USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0748 USER MOD Single : A 24 SER OG : rot 72:sc= 1.21 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -19:sc= -0.222 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 35 ASN : amide:sc= -0.283 X(o=-0.28,f=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.017) USER MOD Single : A 73 SER OG : rot 88:sc= 0.0436 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 81.321 -2.020 -11.819 1.00 0.00 N ATOM 36 CA LEU A 15 81.491 -1.375 -10.523 1.00 0.00 C ATOM 37 C LEU A 15 82.693 -1.958 -9.792 1.00 0.00 C ATOM 38 O LEU A 15 83.440 -1.239 -9.129 1.00 0.00 O ATOM 39 CB LEU A 15 80.229 -1.542 -9.675 1.00 0.00 C ATOM 40 CG LEU A 15 79.854 -2.990 -9.352 1.00 0.00 C ATOM 41 CD1 LEU A 15 80.472 -3.419 -8.030 1.00 0.00 C ATOM 42 CD2 LEU A 15 78.342 -3.152 -9.312 1.00 0.00 C ATOM 0 HA LEU A 15 81.664 -0.312 -10.688 1.00 0.00 H new ATOM 0 HB2 LEU A 15 80.364 -1.000 -8.739 1.00 0.00 H new ATOM 0 HB3 LEU A 15 79.394 -1.074 -10.197 1.00 0.00 H new ATOM 0 HG LEU A 15 80.248 -3.632 -10.140 1.00 0.00 H new ATOM 0 HD11 LEU A 15 80.195 -4.451 -7.817 1.00 0.00 H new ATOM 0 HD12 LEU A 15 81.557 -3.341 -8.093 1.00 0.00 H new ATOM 0 HD13 LEU A 15 80.108 -2.773 -7.231 1.00 0.00 H new ATOM 0 HD21 LEU A 15 78.093 -4.188 -9.081 1.00 0.00 H new ATOM 0 HD22 LEU A 15 77.926 -2.499 -8.545 1.00 0.00 H new ATOM 0 HD23 LEU A 15 77.922 -2.885 -10.282 1.00 0.00 H new ATOM 54 N THR A 16 82.878 -3.266 -9.927 1.00 0.00 N ATOM 55 CA THR A 16 83.995 -3.950 -9.288 1.00 0.00 C ATOM 56 C THR A 16 85.305 -3.590 -9.975 1.00 0.00 C ATOM 57 O THR A 16 86.364 -3.586 -9.348 1.00 0.00 O ATOM 58 CB THR A 16 83.784 -5.463 -9.320 1.00 0.00 C ATOM 59 OG1 THR A 16 82.431 -5.787 -9.051 1.00 0.00 O ATOM 60 CG2 THR A 16 84.642 -6.209 -8.321 1.00 0.00 C ATOM 0 H THR A 16 82.268 -3.874 -10.474 1.00 0.00 H new ATOM 0 HA THR A 16 84.045 -3.625 -8.249 1.00 0.00 H new ATOM 0 HB THR A 16 84.072 -5.773 -10.325 1.00 0.00 H new ATOM 0 HG1 THR A 16 82.316 -6.760 -9.078 1.00 0.00 H new ATOM 0 HG21 THR A 16 84.443 -7.278 -8.397 1.00 0.00 H new ATOM 0 HG22 THR A 16 85.694 -6.020 -8.533 1.00 0.00 H new ATOM 0 HG23 THR A 16 84.408 -5.867 -7.313 1.00 0.00 H new ATOM 68 N GLN A 17 85.230 -3.278 -11.266 1.00 0.00 N ATOM 69 CA GLN A 17 86.416 -2.909 -12.021 1.00 0.00 C ATOM 70 C GLN A 17 87.009 -1.618 -11.467 1.00 0.00 C ATOM 71 O GLN A 17 88.201 -1.548 -11.168 1.00 0.00 O ATOM 72 CB GLN A 17 86.079 -2.765 -13.515 1.00 0.00 C ATOM 73 CG GLN A 17 85.975 -1.327 -14.003 1.00 0.00 C ATOM 74 CD GLN A 17 86.066 -1.215 -15.512 1.00 0.00 C ATOM 75 OE1 GLN A 17 85.197 -1.699 -16.236 1.00 0.00 O ATOM 76 NE2 GLN A 17 87.124 -0.572 -15.995 1.00 0.00 N ATOM 0 H GLN A 17 84.364 -3.274 -11.805 1.00 0.00 H new ATOM 0 HA GLN A 17 87.160 -3.699 -11.919 1.00 0.00 H new ATOM 0 HB2 GLN A 17 86.843 -3.279 -14.098 1.00 0.00 H new ATOM 0 HB3 GLN A 17 85.134 -3.271 -13.712 1.00 0.00 H new ATOM 0 HG2 GLN A 17 85.030 -0.901 -13.667 1.00 0.00 H new ATOM 0 HG3 GLN A 17 86.770 -0.735 -13.550 1.00 0.00 H new ATOM 0 HE21 GLN A 17 87.821 -0.186 -15.358 1.00 0.00 H new ATOM 0 HE22 GLN A 17 87.239 -0.464 -17.003 1.00 0.00 H new ATOM 85 N VAL A 18 86.165 -0.596 -11.322 1.00 0.00 N ATOM 86 CA VAL A 18 86.616 0.683 -10.791 1.00 0.00 C ATOM 87 C VAL A 18 87.115 0.499 -9.372 1.00 0.00 C ATOM 88 O VAL A 18 