USER MOD reduce.3.24.130724 H: found=0, std=0, add=726, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 724 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 80 HIS HD1 : A 80 HIS ND1 : A 109 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HD1 : A 82 HIS ND1 : A 110 ZNZN :(H bumps) USER MOD Set 1.1: A 25 LYS NZ :NH3+ 170:sc= 1.3 (180deg=1.1) USER MOD Set 1.2: A 59 ASN : amide:sc= -1.3 K(o=-0.0014,f=-1.1!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.474 K(o=-0.47,f=-3.2!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -172:sc=-0.00259 (180deg=-0.0824) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -158:sc= 0.0548 USER MOD Single : A 28 ASN : amide:sc= 0.375 K(o=0.37,f=-5!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.022 USER MOD Single : A 41 ASN : amide:sc= 0.181 K(o=0.18,f=-1.4) USER MOD Single : A 47 ASN : amide:sc= 0.532 K(o=0.53,f=-2.1!) USER MOD Single : A 48 HIS : no HD1:sc= -0.423 K(o=-0.42,f=-3.8!) USER MOD Single : A 50 MET CE :methyl 165:sc= -0.0307 (180deg=-0.318) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 60 GLN : amide:sc= -0.234 K(o=-0.23,f=-0.77) USER MOD Single : A 62 SER OG : rot -169:sc= 0.00345 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 170:sc= -1.48! USER MOD Single : A 76 ASN : amide:sc= -0.209 K(o=-0.21,f=-1.2) USER MOD Single : A 77 HIS :FLIP no HE2:sc= -3.72! C(o=-5.6!,f=-3.7!) USER MOD Single : A 85 SER OG : rot 101:sc= 1.23 USER MOD Single : A 89 LYS NZ :NH3+ -174:sc=-0.00718 (180deg=-0.0864) USER MOD Single : A 90 THR OG1 : rot 6:sc= 0.859 USER MOD Single : A 92 GLN : amide:sc= -0.348 K(o=-0.35,f=-1.3) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 105 LYS NZ :NH3+ -158:sc= 1.15 (180deg=1.01) USER MOD Single : A 106 TYR OH : rot 180:sc= 0 USER MOD Single : A 108 HIS : no HD1:sc= 0.154 K(o=0.15,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 9.535 -3.555 -21.947 1.00 70.53 N ATOM 2 CA GLY A 9 8.144 -3.492 -21.580 1.00 22.32 C ATOM 3 C GLY A 9 7.875 -2.374 -20.602 1.00 31.13 C ATOM 4 O GLY A 9 8.752 -1.995 -19.812 1.00 2.04 O ATOM 0 HA2 GLY A 9 7.538 -3.347 -22.474 1.00 22.32 H new ATOM 0 HA3 GLY A 9 7.840 -4.442 -21.140 1.00 22.32 H new ATOM 8 N GLY A 10 6.680 -1.859 -20.637 1.00 71.21 N ATOM 9 CA GLY A 10 6.318 -0.769 -19.775 1.00 51.31 C ATOM 10 C GLY A 10 5.559 0.293 -20.524 1.00 53.43 C ATOM 11 O GLY A 10 5.410 0.212 -21.754 1.00 24.51 O ATOM 0 H GLY A 10 5.935 -2.178 -21.257 1.00 71.21 H new ATOM 0 HA2 GLY A 10 5.709 -1.141 -18.951 1.00 51.31 H new ATOM 0 HA3 GLY A 10 7.217 -0.335 -19.337 1.00 51.31 H new ATOM 15 N GLY A 11 5.083 1.279 -19.806 1.00 31.15 N ATOM 16 CA GLY A 11 4.335 2.345 -20.416 1.00 73.54 C ATOM 17 C GLY A 11 5.187 3.569 -20.650 1.00 45.33 C ATOM 18 O GLY A 11 5.792 4.103 -19.714 1.00 13.23 O ATOM 0 H GLY A 11 5.201 1.364 -18.796 1.00 31.15 H new ATOM 0 HA2 GLY A 11 3.923 2.002 -21.365 1.00 73.54 H new ATOM 0 HA3 GLY A 11 3.491 2.607 -19.778 1.00 73.54 H new ATOM 22 N GLY A 12 5.237 4.020 -21.886 1.00 21.33 N ATOM 23 CA GLY A 12 6.035 5.172 -22.208 1.00 55.31 C ATOM 24 C GLY A 12 5.241 6.262 -22.893 1.00 62.12 C ATOM 25 O GLY A 12 5.812 7.240 -23.376 1.00 41.14 O ATOM 0 H GLY A 12 4.738 3.607 -22.674 1.00 21.33 H new ATOM 0 HA2 GLY A 12 6.476 5.570 -21.294 1.00 55.31 H new ATOM 0 HA3 GLY A 12 6.859 4.869 -22.854 1.00 55.31 H new ATOM 29 N THR A 13 3.934 6.115 -22.936 1.00 71.50 N ATOM 30 CA THR A 13 3.112 7.089 -23.604 1.00 54.12 C ATOM 31 C THR A 13 2.061 7.678 -22.657 1.00 73.13 C ATOM 32 O THR A 13 1.060 7.043 -22.312 1.00 65.35 O ATOM 33 CB THR A 13 2.471 6.521 -24.911 1.00 20.31 C ATOM 34 OG1 THR A 13 1.648 7.508 -25.548 1.00 43.32 O ATOM 35 CG2 THR A 13 1.663 5.253 -24.648 1.00 42.11 C ATOM 0 H THR A 13 3.425 5.336 -22.519 1.00 71.50 H new ATOM 0 HA THR A 13 3.766 7.906 -23.910 1.00 54.12 H new ATOM 0 HB THR A 13 3.291 6.259 -25.579 1.00 20.31 H new ATOM 0 HG1 THR A 13 1.258 7.131 -26.365 1.00 43.32 H new ATOM 0 HG21 THR A 13 1.236 4.893 -25.584 1.00 42.11 H new ATOM 0 HG22 THR A 13 2.315 4.487 -24.228 1.00 42.11 H new ATOM 0 HG23 THR A 13 0.861 5.472 -23.944 1.00 42.11 H new ATOM 43 N ASN A 14 2.318 8.895 -22.210 1.00 41.10 N ATOM 44 CA ASN A 14 1.387 9.620 -21.360 1.00 20.03 C ATOM 45 C ASN A 14 1.669 11.106 -21.462 1.00 3.51 C ATOM 46 O ASN A 14 2.799 11.543 -21.217 1.00 22.44 O ATOM 47 CB ASN A 14 1.498 9.154 -19.907 1.00 44.02 C ATOM 48 CG ASN A 14 0.366 9.670 -19.034 1.00 5.30 C ATOM 49 OD1 ASN A 14 0.450 10.753 -18.453 1.00 60.13 O ATOM 50 ND2 ASN A 14 -0.688 8.890 -18.928 1.00 21.25 N ATOM 0 H ASN A 14 3.174 9.407 -22.424 1.00 41.10 H new ATOM 0 HA ASN A 14 0.370 9.420 -21.697 1.00 20.03 H new ATOM 0 HB2 ASN A 14 1.504 8.064 -19.879 1.00 44.02 H new ATOM 0 HB3 ASN A 14 2.450 9.489 -19.495 1.00 44.02 H new ATOM 0 HD21 ASN A 14 -1.477 9.175 -18.347 1.00 21.25 H new ATOM 0 HD22 ASN A 14 -0.716 8.001 -19.427 1.00 21.25 H new ATOM 57 N SER A 15 0.675 11.869 -21.860 1.00 20.33 N ATOM 58 CA SER A 15 0.826 13.297 -22.000 1.00 21.23 C ATOM 59 C SER A 15 -0.489 13.988 -21.675 1.00 52.11 C ATOM 60 O SER A 15 -1.567 13.465 -21.985 1.00 65.11 O ATOM 61 CB SER A 15 1.261 13.628 -23.438 1.00 0.02 C ATOM 62 OG SER A 15 1.553 15.012 -23.596 1.00 45.31 O ATOM 0 H SER A 15 -0.254 11.518 -22.094 1.00 20.33 H new ATOM 0 HA SER A 15 1.589 13.653 -21.307 1.00 21.23 H new ATOM 0 HB2 SER A 15 2.141 13.039 -23.696 1.00 0.02 H new ATOM 0 HB3 SER A 15 0.471 13.342 -24.132 1.00 0.02 H new ATOM 0 HG SER A 15 1.827 15.185 -24.521 1.00 45.31 H new ATOM 68 N GLY A 16 -0.414 15.143 -21.040 1.00 54.12 N ATOM 69 CA GLY A 16 -1.604 15.889 -20.734 1.00 22.43 C ATOM 70 C GLY A 16 -2.325 15.344 -19.525 1.00 22.52 C ATOM 71 O GLY A 16 -3.547 15.458 -19.430 1.00 62.45 O ATOM 0 H GLY A 16 0.456 15.577 -20.731 1.00 54.12 H new ATOM 0 HA2 GLY A 16 -1.341 16.932 -20.558 1.00 22.43 H new ATOM 0 HA3 GLY A 16 -2.274 15.869 -21.594 1.00 22.43 H new ATOM 75 N ALA A 17 -1.570 14.750 -18.611 1.00 12.52 N ATOM 76 CA ALA A 17 -2.130 14.155 -17.412 1.00 12.12 C ATOM 77 C ALA A 17 -2.594 15.232 -16.452 1.00 14.44 C ATOM 78 O ALA A 17 -1.794 15.828 -15.737 1.00 64.10 O ATOM 79 CB ALA A 17 -1.122 13.224 -16.748 1.00 30.50 C ATOM 0 H ALA A 17 -0.556 14.669 -18.682 1.00 12.52 H new ATOM 0 HA ALA A 17 -2.997 13.558 -17.696 1.00 12.12 H new ATOM 0 HB1 ALA A 17 -1.564 12.790 -15.851 1.00 30.50 H new ATOM 0 HB2 ALA A 17 -0.851 12.428 -17.441 1.00 30.50 H new ATOM 0 HB3 ALA A 17 -0.230 13.788 -16.476 1.00 30.50 H new ATOM 85 N GLY A 18 -3.876 15.494 -16.460 1.00 1.01 N ATOM 86 CA GLY A 18 -4.434 16.545 -15.649 1.00 60.15 C ATOM 87 C GLY A 18 -5.430 16.023 -14.649 1.00 32.40 C ATOM 88 O GLY A 18 -6.542 16.535 -14.540 1.00 21.24 O ATOM 0 H GLY A 18 -4.558 14.988 -17.025 1.00 1.01 H new ATOM 0 HA2 GLY A 18 -3.631 17.062 -15.124 1.00 60.15 H new ATOM 0 HA3 GLY A 18 -4.918 17.280 -16.292 1.00 60.15 H new ATOM 92 N LYS A 19 -5.049 14.984 -13.934 1.00 24.14 N ATOM 93 CA LYS A 19 -5.898 14.446 -12.890 1.00 52.41 C ATOM 94 C LYS A 19 -5.243 14.637 -11.536 1.00 52.51 C ATOM 95 O LYS A 19 -4.332 13.892 -11.164 1.00 63.13 O ATOM 96 CB LYS A 19 -6.199 12.959 -13.129 1.00 72.23 C ATOM 97 CG LYS A 19 -7.032 12.672 -14.375 1.00 12.04 C ATOM 98 CD LYS A 19 -7.276 11.177 -14.532 1.00 45.44 C ATOM 99 CE LYS A 19 -8.078 10.853 -15.789 1.00 23.02 C ATOM 100 NZ LYS A 19 -9.429 11.464 -15.774 1.00 22.41 N ATOM 0 H LYS A 19 -4.161 14.497 -14.056 1.00 24.14 H new ATOM 0 HA LYS A 19 -6.844 14.988 -12.910 1.00 52.41 H new ATOM 0 HB2 LYS A 19 -5.256 12.419 -13.206 1.00 72.23 H new ATOM 0 HB3 LYS A 19 -6.723 12.563 -12.259 1.00 72.23 H new ATOM 0 HG2 LYS A 19 -7.986 13.195 -14.308 1.00 12.04 H new ATOM 0 HG3 LYS A 19 -6.519 13.056 -15.257 1.00 12.04 H new ATOM 0 HD2 LYS A 19 -6.319 10.656 -14.569 1.00 45.44 H new ATOM 0 HD3 LYS A 19 -7.808 10.804 -13.657 1.00 45.44 H new ATOM 0 HE2 LYS A 19 -7.533 11.206 -16.665 1.00 23.02 H new ATOM 0 HE3 LYS A 19 -8.173 9.772 -15.887 1.00 23.02 H new ATOM 0 HZ1 LYS A 19 -9.981 11.106 -16.580 1.00 22.41 H new ATOM 0 HZ2 LYS A 19 -9.912 11.217 -14.887 1.00 22.41 H new ATOM 0 HZ3 LYS A 19 -9.343 12.498 -15.845 1.00 22.41 H new ATOM 114 N LYS A 20 -5.681 15.658 -10.821 1.00 30.44 N ATOM 115 CA LYS A 20 -5.191 15.934 -9.484 1.00 40.13 C ATOM 116 C LYS A 20 -6.274 16.601 -8.664 1.00 23.11 C ATOM 117 O LYS A 20 -6.930 17.535 -9.136 1.00 54.23 O ATOM 118 CB LYS A 20 -3.958 16.840 -9.513 1.00 54.23 C ATOM 119 CG LYS A 20 -3.372 17.077 -8.125 1.00 1.21 C ATOM 120 CD LYS A 20 -2.153 17.977 -8.153 1.00 32.11 C ATOM 121 CE LYS A 20 -2.530 19.419 -8.453 1.00 72.34 C ATOM 122 NZ LYS A 20 -1.352 20.314 -8.383 1.00 42.44 N ATOM 0 H LYS A 20 -6.385 16.318 -11.151 1.00 30.44 H new ATOM 0 HA LYS A 20 -4.911 14.982 -9.033 1.00 40.13 H new ATOM 0 HB2 LYS A 20 -3.198 16.392 -10.153 1.00 54.23 H new ATOM 0 HB3 LYS A 20 -4.226 17.798 -9.959 1.00 54.23 H new ATOM 0 HG2 LYS A 20 -4.133 17.522 -7.484 1.00 1.21 H new ATOM 0 HG3 LYS A 20 -3.102 16.119 -7.680 1.00 1.21 H new ATOM 0 HD2 LYS A 20 -1.640 17.926 -7.192 1.00 32.11 H new ATOM 0 HD3 LYS A 20 -1.453 17.619 -8.907 1.00 32.11 H new ATOM 0 HE2 LYS A 20 -2.976 19.480 -9.445 1.00 72.34 H new ATOM 0 HE3 LYS A 20 -3.286 19.754 -7.742 1.00 72.34 H new ATOM 0 HZ1 LYS A 20 -1.644 21.290 -8.593 1.00 42.44 H new ATOM 0 HZ2 LYS A 20 -0.941 20.273 -7.428 1.00 42.44 H new ATOM 0 HZ3 LYS A 20 -0.642 20.008 -9.079 1.00 42.44 H new ATOM 136 N ARG A 21 -6.475 16.136 -7.457 1.00 42.44 N ATOM 137 CA ARG A 21 -7.440 16.751 -6.579 1.00 24.10 C ATOM 138 C ARG A 21 -6.707 17.346 -5.371 1.00 32.21 C ATOM 139 O ARG A 21 -5.835 16.701 -4.788 1.00 11.31 O ATOM 140 CB ARG A 21 -8.493 15.733 -6.145 1.00 3.24 C ATOM 141 CG ARG A 21 -9.787 16.341 -5.632 1.00 32.21 C ATOM 142 CD ARG A 21 -10.683 16.844 -6.777 1.00 15.31 C ATOM 143 NE ARG A 21 -10.120 17.997 -7.503 1.00 64.54 N ATOM 144 CZ ARG A 21 -10.643 18.537 -8.617 1.00 35.20 C ATOM 145 NH1 ARG A 21 -11.764 18.057 -9.133 1.00 3.15 N ATOM 146 NH2 ARG A 21 -10.039 19.568 -9.197 1.00 31.31 N ATOM 0 H ARG A 21 -5.985 15.335 -7.060 1.00 42.44 H new ATOM 0 HA ARG A 21 -7.960 17.551 -7.105 1.00 24.10 H new ATOM 0 HB2 ARG A 21 -8.722 15.084 -6.990 1.00 3.24 H new ATOM 0 HB3 ARG A 21 -8.069 15.102 -5.364 1.00 3.24 H new ATOM 0 HG2 ARG A 21 -10.329 15.598 -5.047 1.00 32.21 H new ATOM 0 HG3 ARG A 21 -9.557 17.169 -4.961 1.00 32.21 H new ATOM 0 HD2 ARG A 21 -10.851 16.029 -7.481 1.00 15.31 H new ATOM 0 HD3 ARG A 21 -11.656 17.121 -6.371 1.00 15.31 H new ATOM 0 HE ARG A 21 -9.268 18.417 -7.131 1.00 64.54 H new ATOM 0 HH11 ARG A 21 -12.237 17.272 -8.685 1.00 