USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 348 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 28 THR OG1 : rot -34:sc= 1.21 USER MOD Set 1.2: A 29 GLN : amide:sc= 0 X(o=1.2,f=0.77) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -2.28 X(o=-2.3,f=-2) USER MOD Single : A 4 LYS NZ :NH3+ 137:sc= -0.399 (180deg=-1.69!) USER MOD Single : A 5 GLN : amide:sc= -0.0443 X(o=-0.044,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -77:sc= 0.621 USER MOD Single : A 12 GLN : amide:sc=-0.00455 X(o=-0.0046,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0754 K(o=-0.075,f=-2.6) USER MOD Single : A 24 MET CE :methyl -126:sc= -0.0274 (180deg=-0.0523) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0442 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 167:sc= -0.969 (180deg=-1.71!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.263 17.742 9.100 1.00 33.11 N ATOM 2 CA GLY A 1 -7.778 18.972 9.696 1.00 43.44 C ATOM 3 C GLY A 1 -8.185 19.111 11.150 1.00 64.42 C ATOM 4 O GLY A 1 -9.133 19.832 11.470 1.00 71.14 O ATOM 0 H1 GLY A 1 -7.959 17.694 8.107 1.00 33.11 H new ATOM 0 H2 GLY A 1 -7.877 16.928 9.620 1.00 33.11 H new ATOM 0 H3 GLY A 1 -9.302 17.720 9.145 1.00 33.11 H new ATOM 0 HA2 GLY A 1 -6.691 19.004 9.621 1.00 43.44 H new ATOM 0 HA3 GLY A 1 -8.162 19.822 9.132 1.00 43.44 H new ATOM 10 N ILE A 2 -7.472 18.419 12.032 1.00 13.42 N ATOM 11 CA ILE A 2 -7.767 18.470 13.459 1.00 10.21 C ATOM 12 C ILE A 2 -6.590 19.044 14.243 1.00 62.44 C ATOM 13 O ILE A 2 -6.770 19.651 15.298 1.00 30.22 O ATOM 14 CB ILE A 2 -8.107 17.074 14.013 1.00 73.12 C ATOM 15 CG1 ILE A 2 -6.916 16.129 13.841 1.00 50.03 C ATOM 16 CG2 ILE A 2 -9.338 16.514 13.316 1.00 62.10 C ATOM 17 CD1 ILE A 2 -6.068 15.992 15.087 1.00 34.34 C ATOM 0 H ILE A 2 -6.687 17.817 11.784 1.00 13.42 H new ATOM 0 HA ILE A 2 -8.633 19.121 13.580 1.00 10.21 H new ATOM 0 HB ILE A 2 -8.324 17.165 15.077 1.00 73.12 H new ATOM 0 HG12 ILE A 2 -7.283 15.144 13.551 1.00 50.03 H new ATOM 0 HG13 ILE A 2 -6.291 16.490 13.024 1.00 50.03 H new ATOM 0 HG21 ILE A 2 -9.566 15.527 13.718 1.00 62.10 H new ATOM 0 HG22 ILE A 2 -10.185 17.179 13.484 1.00 62.10 H new ATOM 0 HG23 ILE A 2 -9.146 16.434 12.246 1.00 62.10 H new ATOM 0 HD11 ILE A 2 -5.243 15.307 14.892 1.00 34.34 H new ATOM 0 HD12 ILE A 2 -5.671 16.968 15.366 1.00 34.34 H new ATOM 0 HD13 ILE A 2 -6.678 15.602 15.901 1.00 34.34 H new ATOM 29 N HIS A 3 -5.385 18.844 13.718 1.00 5.44 N ATOM 30 CA HIS A 3 -4.177 19.344 14.368 1.00 23.54 C ATOM 31 C HIS A 3 -3.524 20.441 13.531 1.00 65.20 C ATOM 32 O HIS A 3 -3.707 20.500 12.315 1.00 52.45 O ATOM 33 CB HIS A 3 -3.188 18.202 14.597 1.00 5.24 C ATOM 34 CG HIS A 3 -2.992 17.328 13.398 1.00 20.44 C ATOM 35 ND1 HIS A 3 -2.420 17.773 12.226 1.00 11.00 N ATOM 36 CD2 HIS A 3 -3.300 16.025 13.192 1.00 20.14 C ATOM 37 CE1 HIS A 3 -2.383 16.782 11.351 1.00 24.24 C ATOM 38 NE2 HIS A 3 -2.911 15.711 11.913 1.00 25.24 N ATOM 0 H HIS A 3 -5.219 18.341 12.847 1.00 5.44 H new ATOM 0 HA HIS A 3 -4.460 19.768 15.331 1.00 23.54 H new ATOM 0 HB2 HIS A 3 -2.226 18.620 14.892 1.00 5.24 H new ATOM 0 HB3 HIS A 3 -3.539 17.590 15.428 1.00 5.24 H new ATOM 0 HD2 HIS A 3 -3.765 15.357 13.902 1.00 20.14 H new ATOM 0 HE1 HIS A 3 -1.988 16.839 10.347 1.00 24.24 H new ATOM 0 HE2 HIS A 3 -3.013 14.798 11.469 1.00 25.24 H new ATOM 46 N LYS A 4 -2.763 21.308 14.190 1.00 65.41 N ATOM 47 CA LYS A 4 -2.082 22.401 13.509 1.00 50.23 C ATOM 48 C LYS A 4 -0.568 22.238 13.596 1.00 52.12 C ATOM 49 O LYS A 4 0.169 22.727 12.739 1.00 24.12 O ATOM 50 CB LYS A 4 -2.495 23.743 14.116 1.00 33.31 C ATOM 51 CG LYS A 4 -3.960 24.082 13.901 1.00 22.10 C ATOM 52 CD LYS A 4 -4.194 24.707 12.536 1.00 23.31 C ATOM 53 CE LYS A 4 -3.931 26.205 12.555 1.00 14.33 C ATOM 54 NZ LYS A 4 -2.504 26.521 12.274 1.00 54.42 N ATOM 0 H LYS A 4 -2.603 21.274 15.197 1.00 65.41 H new ATOM 0 HA LYS A 4 -2.373 22.378 12.459 1.00 50.23 H new ATOM 0 HB2 LYS A 4 -2.287 23.728 15.186 1.00 33.31 H new ATOM 0 HB3 LYS A 4 -1.881 24.533 13.683 1.00 33.31 H new ATOM 0 HG2 LYS A 4 -4.561 23.178 13.996 1.00 22.10 H new ATOM 0 HG3 LYS A 4 -4.293 24.769 14.679 1.00 22.10 H new ATOM 0 HD2 LYS A 4 -3.544 24.232 11.801 1.00 23.31 H new ATOM 0 HD3 LYS A 4 -5.221 24.521 12.221 1.00 23.31 H new ATOM 0 HE2 LYS A 4 -4.564 26.694 11.815 1.00 14.33 H new ATOM 0 HE3 LYS A 4 -4.208 26.610 13.528 1.00 14.33 H new ATOM 0 HZ1 LYS A 4 -2.449 27.327 11.619 1.00 54.42 H new ATOM 0 HZ2 LYS A 4 -2.021 26.764 13.162 1.00 54.42 H new ATOM 0 HZ3 LYS A 4 -2.043 25.693 11.844 1.00 54.42 H new ATOM 68 N GLN A 5 -0.109 21.545 14.635 1.00 33.54 N ATOM 69 CA GLN A 5 1.317 21.318 14.833 1.00 24.54 C ATOM 70 C GLN A 5 1.919 20.582 13.641 1.00 71.42 C ATOM 71 O GLN A 5 2.820 