88.084 1.128 -8.956 1.00 0.00 O ATOM 89 CB VAL A 18 85.507 1.755 -10.791 1.00 0.00 C ATOM 90 CG1 VAL A 18 86.115 3.146 -10.857 1.00 0.00 C ATOM 91 CG2 VAL A 18 84.530 1.542 -11.939 1.00 0.00 C ATOM 0 H VAL A 18 85.175 -0.631 -11.563 1.00 0.00 H new ATOM 0 HA VAL A 18 87.416 1.031 -11.445 1.00 0.00 H new ATOM 0 HB VAL A 18 84.949 1.661 -9.859 1.00 0.00 H new ATOM 0 HG11 VAL A 18 85.320 3.891 -10.856 1.00 0.00 H new ATOM 0 HG12 VAL A 18 86.760 3.303 -9.992 1.00 0.00 H new ATOM 0 HG13 VAL A 18 86.702 3.243 -11.770 1.00 0.00 H new ATOM 0 HG21 VAL A 18 83.761 2.314 -11.910 1.00 0.00 H new ATOM 0 HG22 VAL A 18 85.065 1.598 -12.887 1.00 0.00 H new ATOM 0 HG23 VAL A 18 84.063 0.562 -11.843 1.00 0.00 H new ATOM 101 N LYS A 19 86.453 -0.388 -8.635 1.00 0.00 N ATOM 102 CA LYS A 19 86.845 -0.673 -7.265 1.00 0.00 C ATOM 103 C LYS A 19 88.307 -1.092 -7.221 1.00 0.00 C ATOM 104 O LYS A 19 88.988 -0.912 -6.211 1.00 0.00 O ATOM 105 CB LYS A 19 85.961 -1.771 -6.669 1.00 0.00 C ATOM 106 CG LYS A 19 84.736 -1.238 -5.944 1.00 0.00 C ATOM 107 CD LYS A 19 84.472 -2.004 -4.656 1.00 0.00 C ATOM 108 CE LYS A 19 84.978 -1.241 -3.442 1.00 0.00 C ATOM 109 NZ LYS A 19 86.465 -1.185 -3.400 1.00 0.00 N ATOM 0 H LYS A 19 85.646 -0.918 -8.965 1.00 0.00 H new ATOM 0 HA LYS A 19 86.716 0.231 -6.670 1.00 0.00 H new ATOM 0 HB2 LYS A 19 85.638 -2.440 -7.467 1.00 0.00 H new ATOM 0 HB3 LYS A 19 86.554 -2.366 -5.975 1.00 0.00 H new ATOM 0 HG2 LYS A 19 84.877 -0.181 -5.717 1.00 0.00 H new ATOM 0 HG3 LYS A 19 83.866 -1.310 -6.596 1.00 0.00 H new ATOM 0 HD2 LYS A 19 83.402 -2.187 -4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 19 84.959 -2.978 -4.704 1.00 0.00 H new ATOM 0 HE2 LYS A 19 84.577 -0.228 -3.458 1.00 0.00 H new ATOM 0 HE3 LYS A 19 84.607 -1.717 -2.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 86.769 -0.656 -2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 86.848 -2.151 -3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 86.819 -0.708 -4.254 1.00 0.00 H new ATOM 123 N GLU A 20 88.793 -1.633 -8.337 1.00 0.00 N ATOM 124 CA GLU A 20 90.184 -2.050 -8.431 1.00 0.00 C ATOM 125 C GLU A 20 91.077 -0.836 -8.669 1.00 0.00 C ATOM 126 O GLU A 20 92.263 -0.847 -8.342 1.00 0.00 O ATOM 127 CB GLU A 20 90.364 -3.067 -9.562 1.00 0.00 C ATOM 128 CG GLU A 20 90.638 -4.480 -9.071 1.00 0.00 C ATOM 129 CD GLU A 20 92.107 -4.723 -8.789 1.00 0.00 C ATOM 130 OE1 GLU A 20 92.650 -4.076 -7.868 1.00 0.00 O ATOM 131 OE2 GLU A 20 92.714 -5.561 -9.487 1.00 0.00 O ATOM 0 H GLU A 20 88.245 -1.791 -9.182 1.00 0.00 H new ATOM 0 HA GLU A 20 90.470 -2.523 -7.492 1.00 0.00 H new ATOM 0 HB2 GLU A 20 89.466 -3.074 -10.180 1.00 0.00 H new ATOM 0 HB3 GLU A 20 91.188 -2.747 -10.200 1.00 0.00 H new ATOM 0 HG2 GLU A 20 90.062 -4.664 -8.164 1.00 0.00 H new ATOM 0 HG3 GLU A 20 90.292 -5.194 -9.818 1.00 0.00 H new ATOM 138 N SER A 21 90.488 0.215 -9.238 1.00 0.00 N ATOM 139 CA SER A 21 91.207 1.445 -9.521 1.00 0.00 C ATOM 140 C SER A 21 91.058 2.437 -8.373 1.00 0.00 C ATOM 141 O SER A 21 92.050 2.924 -7.830 1.00 0.00 O ATOM 142 CB SER A 21 90.681 2.070 -10.806 1.00 0.00 C ATOM 143 OG SER A 21 91.687 2.120 -11.803 1.00 0.00 O ATOM 0 H SER A 21 89.506 0.233 -9.512 1.00 0.00 H new ATOM 0 HA SER A 21 92.263 1.204 -9.638 1.00 0.00 H new ATOM 0 HB2 SER A 21 89.831 1.494 -11.172 1.00 0.00 H new ATOM 0 HB3 SER A 21 90.318 