USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 458 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 22 SER OG : rot 90:sc= 2.13 USER MOD Set 1.2: A 47 GLN : amide:sc= 1.04 K(o=3.2,f=0.36) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 38:sc= 0.342 USER MOD Single : A 4 ASN : amide:sc= -0.972 K(o=-0.97,f=-3.2!) USER MOD Single : A 5 MET CE :methyl -140:sc= 0 (180deg=-1.22) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.26 F(o=-2.6!,f=-0.26) USER MOD Single : A 13 TYR OH : rot -124:sc= 0.96 USER MOD Single : A 14 MET CE :methyl -145:sc= -0.101 (180deg=-0.441) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -60:sc= 1.17 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -137:sc= -1.34 (180deg=-2.11!) USER MOD Single : A 34 LYS NZ :NH3+ 149:sc= 2.57 (180deg=-1.45) USER MOD Single : A 35 CYS SG : rot 30:sc= 1.28 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 90:sc= -3.55! USER MOD Single : A 44 TYR OH : rot 180:sc= -0.322 USER MOD Single : A 45 ASN : amide:sc= -0.0403 K(o=-0.04,f=-0.93) USER MOD Single : A 53 SER OG : rot 110:sc= 0.925 USER MOD Single : A 54 ASN : amide:sc= -0.013 X(o=-0.013,f=-0.059) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 19:sc= 0.209 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.718 -2.073 11.551 1.00 0.00 N ATOM 2 CA GLY A 1 -14.413 -2.197 10.855 1.00 0.00 C ATOM 3 C GLY A 1 -14.321 -1.256 9.677 1.00 0.00 C ATOM 4 O GLY A 1 -14.762 -1.586 8.577 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.747 -2.733 12.354 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.835 -1.100 11.898 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.487 -2.299 10.889 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.605 -1.985 11.555 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.278 -3.223 10.513 1.00 0.00 H new ATOM 8 N SER A 2 -13.761 -0.078 9.906 1.00 0.00 N ATOM 9 CA SER A 2 -13.689 0.949 8.878 1.00 0.00 C ATOM 10 C SER A 2 -12.809 0.512 7.708 1.00 0.00 C ATOM 11 O SER A 2 -11.583 0.432 7.830 1.00 0.00 O ATOM 12 CB SER A 2 -13.161 2.252 9.480 1.00 0.00 C ATOM 13 OG SER A 2 -11.935 2.031 10.162 1.00 0.00 O ATOM 0 H SER A 2 -13.348 0.191 10.799 1.00 0.00 H new ATOM 0 HA SER A 2 -14.695 1.111 8.492 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.016 2.990 8.691 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.897 2.664 10.170 1.00 0.00 H new ATOM 0 HG SER A 2 -11.395 1.384 9.662 1.00 0.00 H new ATOM 19 N LEU A 3 -13.449 0.211 6.585 1.00 0.00 N ATOM 20 CA LEU A 3 -12.742 -0.124 5.359 1.00 0.00 C ATOM 21 C LEU A 3 -12.354 1.152 4.622 1.00 0.00 C ATOM 22 O LEU A 3 -12.740 2.249 5.041 1.00 0.00 O ATOM 23 CB LEU A 3 -13.609 -1.008 4.460 1.00 0.00 C ATOM 24 CG LEU A 3 -14.005 -2.359 5.060 1.00 0.00 C ATOM 25 CD1 LEU A 3 -14.872 -3.141 4.085 1.00 0.00 C ATOM 26 CD2 LEU A 3 -12.766 -3.160 5.433 1.00 0.00 C ATOM 0 H LEU A 3 -14.465 0.193 6.500 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.840 -0.678 5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.517 -0.461 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.074 -1.186 3.527 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.583 -2.178 5.966 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.144 -4.099 4.528 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.776 -2.573 3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.318 -3.312 3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.066 -4.118 5.858 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.162 -3.332 4.542 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.181 -2.605 6.166 1.00 0.00 H new ATOM 38 N ASN A 4 -11.607 1.006 3.528 1.00 0.00 N ATOM 39 CA ASN A 4 -11.106 2.151 2.761 1.00 0.00 C ATOM 40 C ASN A 4 -10.257 3.039 3.658 1.00 0.00 C ATOM 41 O ASN A 4 -10.421 4.260 3.693 1.00 0.00 O ATOM 42 CB ASN A 4 -12.259 2.958 2.148 1.00 0.00 C ATOM 43 CG ASN A 4 -13.051 2.161 1.129 1.00 0.00 C ATOM 44 OD1 ASN A 4 -12.526 1.255 0.484 1.00 0.00 O ATOM 45 ND2 ASN A 4 -14.323 2.496 0.976 1.00 0.00 N ATOM 0 H ASN A 4 -11.333 0.100 3.149 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.493 1.774 1.943 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -12.927 3.291 2.942 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.858 3.853 1.672 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -14.905 1.996 0.304 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -14.721 3.254 1.531 1.00 0.00 H new ATOM 52 N MET A 5 -9.336 2.405 4.364 1.00 0.00 N ATOM 53 CA MET A 5 -8.537 3.076 5.381 1.00 0.00 C ATOM 54 C MET A 5 -7.316 3.742 4.759 1.00 0.00 C ATOM 55 O MET A 5 -6.529 3.092 4.074 1.00 0.00 O ATOM 56 CB MET A 5 -8.093 2.063 6.441 1.00 0.00 C ATOM 57 CG MET A 5 -7.620 2.698 7.741 1.00 0.00 C ATOM 58 SD MET A 5 -7.229 1.473 9.007 1.00 0.00 S ATOM 59 CE MET A 5 -6.885 2.533 10.411 1.00 0.00 C ATOM 0 H MET A 5 -9.120 1.415 4.251 1.00 0.00 H new ATOM 0 HA MET A 5 -9.149 3.848 5.848 1.00 0.00 H new ATOM 0 HB2 MET A 5 -8.923 1.391 6.657 1.00 0.00 H new ATOM 0 HB3 MET A 5 -7.288 1.453 6.032 1.00 0.00 H new ATOM 0 HG2 MET A 5 -6.737 3.307 7.544 1.00 0.00 H new ATOM 0 HG3 MET A 5 -8.393 3.369 8.116 1.00 0.00 H new ATOM 0 HE1 MET A 5 -6.034 2.138 10.965 1.00 0.00 H new ATOM 0 HE2 MET A 5 -6.654 3.539 10.060 1.00 0.00 H new ATOM 0 HE3 MET A 5 -7.758 2.568 11.063 1.00 0.00 H new ATOM 69 N PRO A 6 -7.154 5.052 4.971 1.00 0.00 N ATOM 70 CA PRO A 6 -5.992 5.789 4.474 1.00 0.00 C ATOM 71 C PRO A 6 -4.703 5.366 5.177 1.00 0.00 C ATOM 72 O PRO A 6 -4.652 5.286 6.405 1.00 0.00 O ATOM 73 CB PRO A 6 -6.330 7.248 4.794 1.00 0.00 C ATOM 74 CG PRO A 6 -7.307 7.181 5.916 1.00 0.00 C ATOM 75 CD PRO A 6 -8.095 5.920 5.702 1.00 0.00 C ATOM 0 HA PRO A 6 -5.812 5.608 3.414 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.438 7.806 5.080 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.758 7.753 3.928 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.796 7.163 6.878 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.960 8.054 5.918 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.403 5.473 6.647 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.002 6.105 5.126 1.00 0.00 H new ATOM 83 N ALA A 7 -3.669 5.089 4.398 1.00 0.00 N ATOM 84 CA ALA A 7 -2.391 4.673 4.956 1.00 0.00 C ATOM 85 C ALA A 7 -1.234 5.379 4.271 1.00 0.00 C ATOM 86 O ALA A 7 -1.128 5.375 3.047 1.00 0.00 O ATOM 87 CB ALA A 7 -2.230 3.164 4.857 1.00 0.00 C ATOM 0 H ALA A 7 -3.689 5.144 3.380 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.379 4.956 6.009 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.268 2.872 5.279 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.032 2.675 5.410 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.274 2.861 3.811 1.00 0.00 H new ATOM 93 N TYR A 8 -0.372 5.979 5.074 1.00 0.00 N ATOM 94 CA TYR A 8 0.801 6.675 4.575 1.00 0.00 C ATOM 95 C TYR A 8 1.850 5.666 4.125 1.00 0.00 C ATOM 96 O TYR A 8 1.989 4.603 4.730 1.00 0.00 O ATOM 97 CB TYR A 8 1.388 7.569 5.673 1.00 0.00 C ATOM 98 CG TYR A 8 0.419 8.588 6.231 1.00 0.00 C ATOM 99 CD1 TYR A 8 -0.628 9.093 5.465 1.00 0.00 C ATOM 100 CD2 TYR A 8 0.562 9.049 7.534 1.00 0.00 C ATOM 101 CE1 TYR A 8 -1.502 10.027 5.987 1.00 