21.092 12.973 1.00 34.33 O ATOM 72 CB GLN A 5 1.554 20.517 16.115 1.00 34.15 C ATOM 73 CG GLN A 5 3.023 20.368 16.474 1.00 75.44 C ATOM 74 CD GLN A 5 3.241 20.152 17.958 1.00 42.25 C ATOM 75 OE1 GLN A 5 4.111 20.776 18.567 1.00 31.24 O ATOM 76 NE2 GLN A 5 2.452 19.263 18.550 1.00 12.24 N ATOM 0 H GLN A 5 -0.705 21.132 15.352 1.00 33.54 H new ATOM 0 HA GLN A 5 1.806 22.288 14.924 1.00 24.54 H new ATOM 0 HB2 GLN A 5 1.034 21.004 16.940 1.00 34.15 H new ATOM 0 HB3 GLN A 5 1.114 19.526 16.002 1.00 34.15 H new ATOM 0 HG2 GLN A 5 3.445 19.528 15.922 1.00 75.44 H new ATOM 0 HG3 GLN A 5 3.563 21.260 16.157 1.00 75.44 H new ATOM 0 HE21 GLN A 5 1.744 18.768 18.007 1.00 12.24 H new ATOM 0 HE22 GLN A 5 2.554 19.075 19.547 1.00 12.24 H new ATOM 85 N LYS A 6 1.418 19.380 13.378 1.00 43.13 N ATOM 86 CA LYS A 6 1.906 18.574 12.266 1.00 64.12 C ATOM 87 C LYS A 6 1.982 19.400 10.986 1.00 22.12 C ATOM 88 O LYS A 6 2.981 19.357 10.269 1.00 12.12 O ATOM 89 CB LYS A 6 0.997 17.361 12.052 1.00 71.05 C ATOM 90 CG LYS A 6 0.791 16.525 13.303 1.00 72.32 C ATOM 91 CD LYS A 6 2.115 16.053 13.882 1.00 53.45 C ATOM 92 CE LYS A 6 1.930 14.833 14.773 1.00 4.42 C ATOM 93 NZ LYS A 6 3.185 14.041 14.897 1.00 34.41 N ATOM 0 H LYS A 6 0.673 18.942 13.921 1.00 43.13 H new ATOM 0 HA LYS A 6 2.910 18.229 12.513 1.00 64.12 H new ATOM 0 HB2 LYS A 6 0.027 17.704 11.691 1.00 71.05 H new ATOM 0 HB3 LYS A 6 1.424 16.732 11.271 1.00 71.05 H new ATOM 0 HG2 LYS A 6 0.255 17.111 14.049 1.00 72.32 H new ATOM 0 HG3 LYS A 6 0.168 15.662 13.067 1.00 72.32 H new ATOM 0 HD2 LYS A 6 2.803 15.812 13.071 1.00 53.45 H new ATOM 0 HD3 LYS A 6 2.570 16.859 14.457 1.00 53.45 H new ATOM 0 HE2 LYS A 6 1.603 15.152 15.763 1.00 4.42 H new ATOM 0 HE3 LYS A 6 1.141 14.201 14.365 1.00 4.42 H new ATOM 0 HZ1 LYS A 6 3.017 13.219 15.512 1.00 34.41 H new ATOM 0 HZ2 LYS A 6 3.484 13.715 13.956 1.00 34.41 H new ATOM 0 HZ3 LYS A 6 3.931 14.636 15.310 1.00 34.41 H new ATOM 107 N GLU A 7 0.920 20.148 10.708 1.00 52.03 N ATOM 108 CA GLU A 7 0.867 20.984 9.513 1.00 43.42 C ATOM 109 C GLU A 7 2.145 21.808 9.371 1.00 74.00 C ATOM 110 O GLU A 7 2.690 21.941 8.276 1.00 53.51 O ATOM 111 CB GLU A 7 -0.347 21.911 9.567 1.00 14.12 C ATOM 112 CG GLU A 7 -1.638 21.252 9.111 1.00 73.30 C ATOM 113 CD GLU A 7 -2.829 22.186 9.182 1.00 15.04 C ATOM 114 OE1 GLU A 7 -2.622 23.417 9.121 1.00 3.33 O ATOM 115 OE2 GLU A 7 -3.968 21.689 9.300 1.00 2.24 O ATOM 0 H GLU A 7 0.085 20.193 11.292 1.00 52.03 H new ATOM 0 HA GLU A 7 0.777 20.331 8.645 1.00 43.42 H new ATOM 0 HB2 GLU A 7 -0.474 22.270 10.588 1.00 14.12 H new ATOM 0 HB3 GLU A 7 -0.155 22.784 8.943 1.00 14.12 H new ATOM 0 HG2 GLU A 7 -1.519 20.899 8.087 1.00 73.30 H new ATOM 0 HG3 GLU A 7 -1.832 20.375 9.729 1.00 73.30 H new ATOM 122 N LYS A 8 2.614 22.360 10.485 1.00 40.03 N ATOM 123 CA LYS A 8 3.826 23.170 10.485 1.00 62.21 C ATOM 124 C LYS A 8 4.951 22.466 9.736 1.00 31.40 C ATOM 125 O LYS A 8 5.683 23.090 8.967 1.00 75.12 O ATOM 126 CB LYS A 8 4.263 23.467 11.922 1.00 40.51 C ATOM 127 CG LYS A 8 3.197 24.158 12.752 1.00 35.44 C ATOM 128 CD LYS A 8 2.787 25.488 12.141 1.00 24.22 C ATOM 129 CE LYS A 8 2.242 26.441 13.194 1.00 52.31 C ATOM 130 NZ LYS A 8 0.779 26.260 13.401 1.00 73.13 N ATOM 0 H LYS A 8 2.173 22.261 11.399 1.00 40.03 H new ATOM 0 HA LYS A 8 3.607 24.108 9.976 1.00 62.21 H new ATOM 0 HB2 LYS A 8 4.541 22.532 12.409 1.00 40.51 H new ATOM 0 HB3 LYS A 8 5.156 24.092 11.899 1.00 40.51 H new ATOM 0 HG2 LYS A 8 2.324 23.511 12.836 1.00 35.44 H new ATOM 0 HG3 LYS A 8 3.571 24.321 13.763 1.00 35.44 H new ATOM 0 HD2 LYS A 8 3.646 25.943 11.647 1.00 24.22 H new ATOM 0 HD3 LYS A 8 2.030 25.320 11.375 1.00 24.22 H new ATOM 0 HE2 LYS A 8 2.765 26.279 14.136 1.00 52.31 H new ATOM 0 HE3 LYS A 8 2.442 27.469 12.892 1.00 52.31 H new ATOM 0 HZ1 LYS A 8 0.446 26.927 14.126 1.00 73.13 H new ATOM 0 HZ2 LYS A 8 0.277 26.440 12.508 1.00 73.13 H new ATOM 0 HZ3 LYS A 8 0.591 25.286 13.714 1.00 73.13 H new ATOM 144 N SER A 9 5.084 21.163 9.962 1.00 43.01 N ATOM 145 CA SER A 9 6.121 20.375 9.310 1.00 54.22 C ATOM 146 C SER A 9 5.999 20.466 7.791 1.00 62.24 C ATOM 147 O SER A 9 4.913 20.308 7.236 1.00 22.35 O ATOM 148 CB SER A 9 6.038 18.913 9.753 1.00 2.13 C ATOM 149 OG SER A 9 5.176 18.173 8.907 1.00 64.15 O ATOM 0 H SER A 9 4.485 20.631 10.593 1.00 43.01 H new ATOM 0 HA SER A 9 7.089 20.781 9.605 1.00 54.22 H new ATOM 0 HB2 SER A 9 7.033 18.469 9.741 1.00 2.13 H new ATOM 0 HB3 SER A 9 5.678 18.861 10.780 1.00 2.13 H new ATOM 0 HG SER A 9 4.244 18.370 9.137 1.00 64.15 H new ATOM 155 N ARG A 10 7.122 20.719 7.126 1.00 25.04 N ATOM 156 CA ARG A 10 7.142 20.832 5.674 1.00 61.55 C ATOM 157 C ARG A 10 7.858 19.640 5.044 1.00 20.43 C ATOM 158 O ARG A 10 7.480 