3.077 -10.601 1.00 0.00 H new ATOM 0 HG SER A 21 91.321 2.524 -12.617 1.00 0.00 H new ATOM 149 N LEU A 22 89.811 2.731 -8.000 1.00 0.00 N ATOM 150 CA LEU A 22 89.552 3.663 -6.909 1.00 0.00 C ATOM 151 C LEU A 22 90.156 3.141 -5.610 1.00 0.00 C ATOM 152 O LEU A 22 90.366 3.896 -4.661 1.00 0.00 O ATOM 153 CB LEU A 22 88.049 3.886 -6.740 1.00 0.00 C ATOM 154 CG LEU A 22 87.266 2.672 -6.241 1.00 0.00 C ATOM 155 CD1 LEU A 22 87.064 2.748 -4.736 1.00 0.00 C ATOM 156 CD2 LEU A 22 85.926 2.569 -6.955 1.00 0.00 C ATOM 0 H LEU A 22 88.975 2.340 -8.434 1.00 0.00 H new ATOM 0 HA LEU A 22 90.019 4.617 -7.154 1.00 0.00 H new ATOM 0 HB2 LEU A 22 87.896 4.710 -6.043 1.00 0.00 H new ATOM 0 HB3 LEU A 22 87.634 4.198 -7.698 1.00 0.00 H new ATOM 0 HG LEU A 22 87.844 1.776 -6.465 1.00 0.00 H new ATOM 0 HD11 LEU A 22 86.505 1.875 -4.399 1.00 0.00 H new ATOM 0 HD12 LEU A 22 88.034 2.771 -4.239 1.00 0.00 H new ATOM 0 HD13 LEU A 22 86.508 3.653 -4.489 1.00 0.00 H new ATOM 0 HD21 LEU A 22 85.383 1.699 -6.586 1.00 0.00 H new ATOM 0 HD22 LEU A 22 85.342 3.469 -6.764 1.00 0.00 H new ATOM 0 HD23 LEU A 22 86.092 2.465 -8.027 1.00 0.00 H new ATOM 168 N SER A 23 90.440 1.842 -5.582 1.00 0.00 N ATOM 169 CA SER A 23 91.029 1.211 -4.408 1.00 0.00 C ATOM 170 C SER A 23 92.437 0.697 -4.707 1.00 0.00 C ATOM 171 O SER A 23 93.099 0.144 -3.830 1.00 0.00 O ATOM 172 CB SER A 23 90.146 0.059 -3.927 1.00 0.00 C ATOM 173 OG SER A 23 90.298 -0.153 -2.534 1.00 0.00 O ATOM 0 H SER A 23 90.271 1.206 -6.361 1.00 0.00 H new ATOM 0 HA SER A 23 91.098 1.963 -3.622 1.00 0.00 H new ATOM 0 HB2 SER A 23 89.102 0.278 -4.153 1.00 0.00 H new ATOM 0 HB3 SER A 23 90.405 -0.852 -4.467 1.00 0.00 H new ATOM 0 HG SER A 23 89.722 -0.894 -2.251 1.00 0.00 H new ATOM 179 N SER A 24 92.895 0.881 -5.947 1.00 0.00 N ATOM 180 CA SER A 24 94.226 0.429 -6.336 1.00 0.00 C ATOM 181 C SER A 24 95.306 1.103 -5.496 1.00 0.00 C ATOM 182 O SER A 24 96.427 0.606 -5.397 1.00 0.00 O ATOM 183 CB SER A 24 94.471 0.699 -7.823 1.00 0.00 C ATOM 184 OG SER A 24 94.716 -0.506 -8.527 1.00 0.00 O ATOM 0 H SER A 24 92.367 1.336 -6.691 1.00 0.00 H new ATOM 0 HA SER A 24 94.277 -0.645 -6.158 1.00 0.00 H new ATOM 0 HB2 SER A 24 93.605 1.204 -8.251 1.00 0.00 H new ATOM 0 HB3 SER A 24 95.322 1.371 -7.938 1.00 0.00 H new ATOM 0 HG SER A 24 93.882 -1.015 -8.605 1.00 0.00 H new ATOM 190 N TYR A 25 94.960 2.227 -4.882 1.00 0.00 N ATOM 191 CA TYR A 25 95.898 2.954 -4.038 1.00 0.00 C ATOM 192 C TYR A 25 95.661 2.612 -2.574 1.00 0.00 C ATOM 193 O TYR A 25 96.500 2.886 -1.716 1.00 0.00 O ATOM 194 CB TYR A 25 95.765 4.463 -4.261 1.00 0.00 C ATOM 195 CG TYR A 25 97.074 5.145 -4.591 1.00 0.00 C ATOM 196 CD1 TYR A 25 97.714 4.910 -5.801 1.00 0.00 C ATOM 197 CD2 TYR A 25 97.668 6.021 -3.692 1.00 0.00 C ATOM 198 CE1 TYR A 25 98.911 5.531 -6.106 1.00 0.00 C ATOM 199 CE2 TYR A 25 98.865 6.645 -3.990 1.00 0.00 C ATOM 200 CZ TYR A 25 99.482 6.397 -5.198 1.00 0.00 C ATOM 201 OH TYR A 25 100.673 7.017 -5.499 1.00 0.00 O ATOM 0 H TYR A 25 94.037 2.655 -4.953 1.00 0.00 H new ATOM 0 HA TYR A 25 96.911 2.655 -4.308 1.00 0.00 H new ATOM 0 HB2 TYR A 25 95.058 4.641 -5.071 1.00 0.00 H new ATOM 0 HB3 TYR A 25 95.344 4.918 -3.365 1.00 0.00 H new ATOM 0 HD1 TYR A 25 97.270 4.232 -6.515 1.00 0.00 H new ATOM 0 HD2 TYR A 25 97.187 6.218 -2.745 1.00 0.00 H new ATOM 0 HE1 TYR A 25 