0.00 C ATOM 102 CE2 TYR A 8 -0.310 9.981 8.060 1.00 0.00 C ATOM 103 CZ TYR A 8 -1.339 10.466 7.284 1.00 0.00 C ATOM 104 OH TYR A 8 -2.210 11.393 7.808 1.00 0.00 O ATOM 0 H TYR A 8 -0.466 5.997 6.090 1.00 0.00 H new ATOM 0 HA TYR A 8 0.508 7.294 3.727 1.00 0.00 H new ATOM 0 HB2 TYR A 8 1.743 6.938 6.488 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.257 8.092 5.273 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.759 8.750 4.449 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.369 8.672 8.145 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.310 10.412 5.382 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -0.186 10.328 9.075 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.956 11.594 8.733 1.00 0.00 H new ATOM 114 N VAL A 9 2.581 5.993 3.072 1.00 0.00 N ATOM 115 CA VAL A 9 3.644 5.125 2.591 1.00 0.00 C ATOM 116 C VAL A 9 4.941 5.395 3.349 1.00 0.00 C ATOM 117 O VAL A 9 5.373 6.541 3.474 1.00 0.00 O ATOM 118 CB VAL A 9 3.890 5.295 1.080 1.00 0.00 C ATOM 119 CG1 VAL A 9 5.071 4.447 0.644 1.00 0.00 C ATOM 120 CG2 VAL A 9 2.652 4.922 0.282 1.00 0.00 C ATOM 0 H VAL A 9 2.459 6.851 2.535 1.00 0.00 H new ATOM 0 HA VAL A 9 3.321 4.099 2.769 1.00 0.00 H new ATOM 0 HB VAL A 9 4.115 6.344 0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.236 4.575 -0.426 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.963 4.758 1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.864 3.398 0.856 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.852 5.051 -0.782 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.392 3.882 0.479 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.822 5.565 0.576 1.00 0.00 H new ATOM 130 N LYS A 10 5.557 4.328 3.835 1.00 0.00 N ATOM 131 CA LYS A 10 6.745 4.429 4.677 1.00 0.00 C ATOM 132 C LYS A 10 8.036 4.204 3.881 1.00 0.00 C ATOM 133 O LYS A 10 9.122 4.549 4.344 1.00 0.00 O ATOM 134 CB LYS A 10 6.648 3.410 5.816 1.00 0.00 C ATOM 135 CG LYS A 10 5.526 3.700 6.803 1.00 0.00 C ATOM 136 CD LYS A 10 6.000 4.550 7.973 1.00 0.00 C ATOM 137 CE LYS A 10 6.915 3.759 8.897 1.00 0.00 C ATOM 138 NZ LYS A 10 7.282 4.525 10.119 1.00 0.00 N ATOM 0 H LYS A 10 5.251 3.371 3.659 1.00 0.00 H new ATOM 0 HA LYS A 10 6.785 5.440 5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.499 2.417 5.392 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.596 3.388 6.353 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.714 4.213 6.288 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.122 2.760 7.178 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.528 5.427 7.598 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.139 4.913 8.534 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.421 2.831 9.187 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.821 3.483 8.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.905 3.946 10.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.777 5.398 9.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.420 4.767 10.649 1.00 0.00 H new ATOM 152 N PHE A 11 7.921 3.619 2.693 1.00 0.00 N ATOM 153 CA PHE A 11 9.095 3.319 1.871 1.00 0.00 C ATOM 154 C PHE A 11 8.772 3.410 0.388 1.00 0.00 C ATOM 155 O PHE A 11 7.678 3.050 -0.036 1.00 0.00 O ATOM 156 CB PHE A 11 9.627 1.918 2.170 1.00 0.00 C ATOM 157 CG PHE A 11 10.798 1.887 3.111 1.00 0.00 C ATOM 158 CD1 PHE A 11 12.087 2.036 2.628 1.00 0.00 C ATOM 159 CD2 PHE A 11 10.612 1.693 4.468 1.00 0.00 C ATOM 160 CE1 PHE A 11 13.170 1.994 3.483 1.00 0.00 C ATOM 161 CE2 PHE A 11 11.692 1.652 5.329 1.00 0.00 C ATOM 162 CZ PHE A 11 12.973 1.802 4.836 1.00 0.00 C ATOM 0 H PHE A 11 7.032 3.343 2.277 1.00 0.00 H new ATOM 0 HA PHE A 11 9.853 4.061 2.120 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.821 1.319 2.593 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.917 1.445 1.232 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.247 2.187 1.571 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.612 1.572 4.859 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.171 2.111 3.094 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.534 1.503 6.387 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.819 1.769 5.507 1.00 0.00 H new ATOM 172 N ASN A 12 9.729 3.896 -0.398 1.00 0.00 N ATOM 173 CA ASN A 12 9.578 3.924 -1.851 1.00 0.00 C ATOM 174 C ASN A 12 9.639 2.502 -2.421 1.00 0.00 C ATOM 175 O ASN A 12 10.639 1.792 -2.284 1.00 0.00 O ATOM 176 CB ASN A 12 10.626 4.840 -2.523 1.00 0.00 C ATOM 177 CG ASN A 12 12.058 4.304 -2.512 1.00 0.00 C ATOM 178 OD1 ASN A 12 12.469 3.659 -1.430 1.00 0.00 O flip ATOM 179 ND2 ASN A 12 12.800 4.499 -3.475 1.00 0.00 N flip ATOM 0 H ASN A 12 10.613 4.274 -0.056 1.00 0.00 H new ATOM 0 HA ASN A 12 8.598 4.346 -2.075 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.327 5.011 -3.557 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.613 5.808 -2.023 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.453 4.999 -4.293 1.00 0.00 H new ATOM 0 HD22 ASN A 12 13.762 4.160 -3.454 1.00 0.00 H new ATOM 186 N TYR A 13 8.549 2.082 -3.031 1.00 0.00 N ATOM 187 CA TYR A 13 8.435 0.732 -3.558 1.00 0.00 C ATOM 188 C TYR A 13 7.794 0.761 -4.938 1.00 0.00 C ATOM 189 O TYR A 13 6.588 0.931 -5.061 1.00 0.00 O ATOM 190 CB TYR A 13 7.601 -0.122 -2.597 1.00 0.00 C ATOM 191 CG TYR A 13 7.465 -1.569 -3.003 1.00 0.00 C ATOM 192 CD1 TYR A 13 8.503 -2.464 -2.799 1.00 0.00 C ATOM 193 CD2 TYR A 13 6.289 -2.043 -3.570 1.00 0.00 C ATOM 194 CE1 TYR A 13 8.378 -3.793 -3.149 1.00 0.00 C ATOM 195 CE2 TYR A 13 6.156 -3.373 -3.927 1.00 0.00 C ATOM 196 CZ TYR A 13 7.205 -4.244 -3.713 1.00 0.00 C ATOM 197 OH TYR A 13 7.085 -5.571 -4.054 1.00 0.00 O ATOM 0 H TYR A 13 7.721 2.660 -3.176 1.00 0.00 H new ATOM 0 HA TYR A 13 9.429 0.294 -3.651 1.00 0.00 H new ATOM 0 HB2 TYR A 13 8.052 -0.077 -1.606 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.605 0.314 -2.514 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.426 -2.116 -2.359 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.466 -1.363 -3.735 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.197 -4.477 -2.981 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.237 -3.727 -4.370 1.00 0.00 H new ATOM 0 HH TYR A 13 6.845 -5.645 -5.001 1.00 0.00 H new ATOM 207 N MET A 14 8.594 0.615 -5.978 1.00 0.00 N ATOM 208 CA MET A 14 8.061 0.610 -7.330 1.00 0.00 C ATOM 209 C MET A 14 7.586 -0.786 -7.697 1.00 0.00 C ATOM 210 O MET A 14 8.316 -1.763 -7.523 1.00 0.00 O ATOM 211 CB MET A 14 9.102 1.090 -8.341 1.00 0.00 C ATOM 212 CG MET A 14 9.513 2.540 -8.150 1.00 0.00 C ATOM 213 SD MET A 14 10.557 3.151 -9.491 1.00 0.00 S ATOM 214 CE MET A 14 11.936 2.012 -9.393 1.00 0.00 C ATOM 0 H MET A 14 9.605 0.499 -5.916 1.00 0.00 H new ATOM 0 HA MET A 14 7.218 1.300 -7.361 1.00 0.00 H new ATOM 0 HB2 MET A 14 9.987 0.458 -8.267 1.00 0.00 H new ATOM 0 HB3 MET A 14 8.704 0.964 -9.348 1.00 0.00 H new ATOM 0 HG2 MET A 14 8.620 3.160 -8.079 1.00 0.00 H new ATOM 0 HG3 MET A 14 10.047 2.641 -7.205 1.00 0.00 H new ATOM 0 HE1 MET A 14 12.859 2.536 -9.641 1.00 0.00 H new ATOM 0 HE2 MET A 14 12.007 1.612 -8.381 1.00 0.00 H new ATOM 0 HE3 MET A 14 11.783 1.194 -10.097 1.00 0.00 H new ATOM 224 N ALA A 15 6.359 -0.875 -8.186 1.00 