3.15 H new ATOM 0 HH12 ARG A 21 -12.155 18.472 -9.979 1.00 3.15 H new ATOM 0 HH21 ARG A 21 -9.181 19.947 -8.797 1.00 31.31 H new ATOM 0 HH22 ARG A 21 -10.433 19.980 -10.043 1.00 31.31 H new ATOM 160 N PHE A 22 -7.051 18.581 -5.012 1.00 33.42 N ATOM 161 CA PHE A 22 -6.293 19.323 -3.998 1.00 54.31 C ATOM 162 C PHE A 22 -6.905 19.226 -2.597 1.00 14.33 C ATOM 163 O PHE A 22 -6.332 19.739 -1.632 1.00 21.23 O ATOM 164 CB PHE A 22 -6.148 20.799 -4.415 1.00 32.13 C ATOM 165 CG PHE A 22 -7.450 21.562 -4.509 1.00 1.33 C ATOM 166 CD1 PHE A 22 -8.214 21.514 -5.660 1.00 30.21 C ATOM 167 CD2 PHE A 22 -7.906 22.327 -3.444 1.00 13.14 C ATOM 168 CE1 PHE A 22 -9.400 22.213 -5.754 1.00 4.45 C ATOM 169 CE2 PHE A 22 -9.097 23.023 -3.530 1.00 61.23 C ATOM 170 CZ PHE A 22 -9.843 22.966 -4.688 1.00 50.34 C ATOM 0 H PHE A 22 -7.844 19.089 -5.403 1.00 33.42 H new ATOM 0 HA PHE A 22 -5.309 18.857 -3.942 1.00 54.31 H new ATOM 0 HB2 PHE A 22 -5.499 21.302 -3.698 1.00 32.13 H new ATOM 0 HB3 PHE A 22 -5.648 20.841 -5.382 1.00 32.13 H new ATOM 0 HD1 PHE A 22 -7.878 20.921 -6.498 1.00 30.21 H new ATOM 0 HD2 PHE A 22 -7.323 22.379 -2.537 1.00 13.14 H new ATOM 0 HE1 PHE A 22 -9.981 22.170 -6.663 1.00 4.45 H new ATOM 0 HE2 PHE A 22 -9.442 23.610 -2.692 1.00 61.23 H new ATOM 0 HZ PHE A 22 -10.773 23.510 -4.760 1.00 50.34 H new ATOM 180 N GLU A 23 -8.061 18.594 -2.485 1.00 74.24 N ATOM 181 CA GLU A 23 -8.721 18.469 -1.191 1.00 22.45 C ATOM 182 C GLU A 23 -7.922 17.567 -0.263 1.00 60.23 C ATOM 183 O GLU A 23 -7.205 16.669 -0.723 1.00 65.23 O ATOM 184 CB GLU A 23 -10.161 17.971 -1.342 1.00 12.25 C ATOM 185 CG GLU A 23 -10.305 16.575 -1.928 1.00 63.01 C ATOM 186 CD GLU A 23 -11.754 16.182 -2.079 1.00 32.21 C ATOM 187 OE1 GLU A 23 -12.389 15.804 -1.069 1.00 12.02 O ATOM 188 OE2 GLU A 23 -12.275 16.253 -3.197 1.00 43.02 O ATOM 0 H GLU A 23 -8.560 18.163 -3.263 1.00 74.24 H new ATOM 0 HA GLU A 23 -8.766 19.462 -0.743 1.00 22.45 H new ATOM 0 HB2 GLU A 23 -10.639 17.988 -0.362 1.00 12.25 H new ATOM 0 HB3 GLU A 23 -10.706 18.671 -1.975 1.00 12.25 H new ATOM 0 HG2 GLU A 23 -9.814 16.536 -2.900 1.00 63.01 H new ATOM 0 HG3 GLU A 23 -9.798 15.856 -1.285 1.00 63.01 H new ATOM 195 N VAL A 24 -8.033 17.804 1.024 1.00 13.53 N ATOM 196 CA VAL A 24 -7.262 17.065 2.001 1.00 54.54 C ATOM 197 C VAL A 24 -7.993 15.789 2.366 1.00 35.32 C ATOM 198 O VAL A 24 -9.095 15.834 2.903 1.00 3.31 O ATOM 199 CB VAL A 24 -7.047 17.900 3.288 1.00 43.51 C ATOM 200 CG1 VAL A 24 -6.224 17.126 4.307 1.00 3.00 C ATOM 201 CG2 VAL A 24 -6.396 19.235 2.967 1.00 24.52 C ATOM 0 H VAL A 24 -8.654 18.508 1.422 1.00 13.53 H new ATOM 0 HA VAL A 24 -6.291 16.835 1.562 1.00 54.54 H new ATOM 0 HB VAL A 24 -8.025 18.099 3.726 1.00 43.51 H new ATOM 0 HG11 VAL A 24 -6.087 17.734 5.201 1.00 3.00 H new ATOM 0 HG12 VAL A 24 -6.744 16.205 4.570 1.00 3.00 H new ATOM 0 HG13 VAL A 24 -5.251 16.884 3.880 1.00 3.00 H new ATOM 0 HG21 VAL A 24 -6.256 19.802 3.887 1.00 24.52 H new ATOM 0 HG22 VAL A 24 -5.428 19.064 2.495 1.00 24.52 H new ATOM 0 HG23 VAL A 24 -7.036 19.798 2.288 1.00 24.52 H new ATOM 211 N LYS A 25 -7.397 14.656 2.067 1.00 11.35 N ATOM 212 CA LYS A 25 -8.006 13.395 2.414 1.00 62.31 C ATOM 213 C LYS A 25 -7.114 12.668 3.404 1.00 30.14 C ATOM 214 O LYS A 25 -5.953 12.352 3.092 1.00 70.54 O ATOM 215 CB LYS A 25 -8.216 12.544 1.157 1.00 72.35 C ATOM 216 CG LYS A 25 -9.296 11.478 1.290 1.00 4.03 C ATOM 217 CD LYS A 25 -10.678 12.109 1.487 1.00 31.03 C ATOM 218 CE LYS A 25 -11.078 12.960 0.288 1.00 15.30 C ATOM 219 NZ LYS A 25 -12.410 13.581 0.458 1.00 21.01 N ATOM 0 H LYS A 25 -6.499 14.583 1.589 1.00 11.35 H new ATOM 0 HA LYS A 25 -8.980 13.574 2.870 1.00 62.31 H new ATOM 0 HB2 LYS A 25 -8.473 13.202 0.327 1.00 72.35 H new ATOM 0 HB3 LYS A 25 -7.274 12.059 0.900 1.00 72.35 H new ATOM 0 HG2 LYS A 25 -9.304 10.851 0.398 1.00 4.03 H new ATOM 0 HG3 LYS A 25 -9.067 10.828 2.134 1.00 4.03 H new ATOM 0 HD2 LYS A 25 -11.419 11.325 1.641 1.00 31.03 H new ATOM 0 HD3 LYS A 25 -10.673 12.725 2.386 1.00 31.03 H new ATOM 0 HE2 LYS A 25 -10.333 13.741 0.135 1.00 15.30 H new ATOM 0 HE3 LYS A 25 -11.080 12.341 -0.609 1.00 15.30 H new ATOM 0 HZ1 LYS A 25 -12.566 14.279 -0.297 1.00 21.01 H new ATOM 0 HZ2 LYS A 25 -13.144 12.846 0.408 1.00 21.01 H new ATOM 0 HZ3 LYS A 25 -12.457 14.055 1.383 1.00 21.01 H new ATOM 233 N LYS A 26 -7.647 12.395 4.580 1.00 62.14 N ATOM 234 CA LYS A 26 -6.865 11.804 5.643 1.00 4.11 C ATOM 235 C LYS A 26 -7.043 10.306 5.704 1.00 14.20 C ATOM 236 O LYS A 26 -8.103 9.807 6.076 1.00 71.11 O ATOM 237 CB LYS A 26 -7.220 12.418 7.000 1.00 31.32 C ATOM 238 CG LYS A 26 -6.877 13.892 7.140 1.00 74.20 C ATOM 239 CD LYS A 26 -7.292 14.431 8.505 1.00 32.34 C ATOM 240 CE LYS A 26 -6.476 13.798 9.626 1.00 32.53 C ATOM 241 NZ LYS A 26 -6.848 14.321 10.962 1.00 22.11 N ATOM 0 H LYS A 26 -8.622 12.575 4.821 1.00 62.14 H new ATOM 0 HA LYS A 26 -5.820 12.018 5.418 1.00 4.11 H new ATOM 0 HB2 LYS A 26 -8.288 12.290 7.173 1.00 31.32 H new ATOM 0 HB3 LYS A 26 -6.702 11.863 7.782 1.00 31.32 H new ATOM 0 HG2 LYS A 26 -5.805 14.033 7.002 1.00 74.20 H new ATOM 0 HG3 LYS A 26 -7.377 14.460 6.355 1.00 74.20 H new ATOM 0 HD2 LYS A 26 -7.162 15.513 8.525 1.00 32.34 H new ATOM 0 HD3 LYS A 26 -8.351 14.234 8.669 1.00 32.34 H new ATOM 0 HE2 LYS A 26 -6.618 12.717 9.610 1.00 32.53 H new ATOM 0 HE3 LYS A 26 -5.416 13.983 9.449 1.00 32.53 H new ATOM 0 HZ1 LYS A 26 -6.265 13.860 11.690 1.00 22.11 H new ATOM 0 HZ2 LYS A 26 -6.688 15.348 10.990 1.00 22.11 H new ATOM 0 HZ3 LYS A 26 -7.852 14.122 11.145 1.00 22.11 H new ATOM 255 N SER A 27 -6.015 9.597 5.332 1.00 13.20 N ATOM 256 CA SER A 27 -5.990 8.167 5.478 1.00 64.22 C ATOM 257 C SER A 27 -4.946 7.797 6.518 1.00 14.13 C ATOM 258 O SER A 27 -3.759 7.622 6.205 1.00 20.41 O ATOM 259 CB SER A 27 -5.688 7.506 4.141 1.00 62.01 C ATOM 260 OG SER A 27 -6.662 7.875 3.183 1.00 3.30 O ATOM 0 H SER A 27 -5.170 9.993 4.919 1.00 13.20 H new ATOM 0 HA SER A 27 -6.965 7.811 5.810 1.00 64.22 H new ATOM 0 HB2 SER A 27 -4.697 7.802 3.796 1.00 62.01 H new ATOM 0 HB3 SER A 27 -5.674 6.422 4.258 1.00 62.01 H new ATOM 0 HG SER A 27 -6.681 7.210 2.463 1.00 3.30 H new ATOM 266 N ASN A 28 -5.388 7.716 7.749 1.00 1.21 N ATOM 267 CA ASN A 28 -4.507 7.475 8.874 1.00 64.12 C ATOM 268 C ASN A 28 -4.735 6.090 9.430 1.00 11.00 C ATOM 269 O ASN A 28 -3.799 5.430 9.888 1.00 61.52 O ATOM 270 CB ASN A 28 -4.726 8.523 9.974 1.00 51.30 C ATOM 271 CG ASN A 28 -4.291 9.933 9.582 1.00 62.01 C ATOM 272 OD1 ASN A 28 -4.234 10.296 8.400 1.00 1.51 O ATOM 273 ND2 ASN A 28 -3.995 10.747 10.573 1.00 40.45 N ATOM 0 H ASN A 28 -6.371 7.815 8.004 1.00 1.21 H new ATOM 0 HA ASN A 28 -3.478 7.553 8.522 1.00 64.12 H new ATOM 0 HB2 ASN A 28 -5.783 8.540 10.240 1.00 51.30 H new ATOM 0 HB3 ASN A 28 -4.178 8.219 10.866 1.00 51.30 H new ATOM 0 HD21 ASN A 28 -3.709 11.706 10.377 1.00 40.45 H new ATOM 0 HD22 ASN A 28 -4.051 10.419 11.537 1.00 40.45 H new ATOM 280 N ALA A 29 -5.983 5.641 9.372 1.00 33.24 N ATOM 281 CA ALA A 29 -6.351 4.323 9.865 1.00 62.25 C ATOM 282 C ALA A 29 -5.895 3.258 8.883 1.00 4.03 C ATOM 283 O ALA A 29 -6.616 2.914 7.943 1.00 42.21 O ATOM 284 CB ALA A 29 -7.851 4.237 10.087 1.00 64.43 C ATOM 0 H ALA A 29 -6.761 6.176 8.985 1.00 33.24 H new ATOM 0 HA ALA A 29 -5.856 4.154 10.821 1.00 62.25 H new ATOM 0 HB1 ALA A 29 -8.108 3.244 10.456 1.00 64.43 H new ATOM 0 HB2 ALA A 29 -8.154 4.986 10.819 1.00 64.43 H new ATOM 0 HB3 ALA A 29 -8.369 4.420 9.146 1.00 64.43 H new ATOM 290 N SER A 30 -4.689 2.772 9.090 1.00 14.22 N ATOM 291 CA SER A 30 -4.050 1.853 8.182 1.00 22.41 C ATOM 292 C SER A 30 -4.551 0.420 8.388 1.00 40.32 C ATOM 293 O SER A 30 -4.903 0.026 9.511 1.00 62.21 O ATOM 294 CB SER A 30 -2.539 1.945 8.375 1.00 44.41 C ATOM 295 OG SER A 30 -2.135 3.314 8.373 1.00 51.23 O ATOM 0 H SER A 30 -4.121 3.009 9.904 1.00 14.22 H new ATOM 0 HA SER A 30 -4.303 2.126 7.157 1.00 22.41 H new ATOM 0 HB2 SER A 30 -2.254 1.473 9.315 1.00 44.41 H new ATOM 0 HB3 SER A 30 -2.028 1.404 7.579 1.00 44.41 H new ATOM 0 HG SER A 30 -1.165 3.369 8.499 1.00 51.23 H new ATOM 301 N ALA A 31 -4.588 -0.344 7.313 1.00 52.51 N ATOM 302 CA ALA A 31 -5.053 -1.712 7.367 1.00 20.24 C ATOM 303 C ALA A 31 -3.875 -2.660 7.480 1.00 55.23 C ATOM 304 O ALA A 31 -2.836 -2.468 6.826 1.00 52.42 O ATOM 305 CB ALA A 31 -5.871 -2.039 6.129 1.00 2.12 C ATOM 0 H ALA A 31 -4.298 -0.035 6.385 1.00 52.51 H new ATOM 0 HA ALA A 31 -5.686 -1.832 8.246 1.00 20.24 H new ATOM 0 HB1 ALA A 31 -6.215 -3.072 6.183 1.00 2.12 H new ATOM 0 HB2 ALA A 31 -6.732 -1.372 6.075 1.00 2.12 H new ATOM 0 HB3 ALA A 31 -5.254 -1.908 5.240 1.00 2.12 H new ATOM 311 N GLN A 32 -4.020 -3.671 8.294 1.00 53.31 N ATOM 312 CA GLN A 32 -2.964 -4.625 8.490 1.00 2.30 C ATOM 313 C GLN A 32 -3.345 -5.946 7.853 1.00 74.30 C ATOM 314 O GLN A 32 -4.145 -6.704 8.398 1.00 65.43 O ATOM 315 CB GLN A 32 -2.674 -4.818 9.979 1.00 63.52 C ATOM 316 CG GLN A 32 -2.149 -3.577 10.681 1.00 51.11 C ATOM 317 CD GLN A 32 -1.909 -3.801 12.153 1.00 54.34 C ATOM 318 OE1 GLN A 32 -2.822 -3.681 12.969 1.00 75.11 O ATOM 319 NE2 GLN A 32 -0.683 -4.126 12.507 1.00 50.42 N ATOM 0 H GLN A 32 -4.865 -3.855 8.835 1.00 53.31 H new ATOM 0 HA GLN A 32 -2.059 -4.246 8.016 1.00 2.30 H new ATOM 0 HB2 GLN A 32 -3.588 -5.143 10.476 1.00 63.52 H new ATOM 0 HB3 GLN A 32 -1.946 -5.621 10.094 1.00 63.52 H new ATOM 0 HG2 GLN A 32 -1.218 -3.263 10.209 1.00 51.11 H new ATOM 0 HG3 GLN A 32 -2.862 -2.763 10.553 1.00 51.11 H new ATOM 0 HE21 GLN A 32 0.046 -4.215 11.799 1.00 50.42 H new ATOM 0 HE22 GLN A 32 -0.462 -4.288 13.489 1.00 50.42 H new ATOM 328 N SER A 33 -2.791 -6.205 6.695 1.00 0.32 N ATOM 329 CA SER A 33 -3.029 -7.442 6.001 1.00 23.21 C ATOM 330 C SER A 33 -1.872 -8.371 6.299 1.00 43.44 C ATOM 331 O SER A 33 -0.719 -8.033 6.012 1.00 44.03 O ATOM 332 CB SER A 33 -3.098 -7.167 4.501 1.00 4.33 C ATOM 333 OG SER A 33 -3.915 -6.033 4.236 1.00 3.44 O ATOM 0 H SER A 33 -2.164 -5.564 6.209 1.00 0.32 H new ATOM 0 HA SER A 33 -3.967 -7.894 6.322 1.00 23.21 H new ATOM 0 HB2 SER A 33 -2.095 -6.998 4.110 1.00 4.33 H new ATOM 0 HB3 SER A 33 -3.499 -8.039 3.984 1.00 4.33 H new ATOM 0 HG SER A 33 -3.946 -5.871 3.270 1.00 3.44 H new ATOM 339 N ALA A 34 -2.157 -9.511 6.878 1.00 20.24 N ATOM 340 CA ALA A 34 -1.108 -10.422 7.292 1.00 53.12 C ATOM 341 C ALA A 34 -0.765 -11.405 6.189 1.00 21.01 C ATOM 342 O ALA A 34 -1.172 -12.566 6.218 1.00 14.13 O ATOM 343 CB ALA A 34 -1.470 -11.133 8.585 1.00 74.40 C ATOM 0 H ALA A 34 -3.104 -9.834 7.075 1.00 20.24 H new ATOM 0 HA ALA A 34 -0.214 -9.830 7.488 1.00 53.12 H new ATOM 0 HB1 ALA