USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 12 ASN : amide:sc= 0.264 X(o=1.3,f=0.99) USER MOD Set 1.2: A 30 THR OG1 : rot -42:sc= 1.01 USER MOD Single : A 1 THR N :NH3+ -155:sc= -0.757 (180deg=-1.89!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.243 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 14 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -84:sc= 0.927 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 77:sc= 0.997 USER MOD Single : A 44 TYR OH : rot -148:sc= 1.13 USER MOD Single : A 46 ASN : amide:sc= 0.58 K(o=0.58,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.610 6.622 -4.265 1.00 0.00 N ATOM 2 CA THR A 1 -3.157 6.622 -4.265 1.00 0.00 C ATOM 3 C THR A 1 -2.624 5.206 -4.042 1.00 0.00 C ATOM 4 O THR A 1 -1.509 4.886 -4.452 1.00 0.00 O ATOM 5 CB THR A 1 -2.685 7.623 -3.209 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.339 8.838 -3.565 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.195 7.951 -3.338 1.00 0.00 C ATOM 0 H1 THR A 1 -4.957 7.435 -4.813 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.957 5.741 -4.695 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.957 6.690 -3.287 1.00 0.00 H new ATOM 0 HA THR A 1 -2.761 6.936 -5.231 1.00 0.00 H new ATOM 0 HB THR A 1 -2.885 7.223 -2.215 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.090 9.542 -2.930 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.912 8.666 -2.565 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.610 7.039 -3.221 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.001 8.383 -4.320 1.00 0.00 H new ATOM 15 N THR A 2 -3.445 4.394 -3.392 1.00 0.00 N ATOM 16 CA THR A 2 -3.070 3.020 -3.108 1.00 0.00 C ATOM 17 C THR A 2 -4.268 2.089 -3.305 1.00 0.00 C ATOM 18 O THR A 2 -5.235 2.147 -2.547 1.00 0.00 O ATOM 19 CB THR A 2 -2.488 2.970 -1.695 1.00 0.00 C ATOM 20 OG1 THR A 2 -1.443 3.939 -1.715 1.00 0.00 O ATOM 21 CG2 THR A 2 -1.768 1.652 -1.404 1.00 0.00 C ATOM 0 H THR A 2 -4.369 4.662 -3.054 1.00 0.00 H new ATOM 0 HA THR A 2 -2.306 2.668 -3.801 1.00 0.00 H new ATOM 0 HB THR A 2 -3.288 3.115 -0.969 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.012 3.973 -0.836 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.374 1.669 -0.388 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.469 0.824 -1.507 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.947 1.522 -2.109 1.00 0.00 H new ATOM 29 N CYS A 3 -4.165 1.251 -4.327 1.00 0.00 N ATOM 30 CA CYS A 3 -5.228 0.309 -4.633 1.00 0.00 C ATOM 31 C CYS A 3 -4.834 -1.059 -4.073 1.00 0.00 C ATOM 32 O CYS A 3 -3.764 -1.578 -4.389 1.00 0.00 O ATOM 33 CB CYS A 3 -5.517 0.250 -6.134 1.00 0.00 C ATOM 34 SG CYS A 3 -5.828 1.872 -6.920 1.00 0.00 S ATOM 0 H CYS A 3 -3.361 1.205 -4.953 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.155 0.639 -4.164 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.672 -0.224 -6.634 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.384 -0.390 -6.298 1.00 0.00 H new ATOM 39 N CYS A 4 -5.718 -1.604 -3.251 1.00 0.00 N ATOM 40 CA CYS A 4 -5.476 -2.902 -2.644 1.00 0.00 C ATOM 41 C CYS A 4 -6.790 -3.684 -2.641 1.00 0.00 C ATOM 42 O CYS A 4 -7.864 -3.101 -2.786 1.00 0.00 O ATOM 43 CB CYS A 4 -4.889 -2.767 -1.237 1.00 0.00 C ATOM 44 SG CYS A 4 -3.205 -3.456 -1.039 1.00 0.00 S ATOM 0 H CYS A 4 -6.604 -1.170 -2.991 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.733 -3.446 -3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.869 -1.711 -0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.555 -3.264 -0.531 1.00 0.00 H new ATOM 49 N PRO A 5 -6.660 -5.027 -2.471 1.00 0.00 N ATOM 50 CA PRO A 5 -7.824 -5.895 -2.447 1.00 0.00 C ATOM 51 C PRO A 5 -8.578 -5.766 -1.123 1.00 0.00 C ATOM 52 O PRO A 5 -9.796 -5.938 -1.078 1.00 0.00 O ATOM 53 CB PRO A 5 -7.277 -7.293 -2.685 1.00 0.00 C ATOM 54 CG PRO A 5 -5.792 -7.219 -2.370 1.00 0.00 C ATOM 55 CD PRO A 5 -5.404 -5.752 -2.296 1.00 0.00 C ATOM 0 HA PRO A 5 -8.559 -5.634 -3.209 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.776 -8.022 -2.046 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.442 -7.607 -3.716 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.577 -7.719 -1.426 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.213 -7.729 -3.140 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.939 -5.513 -1.340 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.685 -5.493 -3.074 1.00 0.00 H new ATOM 63 N SER A 6 -7.824 -5.463 -0.076 1.00 0.00 N ATOM 64 CA SER A 6 -8.406 -5.308 1.246 1.00 0.00 C ATOM 65 C SER A 6 -7.578 -4.320 2.070 1.00 0.00 C ATOM 66 O SER A 6 -6.461 -3.974 1.690 1.00 0.00 O ATOM 67 CB SER A 6 -8.499 -6.654 1.968 1.00 0.00 C ATOM 68 OG SER A 6 -7.213 -7.175 2.294 1.00 0.00 O ATOM 0 H SER A 6 -6.815 -5.321 -0.117 1.00 0.00 H new ATOM 0 HA SER A 6 -9.417 -4.917 1.131 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.084 -6.537 2.880 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.030 -7.367 1.338 1.00 0.00 H new ATOM 0 HG SER A 6 -7.315 -8.034 2.755 1.00 0.00 H new ATOM 74 N ILE A 7 -8.158 -3.895 3.183 1.00 0.00 N ATOM 75 CA ILE A 7 -7.488 -2.953 4.063 1.00 0.00 C ATOM 76 C ILE A 7 -6.457 -3.701 4.912 1.00 0.00 C ATOM 77 O ILE A 7 -5.462 -3.119 5.342 1.00 0.00 O ATOM 78 CB ILE A 7 -8.510 -2.169 4.888 1.00 0.00 C ATOM 79 CG1 ILE A 7 -7.884 -0.905 5.479 1.00 0.00 C ATOM 80 CG2 ILE A 7 -9.141 -3.054 5.965 1.00 0.00 C ATOM 81 CD1 ILE A 7 -7.387 -1.154 6.904 1.00 0.00 C ATOM 0 H ILE A 7 -9.084 -4.186 3.495 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.945 -2.209 3.481 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.313 -1.850 4.223 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.054 -0.579 4.852 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.617 -0.099 5.482 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.864 -2.472 6.537 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.646 -3.897 5.493 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -8.363 -3.424 6.633 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.946 -0.239 7.301 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -8.224 -1.456 7.534 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.636 -1.944 6.895 1.00 0.00 H new ATOM 93 N VAL A 8 -6.730 -4.979 5.127 1.00 0.00 N ATOM 94 CA VAL A 8 -5.839 -5.812 5.917 1.00 0.00 C ATOM 95 C VAL A 8 -4.497 -5.944 5.194 1.00 0.00 C ATOM 96 O VAL A 8 -3.460 -6.121 5.830 1.00 0.00 O ATOM 97 CB VAL A 8 -6.500 -7.162 6.201 1.00 0.00 C ATOM 98 CG1 VAL A 8 -5.506 -8.135 6.840 1.00 0.00 C ATOM 99 CG2 VAL A 8 -7.741 -6.991 7.079 1.00 0.00 C ATOM 0 H VAL A 8 -7.556 -5.458 4.768 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.643 -5.351 6.885 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.819 -7.586 5.249 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.001 -9.087 7.032 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.666 -8.293 6.164 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.143 -7.719 7.780 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.192 -7.966 7.266 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.456 -6.535 8.027 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.461 -6.350 6.570 1.00 0.00 H new ATOM 109 N ALA A 9 -4.561 -5.852 3.873 1.00 0.00 N ATOM 110 CA ALA A 9 -3.364 -5.959 3.057 1.00 0.00 C ATOM 111 C ALA A 9 -2.490 -4.723 3.277 1.00 0.00 C ATOM 112 O ALA A 9 -1.291 -4.749 3.004 1.00 0.00 O ATOM 113 CB ALA A 9 -3.761 -6.138 1.590 1.00 0.00 C ATOM 0 H ALA A 9 -5.423 -5.705 3.348 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.779 -6.832 3.346 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.863 -6.218 0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.356 -7.045 1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.347 -5.279 1.264 1.00 0.00 H new ATOM 119 N ARG A 10 -3.124 -3.669 3.770 1.00 0.00 N ATOM 120 CA ARG A 10 -2.419 -2.425 4.030 1.00 0.00 C ATOM 121 C ARG A 10 -1.867 -2.417 5.457 1.00 0.00 C ATOM 122 O ARG A 10 -1.393 -1.388 5.937 1.00 0.00 O ATOM 123 CB ARG A 10 -3.340 -1.219 3.840 1.00 0.00 C ATOM 124 CG ARG A 10 -4.077 -1.297 2.501 1.00 0.00 C ATOM 125 CD ARG A 10 -4.662 0.063 2.117 1.00 0.00 C ATOM 126 NE ARG A 10 -5.701 -0.109 1.077 1.00 0.00 N ATOM 127 CZ ARG A 10 -5.961 0.791 0.119 1.00 0.00 C ATOM 128 NH1 ARG A 10 -5.449 2.027 0.204 1.00 0.00 N ATOM 129 NH2 ARG A 10 -6.733 0.456 -0.923 1.00 0.00 N ATOM 0 H ARG A 10 -4.118 -3.651 3.996 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.597 -2.355 3.318 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.063 -1.177 4.655 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.756 -0.300 3.884 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.391 -1.634 1.724 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.876 -2.036 2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.091 0.545 2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.872 0.717 1.749 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.254 -0.966 1.090 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.862 2.282 0.998 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.647 2.712 -0.525 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.123 -0.484 -0.987 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.931 1.141 -1.652 1.00 0.00 H new ATOM 143 N SER A 11 -1.947 -3.575 6.096 1.00 0.00 N ATOM 144 CA SER A 11 -1.461 -3.714 7.458 1.00 0.00 C ATOM 145 C SER A 11 0.063 -3.583 7.486 1.00 0.00 C ATOM 146 O SER A 11 0.640 -3.223 8.511 1.00 0.00 O ATOM 147 CB SER A 11 -1.890 -5.053 8.062 1.00 0.00 C ATOM 148 OG SER A 11 -1.459 -5.192 9.413 1.00 0.00 O ATOM 0 H SER A 11 -2.341 -4.426 5.695 1.00 0.00 H new ATOM 0 HA SER A 11 -1.899 -2.918 