0.00 N ATOM 225 CA ALA A 15 5.792 -2.147 -8.593 1.00 0.00 C ATOM 226 C ALA A 15 6.364 -2.573 -9.936 1.00 0.00 C ATOM 227 O ALA A 15 6.388 -1.788 -10.886 1.00 0.00 O ATOM 228 CB ALA A 15 4.277 -2.053 -8.669 1.00 0.00 C ATOM 0 H ALA A 15 5.736 -0.077 -8.310 1.00 0.00 H new ATOM 0 HA ALA A 15 6.054 -2.898 -7.848 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.868 -3.016 -8.976 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.880 -1.785 -7.690 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.996 -1.291 -9.396 1.00 0.00 H new ATOM 234 N GLU A 16 6.831 -3.807 -10.011 1.00 0.00 N ATOM 235 CA GLU A 16 7.426 -4.316 -11.237 1.00 0.00 C ATOM 236 C GLU A 16 6.579 -5.438 -11.817 1.00 0.00 C ATOM 237 O GLU A 16 6.880 -5.969 -12.890 1.00 0.00 O ATOM 238 CB GLU A 16 8.852 -4.809 -10.976 1.00 0.00 C ATOM 239 CG GLU A 16 9.828 -3.697 -10.628 1.00 0.00 C ATOM 240 CD GLU A 16 11.255 -4.193 -10.522 1.00 0.00 C ATOM 241 OE1 GLU A 16 11.814 -4.622 -11.550 1.00 0.00 O ATOM 242 OE2 GLU A 16 11.821 -4.166 -9.407 1.00 0.00 O ATOM 0 H GLU A 16 6.810 -4.475 -9.240 1.00 0.00 H new ATOM 0 HA GLU A 16 7.466 -3.502 -11.961 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.834 -5.533 -10.161 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.213 -5.334 -11.860 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.773 -2.918 -11.388 1.00 0.00 H new ATOM 0 HG3 GLU A 16 9.533 -3.242 -9.683 1.00 0.00 H new ATOM 249 N ARG A 17 5.530 -5.803 -11.094 1.00 0.00 N ATOM 250 CA ARG A 17 4.627 -6.857 -11.518 1.00 0.00 C ATOM 251 C ARG A 17 3.179 -6.377 -11.457 1.00 0.00 C ATOM 252 O ARG A 17 2.898 -5.280 -10.976 1.00 0.00 O ATOM 253 CB ARG A 17 4.827 -8.093 -10.639 1.00 0.00 C ATOM 254 CG ARG A 17 6.209 -8.710 -10.780 1.00 0.00 C ATOM 255 CD ARG A 17 6.454 -9.796 -9.749 1.00 0.00 C ATOM 256 NE ARG A 17 6.496 -9.261 -8.386 1.00 0.00 N ATOM 257 CZ ARG A 17 6.561 -10.017 -7.291 1.00 0.00 C ATOM 258 NH1 ARG A 17 6.658 -11.337 -7.397 1.00 0.00 N ATOM 259 NH2 ARG A 17 6.560 -9.449 -6.088 1.00 0.00 N ATOM 0 H ARG A 17 5.284 -5.377 -10.201 1.00 0.00 H new ATOM 0 HA ARG A 17 4.850 -7.122 -12.551 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.663 -7.820 -9.597 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.075 -8.839 -10.896 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.319 -9.128 -11.780 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.966 -7.933 -10.675 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.667 -10.547 -9.819 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.395 -10.299 -9.970 1.00 0.00 H new ATOM 0 HE ARG A 17 6.474 -8.248 -8.268 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.683 -11.774 -8.318 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.708 -11.914 -6.557 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.509 -8.434 -6.003 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.610 -10.029 -5.250 1.00 0.00 H new ATOM 273 N GLU A 18 2.270 -7.217 -11.935 1.00 0.00 N ATOM 274 CA GLU A 18 0.858 -6.864 -12.067 1.00 0.00 C ATOM 275 C GLU A 18 0.155 -6.815 -10.707 1.00 0.00 C ATOM 276 O GLU A 18 -0.726 -5.988 -10.481 1.00 0.00 O ATOM 277 CB GLU A 18 0.184 -7.879 -13.010 1.00 0.00 C ATOM 278 CG GLU A 18 -1.331 -7.768 -13.119 1.00 0.00 C ATOM 279 CD GLU A 18 -2.057 -8.575 -12.058 1.00 0.00 C ATOM 280 OE1 GLU A 18 -1.510 -9.606 -11.606 1.00 0.00 O ATOM 281 OE2 GLU A 18 -3.190 -8.199 -11.693 1.00 0.00 O ATOM 0 H GLU A 18 2.489 -8.164 -12.243 1.00 0.00 H new ATOM 0 HA GLU A 18 0.778 -5.862 -12.489 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.612 -7.763 -14.006 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.434 -8.884 -12.671 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.621 -6.721 -13.034 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.646 -8.107 -14.106 1.00 0.00 H new ATOM 288 N ASP A 19 0.570 -7.684 -9.798 1.00 0.00 N ATOM 289 CA ASP A 19 -0.102 -7.833 -8.509 1.00 0.00 C ATOM 290 C ASP A 19 0.577 -7.002 -7.426 1.00 0.00 C ATOM 291 O ASP A 19 0.423 -7.268 -6.233 1.00 0.00 O ATOM 292 CB ASP A 19 -0.127 -9.309 -8.106 1.00 0.00 C ATOM 293 CG ASP A 19 1.260 -9.916 -8.031 1.00 0.00 C ATOM 294 OD1 ASP A 19 1.949 -9.970 -9.074 1.00 0.00 O ATOM 295 OD2 ASP A 19 1.657 -10.370 -6.936 1.00 0.00 O ATOM 0 H ASP A 19 1.372 -8.301 -9.927 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.124 -7.468 -8.614 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.616 -9.409 -7.137 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.726 -9.868 -8.825 1.00 0.00 H new ATOM 300 N GLU A 20 1.305 -5.979 -7.847 1.00 0.00 N ATOM 301 CA GLU A 20 1.995 -5.097 -6.917 1.00 0.00 C ATOM 302 C GLU A 20 1.458 -3.678 -7.019 1.00 0.00 C ATOM 303 O GLU A 20 0.783 -3.324 -7.985 1.00 0.00 O ATOM 304 CB GLU A 20 3.495 -5.086 -7.183 1.00 0.00 C ATOM 305 CG GLU A 20 4.169 -6.411 -6.917 1.00 0.00 C ATOM 306 CD GLU A 20 5.638 -6.378 -7.265 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.980 -5.968 -8.390 1.00 0.00 O ATOM 308 OE2 GLU A 20 6.461 -6.776 -6.420 1.00 0.00 O ATOM 0 H GLU A 20 1.434 -5.738 -8.830 1.00 0.00 H new ATOM 0 HA GLU A 20 1.815 -5.479 -5.912 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.669 -4.802 -8.221 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.960 -4.321 -6.561 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.051 -6.673 -5.866 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.676 -7.191 -7.497 1.00 0.00 H new ATOM 315 N LEU A 21 1.776 -2.864 -6.027 1.00 0.00 N ATOM 316 CA LEU A 21 1.372 -1.468 -6.024 1.00 0.00 C ATOM 317 C LEU A 21 2.593 -0.590 -5.761 1.00 0.00 C ATOM 318 O LEU A 21 3.327 -0.817 -4.801 1.00 0.00 O ATOM 319 CB LEU A 21 0.311 -1.235 -4.947 1.00 0.00 C ATOM 320 CG LEU A 21 -0.753 -0.184 -5.257 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.701 -0.034 -4.077 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.132 1.159 -5.616 1.00 0.00 C ATOM 0 H LEU A 21 2.316 -3.148 -5.209 1.00 0.00 H new ATOM 0 HA LEU A 21 0.946 -1.209 -6.993 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.191 -2.182 -4.752 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.817 -0.947 -4.026 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.316 -0.526 -6.126 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.455 0.718 -4.309 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.189 -0.988 -3.879 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.139 0.276 -3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.922 1.879 -5.830 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.469 1.517 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.501 1.043 -6.495 1.00 0.00 H new ATOM 334 N SER A 22 2.818 0.395 -6.620 1.00 0.00 N ATOM 335 CA SER A 22 3.927 1.316 -6.439 1.00 0.00 C ATOM 336 C SER A 22 3.651 2.283 -5.295 1.00 0.00 C ATOM 337 O SER A 22 2.751 3.115 -5.377 1.00 0.00 O ATOM 338 CB SER A 22 4.197 2.090 -7.719 1.00 0.00 C ATOM 339 OG SER A 22 4.512 1.219 -8.793 1.00 0.00 O ATOM 0 H SER A 22 2.248 0.575 -7.446 1.00 0.00 H new ATOM 0 HA SER A 22 4.811 0.728 -6.191 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.322 2.687 -7.977 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.021 2.785 -7.559 1.00 