A 34 -0.662 -11.808 8.867 1.00 74.40 H new ATOM 0 HB2 ALA A 34 -1.621 -10.397 9.375 1.00 74.40 H new ATOM 0 HB3 ALA A 34 -2.387 -11.704 8.442 1.00 74.40 H new ATOM 349 N TRP A 35 -0.038 -10.916 5.207 1.00 12.32 N ATOM 350 CA TRP A 35 0.387 -11.712 4.077 1.00 53.44 C ATOM 351 C TRP A 35 1.841 -11.372 3.754 1.00 73.11 C ATOM 352 O TRP A 35 2.733 -11.649 4.543 1.00 72.25 O ATOM 353 CB TRP A 35 -0.505 -11.460 2.844 1.00 11.14 C ATOM 354 CG TRP A 35 -1.961 -11.787 3.021 1.00 44.34 C ATOM 355 CD1 TRP A 35 -2.992 -10.895 3.079 1.00 50.34 C ATOM 356 CD2 TRP A 35 -2.551 -13.089 3.169 1.00 71.54 C ATOM 357 NE1 TRP A 35 -4.182 -11.555 3.237 1.00 24.12 N ATOM 358 CE2 TRP A 35 -3.941 -12.901 3.301 1.00 71.23 C ATOM 359 CE3 TRP A 35 -2.037 -14.394 3.202 1.00 45.10 C ATOM 360 CZ2 TRP A 35 -4.824 -13.964 3.461 1.00 23.45 C ATOM 361 CZ3 TRP A 35 -2.916 -15.447 3.359 1.00 12.02 C ATOM 362 CH2 TRP A 35 -4.291 -15.226 3.489 1.00 63.21 C ATOM 0 H TRP A 35 0.277 -9.947 5.171 1.00 12.32 H new ATOM 0 HA TRP A 35 0.297 -12.767 4.335 1.00 53.44 H new ATOM 0 HB2 TRP A 35 -0.418 -10.411 2.563 1.00 11.14 H new ATOM 0 HB3 TRP A 35 -0.117 -12.047 2.011 1.00 11.14 H new ATOM 0 HD1 TRP A 35 -2.885 -9.823 3.010 1.00 50.34 H new ATOM 0 HE1 TRP A 35 -5.100 -11.114 3.297 1.00 24.12 H new ATOM 0 HE3 TRP A 35 -0.976 -14.571 3.107 1.00 45.10 H new ATOM 0 HZ2 TRP A 35 -5.887 -13.801 3.559 1.00 23.45 H new ATOM 0 HZ3 TRP A 35 -2.536 -16.458 3.382 1.00 12.02 H new ATOM 0 HH2 TRP A 35 -4.950 -16.072 3.615 1.00 63.21 H new ATOM 373 N ASP A 36 2.062 -10.742 2.611 1.00 61.24 N ATOM 374 CA ASP A 36 3.381 -10.272 2.217 1.00 5.51 C ATOM 375 C ASP A 36 3.232 -9.106 1.262 1.00 61.13 C ATOM 376 O ASP A 36 2.113 -8.770 0.863 1.00 52.31 O ATOM 377 CB ASP A 36 4.235 -11.389 1.581 1.00 41.30 C ATOM 378 CG ASP A 36 3.760 -11.833 0.211 1.00 70.41 C ATOM 379 OD1 ASP A 36 2.704 -12.494 0.122 1.00 63.31 O ATOM 380 OD2 ASP A 36 4.446 -11.548 -0.781 1.00 3.45 O ATOM 0 H ASP A 36 1.330 -10.542 1.929 1.00 61.24 H new ATOM 0 HA ASP A 36 3.907 -9.949 3.116 1.00 5.51 H new ATOM 0 HB2 ASP A 36 5.265 -11.042 1.501 1.00 41.30 H new ATOM 0 HB3 ASP A 36 4.240 -12.251 2.248 1.00 41.30 H new ATOM 385 N ILE A 37 4.331 -8.477 0.909 1.00 33.31 N ATOM 386 CA ILE A 37 4.299 -7.346 0.015 1.00 72.22 C ATOM 387 C ILE A 37 4.470 -7.798 -1.429 1.00 10.12 C ATOM 388 O ILE A 37 5.417 -8.503 -1.773 1.00 54.12 O ATOM 389 CB ILE A 37 5.346 -6.252 0.389 1.00 15.43 C ATOM 390 CG1 ILE A 37 6.825 -6.717 0.210 1.00 63.23 C ATOM 391 CG2 ILE A 37 5.104 -5.734 1.799 1.00 74.54 C ATOM 392 CD1 ILE A 37 7.286 -7.861 1.092 1.00 44.42 C ATOM 0 H ILE A 37 5.264 -8.734 1.232 1.00 33.31 H new ATOM 0 HA ILE A 37 3.318 -6.884 0.123 1.00 72.22 H new ATOM 0 HB ILE A 37 5.201 -5.436 -0.319 1.00 15.43 H new ATOM 0 HG12 ILE A 37 6.967 -7.010 -0.830 1.00 63.23 H new ATOM 0 HG13 ILE A 37 7.476 -5.862 0.392 1.00 63.23 H new ATOM 0 HG21 ILE A 37 5.846 -4.972 2.039 1.00 74.54 H new ATOM 0 HG22 ILE A 37 4.106 -5.301 1.861 1.00 74.54 H new ATOM 0 HG23 ILE A 37 5.187 -6.557 2.508 1.00 74.54 H new ATOM 0 HD11 ILE A 37 8.329 -8.091 0.874 1.00 44.42 H new ATOM 0 HD12 ILE A 37 7.189 -7.575 2.139 1.00 44.42 H new ATOM 0 HD13 ILE A 37 6.672 -8.740 0.898 1.00 44.42 H new ATOM 404 N VAL A 38 3.529 -7.418 -2.253 1.00 0.15 N ATOM 405 CA VAL A 38 3.523 -7.787 -3.654 1.00 1.25 C ATOM 406 C VAL A 38 3.338 -6.511 -4.474 1.00 63.24 C ATOM 407 O VAL A 38 2.538 -5.650 -4.100 1.00 13.31 O ATOM 408 CB VAL A 38 2.369 -8.785 -3.958 1.00 21.34 C ATOM 409 CG1 VAL A 38 2.378 -9.203 -5.412 1.00 54.10 C ATOM 410 CG2 VAL A 38 2.464 -10.013 -3.063 1.00 24.45 C ATOM 0 H VAL A 38 2.737 -6.839 -1.974 1.00 0.15 H new ATOM 0 HA VAL A 38 4.462 -8.277 -3.911 1.00 1.25 H new ATOM 0 HB VAL A 38 1.429 -8.273 -3.752 1.00 21.34 H new ATOM 0 HG11 VAL A 38 1.561 -9.900 -5.595 1.00 54.10 H new ATOM 0 HG12 VAL A 38 2.253 -8.324 -6.044 1.00 54.10 H new ATOM 0 HG13 VAL A 38 3.327 -9.686 -5.646 1.00 54.10 H new ATOM 0 HG21 VAL A 38 1.647 -10.696 -3.294 1.00 24.45 H new ATOM 0 HG22 VAL A 38 3.416 -10.515 -3.234 1.00 24.45 H new ATOM 0 HG23 VAL A 38 2.398 -9.708 -2.019 1.00 24.45 H new ATOM 420 N VAL A 39 4.074 -6.362 -5.571 1.00 34.25 N ATOM 421 CA VAL A 39 4.024 -5.118 -6.335 1.00 61.52 C ATOM 422 C VAL A 39 2.759 -5.029 -7.203 1.00 63.20 C ATOM 423 O VAL A 39 2.809 -5.054 -8.433 1.00 71.41 O ATOM 424 CB VAL A 39 5.303 -4.877 -7.180 1.00 14.11 C ATOM 425 CG1 VAL A 39 5.309 -3.474 -7.787 1.00 51.01 C ATOM 426 CG2 VAL A 39 6.537 -5.091 -6.328 1.00 45.41 C ATOM 0 H VAL A 39 4.702 -7.073 -5.947 1.00 34.25 H new ATOM 0 HA VAL A 39 3.980 -4.316 -5.598 1.00 61.52 H new ATOM 0 HB VAL A 39 5.310 -5.595 -8.000 1.00 14.11 H new ATOM 0 HG11 VAL A 39 6.217 -3.335 -8.373 1.00 51.01 H new ATOM 0 HG12 VAL A 39 4.439 -3.353 -8.432 1.00 51.01 H new ATOM 0 HG13 VAL A 39 5.275 -2.732 -6.989 1.00 51.01 H new ATOM 0 HG21 VAL A 39 7.429 -4.919 -6.930 1.00 45.41 H new ATOM 0 HG22 VAL A 39 6.526 -4.394 -5.490 1.00 45.41 H new ATOM 0 HG23 VAL A 39 6.545 -6.113 -5.950 1.00 45.41 H new ATOM 436 N ASP A 40 1.633 -5.010 -6.530 1.00 31.41 N ATOM 437 CA ASP A 40 0.341 -4.679 -7.106 1.00 41.41 C ATOM 438 C ASP A 40 -0.628 -4.369 -5.985 1.00 22.55 C ATOM 439 O ASP A 40 -1.844 -4.497 -6.115 1.00 24.34 O ATOM 440 CB ASP A 40 -0.218 -5.747 -8.078 1.00 2.10 C ATOM 441 CG ASP A 40 -0.665 -7.030 -7.425 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.180 -7.905 -7.188 1.00 1.31 O ATOM 443 OD2 ASP A 40 -1.891 -7.190 -7.179 1.00 64.24 O ATOM 0 H ASP A 40 1.584 -5.231 -5.535 1.00 31.41 H new ATOM 0 HA ASP A 40 0.479 -3.799 -7.735 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.062 -5.319 -8.618 1.00 2.10 H new ATOM 0 HB3 ASP A 40 0.548 -5.981 -8.817 1.00 2.10 H new ATOM 448 N ASN A 41 -0.075 -3.946 -4.871 1.00 14.35 N ATOM 449 CA ASN A 41 -0.855 -3.392 -3.803 1.00 54.41 C ATOM 450 C ASN A 41 -0.092 -2.237 -3.210 1.00 51.12 C ATOM 451 O ASN A 41 1.120 -2.140 -3.374 1.00 1.33 O ATOM 452 CB ASN A 41 -1.210 -4.434 -2.710 1.00 50.22 C ATOM 453 CG ASN A 41 -0.055 -4.817 -1.780 1.00 52.54 C ATOM 454 OD1 ASN A 41 0.697 -5.745 -2.049 1.00 54.11 O ATOM 455 ND2 ASN A 41 0.074 -4.116 -0.664 1.00 41.41 N ATOM 0 H ASN A 41 0.928 -3.979 -4.686 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.807 -3.055 -4.213 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -2.027 -4.040 -2.106 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.579 -5.337 -3.196 1.00 50.22 H new ATOM 0 HD21 ASN A 41 0.815 -4.344 -0.001 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -0.568 -3.348 -0.467 1.00 41.41 H new ATOM 462 N CYS A 42 -0.791 -1.365 -2.543 1.00 52.44 N ATOM 463 CA CYS A 42 -0.174 -0.273 -1.870 1.00 2.41 C ATOM 464 C CYS A 42 0.221 -0.777 -0.518 1.00 44.25 C ATOM 465 O CYS A 42 -0.609 -1.300 0.194 1.00 42.20 O ATOM 466 CB CYS A 42 -1.181 0.867 -1.714 1.00 11.05 C ATOM 467 SG CYS A 42 -0.476 2.473 -1.198 1.00 22.02 S ATOM 0 H CYS A 42 -1.807 -1.396 -2.454 1.00 52.44 H new ATOM 0 HA CYS A 42 0.687 0.100 -2.424 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.698 1.005 -2.664 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.932 0.568 -0.983 1.00 11.05 H new ATOM 472 N ALA A 43 1.468 -0.653 -0.166 1.00 60.41 N ATOM 473 CA ALA A 43 1.905 -1.137 1.127 1.00 1.32 C ATOM 474 C ALA A 43 1.791 -0.035 2.158 1.00 33.15 C ATOM 475 O ALA A 43 1.793 -0.283 3.359 1.00 43.30 O ATOM 476 CB ALA A 43 3.335 -1.643 1.046 1.00 4.13 C ATOM 0 H ALA A 43 2.196 -0.229 -0.740 1.00 60.41 H new ATOM 0 HA ALA A 43 1.264 -1.966 1.428 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.649 -2.003 2.025 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.392 -2.458 0.324 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.991 -0.832 0.730 1.00 4.13 H new ATOM 482 N ILE A 44 1.682 1.185 1.663 1.00 14.34 N ATOM 483 CA ILE A 44 1.689 2.371 2.500 1.00 24.42 C ATOM 484 C ILE A 44 0.412 2.443 3.339 1.00 12.21 C ATOM 485 O ILE A 44 0.457 2.692 4.545 1.00 21.31 O ATOM 486 CB ILE A 44 1.840 3.612 1.620 1.00 35.23 C ATOM 487 CG1 ILE A 44 3.099 3.441 0.772 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.932 4.873 2.474 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.312 4.520 -0.253 1.00 21.02 C ATOM 0 H ILE A 44 1.586 1.381 0.667 1.00 14.34 H new ATOM 0 HA ILE A 44 2.533 2.323 3.188 1.00 24.42 H new ATOM 0 HB ILE A 44 0.967 3.720 0.976 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.965 3.409 1.433 1.00 32.31 H new ATOM 0 HG13 ILE A 44 3.051 2.478 0.263 1.00 32.31 H new ATOM 0 HG21 ILE A 44 2.039 5.744 1.827 1.00 12.25 H new ATOM 0 HG22 ILE A 44 1.026 4.974 3.072 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.797 4.803 3.134 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.228 4.318 -0.808 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.467 4.540 -0.941 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.396 5.485 0.247 1.00 21.02 H new ATOM 501 N CYS A 45 -0.710 2.199 2.693 1.00 70.12 N ATOM 502 CA CYS A 45 -1.986 2.079 3.380 1.00 30.14 C ATOM 503 C CYS A 45 -2.250 0.614 3.627 1.00 22.52 C ATOM 504 O CYS A 45 -2.951 0.219 4.567 1.00 3.22 O ATOM 505 CB CYS A 45 -3.099 2.649 2.498 1.00 73.01 C ATOM 506 SG CYS A 45 -3.219 1.888 0.843 1.00 23.10 S ATOM 0 H CYS A 45 -0.767 2.078 1.682 1.00 70.12 H new ATOM 0 HA CYS A 45 -1.960 2.628 4.321 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.052 2.524 3.012 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.939 3.721 2.380 1.00 73.01 H new ATOM 511 N ARG A 46 -1.654 -0.171 2.758 1.00 13.40 N ATOM 512 CA ARG A 46 -1.788 -1.588 2.702 1.00 52.45 C ATOM 513 C ARG A 46 -3.175 -2.035 2.258 1.00 72.44 C ATOM 514 O ARG A 46 -3.917 -2.715 2.971 1.00 12.01 O ATOM 515 CB ARG A 46 -1.163 -2.309 3.902 1.00 45.02 C ATOM 516 CG ARG A 46 -1.214 -3.826 3.858 1.00 13.12 C ATOM 517 CD ARG A 46 -0.250 -4.427 4.866 1.00 1.12 C ATOM 518 NE ARG A 46 -0.408 -3.874 6.213 1.00 52.34 N ATOM 519 CZ ARG A 46 0.463 -4.075 7.205 1.00 33.12 C ATOM 520 NH1 ARG A 46 1.493 -4.898 7.034 1.00 34.25 N ATOM 521 NH2 ARG A 46 0.305 -3.454 8.362 1.00 55.54 N ATOM 0 H ARG A 46 -1.031 0.194 2.037 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.159 -1.944 1.886 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -0.121 -2.001 3.985 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -1.668 -1.973 4.808 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.228 -4.167 4.069 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.963 -4.174 2.856 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.399 -5.506 4.903 1.00 1.12 H new ATOM 0 HD3 ARG A 46 0.772 -4.258 4.528 1.00 1.12 H new ATOM 0 HE ARG A 46 -1.231 -3.302 6.404 1.00 52.34 H new ATOM 0 HH11 ARG A 46 1.620 -5.378 6.143 1.00 34.25 H new ATOM 0 HH12 ARG A 46 2.157 -5.049 7.794 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -0.483 -2.821 8.497 1.00 55.54 H new ATOM 0 HH22 ARG A 46 0.971 -3.609 9.119 1.00 55.54 H new ATOM 535 N ASN A 47 -3.520 -1.578 1.058 1.00 74.20 N ATOM 536 CA ASN A 47 -4.704 -2.028 0.333 1.00 34.42 C ATOM 537 C ASN A 47 -4.272 -2.303 -1.110 1.00 62.31 C ATOM 538 O ASN A 47 -3.099 -2.137 -1.421 1.00 13.21 O ATOM 539 CB ASN A 47 -5.820 -0.976 0.369 1.00 12.30 C ATOM 540 CG ASN A 47 -7.194 -1.596 0.184 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.432 -2.727 0.609 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.098 -0.883 -0.446 1.00 42.32 N ATOM 0 H ASN A 47 -2.978 -0.875 0.555 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.108 -2.927 0.799 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.787 -0.445 1.321 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.647 -0.238 -0.414 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -9.033 -1.263 -0.597 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -7.866 0.051 -0.785 1.00 42.32 H new ATOM 549 N HIS A 48 -5.180 -2.705 -1.992 1.00 64.12 N ATOM 550 CA HIS A 48 -4.778 -3.113 -3.356 1.00 2.44 C ATOM 551 C HIS A 48 -4.312 -1.907 -4.224 1.00 51.34 C ATOM 552 O HIS A 48 -4.571 -0.746 -3.881 1.00 61.04 O ATOM 553 CB HIS A 48 -5.871 -3.932 -4.048 1.00 52.32 C ATOM 554 CG HIS A 48 -5.359 -4.722 -5.214 1.00 21.20 C ATOM 555 ND1 HIS A 48 -5.760 -4.516 -6.513 1.00 25.31 N ATOM 556 CD2 HIS A 48 -4.449 -5.724 -5.261 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.121 -5.361 -7.309 1.00 63.34 C ATOM 558 NE2 HIS A 48 -4.321 -6.103 -6.571 1.00 62.02 N ATOM 0 H HIS A 48 -6.181 -2.761 -1.805 1.00 64.12 H new ATOM 0 HA HIS A 48 -3.911 -3.764 -3.246 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.321 -4.612 -3.325 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.660 -3.261 -4.389 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -3.921 -6.147 -4.419 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -5.236 -5.430 -8.381 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -3.707 -6.839 -6.918 1.00 62.02 H new ATOM 566 N ILE A 49 -3.627 -2.199 -5.346 1.00 10.24 N ATOM 567 CA ILE A 49 -2.904 -1.176 -6.109 1.00 25.23 C ATOM 568 C ILE A 49 -3.777 -0.084 -6.693 1.00 34.44 C ATOM 569 O ILE A 49 -3.500 1.097 -6.509 1.00 43.34 O ATOM 570 CB ILE A 49 -2.044 -1.781 -7.272 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.333 -0.680 -8.053 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.885 -2.630 -8.228 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.451 0.189 -7.202 1.00 3.12 C ATOM 0 H ILE A 49 -3.562 -3.137 -5.741 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.258 -0.726 -5.355 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.302 -2.430 -6.808 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.730 -1.135 -8.839 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.079 -0.055 -8.544 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.248 -3.028 -9.017 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.340 -3.454 -7.678 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.667 -2.013 -8.670 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.021 0.949 -7.825 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.051 0.673 -6.432 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.318 -0.423 -6.731 1.00 3.12 H new ATOM 585 N MET A 50 -4.826 -0.440 -7.349 1.00 12.21 N ATOM 586 CA MET A 50 -5.557 0.546 -8.072 1.00 30.14 C ATOM 587 C MET A 50 -7.026 0.419 -7.792 1.00 55.22 C ATOM 588 O MET A 50 -7.765 -0.278 -8.482 1.00 11.43 O ATOM 589 CB MET A 50 -5.178 0.504 -9.567 1.00 31.23 C ATOM 590 CG MET A 50 -5.860 1.531 -10.452 1.00 72.42 C ATOM 591 SD MET A 50 -5.262 1.494 -12.159 1.00 70.45 S ATOM 592 CE MET A 50 -5.847 -0.112 -12.695 1.00 23.31 C ATOM 0 H MET A 50 -5.194 -1.390 -7.402 1.00 12.21 H new ATOM 0 HA MET A 50 -5.284 1.544 -7.731 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.100 0.638 -9.653 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.408 -0.489 -9.953 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.935 1.353 -10.445 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.699 2.526 -10.037 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.795 -0.174 -13.782 1.00 23.31 H new ATOM 0 HE2 MET A 50 -5.223 -0.891 -12.257 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.879 -0.250 -12.372 1.00 23.31 H new ATOM 602 N ASP A 51 -7.400 1.062 -6.716 1.00 40.33 N ATOM 603 CA ASP A 51 -8.733 1.074 -6.159 1.00 33.54 C ATOM 604 C ASP A 51 -8.689 2.119 -5.042 1.00 40.42 C ATOM 605 O ASP A 51 -7.728 2.896 -4.976 1.00 74.54 O ATOM 606 CB ASP A 51 -9.087 -0.320 -5.585 1.00 13.51 C ATOM 607 CG ASP A 51 -10.576 -0.501 -5.313 1.00 71.45 C ATOM 608 OD1 ASP A 51 -11.044 -0.125 -4.213 1.00 13.03 O ATOM 609 OD2 ASP A 51 -11.288 -1.026 -6.187 1.00 72.30 O ATOM 0 H ASP A 51 -6.746 1.625 -6.172 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.489 1.310 -6.907 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.757 -1.088 -6.285 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -8.534 -0.474 -4.658 1.00 13.51 H new ATOM 614 N LEU A 52 -9.678 2.148 -4.189 1.00 54.23 N ATOM 615 CA LEU A 52 -9.710 3.063 -3.063 1.00 61.34 C ATOM 616 C LEU A 52 -8.723 2.634 -1.979 1.00 5.14 C ATOM 617 O LEU A 52 -8.456 1.446 -1.811 1.00 1.31 O ATOM 618 CB LEU A 52 -11.122 3.133 -2.494 1.00 64.13 C ATOM 619 CG LEU A 52 -12.162 3.830 -3.374 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.557 3.615 -2.822 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.861 5.315 -3.404 1.00 2.24 C ATOM 0 H LEU A 52 -10.492 1.537 -4.250 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.415 4.052 -3.414 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.464 2.117 -2.296 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.081 3.649 -1.535 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.116 3.412 -4.379 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.283 4.118 -3.461 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.777 2.548 -2.794 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.616 4.024 -1.814 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.596 5.823 -4.029 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -11.906 5.716 -2.391 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.864 5.476 -3.814 1.00 2.24 H new ATOM 633 N CYS A 53 -8.160 3.603 -1.274 1.00 61.32 N ATOM 634 CA CYS A 53 -7.260 3.327 -0.164 1.00 63.12 C ATOM 635 C CYS A 53 -8.055 2.860 1.056 1.00 44.33 C ATOM 636 O CYS A 53 -9.268 2.660 0.978 1.00 13.54 O ATOM 637 CB CYS A 53 -6.484 4.600 0.211 1.00 54.21 C ATOM 638 SG CYS A 53 -5.703 5.467 -1.187 1.00 31.23 S ATOM 0 H CYS A 53 -8.312 4.596 -1.453 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.565 2.545 -0.470 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.165 5.289 0.711 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.711 4.336 0.933 1.00 54.21 H new ATOM 643 N ILE A 54 -7.356 2.720 2.169 1.00 52.22 N ATOM 644 CA ILE A 54 -7.917 2.308 3.460 1.00 13.23 C ATOM 645 C ILE A 54 -9.209 3.018 3.832 1.00 42.13 C ATOM 646 O ILE A 54 -10.292 2.464 3.703 1.00 53.34 O ATOM 647 CB ILE A 54 -6.883 2.507 4.578 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.069 3.803 4.341 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.995 1.307 4.690 1.00 31.44 C ATOM 650 CD1 ILE A 54 -4.977 4.048 5.343 1.00 23.13 C ATOM 0 H ILE A 54 -6.352 2.893 2.209 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.165 1.252 3.349 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.407 2.618 5.527 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.628 3.762 3.345 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.752 4.652 4.353 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.268 1.465 5.487 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.598 0.428 4.918 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.471 1.153 3.747 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.461 4.976 5.099 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.409 4.125 6.341 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.268 3.221 5.318 1.00 23.13 H new ATOM 662 N GLU A 55 -9.102 4.220 4.323 1.00 60.10 N ATOM 663 CA GLU A 55 -10.263 4.986 4.666 1.00 34.42 C ATOM 664 C GLU A 55 -10.985 5.425 3.431 1.00 55.14 C ATOM 665 O GLU A 55 -12.186 5.592 3.450 1.00 64.13 O ATOM 666 CB GLU A 55 -9.913 6.171 5.532 1.00 0.24 C ATOM 667 CG GLU A 55 -9.213 5.763 6.817 1.00 64.12 C ATOM 668 CD GLU A 55 -9.107 6.894 7.810 1.00 14.54 C ATOM 669 OE1 GLU A 55 -10.167 7.388 8.264 1.00 61.42 O ATOM 670 OE2 GLU A 55 -7.975 7.273 8.179 1.00 54.14 O ATOM 0 H GLU A 55 -8.214 4.692 4.495 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.925 4.343 5.246 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.271 6.850 4.971 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.822 6.721 5.776 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.755 4.935 7.273 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.213 5.398 6.581 1.00 64.12 H new ATOM 677 N CYS A 56 -10.236 5.582 2.344 1.00 70.21 N ATOM 678 CA CYS A 56 -10.790 6.116 1.096 1.00 55.55 C ATOM 679 C CYS A 56 -11.931 5.249 0.553 1.00 43.14 C ATOM 680 O CYS A 56 -12.888 5.771 -0.009 1.00 2.25 O ATOM 681 CB CYS A 56 -9.710 6.264 0.038 1.00 44.53 C ATOM 682 SG CYS A 56 -8.421 7.477 0.446 1.00 65.31 S ATOM 0 H CYS A 56 -9.244 5.348 2.298 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.197 7.099 1.332 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.241 5.293 -0.123 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.178 6.552 -0.904 1.00 44.53 H new ATOM 687 N GLN A 57 -11.826 3.937 0.710 1.00 23.11 N ATOM 688 CA GLN A 57 -12.924 3.052 0.319 1.00 52.25 C ATOM 689 C GLN A 57 -14.201 3.346 1.096 1.00 54.21 C ATOM 690 O GLN A 57 -15.288 3.380 0.531 1.00 34.54 O ATOM 691 CB GLN A 57 -12.534 1.577 0.407 1.00 12.13 C ATOM 692 CG GLN A 57 -12.032 1.154 1.756 1.00 64.52 C ATOM 693 CD GLN A 57 -11.586 -0.292 1.802 1.00 73.12 C ATOM 694 OE1 GLN A 57 -11.123 -0.845 0.800 1.00 62.12 O ATOM 695 NE2 GLN A 57 -11.721 -0.918 2.959 1.00 54.31 N ATOM 0 H GLN A 57 -11.009 3.464 1.098 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.134 3.262 -0.730 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.399 0.968 0.146 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -11.764 