99.397 5.339 -7.051 1.00 0.00 H new ATOM 0 HE2 TYR A 25 99.315 7.323 -3.280 1.00 0.00 H new ATOM 0 HH TYR A 25 100.938 7.596 -4.754 1.00 0.00 H new ATOM 211 N TRP A 26 94.522 1.985 -2.302 1.00 0.00 N ATOM 212 CA TRP A 26 94.181 1.574 -0.951 1.00 0.00 C ATOM 213 C TRP A 26 94.628 0.137 -0.734 1.00 0.00 C ATOM 214 O TRP A 26 94.913 -0.278 0.390 1.00 0.00 O ATOM 215 CB TRP A 26 92.676 1.705 -0.711 1.00 0.00 C ATOM 216 CG TRP A 26 92.259 1.325 0.678 1.00 0.00 C ATOM 217 CD1 TRP A 26 92.318 0.084 1.241 1.00 0.00 C ATOM 218 CD2 TRP A 26 91.717 2.195 1.679 1.00 0.00 C ATOM 219 NE1 TRP A 26 91.847 0.127 2.529 1.00 0.00 N ATOM 220 CE2 TRP A 26 91.471 1.411 2.822 1.00 0.00 C ATOM 221 CE3 TRP A 26 91.416 3.559 1.719 1.00 0.00 C ATOM 222 CZ2 TRP A 26 90.939 1.948 3.992 1.00 0.00 C ATOM 223 CZ3 TRP A 26 90.888 4.090 2.881 1.00 0.00 C ATOM 224 CH2 TRP A 26 90.654 3.286 4.004 1.00 0.00 C ATOM 0 H TRP A 26 93.819 1.751 -3.003 1.00 0.00 H new ATOM 0 HA TRP A 26 94.694 2.223 -0.241 1.00 0.00 H new ATOM 0 HB2 TRP A 26 92.373 2.734 -0.905 1.00 0.00 H new ATOM 0 HB3 TRP A 26 92.145 1.077 -1.426 1.00 0.00 H new ATOM 0 HD1 TRP A 26 92.682 -0.803 0.745 1.00 0.00 H new ATOM 0 HE1 TRP A 26 91.787 -0.668 3.165 1.00 0.00 H new ATOM 0 HE3 TRP A 26 91.593 4.187 0.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 90.758 1.330 4.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 90.652 5.143 2.924 1.00 0.00 H new ATOM 0 HH2 TRP A 26 90.240 3.731 4.897 1.00 0.00 H new ATOM 235 N GLU A 27 94.703 -0.612 -1.830 1.00 0.00 N ATOM 236 CA GLU A 27 95.138 -1.999 -1.777 1.00 0.00 C ATOM 237 C GLU A 27 96.655 -2.083 -1.880 1.00 0.00 C ATOM 238 O GLU A 27 97.264 -3.054 -1.434 1.00 0.00 O ATOM 239 CB GLU A 27 94.486 -2.810 -2.899 1.00 0.00 C ATOM 240 CG GLU A 27 94.107 -4.223 -2.486 1.00 0.00 C ATOM 241 CD GLU A 27 95.208 -5.227 -2.765 1.00 0.00 C ATOM 242 OE1 GLU A 27 95.499 -5.474 -3.954 1.00 0.00 O ATOM 243 OE2 GLU A 27 95.779 -5.766 -1.795 1.00 0.00 O ATOM 0 H GLU A 27 94.467 -0.279 -2.765 1.00 0.00 H new ATOM 0 HA GLU A 27 94.828 -2.420 -0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 27 93.592 -2.288 -3.241 1.00 0.00 H new ATOM 0 HB3 GLU A 27 95.171 -2.859 -3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 27 93.870 -4.235 -1.422 1.00 0.00 H new ATOM 0 HG3 GLU A 27 93.204 -4.523 -3.017 1.00 0.00 H new ATOM 250 N SER A 28 97.259 -1.050 -2.457 1.00 0.00 N ATOM 251 CA SER A 28 98.704 -0.998 -2.603 1.00 0.00 C ATOM 252 C SER A 28 99.342 -0.558 -1.300 1.00 0.00 C ATOM 253 O SER A 28 100.343 -1.123 -0.857 1.00 0.00 O ATOM 254 CB SER A 28 99.084 -0.034 -3.722 1.00 0.00 C ATOM 255 OG SER A 28 100.349 -0.358 -4.275 1.00 0.00 O ATOM 0 H SER A 28 96.768 -0.238 -2.831 1.00 0.00 H new ATOM 0 HA SER A 28 99.068 -1.993 -2.857 1.00 0.00 H new ATOM 0 HB2 SER A 28 98.325 -0.064 -4.504 1.00 0.00 H new ATOM 0 HB3 SER A 28 99.104 0.985 -3.336 1.00 0.00 H new ATOM 0 HG SER A 28 100.565 0.276 -4.991 1.00 0.00 H new ATOM 261 N ALA A 29 98.742 0.448 -0.681 1.00 0.00 N ATOM 262 CA ALA A 29 99.232 0.964 0.589 1.00 0.00 C ATOM 263 C ALA A 29 99.413 -0.173 1.588 1.00 0.00 C ATOM 264 O ALA A 29 100.249 -0.097 2.488 1.00 0.00 O ATOM 265 CB ALA A 29 98.276 2.011 1.141 1.00 0.00 C ATOM 0 H ALA A 29 97.914 0.924 -1.038 1.00 0.00 H new ATOM 0 HA ALA A 29 100.200 1.436 0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 