0.00 H new ATOM 0 HG SER A 22 3.688 0.959 -9.256 1.00 0.00 H new ATOM 345 N LEU A 23 4.421 2.160 -4.231 1.00 0.00 N ATOM 346 CA LEU A 23 4.272 3.025 -3.081 1.00 0.00 C ATOM 347 C LEU A 23 5.348 4.101 -3.093 1.00 0.00 C ATOM 348 O LEU A 23 6.519 3.821 -3.345 1.00 0.00 O ATOM 349 CB LEU A 23 4.358 2.221 -1.782 1.00 0.00 C ATOM 350 CG LEU A 23 3.336 1.094 -1.626 1.00 0.00 C ATOM 351 CD1 LEU A 23 3.431 0.492 -0.235 1.00 0.00 C ATOM 352 CD2 LEU A 23 1.927 1.601 -1.889 1.00 0.00 C ATOM 0 H LEU A 23 5.161 1.463 -4.141 1.00 0.00 H new ATOM 0 HA LEU A 23 3.291 3.497 -3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.357 1.792 -1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.243 2.908 -0.944 1.00 0.00 H new ATOM 0 HG LEU A 23 3.561 0.321 -2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.699 -0.309 -0.135 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.432 0.090 -0.080 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.230 1.262 0.509 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.218 0.782 -1.772 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.687 2.393 -1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.865 1.993 -2.904 1.00 0.00 H new ATOM 364 N ILE A 24 4.947 5.331 -2.830 1.00 0.00 N ATOM 365 CA ILE A 24 5.877 6.447 -2.788 1.00 0.00 C ATOM 366 C ILE A 24 5.949 7.007 -1.384 1.00 0.00 C ATOM 367 O ILE A 24 4.951 7.486 -0.852 1.00 0.00 O ATOM 368 CB ILE A 24 5.460 7.577 -3.753 1.00 0.00 C ATOM 369 CG1 ILE A 24 5.470 7.075 -5.196 1.00 0.00 C ATOM 370 CG2 ILE A 24 6.369 8.787 -3.586 1.00 0.00 C ATOM 371 CD1 ILE A 24 6.832 6.612 -5.681 1.00 0.00 C ATOM 0 H ILE A 24 3.977 5.585 -2.641 1.00 0.00 H new ATOM 0 HA ILE A 24 6.852 6.069 -3.097 1.00 0.00 H new ATOM 0 HB ILE A 24 4.444 7.886 -3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.764 6.250 -5.287 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.115 7.872 -5.849 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.059 9.573 -4.275 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.301 9.154 -2.562 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.399 8.501 -3.801 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.754 6.271 -6.713 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.539 7.440 -5.624 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.182 5.792 -5.054 1.00 0.00 H new ATOM 383 N LYS A 25 7.119 6.916 -0.776 1.00 0.00 N ATOM 384 CA LYS A 25 7.326 7.493 0.542 1.00 0.00 C ATOM 385 C LYS A 25 6.922 8.962 0.515 1.00 0.00 C ATOM 386 O LYS A 25 7.460 9.749 -0.265 1.00 0.00 O ATOM 387 CB LYS A 25 8.792 7.360 0.962 1.00 0.00 C ATOM 388 CG LYS A 25 9.076 7.907 2.353 1.00 0.00 C ATOM 389 CD LYS A 25 10.565 7.944 2.646 1.00 0.00 C ATOM 390 CE LYS A 25 10.845 8.565 4.005 1.00 0.00 C ATOM 391 NZ LYS A 25 12.300 8.784 4.233 1.00 0.00 N ATOM 0 H LYS A 25 7.936 6.451 -1.171 1.00 0.00 H new ATOM 0 HA LYS A 25 6.713 6.958 1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.078 6.309 0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.418 7.884 0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.662 8.912 2.441 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.573 7.289 3.097 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.969 6.932 2.616 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.076 8.515 1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.319 9.517 4.083 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.450 7.917 4.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.444 9.209 5.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.800 7.873 4.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.674 9.423 3.503 1.00 0.00 H new ATOM 405 N GLY A 26 5.971 9.320 1.361 1.00 0.00 N ATOM 406 CA GLY A 26 5.446 10.666 1.344 1.00 0.00 C ATOM 407 C GLY A 26 3.981 10.710 0.953 1.00 0.00 C ATOM 408 O GLY A 26 3.271 11.659 1.288 1.00 0.00 O ATOM 0 H GLY A 26 5.554 8.703 2.058 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.570 11.114 2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.024 11.270 0.645 1.00 0.00 H new ATOM 412 N THR A 27 3.521 9.689 0.240 1.00 0.00 N ATOM 413 CA THR A 27 2.141 9.657 -0.222 1.00 0.00 C ATOM 414 C THR A 27 1.265 8.797 0.683 1.00 0.00 C ATOM 415 O THR A 27 1.729 8.240 1.682 1.00 0.00 O ATOM 416 CB THR A 27 2.037 9.141 -1.671 1.00 0.00 C ATOM 417 OG1 THR A 27 2.536 7.800 -1.760 1.00 0.00 O ATOM 418 CG2 THR A 27 2.817 10.036 -2.619 1.00 0.00 C ATOM 0 H THR A 27 4.079 8.879 -0.029 1.00 0.00 H new ATOM 0 HA THR A 27 1.782 10.686 -0.188 1.00 0.00 H new ATOM 0 HB THR A 27 0.986 9.154 -1.958 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.474 7.780 -1.475 1.00 0.00 H new ATOM 0 HG21 THR A 27 2.730 9.653 -3.636 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.415 11.048 -2.577 1.00 0.00 H new ATOM 0 HG23 THR A 27 3.867 10.050 -2.325 1.00 0.00 H new ATOM 426 N LYS A 28 -0.003 8.688 0.319 1.00 0.00 N ATOM 427 CA LYS A 28 -0.970 7.954 1.108 1.00 0.00 C ATOM 428 C LYS A 28 -1.847 7.092 0.202 1.00 0.00 C ATOM 429 O LYS A 28 -2.288 7.540 -0.857 1.00 0.00 O ATOM 430 CB LYS A 28 -1.821 8.940 1.900 1.00 0.00 C ATOM 431 CG LYS A 28 -2.919 8.288 2.713 1.00 0.00 C ATOM 432 CD LYS A 28 -3.872 9.328 3.289 1.00 0.00 C ATOM 433 CE LYS A 28 -4.462 10.223 2.205 1.00 0.00 C ATOM 434 NZ LYS A 28 -5.356 11.270 2.767 1.00 0.00 N ATOM 0 H LYS A 28 -0.386 9.105 -0.529 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.449 7.293 1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.174 9.507 2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.269 9.654 1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.474 7.591 2.086 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.479 7.707 3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.678 8.825 3.823 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.342 9.942 4.017 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.654 10.698 1.649 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.021 9.612 1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.734 11.855 1.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.142 10.818 3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.818 11.870 3.424 1.00 0.00 H new ATOM 448 N VAL A 29 -2.093 5.856 0.615 1.00 0.00 N ATOM 449 CA VAL A 29 -2.892 4.934 -0.179 1.00 0.00 C ATOM 450 C VAL A 29 -4.220 4.635 0.512 1.00 0.00 C ATOM 451 O VAL A 29 -4.409 4.969 1.684 1.00 0.00 O ATOM 452 CB VAL A 29 -2.143 3.608 -0.447 1.00 0.00 C ATOM 453 CG1 VAL A 29 -0.733 3.898 -0.926 1.00 0.00 C ATOM 454 CG2 VAL A 29 -2.118 2.724 0.799 1.00 0.00 C ATOM 0 H VAL A 29 -1.751 5.469 1.495 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.081 5.421 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.677 3.064 -1.226 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.212 2.959 -1.113 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.774 4.480 -1.847 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.199 4.464 -0.163 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.585 1.799 0.578 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.612 3.250 1.609 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.139 2.491 1.100 1.00 0.00 H new ATOM 