1.371 -0.336 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.197 1.794 2.042 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -12.819 1.308 2.494 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -12.108 -0.425 3.764 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -11.438 -1.894 3.047 1.00 54.31 H new ATOM 704 N ALA A 58 -14.064 3.569 2.377 1.00 64.14 N ATOM 705 CA ALA A 58 -15.190 3.962 3.212 1.00 43.45 C ATOM 706 C ALA A 58 -15.603 5.397 2.892 1.00 41.32 C ATOM 707 O ALA A 58 -16.790 5.731 2.852 1.00 75.22 O ATOM 708 CB ALA A 58 -14.820 3.820 4.684 1.00 4.41 C ATOM 0 H ALA A 58 -13.179 3.487 2.877 1.00 64.14 H new ATOM 0 HA ALA A 58 -16.037 3.307 3.005 1.00 43.45 H new ATOM 0 HB1 ALA A 58 -15.667 4.116 5.302 1.00 4.41 H new ATOM 0 HB2 ALA A 58 -14.561 2.783 4.896 1.00 4.41 H new ATOM 0 HB3 ALA A 58 -13.967 4.460 4.908 1.00 4.41 H new ATOM 714 N ASN A 59 -14.597 6.221 2.658 1.00 43.20 N ATOM 715 CA ASN A 59 -14.734 7.643 2.395 1.00 44.25 C ATOM 716 C ASN A 59 -15.499 7.917 1.113 1.00 13.24 C ATOM 717 O ASN A 59 -16.322 8.826 1.066 1.00 74.14 O ATOM 718 CB ASN A 59 -13.342 8.243 2.260 1.00 13.22 C ATOM 719 CG ASN A 59 -13.298 9.713 2.534 1.00 11.12 C ATOM 720 OD1 ASN A 59 -13.497 10.542 1.643 1.00 42.24 O ATOM 721 ND2 ASN A 59 -13.019 10.051 3.769 1.00 71.13 N ATOM 0 H ASN A 59 -13.627 5.907 2.645 1.00 43.20 H new ATOM 0 HA ASN A 59 -15.289 8.087 3.221 1.00 44.25 H new ATOM 0 HB2 ASN A 59 -12.667 7.733 2.947 1.00 13.22 H new ATOM 0 HB3 ASN A 59 -12.971 8.058 1.252 1.00 13.22 H new ATOM 0 HD21 ASN A 59 -12.959 11.036 4.027 1.00 71.13 H new ATOM 0 HD22 ASN A 59 -12.862 9.329 4.472 1.00 71.13 H new ATOM 728 N GLN A 60 -15.218 7.118 0.081 1.00 42.51 N ATOM 729 CA GLN A 60 -15.710 7.348 -1.270 1.00 40.54 C ATOM 730 C GLN A 60 -15.064 8.597 -1.845 1.00 33.41 C ATOM 731 O GLN A 60 -15.562 9.714 -1.673 1.00 25.52 O ATOM 732 CB GLN A 60 -17.245 7.406 -1.342 1.00 1.43 C ATOM 733 CG GLN A 60 -17.918 6.080 -1.036 1.00 21.34 C ATOM 734 CD GLN A 60 -17.552 5.003 -2.043 1.00 74.15 C ATOM 735 OE1 GLN A 60 -17.332 5.283 -3.220 1.00 14.51 O ATOM 736 NE2 GLN A 60 -17.478 3.774 -1.592 1.00 31.34 N ATOM 0 H GLN A 60 -14.635 6.285 0.166 1.00 42.51 H new ATOM 0 HA GLN A 60 -15.424 6.493 -1.882 1.00 40.54 H new ATOM 0 HB2 GLN A 60 -17.605 8.157 -0.639 1.00 1.43 H new ATOM 0 HB3 GLN A 60 -17.542 7.733 -2.339 1.00 1.43 H new ATOM 0 HG2 GLN A 60 -17.633 5.752 -0.036 1.00 21.34 H new ATOM 0 HG3 GLN A 60 -18.999 6.217 -1.030 1.00 21.34 H new ATOM 0 HE21 GLN A 60 -17.667 3.579 -0.609 1.00 31.34 H new ATOM 0 HE22 GLN A 60 -17.231 3.013 -2.224 1.00 31.34 H new ATOM 745 N ALA A 61 -13.927 8.401 -2.502 1.00 4.33 N ATOM 746 CA ALA A 61 -13.121 9.498 -3.019 1.00 22.33 C ATOM 747 C ALA A 61 -13.881 10.302 -4.063 1.00 51.25 C ATOM 748 O ALA A 61 -14.534 9.742 -4.944 1.00 21.15 O ATOM 749 CB ALA A 61 -11.816 8.975 -3.589 1.00 45.14 C ATOM 0 H ALA A 61 -13.539 7.477 -2.691 1.00 4.33 H new ATOM 0 HA ALA A 61 -12.894 10.167 -2.189 1.00 22.33 H new ATOM 0 HB1 ALA A 61 -11.226 9.808 -3.971 1.00 45.14 H new ATOM 0 HB2 ALA A 61 -11.256 8.463 -2.806 1.00 45.14 H new ATOM 0 HB3 ALA A 61 -12.027 8.278 -4.400 1.00 45.14 H new ATOM 755 N SER A 62 -13.778 11.617 -3.946 1.00 65.24 N ATOM 756 CA SER A 62 -14.530 12.556 -4.761 1.00 24.55 C ATOM 757 C SER A 62 -14.220 12.398 -6.251 1.00 24.12 C ATOM 758 O SER A 62 -15.122 12.433 -7.086 1.00 63.34 O ATOM 759 CB SER A 62 -14.177 13.968 -4.318 1.00 5.41 C ATOM 760 OG SER A 62 -14.322 14.116 -2.910 1.00 53.11 O ATOM 0 H SER A 62 -13.160 12.068 -3.271 1.00 65.24 H new ATOM 0 HA SER A 62 -15.593 12.357 -4.625 1.00 24.55 H new ATOM 0 HB2 SER A 62 -13.151 14.197 -4.607 1.00 5.41 H new ATOM 0 HB3 SER A 62 -14.820 14.684 -4.830 1.00 5.41 H new ATOM 0 HG SER A 62 -14.260 15.065 -2.673 1.00 53.11 H new ATOM 766 N ALA A 63 -12.949 12.210 -6.577 1.00 71.51 N ATOM 767 CA ALA A 63 -12.537 12.134 -7.967 1.00 20.54 C ATOM 768 C ALA A 63 -12.856 10.771 -8.565 1.00 11.15 C ATOM 769 O ALA A 63 -13.816 10.624 -9.319 1.00 61.13 O ATOM 770 CB ALA A 63 -11.058 12.467 -8.108 1.00 33.25 C ATOM 0 H ALA A 63 -12.192 12.108 -5.901 1.00 71.51 H new ATOM 0 HA ALA A 63 -13.105 12.876 -8.528 1.00 20.54 H new ATOM 0 HB1 ALA A 63 -10.769 12.404 -9.157 1.00 33.25 H new ATOM 0 HB2 ALA A 63 -10.876 13.477 -7.741 1.00 33.25 H new ATOM 0 HB3 ALA A 63 -10.468 11.758 -7.527 1.00 33.25 H new ATOM 776 N THR A 64 -12.072 9.784 -8.213 1.00 3.51 N ATOM 777 CA THR A 64 -12.258 8.456 -8.724 1.00 63.42 C ATOM 778 C THR A 64 -12.343 7.471 -7.558 1.00 53.05 C ATOM 779 O THR A 64 -11.575 7.558 -6.605 1.00 64.21 O ATOM 780 CB THR A 64 -11.091 8.068 -9.664 1.00 13.45 C ATOM 781 OG1 THR A 64 -10.909 9.107 -10.640 1.00 32.44 O ATOM 782 CG2 THR A 64 -11.410 6.782 -10.406 1.00 3.10 C ATOM 0 H THR A 64 -11.290 9.881 -7.566 1.00 3.51 H new ATOM 0 HA THR A 64 -13.185 8.422 -9.297 1.00 63.42 H new ATOM 0 HB THR A 64 -10.192 7.932 -9.062 1.00 13.45 H new ATOM 0 HG1 THR A 64 -10.170 8.868 -11.238 1.00 32.44 H new ATOM 0 HG21 THR A 64 -10.578 6.525 -11.062 1.00 3.10 H new ATOM 0 HG22 THR A 64 -11.568 5.977 -9.688 1.00 3.10 H new ATOM 0 HG23 THR A 64 -12.313 6.920 -11.001 1.00 3.10 H new ATOM 790 N SER A 65 -13.317 6.583 -7.593 1.00 34.22 N ATOM 791 CA SER A 65 -13.420 5.536 -6.592 1.00 44.21 C ATOM 792 C SER A 65 -13.073 4.190 -7.204 1.00 12.33 C ATOM 793 O SER A 65 -12.926 3.185 -6.503 1.00 13.51 O ATOM 794 CB SER A 65 -14.808 5.522 -5.994 1.00 34.11 C ATOM 795 OG SER A 65 -15.106 6.788 -5.414 1.00 3.12 O ATOM 0 H SER A 65 -14.049 6.564 -8.303 1.00 34.22 H new ATOM 0 HA SER A 65 -12.708 5.737 -5.791 1.00 44.21 H new ATOM 0 HB2 SER A 65 -15.542 5.285 -6.765 1.00 34.11 H new ATOM 0 HB3 SER A 65 -14.878 4.741 -5.237 1.00 34.11 H new ATOM 0 HG SER A 65 -16.008 6.768 -5.031 1.00 3.12 H new ATOM 801 N GLU A 66 -12.941 4.189 -8.522 1.00 52.22 N ATOM 802 CA GLU A 66 -12.461 3.042 -9.267 1.00 60.52 C ATOM 803 C GLU A 66 -11.014 2.810 -8.829 1.00 21.13 C ATOM 804 O GLU A 66 -10.538 1.682 -8.711 1.00 60.12 O ATOM 805 CB GLU A 66 -12.514 3.378 -10.760 1.00 53.20 C ATOM 806 CG GLU A 66 -12.382 2.187 -11.691 1.00 43.22 C ATOM 807 CD GLU A 66 -13.567 1.251 -11.612 1.00 74.22 C ATOM 808 OE1 GLU A 66 -13.601 0.389 -10.712 1.00 74.41 O ATOM 809 OE2 GLU A 66 -14.484 1.378 -12.452 1.00 1.23 O ATOM 0 H GLU A 66 -13.167 4.993 -9.107 1.00 52.22 H new ATOM 0 HA GLU A 66 -13.063 2.151 -9.086 1.00 60.52 H new ATOM 0 HB2 GLU A 66 -13.458 3.882 -10.970 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -11.717 4.087 -10.986 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -12.272 2.542 -12.716 1.00 43.22 H new ATOM 0 HG3 GLU A 66 -11.473 1.638 -11.445 1.00 43.22 H new ATOM 816 N GLU A 67 -10.357 3.921 -8.575 1.00 2.32 N ATOM 817 CA GLU A 67 -9.040 4.013 -8.046 1.00 44.13 C ATOM 818 C GLU A 67 -8.971 5.345 -7.343 1.00 32.12 C ATOM 819 O GLU A 67 -9.426 6.332 -7.892 1.00 41.25 O ATOM 820 CB GLU A 67 -7.997 3.956 -9.173 1.00 40.15 C ATOM 821 CG GLU A 67 -8.173 5.018 -10.251 1.00 3.23 C ATOM 822 CD GLU A 67 -7.100 4.968 -11.310 1.00 5.12 C ATOM 823 OE1 GLU A 67 -7.270 4.235 -12.305 1.00 1.31 O ATOM 824 OE2 GLU A 67 -6.086 5.682 -11.178 1.00 45.40 O ATOM 0 H GLU A 67 -10.769 4.838 -8.749 1.00 2.32 H new ATOM 0 HA GLU A 67 -8.827 3.185 -7.369 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -7.003 4.060 -8.737 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -8.039 2.972 -9.640 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -9.147 4.891 -10.723 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -8.171 6.004 -9.786 1.00 3.23 H new ATOM 831 N CYS A 68 -8.490 5.365 -6.123 1.00 72.24 N ATOM 832 CA CYS A 68 -8.282 6.627 -5.426 1.00 45.14 C ATOM 833 C CYS A 68 -7.337 7.493 -6.254 1.00 61.34 C ATOM 834 O CYS A 68 -7.766 8.406 -6.942 1.00 0.40 O ATOM 835 CB CYS A 68 -7.705 6.372 -4.016 1.00 50.14 C ATOM 836 SG CYS A 68 -7.304 7.872 -3.047 1.00 70.34 S ATOM 0 H CYS A 68 -8.235 4.534 -5.590 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.233 7.146 -5.305 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.422 5.776 -3.451 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.800 5.772 -4.115 1.00 50.14 H new ATOM 841 N THR A 69 -6.064 7.174 -6.180 1.00 63.32 N ATOM 842 CA THR A 69 -5.028 7.735 -7.029 1.00 43.21 C ATOM 843 C THR A 69 -3.860 6.745 -7.048 1.00 44.44 C ATOM 844 O THR A 69 -3.561 6.118 -6.017 1.00 3.10 O ATOM 845 CB THR A 69 -4.530 9.101 -6.504 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.319 9.017 -5.100 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.492 10.244 -6.816 1.00 73.35 C ATOM 0 H THR A 69 -5.707 6.496 -5.507 1.00 63.32 H new ATOM 0 HA THR A 69 -5.435 7.898 -8.027 1.00 43.21 H new ATOM 0 HB THR A 69 -3.596 9.326 -7.019 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.854 9.822 -4.790 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.088 11.177 -6.423 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.618 10.329 -7.895 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.458 10.043 -6.353 1.00 73.35 H new ATOM 855 N VAL A 70 -3.201 6.587 -8.178 1.00 44.43 N ATOM 856 CA VAL A 70 -2.110 5.627 -8.277 1.00 22.34 C ATOM 857 C VAL A 70 -0.916 6.230 -9.011 1.00 41.12 C ATOM 858 O VAL A 70 -1.077 7.051 -9.922 1.00 10.03 O ATOM 859 CB VAL A 70 -2.570 4.313 -8.971 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.945 4.538 -10.426 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.532 3.215 -8.825 1.00 2.11 C ATOM 0 H VAL A 70 -3.396 7.104 -9.036 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.800 5.379 -7.262 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.473 3.981 -8.459 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.260 3.594 -10.871 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.762 5.257 -10.484 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.082 4.925 -10.968 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.886 2.311 -9.321 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.596 3.537 -9.281 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.368 3.008 -7.768 1.00 2.11 H new ATOM 871 N ALA A 71 0.273 5.846 -8.587 1.00 42.23 N ATOM 872 CA ALA A 71 1.492 6.303 -9.207 1.00 74.24 C ATOM 873 C ALA A 71 2.457 5.156 -9.362 1.00 43.12 C ATOM 874 O ALA A 71 2.560 4.290 -8.486 1.00 4.24 O ATOM 875 CB ALA A 71 2.126 7.416 -8.389 1.00 43.24 C ATOM 0 H ALA A 71 0.416 5.209 -7.803 1.00 42.23 H new ATOM 0 HA ALA A 71 1.250 6.697 -10.194 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.044 7.746 -8.874 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.433 