USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 307 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 25 LYS NZ :NH3+ -170:sc= -1.22 (180deg=-0.674) USER MOD Set 1.2: A 29 HIS : no HD1:sc= -0.898 K(o=-2.1,f=-4.9!) USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.0937 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= -1.41 (180deg=-1.74) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0667 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.5 K(o=-0.5,f=-1.2) USER MOD Single : A 32 GLN : amide:sc= -0.283 K(o=-0.28,f=-1.7!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -3.33! C(o=-3.3!,f=-2.7!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 53:sc= 0.822 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -33.403 0.461 1.260 1.00 0.00 N ATOM 2 CA GLY A 1 -32.013 0.479 0.845 1.00 0.00 C ATOM 3 C GLY A 1 -31.237 1.624 1.465 1.00 0.00 C ATOM 4 O GLY A 1 -31.778 2.387 2.266 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.614 -0.443 1.729 1.00 0.00 H new ATOM 0 H2 GLY A 1 -33.578 1.243 1.923 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.016 0.570 0.427 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.543 -0.465 1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -31.962 0.556 -0.241 1.00 0.00 H new ATOM 8 N SER A 2 -29.966 1.745 1.096 1.00 0.00 N ATOM 9 CA SER A 2 -29.113 2.802 1.625 1.00 0.00 C ATOM 10 C SER A 2 -28.156 3.316 0.554 1.00 0.00 C ATOM 11 O SER A 2 -27.829 2.603 -0.395 1.00 0.00 O ATOM 12 CB SER A 2 -28.322 2.292 2.831 1.00 0.00 C ATOM 13 OG SER A 2 -29.153 2.168 3.972 1.00 0.00 O ATOM 0 H SER A 2 -29.504 1.123 0.432 1.00 0.00 H new ATOM 0 HA SER A 2 -29.752 3.627 1.941 1.00 0.00 H new ATOM 0 HB2 SER A 2 -27.877 1.325 2.595 1.00 0.00 H new ATOM 0 HB3 SER A 2 -27.502 2.977 3.048 1.00 0.00 H new ATOM 0 HG SER A 2 -28.624 1.839 4.728 1.00 0.00 H new ATOM 19 N SER A 3 -27.709 4.557 0.715 1.00 0.00 N ATOM 20 CA SER A 3 -26.792 5.169 -0.240 1.00 0.00 C ATOM 21 C SER A 3 -25.725 5.987 0.480 1.00 0.00 C ATOM 22 O SER A 3 -25.984 6.586 1.523 1.00 0.00 O ATOM 23 CB SER A 3 -27.560 6.060 -1.218 1.00 0.00 C ATOM 24 OG SER A 3 -28.281 7.069 -0.531 1.00 0.00 O ATOM 0 H SER A 3 -27.967 5.159 1.497 1.00 0.00 H new ATOM 0 HA SER A 3 -26.300 4.371 -0.796 1.00 0.00 H new ATOM 0 HB2 SER A 3 -26.864 6.520 -1.919 1.00 0.00 H new ATOM 0 HB3 SER A 3 -28.249 5.452 -1.805 1.00 0.00 H new ATOM 0 HG SER A 3 -28.762 7.626 -1.178 1.00 0.00 H new ATOM 30 N GLY A 4 -24.521 6.007 -0.085 1.00 0.00 N ATOM 31 CA GLY A 4 -23.432 6.754 0.516 1.00 0.00 C ATOM 32 C GLY A 4 -22.075 6.158 0.196 1.00 0.00 C ATOM 33 O GLY A 4 -21.846 4.968 0.411 1.00 0.00 O ATOM 0 H GLY A 4 -24.281 5.519 -0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.465 7.785 0.164 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -23.568 6.782 1.597 1.00 0.00 H new ATOM 37 N SER A 5 -21.174 6.987 -0.322 1.00 0.00 N ATOM 38 CA SER A 5 -19.834 6.534 -0.677 1.00 0.00 C ATOM 39 C SER A 5 -18.774 7.462 -0.093 1.00 0.00 C ATOM 40 O SER A 5 -19.045 8.627 0.199 1.00 0.00 O ATOM 41 CB SER A 5 -19.684 6.463 -2.198 1.00 0.00 C ATOM 42 OG SER A 5 -20.723 5.693 -2.778 1.00 0.00 O ATOM 0 H SER A 5 -21.348 7.975 -0.505 1.00 0.00 H new ATOM 0 HA SER A 5 -19.691 5.538 -0.257 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.697 7.470 -2.615 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.718 6.026 -2.451 1.00 0.00 H new ATOM 0 HG SER A 5 -20.605 5.665 -3.750 1.00 0.00 H new ATOM 48 N SER A 6 -17.564 6.937 0.074 1.00 0.00 N ATOM 49 CA SER A 6 -16.462 7.717 0.627 1.00 0.00 C ATOM 50 C SER A 6 -15.202 7.550 -0.216 1.00 0.00 C ATOM 51 O SER A 6 -15.068 6.586 -0.968 1.00 0.00 O ATOM 52 CB SER A 6 -16.183 7.293 2.070 1.00 0.00 C ATOM 53 OG SER A 6 -15.731 5.951 2.129 1.00 0.00 O ATOM 0 H SER A 6 -17.322 5.976 -0.165 1.00 0.00 H new ATOM 0 HA SER A 6 -16.751 8.768 0.614 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.433 7.952 2.507 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.089 7.401 2.666 1.00 0.00 H new ATOM 0 HG SER A 6 -15.558 5.705 3.062 1.00 0.00 H new ATOM 59 N GLY A 7 -14.280 8.500 -0.086 1.00 0.00 N ATOM 60 CA GLY A 7 -13.043 8.441 -0.841 1.00 0.00 C ATOM 61 C GLY A 7 -12.412 9.806 -1.028 1.00 0.00 C ATOM 62 O GLY A 7 -13.013 10.700 -1.626 1.00 0.00 O ATOM 0 H GLY A 7 -14.369 9.309 0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.339 7.786 -0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.238 7.997 -1.817 1.00 0.00 H new ATOM 66 N THR A 8 -11.197 9.971 -0.514 1.00 0.00 N ATOM 67 CA THR A 8 -10.486 11.238 -0.625 1.00 0.00 C ATOM 68 C THR A 8 -9.311 11.127 -1.590 1.00 0.00 C ATOM 69 O THR A 8 -8.830 10.031 -1.874 1.00 0.00 O ATOM 70 CB THR A 8 -9.966 11.713 0.746 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.258 10.651 1.395 1.00 0.00 O ATOM 72 CG2 THR A 8 -11.115 12.177 1.629 1.00 0.00 C ATOM 0 H THR A 8 -10.685 9.242 -0.017 1.00 0.00 H new ATOM 0 HA THR A 8 -11.200 11.968 -1.008 1.00 0.00 H new ATOM 0 HB THR A 8 -9.291 12.553 0.583 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.929 10.961 2.265 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.724 12.508 2.591 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.635 13.004 1.145 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.811 11.352 1.784 1.00 0.00 H new ATOM 80 N GLY A 9 -8.853 12.270 -2.092 1.00 0.00 N ATOM 81 CA GLY A 9 -7.738 12.278 -3.020 1.00 0.00 C ATOM 82 C GLY A 9 -6.843 13.489 -2.841 1.00 0.00 C ATOM 83 O GLY A 9 -6.424 14.109 -3.818 1.00 0.00 O ATOM 0 H GLY A 9 -9.234 13.190 -1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.149 11.371 -2.883 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.119 12.259 -4.041 1.00 0.00 H new ATOM 87 N GLU A 10 -6.552 13.828 -1.589 1.00 0.00 N ATOM 88 CA GLU A 10 -5.704 14.974 -1.286 1.00 0.00 C ATOM 89 C GLU A 10 -4.340 14.521 -0.772 1.00 0.00 C ATOM 90 O GLU A 10 -3.519 15.338 -0.352 1.00 0.00 O ATOM 91 CB GLU A 10 -6.378 15.876 -0.250 1.00 0.00 C ATOM 92 CG GLU A 10 -5.762 17.262 -0.157 1.00 0.00 C ATOM 93 CD GLU A 10 -6.416 18.255 -1.098 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.905 17.827 -2.164 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.438 19.459 -0.769 1.00 0.00 O ATOM 0 H GLU A 10 -6.891 13.325 -0.769 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.557 15.538 -2.207 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.435 15.973 -0.498 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.323 15.397 0.727 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.848 17.626 0.867 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.698 17.199 -0.384 1.00 0.00 H new ATOM 102 N LYS A 11 -4.105 13.214 -0.808 1.00 0.00 N ATOM 103 CA LYS A 11 -2.842 12.650 -0.347 1.00 0.00 C ATOM 104 C LYS A 11 -2.139 11.899 -1.473 1.00 0.00 C ATOM 105 O LYS A 11 -2.773 11.306 -2.347 1.00 0.00 O ATOM 106 CB LYS A 11 -3.081 11.710 0.837 1.00 0.00 C ATOM 107 CG LYS A 11 -3.311 12.434 2.152 1.00 0.00 C ATOM 108 CD LYS A 11 -4.785 12.728 2.376 1.00 0.00 C ATOM 109 CE LYS A 11 -5.480 11.579 3.091 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.460 10.329 2.282 1.00 0.00 N ATOM 0 H LYS A 11 -4.773 12.525 -1.152 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.201 13.471 -0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.945 11.081 0.622 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.223 11.047 0.942 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.931 11.827 2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.748 13.367 2.158 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.890 13.640 2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.271 12.909 1.417 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.992 11.399 4.049 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.512 11.856 3.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.070 9.616 2.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.809 10.530 1.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.487 9.967 2.227 1.00 0.00 H new ATOM 124 N PRO A 12 -0.798 11.921 -1.453 1.00 0.00 N ATOM 125 CA PRO A 12 0.020 11.244 -2.464 1.00 0.00 C ATOM 126 C PRO A 12 -0.055 9.726 -2.349 1.00 0.00 C ATOM 127 O PRO A 12 -0.946 9.186 -1.693 1.00 0.00 O ATOM 128 CB PRO A 12 1.438 11.735 -2.160 1.00 0.00 C ATOM 129 CG PRO A 12 1.411 12.097 -0.715 1.00 0.00 C ATOM 130 CD PRO A 12 0.023 12.607 -0.441 1.00 0.00 C ATOM 0 HA PRO A 12 -0.315 11.468 -3.477 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.177 10.959 -2.360 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.701 12.593 -2.778 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.639 11.232 -0.092 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.158 12.858 -0.489 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.302 12.365 0.571 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.035 13.691 -0.544 1.00 0.00 H new ATOM 138 N TYR A 13 0.887 9.042 -2.990 1.00 0.00 N ATOM 139 CA TYR A 13 0.926 7.584 -2.960 1.00 0.00 C ATOM 140 C TYR A 13 -0.466 6.997 -3.173 1.00 0.00 C ATOM 141 O TYR A 13 -0.855 6.040 -2.506 1.00 0.00 O ATOM 142 CB TYR A 13 1.500 7.095 -1.630 1.00 0.00 C ATOM 143 CG TYR A 13 2.926 7.535 -1.387 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.207 8.782 -0.842 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.994 6.703 -1.703 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.509 9.188 -0.620 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.298 7.100 -1.482 1.00 0.00 C ATOM 148 CZ TYR A 13 5.551 8.343 -0.941 1.00 0.00 C ATOM 149 OH TYR A 13 6.849 8.743 -0.720 1.00 0.00 O ATOM 0 H TYR A 13 1.633 9.473 -3.536 1.00 0.00 H new ATOM 0 HA TYR A 13 1.571 7.247 -3.772 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.873 7.460 -0.817 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.455 6.006 -1.603 