29 98.657 2.387 2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 29 98.191 2.835 0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 29 97.295 1.562 1.296 1.00 0.00 H new ATOM 271 N LYS A 30 98.626 -1.233 1.412 1.00 0.00 N ATOM 272 CA LYS A 30 98.701 -2.395 2.287 1.00 0.00 C ATOM 273 C LYS A 30 99.713 -3.407 1.759 1.00 0.00 C ATOM 274 O LYS A 30 100.320 -4.149 2.532 1.00 0.00 O ATOM 275 CB LYS A 30 97.324 -3.049 2.420 1.00 0.00 C ATOM 276 CG LYS A 30 96.557 -2.609 3.657 1.00 0.00 C ATOM 277 CD LYS A 30 96.683 -3.624 4.782 1.00 0.00 C ATOM 278 CE LYS A 30 96.799 -2.943 6.136 1.00 0.00 C ATOM 279 NZ LYS A 30 96.943 -3.929 7.243 1.00 0.00 N ATOM 0 H LYS A 30 97.930 -1.308 0.670 1.00 0.00 H new ATOM 0 HA LYS A 30 99.030 -2.060 3.271 1.00 0.00 H new ATOM 0 HB2 LYS A 30 96.733 -2.815 1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 30 97.446 -4.132 2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 30 96.932 -1.643 3.994 1.00 0.00 H new ATOM 0 HG3 LYS A 30 95.505 -2.473 3.405 1.00 0.00 H new ATOM 0 HD2 LYS A 30 95.815 -4.283 4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 30 97.559 -4.250 4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 30 97.659 -2.273 6.133 1.00 0.00 H new ATOM 0 HE3 LYS A 30 95.916 -2.328 6.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 97.019 -3.425 8.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 96.111 -4.553 7.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 97.800 -4.499 7.091 1.00 0.00 H new ATOM 293 N THR A 31 99.896 -3.435 0.439 1.00 0.00 N ATOM 294 CA THR A 31 100.841 -4.362 -0.174 1.00 0.00 C ATOM 295 C THR A 31 102.269 -3.840 -0.050 1.00 0.00 C ATOM 296 O THR A 31 103.220 -4.618 0.019 1.00 0.00 O ATOM 297 CB THR A 31 100.495 -4.586 -1.646 1.00 0.00 C ATOM 298 OG1 THR A 31 100.683 -3.397 -2.392 1.00 0.00 O ATOM 299 CG2 THR A 31 99.071 -5.047 -1.865 1.00 0.00 C ATOM 0 H THR A 31 99.406 -2.831 -0.220 1.00 0.00 H new ATOM 0 HA THR A 31 100.770 -5.313 0.354 1.00 0.00 H new ATOM 0 HB THR A 31 101.168 -5.374 -1.983 1.00 0.00 H new ATOM 0 HG1 THR A 31 100.694 -2.628 -1.785 1.00 0.00 H new ATOM 0 HG21 THR A 31 98.894 -5.186 -2.931 1.00 0.00 H new ATOM 0 HG22 THR A 31 98.910 -5.991 -1.344 1.00 0.00 H new ATOM 0 HG23 THR A 31 98.382 -4.296 -1.478 1.00 0.00 H new ATOM 307 N ALA A 32 102.412 -2.519 -0.020 1.00 0.00 N ATOM 308 CA ALA A 32 103.725 -1.897 0.095 1.00 0.00 C ATOM 309 C ALA A 32 103.974 -1.372 1.509 1.00 0.00 C ATOM 310 O ALA A 32 104.967 -0.687 1.756 1.00 0.00 O ATOM 311 CB ALA A 32 103.865 -0.772 -0.918 1.00 0.00 C ATOM 0 H ALA A 32 101.636 -1.860 -0.074 1.00 0.00 H new ATOM 0 HA ALA A 32 104.475 -2.660 -0.114 1.00 0.00 H new ATOM 0 HB1 ALA A 32 104.850 -0.316 -0.821 1.00 0.00 H new ATOM 0 HB2 ALA A 32 103.748 -1.172 -1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 32 103.098 -0.020 -0.735 1.00 0.00 H new ATOM 317 N ALA A 33 103.074 -1.697 2.434 1.00 0.00 N ATOM 318 CA ALA A 33 103.211 -1.256 3.816 1.00 0.00 C ATOM 319 C ALA A 33 104.084 -2.220 4.610 1.00 0.00 C ATOM 320 O ALA A 33 105.097 -1.824 5.186 1.00 0.00 O ATOM 321 CB ALA A 33 101.843 -1.120 4.467 1.00 0.00 C ATOM 0 H ALA A 33 102.245 -2.262 2.251 1.00 0.00 H new ATOM 0 HA ALA A 33 103.696 -0.280 3.815 1.00 0.00 H new ATOM 0 HB1 ALA A 33 101.962 -0.790 5.499 1.00 0.00 H new ATOM 0 HB2 ALA A 33 101.250 -0.388 3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 33 101.335 -2.084 4.451 1.00 0.00 H new ATOM 327 N GLN A 34 103.689 -3.489 4.631 1.00 0.00 N ATOM 328 CA GLN A 34 104.444 -4.508 5.350 1.00 0.00 C ATOM 329 C GLN A 34 105.868 -4.610 4.812 1.00 0.00 C ATOM 330 O GLN A 34 106.769 -5.093 5.498 1.00 0.00 O ATOM 331 CB GLN A 34 103.744 -5.865 5.242 1.00 0.00 C ATOM 332 CG GLN A 34 103.839 -6.700 6.508 1.00 0.00 C ATOM 333 CD GLN A 34 103.335 -8.116 6.312 1.00 0.00 C ATOM 334 OE1 GLN A 34 102.567 -8.391 5.388 1.00 0.00 O ATOM 335 NE2 GLN A 34 103.764 -9.024 7.180 1.00 0.00 N ATOM 0 H GLN A 34 102.853 -3.835 4.160 1.00 0.00 H new ATOM 0 HA GLN A 34 104.492 -4.217 6.399 1.00 0.00 H new ATOM 0 HB2 GLN A 34 102.693 -5.704 5.000 1.00 0.00 H new ATOM 0 HB3 GLN A 34 104.179 -6.424 4.414 1.00 0.00 H new ATOM 0 HG2 GLN A 34 104.876 -6.730 6.842 1.00 0.00 H new ATOM 0 HG3 GLN A 34 103.264 -6.220 7.299 1.00 0.00 H new ATOM 0 HE21 GLN A 34 104.400 -8.752 7.930 1.00 0.00 H new ATOM 0 HE22 GLN A 34 103.458 -9.993 7.097 1.00 0.00 H new ATOM 344 N ASN A 35 106.062 -4.147 3.582 1.00 0.00 N ATOM 345 CA ASN A 35 107.373 -4.178 2.950 1.00 0.00 C ATOM 346 C ASN A 35 108.253 -3.056 3.486 1.00 0.00 C ATOM 347 O ASN A 35 109.306 -3.305 4.075 1.00 0.00 O ATOM 348 CB ASN A 35 107.224 -4.037 1.437 1.00 0.00 C ATOM 349 CG ASN A 35 108.346 -4.716 0.677 1.00 0.00 C ATOM 350 OD1 ASN A 35 108.124 -5.692 -0.041 1.00 0.00 O ATOM 351 ND2 ASN A 35 109.561 -4.203 0.830 1.00 0.00 N ATOM 0 H ASN A 35 105.325 -3.745 3.003 1.00 0.00 H new ATOM 0 HA ASN A 35 107.845 -5.133 3.180 1.00 0.00 H new ATOM 0 HB2 ASN A 35 106.270 -4.464 1.128 1.00 0.00 H new ATOM 0 HB3 ASN A 35 107.200 -2.979 1.175 1.00 0.00 H new ATOM 0 HD21 ASN A 35 110.355 -4.618 0.343 1.00 0.00 H new ATOM 0 HD22 ASN A 35 109.700 -3.393 1.435 1.00 0.00 H new ATOM 835 N ILE A 66 118.272 -2.027 -0.742 1.00 0.00 N ATOM 836 CA ILE A 66 117.880 -2.071 -2.145 1.00 0.00 C ATOM 837 C ILE A 66 119.087 -2.286 -3.056 1.00 0.00 C ATOM 838 O ILE A 66 118.930 -2.549 -4.247 1.00 0.00 O ATOM 839 CB ILE A 66 117.168 -0.775 -2.565 1.00 0.00 C ATOM 840 CG1 ILE A 66 116.162 -0.342 -1.495 1.00 0.00 C ATOM 841 CG2 ILE A 66 116.475 -0.958 -3.909 1.00 0.00 C ATOM 842 CD1 ILE A 66 115.529 1.004 -1.770 1.00 0.00 C ATOM 0 HA ILE A 66 117.195 -2.912 -2.252 1.00 0.00 H new ATOM 0 HB ILE A 66 117.917 0.010 -2.669 1.00 0.00 H new ATOM 0 HG12 ILE A 66 115.377 -1.095 -1.420 1.00 0.00 H new ATOM 0 HG13 ILE A 66 116.664 -0.307 -0.528 1.00 0.00 H new ATOM 0 HG21 ILE A 66 115.976 -0.031 -4.190 1.00 0.00 H new ATOM 0 HG22 ILE A 66 117.214 -1.217 -4.667 1.00 0.00 H new ATOM 0 HG23 ILE A 66 115.738 -1.757 -3.833 1.00 0.00 H new ATOM 0 HD11 ILE A 66 114.828 1.246 -0.971 1.00 0.00 H new ATOM 0 HD12 ILE A 66 116.305 1.768 -1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 66 114.998 0.969 -2.721 1.00 0.00 H new ATOM 854 N PHE A 67 120.291 -2.169 -2.493 1.00 0.00 N ATOM 855 CA PHE A 67 121.521 -2.352 -3.263 1.00 0.00 C ATOM 856 C PHE A 67 121.422 -3.574 -4.173 1.00 0.00 C ATOM 857 O PHE A 67 122.014 -3.608 -5.251 1.00 0.00 O ATOM 858 CB PHE A 67 122.719 -2.497 -2.324 1.00 0.00 C ATOM 859 CG PHE A 67 124.020 -2.066 -2.938 1.00 0.00 C ATOM 860 CD1 PHE A 67 124.130 -0.839 -3.573 1.00 0.00 C ATOM 861 CD2 PHE A 67 125.134 -2.890 -2.882 1.00 0.00 C ATOM 862 CE1 PHE A 