8.060 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.976 -5.140 8.017 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.480 -5.868 7.465 1.00 0.00 H new ATOM 0 HG SER A 11 -1.754 -6.059 9.763 1.00 0.00 H new ATOM 154 N ASN A 12 0.672 -3.883 6.348 1.00 0.00 N ATOM 155 CA ASN A 12 2.118 -3.804 6.230 1.00 0.00 C ATOM 156 C ASN A 12 2.533 -2.339 6.078 1.00 0.00 C ATOM 157 O ASN A 12 3.689 -1.990 6.314 1.00 0.00 O ATOM 158 CB ASN A 12 2.612 -4.565 4.998 1.00 0.00 C ATOM 159 CG ASN A 12 2.042 -5.984 4.966 1.00 0.00 C ATOM 160 OD1 ASN A 12 2.554 -6.901 5.586 1.00 0.00 O ATOM 161 ND2 ASN A 12 0.956 -6.113 4.209 1.00 0.00 N ATOM 0 H ASN A 12 0.190 -4.181 5.500 1.00 0.00 H new ATOM 0 HA ASN A 12 2.555 -4.245 7.126 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.319 -4.031 4.094 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.701 -4.607 5.004 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.500 -7.021 4.121 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.579 -5.304 3.716 1.00 0.00 H new ATOM 168 N PHE A 13 1.568 -1.521 5.685 1.00 0.00 N ATOM 169 CA PHE A 13 1.818 -0.102 5.499 1.00 0.00 C ATOM 170 C PHE A 13 1.806 0.637 6.839 1.00 0.00 C ATOM 171 O PHE A 13 2.083 1.834 6.894 1.00 0.00 O ATOM 172 CB PHE A 13 0.689 0.440 4.621 1.00 0.00 C ATOM 173 CG PHE A 13 1.028 1.753 3.912 1.00 0.00 C ATOM 174 CD1 PHE A 13 1.683 1.733 2.720 1.00 0.00 C ATOM 175 CD2 PHE A 13 0.676 2.940 4.473 1.00 0.00 C ATOM 176 CE1 PHE A 13 1.998 2.951 2.062 1.00 0.00 C ATOM 177 CE2 PHE A 13 0.990 4.159 3.815 1.00 0.00 C ATOM 178 CZ PHE A 13 1.645 4.138 2.623 1.00 0.00 C ATOM 0 H PHE A 13 0.611 -1.814 5.490 1.00 0.00 H new ATOM 0 HA PHE A 13 2.796 0.047 5.041 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.433 -0.310 3.872 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.197 0.590 5.238 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.964 0.790 2.274 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.157 2.956 5.420 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.518 2.935 1.116 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.709 5.102 4.261 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.885 5.064 2.122 1.00 0.00 H new ATOM 188 N ASN A 14 1.482 -0.107 7.886 1.00 0.00 N ATOM 189 CA ASN A 14 1.430 0.462 9.222 1.00 0.00 C ATOM 190 C ASN A 14 2.852 0.771 9.696 1.00 0.00 C ATOM 191 O ASN A 14 3.041 1.491 10.675 1.00 0.00 O ATOM 192 CB ASN A 14 0.804 -0.518 10.215 1.00 0.00 C ATOM 193 CG ASN A 14 -0.678 -0.742 9.904 1.00 0.00 C ATOM 194 OD1 ASN A 14 -1.317 0.033 9.212 1.00 0.00 O ATOM 195 ND2 ASN A 14 -1.185 -1.842 10.453 1.00 0.00 N ATOM 0 H ASN A 14 1.253 -1.100 7.836 1.00 0.00 H new ATOM 0 HA ASN A 14 0.824 1.367 9.179 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.335 -1.469 10.177 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.912 -0.133 11.229 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.166 -2.080 10.305 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.593 -2.447 11.022 1.00 0.00 H new ATOM 202 N VAL A 15 3.815 0.211 8.979 1.00 0.00 N ATOM 203 CA VAL A 15 5.214 0.418 9.313 1.00 0.00 C ATOM 204 C VAL A 15 5.735 1.649 8.570 1.00 0.00 C ATOM 205 O VAL A 15 6.798 2.173 8.899 1.00 0.00 O ATOM 206 CB VAL A 15 6.017 -0.848 9.009 1.00 0.00 C ATOM 207 CG1 VAL A 15 7.479 -0.684 9.430 1.00 0.00 C ATOM 208 CG2 VAL A 15 5.388 -2.071 9.679 1.00 0.00 C ATOM 0 H VAL A 15 3.654 -0.386 8.168 1.00 0.00 H new ATOM 0 HA VAL A 15 5.327 0.611 10.380 1.00 0.00 H new ATOM 0 HB VAL A 15 5.994 -1.008 7.931 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.028 -1.598 9.203 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.923 0.150 8.886 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.529 -0.487 10.501 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.979 -2.957 9.447 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.365 -1.923 10.759 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.371 -2.206 9.310 1.00 0.00 H new ATOM 218 N CYS A 16 4.962 2.076 7.582 1.00 0.00 N ATOM 219 CA CYS A 16 5.333 3.236 6.790 1.00 0.00 C ATOM 220 C CYS A 16 4.744 4.481 7.456 1.00 0.00 C ATOM 221 O CYS A 16 5.422 5.498 7.590 1.00 0.00 O ATOM 222 CB CYS A 16 4.877 3.097 5.336 1.00 0.00 C ATOM 223 SG CYS A 16 6.198 2.628 4.159 1.00 0.00 S ATOM 0 H CYS A 16 4.081 1.639 7.312 1.00 0.00 H new ATOM 0 HA CYS A 16 6.419 3.323 6.755 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.085 2.350 5.288 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.442 4.043 5.014 1.00 0.00 H new ATOM 228 N ARG A 17 3.487 4.360 7.857 1.00 0.00 N ATOM 229 CA ARG A 17 2.798 5.463 8.506 1.00 0.00 C ATOM 230 C ARG A 17 3.441 5.765 9.861 1.00 0.00 C ATOM 231 O ARG A 17 3.284 6.862 10.395 1.00 0.00 O ATOM 232 CB ARG A 17 1.317 5.142 8.712 1.00 0.00 C ATOM 233 CG ARG A 17 1.119 4.210 9.909 1.00 0.00 