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.394 9.445 -0.588 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.801 5.729 -2.129 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.710 10.161 -0.198 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.116 6.440 -1.732 1.00 0.00 H new ATOM 0 HH TYR A 13 7.463 8.032 -0.999 1.00 0.00 H new ATOM 159 N GLU A 14 -1.210 7.579 -4.109 1.00 0.00 N ATOM 160 CA GLU A 14 -2.558 7.114 -4.410 1.00 0.00 C ATOM 161 C GLU A 14 -2.532 5.697 -4.976 1.00 0.00 C ATOM 162 O GLU A 14 -1.891 5.435 -5.994 1.00 0.00 O ATOM 163 CB GLU A 14 -3.238 8.059 -5.404 1.00 0.00 C ATOM 164 CG GLU A 14 -4.749 8.110 -5.259 1.00 0.00 C ATOM 165 CD GLU A 14 -5.409 8.962 -6.326 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.418 8.540 -7.501 1.00 0.00 O ATOM 167 OE2 GLU A 14 -5.917 10.051 -5.985 1.00 0.00 O ATOM 0 H GLU A 14 -0.902 8.372 -4.671 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.127 7.105 -3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.835 9.063 -5.272 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.989 7.746 -6.418 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.149 7.097 -5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.003 8.505 -4.275 1.00 0.00 H new ATOM 174 N CYS A 15 -3.232 4.786 -4.308 1.00 0.00 N ATOM 175 CA CYS A 15 -3.289 3.396 -4.742 1.00 0.00 C ATOM 176 C CYS A 15 -4.030 3.270 -6.069 1.00 0.00 C ATOM 177 O CYS A 15 -5.165 3.728 -6.204 1.00 0.00 O ATOM 178 CB CYS A 15 -3.974 2.536 -3.678 1.00 0.00 C ATOM 179 SG CYS A 15 -3.664 0.749 -3.853 1.00 0.00 S ATOM 0 H CYS A 15 -3.768 4.986 -3.463 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.267 3.043 -4.883 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.636 2.858 -2.693 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.049 2.713 -3.720 1.00 0.00 H new ATOM 184 N SER A 16 -3.381 2.645 -7.047 1.00 0.00 N ATOM 185 CA SER A 16 -3.977 2.462 -8.365 1.00 0.00 C ATOM 186 C SER A 16 -4.755 1.152 -8.432 1.00 0.00 C ATOM 187 O SER A 16 -4.902 0.558 -9.500 1.00 0.00 O ATOM 188 CB SER A 16 -2.893 2.481 -9.445 1.00 0.00 C ATOM 189 OG SER A 16 -3.403 2.977 -10.670 1.00 0.00 O ATOM 0 H SER A 16 -2.443 2.257 -6.951 1.00 0.00 H new ATOM 0 HA SER A 16 -4.670 3.285 -8.541 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.059 3.101 -9.117 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.503 1.474 -9.591 1.00 0.00 H new ATOM 0 HG SER A 16 -2.691 2.981 -11.343 1.00 0.00 H new ATOM 195 N ASP A 17 -5.251 0.706 -7.283 1.00 0.00 N ATOM 196 CA ASP A 17 -6.016 -0.533 -7.209 1.00 0.00 C ATOM 197 C ASP A 17 -7.391 -0.288 -6.597 1.00 0.00 C ATOM 198 O ASP A 17 -8.386 -0.878 -7.020 1.00 0.00 O ATOM 199 CB ASP A 17 -5.257 -1.577 -6.389 1.00 0.00 C ATOM 200 CG ASP A 17 -4.345 -2.435 -7.244 1.00 0.00 C ATOM 201 OD1 ASP A 17 -4.666 -2.639 -8.434 1.00 0.00 O ATOM 202 OD2 ASP A 17 -3.309 -2.900 -6.724 1.00 0.00 O ATOM 0 H ASP A 17 -5.137 1.185 -6.390 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.152 -0.908 -8.223 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.665 -1.074 -5.624 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.971 -2.216 -5.870 1.00 0.00 H new ATOM 207 N CYS A 18 -7.440 0.585 -5.596 1.00 0.00 N ATOM 208 CA CYS A 18 -8.693 0.908 -4.923 1.00 0.00 C ATOM 209 C CYS A 18 -8.888 2.419 -4.834 1.00 0.00 C ATOM 210 O CYS A 18 -9.957 2.937 -5.156 1.00 0.00 O ATOM 211 CB CYS A 18 -8.715 0.296 -3.521 1.00 0.00 C ATOM 212 SG CYS A 18 -7.362 0.863 -2.441 1.00 0.00 S ATOM 0 H CYS A 18 -6.626 1.082 -5.233 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.511 0.488 -5.508 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.668 0.534 -3.047 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.665 -0.789 -3.609 1.00 0.00 H new ATOM 217 N GLY A 19 -7.848 3.120 -4.394 1.00 0.00 N ATOM 218 CA GLY A 19 -7.926 4.564 -4.270 1.00 0.00 C ATOM 219 C GLY A 19 -7.232 5.077 -3.024 1.00 0.00 C ATOM 220 O GLY A 19 -6.777 6.220 -2.983 1.00 0.00 O ATOM 0 H GLY A 19 -6.953 2.714 -4.121 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.476 5.026 -5.149 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.973 4.868 -4.250 1.00 0.00 H new ATOM 224 N LYS A 20 -7.151 4.231 -2.003 1.00 0.00 N ATOM 225 CA LYS A 20 -6.508 4.604 -0.748 1.00 0.00 C ATOM 226 C LYS A 20 -5.227 5.390 -1.006 1.00 0.00 C ATOM 227 O LYS A 20 -4.407 5.003 -1.839 1.00 0.00 O ATOM 228 CB LYS A 20 -6.195 3.355 0.079 1.00 0.00 C ATOM 229 CG LYS A 20 -6.222 3.597 1.579 1.00 0.00 C ATOM 230 CD LYS A 20 -6.636 2.347 2.337 1.00 0.00 C ATOM 231 CE LYS A 20 -8.150 2.211 2.403 1.00 0.00 C ATOM 232 NZ LYS A 20 -8.568 0.819 2.727 1.00 0.00 N ATOM 0 H LYS A 20 -7.523 3.281 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.197 5.239 -0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.916 2.576 -0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.211 2.980 -0.203 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.236 3.918 1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.915 4.407 1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.212 1.468 1.851 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.228 2.381 3.347 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.543 2.893 3.157 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.583 2.507 1.