67 125.325 -0.441 -4.140 1.00 0.00 C ATOM 863 CE2 PHE A 67 126.333 -2.496 -3.447 1.00 0.00 C ATOM 864 CZ PHE A 67 126.428 -1.271 -4.076 1.00 0.00 C ATOM 0 H PHE A 67 120.440 -1.949 -1.508 1.00 0.00 H new ATOM 0 HA PHE A 67 121.661 -1.469 -3.887 1.00 0.00 H new ATOM 0 HB2 PHE A 67 122.539 -1.908 -1.425 1.00 0.00 H new ATOM 0 HB3 PHE A 67 122.801 -3.538 -2.012 1.00 0.00 H new ATOM 0 HD1 PHE A 67 123.271 -0.186 -3.625 1.00 0.00 H new ATOM 0 HD2 PHE A 67 125.064 -3.850 -2.392 1.00 0.00 H new ATOM 0 HE1 PHE A 67 125.397 0.517 -4.633 1.00 0.00 H new ATOM 0 HE2 PHE A 67 127.194 -3.146 -3.396 1.00 0.00 H new ATOM 0 HZ PHE A 67 127.364 -0.961 -4.518 1.00 0.00 H new ATOM 874 N THR A 68 120.662 -4.569 -3.731 1.00 0.00 N ATOM 875 CA THR A 68 120.473 -5.790 -4.503 1.00 0.00 C ATOM 876 C THR A 68 119.057 -5.860 -5.069 1.00 0.00 C ATOM 877 O THR A 68 118.808 -6.552 -6.056 1.00 0.00 O ATOM 878 CB THR A 68 120.751 -7.018 -3.635 1.00 0.00 C ATOM 879 OG1 THR A 68 121.872 -6.795 -2.797 1.00 0.00 O ATOM 880 CG2 THR A 68 121.021 -8.271 -4.440 1.00 0.00 C ATOM 0 H THR A 68 120.166 -4.553 -2.840 1.00 0.00 H new ATOM 0 HA THR A 68 121.178 -5.778 -5.334 1.00 0.00 H new ATOM 0 HB THR A 68 119.844 -7.171 -3.050 1.00 0.00 H new ATOM 0 HG1 THR A 68 122.033 -7.591 -2.248 1.00 0.00 H new ATOM 0 HG21 THR A 68 121.210 -9.104 -3.763 1.00 0.00 H new ATOM 0 HG22 THR A 68 120.155 -8.498 -5.062 1.00 0.00 H new ATOM 0 HG23 THR A 68 121.893 -8.114 -5.076 1.00 0.00 H new ATOM 888 N ASP A 69 118.132 -5.136 -4.442 1.00 0.00 N ATOM 889 CA ASP A 69 116.746 -5.118 -4.893 1.00 0.00 C ATOM 890 C ASP A 69 116.606 -4.277 -6.156 1.00 0.00 C ATOM 891 O ASP A 69 115.823 -4.603 -7.048 1.00 0.00 O ATOM 892 CB ASP A 69 115.835 -4.571 -3.793 1.00 0.00 C ATOM 893 CG ASP A 69 114.455 -5.199 -3.820 1.00 0.00 C ATOM 894 OD1 ASP A 69 114.312 -6.294 -4.405 1.00 0.00 O ATOM 895 OD2 ASP A 69 113.517 -4.597 -3.255 1.00 0.00 O ATOM 0 H ASP A 69 118.318 -4.557 -3.623 1.00 0.00 H new ATOM 0 HA ASP A 69 116.446 -6.141 -5.121 1.00 0.00 H new ATOM 0 HB2 ASP A 69 116.294 -4.752 -2.821 1.00 0.00 H new ATOM 0 HB3 ASP A 69 115.742 -3.491 -3.906 1.00 0.00 H new ATOM 900 N GLN A 70 117.375 -3.196 -6.226 1.00 0.00 N ATOM 901 CA GLN A 70 117.342 -2.310 -7.381 1.00 0.00 C ATOM 902 C GLN A 70 117.927 -3.003 -8.608 1.00 0.00 C ATOM 903 O GLN A 70 117.517 -2.738 -9.737 1.00 0.00 O ATOM 904 CB GLN A 70 118.120 -1.025 -7.089 1.00 0.00 C ATOM 905 CG GLN A 70 117.796 0.113 -8.043 1.00 0.00 C ATOM 906 CD GLN A 70 118.803 0.232 -9.171 1.00 0.00 C ATOM 907 OE1 GLN A 70 118.443 0.194 -10.347 1.00 0.00 O ATOM 908 NE2 GLN A 70 120.075 0.377 -8.816 1.00 0.00 N ATOM 0 H GLN A 70 118.029 -2.913 -5.496 1.00 0.00 H new ATOM 0 HA GLN A 70 116.302 -2.056 -7.586 1.00 0.00 H new ATOM 0 HB2 GLN A 70 117.907 -0.705 -6.069 1.00 0.00 H new ATOM 0 HB3 GLN A 70 119.188 -1.237 -7.140 1.00 0.00 H new ATOM 0 HG2 GLN A 70 116.802 -0.041 -8.463 1.00 0.00 H new ATOM 0 HG3 GLN A 70 117.765 1.050 -7.488 1.00 0.00 H new ATOM 0 HE21 GLN A 70 120.329 0.403 -7.828 1.00 0.00 H new ATOM 0 HE22 GLN A 70 120.798 0.462 -9.531 1.00 0.00 H new ATOM 917 N VAL A 71 118.885 -3.896 -8.376 1.00 0.00 N ATOM 918 CA VAL A 71 119.524 -4.631 -9.456 1.00 0.00 C ATOM 919 C VAL A 71 118.757 -5.911 -9.773 1.00 0.00 C ATOM 920 O VAL A 71 118.616 -6.291 -10.936 1.00 0.00 O ATOM 921 CB VAL A 71 