C ATOM 234 CD ARG A 17 -0.315 3.678 9.959 1.00 0.00 C ATOM 235 NE ARG A 17 -1.260 4.791 10.202 1.00 0.00 N ATOM 236 CZ ARG A 17 -1.428 5.388 11.389 1.00 0.00 C ATOM 237 NH1 ARG A 17 -0.796 4.916 12.473 1.00 0.00 N ATOM 238 NH2 ARG A 17 -2.228 6.458 11.494 1.00 0.00 N ATOM 0 H ARG A 17 2.927 3.515 7.745 1.00 0.00 H new ATOM 0 HA ARG A 17 2.882 6.335 7.857 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.760 6.065 8.870 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.914 4.676 7.813 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.818 3.376 9.845 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.345 4.744 10.832 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.560 3.180 9.021 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.408 2.932 10.749 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.818 5.124 9.416 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.187 4.102 12.394 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.924 5.371 13.377 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.709 6.818 10.670 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.356 6.912 12.398 1.00 0.00 H new ATOM 252 N LEU A 18 4.151 4.774 10.378 1.00 0.00 N ATOM 253 CA LEU A 18 4.818 4.920 11.661 1.00 0.00 C ATOM 254 C LEU A 18 6.229 5.468 11.437 1.00 0.00 C ATOM 255 O LEU A 18 6.748 5.422 10.322 1.00 0.00 O ATOM 256 CB LEU A 18 4.786 3.601 12.435 1.00 0.00 C ATOM 257 CG LEU A 18 3.835 3.549 13.632 1.00 0.00 C ATOM 258 CD1 LEU A 18 2.383 3.737 13.187 1.00 0.00 C ATOM 259 CD2 LEU A 18 4.027 2.258 14.430 1.00 0.00 C ATOM 0 H LEU A 18 4.279 3.866 9.932 1.00 0.00 H new ATOM 0 HA LEU A 18 4.290 5.641 12.285 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.512 2.804 11.744 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.794 3.385 12.788 1.00 0.00 H new ATOM 0 HG LEU A 18 4.078 4.377 14.297 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.728 3.696 14.057 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.275 4.705 12.697 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.111 2.945 12.490 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.339 2.247 15.275 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.827 1.400 13.788 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.052 2.206 14.796 1.00 0.00 H new ATOM 271 N PRO A 19 6.826 5.987 12.543 1.00 0.00 N ATOM 272 CA PRO A 19 8.167 6.543 12.479 1.00 0.00 C ATOM 273 C PRO A 19 9.217 5.433 12.390 1.00 0.00 C ATOM 274 O PRO A 19 9.998 5.238 13.320 1.00 0.00 O ATOM 275 CB PRO A 19 8.303 7.390 13.733 1.00 0.00 C ATOM 276 CG PRO A 19 7.215 6.910 14.680 1.00 0.00 C ATOM 277 CD PRO A 19 6.243 6.059 13.879 1.00 0.00 C ATOM 0 HA PRO A 19 8.329 7.148 11.587 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.290 7.271 14.180 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.182 8.449 13.504 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.647 6.331 15.496 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.699 7.758 15.130 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.132 5.067 14.316 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.251 6.509 13.854 1.00 0.00 H new ATOM 285 N GLY A 20 9.202 4.736 11.264 1.00 0.00 N ATOM 286 CA GLY A 20 10.143 3.651 11.042 1.00 0.00 C ATOM 287 C GLY A 20 10.695 3.687 9.616 1.00 0.00 C ATOM 288 O GLY A 20 11.896 3.855 9.415 1.00 0.00 O ATOM 0 H GLY A 20 8.553 4.901 10.495 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.964 3.725 11.755 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.650 2.695 11.221 1.00 0.00 H new ATOM 292 N THR A 21 9.790 3.526 8.661 1.00 0.00 N ATOM 293 CA THR A 21 10.171 3.538 7.259 1.00 0.00 C ATOM 294 C THR A 21 11.273 2.509 6.997 1.00 0.00 C ATOM 295 O THR A 21 12.327 2.846 6.461 1.00 0.00 O ATOM 296 CB THR A 21 10.575 4.967 6.891 1.00 0.00 C ATOM 297 OG1 THR A 21 9.540 5.774 7.447 1.00 0.00 O ATOM 298 CG2 THR A 21 10.486 5.232 5.387 1.00 0.00 C ATOM 0 H THR A 21 8.794 3.387 8.831 1.00 0.00 H new ATOM 0 HA THR A 21 9.338 3.246 6.620 1.00 0.00 H new ATOM 0 HB THR A 21 11.593 5.156 7.233 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.723 6.718 7.257 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.783 6.260 5.180 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.150 4.549 4.857 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.461 5.076 5.050 1.00 0.00 H new ATOM 306 N SER A 22 10.991 1.275 7.388 1.00 0.00 N ATOM 307 CA SER A 22 11.944 0.195 7.203 1.00 0.00 C ATOM 308 C SER A 22 11.989 -0.217 5.730 1.00 0.00 C ATOM 309 O SER A 22 13.062 -0.285 5.132 1.00 0.00 O ATOM 310 CB SER A 22 11.592 -1.008 8.080 1.00 0.00 C ATOM 311 OG SER A 22 12.479 -2.102 7.867 1.00 0.00 O ATOM 0 H SER A 22 10.115 0.999 7.832 1.00 0.00 H new ATOM 0 HA SER A 22 12.928 0.553 7.504 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.625 -0.714 9.129 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.570 -1.324 7.869 1.00 0.00 H new ATOM 0 HG SER A 22 12.176 -2.623 7.094 1.00 0.00 H new ATOM 317 N GLU A 23 10.809 -0.481 5.187 1.00 0.00 N ATOM 318 CA GLU A 23 10.700 -0.885 3.795 1.00 0.00 C ATOM 319 C GLU A 23 10.676 0.346 2.886 1.00 0.00 C ATOM 320 O GLU A 23 11.124 0.286 1.742 1.00 0.00 O ATOM 321 CB GLU A 23 9.461 -1.755 3.572 1.00 0.00 C ATOM 322 CG GLU A 23 9.404 -2.898 4.588 1.00 0.00 C ATOM 323 CD GLU A 23 10.733 -3.655 4.636 1.00 0.00 C ATOM 324 OE1 GLU A 23 11.490 -3.517 5.608 1.00 0.00 O ATOM 325 OE2 GLU A 23 10.967 -4.410 3.616 1.00 0.00 O ATOM 0 H GLU A 23 9.921 -0.423 5.685 1.00 0.00 H new ATOM 0 HA GLU A 23 11.575 -1.484 3.541 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.563 -1.143 3.656 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.475 -2.162 2.561 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.172 -2.500 5.576 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.600 -3.584 4.324 1.00 0.00 H new ATOM 333 N ALA A 24 10.149 1.433 3.430 1.00 0.00 N ATOM 334 CA ALA A 24 10.061 2.676 2.682 1.00 0.00 C ATOM 335 C ALA A 24 8.942 2.564 1.645 1.00 0.00 C ATOM 336 O ALA A 24 7.929 3.256 1.742 1.00 0.00 O ATOM 337 CB ALA A 24 11.417 2.986 2.045 1.00 0.00 C ATOM 0 H ALA A 24 9.779 1.479 4.379 1.00 0.00 H new ATOM 0 HA ALA A 24 9.815 3.506 3.345 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.351 3.918 1.484 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.172 3.085 2.825 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.696 2.176 1.371 1.00 0.00 H new ATOM 343 N ILE A 25 9.162 1.688 0.675 1.00 0.00 N ATOM 344 CA ILE A 25 8.184 1.477 -0.379 1.00 0.00 C ATOM 345 C ILE A 25 7.215 0.371 0.045 1.00 0.00 C ATOM 346 O ILE A 25 7.120 -0.662 -0.616 1.00 0.00 O ATOM 347 CB ILE A 25 8.884 1.205 -1.712 1.00 0.00 C ATOM 348 CG1 ILE A 25 10.074 2.146 -1.909 1.00 0.00 C ATOM 349 CG2 ILE A 25 7.894 1.280 -2.876 1.00 0.00 C ATOM 350 CD1 ILE A 25 11.393 1.371 -1.906 1.00 0.00 C ATOM 0 H ILE A 25 10.003 1.116 0.597 1.00 0.00 H new ATOM 0 HA ILE A 25 7.591 2.378 -0.535 1.00 0.00 H new ATOM 0 HB ILE A 25 9.278 0.189 -1.690 1.00 0.00 H new ATOM 0 HG12 ILE A 25 9.966 2.682 -2.852 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.086 2.894 -1.116 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.417 1.083 -3.812 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.110 0.536 -2.735 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.449 2.274 -2.912 1.00 0.00 H new ATOM 0 HD11 ILE A 25 12.222 2.064 -2.048 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.510 0.855 -0.953 1.00 0.00 H new ATOM 0 HD13 ILE A 25 11.388 0.641 -2.715 1.00 0.00 H new ATOM 362 N CYS A 26 6.521 0.625 1.144 1.00 0.00 N ATOM 363 CA CYS A 26 5.563 -0.336 1.663 1.00 0.00 C ATOM 364 C CYS A 26 4.449 -0.510 0.629 1.00 0.00 C ATOM 365 O CYS A 26 3.921 -1.608 0.460 1.00 0.00 O ATOM 366 CB CYS A 26 5.015 0.092 3.026 1.00 0.00 C ATOM 367 SG CYS A 26 6.287 0.595 4.242 1.00 0.00 S ATOM 0 H CYS A 26 6.603 1.483 1.690 1.00 0.00 H new ATOM 0 HA CYS A 26 6.057 -1.294 1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.324 0.922 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.438 -0.732 3.445 1.00 0.00 H new ATOM 372 N ALA A 27 4.125 0.589 -0.035 1.00 0.00 N ATOM 373 CA ALA A 27 3.083 0.572 -1.048 1.00 0.00 C ATOM 374 C ALA A 27 3.258 -0.665 -1.932 1.00 0.00 C ATOM 375 O ALA A 27 2.276 -1.284 -2.339 1.00 0.00 O ATOM 376 CB ALA A 27 3.130 1.873 -1.851 1.00 0.00 C ATOM 0 H ALA A 27 4.566 1.498 0.108 1.00 0.00 H new ATOM 0 HA ALA A 27 2.098 0.510 -0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.348 1.860 -2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.972 2.719 -1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.103 1.968 -2.333 1.00 0.00 H new ATOM 382 N THR A 28 4.514 -0.987 -2.202 1.00 0.00 N ATOM 383 CA THR A 28 4.830 -2.139 -3.030 1.00 0.00 C ATOM 384 C THR A 28 4.984 -3.391 -2.164 1.00 0.00 C ATOM 385 O THR A 28 4.612 -4.487 -2.580 1.00 0.00 O ATOM 386 CB THR A 28 6.080 -1.806 -3.846 1.00 0.00 C ATOM 387 OG1 THR A 28 5.716 -0.639 -4.579 1.00 0.00 O ATOM 388 CG2 THR A 28 6.369 -2.850 -4.926 1.00 0.00 C ATOM 0 H THR A 28 5.325 -0.471 -1.862 1.00 0.00 H new ATOM 0 HA THR A 28 4.021 -2.361 -3.726 1.00 0.00 H new ATOM 0 HB THR A 28 6.938 -1.727 -3.179 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.471 -0.353 -5.135 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.266 -2.566 -5.476 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.522 -3.823 -4.460 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.525 -2.906 -5.613 1.00 0.00 H new ATOM 396 N TYR A 29 5.534 -3.187 -0.977 1.00 0.00 N ATOM 397 CA TYR A 29 5.743 -4.286 -0.049 1.00 0.00 C ATOM 398 C TYR A 29 4.527 -4.473 0.861 1.00 0.00 C ATOM 399 O TYR