 9.947 -5.388 0.261 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.445 -6.814 0.496 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.330 -4.758 1.602 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.570 -7.660 1.094 1.00 0.00 C ATOM 0 H ILE A 7 9.513 -5.714 -2.062 1.00 0.00 H new ATOM 0 HA ILE A 7 7.877 -4.717 0.090 1.00 0.00 H new ATOM 0 HB ILE A 7 10.819 -5.409 -0.392 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.588 -6.803 1.169 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.107 -7.251 -0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.119 -5.348 2.069 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.686 -3.741 1.438 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.458 -4.736 2.256 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.212 -8.676 1.261 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.414 -7.682 0.405 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.887 -7.226 2.042 1.00 0.00 H new ATOM 94 N VAL A 8 10.139 -2.606 -1.016 1.00 0.00 N ATOM 95 CA VAL A 8 10.482 -1.156 -0.965 1.00 0.00 C ATOM 96 C VAL A 8 9.217 -0.317 -1.163 1.00 0.00 C ATOM 97 O VAL A 8 8.989 0.655 -0.472 1.00 0.00 O ATOM 98 CB VAL A 8 11.459 -0.935 -2.120 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.814 0.551 -2.212 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.732 -1.748 -1.873 1.00 0.00 C ATOM 0 H VAL A 8 10.724 -3.170 -1.633 1.00 0.00 H new ATOM 0 HA VAL A 8 10.916 -0.865 -0.009 1.00 0.00 H new ATOM 0 HB VAL A 8 10.996 -1.256 -3.053 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.511 0.708 -3.035 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.908 1.131 -2.387 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.277 0.873 -1.279 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.429 -1.591 -2.696 1.00 0.00 H new ATOM 0 HG22 VAL A 8 13.194 -1.426 -0.940 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.481 -2.807 -1.807 1.00 0.00 H new ATOM 110 N ALA A 9 8.390 -0.691 -2.103 1.00 0.00 N ATOM 111 CA ALA A 9 7.138 0.080 -2.344 1.00 0.00 C ATOM 112 C ALA A 9 6.272 0.081 -1.081 1.00 0.00 C ATOM 113 O ALA A 9 5.643 1.065 -0.746 1.00 0.00 O ATOM 114 CB ALA A 9 6.431 -0.661 -3.480 1.00 0.00 C ATOM 0 H ALA A 9 8.528 -1.497 -2.713 1.00 0.00 H new ATOM 0 HA ALA A 9 7.333 1.122 -2.598 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.496 -0.154 -3.719 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.072 -0.673 -4.361 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.220 -1.685 -3.171 1.00 0.00 H new ATOM 120 N ARG A 10 6.237 -1.017 -0.376 1.00 0.00 N ATOM 121 CA ARG A 10 5.416 -1.080 0.867 1.00 0.00 C ATOM 122 C ARG A 10 5.915 -0.047 1.880 1.00 0.00 C ATOM 123 O ARG A 10 5.168 0.790 2.347 1.00 0.00 O ATOM 124 CB ARG A 10 5.617 -2.498 1.404 1.00 0.00 C ATOM 125 CG ARG A 10 4.503 -2.830 2.398 1.00 0.00 C ATOM 126 CD ARG A 10 5.025 -3.824 3.438 1.00 0.00 C ATOM 127 NE ARG A 10 5.208 -5.099 2.693 1.00 0.00 N ATOM 128 CZ ARG A 10 4.719 -6.211 3.172 1.00 0.00 C ATOM 129 NH1 ARG A 10 3.493 -6.559 2.893 1.00 0.00 N ATOM 130 NH2 ARG A 10 5.459 -6.975 3.928 1.00 0.00 N ATOM 0 H ARG A 10 6.741 -1.873 -0.607 1.00 0.00 H new ATOM 0 HA ARG A 10 4.365 -0.861 0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.611 -3.214 0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.589 -2.580 1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.157 -1.921 2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.647 -3.253 1.873 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.964 -3.483 3.874 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.318 -3.944 4.259 1.00 0.00 H new ATOM 0 HE ARG A 10 5.715 -5.104 1.808 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.916 -5.962 2.300 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.112 -7.428 3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.418 -6.703 4.144 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.078 -7.844 4.303 1.00 0.00 H new ATOM 144 N SER A 11 7.174 -0.098 2.221 1.00 0.00 N ATOM 145 CA