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.606 0.768 2.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.214 0.171 1.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.176 0.545 3.650 1.00 0.00 H new ATOM 246 N SER A 21 -5.061 6.495 -0.286 1.00 0.00 N ATOM 247 CA SER A 21 -3.880 7.337 -0.439 1.00 0.00 C ATOM 248 C SER A 21 -3.045 7.338 0.837 1.00 0.00 C ATOM 249 O SER A 21 -3.553 7.070 1.926 1.00 0.00 O ATOM 250 CB SER A 21 -4.290 8.767 -0.795 1.00 0.00 C ATOM 251 OG SER A 21 -5.271 8.777 -1.818 1.00 0.00 O ATOM 0 H SER A 21 -5.729 6.828 0.409 1.00 0.00 H new ATOM 0 HA SER A 21 -3.275 6.928 -1.248 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.679 9.268 0.091 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.415 9.329 -1.121 1.00 0.00 H new ATOM 0 HG SER A 21 -5.517 9.702 -2.026 1.00 0.00 H new ATOM 257 N PHE A 22 -1.759 7.643 0.695 1.00 0.00 N ATOM 258 CA PHE A 22 -0.851 7.678 1.836 1.00 0.00 C ATOM 259 C PHE A 22 0.208 8.762 1.654 1.00 0.00 C ATOM 260 O PHE A 22 0.479 9.199 0.535 1.00 0.00 O ATOM 261 CB PHE A 22 -0.177 6.317 2.021 1.00 0.00 C ATOM 262 CG PHE A 22 -1.128 5.159 1.915 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.418 4.595 0.683 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.730 4.633 3.046 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.293 3.530 0.582 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.605 3.567 2.952 1.00 0.00 C ATOM 267 CZ PHE A 22 -2.886 3.014 1.718 1.00 0.00 C ATOM 0 H PHE A 22 -1.322 7.869 -0.199 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.435 7.910 2.727 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.606 6.203 1.272 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.309 6.290 2.997 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.955 4.992 -0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.513 5.061 4.014 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.513 3.101 -0.385 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.068 3.167 3.842 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.568 2.180 1.641 1.00 0.00 H new ATOM 277 N ILE A 23 0.803 9.191 2.762 1.00 0.00 N ATOM 278 CA ILE A 23 1.832 10.222 2.726 1.00 0.00 C ATOM 279 C ILE A 23 3.225 9.606 2.644 1.00 0.00 C ATOM 280 O ILE A 23 4.089 10.091 1.913 1.00 0.00 O ATOM 281 CB ILE A 23 1.758 11.135 3.964 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.398 11.832 4.030 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.883 12.159 3.935 1.00 0.00 C ATOM 284 CD1 ILE A 23 -0.018 12.212 5.434 1.00 0.00 C ATOM 0 H ILE A 23 0.590 8.840 3.696 1.00 0.00 H new ATOM 0 HA ILE A 23 1.649 10.820 1.833 1.00 0.00 H new ATOM 0 HB ILE A 23 1.874 10.521 4.857 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.429 12.730 3.413 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.359 11.176 3.600 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.817 12.797 4.816 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.844 11.644 3.931 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.795 12.771 3.037 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.991 12.702 5.405 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.081 11.315 6.050 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.718 12.893 5.860 1.00 0.00 H new ATOM 296 N LYS A 24 3.437 8.534 3.399 1.00 0.00 N ATOM 297 CA LYS A 24 4.723 7.848 3.412 1.00 0.00 C ATOM 298 C LYS A 24 4.689 6.610 2.521 1.00 0.00 C ATOM 299 O LYS A 24 3.661 5.941 2.409 1.00 0.00 O ATOM 300 CB LYS A 24 5.099 7.450 4.841 1.00 0.00 C ATOM 301 CG LYS A 24 5.337 8.635 5.760 1.00 0.00 C ATOM 302 CD LYS A 24 5.463 8.200 7.210 1.00 0.00 C ATOM 303 CE LYS A 24 4.103 7.904 7.823 1.00 0.00 C ATOM 304 NZ LYS A 24 4.167 7.833 9.309 1.00 0.00 N ATOM 0 H LYS A 24 2.733 8.121 4.011 1.00 0.00 H new ATOM 0 HA LYS A 24 5.475 8.534 3.023 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.304 6.832 5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.999 6.836 4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.245 9.156 5.455 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.514 9.343 5.662 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.092 7.312 7.271 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.960 8.982 7.784 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.395 8.678 7.527 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.726 6.960 7.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.220 7.630 9.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.823 7.077 9.