464 N ILE A 30 -5.134 4.019 -0.221 1.00 0.00 N ATOM 465 CA ILE A 30 -6.440 3.666 0.314 1.00 0.00 C ATOM 466 C ILE A 30 -6.536 2.158 0.512 1.00 0.00 C ATOM 467 O ILE A 30 -6.631 1.411 -0.458 1.00 0.00 O ATOM 468 CB ILE A 30 -7.566 4.114 -0.641 1.00 0.00 C ATOM 469 CG1 ILE A 30 -7.436 5.601 -0.956 1.00 0.00 C ATOM 470 CG2 ILE A 30 -8.933 3.808 -0.050 1.00 0.00 C ATOM 471 CD1 ILE A 30 -7.674 6.506 0.234 1.00 0.00 C ATOM 0 H ILE A 30 -4.994 3.751 -1.195 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.557 4.176 1.270 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.468 3.553 -1.571 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.438 5.792 -1.351 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.145 5.859 -1.743 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.710 4.133 -0.742 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -9.024 2.735 0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -9.047 4.336 0.897 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.563 7.546 -0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -8.682 6.346 0.617 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.948 6.279 1.015 1.00 0.00 H new ATOM 483 N VAL A 31 -6.496 1.704 1.754 1.00 0.00 N ATOM 484 CA VAL A 31 -6.565 0.277 2.028 1.00 0.00 C ATOM 485 C VAL A 31 -8.015 -0.184 2.071 1.00 0.00 C ATOM 486 O VAL A 31 -8.715 0.031 3.060 1.00 0.00 O ATOM 487 CB VAL A 31 -5.886 -0.094 3.360 1.00 0.00 C ATOM 488 CG1 VAL A 31 -5.744 -1.602 3.477 1.00 0.00 C ATOM 489 CG2 VAL A 31 -4.535 0.588 3.497 1.00 0.00 C ATOM 0 H VAL A 31 -6.417 2.295 2.581 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.032 -0.224 1.220 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.518 0.260 4.174 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.263 -1.850 4.423 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.730 -2.064 3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.137 -1.975 2.652 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.080 0.307 4.447 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.886 0.278 2.678 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.668 1.669 3.464 1.00 0.00 H new ATOM 499 N MET A 32 -8.458 -0.813 0.993 1.00 0.00 N ATOM 500 CA MET A 32 -9.834 -1.277 0.884 1.00 0.00 C ATOM 501 C MET A 32 -10.031 -2.582 1.640 1.00 0.00 C ATOM 502 O MET A 32 -11.058 -2.793 2.286 1.00 0.00 O ATOM 503 CB MET A 32 -10.206 -1.477 -0.581 1.00 0.00 C ATOM 504 CG MET A 32 -10.316 -0.180 -1.360 1.00 0.00 C ATOM 505 SD MET A 32 -10.274 -0.442 -3.140 1.00 0.00 S ATOM 506 CE MET A 32 -8.684 -1.249 -3.287 1.00 0.00 C ATOM 0 H MET A 32 -7.881 -1.015 0.176 1.00 0.00 H new ATOM 0 HA MET A 32 -10.481 -0.518 1.324 1.00 0.00 H new ATOM 0 HB2 MET A 32 -9.458 -2.113 -1.054 1.00 0.00 H new ATOM 0 HB3 MET A 32 -11.157 -2.007 -0.637 1.00 0.00 H new ATOM 0 HG2 MET A 32 -11.244 0.324 -1.092 1.00 0.00 H new ATOM 0 HG3 MET A 32 -9.499 0.483 -1.074 1.00 0.00 H new ATOM 0 HE1 MET A 32 -8.148 -0.843 -4.145 1.00 0.00 H new ATOM 0 HE2 MET A 32 -8.103 -1.076 -2.381 1.00 0.00 H new ATOM 0 HE3 MET A 32 -8.831 -2.320 -3.425 1.00 0.00 H new ATOM 516 N GLU A 33 -9.035 -3.454 1.563 1.00 0.00 N ATOM 517 CA GLU A 33 -9.118 -4.768 2.178 1.00 0.00 C ATOM 518 C GLU A 33 -7.812 -5.098 2.896 1.00 0.00 C ATOM 519 O GLU A 33 -6.727 -4.780 2.407 1.00 0.00 O ATOM 520 CB GLU A 33 -9.451 -5.826 1.114 1.00 0.00 C ATOM 521 CG GLU A 33 -9.530 -7.251 1.642 1.00 0.00 C ATOM 522 CD GLU A 33 -8.308 -8.075 1.284 1.00 0.00 C ATOM 523 OE1 GLU A 33 -7.333 -8.070 2.059 1.00 0.00 O ATOM 524 OE2 GLU A 33 -8.324 -8.723 0.217 1.00 0.00 O ATOM 0 H GLU A 33 -8.157 -3.272 1.078 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.917 -4.768 2.919 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.404 -5.570 0.652 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.695 -5.784 0.330 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.642 -7.227 2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.420 -7.735 1.240 1.00 0.00 H new ATOM 531 N LYS A 34 -7.929 -5.707 4.067 1.00 0.00 N ATOM 532 CA LYS A 34 -6.772 -6.070 4.866 1.00 0.00 C ATOM 533 C LYS A 34 -6.778 -7.553 5.192 1.00 0.00 C ATOM 534 O LYS A 34 -7.643 -8.033 5.928 1.00 0.00 O ATOM 535 CB LYS A 34 -6.742 -5.267 6.168 1.00 0.00 C ATOM 536 CG LYS A 34 -6.329 -3.822 5.988 1.00 0.00 C ATOM 537 CD LYS A 34 -6.320 -3.088 7.315 1.00 0.00 C ATOM 538 CE LYS A 34 -5.540 -1.793 7.230 1.00 0.00 C ATOM 539 NZ LYS A 34 -5.570 -1.051 8.514 1.00 0.00 N ATOM 0 H LYS A 34 -8.823 -5.961 4.486 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.883 -5.840 4.279 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.731 -5.298 6.625 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.054 -5.747 6.864 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.338 -3.777 5.537 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -7.015 -3.327 5.300 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.344 -2.877 7.622 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.883 -3.727 8.082 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.507 -2.007 6.957 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.955 -1.169 6.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.687 -0.513 8.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.378 -0.396 8.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.666 -1.724 9.301 1.00 0.00 H new ATOM 553 N CYS A 35 -5.827 -8.277 4.630 1.00 0.00 N ATOM 554 CA CYS A 35 -5.624 -9.667 4.985 1.00 0.00 C ATOM 555 C CYS A 35 -4.999 -9.751 6.375 1.00 0.00 C ATOM 556 O CYS A 35 -4.382 -8.786 6.841 1.00 0.00 O ATOM 557 CB CYS A 35 -4.735 -10.356 3.945 1.00 0.00 C ATOM 558 SG CYS A 35 -5.420 -10.355 2.271 1.00 0.00 S ATOM 0 H CYS A 35 -5.182 -7.923 3.924 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.585 -10.181 5.000 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.764 -9.862 3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.563 -11.387 4.255 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.161 -9.300 2.106 1.00 0.00 H new ATOM 564 N SER A 36 -5.171 -10.897 7.033 1.00 0.00 N ATOM 565 CA SER A 36 -4.685 -11.102 8.397 1.00 0.00 C ATOM 566 C SER A 36 -3.209 -10.721 8.523 1.00 0.00 C ATOM 567 O SER A 36 -2.804 -10.092 9.501 1.00 0.00 O ATOM 568 CB SER A 36 -4.893 -12.564 8.807 1.00 0.00 C ATOM 569 OG SER A 36 -4.699 -12.748 10.201 1.00 0.00 O ATOM 0 H SER A 36 -5.649 -11.706 6.637 1.00 0.00 H new ATOM 0 HA SER A 36 -5.254 -10.455 9.065 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.900 -12.879 8.534 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.200 -13.199 8.256 1.00 0.00 H new ATOM 0 HG SER A 36 -4.841 -13.690 10.429 1.00 0.00 H new ATOM 575 N ASP A 37 -2.416 -11.092 7.525 1.00 0.00 N ATOM 576 CA ASP A 37 -0.998 -10.765 7.507 1.00 0.00 C ATOM 577 C ASP A 37 -0.450 -10.911 6.097 1.00 0.00 C ATOM 578 O ASP A 37 -1.044 -11.601 5.266 1.00 0.00 O ATOM 579 CB ASP A 37 -0.211 -11.659 8.478 1.00 0.00 C ATOM 580 CG ASP A 37 -0.319 -13.138 8.156 1.00 0.00 C ATOM 581 OD1 ASP A 37 0.474 -13.633 7.327 1.00 0.00 O ATOM 582 OD2 ASP A 37 -1.183 -13.822 8.755 1.00 0.00 O ATOM 0 H ASP A 37 -2.735 -11.622 6.714 1.00 0.00 H new ATOM 0 HA