SER A 11 7.720 0.884 3.203 1.00 0.00 C ATOM 146 C SER A 11 7.236 2.295 2.857 1.00 0.00 C ATOM 147 O SER A 11 6.576 2.945 3.642 1.00 0.00 O ATOM 148 CB SER A 11 9.237 0.785 3.056 1.00 0.00 C ATOM 149 OG SER A 11 9.745 -0.116 4.033 1.00 0.00 O ATOM 0 H SER A 11 7.847 -0.775 1.863 1.00 0.00 H new ATOM 0 HA SER A 11 7.396 0.677 4.223 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.495 0.438 2.055 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.691 1.768 3.180 1.00 0.00 H new ATOM 0 HG SER A 11 10.718 -0.184 3.941 1.00 0.00 H new ATOM 155 N ASN A 12 7.561 2.771 1.687 1.00 0.00 N ATOM 156 CA ASN A 12 7.120 4.138 1.288 1.00 0.00 C ATOM 157 C ASN A 12 5.609 4.281 1.482 1.00 0.00 C ATOM 158 O ASN A 12 5.091 5.372 1.623 1.00 0.00 O ATOM 159 CB ASN A 12 7.481 4.256 -0.193 1.00 0.00 C ATOM 160 CG ASN A 12 9.000 4.341 -0.343 1.00 0.00 C ATOM 161 OD1 ASN A 12 9.571 5.409 -0.261 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.683 3.250 -0.561 1.00 0.00 N ATOM 0 H ASN A 12 8.113 2.272 0.989 1.00 0.00 H new ATOM 0 HA ASN A 12 7.595 4.916 1.886 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.099 3.395 -0.741 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.012 5.141 -0.623 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.697 3.295 -0.662 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.203 2.353 -0.630 1.00 0.00 H new ATOM 169 N PHE A 13 4.897 3.188 1.490 1.00 0.00 N ATOM 170 CA PHE A 13 3.420 3.262 1.674 1.00 0.00 C ATOM 171 C PHE A 13 3.079 3.540 3.140 1.00 0.00 C ATOM 172 O PHE A 13 2.080 4.157 3.448 1.00 0.00 O ATOM 173 CB PHE A 13 2.896 1.888 1.254 1.00 0.00 C ATOM 174 CG PHE A 13 1.401 1.965 1.061 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.859 2.898 0.169 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.558 1.106 1.775 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.527 2.973 -0.008 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.829 1.182 1.598 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.371 2.115 0.706 1.00 0.00 C ATOM 0 H PHE A 13 5.274 2.247 1.377 1.00 0.00 H new ATOM 0 HA PHE A 13 2.974 4.065 1.087 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.378 1.569 0.330 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.139 1.145 2.014 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.511 3.560 -0.382 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.977 0.385 2.462 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.945 3.693 -0.696 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.481 0.521 2.150 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.441 2.173 0.569 1.00 0.00 H new ATOM 189 N ASN A 14 3.907 3.095 4.047 1.00 0.00 N ATOM 190 CA ASN A 14 3.631 3.343 5.490 1.00 0.00 C ATOM 191 C ASN A 14 3.922 4.806 5.817 1.00 0.00 C ATOM 192 O ASN A 14 3.300 5.405 6.671 1.00 0.00 O ATOM 193 CB ASN A 14 4.591 2.422 6.244 1.00 0.00 C ATOM 194 CG ASN A 14 3.879 1.112 6.589 1.00 0.00 C ATOM 195 OD1 ASN A 14 3.269 0.997 7.633 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.933 0.115 5.750 1.00 0.00 N ATOM 0 H ASN A 14 4.760 2.572 3.851 1.00 0.00 H new ATOM 0 HA ASN A 14 2.593 3.147 5.760 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.471 2.220 5.634 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.939 2.909 7.155 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.463 -0.763 5.970 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.446 0.213 4.874 1.00 0.00 H new ATOM 203 N VAL A 15 4.865 5.383 5.129 1.00 0.00 N ATOM 204 CA VAL A 15 5.212 6.809 5.373 1.00 0.00 C ATOM 205 C VAL A 15 4.062 7.706 4.892 1.00 0.00 C ATOM 206 O VAL A 15 3.706 8.677 5.529 1.00 0.00 O ATOM 207 CB VAL A 15 6.499 7.021 4.551 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.334 8.156 3.534 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.652 7.357 5.499 1.00 0.00 C ATOM 0 H VAL A 15 5.415 4.924 4.402 1.00 0.00 H new ATOM 0 HA VAL A 15 5.365 7.055 6.424 1.00 0.00 H new ATOM 0 HB VAL A 15 6.710 6.102 4.004 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.260 