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.503 8.742 9.686 1.00 0.00 H new ATOM 318 N LYS A 25 5.818 6.310 1.889 1.00 0.00 N ATOM 319 CA LYS A 25 5.919 5.151 1.010 1.00 0.00 C ATOM 320 C LYS A 25 5.559 3.870 1.755 1.00 0.00 C ATOM 321 O LYS A 25 4.720 3.092 1.302 1.00 0.00 O ATOM 322 CB LYS A 25 7.334 5.041 0.437 1.00 0.00 C ATOM 323 CG LYS A 25 7.578 3.759 -0.340 1.00 0.00 C ATOM 324 CD LYS A 25 7.244 3.928 -1.813 1.00 0.00 C ATOM 325 CE LYS A 25 5.791 3.579 -2.099 1.00 0.00 C ATOM 326 NZ LYS A 25 5.507 2.139 -1.848 1.00 0.00 N ATOM 0 H LYS A 25 6.677 6.854 1.969 1.00 0.00 H new ATOM 0 HA LYS A 25 5.212 5.285 0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.519 5.893 -0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.053 5.104 1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.621 3.461 -0.234 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.973 2.956 0.081 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.438 4.957 -2.115 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.897 3.291 -2.410 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.141 4.192 -1.475 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.557 3.820 -3.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.562 1.903 -2.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.219 1.555 -2.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.541 1.951 -0.826 1.00 0.00 H new ATOM 340 N SER A 26 6.199 3.658 2.901 1.00 0.00 N ATOM 341 CA SER A 26 5.947 2.469 3.707 1.00 0.00 C ATOM 342 C SER A 26 4.449 2.221 3.856 1.00 0.00 C ATOM 343 O SER A 26 3.980 1.092 3.714 1.00 0.00 O ATOM 344 CB SER A 26 6.591 2.618 5.087 1.00 0.00 C ATOM 345 OG SER A 26 7.972 2.918 4.977 1.00 0.00 O ATOM 0 H SER A 26 6.895 4.293 3.292 1.00 0.00 H new ATOM 0 HA SER A 26 6.390 1.613 3.197 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.087 3.409 5.643 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.460 1.696 5.654 1.00 0.00 H new ATOM 0 HG SER A 26 8.359 3.010 5.873 1.00 0.00 H new ATOM 351 N GLN A 27 3.705 3.284 4.144 1.00 0.00 N ATOM 352 CA GLN A 27 2.261 3.181 4.313 1.00 0.00 C ATOM 353 C GLN A 27 1.623 2.465 3.127 1.00 0.00 C ATOM 354 O GLN A 27 0.825 1.542 3.301 1.00 0.00 O ATOM 355 CB GLN A 27 1.645 4.572 4.475 1.00 0.00 C ATOM 356 CG GLN A 27 1.932 5.211 5.824 1.00 0.00 C ATOM 357 CD GLN A 27 1.517 4.332 6.986 1.00 0.00 C ATOM 358 OE1 GLN A 27 2.248 3.426 7.387 1.00 0.00 O ATOM 359 NE2 GLN A 27 0.337 4.595 7.536 1.00 0.00 N ATOM 0 H GLN A 27 4.078 4.226 4.265 1.00 0.00 H new ATOM 0 HA GLN A 27 2.067 2.598 5.213 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.024 5.222 3.686 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.566 4.501 4.338 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.998 5.428 5.900 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.408 6.164 5.889 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.237 5.356 7.172 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.005 4.036 8.322 1.00 0.00 H new ATOM 368 N LEU A 28 1.979 2.894 1.922 1.00 0.00 N ATOM 369 CA LEU A 28 1.442 2.294 0.706 1.00 0.00 C ATOM 370 C LEU A 28 1.880 0.838 0.578 1.00 0.00 C ATOM 371 O LEU A 28 1.049 -0.063 0.453 1.00 0.00 O ATOM 372 CB LEU A 28 1.897 3.085 -0.522 1.00 0.00 C ATOM 373 CG LEU A 28 1.455 2.533 -1.878 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.061 2.545 -1.991 1.00 0.00 C ATOM 375 CD2 LEU A 28 2.083 3.334 -3.009 1.00 0.00 C ATOM 0 H LEU A 28 2.638 3.656 1.760 1.00 0.00 H new ATOM 0 HA LEU A 28 0.354 2.323 0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.526 4.106 -0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.986 3.139 -0.512 1.00 0.00 H new ATOM 0 HG LEU A 28 1.796 1.501 -1.958 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.357 2.149 -2.962 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.490 1.928 -1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.425 3.567 -1.890 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.758 2.928 -3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.773 4.376 -2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.169 3.273 -2.939 1.00 0.00 H new ATOM 387 N HIS A 29 3.190 0.614 0.611 1.00 0.00 N ATOM 388 CA HIS A 29 3.738 -0.733 0.502 1.00 0.00 C ATOM 389 C HIS A 29 2.936 -1.716 1.347 1.00 0.00 C ATOM 390 O HIS A 29 2.460 -2.736 0.848 1.00 0.00 O ATOM 391 CB HIS A 29 5.204 -0.746 0.936 1.00 0.00 C ATOM 392 CG HIS A 29 6.164 -0.492 -0.185 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.389 0.115 -0.005 1.00 0.00 N ATOM 394 CD2 HIS A 29 6.074 -0.769 -1.507 1.00 0.00 C ATOM 395 CE1 HIS A 29 8.010 0.202 -1.168 1.00 0.00 C ATOM 396 NE2 HIS A 29 7.233 -0.327 -2.096 1.00 0.00 N ATOM 0 H HIS A 29 3.891 1.348 0.712 1.00 0.00 H new ATOM 0 HA HIS A 29 3.673 -1.042 -0.541 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.352 0.009 1.708 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.432 -1.712 1.387 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.245 -1.249 -2.006 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.987 0.632 -1.332 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.457 -0.396 -3.089 1.00 0.00 H new ATOM 404 N VAL A 30 2.789 -1.404 2.631 1.00 0.00 N ATOM 405 CA VAL A 30 2.044 -2.260 3.546 1.00 0.00 C ATOM 406 C VAL A 30 0.628 -2.506 3.038 1.00 0.00 C ATOM 407 O VAL A 30 0.097 -3.611 3.158 1.00 0.00 O ATOM 408 CB VAL A 30 1.973 -1.646 4.957 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.046 -2.459 5.847 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.363 -1.550 5.567 1.00 0.00 C ATOM 0 H VAL A 30 3.176 -0.564 3.061 1.00 0.00 H new ATOM 0 HA VAL A 30 2.578 -3.209 3.598 1.00 0.00 H new ATOM 0 HB VAL A 30 1.567 -0.638 4.875 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.009 -2.010 6.840 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.045 -2.470 5.416 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.419 -3.480 5.924 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.294 -1.114 6.564 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.800 -2.546 5.636 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.993 -0.921 4.939 1.00 0.00 H new ATOM 420 N HIS A 31 0.020 -1.469 2.470 1.00 0.00 N ATOM 421 CA HIS A 31 -1.335 -1.573 1.943 1.00 0.00 C ATOM 422 C HIS A 31 -1.365 -2.440 0.687 1.00 0.00 C ATOM 423 O HIS A 31 -1.997 -3.496 0.666 1.00 0.00 O ATOM 424 CB HIS A 31 -1.891 -0.183 1.630 1.00 0.00 C ATOM 425 CG HIS A 31 -3.145 -0.210 0.812 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.393 -0.437 1.354 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.340 -0.035 -0.516 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.300 -0.402 0.394 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.687 -0.159 -0.750 1.00 0.00 N ATOM 0 H HIS A 31 0.445 -0.548 2.363 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.959 -2.043 2.703 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.089 0.339 2.566 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.132 0.391 1.098 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.585 -0.606 2.341 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.578 0.165 -1.254 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.362 -0.547 0.523 1.00 0.00 H new ATOM 437 N GLN A 32 -0.678 -1.985 -0.356 1.00 0.00 N ATOM 438 CA GLN A 32 -0.628 -2.719 -1.615 1.00 0.00 C ATOM 439 C GLN A 32 -0.615 -4.224 -1.368 1.00 0.00 C ATOM 440 O GLN A 32 -1.135 -4.999 -2.170 1.00 0.00 O ATOM 441 CB GLN A 32 0.609 -2.312 -2.418 1.00 0.00 C ATOM 442 CG GLN A 32 0.409 -1.052 -3.245 1.00 0.00 C ATOM 443 CD GLN A 32 -0.209 -1.335 -4.600 1.00 0.00 C ATOM 444 OE1 GLN A 32 -0.042 -2.421 -5.157 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.930 -0.358 -5.138 1.00 0.00 N ATOM 0 H GLN A 32 -0.149 -1.113 -0.354 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.522 -2.471 -2.187 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.443 -2.159 -1.733 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.888 -3.131 -3.081 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.229 -0.359 -2.696 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.370 -0.557 -3.385 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.042 0.526 -4.641 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.372 -0.492 -6.048 1.00 0.00 H new ATOM 454 N ARG A 33 -0.017 -4.630 -0.253 1.00 0.00 N ATOM 455 CA ARG A 33 0.065 -6.043 0.099 1.00 0.00 C ATOM 456 C ARG A 33 -1.282 -6.732 -0.100 1.00 0.00 C ATOM 457 O ARG A 33 -1.360 -7.799 -0.709 1.00 0.00 O ATOM 458 CB ARG A 33 0.522 -6.203 1.550 1.00 0.00 C ATOM 459 CG ARG A 33 1.966 -5.788 1.784 1.00 0.00 C ATOM 460 CD ARG A 33 2.460 -6.236 3.150 1.00 0.00 C ATOM 461 NE ARG A 33 1.483 -5.966 4.201 1.00 0.00 N ATOM 462 CZ ARG A 33 0.549 -6.834 4.576 1.00 0.00 C ATOM 463 NH1 ARG A 33 0.468 -8.020 3.989 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.305 -6.516 5.541 1.00 0.00 N ATOM 0 H ARG A 33 0.418 -4.001 0.422 1.00 0.00 H new ATOM 0 HA ARG A 33 0.795 -6.514 -0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.127 -5.609 2.194 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.399 -7.244 1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.599 -6.218 1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.052 -4.704 1.702 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.679 -7.303 3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.394 -5.725 3.383 1.00 0.00 H new ATOM 0 HE ARG A 33 1.519 -5.062 4.673 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.123 -8.268 3.248 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.250 -8.684 4.279 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.245 -5.605 5.995 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.021 -7.183 5.828 1.00 0.00 H new ATOM 478 N ILE A 34 -2.338 -6.114 0.417 1.00 0.00 N ATOM 479 CA ILE A 34 -3.681 -6.668 0.295 1.00 0.00 C ATOM 480 C ILE A 34 -4.059 -6.877 -1.167 1.00 0.00 C ATOM 481 O ILE A 34 -4.783 -7.814 -1.505 1.00 0.00 O ATOM 482 CB ILE A 34 -4.729 -5.755 0.959 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.982 -4.519 0.094 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.270 -5.348 2.352 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.093 -3.634 0.614 1.00 0.00 C ATOM 0 H ILE A 34 -2.290 -5.230 0.924 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.673 -7.630 0.807 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.664 -6.308 1.052 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.063 -3.936 0.031 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.227 -4.838 -0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.021 -4.703 2.809 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.135 -6.239 2.965 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.325 -4.810 2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.216 -2.778 -0.049 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.023 -4.201 0.651 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.841 -3.284 1.615 1.00 0.00 H new ATOM 497 N HIS A 35 -3.563 -5.998 -2.032 1.00 0.00 N ATOM 498 CA HIS A 35 -3.847 -6.087 -3.460 1.00 0.00 C ATOM 499 C HIS A 35 -3.022 -7.194 -4.110 1.00 0.00 C ATOM 500 O HIS A 35 -3.543 -8.002 -4.879 1.00 0.00 O ATOM 501 CB HIS A 35 -3.556 -4.751 -4.144 1.00 0.00 C ATOM 502 CG HIS A 35 -4.570 -3.690 -3.841 1.00 0.00 C ATOM 503 ND1 HIS A 35 -5.924 -3.867 -4.033 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.421 -2.436 -3.355 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.564 -2.766 -3.680 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.674 -1.882 -3.265 1.00 0.00 N ATOM 0 H HIS A 35 -2.963 -5.216 -1.769 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.904 -6.326 -3.581 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.572 -4.400 -3.834 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.515 -4.905 -5.222 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.363 -4.715 -4.391 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.489 -1.959 -3.088 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.632 -2.615 -3.723 1.00 0.00 H new ATOM 514 N THR A 36 -1.730 -7.224 -3.796 1.00 0.00 N ATOM 515 CA THR A 36 -0.833 -8.230 -4.351 1.00 0.00 C ATOM 516 C THR A 36 -0.709 -9.430 -3.419 1.00 0.00 C ATOM 517 O THR A 36 -0.210 -9.312 -2.301 1.00 0.00 O ATOM 518 CB THR A 36 0.570 -7.649 -4.610 1.00 0.00 C ATOM 519 OG1 THR A 36 1.555 -8.685 -4.512 1.00 0.00 O ATOM 520 CG2 THR A 36 0.890 -6.543 -3.616 1.00 0.00 C ATOM 0 H THR A 36 -1.282 -6.564 -3.161 1.00 0.00 H new ATOM 0 HA THR A 36 -1.266 -8.552 -5.298 1.00 0.00 H new ATOM 0 HB THR A 36 0.585 -7.228 -5.615 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.444 -8.308 -4.679 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.886 -6.148 -3.819 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.156 -5.743 -3.713 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.858 -6.944 -2.603 1.00 0.00 H new ATOM 528 N GLY A 37 -1.167 -10.587 -3.888 1.00 0.00 N ATOM 529 CA GLY A 37 -1.098 -11.793 -3.084 1.00 0.00 C ATOM 530 C GLY A 37 -2.457 -12.433 -2.881 1.00 0.00 C ATOM 531 O GLY A 37 -3.116 -12.824 -3.844 1.00 0.00 O ATOM 0 H GLY A 37 -1.585 -10.710 -4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.431 -12.509 -3.565 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.664 -11.554 -2.113 1.00 0.00 H new ATOM 535 N GLU A 38 -2.877 -12.542 -1.624 1.00 0.00 N ATOM 536 CA GLU A 38 -4.165 -13.142 -1.299 1.00 0.00 C ATOM 537 C GLU A 38 -5.093 -12.119 -0.649 1.00 0.00 C ATOM 538 O GLU A 38 -4.675 -11.342 0.208 1.00 0.00 O ATOM 539 CB GLU A 38 -3.975 -14.339 -0.365 1.00 0.00 C ATOM 540 CG GLU A 38 -3.696 -15.642 -1.095 1.00 0.00 C ATOM 541 CD GLU A 38 -2.871 -16.609 -0.268 1.00 0.00 C ATOM 542 OE1 GLU A 38 -3.464 -17.372 0.522 1.00 0.00 O ATOM 543 OE2 GLU A 38 -1.630 -16.603 -0.413 1.00 0.00 O ATOM 0 H GLU A 38 -2.344 -12.223 -0.815 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.622 -13.484 -2.228 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.150 -14.130 0.316 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.870 -14.459 0.245 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.641 -16.114 -1.363 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.172 -15.427 -2.026 1.00 0.00 H new ATOM 550 N ASN A 39 -6.356 -12.126 -1.065 1.00 0.00 N ATOM 551 CA ASN A 39 -7.343 -11.199 -0.525 1.00 0.00 C ATOM 552 C ASN A 39 -8.465 -11.951 0.184 1.00 0.00 C ATOM 553 O ASN A 39 -8.883 -13.032 -0.234 1.00 0.00 O ATOM 554 CB ASN A 39 -7.924 -10.331 -1.643 1.00 0.00 C ATOM 555 CG ASN A 39 -7.047 -9.135 -1.961 1.00 0.00 C ATOM 556 OD1 ASN A 39 -6.214 -9.185 -2.866 1.00 0.00 O ATOM 557 ND2 ASN A 39 -7.231 -8.052 -1.215 1.00 0.00 N ATOM 0 H ASN A 39 -6.719 -12.763 -1.774 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.843 -10.558 0.201 