ASP A 37 -0.882 -9.731 7.832 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.839 -11.366 8.460 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.572 -11.488 9.492 1.00 0.00 H new ATOM 587 N GLY A 38 0.669 -10.251 5.825 1.00 0.00 N ATOM 588 CA GLY A 38 1.283 -10.344 4.517 1.00 0.00 C ATOM 589 C GLY A 38 1.068 -9.098 3.683 1.00 0.00 C ATOM 590 O GLY A 38 1.677 -8.054 3.937 1.00 0.00 O ATOM 0 H GLY A 38 1.162 -9.653 6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.353 -10.519 4.633 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.875 -11.205 3.988 1.00 0.00 H new ATOM 594 N TRP A 39 0.211 -9.207 2.684 1.00 0.00 N ATOM 595 CA TRP A 39 -0.060 -8.096 1.784 1.00 0.00 C ATOM 596 C TRP A 39 -1.466 -7.550 2.001 1.00 0.00 C ATOM 597 O TRP A 39 -2.375 -8.286 2.382 1.00 0.00 O ATOM 598 CB TRP A 39 0.109 -8.539 0.325 1.00 0.00 C ATOM 599 CG TRP A 39 1.520 -8.914 -0.043 1.00 0.00 C ATOM 600 CD1 TRP A 39 2.260 -9.947 0.465 1.00 0.00 C ATOM 601 CD2 TRP A 39 2.351 -8.272 -1.018 1.00 0.00 C ATOM 602 NE1 TRP A 39 3.502 -9.971 -0.120 1.00 0.00 N ATOM 603 CE2 TRP A 39 3.579 -8.956 -1.037 1.00 0.00 C ATOM 604 CE3 TRP A 39 2.178 -7.180 -1.874 1.00 0.00 C ATOM 605 CZ2 TRP A 39 4.628 -8.585 -1.875 1.00 0.00 C ATOM 606 CZ3 TRP A 39 3.219 -6.815 -2.709 1.00 0.00 C ATOM 607 CH2 TRP A 39 4.430 -7.516 -2.703 1.00 0.00 C ATOM 0 H TRP A 39 -0.312 -10.057 2.473 1.00 0.00 H new ATOM 0 HA TRP A 39 0.656 -7.303 2.001 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -0.543 -9.392 0.137 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -0.224 -7.733 -0.329 1.00 0.00 H new ATOM 0 HD1 TRP A 39 1.917 -10.642 1.217 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.246 -10.636 0.093 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.248 -6.631 -1.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 5.564 -9.123 -1.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.095 -5.975 -3.377 1.00 0.00 H new ATOM 0 HH2 TRP A 39 5.224 -7.206 -3.366 1.00 0.00 H new ATOM 618 N TRP A 40 -1.626 -6.254 1.767 1.00 0.00 N ATOM 619 CA TRP A 40 -2.925 -5.604 1.890 1.00 0.00 C ATOM 620 C TRP A 40 -3.411 -5.115 0.533 1.00 0.00 C ATOM 621 O TRP A 40 -2.607 -4.838 -0.360 1.00 0.00 O ATOM 622 CB TRP A 40 -2.855 -4.430 2.869 1.00 0.00 C ATOM 623 CG TRP A 40 -2.859 -4.843 4.309 1.00 0.00 C ATOM 624 CD1 TRP A 40 -3.137 -6.081 4.803 1.00 0.00 C ATOM 625 CD2 TRP A 40 -2.593 -4.009 5.440 1.00 0.00 C ATOM 626 NE1 TRP A 40 -3.066 -6.072 6.174 1.00 0.00 N ATOM 627 CE2 TRP A 40 -2.731 -4.810 6.590 1.00 0.00 C ATOM 628 CE3 TRP A 40 -2.249 -2.663 5.593 1.00 0.00 C ATOM 629 CZ2 TRP A 40 -2.540 -4.308 7.872 1.00 0.00 C ATOM 630 CZ3 TRP A 40 -2.061 -2.166 6.869 1.00 0.00 C ATOM 631 CH2 TRP A 40 -2.207 -2.987 7.992 1.00 0.00 C ATOM 0 H TRP A 40 -0.869 -5.629 1.490 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.632 -6.339 2.275 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.951 -3.855 2.668 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -3.701 -3.767 2.688 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -3.379 -6.946 4.203 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.235 -6.873 6.783 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.132 -2.023 4.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.651 -4.938 8.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.797 -1.127 7.001 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -2.053 -2.568 8.976 1.00 0.00 H new ATOM 642 N ARG A 41 -4.725 -5.007 0.383 1.00 0.00 N ATOM 643 CA ARG A 41 -5.315 -4.559 -0.868 1.00 0.00 C ATOM 644 C ARG A 41 -5.604 -3.063 -0.799 1.00 0.00 C ATOM 645 O ARG A 41 -6.471 -2.624 -0.038 1.00 0.00 O ATOM 646 CB ARG A 41 -6.605 -5.324 -1.154 1.00 0.00 C ATOM 647 CG ARG A 41 -7.048 -5.240 -2.603 1.00 0.00 C ATOM 648 CD ARG A 41 -8.455 -5.775 -2.793 1.00 0.00 C ATOM 649 NE ARG A 41 -8.652 -7.091 -2.183 1.00 0.00 N ATOM 650 CZ ARG A 41 -9.451 -8.031 -2.684 1.00 0.00 C ATOM 651 NH1 ARG A 41 -10.058 -7.843 -3.851 1.00 0.00 N ATOM 652 NH2 ARG A 41 -9.633 -9.159 -2.013 1.00 0.00 N ATOM 0 H ARG A 41 -5.402 -5.224 1.115 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.609 -4.752 -1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -6.465 -6.371 -0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.398 -4.934 -0.516 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.005 -4.203 -2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.357 -5.805 -3.228 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.167 -5.071 -2.363 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -8.673 -5.838 -3.859 1.00 0.00 H new ATOM 0 HE ARG A 41 -8.147 -7.301 -1.322 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.913 -6.975 -4.367 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.669 -8.566 -4.230 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.163 -9.302 -1.119 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.244 -9.884 -2.390 1.00 0.00 H new ATOM 666 N GLY A 42 -4.886 -2.285 -1.592 1.00 0.00 N ATOM 667 CA GLY A 42 -5.024 -0.844 -1.539 1.00 0.00 C ATOM 668 C GLY A 42 -5.091 -0.206 -2.911 1.00 0.00 C ATOM 669 O GLY A 42 -4.902 -0.877 -3.928 1.00 0.00 O ATOM 0 H GLY A 42 -4.208 -2.626 -2.274 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.926 -0.591 -0.982 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.182 -0.424 -0.989 1.00 0.00 H new ATOM 673 N SER A 43 -5.369 1.087 -2.934 1.00 0.00 N ATOM 674 CA SER A 43 -5.442 1.853 -4.168 1.00 0.00 C ATOM 675 C SER A 43 -4.584 3.115 -4.057 1.00 0.00 C ATOM 676 O SER A 43 -4.565 3.768 -3.007 1.00 0.00 O ATOM 677 CB SER A 43 -6.904 2.214 -4.448 1.00 0.00 C ATOM 678 OG SER A 43 -7.500 2.829 -3.322 1.00 0.00 O ATOM 0 H SER A 43 -5.551 1.637 -2.095 1.00 0.00 H new ATOM 0 HA SER A 43 -5.057 1.255 -4.995 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.959 2.886 -5.305 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.460 1.314 -4.712 1.00 0.00 H new ATOM 0 HG SER A 43 -7.372 3.799 -3.373 1.00 0.00 H new ATOM 684 N TYR A 44 -3.864 3.449 -5.124 1.00 0.00 N ATOM 685 CA TYR A 44 -2.995 4.622 -5.118 1.00 0.00 C ATOM 686 C TYR A 44 -2.826 5.204 -6.521 1.00 0.00 C ATOM 687 O TYR A 44 -2.273 4.553 -7.409 1.00 0.00 O ATOM 688 CB TYR A 44 -1.628 4.263 -4.526 1.00 0.00 C ATOM 689 CG TYR A 44 -0.565 5.309 -4.765 1.00 0.00 C ATOM 690 CD1 TYR A 44 -0.548 6.488 -4.040 1.00 0.00 C ATOM 691 CD2 TYR A 44 0.414 5.114 -5.727 1.00 0.00 C ATOM 692 CE1 TYR A 44 0.417 7.449 -4.268 1.00 0.00 C ATOM 693 CE2 TYR A 44 1.383 6.064 -5.959 1.00 0.00 C ATOM 694 CZ TYR A 44 1.381 7.230 -5.231 1.00 0.00 C ATOM 695 OH TYR A 44 2.348 8.179 -5.466 1.00 0.00 O ATOM 0 H TYR A 44 -3.865 2.927 -6.000 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.467 5.383 -4.497 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.737 4.108 -3.453 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.295 3.317 -4.952 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.301 6.659 -3.285 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.417 4.201 -6.304 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.417 8.366 -3.697 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.141 5.894 -6.709 1.00 0.00 H new