A 29 4.667 -4.876 2.015 1.00 0.00 O ATOM 400 CB TYR A 29 6.949 -3.893 0.806 1.00 0.00 C ATOM 401 CG TYR A 29 7.754 -5.084 1.330 1.00 0.00 C ATOM 402 CD1 TYR A 29 8.661 -5.720 0.507 1.00 0.00 C ATOM 403 CD2 TYR A 29 7.574 -5.521 2.627 1.00 0.00 C ATOM 404 CE1 TYR A 29 9.418 -6.841 1.001 1.00 0.00 C ATOM 405 CE2 TYR A 29 8.332 -6.642 3.120 1.00 0.00 C ATOM 406 CZ TYR A 29 9.216 -7.246 2.283 1.00 0.00 C ATOM 407 OH TYR A 29 9.932 -8.305 2.749 1.00 0.00 O ATOM 0 H TYR A 29 5.842 -2.276 -0.636 1.00 0.00 H new ATOM 0 HA TYR A 29 5.900 -5.220 -0.589 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.607 -3.254 0.217 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.603 -3.300 1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.803 -5.377 -0.507 1.00 0.00 H new ATOM 0 HD2 TYR A 29 6.865 -5.023 3.272 1.00 0.00 H new ATOM 0 HE1 TYR A 29 10.130 -7.349 0.367 1.00 0.00 H new ATOM 0 HE2 TYR A 29 8.201 -6.995 4.132 1.00 0.00 H new ATOM 0 HH TYR A 29 9.685 -8.482 3.681 1.00 0.00 H new ATOM 417 N THR A 30 3.362 -4.172 0.308 1.00 0.00 N ATOM 418 CA THR A 30 2.123 -4.302 1.055 1.00 0.00 C ATOM 419 C THR A 30 1.018 -4.869 0.161 1.00 0.00 C ATOM 420 O THR A 30 -0.164 -4.767 0.489 1.00 0.00 O ATOM 421 CB THR A 30 1.782 -2.933 1.648 1.00 0.00 C ATOM 422 OG1 THR A 30 0.747 -3.210 2.588 1.00 0.00 O ATOM 423 CG2 THR A 30 1.122 -2.002 0.630 1.00 0.00 C ATOM 0 H THR A 30 3.250 -3.838 -0.649 1.00 0.00 H new ATOM 0 HA THR A 30 2.229 -5.011 1.876 1.00 0.00 H new ATOM 0 HB THR A 30 2.690 -2.467 2.030 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.115 -3.851 2.200 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.901 -1.045 1.102 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.798 -1.844 -0.211 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.196 -2.452 0.272 1.00 0.00 H new ATOM 431 N GLY A 31 1.441 -5.453 -0.950 1.00 0.00 N ATOM 432 CA GLY A 31 0.502 -6.036 -1.893 1.00 0.00 C ATOM 433 C GLY A 31 -0.014 -4.983 -2.875 1.00 0.00 C ATOM 434 O GLY A 31 -0.183 -5.264 -4.060 1.00 0.00 O ATOM 0 H GLY A 31 2.422 -5.535 -1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.986 -6.844 -2.442 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.336 -6.476 -1.352 1.00 0.00 H new ATOM 438 N CYS A 32 -0.249 -3.791 -2.345 1.00 0.00 N ATOM 439 CA CYS A 32 -0.743 -2.694 -3.160 1.00 0.00 C ATOM 440 C CYS A 32 0.333 -2.338 -4.189 1.00 0.00 C ATOM 441 O CYS A 32 1.390 -2.965 -4.228 1.00 0.00 O ATOM 442 CB CYS A 32 -1.137 -1.488 -2.306 1.00 0.00 C ATOM 443 SG CYS A 32 -2.078 -1.895 -0.791 1.00 0.00 S ATOM 0 H CYS A 32 -0.106 -3.561 -1.362 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.652 -3.002 -3.677 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.232 -0.951 -2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.733 -0.808 -2.915 1.00 0.00 H new ATOM 448 N ILE A 33 0.025 -1.334 -4.996 1.00 0.00 N ATOM 449 CA ILE A 33 0.952 -0.887 -6.022 1.00 0.00 C ATOM 450 C ILE A 33 0.981 0.643 -6.046 1.00 0.00 C ATOM 451 O ILE A 33 0.235 1.293 -5.315 1.00 0.00 O ATOM 452 CB ILE A 33 0.602 -1.517 -7.372 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.750 -1.010 -7.879 1.00 0.00 C ATOM 454 CG2 ILE A 33 0.649 -3.044 -7.293 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.882 -1.944 -7.447 1.00 0.00 C ATOM 0 H ILE A 33 -0.854 -0.817 -4.960 1.00 0.00 H new ATOM 0 HA ILE A 33 1.964 -1.222 -5.793 1.00 0.00 H new ATOM 0 HB ILE A 33 1.354 -1.209 -8.098 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.934 -0.007 -7.494 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.730 -0.935 -8.966 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.396 -3.467 -8.265 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.652 -3.363 -7.008 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.067 -3.392 -6.549 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.832 -1.561 -7.820 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.707 -2.940 -7.854 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.914 -1.997 -6.359 1.00 0.00 H new ATOM 467 N ILE A 34 1.850 1.173 -6.893 1.00 0.00 N ATOM 468 CA ILE A 34 1.986 2.614 -7.022 1.00 0.00 C ATOM 469 C ILE A 34 1.218 3.086 -8.258 1.00 0.00 C ATOM 470 O ILE A 34 1.558 2.721 -9.382 1.00 0.00 O ATOM 471 CB ILE A 34 3.463 3.014 -7.026 1.00 0.00 C ATOM 472 CG1 ILE A 34 4.160 2.550 -5.746 1.00 0.00 C ATOM 473 CG2 ILE A 34 3.622 4.519 -7.253 1.00 0.00 C ATOM 474 CD1 ILE A 34 5.674 2.750 -5.843 1.00 0.00 C ATOM 0 H ILE A 34 2.467 0.631 -7.497 1.00 0.00 H new ATOM 0 HA ILE A 34 1.545 3.117 -6.161 1.00 0.00 H new ATOM 0 HB ILE A 34 3.952 2.509 -7.859 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.770 3.106 -4.893 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.939 1.497 -5.568 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.681 4.777 -7.251 