19.172 3.968 1.00 5.23 O ATOM 159 CB ARG A 10 7.826 22.133 5.251 1.00 74.31 C ATOM 160 CG ARG A 10 7.917 22.312 3.744 1.00 43.12 C ATOM 161 CD ARG A 10 8.028 23.780 3.362 1.00 3.24 C ATOM 162 NE ARG A 10 7.499 24.040 2.027 1.00 0.20 N ATOM 163 CZ ARG A 10 7.624 25.205 1.402 1.00 74.24 C ATOM 164 NH1 ARG A 10 8.255 26.212 1.987 1.00 44.53 N ATOM 165 NH2 ARG A 10 7.116 25.364 0.185 1.00 50.24 N ATOM 0 H ARG A 10 8.030 20.850 7.571 1.00 25.04 H new ATOM 0 HA ARG A 10 6.110 20.841 5.322 1.00 61.55 H new ATOM 0 HB2 ARG A 10 7.280 22.975 5.676 1.00 74.31 H new ATOM 0 HB3 ARG A 10 8.831 22.159 5.673 1.00 74.31 H new ATOM 0 HG2 ARG A 10 8.783 21.770 3.364 1.00 43.12 H new ATOM 0 HG3 ARG A 10 7.036 21.878 3.271 1.00 43.12 H new ATOM 0 HD2 ARG A 10 7.488 24.386 4.090 1.00 3.24 H new ATOM 0 HD3 ARG A 10 9.073 24.087 3.404 1.00 3.24 H new ATOM 0 HE ARG A 10 7.007 23.286 1.548 1.00 0.20 H new ATOM 0 HH11 ARG A 10 8.647 26.094 2.921 1.00 44.53 H new ATOM 0 HH12 ARG A 10 8.349 27.105 1.503 1.00 44.53 H new ATOM 0 HH21 ARG A 10 6.630 24.591 -0.270 1.00 50.24 H new ATOM 0 HH22 ARG A 10 7.212 26.259 -0.295 1.00 50.24 H new ATOM 179 N LEU A 11 8.892 19.154 5.723 1.00 12.03 N ATOM 180 CA LEU A 11 9.661 18.017 5.229 1.00 0.42 C ATOM 181 C LEU A 11 9.345 16.757 6.030 1.00 40.13 C ATOM 182 O LEU A 11 9.237 15.667 5.473 1.00 53.23 O ATOM 183 CB LEU A 11 11.159 18.319 5.304 1.00 0.32 C ATOM 184 CG LEU A 11 11.642 19.010 6.581 1.00 12.20 C ATOM 185 CD1 LEU A 11 13.059 18.574 6.920 1.00 31.12 C ATOM 186 CD2 LEU A 11 11.569 20.522 6.429 1.00 30.22 C ATOM 0 H LEU A 11 9.216 19.528 6.615 1.00 12.03 H new ATOM 0 HA LEU A 11 9.382 17.845 4.189 1.00 0.42 H new ATOM 0 HB2 LEU A 11 11.704 17.382 5.194 1.00 0.32 H new ATOM 0 HB3 LEU A 11 11.426 18.945 4.453 1.00 0.32 H new ATOM 0 HG LEU A 11 10.987 18.715 7.401 1.00 12.20 H new ATOM 0 HD11 LEU A 11 13.386 19.075 7.831 1.00 31.12 H new ATOM 0 HD12 LEU A 11 13.081 17.495 7.072 1.00 31.12 H new ATOM 0 HD13 LEU A 11 13.727 18.839 6.100 1.00 31.12 H new ATOM 0 HD21 LEU A 11 11.916 20.997 7.347 1.00 30.22 H new ATOM 0 HD22 LEU A 11 12.200 20.835 5.597 1.00 30.22 H new ATOM 0 HD23 LEU A 11 10.538 20.819 6.234 1.00 30.22 H new ATOM 198 N GLN A 12 9.194 16.919 7.341 1.00 62.23 N ATOM 199 CA GLN A 12 8.888 15.794 8.218 1.00 33.42 C ATOM 200 C GLN A 12 7.739 14.963 7.655 1.00 64.54 C ATOM 201 O GLN A 12 7.770 13.733 7.700 1.00 52.51 O ATOM 202 CB GLN A 12 8.533 16.295 9.620 1.00 40.53 C ATOM 203 CG GLN A 12 8.873 15.306 10.723 1.00 51.10 C ATOM 204 CD GLN A 12 10.328 15.381 11.144 1.00 3.24 C ATOM 205 OE1 GLN A 12 10.690 16.158 12.029 1.00 43.31 O ATOM 206 NE2 GLN A 12 11.170 14.573 10.513 1.00 72.45 N ATOM 0 H GLN A 12 9.278 17.816 7.819 1.00 62.23 H new ATOM 0 HA GLN A 12 9.774 15.161 8.280 1.00 33.42 H new ATOM 0 HB2 GLN A 12 9.060 17.231 9.807 1.00 40.53 H new ATOM 0 HB3 GLN A 12 7.467 16.517 9.658 1.00 40.53 H new ATOM 0 HG2 GLN A 12 8.238 15.499 11.588 1.00 51.10 H new ATOM 0 HG3 GLN A 12 8.649 14.295 10.382 1.00 51.10 H new ATOM 0 HE21 GLN A 12 10.826 13.945 9.786 1.00 72.45 H new ATOM 0 HE22 GLN A 12 12.161 14.579 10.755 1.00 72.45 H new ATOM 215 N GLY A 13 6.726 15.643 7.129 1.00 62.35 N ATOM 216 CA GLY A 13 5.581 14.950 6.565 1.00 3.02 C ATOM 217 C GLY A 13 5.986 13.832 5.625 1.00 42.20 C ATOM 218 O GLY A 13 5.334 12.788 5.576 1.00 10.30 O ATOM 0 H GLY A 13 6.677 16.661 7.083 1.00 62.35 H new ATOM 0 HA2 GLY A 13 4.974 14.540 7.372 1.00 3.02 H new ATOM 0 HA3 GLY A 13 4.956 15.664 6.028 1.00 3.02 H new ATOM 222 N GLY A 14 7.061 14.051 4.876 1.00 24.40 N ATOM 223 CA GLY A 14 7.531 13.044 3.941 1.00 0.12 C ATOM 224 C GLY A 14 7.621 11.667 4.568 1.00 51.51 C ATOM 225 O GLY A 14 7.411 10.656 3.898 1.00 20.23 O ATOM 0 H GLY A 14 7.615 14.907 4.899 1.00 24.40 H new ATOM 0 HA2 GLY A 14 6.858 13.006 3.084 1.00 0.12 H new ATOM 0 HA3 GLY A 14 8.512 13.333 3.564 1.00 0.12 H new ATOM 229 N VAL A 15 7.938 11.626 5.859 1.00 33.40 N ATOM 230 CA VAL A 15 8.058 10.363 6.577 1.00 71.44 C ATOM 231 C VAL A 15 6.854 9.465 6.315 1.00 71.43 C ATOM 232 O VAL A 15 6.970 8.240 6.301 1.00 43.43 O ATOM 233 CB VAL A 15 8.192 10.590 8.095 1.00 11.43 C ATOM 234 CG1 VAL A 15 6.860 11.021 8.690 1.00 61.25 C ATOM 235 CG2 VAL A 15 8.710 9.333 8.778 1.00 1.13 C ATOM 0 H VAL A 15 8.116 12.453 6.428 1.00 33.40 H new ATOM 0 HA VAL A 15 8.960 9.875 6.208 1.00 71.44 H new ATOM 0 HB VAL A 15 8.913 11.390 8.263 1.00 11.43 H new ATOM 0 HG11 VAL A 15 6.974 11.177 9.763 1.00 61.25 H new ATOM 0 HG12 VAL A 15 6.536 11.950 8.221 1.00 61.25 H new ATOM 0 HG13 VAL A 15 6.115 10.246 8.513 1.00 61.25 H new ATOM 0 HG21 VAL A 15 8.799 9.511 9.850 1.00 1.13 H new ATOM 0 HG22 VAL A 15 8.015 8.511 8.603 1.00 1.13 H new ATOM 0 HG23 VAL A 15 9.688 9.074 