ATOM 0 HH TYR A 44 2.948 7.866 -6.175 1.00 0.00 H new ATOM 705 N ASN A 45 -3.308 6.436 -6.696 1.00 0.00 N ATOM 706 CA ASN A 45 -3.137 7.207 -7.935 1.00 0.00 C ATOM 707 C ASN A 45 -3.736 6.496 -9.143 1.00 0.00 C ATOM 708 O ASN A 45 -4.912 6.670 -9.460 1.00 0.00 O ATOM 709 CB ASN A 45 -1.654 7.536 -8.185 1.00 0.00 C ATOM 710 CG ASN A 45 -1.439 8.452 -9.382 1.00 0.00 C ATOM 711 OD1 ASN A 45 -1.273 7.993 -10.511 1.00 0.00 O ATOM 712 ND2 ASN A 45 -1.431 9.755 -9.140 1.00 0.00 N ATOM 0 H ASN A 45 -3.833 6.934 -5.977 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.682 8.141 -7.801 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.238 8.007 -7.295 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.104 6.608 -8.341 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.284 10.415 -9.904 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.572 10.098 -8.190 1.00 0.00 H new ATOM 719 N GLY A 46 -2.920 5.700 -9.800 1.00 0.00 N ATOM 720 CA GLY A 46 -3.349 5.002 -10.991 1.00 0.00 C ATOM 721 C GLY A 46 -3.338 3.499 -10.826 1.00 0.00 C ATOM 722 O GLY A 46 -3.923 2.776 -11.630 1.00 0.00 O ATOM 0 H GLY A 46 -1.953 5.520 -9.528 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.356 5.327 -11.254 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.699 5.276 -11.821 1.00 0.00 H new ATOM 726 N GLN A 47 -2.692 3.020 -9.775 1.00 0.00 N ATOM 727 CA GLN A 47 -2.587 1.588 -9.548 1.00 0.00 C ATOM 728 C GLN A 47 -3.467 1.149 -8.396 1.00 0.00 C ATOM 729 O GLN A 47 -3.734 1.911 -7.466 1.00 0.00 O ATOM 730 CB GLN A 47 -1.146 1.164 -9.270 1.00 0.00 C ATOM 731 CG GLN A 47 -0.258 1.136 -10.498 1.00 0.00 C ATOM 732 CD GLN A 47 1.020 0.352 -10.260 1.00 0.00 C ATOM 733 OE1 GLN A 47 2.032 0.901 -9.826 1.00 0.00 O ATOM 734 NE2 GLN A 47 0.975 -0.942 -10.530 1.00 0.00 N ATOM 0 H GLN A 47 -2.235 3.598 -9.070 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.925 1.102 -10.463 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.713 1.846 -8.538 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -1.152 0.173 -8.817 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.805 0.693 -11.330 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.008 2.157 -10.788 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.116 -1.359 -10.889 1.00 0.00 H new ATOM 0 HE22 GLN A 47 1.799 -1.523 -10.380 1.00 0.00 H new ATOM 743 N VAL A 48 -3.910 -0.088 -8.475 1.00 0.00 N ATOM 744 CA VAL A 48 -4.670 -0.707 -7.419 1.00 0.00 C ATOM 745 C VAL A 48 -4.169 -2.133 -7.248 1.00 0.00 C ATOM 746 O VAL A 48 -3.656 -2.722 -8.202 1.00 0.00 O ATOM 747 CB VAL A 48 -6.180 -0.712 -7.749 1.00 0.00 C ATOM 748 CG1 VAL A 48 -6.541 -1.865 -8.676 1.00 0.00 C ATOM 749 CG2 VAL A 48 -7.010 -0.742 -6.477 1.00 0.00 C ATOM 0 H VAL A 48 -3.750 -0.693 -9.280 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.537 -0.142 -6.497 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.411 0.213 -8.277 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -7.610 -1.840 -8.889 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.983 -1.771 -9.608 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.289 -2.811 -8.196 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.069 -0.745 -6.734 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -6.772 -1.641 -5.908 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.785 0.138 -5.875 1.00 0.00 H new ATOM 759 N GLY A 49 -4.276 -2.681 -6.054 1.00 0.00 N ATOM 760 CA GLY A 49 -3.881 -4.054 -5.867 1.00 0.00 C ATOM 761 C GLY A 49 -3.286 -4.318 -4.505 1.00 0.00 C ATOM 762 O GLY A 49 -3.877 -3.959 -3.490 1.00 0.00 O ATOM 0 H GLY A 49 -4.625 -2.207 -5.221 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.749 -4.698 -6.009 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.154 -4.325 -6.633 1.00 0.00 H new ATOM 766 N TRP A 50 -2.110 -4.926 -4.479 1.00 0.00 N ATOM 767 CA TRP A 50 -1.535 -5.417 -3.235 1.00 0.00 C ATOM 768 C TRP A 50 -0.235 -4.701 -2.898 1.00 0.00 C ATOM 769 O TRP A 50 0.585 -4.425 -3.774 1.00 0.00 O ATOM 770 CB TRP A 50 -1.300 -6.926 -3.333 1.00 0.00 C ATOM 771 CG TRP A 50 -2.533 -7.667 -3.734 1.00 0.00 C ATOM 772 CD1 TRP A 50 -2.901 -8.020 -5.001 1.00 0.00 C ATOM 773 CD2 TRP A 50 -3.574 -8.124 -2.867 1.00 0.00 C ATOM 774 NE1 TRP A 50 -4.112 -8.666 -4.974 1.00 0.00 N ATOM 775 CE2 TRP A 50 -4.544 -8.746 -3.675 1.00 0.00 C ATOM 776 CE3 TRP A 50 -3.776 -8.073 -1.486 1.00 0.00 C ATOM 777 CZ2 TRP A 50 -5.701 -9.306 -3.145 1.00 0.00 C ATOM 778 CZ3 TRP A 50 -4.925 -8.632 -0.962 1.00 0.00 C ATOM 779 CH2 TRP A 50 -5.875 -9.239 -1.791 1.00 0.00 C ATOM 0 H TRP A 50 -1.535 -5.092 -5.305 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.242 -5.211 -2.431 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -0.509 -7.122 -4.057 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.951 -7.300 -2.371 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -2.325 -7.820 -5.892 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -4.609 -9.028 -5.788 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.048 -7.605 -0.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -6.436 -9.777 -3.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -5.093 -8.600 0.104 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -6.765 -9.664 -1.351 1.00 0.00 H new ATOM 790 N PHE A 51 -0.059 -4.401 -1.620 1.00 0.00 N ATOM 791 CA PHE A 51 1.157 -3.768 -1.136 1.00 0.00 C ATOM 792 C PHE A 51 1.570 -4.387 0.203 1.00 0.00 C ATOM 793 O PHE A 51 0.727 -4.913 0.935 1.00 0.00 O ATOM 794 CB PHE A 51 0.957 -2.250 -0.993 1.00 0.00 C ATOM 795 CG PHE A 51 -0.047 -1.856 0.051 1.00 0.00 C ATOM 796 CD1 PHE A 51 0.342 -1.689 1.365 1.00 0.00 C ATOM 797 CD2 PHE A 51 -1.376 -1.654 -0.281 1.00 0.00 C ATOM 798 CE1 PHE A 51 -0.570 -1.327 2.332 1.00 0.00 C ATOM 799 CE2 PHE A 51 -2.296 -1.294 0.684 1.00 0.00 C ATOM 800 CZ PHE A 51 -1.890 -1.128 1.993 1.00 0.00 C ATOM 0 H PHE A 51 -0.750 -4.588 -0.894 1.00 0.00 H new ATOM 0 HA PHE A 51 1.953 -3.937 -1.861 1.00 0.00 H new ATOM 0 HB2 PHE A 51 1.915 -1.790 -0.751 1.00 0.00 H new ATOM 0 HB3 PHE A 51 0.642 -1.844 -1.955 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.375 -1.844 1.639 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -1.696 -1.779 -1.305 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -0.250 -1.199 3.356 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.331 -1.143 0.415 1.00 0.00 H new ATOM 0 HZ PHE A 51 -2.606 -0.843 2.750 1.00 0.00 H new ATOM 810 N PRO A 52 2.873 -4.354 0.532 1.00 0.00 N ATOM 811 CA PRO A 52 3.388 -4.893 1.797 1.00 0.00 C ATOM 812 C PRO A 52 2.954 -4.060 3.003 1.00 0.00 C ATOM 813 O PRO A 52 3.125 -2.841 3.025 1.00 0.00 O ATOM 814 CB PRO A 52 4.915 -4.839 1.625 1.00 0.00 C ATOM 815 CG PRO A 52 5.148 -4.573 0.173 1.00 0.00 C ATOM 816 CD PRO A 52 3.950 -3.808 -0.302 1.00 0.00 C ATOM 0 HA PRO A 52 3.008 -5.896 1.992 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.351 -4.053 2.242 1.00 0.00 H new ATOM 0 HB3 PRO A 52 5.377 -5.778 1.930 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.063 -3.999 0.023 1.00 0.00 H new ATOM 0 HG3 PRO A 52 5.262 -5.505 -0.381 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.071 -2.734 -0.157 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.762 -3.967 -1.364 1.00 0.00 H new ATOM 824 N SER A 53 2.409 -4.730 4.013 1.00 0.00 N ATOM 825 CA SER A 53 1.861 -4.061 5.187 1.00 0.00 C ATOM 826 C SER A 53 2.936 -3.353 6.014 1.00 0.00 C ATOM 827 O SER A 53 2.638 -2.416 6.754 1.00 0.00 O ATOM 828 CB SER A 53 1.128 -5.073 6.049 1.00 0.00 C ATOM 829 OG SER A 53 0.642 -4.489 7.243 1.00 0.00 O ATOM 0 H SER A 53 2.335 -5.747 4.041 1.00 0.00 H new ATOM 0 HA SER A 53 1.171 -3.294 4.836 1.00 0.00 H new ATOM 0 HB2 SER A 53 0.296 -5.496 5.486 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.799 -5.897 6.294 1.00 0.00 H new ATOM 0 HG SER A 53 -0.336 -4.439 7.208 1.00 0.00 H new ATOM 835 N ASN A 54 4.182 -3.795 5.885 1.00 0.00 N ATOM 836 CA ASN A 54 5.280 -3.245 6.681 1.00 0.00 C ATOM 837 C ASN A 54 5.635 -1.824 6.239 1.00 0.00 C ATOM 838 O ASN A 54 6.183 -1.037 7.010 1.00 0.00 O ATOM 839 CB ASN A 54 6.515 -4.148 6.575 1.00 0.00 C ATOM 840 CG ASN A 54 7.692 -3.629 7.380 1.00 0.00 C ATOM 841 OD1 ASN A 54 8.516 -2.862 6.874 1.00 0.00 O ATOM 842 ND2 ASN A 54 7.783 -4.045 8.632 1.00 0.00 N ATOM 0 H ASN A 54 4.460 -4.533 5.238 1.00 0.00 H new ATOM 0 HA ASN A 54 4.950 -3.204 7.719 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.258 -5.150 6.920 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.807 -4.236 5.528 1.00 0.00 H new ATOM 0 HD21 ASN A 54 8.556 -3.732 9.219 1.00 0.00 H new ATOM 0 HD22 ASN A 54 7.080 -4.679 9.011 1.00 0.00 H new ATOM 849 N TYR A 55 5.294 -1.485 5.006 1.00 0.00 N ATOM 850 CA TYR A 55 5.731 -0.224 4.427 1.00 0.00 C ATOM 851 C TYR A 55 4.609 0.810 4.394 1.00 0.00 C ATOM 852 O TYR A 55 4.647 1.744 3.592 1.00 0.00 O ATOM 853 CB TYR A 55 6.285 -0.456 3.019 1.00 0.00 C ATOM 854 CG TYR A 55 7.481 -1.382 2.988 1.00 0.00 C ATOM 855 CD1 TYR A 55 8.670 -1.036 3.620 1.00 0.00 C ATOM 856 CD2 TYR A 55 7.425 -2.601 2.325 1.00 0.00 C ATOM 857 CE1 TYR A 55 9.766 -1.875 3.592 1.00 0.00 C ATOM 858 CE2 TYR A 55 8.518 -3.448 2.293 1.00 0.00 C ATOM 859 CZ TYR A 55 9.685 -3.079 2.927 1.00 0.00 C ATOM 860 OH TYR A 55 10.779 -3.921 2.896 1.00 0.00 O ATOM 0 H TYR A 55 4.720 -2.061 4.390 1.00 0.00 H new ATOM 0 HA TYR A 55 6.520 0.175 5.064 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.497 -0.871 2.391 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.566 0.503 2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.738 -0.093 4.143 1.00 0.00 H new ATOM 0 HD2 TYR A 55 6.513 -2.893 1.826 1.00 0.00 H new ATOM 0 HE1 TYR A 55 10.682 -1.589 4.088 1.00 0.00 H new ATOM 0 HE2 TYR A 55 8.457 -4.393 1.774 1.00 0.00 H new ATOM 0 HH TYR A 55 10.556 -4.729 2.388 1.00 0.00 H new ATOM 870 N VAL A 56 3.627 0.663 5.278 1.00 0.00 N ATOM 871 CA VAL A 56 2.550 1.644 5.383 1.00 0.00 C ATOM 872 C VAL A 56 2.282 2.040 6.833 1.00 0.00 C ATOM 873 O VAL A 56 2.767 1.405 7.771 1.00 0.00 O ATOM 874 CB VAL A 56 1.231 1.164 4.747 1.00 0.00 C ATOM 875 CG1 VAL A 56 1.376 1.067 3.238 1.00 0.00 C ATOM 876 CG2 VAL A 56 0.792 -0.165 5.346 1.00 0.00 C ATOM 0 H VAL A 56 3.554 -0.120 5.928 1.00 0.00 H new ATOM 0 HA VAL A 56 2.903 2.512 4.825 1.00 0.00 H new ATOM 0 HB VAL A 56 0.454 1.897 4.966 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.436 0.727 2.803 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.629 2.047 2.833 1.00 0.00 H new ATOM 0 HG13 VAL A 56 2.167 0.358 2.993 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.141 -0.483 4.881 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.561 -0.916 5.167 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.641 -0.048 6.419 1.00 0.00 H new ATOM 886 N THR A 57 1.523 3.109 6.995 1.00 0.00 N ATOM 887 CA THR A 57 1.132 3.614 8.300 1.00 0.00 C ATOM 888 C THR A 57 -0.204 4.354 8.200 1.00 0.00 C ATOM 889 O THR A 57 -0.278 5.459 7.664 1.00 0.00 O ATOM 890 CB THR A 57 2.230 4.535 8.877 1.00 0.00 C ATOM 891 OG1 THR A 57 3.277 3.739 9.453 1.00 0.00 O ATOM 892 CG2 THR A 57 1.684 5.502 9.916 1.00 0.00 C ATOM 0 H THR A 57 1.157 3.657 6.217 1.00 0.00 H new ATOM 0 HA THR A 57 1.009 2.771 8.980 1.00 0.00 H new ATOM 0 HB THR A 57 2.624 5.131 8.054 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.225 2.826 9.101 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.494 6.128 10.292 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.920 6.132 9.461 1.00 0.00 H new ATOM 0 HG23 THR A 57 1.247 4.940 10.741 1.00 0.00 H new ATOM 900 N GLU A 58 -1.261 3.713 8.682 1.00 0.00 N ATOM 901 CA GLU A 58 -2.600 4.276 8.604 1.00 0.00 C ATOM 902 C GLU A 58 -2.724 5.529 9.462 1.00 0.00 C ATOM 903 O GLU A 58 -2.697 6.651 8.952 1.00 0.00 O ATOM 904 CB GLU A 58 -3.647 3.245 9.025 1.00 0.00 C ATOM 905 CG GLU A 58 -3.546 1.933 8.265 1.00 0.00 C ATOM 906 CD GLU A 58 -2.680 0.907 8.973 1.00 0.00 C ATOM 907 OE1 GLU A 58 -1.448 1.090 9.031 1.00 0.00 O ATOM 908 OE2 GLU A 58 -3.242 -0.082 9.486 1.00 0.00 O ATOM 0 H GLU A 58 -1.215 2.799 9.133 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.779 4.554 7.566 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.542 3.047 10.092 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -4.641 3.667 8.876 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.546 1.522 8.124 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.137 2.124 7.273 1.00 0.00 H new ATOM 915 N GLU A 59 -2.853 5.337 10.765 1.00 0.00 N ATOM 916 CA GLU A 59 -2.987 6.446 11.690 1.00 0.00 C ATOM 917 C GLU A 59 -2.048 6.249 12.874 1.00 0.00 C ATOM 918 O GLU A 59 -2.432 5.683 13.900 1.00 0.00 O ATOM 919 CB GLU A 59 -4.440 6.588 12.164 1.00 0.00 C ATOM 920 CG GLU A 59 -5.416 6.894 11.035 1.00 0.00 C ATOM 921 CD GLU A 59 -6.855 6.988 11.500 1.00 0.00 C ATOM 922 OE1 GLU A 59 -7.263 8.068 11.973 1.00 0.00 O ATOM 923 OE2 GLU A 59 -7.590 5.982 11.394 1.00 0.00 O ATOM 0 H GLU A 59 -2.868 4.417 11.206 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.713 7.367 11.175 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.745 5.666 12.658 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -4.496 7.382 12.908 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -5.132 7.834 10.562 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -5.337 6.118 10.274 1.00 0.00 H new ATOM 930 N GLY A 60 -0.808 6.681 12.706 1.00 0.00 N ATOM 931 CA GLY A 60 0.184 6.525 13.751 1.00 0.00 C ATOM 932 C GLY A 60 0.815 7.845 14.141 1.00 0.00 C ATOM 933 O GLY A 60 0.109 8.799 14.469 1.00 0.00 O ATOM 0 H GLY A 60 -0.469 7.139 11.860 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -0.281 6.074 14.627 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.960 5.839 13.413 1.00 0.00 H new ATOM 937 N ASP A 61 2.141 7.905 14.081 1.00 0.00 N ATOM 938 CA ASP A 61 2.879 9.096 14.481 1.00 0.00 C ATOM 939 C ASP A 61 4.108 9.275 13.595 1.00 0.00 C ATOM 940 O ASP A 61 5.194 8.794 13.971 1.00 0.00 O ATOM 941 CB ASP A 61 3.291 8.991 15.956 1.00 0.00 C ATOM 942 CG ASP A 61 4.125 10.166 16.428 1.00 0.00 C ATOM 943 OD1 ASP A 61 3.749 11.325 16.153 1.00 0.00 O ATOM 944 OD2 ASP A 61 5.148 9.937 17.115 1.00 0.00 O ATOM 0 H ASP A 61 2.729 7.137 13.757 1.00 0.00 H new ATOM 0 HA ASP A 61 2.235 9.968 14.361 1.00 0.00 H new ATOM 0 HB2 ASP A 61 2.395 8.919 16.573 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.855 8.070 16.104 1.00 0.00 H new TER 949 ASP A 61