8.254 -8.316 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.356 7.047 -7.389 1.00 43.24 H new ATOM 881 N TRP A 72 3.157 5.139 -10.465 1.00 34.34 N ATOM 882 CA TRP A 72 4.118 4.119 -10.712 1.00 11.12 C ATOM 883 C TRP A 72 5.505 4.657 -10.409 1.00 73.13 C ATOM 884 O TRP A 72 5.796 5.843 -10.636 1.00 30.52 O ATOM 885 CB TRP A 72 4.081 3.667 -12.159 1.00 12.32 C ATOM 886 CG TRP A 72 2.716 3.356 -12.727 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.206 3.827 -13.898 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.690 2.528 -12.157 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.941 3.334 -14.104 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.601 2.533 -13.053 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.588 1.784 -10.994 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.569 1.820 -12.813 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.425 1.076 -10.756 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.638 1.097 -11.663 1.00 64.54 C ATOM 0 H TRP A 72 3.072 5.832 -11.209 1.00 34.34 H new ATOM 0 HA TRP A 72 3.883 3.268 -10.073 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.538 4.444 -12.772 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.703 2.777 -12.256 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.724 4.495 -14.571 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.351 3.534 -14.912 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.403 1.757 -10.285 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.391 1.840 -13.513 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.336 0.494 -9.850 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.531 0.529 -11.447 1.00 64.54 H new ATOM 905 N GLY A 73 6.338 3.806 -9.886 1.00 31.13 N ATOM 906 CA GLY A 73 7.677 4.166 -9.563 1.00 21.35 C ATOM 907 C GLY A 73 8.644 3.679 -10.606 1.00 45.02 C ATOM 908 O GLY A 73 8.511 2.558 -11.090 1.00 74.01 O ATOM 0 H GLY A 73 6.101 2.837 -9.672 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.752 5.250 -9.473 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.944 3.746 -8.593 1.00 21.35 H new ATOM 912 N VAL A 74 9.631 4.501 -10.928 1.00 25.05 N ATOM 913 CA VAL A 74 10.682 4.140 -11.896 1.00 63.34 C ATOM 914 C VAL A 74 11.495 2.966 -11.339 1.00 52.21 C ATOM 915 O VAL A 74 12.159 2.226 -12.061 1.00 21.00 O ATOM 916 CB VAL A 74 11.625 5.347 -12.180 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.686 4.999 -13.218 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.825 6.556 -12.622 1.00 41.11 C ATOM 0 H VAL A 74 9.735 5.436 -10.533 1.00 25.05 H new ATOM 0 HA VAL A 74 10.208 3.855 -12.835 1.00 63.34 H new ATOM 0 HB VAL A 74 12.140 5.589 -11.250 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.325 5.865 -13.390 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.291 4.168 -12.855 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.202 4.714 -14.152 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.501 7.389 -12.816 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.275 6.316 -13.532 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.122 6.834 -11.837 1.00 41.11 H new ATOM 928 N CYS A 75 11.407 2.804 -10.039 1.00 63.22 N ATOM 929 CA CYS A 75 12.065 1.749 -9.308 1.00 21.34 C ATOM 930 C CYS A 75 11.281 0.416 -9.444 1.00 65.15 C ATOM 931 O CYS A 75 11.438 -0.492 -8.627 1.00 14.31 O ATOM 932 CB CYS A 75 12.150 2.180 -7.840 1.00 64.03 C ATOM 933 SG CYS A 75 13.221 1.160 -6.792 1.00 72.11 S ATOM 0 H CYS A 75 10.858 3.423 -9.443 1.00 63.22 H new ATOM 0 HA CYS A 75 13.064 1.579 -9.709 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.506 3.210 -7.801 1.00 64.03 H new ATOM 0 HB3 CYS A 75 11.145 2.174 -7.418 1.00 64.03 H new ATOM 938 N ASN A 76 10.443 0.323 -10.492 1.00 41.24 N ATOM 939 CA ASN A 76 9.618 -0.856 -10.786 1.00 74.42 C ATOM 940 C ASN A 76 8.677 -1.123 -9.630 1.00 4.04 C ATOM 941 O ASN A 76 8.445 -2.255 -9.208 1.00 13.20 O ATOM 942 CB ASN A 76 10.483 -2.088 -11.117 1.00 21.14 C ATOM 943 CG ASN A 76 9.663 -3.256 -11.650 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.605 -3.062 -12.245 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.145 -4.469 -11.457 1.00 2.35 N ATOM 0 H ASN A 76 10.320 1.078 -11.167 1.00 41.24 H new ATOM 0 HA ASN A 76 9.022 -0.651 -11.675 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.235 -1.811 -11.855 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.017 -2.403 -10.221 1.00 21.14 H new ATOM 0 HD21 ASN A 76 9.636 -5.281 -11.806 1.00 2.35 H new ATOM 0 HD22 ASN A 76 11.026 -4.594 -10.959 1.00 2.35 H new ATOM 952 N HIS A 77 8.138 -0.055 -9.118 1.00 64.40 N ATOM 953 CA HIS A 77 7.247 -0.118 -8.002 1.00 52.22 C ATOM 954 C HIS A 77 5.923 0.512 -8.295 1.00 72.20 C ATOM 955 O HIS A 77 5.798 1.303 -9.213 1.00 51.23 O ATOM 956 CB HIS A 77 7.874 0.447 -6.737 1.00 64.10 C ATOM 957 CG HIS A 77 8.645 -0.574 -5.970 1.00 33.23 C ATOM 958 ND1 HIS A 77 8.393 -1.888 -5.779 1.00 31.30 N flip ATOM 959 CD2 HIS A 77 9.791 -0.289 -5.232 1.00 15.01 C flip ATOM 960 CE1 HIS A 77 9.354 -2.372 -4.948 1.00 51.34 C flip ATOM 961 NE2 HIS A 77 10.176 -1.414 -4.630 1.00 51.11 N flip ATOM 0 H HIS A 77 8.307 0.889 -9.467 1.00 64.40 H new ATOM 0 HA HIS A 77 7.057 -1.176 -7.819 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.535 1.272 -7.002 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.090 0.858 -6.101 1.00 64.10 H new ATOM 0 HD1 HIS A 77 7.623 -2.420 -6.184 1.00 31.30 H new ATOM 0 HD2 HIS A 77 10.280 0.671 -5.160 1.00 15.01 H new ATOM 0 HE1 HIS A 77 9.425 -3.394 -4.605 1.00 51.34 H new ATOM 969 N ALA A 78 4.935 0.142 -7.519 1.00 64.45 N ATOM 970 CA ALA A 78 3.603 0.643 -7.689 1.00 43.22 C ATOM 971 C ALA A 78 2.991 0.922 -6.328 1.00 33.12 C ATOM 972 O ALA A 78 2.969 0.046 -5.472 1.00 75.23 O ATOM 973 CB ALA A 78 2.781 -0.392 -8.436 1.00 73.55 C ATOM 0 H ALA A 78 5.037 -0.519 -6.749 1.00 64.45 H new ATOM 0 HA ALA A 78 3.620 1.570 -8.261 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.765 -0.021 -8.571 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.231 -0.580 -9.411 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.756 -1.319 -7.863 1.00 73.55 H new ATOM 979 N PHE A 79 2.535 2.146 -6.126 1.00 71.43 N ATOM 980 CA PHE A 79 1.875 2.545 -4.888 1.00 11.44 C ATOM 981 C PHE A 79 0.743 3.496 -5.219 1.00 24.45 C ATOM 982 O PHE A 79 0.615 3.945 -6.358 1.00 52.40 O ATOM 983 CB PHE A 79 2.851 3.241 -3.920 1.00 72.32 C ATOM 984 CG PHE A 79 4.025 2.389 -3.485 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.921 1.487 -2.428 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.232 2.487 -4.152 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.014 0.707 -2.054 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.314 1.715 -3.784 1.00 60.30 C ATOM 989 CZ PHE A 79 6.204 0.829 -2.738 1.00 60.54 C ATOM 0 H PHE A 79 2.610 2.895 -6.815 1.00 71.43 H new ATOM 0 HA PHE A 79 1.498 1.647 -4.399 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.232 4.144 -4.396 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.300 3.556 -3.034 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.987 1.392 -1.895 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.329 3.180 -4.975 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.929 0.011 -1.233 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.248 1.806 -4.318 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.053 0.227 -2.452 1.00 60.54 H new ATOM 999 N HIS A 80 -0.084 3.808 -4.249 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.097 4.801 -4.472 1.00 72.43 C ATOM 1001 C HIS A 80 -0.435 6.136 -4.483 1.00 55.41 C ATOM 1002 O HIS A 80 0.413 6.394 -3.652 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.137 4.802 -3.362 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.187 3.745 -3.458 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.736 3.132 -2.348 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.831 3.229 -4.525 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.683 2.287 -2.742 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.754 2.327 -4.050 1.00 64.41 N ATOM 0 H HIS A 80 -0.074 3.395 -3.316 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.598 4.581 -5.415 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.623 4.692 -2.407 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.627 5.775 -3.349 1.00 32.45 H new ATOM 0 HD2 HIS A 80 -3.654 3.478 -5.561 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.291 1.672 -2.095 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.392 1.777 -4.624 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.828 6.989 -5.400 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.285 8.331 -5.456 1.00 72.31 C ATOM 1018 C PHE A 81 -0.585 9.044 -4.162 1.00 53.41 C ATOM 1019 O PHE A 81 0.263 9.731 -3.608 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.824 9.108 -6.654 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.323 10.528 -6.736 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.987 10.794 -7.089 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.168 11.593 -6.464 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.453 12.093 -7.165 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.708 12.897 -6.542 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.604 13.144 -6.890 1.00 14.02 C ATOM 0 H PHE A 81 -1.521 6.780 -6.118 1.00 1.11 H new ATOM 0 HA PHE A 81 0.795 8.266 -5.587 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.550 8.583 -7.569 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.913 9.119 -6.607 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.656 9.975 -7.309 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.195 11.404 -6.189 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.480 12.284 -7.439 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.375 13.719 -6.331 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.966 14.160 -6.947 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.794 8.854 -3.675 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.227 9.459 -2.427 1.00 22.30 C ATOM 1038 C HIS A 82 -1.307 9.027 -1.283 1.00 51.24 C ATOM 1039 O HIS A 82 -0.801 9.856 -0.530 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.674 9.005 -2.133 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.275 9.549 -0.874 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.425 9.026 -0.301 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.887 10.567 -0.075 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.702 9.716 0.804 