8.371 1.00 1.13 H new ATOM 245 N LEU A 16 5.698 10.083 6.103 1.00 51.12 N ATOM 246 CA LEU A 16 4.470 9.341 5.838 1.00 23.23 C ATOM 247 C LEU A 16 4.697 8.278 4.769 1.00 73.45 C ATOM 248 O LEU A 16 4.407 7.100 4.978 1.00 64.20 O ATOM 249 CB LEU A 16 3.357 10.294 5.399 1.00 54.34 C ATOM 250 CG LEU A 16 2.102 9.640 4.821 1.00 54.03 C ATOM 251 CD1 LEU A 16 1.562 8.587 5.774 1.00 63.03 C ATOM 252 CD2 LEU A 16 1.041 10.690 4.525 1.00 11.11 C ATOM 0 H LEU A 16 5.585 11.097 6.109 1.00 51.12 H new ATOM 0 HA LEU A 16 4.169 8.844 6.760 1.00 23.23 H new ATOM 0 HB2 LEU A 16 3.065 10.899 6.257 1.00 54.34 H new ATOM 0 HB3 LEU A 16 3.764 10.976 4.652 1.00 54.34 H new ATOM 0 HG LEU A 16 2.369 9.150 3.885 1.00 54.03 H new ATOM 0 HD11 LEU A 16 0.669 8.132 5.346 1.00 63.03 H new ATOM 0 HD12 LEU A 16 2.319 7.819 5.934 1.00 63.03 H new ATOM 0 HD13 LEU A 16 1.311 9.053 6.727 1.00 63.03 H new ATOM 0 HD21 LEU A 16 0.155 10.206 4.114 1.00 11.11 H new ATOM 0 HD22 LEU A 16 0.777 11.210 5.446 1.00 11.11 H new ATOM 0 HD23 LEU A 16 1.431 11.407 3.803 1.00 11.11 H new ATOM 264 N VAL A 17 5.219 8.699 3.622 1.00 4.33 N ATOM 265 CA VAL A 17 5.488 7.785 2.520 1.00 50.33 C ATOM 266 C VAL A 17 6.233 6.545 3.006 1.00 31.25 C ATOM 267 O VAL A 17 5.809 5.418 2.755 1.00 10.32 O ATOM 268 CB VAL A 17 6.316 8.466 1.414 1.00 52.23 C ATOM 269 CG1 VAL A 17 6.525 7.518 0.243 1.00 73.04 C ATOM 270 CG2 VAL A 17 5.638 9.748 0.956 1.00 2.34 C ATOM 0 H VAL A 17 5.465 9.671 3.432 1.00 4.33 H new ATOM 0 HA VAL A 17 4.522 7.490 2.110 1.00 50.33 H new ATOM 0 HB VAL A 17 7.294 8.723 1.822 1.00 52.23 H new ATOM 0 HG11 VAL A 17 7.112 8.017 -0.528 1.00 73.04 H new ATOM 0 HG12 VAL A 17 7.055 6.629 0.585 1.00 73.04 H new ATOM 0 HG13 VAL A 17 5.558 7.228 -0.168 1.00 73.04 H new ATOM 0 HG21 VAL A 17 6.236 10.217 0.174 1.00 2.34 H new ATOM 0 HG22 VAL A 17 4.647 9.516 0.565 1.00 2.34 H new ATOM 0 HG23 VAL A 17 5.544 10.431 1.800 1.00 2.34 H new ATOM 280 N ASN A 18 7.345 6.763 3.701 1.00 21.33 N ATOM 281 CA ASN A 18 8.147 5.662 4.222 1.00 12.20 C ATOM 282 C ASN A 18 7.272 4.641 4.940 1.00 72.40 C ATOM 283 O ASN A 18 7.260 3.463 4.586 1.00 70.21 O ATOM 284 CB ASN A 18 9.218 6.195 5.178 1.00 60.15 C ATOM 285 CG ASN A 18 10.611 5.733 4.800 1.00 53.33 C ATOM 286 OD1 ASN A 18 10.836 4.554 4.525 1.00 23.41 O ATOM 287 ND2 ASN A 18 11.559 6.665 4.779 1.00 21.24 N ATOM 0 H ASN A 18 7.711 7.691 3.916 1.00 21.33 H new ATOM 0 HA ASN A 18 8.631 5.168 3.380 1.00 12.20 H new ATOM 0 HB2 ASN A 18 9.188 7.285 5.182 1.00 60.15 H new ATOM 0 HB3 ASN A 18 8.992 5.866 6.192 1.00 60.15 H new ATOM 0 HD21 ASN A 18 12.515 6.414 4.528 1.00 21.24 H new ATOM 0 HD22 ASN A 18 11.330 7.631 5.014 1.00 21.24 H new ATOM 294 N GLU A 19 6.539 5.101 5.947 1.00 4.43 N ATOM 295 CA GLU A 19 5.659 4.227 6.715 1.00 53.30 C ATOM 296 C GLU A 19 4.800 3.373 5.789 1.00 32.32 C ATOM 297 O GLU A 19 4.736 2.152 5.933 1.00 12.20 O ATOM 298 CB GLU A 19 4.765 5.053 7.643 1.00 75.53 C ATOM 299 CG GLU A 19 5.528 5.781 8.736 1.00 43.23 C ATOM 300 CD GLU A 19 5.811 4.898 9.936 1.00 23.23 C ATOM 301 OE1 GLU A 19 5.689 3.662 9.805 1.00 10.35 O ATOM 302 OE2 GLU A 19 6.152 5.443 11.007 1.00 75.11 O ATOM 0 H GLU A 19 6.536 6.075 6.251 1.00 4.43 H new ATOM 0 HA GLU A 19 6.281 3.566 7.318 1.00 53.30 H new ATOM 0 HB2 GLU A 19 4.215 5.782 7.049 1.00 75.53 H new ATOM 0 HB3 GLU A 19 4.028 4.395 8.103 1.00 75.53 H new ATOM 0 HG2 GLU A 19 6.470 6.151 8.332 1.00 43.23 H new ATOM 0 HG3 GLU A 19 4.955 6.651 9.057 1.00 43.23 H new ATOM 309 N ILE A 20 4.138 4.024 4.837 1.00 0.42 N ATOM 310 CA ILE A 20 3.281 3.325 3.888 1.00 11.01 C ATOM 311 C ILE A 20 3.994 2.114 3.294 1.00 72.20 C ATOM 312 O ILE A 20 3.425 1.025 3.213 1.00 72.31 O ATOM 313 CB ILE A 20 2.832 4.253 2.745 1.00 41.20 C ATOM 314 CG1 ILE A 20 2.038 5.437 3.302 1.00 70.10 C ATOM 315 CG2 ILE A 20 2.002 3.483 1.731 1.00 34.33 C ATOM 316 CD1 ILE A 20 0.746 5.034 3.974 1.00 32.42 C ATOM 0 H ILE A 20 4.179 5.034 4.703 1.00 0.42 H new ATOM 0 HA ILE A 20 2.402 2.993 4.441 1.00 11.01 H new ATOM 0 HB ILE A 20 3.719 4.638 2.241 1.00 41.20 H new ATOM 0 HG12 ILE A 20 2.658 5.975 4.019 1.00 70.10 H new ATOM 0 HG13 ILE A 20 1.815 6.129 2.490 1.00 70.10 H new ATOM 0 HG21 ILE A 20 1.693 4.154 0.930 1.00 34.33 H new ATOM 0 HG22 ILE A 20 2.598 2.671 1.315 1.00 34.33 H new ATOM 0 HG23 ILE A 20 1.119 3.071 2.221 1.00 34.33 H new ATOM 0 HD11 ILE A 20 0.236 5.923 4.345 1.00 32.42 H new ATOM 0 HD12 ILE A 20 0.106 4.522 3.255 1.00 32.42 H new ATOM 0 HD13 ILE A 20 0.962 4.366 4.808 1.00 32.42 H new ATOM 328 N LEU A 21 5.241 2.312 2.881 1.00 15.32 N ATOM 329 CA LEU A 21 6.033 1.236 2.295 1.00 64.02 C ATOM 330 C LEU A 21 5.959 -0.022 3.154 1.00 44.34 C ATOM 331 O LEU A 21 5.681 -1.111 2.654 1.00 51.31 O ATOM 332 