8.278 2.972 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.522 7.915 2.848 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.103 9.083 4.058 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.565 7.508 4.923 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.416 8.267 6.050 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.798 6.535 6.200 1.00 0.00 H new ATOM 219 N CYS A 16 3.492 7.383 3.765 1.00 0.00 N ATOM 220 CA CYS A 16 2.374 8.210 3.225 1.00 0.00 C ATOM 221 C CYS A 16 1.121 8.077 4.098 1.00 0.00 C ATOM 222 O CYS A 16 0.341 9.001 4.219 1.00 0.00 O ATOM 223 CB CYS A 16 2.109 7.647 1.829 1.00 0.00 C ATOM 224 SG CYS A 16 0.890 8.682 0.984 1.00 0.00 S ATOM 0 H CYS A 16 3.752 6.580 3.192 1.00 0.00 H new ATOM 0 HA CYS A 16 2.627 9.270 3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.036 7.616 1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.744 6.622 1.901 1.00 0.00 H new ATOM 229 N ARG A 17 0.912 6.936 4.698 1.00 0.00 N ATOM 230 CA ARG A 17 -0.302 6.758 5.548 1.00 0.00 C ATOM 231 C ARG A 17 -0.052 7.280 6.966 1.00 0.00 C ATOM 232 O ARG A 17 -0.921 7.236 7.813 1.00 0.00 O ATOM 233 CB ARG A 17 -0.560 5.251 5.569 1.00 0.00 C ATOM 234 CG ARG A 17 -2.049 4.987 5.332 1.00 0.00 C ATOM 235 CD ARG A 17 -2.265 3.504 5.024 1.00 0.00 C ATOM 236 NE ARG A 17 -2.063 2.809 6.326 1.00 0.00 N ATOM 237 CZ ARG A 17 -1.274 1.773 6.396 1.00 0.00 C ATOM 238 NH1 ARG A 17 -1.203 0.936 5.396 1.00 0.00 N ATOM 239 NH2 ARG A 17 -0.555 1.571 7.467 1.00 0.00 N ATOM 0 H ARG A 17 1.525 6.123 4.637 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.155 7.313 5.157 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.035 4.758 4.800 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.253 4.832 6.527 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.624 5.273 6.213 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.409 5.597 4.504 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.266 3.324 4.631 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.559 3.149 4.273 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.542 3.143 7.162 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.765 1.092 4.559 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.586 0.126 5.452 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.610 2.224 8.249 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.062 0.761 7.522 1.00 0.00 H new ATOM 253 N LEU A 18 1.125 7.778 7.233 1.00 0.00 N ATOM 254 CA LEU A 18 1.413 8.303 8.599 1.00 0.00 C ATOM 255 C LEU A 18 0.641 9.611 8.839 1.00 0.00 C ATOM 256 O LEU A 18 -0.007 9.763 9.854 1.00 0.00 O ATOM 257 CB LEU A 18 2.927 8.535 8.632 1.00 0.00 C ATOM 258 CG LEU A 18 3.275 9.544 9.731 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.536 9.089 10.468 1.00 0.00 C ATOM 260 CD2 LEU A 18 3.521 10.917 9.101 1.00 0.00 C ATOM 0 H LEU A 18 1.896 7.844 6.568 1.00 0.00 H new ATOM 0 HA LEU A 18 1.102 7.613 9.383 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.444 7.593 8.814 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.268 8.905 7.665 1.00 0.00 H new ATOM 0 HG LEU A 18 2.448 9.608 10.438 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.781 9.809 11.249 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.362 8.111 10.917 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.365 9.022 9.763 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.769 11.636 9.882 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.348 10.850 8.394 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.622 11.244 8.578 1.00 0.00 H new ATOM 272 N PRO A 19 0.734 10.517 7.895 1.00 0.00 N ATOM 273 CA PRO A 19 0.028 11.813 8.026 1.00 0.00 C ATOM 274 C PRO A 19 -1.474 11.620 7.793 1.00 0.00 C ATOM 275 O PRO A 19 -2.007 10.543 7.972 1.00 0.00 O ATOM 276 CB PRO A 19 0.653 12.676 6.930 1.00 0.00 C ATOM 277 CG PRO A 19 1.161 11.707 5.914 1.00 0.00 C ATOM 278 CD PRO A 19 1.491 10.429 6.639 1.00 0.00 C ATOM 0 HA PRO A 19 0.126 12.263 9.014 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.081 13.354 