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.788 10.650 0.952 1.00 22.11 N ATOM 0 H HIS A 82 -2.503 8.279 -4.129 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.186 10.545 -2.513 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.306 9.296 -2.972 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.692 7.916 -2.083 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -3.024 11.200 -0.220 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.536 9.539 1.467 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.756 11.329 1.712 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.081 7.739 -1.181 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.300 7.197 -0.103 1.00 22.11 C ATOM 1055 C CYS A 83 1.176 7.487 -0.277 1.00 0.32 C ATOM 1056 O CYS A 83 1.847 7.849 0.677 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.542 5.711 0.000 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.292 5.273 0.198 1.00 71.22 S ATOM 0 H CYS A 83 -1.432 7.044 -1.840 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.615 7.680 0.822 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.153 5.225 -0.895 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.021 5.317 0.846 1.00 62.41 H new ATOM 1063 N ILE A 84 1.684 7.340 -1.497 1.00 0.21 N ATOM 1064 CA ILE A 84 3.094 7.596 -1.748 1.00 73.30 C ATOM 1065 C ILE A 84 3.417 9.074 -1.505 1.00 41.04 C ATOM 1066 O ILE A 84 4.479 9.400 -1.016 1.00 22.45 O ATOM 1067 CB ILE A 84 3.574 7.134 -3.162 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.100 7.157 -3.255 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.995 7.995 -4.254 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.805 6.138 -2.389 1.00 23.22 C ATOM 0 H ILE A 84 1.148 7.049 -2.315 1.00 0.21 H new ATOM 0 HA ILE A 84 3.653 6.986 -1.038 1.00 73.30 H new ATOM 0 HB ILE A 84 3.219 6.113 -3.300 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.389 6.992 -4.293 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.451 8.152 -2.980 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.351 7.643 -5.222 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.907 7.937 -4.225 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.307 9.029 -4.106 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.883 6.231 -2.522 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.552 6.312 -1.343 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.489 5.135 -2.676 1.00 23.22 H new ATOM 1082 N SER A 85 2.475 9.959 -1.828 1.00 54.31 N ATOM 1083 CA SER A 85 2.648 11.376 -1.541 1.00 21.43 C ATOM 1084 C SER A 85 2.809 11.604 -0.041 1.00 64.33 C ATOM 1085 O SER A 85 3.710 12.320 0.391 1.00 75.03 O ATOM 1086 CB SER A 85 1.466 12.183 -2.072 1.00 54.22 C ATOM 1087 OG SER A 85 1.392 12.101 -3.489 1.00 61.43 O ATOM 0 H SER A 85 1.594 9.720 -2.284 1.00 54.31 H new ATOM 0 HA SER A 85 3.553 11.715 -2.045 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.540 11.811 -1.633 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.566 13.225 -1.769 1.00 54.22 H new ATOM 0 HG SER A 85 0.698 11.458 -3.744 1.00 61.43 H new ATOM 1093 N ARG A 86 1.953 10.955 0.755 1.00 31.45 N ATOM 1094 CA ARG A 86 2.088 10.994 2.211 1.00 75.14 C ATOM 1095 C ARG A 86 3.371 10.357 2.671 1.00 10.43 C ATOM 1096 O ARG A 86 4.042 10.860 3.588 1.00 20.11 O ATOM 1097 CB ARG A 86 0.909 10.321 2.892 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.361 11.120 2.838 1.00 40.04 C ATOM 1099 CD ARG A 86 -1.492 10.384 3.519 1.00 53.14 C ATOM 1100 NE ARG A 86 -2.572 11.293 3.854 1.00 1.04 N ATOM 1101 CZ ARG A 86 -2.981 11.528 5.102 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -2.537 10.775 6.107 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -3.825 12.518 5.346 1.00 64.41 N ATOM 0 H ARG A 86 1.166 10.401 0.417 1.00 31.45 H new ATOM 0 HA ARG A 86 2.107 12.046 2.495 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.737 9.351 2.425 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.164 10.132 3.935 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.208 12.086 3.320 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -0.625 11.320 1.800 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -1.864 9.595 2.865 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.124 9.900 4.424 1.00 53.14 H new ATOM 0 HE ARG A 86 -3.045 11.780 3.093 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -1.882 10.015 5.924 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -2.852 10.958 7.060 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -4.162 13.101 4.580 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -4.138 12.698 6.300 1.00 64.41 H new ATOM 1117 N TRP A 87 3.719 9.267 2.039 1.00 2.02 N ATOM 1118 CA TRP A 87 4.912 8.548 2.355 1.00 45.01 C ATOM 1119 C TRP A 87 6.112 9.437 2.148 1.00 20.34 C ATOM 1120 O TRP A 87 6.947 9.553 3.007 1.00 43.54 O ATOM 1121 CB TRP A 87 5.007 7.330 1.459 1.00 12.12 C ATOM 1122 CG TRP A 87 6.253 6.572 1.634 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.309 6.529 0.777 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.590 5.752 2.746 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.277 5.727 1.291 1.00 14.22 N ATOM 1126 CE2 TRP A 87 7.863 5.236 2.505 1.00 52.22 C ATOM 1127 CE3 TRP A 87 5.928 5.407 3.923 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.505 4.384 3.402 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.555 4.564 4.819 1.00 62.33 C ATOM 1130 CH2 TRP A 87 7.835 4.060 4.555 1.00 40.13 C ATOM 0 H TRP A 87 3.172 8.854 1.283 1.00 2.02 H new ATOM 0 HA TRP A 87 4.886 8.231 3.397 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.160 6.674 1.660 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.926 7.646 0.419 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.368 7.052 -0.166 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.171 5.522 0.845 1.00 14.22 H new ATOM 0 HE3 TRP A 87 4.941 5.793 4.131 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.491 3.994 3.198 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.052 4.290 5.735 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.304 3.403 5.273 1.00 40.13 H new ATOM 1141 N LEU A 88 6.136 10.094 1.021 1.00 2.31 N ATOM 1142 CA LEU A 88 7.221 10.961 0.614 1.00 34.20 C ATOM 1143 C LEU A 88 7.306 12.230 1.449 1.00 2.55 C ATOM 1144 O LEU A 88 8.363 12.856 1.532 1.00 1.05 O ATOM 1145 CB LEU A 88 7.111 11.248 -0.862 1.00 35.35 C ATOM 1146 CG LEU A 88 7.326 10.030 -1.748 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.945 10.353 -3.159 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.778 9.532 -1.664 1.00 34.10 C ATOM 0 H LEU A 88 5.382 10.043 0.336 1.00 2.31 H new ATOM 0 HA LEU A 88 8.161 10.440 0.797 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.125 11.665 -1.068 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.842 12.012 -1.128 1.00 35.35 H new ATOM 0 HG LEU A 88 6.686 9.223 -1.392 1.00 2.35 H new ATOM 0 HD11 LEU A 88 7.101 9.477 -3.788 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.895 10.643 -3.195 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.561 11.175 -3.523 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.902 8.661 -2.307 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.453 10.323 -1.990 1.00 34.10 H new ATOM 0 HD23 LEU A 88 9.010 9.259 -0.635 1.00 34.10 H new ATOM 1160 N LYS A 89 6.194 12.621 2.045 1.00 62.52 N ATOM 1161 CA LYS A 89 6.202 13.724 2.988 1.00 1.34 C ATOM 1162 C LYS A 89 7.076 13.344 4.175 1.00 64.34 C ATOM 1163 O LYS A 89 7.831 14.166 4.709 1.00 31.10 O ATOM 1164 CB LYS A 89 4.784 14.055 3.490 1.00 75.03 C ATOM 1165 CG LYS A 89 3.832 14.613 2.439 1.00 11.42 C ATOM 1166 CD LYS A 89 2.461 14.905 3.047 1.00 4.42 C ATOM 1167 CE LYS A 89 1.452 15.369 1.996 1.00 65.13 C ATOM 1168 NZ LYS A 89 1.891 16.593 1.293 1.00 63.41 N ATOM 0 H LYS A 89 5.280 12.194 1.894 1.00 62.52 H new ATOM 0 HA LYS A 89 6.593 14.607 2.482 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.345 13.150 3.909 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.864 14.777 4.303 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.248 15.526 2.014 1.00 11.42 H new ATOM 0 HG3 LYS A 89 3.728 13.900 1.621 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.085 14.008 3.539 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.562 15.671 3.815 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.297 14.572 1.269 1.00 65.13 H new ATOM 0 HE3 LYS A 89 0.491 15.554 2.476 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 1.131 16.924 0.665 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 2.112 17.333 1.990 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 2.739 16.384 0.729 1.00 63.41 H new ATOM 1182 N THR A 90 6.972 12.084 4.573 1.00 22.15 N ATOM 1183 CA THR A 90 7.672 11.593 5.741 1.00 50.13 C ATOM 1184 C THR A 90 8.973 10.831 5.406 1.00 51.40 C ATOM 1185 O THR A 90 9.854 10.690 6.261 1.00 63.14 O ATOM 1186 CB THR A 90 6.738 10.685 6.562 1.00 74.30 C ATOM 1187 OG1 THR A 90 6.246 9.611 5.727 1.00 55.13 O ATOM 1188 CG2 THR A 90 5.553 11.482 7.079 1.00 43.42 C ATOM 0 H THR A 90 6.404 11.383 4.097 1.00 22.15 H new ATOM 0 HA THR A 90 7.964 12.470 6.319 1.00 50.13 H new ATOM 0 HB THR A 90 7.299 10.278 7.403 1.00 74.30 H new ATOM 0 HG1 THR A 90 6.686 9.649 4.852 1.00 55.13 H new ATOM 0 HG21 THR A 90 4.900 10.829 7.658 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.909 12.294 7.713 1.00 43.42 H new ATOM 0 HG23 THR A 90 4.998 11.896 6.237 1.00 43.42 H new ATOM 1196 N ARG A 91 9.087 10.342 4.178 1.00 21.43 N ATOM 1197 CA ARG A 91 10.196 9.482 3.759 1.00 21.21 C ATOM 1198 C ARG A 91 10.694 9.892 2.391 1.00 1.34 C ATOM 1199 O ARG A 91 9.955 10.453 1.605 1.00 45.31 O ATOM 1200 CB ARG A 91 9.745 8.020 3.709 1.00 21.34 C ATOM 1201 CG ARG A 91 9.289 7.459 5.043 1.00 65.04 C ATOM 1202 CD ARG A 91 10.444 7.299 6.012 1.00 61.20 C ATOM 1203 NE ARG A 91 9.978 6.946 7.350 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.557 6.061 8.162 1.00 41.12 C ATOM 1205 NH1 ARG A 91 11.548 5.287 7.717 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.106 5.915 9.399 1.00 52.04 N ATOM 0 H ARG A 91 8.411 10.529 3.437 1.00 21.43 H new ATOM 0 HA ARG A 91 11.002 9.590 4.485 1.00 21.21 H new ATOM 0 HB2 ARG A 91 8.929 7.928 2.992 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.568 7.411 3.335 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.539 8.120 5.478 1.00 65.04 H new ATOM 0 HG3 ARG A 91 8.810 6.493 4.886 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.122 6.527 5.647 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.013 8.228 6.057 1.00 61.20 H new ATOM 0 