CB LEU A 21 7.489 1.676 2.138 1.00 72.41 C ATOM 333 CG LEU A 21 7.710 3.062 1.528 1.00 74.31 C ATOM 334 CD1 LEU A 21 9.190 3.301 1.271 1.00 55.23 C ATOM 335 CD2 LEU A 21 6.913 3.209 0.241 1.00 20.30 C ATOM 0 H LEU A 21 5.726 3.208 2.941 1.00 15.32 H new ATOM 0 HA LEU A 21 5.622 1.007 1.312 1.00 64.02 H new ATOM 0 HB2 LEU A 21 7.962 1.653 3.120 1.00 72.41 H new ATOM 0 HB3 LEU A 21 8.005 0.942 1.519 1.00 72.41 H new ATOM 0 HG LEU A 21 7.360 3.812 2.237 1.00 74.31 H new ATOM 0 HD11 LEU A 21 9.329 4.291 0.837 1.00 55.23 H new ATOM 0 HD12 LEU A 21 9.738 3.237 2.211 1.00 55.23 H new ATOM 0 HD13 LEU A 21 9.566 2.546 0.580 1.00 55.23 H new ATOM 0 HD21 LEU A 21 7.081 4.200 -0.180 1.00 20.30 H new ATOM 0 HD22 LEU A 21 7.234 2.452 -0.474 1.00 20.30 H new ATOM 0 HD23 LEU A 21 5.852 3.081 0.454 1.00 20.30 H new ATOM 347 N ASN A 22 6.211 0.135 4.449 1.00 1.23 N ATOM 348 CA ASN A 22 6.171 -0.989 5.379 1.00 0.43 C ATOM 349 C ASN A 22 4.894 -1.801 5.195 1.00 41.03 C ATOM 350 O ASN A 22 4.942 -2.997 4.902 1.00 23.12 O ATOM 351 CB ASN A 22 6.269 -0.488 6.821 1.00 31.42 C ATOM 352 CG ASN A 22 7.593 -0.844 7.469 1.00 1.31 C ATOM 353 OD1 ASN A 22 7.697 -1.839 8.187 1.00 53.42 O ATOM 354 ND2 ASN A 22 8.611 -0.030 7.218 1.00 53.34 N ATOM 0 H ASN A 22 6.445 1.030 4.879 1.00 1.23 H new ATOM 0 HA ASN A 22 7.024 -1.635 5.168 1.00 0.43 H new ATOM 0 HB2 ASN A 22 6.140 0.594 6.836 1.00 31.42 H new ATOM 0 HB3 ASN A 22 5.455 -0.914 7.407 1.00 31.42 H new ATOM 0 HD21 ASN A 22 9.527 -0.217 7.627 1.00 53.34 H new ATOM 0 HD22 ASN A 22 8.478 0.783 6.617 1.00 53.34 H new ATOM 361 N HIS A 23 3.750 -1.144 5.370 1.00 63.35 N ATOM 362 CA HIS A 23 2.459 -1.806 5.223 1.00 64.24 C ATOM 363 C HIS A 23 2.395 -2.586 3.912 1.00 1.35 C ATOM 364 O HIS A 23 2.173 -3.797 3.910 1.00 10.10 O ATOM 365 CB HIS A 23 1.328 -0.778 5.274 1.00 60.34 C ATOM 366 CG HIS A 23 1.364 0.091 6.492 1.00 4.23 C ATOM 367 ND1 HIS A 23 2.069 1.275 6.551 1.00 71.22 N ATOM 368 CD2 HIS A 23 0.777 -0.055 7.703 1.00 0.22 C ATOM 369 CE1 HIS A 23 1.915 1.819 7.745 1.00 32.23 C ATOM 370 NE2 HIS A 23 1.135 1.031 8.463 1.00 10.24 N ATOM 0 H HIS A 23 3.692 -0.155 5.613 1.00 63.35 H new ATOM 0 HA HIS A 23 2.341 -2.507 6.049 1.00 64.24 H new ATOM 0 HB2 HIS A 23 1.381 -0.148 4.386 1.00 60.34 H new ATOM 0 HB3 HIS A 23 0.372 -1.300 5.238 1.00 60.34 H new ATOM 0 HD2 HIS A 23 0.145 -0.874 8.014 1.00 0.22 H new ATOM 0 HE1 HIS A 23 2.352 2.749 8.077 1.00 32.23 H new ATOM 0 HE2 HIS A 23 0.846 1.202 9.426 1.00 10.24 H new ATOM 378 N MET A 24 2.591 -1.885 2.801 1.00 21.11 N ATOM 379 CA MET A 24 2.553 -2.512 1.486 1.00 61.11 C ATOM 380 C MET A 24 3.417 -3.770 1.458 1.00 44.21 C ATOM 381 O MET A 24 2.936 -4.859 1.147 1.00 3.41 O ATOM 382 CB MET A 24 3.031 -1.529 0.415 1.00 72.12 C ATOM 383 CG MET A 24 2.264 -0.216 0.410 1.00 70.35 C ATOM 384 SD MET A 24 1.098 -0.098 -0.961 1.00 3.43 S ATOM 385 CE MET A 24 -0.364 -0.827 -0.225 1.00 5.11 C ATOM 0 H MET A 24 2.778 -0.882 2.785 1.00 21.11 H new ATOM 0 HA MET A 24 1.522 -2.795 1.276 1.00 61.11 H new ATOM 0 HB2 MET A 24 4.090 -1.321 0.570 1.00 72.12 H new ATOM 0 HB3 MET A 24 2.939 -1.998 -0.565 1.00 72.12 H new ATOM 0 HG2 MET A 24 1.724 -0.111 1.351 1.00 70.35 H new ATOM 0 HG3 MET A 24 2.970 0.613 0.354 1.00 70.35 H new ATOM 0 HE1 MET A 24 -0.725 -1.637 -0.858 1.00 5.11 H new ATOM 0 HE2 MET A 24 -0.118 -1.220 0.761 1.00 5.11 H new ATOM 0 HE3 MET A 24 -1.140 -0.068 -0.130 1.00 5.11 H new ATOM 395 N LYS A 25 4.695 -3.610 1.788 1.00 14.20 N ATOM 396 CA LYS A 25 5.626 -4.733 1.803 1.00 60.31 C ATOM 397 C LYS A 25 5.034 -5.921 2.556 1.00 52.34 C ATOM 398 O LYS A 25 5.044 -7.047 2.062 1.00 63.34 O ATOM 399 CB LYS A 25 6.951 -4.315 2.445 1.00 65.42 C ATOM 400 CG LYS A 25 7.663 -3.199 1.701 1.00 24.31 C ATOM 401 CD LYS A 25 8.582 -3.747 0.624 1.00 13.53 C ATOM 402 CE LYS A 25 8.890 -2.696 -0.433 1.00 54.35 C ATOM 403 NZ LYS A 25 9.971 -1.770 0.004 1.00 72.44 N ATOM 0 H LYS A 25 5.109 -2.715 2.048 1.00 14.20 H new ATOM 0 HA LYS A 25 5.809 -5.035 0.772 1.00 60.31 H new ATOM 0 HB2 LYS A 25 6.763 -3.995 3.470 1.00 65.42 H new ATOM 0 HB3 LYS A 25 7.609 -5.182 2.498 1.00 65.42 H new ATOM 0 HG2 LYS A 25 6.927 -2.534 1.249 1.00 24.31 H new ATOM 0 HG3 LYS A 25 8.242 -2.602 2.406 1.00 24.31 H new ATOM 0 HD2 LYS A 25 9.511 -4.092 1.078 1.00 13.53 H new ATOM 0 HD3 LYS A 25 8.117 -4.613 0.153 1.00 13.53 H new ATOM 0 HE2 LYS A 25 9.186 -3.188 -1.359 1.00 54.35 H new ATOM 0 HE3 LYS A 25 7.988 -2.124 -0.650 1.00 54.35 H new ATOM 0 HZ1 LYS A 25 10.151 -1.069 -0.743 1.00 72.44 H new ATOM 0 HZ2 LYS A 25 9.679 -1.281 0.874 1.00 72.44 H new ATOM 0 HZ3 LYS A 25 10.840 -2.312 0.187 1.00 72.44 H new ATOM 417 N ARG A 26 4.523 -5.659 3.753 1.00 23.13 N ATOM 418 CA ARG A 26 3.926 -6.706 4.574 