6.495 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.461 13.292 7.326 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.410 11.529 5.144 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.044 12.103 5.413 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.197 9.555 6.058 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.561 10.343 6.825 1.00 0.00 H new ATOM 286 N GLY A 20 -2.161 12.655 7.397 1.00 0.00 N ATOM 287 CA GLY A 20 -3.628 12.530 7.156 1.00 0.00 C ATOM 288 C GLY A 20 -3.883 12.232 5.677 1.00 0.00 C ATOM 289 O GLY A 20 -4.642 12.914 5.019 1.00 0.00 O ATOM 0 H GLY A 20 -1.771 13.583 7.229 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.041 11.733 7.774 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.134 13.452 7.444 1.00 0.00 H new ATOM 293 N THR A 21 -3.257 11.216 5.149 1.00 0.00 N ATOM 294 CA THR A 21 -3.468 10.877 3.712 1.00 0.00 C ATOM 295 C THR A 21 -4.183 9.529 3.585 1.00 0.00 C ATOM 296 O THR A 21 -3.840 8.577 4.256 1.00 0.00 O ATOM 297 CB THR A 21 -2.060 10.797 3.116 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.305 11.924 3.541 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.150 10.788 1.589 1.00 0.00 C ATOM 0 H THR A 21 -2.610 10.607 5.649 1.00 0.00 H new ATOM 0 HA THR A 21 -4.088 11.613 3.200 1.00 0.00 H new ATOM 0 HB THR A 21 -1.572 9.883 3.454 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.402 11.875 3.162 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.147 10.731 1.166 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.731 9.925 1.264 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.636 11.702 1.248 1.00 0.00 H new ATOM 307 N PRO A 22 -5.163 9.496 2.721 1.00 0.00 N ATOM 308 CA PRO A 22 -5.942 8.254 2.499 1.00 0.00 C ATOM 309 C PRO A 22 -5.115 7.236 1.707 1.00 0.00 C ATOM 310 O PRO A 22 -4.173 7.582 1.023 1.00 0.00 O ATOM 311 CB PRO A 22 -7.146 8.725 1.687 1.00 0.00 C ATOM 312 CG PRO A 22 -6.689 9.975 1.004 1.00 0.00 C ATOM 313 CD PRO A 22 -5.634 10.602 1.880 1.00 0.00 C ATOM 0 HA PRO A 22 -6.227 7.757 3.426 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.453 7.970 0.963 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.004 8.918 2.330 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.285 9.748 0.017 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.524 10.660 0.857 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.823 11.025 1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.045 11.413 2.481 1.00 0.00 H new ATOM 321 N GLU A 23 -5.464 5.981 1.796 1.00 0.00 N ATOM 322 CA GLU A 23 -4.702 4.936 1.052 1.00 0.00 C ATOM 323 C GLU A 23 -4.770 5.200 -0.456 1.00 0.00 C ATOM 324 O GLU A 23 -3.826 4.960 -1.182 1.00 0.00 O ATOM 325 CB GLU A 23 -5.403 3.622 1.396 1.00 0.00 C ATOM 326 CG GLU A 23 -4.368 2.589 1.844 1.00 0.00 C ATOM 327 CD GLU A 23 -4.872 1.872 3.097 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.051 1.988 3.389 1.00 0.00 O ATOM 329 OE2 GLU A 23 -4.070 1.218 3.745 1.00 0.00 O ATOM 0 H GLU A 23 -6.245 5.633 2.352 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.646 4.922 1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.135 3.785 2.187 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.949 3.252 0.528 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.190 1.868 1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.416 3.078 2.050 1.00 0.00 H new ATOM 336 N ALA A 24 -5.885 5.685 -0.930 1.00 0.00 N ATOM 337 CA ALA A 24 -6.022 5.958 -2.391 1.00 0.00 C ATOM 338 C ALA A 24 -4.949 6.946 -2.858 1.00 0.00 C ATOM 339 O ALA A 24 -4.343 6.771 -3.897 1.00 0.00 O ATOM 340 CB ALA A 24 -7.415 6.568 -2.549 1.00 0.00 C ATOM 0 H ALA A 24 -6.708 5.905 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.898 5.055 -2.989 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.594 6.798 -3.599 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.165 5.858 -2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.480 7.483 -1.961 1.00 0.00 H new ATOM 346 N LEU A 25 -4.710 7.984 -2.105 1.00 0.00 N ATOM 347 CA LEU A 