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.184 4.790 -8.213 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.115 5.063 -6.456 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.145 2.412 -4.920 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.064 2.174 -6.682 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.892 3.807 -5.996 1.00 0.00 H new ATOM 486 N ILE A 35 0.195 3.890 -8.008 1.00 0.00 N ATOM 487 CA ILE A 35 -0.625 4.416 -9.086 1.00 0.00 C ATOM 488 C ILE A 35 -0.190 5.849 -9.400 1.00 0.00 C ATOM 489 O ILE A 35 0.389 6.526 -8.551 1.00 0.00 O ATOM 490 CB ILE A 35 -2.110 4.285 -8.743 1.00 0.00 C ATOM 491 CG1 ILE A 35 -2.555 5.403 -7.798 1.00 0.00 C ATOM 492 CG2 ILE A 35 -2.422 2.898 -8.178 1.00 0.00 C ATOM 493 CD1 ILE A 35 -3.965 5.141 -7.265 1.00 0.00 C ATOM 0 H ILE A 35 -0.085 4.190 -7.074 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.479 3.832 -9.995 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.684 4.394 -9.663 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.856 5.480 -6.965 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.532 6.358 -8.323 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.484 2.832 -7.943 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.166 2.138 -8.916 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.839 2.735 -7.272 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.257 5.950 -6.596 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.665 5.089 -8.099 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.978 4.197 -6.720 1.00 0.00 H new ATOM 505 N PRO A 36 -0.493 6.281 -10.653 1.00 0.00 N ATOM 506 CA PRO A 36 -0.140 7.621 -11.089 1.00 0.00 C ATOM 507 C PRO A 36 -1.072 8.663 -10.467 1.00 0.00 C ATOM 508 O PRO A 36 -0.615 9.588 -9.797 1.00 0.00 O ATOM 509 CB PRO A 36 -0.227 7.577 -12.606 1.00 0.00 C ATOM 510 CG PRO A 36 -1.070 6.358 -12.940 1.00 0.00 C ATOM 511 CD PRO A 36 -1.178 5.507 -11.685 1.00 0.00 C ATOM 0 HA PRO A 36 0.859 7.918 -10.769 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -0.683 8.486 -12.998 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.765 7.500 -13.052 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.060 6.661 -13.282 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.613 5.788 -13.749 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.219 5.325 -11.418 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.710 4.533 -11.826 1.00 0.00 H new ATOM 519 N GLY A 37 -2.361 8.478 -10.711 1.00 0.00 N ATOM 520 CA GLY A 37 -3.361 9.391 -10.183 1.00 0.00 C ATOM 521 C GLY A 37 -4.744 8.737 -10.163 1.00 0.00 C ATOM 522 O GLY A 37 -5.468 8.778 -11.157 1.00 0.00 O ATOM 0 H GLY A 37 -2.736 7.710 -11.267 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.084 9.695 -9.174 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.391 10.295 -10.792 1.00 0.00 H new ATOM 526 N ALA A 38 -5.069 8.150 -9.021 1.00 0.00 N ATOM 527 CA ALA A 38 -6.352 7.488 -8.859 1.00 0.00 C ATOM 528 C ALA A 38 -6.646 6.643 -10.100 1.00 0.00 C ATOM 529 O ALA A 38 -7.739 6.717 -10.661 1.00 0.00 O ATOM 530 CB ALA A 38 -7.437 8.535 -8.596 1.00 0.00 C ATOM 0 H ALA A 38 -4.466 8.119 -8.199 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.332 6.816 -8.001 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.400 8.039 -8.474 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.197 9.088 -7.688 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.488 9.225 -9.438 1.00 0.00 H new ATOM 536 N THR A 39 -5.652 5.860 -10.493 1.00 0.00 N ATOM 537 CA THR A 39 -5.791 5.002 -11.657 1.00 0.00 C ATOM 538 C THR A 39 -5.281 3.594 -11.345 1.00 0.00 C ATOM 539 O THR A 39 -4.111 3.289 -11.570 1.00 0.00 O ATOM 540 CB THR A 39 -5.060 5.668 -12.824 1.00 0.00 C ATOM 541 OG1 THR A 39 -5.863 6.804 -13.135 1.00 0.00 O ATOM 542 CG2 THR A 39 -5.101 4.823 -14.099 1.00 0.00 C ATOM 0 H THR A 39 -4.747 5.802 -10.026 1.00 0.00 H new ATOM 0 HA THR A 39 -6.837 4.880 -11.937 1.00 0.00 H new ATOM 0 HB THR A 39 -4.023 5.853 -12.544 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.709 7.506 -12.469 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.568 5.341 -14.896 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.627 3.859 -13.912 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.137 4.666 -14.398 1.00 0.00 H new ATOM 550 N CYS A 40 -6.186 2.772 -10.833 1.00 0.00 N ATOM 551 CA CYS A 40 -5.842 1.403 -10.488 1.00 0.00 C ATOM 552 C CYS A 40 -5.609 0.625 -11.784 1.00 0.00 C ATOM 553 O CYS A 40 -6.140 0.986 -12.833 1.00 0.00 O ATOM 554 CB CYS A 40 -6.920 0.752 -9.618 1.00 0.00 C ATOM 555 SG CYS A 40 -7.394 1.713 -8.135 1.00 0.00 S ATOM 0 H CYS A 40 -7.156 3.028 -10.649 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.930 1.394 -9.891 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.809 0.589 -10.227 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.567 -0.229 -9.300 1.00 0.00 H new ATOM 560 N PRO A 41 -4.792 -0.456 -11.667 1.00 0.00 N ATOM 561 CA PRO A 41 -4.481 -1.288 -12.817 1.00 0.00 C ATOM 562 C PRO A 41 -5.668 -2.181 -13.184 1.00 0.00 C ATOM 563 O PRO A 41 -5.713 -2.739 -14.279 1.00 0.00 O ATOM 564 CB PRO A 41 -3.247 -2.077 -12.410 1.00 0.00 C ATOM 565 CG PRO A 41 -3.188 -2.004 -10.893 1.00 0.00 C ATOM 566 CD PRO A 41 -4.145 -0.913 -10.441 1.00 0.00 C ATOM 0 HA PRO A 41 -4.285 -0.706 -13.717 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.315 -3.111 -12.749 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.348 -1.653 -12.857 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.466 -2.962 -10.454 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.174 -1.784 -10.561 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.874 -1.297 -9.728 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.613 -0.100 -9.947 1.00 0.00 H new ATOM 574 N GLY A 42 -6.599 -2.288 -12.248 1.00 0.00 N ATOM 575 CA GLY A 42 -7.782 -3.104 -12.459 1.00 0.00 C ATOM 576 C GLY A 42 -7.673 -4.433 -11.709 1.00 0.00 C ATOM 577 O GLY A 42 -8.674 -5.119 -11.504 1.00 0.00 O ATOM 0 H GLY A 42 -6.558 -1.823 -11.341 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.666 -2.563 -12.121 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.912 -3.293 -13.525 1.00 0.00 H new ATOM 581 N ASP A 43 -6.449 -4.758 -11.320 1.00 0.00 N ATOM 582 CA ASP A 43 -6.196 -5.992 -10.597 1.00 0.00 C ATOM 583 C ASP A 43 -7.030 -6.007 -9.314 1.00 0.00 C ATOM 584 O ASP A 43 -7.637 -7.022 -8.975 1.00 0.00 O ATOM 585 CB ASP A 43 -4.722 -6.109 -10.203 1.00 0.00 C ATOM 586 CG ASP A 43 -3.744 -6.190 -11.377 1.00 0.00 C ATOM 587 OD1 ASP A 43 -3.946 -6.965 -12.324 1.00 0.00 O ATOM 588 OD2 ASP A 43 -2.725 -5.404 -11.293 1.00 0.00 O ATOM 0 H ASP A 43 -5.621 -4.187 -11.492 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.462 -6.824 -11.249 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.457 -5.250 -9.587 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -4.596 -6.997 -9.583 1.00 0.00 H new ATOM 594 N TYR A 44 -7.033 -4.869 -8.635 1.00 0.00 N ATOM 595 CA TYR A 44 -7.782 -4.739 -7.397 1.00 0.00 C ATOM 596 C TYR A 44 -9.030 -3.877 -7.600 1.00 0.00 C ATOM 597 O TYR A 44 -10.080 -4.152 -7.021 1.00 0.00 O ATOM 598 CB TYR A 44 -6.847 -4.037 -6.410 1.00 0.00 C ATOM 599 CG TYR A 44 -5.553 -4.803 -6.127 1.00 0.00 C ATOM 600 CD1 TYR A 44 -5.595 -6.159 -5.876 1.00 0.00 C ATOM 601 CD2 TYR A 44 -4.344 -4.137 -6.124 1.00 0.00 C ATOM 602 CE1 TYR A 44 -4.377 -6.880 -5.610 1.00 0.00 C ATOM 603 CE2 TYR A 44 -3.126 -4.858 -5.858 1.00 0.00 C ATOM 604 CZ TYR A 44 -3.203 -6.194 -5.614 1.00 0.00 C ATOM 605 OH TYR A 44 -2.052 -6.874 -5.363 1.00 0.00 O ATOM 0 H TYR A 44 -6.529 -4.029 -8.919 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.108 -5.716 -7.041 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.596 -3.051 -6.802 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -7.378 -3.881 -5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.541 -6.680 -5.879 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.311 -3.076 -6.321 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.396 -7.942 -5.412 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.173 -4.350 -5.852 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.416 -6.284 -4.907 1.00 0.00 H new ATOM 615 N ALA A 45 -8.874 -2.851 -8.423 1.00 0.00 N ATOM 616 CA ALA A 45 -9.975 -1.947 -8.710 1.00 0.00 C ATOM 617 C ALA A 45 -10.588 -1.464 -7.394 1.00 0.00 C ATOM 618 O ALA A 45 -11.762 -1.714 -7.124 1.00 0.00 O ATOM 619 CB ALA A 45 -10.996 -2.652 -9.605 1.00 0.00 C ATOM 0 H ALA A 45 -8.001 -2.625 -8.901 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.620 -1.070 -9.251 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -11.821 -1.973 -9.820 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -10.518 -2.949 -10.539 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -11.377 -3.537 -9.095 1.00 0.00 H new ATOM 625 N ASN A 46 -9.767 -0.782 -6.610 1.00 0.00 N ATOM 626 CA ASN A 46 -10.214 -0.262 -5.329 1.00 0.00 C ATOM 627 C ASN A 46 -9.630 1.136 -5.118 1.00 0.00 C ATOM 628 O ASN A 46 -8.439 1.281 -4.848 1.00 0.00 O ATOM 629 CB ASN A 46 -9.739 -1.151 -4.178 1.00 0.00 C ATOM 630 CG ASN A 46 -10.247 -0.626 -2.834 1.00 0.00 C ATOM 631 OD1 ASN A 46 -10.985 0.342 -2.755 1.00 0.00 O ATOM 632 ND2 ASN A 46 -9.813 -1.317 -1.784 1.00 0.00 N ATOM 0 H ASN A 46 -8.794 -0.577 -6.837 1.00 0.00 H new ATOM 0 HA ASN A 46 -11.304 -0.235 -5.338 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.093 -2.171 -4.331 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.650 -1.190 -4.169 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.097 -1.046 -0.842 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.196 -2.118 -1.920 1.00 0.00 H new TER 639 ASN A 46