1.00 63.42 C ATOM 419 C ARG A 26 2.950 -7.550 3.757 1.00 14.31 C ATOM 420 O ARG A 26 2.862 -8.763 3.938 1.00 53.44 O ATOM 421 CB ARG A 26 3.204 -6.095 5.775 1.00 14.33 C ATOM 422 CG ARG A 26 2.830 -7.109 6.844 1.00 73.11 C ATOM 423 CD ARG A 26 4.064 -7.709 7.498 1.00 22.55 C ATOM 424 NE ARG A 26 3.727 -8.512 8.670 1.00 62.24 N ATOM 425 CZ ARG A 26 4.620 -8.918 9.567 1.00 73.12 C ATOM 426 NH1 ARG A 26 5.898 -8.597 9.425 1.00 35.34 N ATOM 427 NH2 ARG A 26 4.235 -9.646 10.607 1.00 34.41 N ATOM 0 H ARG A 26 4.510 -4.731 4.177 1.00 23.13 H new ATOM 0 HA ARG A 26 4.728 -7.352 4.931 1.00 63.42 H new ATOM 0 HB2 ARG A 26 3.840 -5.330 6.219 1.00 14.33 H new ATOM 0 HB3 ARG A 26 2.299 -5.595 5.428 1.00 14.33 H new ATOM 0 HG2 ARG A 26 2.212 -6.629 7.603 1.00 73.11 H new ATOM 0 HG3 ARG A 26 2.230 -7.903 6.400 1.00 73.11 H new ATOM 0 HD2 ARG A 26 4.593 -8.329 6.774 1.00 22.55 H new ATOM 0 HD3 ARG A 26 4.744 -6.909 7.790 1.00 22.55 H new ATOM 0 HE ARG A 26 2.752 -8.776 8.808 1.00 62.24 H new ATOM 0 HH11 ARG A 26 6.198 -8.038 8.626 1.00 35.34 H new ATOM 0 HH12 ARG A 26 6.582 -8.909 10.114 1.00 35.34 H new ATOM 0 HH21 ARG A 26 3.252 -9.895 10.719 1.00 34.41 H new ATOM 0 HH22 ARG A 26 4.922 -9.957 11.294 1.00 34.41 H new ATOM 441 N ALA A 27 2.222 -6.897 2.857 1.00 61.54 N ATOM 442 CA ALA A 27 1.255 -7.586 2.012 1.00 23.14 C ATOM 443 C ALA A 27 1.912 -8.732 1.249 1.00 11.21 C ATOM 444 O ALA A 27 1.379 -9.840 1.194 1.00 43.25 O ATOM 445 CB ALA A 27 0.607 -6.606 1.044 1.00 44.11 C ATOM 0 H ALA A 27 2.284 -5.892 2.695 1.00 61.54 H new ATOM 0 HA ALA A 27 0.482 -8.008 2.655 1.00 23.14 H new ATOM 0 HB1 ALA A 27 -0.113 -7.134 0.419 1.00 44.11 H new ATOM 0 HB2 ALA A 27 0.095 -5.824 1.606 1.00 44.11 H new ATOM 0 HB3 ALA A 27 1.374 -6.157 0.413 1.00 44.11 H new ATOM 451 N THR A 28 3.071 -8.455 0.658 1.00 21.23 N ATOM 452 CA THR A 28 3.798 -9.462 -0.104 1.00 53.31 C ATOM 453 C THR A 28 4.221 -10.625 0.785 1.00 14.11 C ATOM 454 O THR A 28 4.469 -11.729 0.300 1.00 22.32 O ATOM 455 CB THR A 28 5.048 -8.862 -0.775 1.00 40.35 C ATOM 456 OG1 THR A 28 6.056 -8.602 0.209 1.00 45.43 O ATOM 457 CG2 THR A 28 4.706 -7.575 -1.509 1.00 32.55 C ATOM 0 H THR A 28 3.525 -7.542 0.693 1.00 21.23 H new ATOM 0 HA THR A 28 3.120 -9.827 -0.875 1.00 53.31 H new ATOM 0 HB THR A 28 5.425 -9.584 -1.499 1.00 40.35 H new ATOM 0 HG1 THR A 28 5.631 -8.336 1.051 1.00 45.43 H new ATOM 0 HG21 THR A 28 5.605 -7.171 -1.974 1.00 32.55 H new ATOM 0 HG22 THR A 28 3.961 -7.781 -2.278 1.00 32.55 H new ATOM 0 HG23 THR A 28 4.306 -6.848 -0.802 1.00 32.55 H new ATOM 465 N GLN A 29 4.298 -10.371 2.087 1.00 43.30 N ATOM 466 CA GLN A 29 4.692 -11.399 3.043 1.00 71.43 C ATOM 467 C GLN A 29 3.549 -12.377 3.291 1.00 64.02 C ATOM 468 O GLN A 29 3.742 -13.434 3.895 1.00 4.22 O ATOM 469 CB GLN A 29 5.127 -10.759 4.363 1.00 63.13 C ATOM 470 CG GLN A 29 6.109 -9.613 4.188 1.00 12.33 C ATOM 471 CD GLN A 29 7.349 -10.018 3.415 1.00 32.25 C ATOM 472 OE1 GLN A 29 7.824 -11.147 3.529 1.00 74.11 O ATOM 473 NE2 GLN A 29 7.878 -9.094 2.620 1.00 43.33 N ATOM 0 H GLN A 29 4.093 -9.463 2.504 1.00 43.30 H new ATOM 0 HA GLN A 29 5.533 -11.950 2.621 1.00 71.43 H new ATOM 0 HB2 GLN A 29 4.245 -10.393 4.888 1.00 63.13 H new ATOM 0 HB3 GLN A 29 5.581 -11.522 4.995 1.00 63.13 H new ATOM 0 HG2 GLN A 29 5.614 -8.792 3.669 1.00 12.33 H new ATOM 0 HG3 GLN A 29 6.403 -9.239 5.169 1.00 12.33 H new ATOM 0 HE21 GLN A 29 7.450 -8.170 2.557 1.00 43.33 H new ATOM 0 HE22 GLN A 29 8.712 -9.309 2.073 1.00 43.33 H new ATOM 482 N ILE A 30 2.359 -12.019 2.822 1.00 31.41 N ATOM 483 CA ILE A 30 1.184 -12.866 2.994 1.00 75.13 C ATOM 484 C ILE A 30 0.537 -13.184 1.649 1.00 21.43 C ATOM 485 O ILE A 30 -0.573 -12.742 1.347 1.00 65.33 O ATOM 486 CB ILE A 30 0.141 -12.203 3.910 1.00 74.45 C ATOM 487 CG1 ILE A 30 0.787 -11.779 5.231 1.00 34.54 C ATOM 488 CG2 ILE A 30 -1.022 -13.153 4.164 1.00 45.51 C ATOM 489 CD1 ILE A 30 -0.123 -10.948 6.109 1.00 34.23 C ATOM 0 H ILE A 30 2.182 -11.149 2.320 1.00 31.41 H new ATOM 0 HA ILE A 30 1.525 -13.791 3.459 1.00 75.13 H new ATOM 0 HB ILE A 30 -0.244 -11.313 3.413 1.00 74.45 H new ATOM 0 HG12 ILE A 30 1.093 -12.670 5.779 1.00 34.54 H new ATOM 0 HG13 ILE A 30 1.692 -11.210 5.018 1.00 34.54 H new ATOM 0 HG21 ILE A 30 -1.752 -12.670 4.814 1.00 45.51 H new ATOM 0 HG22 ILE A 30 -1.495 -13.411 3.216 1.00 45.51 H new ATOM 0 HG23 ILE A 30 -0.653 -14.059 4.644 1.00 45.51 H new ATOM 0 HD11 ILE A 30 0.400 -10.683 7.028 1.00 34.23 H new ATOM 0 HD12 ILE A 30 -0.409 -10.039 5.580 1.00 34.23 H new ATOM 0 HD13 ILE A 30 -1.017 -11.522 6.353 1.00 34.23 H new ATOM 501 N PRO A 31 1.242 -13.972 0.823 1.00 22.15 N ATOM 502 CA PRO A 31 0.754 -14.368 -0.500 1.00 70.42 C ATOM 503 C PRO A 31 -0.421 -15.340 -0.418 1.00 