25 -3.680 8.980 -2.515 1.00 0.00 C ATOM 348 C LEU A 25 -2.287 8.348 -2.479 1.00 0.00 C ATOM 349 O LEU A 25 -1.433 8.660 -3.286 1.00 0.00 O ATOM 350 CB LEU A 25 -3.790 10.101 -1.482 1.00 0.00 C ATOM 351 CG LEU A 25 -3.867 11.450 -2.199 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.339 12.525 -1.218 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.483 11.822 -2.735 1.00 0.00 C ATOM 0 H LEU A 25 -5.183 8.186 -1.224 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.834 9.343 -3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.676 9.955 -0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.929 10.081 -0.814 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.572 11.380 -3.027 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.394 13.486 -1.730 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.325 12.261 -0.836 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.635 12.595 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.537 12.783 -3.246 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.778 11.891 -1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.146 11.057 -3.435 1.00 0.00 H new ATOM 365 N CYS A 26 -2.050 7.459 -1.554 1.00 0.00 N ATOM 366 CA CYS A 26 -0.710 6.808 -1.472 1.00 0.00 C ATOM 367 C CYS A 26 -0.619 5.664 -2.485 1.00 0.00 C ATOM 368 O CYS A 26 0.339 5.549 -3.224 1.00 0.00 O ATOM 369 CB CYS A 26 -0.615 6.273 -0.045 1.00 0.00 C ATOM 370 SG CYS A 26 -0.831 7.636 1.126 1.00 0.00 S ATOM 0 H CYS A 26 -2.725 7.155 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 26 0.101 7.499 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.378 5.512 0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.352 5.794 0.112 1.00 0.00 H new ATOM 375 N ALA A 27 -1.611 4.815 -2.526 1.00 0.00 N ATOM 376 CA ALA A 27 -1.580 3.681 -3.491 1.00 0.00 C ATOM 377 C ALA A 27 -1.251 4.194 -4.896 1.00 0.00 C ATOM 378 O ALA A 27 -0.686 3.488 -5.708 1.00 0.00 O ATOM 379 CB ALA A 27 -2.989 3.090 -3.453 1.00 0.00 C ATOM 0 H ALA A 27 -2.440 4.859 -1.933 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.821 2.941 -3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.048 2.246 -4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.214 2.751 -2.442 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.711 3.851 -3.750 1.00 0.00 H new ATOM 385 N THR A 28 -1.597 5.417 -5.188 1.00 0.00 N ATOM 386 CA THR A 28 -1.302 5.973 -6.540 1.00 0.00 C ATOM 387 C THR A 28 0.116 6.550 -6.578 1.00 0.00 C ATOM 388 O THR A 28 0.817 6.434 -7.564 1.00 0.00 O ATOM 389 CB THR A 28 -2.335 7.081 -6.750 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.625 6.594 -6.402 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.328 7.516 -8.216 1.00 0.00 C ATOM 0 H THR A 28 -2.071 6.056 -4.550 1.00 0.00 H new ATOM 0 HA THR A 28 -1.357 5.212 -7.318 1.00 0.00 H new ATOM 0 HB THR A 28 -2.087 7.935 -6.120 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.753 6.671 -5.434 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.065 8.306 -8.365 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.338 7.888 -8.480 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.576 6.664 -8.849 1.00 0.00 H new ATOM 399 N TYR A 29 0.544 7.172 -5.514 1.00 0.00 N ATOM 400 CA TYR A 29 1.917 7.755 -5.493 1.00 0.00 C ATOM 401 C TYR A 29 2.962 6.643 -5.364 1.00 0.00 C ATOM 402 O TYR A 29 4.121 6.829 -5.677 1.00 0.00 O ATOM 403 CB TYR A 29 1.947 8.662 -4.260 1.00 0.00 C ATOM 404 CG TYR A 29 2.653 9.956 -4.595 1.00 0.00 C ATOM 405 CD1 TYR A 29 2.372 11.116 -3.863 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.590 9.997 -5.637 1.00 0.00 C ATOM 407 CE1 TYR A 29 3.025 12.315 -4.170 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.243 11.197 -5.944 1.00 0.00 C ATOM 409 CZ TYR A 29 3.960 12.355 -5.211 1.00 0.00 C ATOM 410 OH TYR A 29 4.604 13.538 -5.513 1.00 0.00 O ATOM 0 H TYR A 29 0.004 7.302 -4.659 1.00 0.00 H new ATOM 0 HA TYR A 29 2.145 8.303 -6.407 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.931 8.868 -3.923 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.459 