120.978 -4.985 -9.093 1.00 0.00 C ATOM 922 CG1 VAL A 71 121.635 -5.796 -10.203 1.00 0.00 C ATOM 923 CG2 VAL A 71 121.777 -3.724 -8.803 1.00 0.00 C ATOM 0 H VAL A 71 119.235 -4.126 -7.446 1.00 0.00 H new ATOM 0 HA VAL A 71 119.522 -3.988 -10.336 1.00 0.00 H new ATOM 0 HB VAL A 71 120.964 -5.599 -8.192 1.00 0.00 H new ATOM 0 HG11 VAL A 71 122.661 -6.033 -9.922 1.00 0.00 H new ATOM 0 HG12 VAL A 71 121.078 -6.720 -10.357 1.00 0.00 H new ATOM 0 HG13 VAL A 71 121.636 -5.216 -11.126 1.00 0.00 H new ATOM 0 HG21 VAL A 71 122.802 -3.993 -8.548 1.00 0.00 H new ATOM 0 HG22 VAL A 71 121.779 -3.083 -9.685 1.00 0.00 H new ATOM 0 HG23 VAL A 71 121.324 -3.190 -7.968 1.00 0.00 H new ATOM 933 N LEU A 72 118.261 -6.570 -8.731 1.00 0.00 N ATOM 934 CA LEU A 72 117.507 -7.806 -8.897 1.00 0.00 C ATOM 935 C LEU A 72 116.258 -7.573 -9.743 1.00 0.00 C ATOM 936 O LEU A 72 115.777 -8.482 -10.419 1.00 0.00 O ATOM 937 CB LEU A 72 117.113 -8.375 -7.532 1.00 0.00 C ATOM 938 CG LEU A 72 118.142 -9.316 -6.903 1.00 0.00 C ATOM 939 CD1 LEU A 72 118.006 -9.322 -5.388 1.00 0.00 C ATOM 940 CD2 LEU A 72 117.985 -10.724 -7.459 1.00 0.00 C ATOM 0 H LEU A 72 118.368 -6.268 -7.763 1.00 0.00 H new ATOM 0 HA LEU A 72 118.144 -8.524 -9.413 1.00 0.00 H new ATOM 0 HB2 LEU A 72 116.935 -7.546 -6.847 1.00 0.00 H new ATOM 0 HB3 LEU A 72 116.169 -8.910 -7.637 1.00 0.00 H new ATOM 0 HG LEU A 72 119.139 -8.954 -7.156 1.00 0.00 H new ATOM 0 HD11 LEU A 72 118.746 -9.997 -4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 72 118.168 -8.315 -5.004 1.00 0.00 H new ATOM 0 HD13 LEU A 72 117.006 -9.658 -5.114 1.00 0.00 H new ATOM 0 HD21 LEU A 72 118.725 -11.381 -7.001 1.00 0.00 H new ATOM 0 HD22 LEU A 72 116.984 -11.094 -7.236 1.00 0.00 H new ATOM 0 HD23 LEU A 72 118.134 -10.707 -8.539 1.00 0.00 H new ATOM 952 N SER A 73 115.740 -6.350 -9.701 1.00 0.00 N ATOM 953 CA SER A 73 114.549 -5.998 -10.465 1.00 0.00 C ATOM 954 C SER A 73 114.896 -5.735 -11.928 1.00 0.00 C ATOM 955 O SER A 73 114.044 -5.855 -12.807 1.00 0.00 O ATOM 956 CB SER A 73 113.875 -4.765 -9.861 1.00 0.00 C ATOM 957 OG SER A 73 113.156 -5.100 -8.687 1.00 0.00 O ATOM 0 H SER A 73 116.126 -5.586 -9.146 1.00 0.00 H new ATOM 0 HA SER A 73 113.859 -6.841 -10.420 1.00 0.00 H new ATOM 0 HB2 SER A 73 114.628 -4.013 -9.627 1.00 0.00 H new ATOM 0 HB3 SER A 73 113.198 -4.322 -10.592 1.00 0.00 H new ATOM 0 HG SER A 73 113.752 -5.042 -7.911 1.00 0.00 H new ATOM 963 N VAL A 74 116.152 -5.378 -12.182 1.00 0.00 N ATOM 964 CA VAL A 74 116.606 -5.103 -13.540 1.00 0.00 C ATOM 965 C VAL A 74 116.387 -6.313 -14.439 1.00 0.00 C ATOM 966 O VAL A 74 116.121 -6.173 -15.632 1.00 0.00 O ATOM 967 CB VAL A 74 118.094 -4.704 -13.562 1.00 0.00 C ATOM 968 CG1 VAL A 74 118.576 -4.475 -14.988 1.00 0.00 C ATOM 969 CG2 VAL A 74 118.320 -3.464 -12.712 1.00 0.00 C ATOM 0 H VAL A 74 116.871 -5.273 -11.466 1.00 0.00 H new ATOM 0 HA VAL A 74 116.017 -4.267 -13.917 1.00 0.00 H new ATOM 0 HB VAL A 74 118.675 -5.524 -13.141 1.00 0.00 H new ATOM 0 HG11 VAL A 74 119.629 -4.195 -14.975 1.00 0.00 H new ATOM 0 HG12 VAL A 74 118.451 -5.391 -15.566 1.00 0.00 H new ATOM 0 HG13 VAL A 74 117.993 -3.675 -15.445 1.00 0.00 H new ATOM 0 HG21 VAL A 74 119.376 -3.193 -12.737 1.00 0.00 H new ATOM 0 HG22 VAL A 74 117.725 -2.640 -13.105 1.00 0.00 H new ATOM 0 HG23 VAL A 74 118.022 -3.668 -11.684 1.00 0.00 H new