41.32 C ATOM 504 O PRO A 31 -0.929 -15.801 -1.440 1.00 53.30 O ATOM 505 CB PRO A 31 1.966 -15.051 -1.137 1.00 51.32 C ATOM 506 CG PRO A 31 2.776 -15.536 0.017 1.00 52.03 C ATOM 507 CD PRO A 31 2.568 -14.535 1.119 1.00 4.31 C ATOM 0 HA PRO A 31 0.381 -13.515 -1.067 1.00 70.42 H new ATOM 0 HB2 PRO A 31 1.662 -15.875 -1.782 1.00 51.32 H new ATOM 0 HB3 PRO A 31 2.534 -14.355 -1.755 1.00 51.32 H new ATOM 0 HG2 PRO A 31 2.456 -16.531 0.328 1.00 52.03 H new ATOM 0 HG3 PRO A 31 3.830 -15.609 -0.250 1.00 52.03 H new ATOM 0 HD2 PRO A 31 2.594 -15.007 2.101 1.00 4.31 H new ATOM 0 HD3 PRO A 31 3.341 -13.766 1.115 1.00 4.31 H new ATOM 515 N SER A 32 -0.846 -15.645 0.803 1.00 51.15 N ATOM 516 CA SER A 32 -1.956 -16.565 1.019 1.00 3.15 C ATOM 517 C SER A 32 -3.142 -16.197 0.133 1.00 31.51 C ATOM 518 O SER A 32 -3.807 -17.070 -0.429 1.00 64.23 O ATOM 519 CB SER A 32 -2.380 -16.551 2.490 1.00 33.32 C ATOM 520 OG SER A 32 -3.531 -15.746 2.681 1.00 2.11 O ATOM 0 H SER A 32 -0.438 -15.268 1.659 1.00 51.15 H new ATOM 0 HA SER A 32 -1.622 -17.569 0.755 1.00 3.15 H new ATOM 0 HB2 SER A 32 -2.585 -17.569 2.822 1.00 33.32 H new ATOM 0 HB3 SER A 32 -1.562 -16.174 3.104 1.00 33.32 H new ATOM 0 HG SER A 32 -3.783 -15.755 3.628 1.00 2.11 H new ATOM 526 N TYR A 33 -3.406 -14.902 0.012 1.00 53.22 N ATOM 527 CA TYR A 33 -4.514 -14.418 -0.803 1.00 51.44 C ATOM 528 C TYR A 33 -4.504 -15.076 -2.181 1.00 31.03 C ATOM 529 O TYR A 33 -5.545 -15.218 -2.821 1.00 10.11 O ATOM 530 CB TYR A 33 -4.439 -12.897 -0.953 1.00 4.41 C ATOM 531 CG TYR A 33 -3.163 -12.414 -1.599 1.00 52.31 C ATOM 532 CD1 TYR A 33 -2.965 -12.534 -2.969 1.00 62.43 C ATOM 533 CD2 TYR A 33 -2.149 -11.837 -0.840 1.00 31.05 C ATOM 534 CE1 TYR A 33 -1.800 -12.094 -3.566 1.00 44.13 C ATOM 535 CE2 TYR A 33 -0.982 -11.393 -1.427 1.00 74.24 C ATOM 536 CZ TYR A 33 -0.811 -11.523 -2.791 1.00 13.21 C ATOM 537 OH TYR A 33 0.353 -11.085 -3.379 1.00 4.32 O ATOM 0 H TYR A 33 -2.867 -14.166 0.469 1.00 53.22 H new ATOM 0 HA TYR A 33 -5.444 -14.682 -0.299 1.00 51.44 H new ATOM 0 HB2 TYR A 33 -5.288 -12.557 -1.546 1.00 4.41 H new ATOM 0 HB3 TYR A 33 -4.534 -12.438 0.031 1.00 4.41 H new ATOM 0 HD1 TYR A 33 -3.737 -12.980 -3.579 1.00 62.43 H new ATOM 0 HD2 TYR A 33 -2.278 -11.735 0.227 1.00 31.05 H new ATOM 0 HE1 TYR A 33 -1.664 -12.196 -4.632 1.00 44.13 H new ATOM 0 HE2 TYR A 33 -0.206 -10.946 -0.823 1.00 74.24 H new ATOM 0 HH TYR A 33 0.944 -10.708 -2.694 1.00 4.32 H new ATOM 547 N LYS A 34 -3.319 -15.477 -2.628 1.00 55.32 N ATOM 548 CA LYS A 34 -3.171 -16.121 -3.928 1.00 74.05 C ATOM 549 C LYS A 34 -4.173 -17.260 -4.088 1.00 64.22 C ATOM 550 O LYS A 34 -4.612 -17.564 -5.198 1.00 4.41 O ATOM 551 CB LYS A 34 -1.746 -16.655 -4.096 1.00 51.41 C ATOM 552 CG LYS A 34 -0.718 -15.568 -4.354 1.00 51.31 C ATOM 553 CD LYS A 34 -0.771 -15.079 -5.793 1.00 44.12 C ATOM 554 CE LYS A 34 0.031 -15.982 -6.719 1.00 21.31 C ATOM 555 NZ LYS A 34 1.481 -15.652 -6.696 1.00 43.44 N ATOM 0 H LYS A 34 -2.447 -15.368 -2.110 1.00 55.32 H new ATOM 0 HA LYS A 34 -3.367 -15.376 -4.699 1.00 74.05 H new ATOM 0 HB2 LYS A 34 -1.464 -17.205 -3.198 1.00 51.41 H new ATOM 0 HB3 LYS A 34 -1.728 -17.365 -4.923 1.00 51.41 H new ATOM 0 HG2 LYS A 34 -0.894 -14.731 -3.678 1.00 51.31 H new ATOM 0 HG3 LYS A 34 0.279 -15.950 -4.135 1.00 51.31 H new ATOM 0 HD2 LYS A 34 -1.808 -15.042 -6.128 1.00 44.12 H new ATOM 0 HD3 LYS A 34 -0.382 -14.062 -5.847 1.00 44.12 H new ATOM 0 HE2 LYS A 34 -0.109 -17.022 -6.423 1.00 21.31 H new ATOM 0 HE3 LYS A 34 -0.347 -15.886 -7.737 1.00 21.31 H new ATOM 0 HZ1 LYS A 34 1.992 -16.289 -7.340 1.00 43.44 H new ATOM 0 HZ2 LYS A 34 1.618 -14.668 -7.002 1.00 43.44 H new ATOM 0 HZ3 LYS A 34 1.848 -15.768 -5.730 1.00 43.44 H new ATOM 569 N LYS A 35 -4.532 -17.887 -2.972 1.00 32.22 N ATOM 570 CA LYS A 35 -5.485 -18.990 -2.987 1.00 22.21 C ATOM 571 C LYS A 35 -6.920 -18.471 -2.992 1.00 40.41 C ATOM 572 O LYS A 35 -7.809 -19.080 -3.589 1.00 23.43 O ATOM 573 CB LYS A 35 -5.265 -19.897 -1.774 1.00 72.44 C ATOM 574 CG LYS A 35 -5.801 -19.321 -0.477 1.00 62.21 C ATOM 575 CD LYS A 35 -4.985 -19.781 0.719 1.00 64.15 C ATOM 576 CE LYS A 35 -5.738 -19.570 2.024 1.00 73.22 C ATOM 577 NZ LYS A 35 -5.209 -20.434 3.114 1.00 24.42 N ATOM 0 H LYS A 35 -4.177 -17.649 -2.046 1.00 32.22 H new ATOM 0 HA LYS A 35 -5.322 -19.565 -3.899 1.00 22.21 H new ATOM 0 HB2 LYS A 35 -5.743 -20.859 -1.959 1.00 72.44 H new ATOM 0 HB3 LYS A 35 -4.198 -20.088 -1.663 1.00 72.44 H new ATOM 0 HG2 LYS A 35 -5.789 -18.232 -0.529 1.00 62.21 H new ATOM 0 HG3 LYS A 35 -6.840 -19.622 -0.347 1.00 62.21 H new ATOM 0 HD2 LYS A 35 -4.738 -20.837 0.607 1.00 64.15 H new ATOM 0 HD3 LYS A 35 -4.043 -19.234 0.749 1.00 64.15 H new ATOM 0 HE2 LYS A 35 -5.664 -18.524 2.321 1.00 