8.159 -3.439 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.650 11.085 -3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.808 9.103 -6.203 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.808 13.209 -3.604 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.965 11.229 -6.746 1.00 0.00 H new ATOM 0 HH TYR A 29 5.221 13.393 -6.260 1.00 0.00 H new ATOM 420 N THR A 30 2.562 5.489 -4.904 1.00 0.00 N ATOM 421 CA THR A 30 3.533 4.368 -4.754 1.00 0.00 C ATOM 422 C THR A 30 3.209 3.249 -5.748 1.00 0.00 C ATOM 423 O THR A 30 4.022 2.881 -6.571 1.00 0.00 O ATOM 424 CB THR A 30 3.353 3.876 -3.317 1.00 0.00 C ATOM 425 OG1 THR A 30 1.968 3.738 -3.036 1.00 0.00 O ATOM 426 CG2 THR A 30 3.976 4.881 -2.349 1.00 0.00 C ATOM 0 H THR A 30 1.605 5.274 -4.626 1.00 0.00 H new ATOM 0 HA THR A 30 4.558 4.682 -4.952 1.00 0.00 H new ATOM 0 HB THR A 30 3.845 2.911 -3.199 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.613 4.592 -2.713 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.847 4.529 -1.326 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.039 4.984 -2.566 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.487 5.848 -2.464 1.00 0.00 H new ATOM 434 N GLY A 31 2.025 2.703 -5.673 1.00 0.00 N ATOM 435 CA GLY A 31 1.649 1.608 -6.610 1.00 0.00 C ATOM 436 C GLY A 31 1.076 0.431 -5.817 1.00 0.00 C ATOM 437 O GLY A 31 1.272 -0.716 -6.164 1.00 0.00 O ATOM 0 H GLY A 31 1.303 2.969 -5.003 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.914 1.968 -7.330 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.521 1.286 -7.179 1.00 0.00 H new ATOM 441 N CYS A 32 0.370 0.707 -4.755 1.00 0.00 N ATOM 442 CA CYS A 32 -0.215 -0.397 -3.941 1.00 0.00 C ATOM 443 C CYS A 32 -1.702 -0.558 -4.265 1.00 0.00 C ATOM 444 O CYS A 32 -2.322 0.318 -4.834 1.00 0.00 O ATOM 445 CB CYS A 32 -0.027 0.041 -2.488 1.00 0.00 C ATOM 446 SG CYS A 32 1.718 -0.115 -2.032 1.00 0.00 S ATOM 0 H CYS A 32 0.173 1.648 -4.416 1.00 0.00 H new ATOM 0 HA CYS A 32 0.260 -1.357 -4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.356 1.073 -2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.642 -0.572 -1.830 1.00 0.00 H new ATOM 451 N ILE A 33 -2.279 -1.673 -3.909 1.00 0.00 N ATOM 452 CA ILE A 33 -3.727 -1.888 -4.199 1.00 0.00 C ATOM 453 C ILE A 33 -4.487 -2.183 -2.903 1.00 0.00 C ATOM 454 O ILE A 33 -3.949 -2.746 -1.969 1.00 0.00 O ATOM 455 CB ILE A 33 -3.768 -3.097 -5.133 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.328 -4.346 -4.369 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.821 -2.863 -6.312 1.00 0.00 C ATOM 458 CD1 ILE A 33 -4.501 -5.324 -4.269 1.00 0.00 C ATOM 0 H ILE A 33 -1.812 -2.444 -3.431 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.194 -1.011 -4.648 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.784 -3.235 -5.503 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.489 -4.820 -4.878 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.983 -4.072 -3.372 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.850 -3.725 -6.978 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.132 -1.972 -6.857 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.805 -2.725 -5.941 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.187 -6.214 -3.724 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.327 -4.848 -3.741 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.825 -5.607 -5.270 1.00 0.00 H new ATOM 470 N ILE A 34 -5.736 -1.808 -2.837 1.00 0.00 N ATOM 471 CA ILE A 34 -6.529 -2.068 -1.601 1.00 0.00 C ATOM 472 C ILE A 34 -7.668 -3.047 -1.899 1.00 0.00 C ATOM 473 O ILE A 34 -8.367 -2.918 -2.885 1.00 0.00 O ATOM 474 CB ILE A 34 -7.090 -0.705 -1.195 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.952 0.314 -1.123 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.761 -0.816 0.176 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.420 1.645 -1.715 1.00 0.00 C ATOM 0 H ILE A 34 -6.241 -1.333 -3.585 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.925 -2.513 -0.810 