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.049 -10.936 -2.541 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -8.915 -9.984 -1.352 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -6.670 -7.217 -1.382 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.933 -8.056 -0.475 1.00 0.00 H new ATOM 564 N PRO A 40 -8.966 -11.368 1.283 1.00 0.00 N ATOM 565 CA PRO A 40 -10.047 -11.965 2.073 1.00 0.00 C ATOM 566 C PRO A 40 -11.382 -11.947 1.336 1.00 0.00 C ATOM 567 O PRO A 40 -12.351 -12.568 1.772 1.00 0.00 O ATOM 568 CB PRO A 40 -10.111 -11.075 3.317 1.00 0.00 C ATOM 569 CG PRO A 40 -9.562 -9.763 2.872 1.00 0.00 C ATOM 570 CD PRO A 40 -8.516 -10.081 1.839 1.00 0.00 C ATOM 0 HA PRO A 40 -9.858 -13.016 2.293 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -11.134 -10.974 3.679 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.523 -11.494 4.134 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.347 -9.134 2.452 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.129 -9.216 3.710 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.461 -9.309 1.072 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.524 -10.160 2.283 1.00 0.00 H new ATOM 578 N SER A 41 -11.425 -11.232 0.217 1.00 0.00 N ATOM 579 CA SER A 41 -12.643 -11.130 -0.579 1.00 0.00 C ATOM 580 C SER A 41 -12.338 -10.585 -1.971 1.00 0.00 C ATOM 581 O SER A 41 -11.535 -9.665 -2.128 1.00 0.00 O ATOM 582 CB SER A 41 -13.662 -10.230 0.122 1.00 0.00 C ATOM 583 OG SER A 41 -13.119 -8.946 0.377 1.00 0.00 O ATOM 0 H SER A 41 -10.631 -10.715 -0.159 1.00 0.00 H new ATOM 0 HA SER A 41 -13.064 -12.130 -0.684 1.00 0.00 H new ATOM 0 HB2 SER A 41 -14.554 -10.135 -0.497 1.00 0.00 H new ATOM 0 HB3 SER A 41 -13.973 -10.690 1.060 1.00 0.00 H new ATOM 0 HG SER A 41 -13.791 -8.390 0.824 1.00 0.00 H new ATOM 589 N GLY A 42 -12.986 -11.160 -2.980 1.00 0.00 N ATOM 590 CA GLY A 42 -12.771 -10.719 -4.346 1.00 0.00 C ATOM 591 C GLY A 42 -12.946 -11.840 -5.351 1.00 0.00 C ATOM 592 O GLY A 42 -11.981 -12.474 -5.780 1.00 0.00 O ATOM 0 H GLY A 42 -13.655 -11.923 -2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -13.468 -9.914 -4.579 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.766 -10.307 -4.438 1.00 0.00 H new ATOM 596 N PRO A 43 -14.203 -12.101 -5.740 1.00 0.00 N ATOM 597 CA PRO A 43 -14.530 -13.155 -6.705 1.00 0.00 C ATOM 598 C PRO A 43 -14.059 -12.817 -8.115 1.00 0.00 C ATOM 599 O PRO A 43 -13.489 -13.660 -8.808 1.00 0.00 O ATOM 600 CB PRO A 43 -16.059 -13.220 -6.653 1.00 0.00 C ATOM 601 CG PRO A 43 -16.481 -11.866 -6.199 1.00 0.00 C ATOM 602 CD PRO A 43 -15.401 -11.385 -5.270 1.00 0.00 C ATOM 0 HA PRO A 43 -14.040 -14.098 -6.461 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -16.478 -13.458 -7.630 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -16.399 -13.993 -5.963 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -16.597 -11.189 -7.046 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -17.444 -11.908 -5.690 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -15.272 -10.304 -5.329 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -15.629 -11.623 -4.231 1.00 0.00 H new ATOM 610 N SER A 44 -14.301 -11.579 -8.534 1.00 0.00 N ATOM 611 CA SER A 44 -13.904 -11.132 -9.864 1.00 0.00 C ATOM 612 C SER A 44 -12.482 -11.580 -10.186 1.00 0.00 C ATOM 613 O SER A 44 -11.526 -11.168 -9.529 1.00 0.00 O ATOM 614 CB SER A 44 -14.006 -9.608 -9.964 1.00 0.00 C ATOM 615 OG SER A 44 -15.359 -9.188 -9.977 1.00 0.00 O ATOM 0 H SER A 44 -14.770 -10.868 -7.972 1.00 0.00 H new ATOM 0 HA SER A 44 -14.581 -11.583 -10.589 1.00 0.00 H new ATOM 0 HB2 SER A 44 -13.488 -9.150 -9.122 1.00 0.00 H new ATOM 0 HB3 SER A 44 -13.507 -9.266 -10.870 1.00 0.00 H new ATOM 0 HG SER A 44 -15.398 -8.211 -10.040 1.00 0.00 H new ATOM 621 N SER A 45 -12.350 -12.426 -11.203 1.00 0.00 N ATOM 622 CA SER A 45 -11.046 -12.934 -11.611 1.00 0.00 C ATOM 623 C SER A 45 -10.749 -12.567 -13.062 1.00 0.00 C ATOM 624 O SER A 45 -11.299 -13.161 -13.989 1.00 0.00 O ATOM 625 CB SER A 45 -10.988 -14.452 -11.435 1.00 0.00 C ATOM 626 OG SER A 45 -11.240 -14.819 -10.089 1.00 0.00 O ATOM 0 H SER A 45 -13.131 -12.774 -11.759 1.00 0.00 H new ATOM 0 HA SER A 45 -10.290 -12.473 -10.976 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.721 -14.925 -12.088 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.008 -14.819 -11.738 1.00 0.00 H new ATOM 0 HG SER A 45 -12.081 -14.414 -9.792 1.00 0.00 H new ATOM 632 N GLY A 46 -9.875 -11.583 -13.251 1.00 0.00 N ATOM 633 CA GLY A 46 -9.520 -11.153 -14.591 1.00 0.00 C ATOM 634 C GLY A 46 -9.890 -9.707 -14.852 1.00 0.00 C ATOM 635 O GLY A 46 -9.308 -8.818 -14.233 1.00 0.00 O ATOM 0 H GLY A 46 -9.406 -11.076 -12.500 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.448 -11.283 -14.739 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -10.022 -11.790 -15.319 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 -5.411 -0.153 -2.516 1.00 0.00 ZN