73.22 H new ATOM 0 HE3 LYS A 35 -6.796 -19.784 1.872 1.00 73.22 H new ATOM 0 HZ1 LYS A 35 -5.748 -20.261 3.987 1.00 24.42 H new ATOM 0 HZ2 LYS A 35 -5.303 -21.433 2.841 1.00 24.42 H new ATOM 0 HZ3 LYS A 35 -4.206 -20.212 3.277 1.00 24.42 H new ATOM 591 N LEU A 36 -7.137 -17.343 -2.325 1.00 52.11 N ATOM 592 CA LEU A 36 -8.465 -16.741 -2.255 1.00 1.44 C ATOM 593 C LEU A 36 -8.813 -16.039 -3.564 1.00 23.11 C ATOM 594 O LEU A 36 -9.988 -15.832 -3.874 1.00 51.41 O ATOM 595 CB LEU A 36 -8.533 -15.746 -1.094 1.00 74.43 C ATOM 596 CG LEU A 36 -8.365 -14.272 -1.464 1.00 33.10 C ATOM 597 CD1 LEU A 36 -9.703 -13.666 -1.860 1.00 30.24 C ATOM 598 CD2 LEU A 36 -7.749 -13.500 -0.306 1.00 4.21 C ATOM 0 H LEU A 36 -6.413 -16.827 -1.826 1.00 52.11 H new ATOM 0 HA LEU A 36 -9.191 -17.536 -2.087 1.00 1.44 H new ATOM 0 HB2 LEU A 36 -9.494 -15.867 -0.593 1.00 74.43 H new ATOM 0 HB3 LEU A 36 -7.761 -16.009 -0.371 1.00 74.43 H new ATOM 0 HG LEU A 36 -7.692 -14.205 -2.319 1.00 33.10 H new ATOM 0 HD11 LEU A 36 -9.564 -12.617 -2.120 1.00 30.24 H new ATOM 0 HD12 LEU A 36 -10.105 -14.203 -2.719 1.00 30.24 H new ATOM 0 HD13 LEU A 36 -10.399 -13.744 -1.025 1.00 30.24 H new ATOM 0 HD21 LEU A 36 -7.636 -12.453 -0.586 1.00 4.21 H new ATOM 0 HD22 LEU A 36 -8.398 -13.574 0.567 1.00 4.21 H new ATOM 0 HD23 LEU A 36 -6.771 -13.919 -0.068 1.00 4.21 H new ATOM 610 N ILE A 37 -7.788 -15.675 -4.326 1.00 61.51 N ATOM 611 CA ILE A 37 -7.988 -15.000 -5.602 1.00 51.21 C ATOM 612 C ILE A 37 -7.939 -15.989 -6.761 1.00 55.15 C ATOM 613 O ILE A 37 -8.424 -15.703 -7.857 1.00 4.33 O ATOM 614 CB ILE A 37 -6.929 -13.905 -5.830 1.00 35.33 C ATOM 615 CG1 ILE A 37 -5.526 -14.513 -5.826 1.00 44.33 C ATOM 616 CG2 ILE A 37 -7.048 -12.823 -4.767 1.00 75.14 C ATOM 617 CD1 ILE A 37 -4.692 -14.121 -7.025 1.00 52.11 C ATOM 0 H ILE A 37 -6.811 -15.836 -4.082 1.00 61.51 H new ATOM 0 HA ILE A 37 -8.975 -14.538 -5.564 1.00 51.21 H new ATOM 0 HB ILE A 37 -7.103 -13.449 -6.805 1.00 35.33 H new ATOM 0 HG12 ILE A 37 -5.008 -14.205 -4.918 1.00 44.33 H new ATOM 0 HG13 ILE A 37 -5.610 -15.599 -5.792 1.00 44.33 H new ATOM 0 HG21 ILE A 37 -6.293 -12.057 -4.942 1.00 75.14 H new ATOM 0 HG22 ILE A 37 -8.040 -12.373 -4.815 1.00 75.14 H new ATOM 0 HG23 ILE A 37 -6.897 -13.263 -3.781 1.00 75.14 H new ATOM 0 HD11 ILE A 37 -3.710 -14.589 -6.954 1.00 52.11 H new ATOM 0 HD12 ILE A 37 -5.187 -14.453 -7.937 1.00 52.11 H new ATOM 0 HD13 ILE A 37 -4.576 -13.037 -7.049 1.00 52.11 H new ATOM 629 N MET A 38 -7.352 -17.156 -6.514 1.00 1.53 N ATOM 630 CA MET A 38 -7.242 -18.188 -7.536 1.00 71.22 C ATOM 631 C MET A 38 -8.121 -19.386 -7.194 1.00 71.31 C ATOM 632 O MET A 38 -8.891 -19.351 -6.234 1.00 53.32 O ATOM 633 CB MET A 38 -5.787 -18.636 -7.687 1.00 1.45 C ATOM 634 CG MET A 38 -4.844 -17.512 -8.086 1.00 12.13 C ATOM 635 SD MET A 38 -4.612 -17.400 -9.870 1.00 24.32 S ATOM 636 CE MET A 38 -4.344 -15.641 -10.067 1.00 70.15 C ATOM 0 H MET A 38 -6.945 -17.410 -5.614 1.00 1.53 H new ATOM 0 HA MET A 38 -7.584 -17.765 -8.481 1.00 71.22 H new ATOM 0 HB2 MET A 38 -5.448 -19.066 -6.745 1.00 1.45 H new ATOM 0 HB3 MET A 38 -5.734 -19.426 -8.436 1.00 1.45 H new ATOM 0 HG2 MET A 38 -5.236 -16.565 -7.714 1.00 12.13 H new ATOM 0 HG3 MET A 38 -3.877 -17.667 -7.607 1.00 12.13 H new ATOM 0 HE1 MET A 38 -3.960 -15.441 -11.067 1.00 70.15 H new ATOM 0 HE2 MET A 38 -5.287 -15.112 -9.928 1.00 70.15 H new ATOM 0 HE3 MET A 38 -3.622 -15.298 -9.326 1.00 70.15 H new ATOM 646 N TYR A 39 -8.003 -20.447 -7.987 1.00 3.21 N ATOM 647 CA TYR A 39 -8.789 -21.655 -7.770 1.00 25.54 C ATOM 648 C TYR A 39 -8.659 -22.138 -6.328 1.00 52.01 C ATOM 649 O TYR A 39 -9.275 -23.128 -5.938 1.00 64.51 O ATOM 650 CB TYR A 39 -8.345 -22.758 -8.733 1.00 12.22 C ATOM 651 CG TYR A 39 -8.281 -22.312 -10.175 1.00 12.22 C ATOM 652 CD1 TYR A 39 -9.427 -22.260 -10.959 1.00 24.22 C ATOM 653 CD2 TYR A 39 -7.073 -21.941 -10.756 1.00 63.50 C ATOM 654 CE1 TYR A 39 -9.372 -21.854 -12.278 1.00 53.52 C ATOM 655 CE2 TYR A 39 -7.009 -21.534 -12.074 1.00 3.42 C ATOM 656 CZ TYR A 39 -8.160 -21.492 -12.831 1.00 34.41 C ATOM 657 OH TYR A 39 -8.102 -21.086 -14.145 1.00 30.45 O ATOM 658 OXT TYR A 39 -7.769 -21.396 -5.375 1.00 37.14 O ATOM 0 H TYR A 39 -7.370 -20.494 -8.786 1.00 3.21 H new ATOM 0 HA TYR A 39 -9.835 -21.416 -7.960 1.00 25.54 H new ATOM 0 HB2 TYR A 39 -7.363 -23.120 -8.429 1.00 12.22 H new ATOM 0 HB3 TYR A 39 -9.034 -23.599 -8.652 1.00 12.22 H new ATOM 0 HD1 TYR A 39 -10.377 -22.542 -10.530 1.00 24.22 H new ATOM 0 HD2 TYR A 39 -6.169 -21.972 -10.166 1.00 63.50 H new ATOM 0 HE1 TYR A 39 -10.272 -21.820 -12.874 1.00 53.52 H new ATOM 0 HE2 TYR A 39 -6.062 -21.250 -12.509 1.00 3.42 H new ATOM 0 HH TYR A 39 -7.176 -20.865 -14.379 1.00 30.45 H new TER 668 TYR A 39