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.823 -0.380 -1.933 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.640 0.454 -0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.084 -0.055 -1.670 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.161 0.156 0.465 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.573 -1.542 0.126 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.028 -1.141 0.914 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.609 2.371 -1.664 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.711 1.498 -2.755 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.275 2.015 -1.148 1.00 0.00 H new ATOM 489 N ILE A 35 -7.860 -4.022 -1.056 1.00 0.00 N ATOM 490 CA ILE A 35 -8.956 -5.005 -1.294 1.00 0.00 C ATOM 491 C ILE A 35 -9.954 -4.974 -0.134 1.00 0.00 C ATOM 492 O ILE A 35 -9.599 -4.659 0.984 1.00 0.00 O ATOM 493 CB ILE A 35 -8.262 -6.365 -1.371 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.619 -6.689 -0.021 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.180 -6.327 -2.452 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.042 -8.104 -0.058 1.00 0.00 C ATOM 0 H ILE A 35 -7.307 -4.182 -0.214 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.518 -4.785 -2.202 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.997 -7.131 -1.618 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.831 -5.969 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.359 -6.607 0.775 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.686 -7.297 -2.506 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.636 -6.098 -3.415 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.446 -5.559 -2.206 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.584 -8.335 0.904 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.841 -8.817 -0.260 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.289 -8.170 -0.844 1.00 0.00 H new ATOM 508 N PRO A 36 -11.177 -5.306 -0.445 1.00 0.00 N ATOM 509 CA PRO A 36 -12.248 -5.318 0.580 1.00 0.00 C ATOM 510 C PRO A 36 -12.075 -6.513 1.522 1.00 0.00 C ATOM 511 O PRO A 36 -12.639 -6.556 2.597 1.00 0.00 O ATOM 512 CB PRO A 36 -13.528 -5.453 -0.241 1.00 0.00 C ATOM 513 CG PRO A 36 -13.101 -6.104 -1.519 1.00 0.00 C ATOM 514 CD PRO A 36 -11.672 -5.698 -1.769 1.00 0.00 C ATOM 0 HA PRO A 36 -12.245 -4.431 1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.270 -6.057 0.281 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.983 -4.480 -0.426 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.186 -7.188 -1.446 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.740 -5.789 -2.344 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.090 -6.521 -2.185 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.610 -4.873 -2.479 1.00 0.00 H new ATOM 553 N CYS A 40 -4.772 -12.023 0.968 1.00 0.00 N ATOM 554 CA CYS A 40 -4.118 -11.491 -0.264 1.00 0.00 C ATOM 555 C CYS A 40 -3.376 -12.616 -0.991 1.00 0.00 C ATOM 556 O CYS A 40 -2.844 -13.513 -0.370 1.00 0.00 O ATOM 557 CB CYS A 40 -3.136 -10.429 0.233 1.00 0.00 C ATOM 558 SG CYS A 40 -3.354 -8.910 -0.728 1.00 0.00 S ATOM 0 HA CYS A 40 -4.838 -11.076 -0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.304 -10.230 1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.112 -10.790 0.135 1.00 0.00 H new ATOM 563 N PRO A 41 -3.371 -12.527 -2.293 1.00 0.00 N ATOM 564 CA PRO A 41 -2.692 -13.551 -3.125 1.00 0.00 C ATOM 565 C PRO A 41 -1.171 -13.421 -3.005 1.00 0.00 C ATOM 566 O PRO A 41 -0.618 -12.344 -3.117 1.00 0.00 O ATOM 567 CB PRO A 41 -3.157 -13.224 -4.542 1.00 0.00 C ATOM 568 CG PRO A 41 -3.519 -11.774 -4.505 1.00 0.00 C ATOM 569 CD PRO A 41 -3.989 -11.474 -3.105 1.00 0.00 C ATOM 0 HA PRO A 41 -2.931 -14.572 -2.827 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.369 -13.416 -5.270 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.012 -13.837 -4.828 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.660 -11.155 -4.765 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.302 -11.553 -5.231 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.673 -10.482 -2.781 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.076 -11.501 -3.034 1.00 0.00 H new ATOM 577 N GLY A 42 -0.491 -14.511 -2.776 1.00 0.00 N ATOM 578 CA GLY A 42 0.991 -14.452 -2.649 1.00 0.00 C ATOM 579 C GLY A 42 1.575 -13.647 -3.811 1.00 0.00 C ATOM 580 O GLY A 42 2.546 -12.932 -3.658 1.00 0.00 O ATOM 0 H GLY A 42 -0.899 -15.440 -2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.267 -13.992 -1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.406 -15.460 -2.647 1.00 0.00 H new ATOM 584 N ASP A 43 0.990 -13.753 -4.972 1.00 0.00 N ATOM 585 CA ASP A 43 1.513 -12.989 -6.141 1.00 0.00 C ATOM 586 C ASP A 43 1.687 -11.515 -5.769 1.00 0.00 C ATOM 587 O ASP A 43 2.706 -10.913 -6.039 1.00 0.00 O ATOM 588 CB ASP A 43 0.451 -13.148 -7.229 1.00 0.00 C ATOM 589 CG ASP A 43 0.668 -14.472 -7.964 1.00 0.00 C ATOM 590 OD1 ASP A 43 0.577 -15.505 -7.321 1.00 0.00 O ATOM 591 OD2 ASP A 43 0.921 -14.430 -9.156 1.00 0.00 O ATOM 0 H ASP A 43 0.174 -14.334 -5.162 1.00 0.00 H new ATOM 0 HA ASP A 43 2.487 -13.352 -6.471 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.545 -13.125 -6.786 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.507 -12.316 -7.931 1.00 0.00 H new ATOM 596 N TYR A 44 0.699 -10.932 -5.148 1.00 0.00 N ATOM 597 CA TYR A 44 0.807 -9.498 -4.755 1.00 0.00 C ATOM 598 C TYR A 44 0.802 -9.370 -3.230 1.00 0.00 C ATOM 599 O TYR A 44 -0.083 -8.772 -2.651 1.00 0.00 O ATOM 600 CB TYR A 44 -0.428 -8.827 -5.354 1.00 0.00 C ATOM 601 CG TYR A 44 0.004 -7.752 -6.322 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.554 -6.471 -6.239 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.963 -8.037 -7.302 1.00 0.00 C ATOM 604 CE1 TYR A 44 -0.153 -5.474 -7.136 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.363 -7.040 -8.198 1.00 0.00 C ATOM 606 CZ TYR A 44 0.806 -5.759 -8.116 1.00 0.00 C ATOM 607 OH TYR A 44 1.200 -4.775 -9.000 1.00 0.00 O ATOM 0 H TYR A 44 -0.179 -11.386 -4.896 1.00 0.00 H new ATOM 0 HA TYR A 44 1.730 -9.040 -5.111 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.045 -9.566 -5.866 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.040 -8.394 -4.563 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.294 -6.252 -5.483 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.393 -9.026 -7.366 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.583 -4.485 -7.072 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.103 -7.259 -8.954 1.00 0.00 H new ATOM 0 HH TYR A 44 1.872 -5.137 -9.614 1.00 0.00 H new ATOM 617 N ALA A 45 1.782 -9.931 -2.575 1.00 0.00 N ATOM 618 CA ALA A 45 1.830 -9.844 -1.087 1.00 0.00 C ATOM 619 C ALA A 45 3.213 -9.376 -0.628 1.00 0.00 C ATOM 620 O ALA A 45 4.089 -10.174 -0.357 1.00 0.00 O ATOM 621 CB ALA A 45 1.556 -11.266 -0.600 1.00 0.00 C ATOM 0 H ALA A 45 2.551 -10.445 -3.005 1.00 0.00 H new ATOM 0 HA ALA A 45 1.107 -9.131 -0.691 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.574 -11.287 0.490 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.577 -11.589 -0.953 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.321 -11.938 -0.989 1.00 0.00 H new ATOM 627 N ASN A 46 3.416 -8.090 -0.538 1.00 0.00 N ATOM 628 CA ASN A 46 4.743 -7.572 -0.095 1.00 0.00 C ATOM 629 C ASN A 46 4.750 -6.041 -0.130 1.00 0.00 C ATOM 630 O ASN A 46 5.777 -5.481 -0.473 1.00 0.00 O ATOM 631 CB ASN A 46 5.747 -8.137 -1.100 1.00 0.00 C ATOM 632 CG ASN A 46 6.503 -9.305 -0.465 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.412 -10.425 -0.926 1.00 0.00 O ATOM 634 ND2 ASN A 46 7.251 -9.090 0.583 1.00 0.00 N ATOM 635 OXT ASN A 46 3.726 -5.457 0.186 1.00 0.00 O ATOM 0 H ASN A 46 2.721 -7.375 -0.752 1.00 0.00 H new ATOM 0 HA ASN A 46 4.982 -7.868 0.927 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.229 -8.471 -1.999 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.448 -7.360 -1.406 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.759 -9.862 1.014 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.328 -8.150 0.971 1.00 0.00 H new