HE ARG A 91 9.140 7.416 7.692 1.00 50.23 H new ATOM 0 HH11 ARG A 91 11.866 5.371 6.752 1.00 13.11 H new ATOM 0 HH12 ARG A 91 11.988 4.612 8.342 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.320 6.478 9.725 1.00 52.04 H new ATOM 0 HH22 ARG A 91 10.544 5.240 10.025 1.00 52.04 H new ATOM 1220 N GLN A 92 11.940 9.610 2.117 1.00 44.42 N ATOM 1221 CA GLN A 92 12.548 9.972 0.848 1.00 55.54 C ATOM 1222 C GLN A 92 12.854 8.742 -0.003 1.00 43.51 C ATOM 1223 O GLN A 92 13.392 8.851 -1.115 1.00 32.21 O ATOM 1224 CB GLN A 92 13.837 10.758 1.085 1.00 43.42 C ATOM 1225 CG GLN A 92 13.639 12.171 1.635 1.00 61.33 C ATOM 1226 CD GLN A 92 13.236 12.205 3.103 1.00 13.41 C ATOM 1227 OE1 GLN A 92 13.614 11.336 3.887 1.00 44.53 O ATOM 1228 NE2 GLN A 92 12.459 13.193 3.484 1.00 73.15 N ATOM 0 H GLN A 92 12.567 9.125 2.759 1.00 44.42 H new ATOM 0 HA GLN A 92 11.831 10.591 0.308 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.464 10.198 1.779 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.383 10.824 0.144 1.00 43.42 H new ATOM 0 HG2 GLN A 92 14.564 12.734 1.508 1.00 61.33 H new ATOM 0 HG3 GLN A 92 12.874 12.677 1.046 1.00 61.33 H new ATOM 0 HE21 GLN A 92 12.163 13.898 2.809 1.00 73.15 H new ATOM 0 HE22 GLN A 92 12.152 13.255 4.455 1.00 73.15 H new ATOM 1237 N VAL A 93 12.512 7.584 0.519 1.00 53.44 N ATOM 1238 CA VAL A 93 12.877 6.315 -0.097 1.00 23.32 C ATOM 1239 C VAL A 93 11.681 5.387 -0.229 1.00 3.11 C ATOM 1240 O VAL A 93 10.695 5.566 0.449 1.00 62.13 O ATOM 1241 CB VAL A 93 13.956 5.590 0.738 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.276 6.325 0.673 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.503 5.486 2.183 1.00 11.44 C ATOM 0 H VAL A 93 11.974 7.490 1.381 1.00 53.44 H new ATOM 0 HA VAL A 93 13.261 6.552 -1.089 1.00 23.32 H new ATOM 0 HB VAL A 93 14.096 4.592 0.323 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.018 5.794 1.269 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.613 6.378 -0.362 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.150 7.334 1.065 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.267 4.974 2.768 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.345 6.486 2.588 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.571 4.923 2.232 1.00 11.44 H new ATOM 1253 N CYS A 94 11.794 4.402 -1.127 1.00 70.41 N ATOM 1254 CA CYS A 94 10.818 3.333 -1.275 1.00 31.45 C ATOM 1255 C CYS A 94 10.577 2.659 0.064 1.00 41.25 C ATOM 1256 O CYS A 94 11.520 2.368 0.784 1.00 50.20 O ATOM 1257 CB CYS A 94 11.341 2.243 -2.231 1.00 54.44 C ATOM 1258 SG CYS A 94 11.581 2.721 -3.973 1.00 71.52 S ATOM 0 H CYS A 94 12.578 4.330 -1.776 1.00 70.41 H new ATOM 0 HA CYS A 94 9.904 3.780 -1.665 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.294 1.881 -1.844 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.646 1.404 -2.202 1.00 54.44 H new ATOM 1263 N PRO A 95 9.321 2.386 0.404 1.00 34.00 N ATOM 1264 CA PRO A 95 8.980 1.646 1.622 1.00 50.51 C ATOM 1265 C PRO A 95 9.640 0.281 1.614 1.00 1.03 C ATOM 1266 O PRO A 95 10.108 -0.223 2.630 1.00 22.23 O ATOM 1267 CB PRO A 95 7.465 1.462 1.501 1.00 30.25 C ATOM 1268 CG PRO A 95 7.023 2.562 0.607 1.00 70.43 C ATOM 1269 CD PRO A 95 8.131 2.756 -0.372 1.00 44.42 C ATOM 0 HA PRO A 95 9.299 2.157 2.530 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.217 0.487 1.082 1.00 30.25 H new ATOM 0 HB3 PRO A 95 6.979 1.524 2.475 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.093 2.305 0.100 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.836 3.475 1.172 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.009 2.123 -1.251 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.183 3.786 -0.725 1.00 44.42 H new ATOM 1277 N LEU A 96 9.660 -0.301 0.436 1.00 12.12 N ATOM 1278 CA LEU A 96 10.096 -1.654 0.245 1.00 74.25 C ATOM 1279 C LEU A 96 11.606 -1.721 0.094 1.00 70.10 C ATOM 1280 O LEU A 96 12.273 -2.531 0.727 1.00 55.44 O ATOM 1281 CB LEU A 96 9.430 -2.220 -1.008 1.00 3.23 C ATOM 1282 CG LEU A 96 7.902 -2.091 -1.077 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.390 -2.668 -2.379 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.233 -2.765 0.110 1.00 13.45 C ATOM 0 H LEU A 96 9.369 0.164 -0.424 1.00 12.12 H new ATOM 0 HA LEU A 96 9.814 -2.241 1.119 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.856 -1.721 -1.878 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.689 -3.276 -1.087 1.00 3.23 H new ATOM 0 HG LEU A 96 7.649 -1.032 -1.037 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.305 -2.572 -2.418 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.833 -2.127 -3.216 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.663 -3.721 -2.443 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.152 -2.655 0.029 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.490 -3.824 0.119 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.577 -2.300 1.034 1.00 13.45 H new ATOM 1296 N ASP A 97 12.139 -0.850 -0.747 1.00 62.04 N ATOM 1297 CA ASP A 97 13.559 -0.939 -1.107 1.00 74.45 C ATOM 1298 C ASP A 97 14.422 -0.111 -0.202 1.00 33.25 C ATOM 1299 O ASP A 97 15.603 -0.415 -0.017 1.00 42.30 O ATOM 1300 CB ASP A 97 13.810 -0.451 -2.528 1.00 45.14 C ATOM 1301 CG ASP A 97 13.252 -1.286 -3.613 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.300 -2.518 -3.528 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.766 -0.692 -4.593 1.00 21.14 O ATOM 0 H ASP A 97 11.629 -0.085 -1.189 1.00 62.04 H new ATOM 0 HA ASP A 97 13.816 -1.994 -1.012 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.398 0.554 -2.623 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.887 -0.370 -2.677 1.00 45.14 H new ATOM 1308 N ASN A 98 13.842 0.955 0.348 1.00 35.04 N ATOM 1309 CA ASN A 98 14.614 1.991 1.068 1.00 30.41 C ATOM 1310 C ASN A 98 15.632 2.619 0.117 1.00 11.25 C ATOM 1311 O ASN A 98 16.723 3.039 0.494 1.00 72.21 O ATOM 1312 CB ASN A 98 15.274 1.436 2.335 1.00 11.31 C ATOM 1313 CG ASN A 98 14.267 1.137 3.436 1.00 50.22 C ATOM 1314 OD1 ASN A 98 13.850 2.038 4.168 1.00 4.53 O ATOM 1315 ND2 ASN A 98 13.881 -0.119 3.574 1.00 24.22 N ATOM 0 H ASN A 98 12.838 1.132 0.314 1.00 35.04 H new ATOM 0 HA ASN A 98 13.928 2.768 1.405 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.818 0.524 2.088 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.007 2.154 2.703 1.00 11.31 H new ATOM 0 HD21 ASN A 98 13.216 -0.371 4.305 1.00 24.22 H new ATOM 0 HD22 ASN A 98 14.248 -0.837 2.949 1.00 24.22 H new ATOM 1322 N ARG A 99 15.201 2.693 -1.123 1.00 42.13 N ATOM 1323 CA ARG A 99 15.916 3.215 -2.248 1.00 44.02 C ATOM 1324 C ARG A 99 15.227 4.507 -2.641 1.00 52.14 C ATOM 1325 O ARG A 99 14.096 4.705 -2.274 1.00 11.41 O ATOM 1326 CB ARG A 99 15.713 2.190 -3.340 1.00 74.13 C ATOM 1327 CG ARG A 99 16.208 2.517 -4.706 1.00 21.34 C ATOM 1328 CD ARG A 99 17.720 2.441 -4.839 1.00 61.45 C ATOM 1329 NE ARG A 99 18.424 3.528 -4.164 1.00 34.35 N ATOM 1330 CZ ARG A 99 18.709 4.704 -4.740 1.00 2.50 C ATOM 1331 NH1 ARG A 99 18.316 4.957 -5.985 1.00 44.24 N ATOM 1332 NH2 ARG A 99 19.385 5.618 -4.073 1.00 34.52 N ATOM 0 H ARG A 99 14.271 2.363 -1.381 1.00 42.13 H new ATOM 0 HA ARG A 99 16.973 3.400 -2.058 1.00 44.02 H new ATOM 0 HB2 ARG A 99 16.194 1.265 -3.023 1.00 74.13 H new ATOM 0 HB3 ARG A 99 14.645 1.986 -3.412 1.00 74.13 H new ATOM 0 HG2 ARG A 99 15.754 1.832 -5.422 1.00 21.34 H new ATOM 0 HG3 ARG A 99 15.878 3.521 -4.972 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.064 1.490 -4.433 1.00 61.45 H new ATOM 0 HD3 ARG A 99 17.984 2.451 -5.897 1.00 61.45 H new ATOM 0 HE ARG A 99 18.716 3.384 -3.197 1.00 34.35 H new ATOM 0 HH11 ARG A 99 17.794 4.254 -6.508 1.00 44.24 H new ATOM 0 HH12 ARG A 99 18.536 5.854 -6.417 1.00 44.24 H new ATOM 0 HH21 ARG A 99 19.691 5.430 -3.118 1.00 34.52 H new ATOM 0 HH22 ARG A 99 19.602 6.513 -4.511 1.00 34.52 H new ATOM 1346 N GLU A 100 15.888 5.358 -3.374 1.00 51.15 N ATOM 1347 CA GLU A 100 15.303 6.647 -3.764 1.00 32.21 C ATOM 1348 C GLU A 100 14.033 6.406 -4.579 1.00 24.33 C ATOM 1349 O GLU A 100 14.069 5.718 -5.615 1.00 52.10 O ATOM 1350 CB GLU A 100 16.305 7.444 -4.617 1.00 23.43 C ATOM 1351 CG GLU A 100 15.836 8.834 -5.030 1.00 70.34 C ATOM 1352 CD GLU A 100 15.818 9.817 -3.882 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.805 9.868 -3.112 1.00 73.04 O ATOM 1354 OE2 GLU A 100 14.849 10.576 -3.747 1.00 53.42 O ATOM 0 H GLU A 100 16.833 5.199 -3.722 1.00 51.15 H new ATOM 0 HA GLU A 100 15.064 7.214 -2.864 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.237 7.542 -4.060 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.530 6.871 -5.516 1.00 23.43 H new ATOM 0 HG2 GLU A 100 16.490 9.213 -5.816 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.835 8.762 -5.455 1.00 70.34 H new ATOM 1361 N TRP A 101 12.917 6.956 -4.119 1.00 21.35 N ATOM 1362 CA TRP A 101 11.683 6.830 -4.851 1.00 64.20 C ATOM 1363 C TRP A 101 11.659 7.820 -6.005 1.00 25.11 C ATOM 1364 O TRP A 101 12.039 8.979 -5.848 1.00 43.01 O ATOM 1365 CB TRP A 101 10.465 7.046 -3.936 1.00 42.20 C ATOM 1366 CG TRP A 101 9.220 7.311 -4.716 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.722 8.528 -5.068 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.343 6.346 -5.265 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.581 8.374 -5.804 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.323 7.043 -5.942 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.319 4.965 -5.250 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.294 6.399 -6.599 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.294 4.318 -5.900 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.294 5.040 -6.570 1.00 2.41 C ATOM 0 H TRP A 101 12.850 7.487 -3.251 1.00 21.35 H new ATOM 0 HA TRP A 101 11.626 5.816 -5.248 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.320 6.165 -3.311 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.659 7.884 -3.266 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.164 9.477 -4.804 1.00 70.51 H new ATOM 0 HE1 TRP A 101 7.015 9.131 -6.187 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.088 4.405 -4.739 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.522 6.951 -7.114 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.258 3.239 -5.895 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.505 4.502 -7.075 1.00 2.41 H new ATOM 1385 N GLU A 102 11.211 7.364 -7.158 1.00 1.21 N ATOM 1386 CA GLU A 102 11.110 8.214 -8.320 1.00 54.12 C ATOM 1387 C GLU A 102 9.777 7.967 -9.016 1.00 24.24 C ATOM 1388 O GLU A 102 9.366 6.815 -9.178 1.00 1.34 O ATOM 1389 CB GLU A 102 12.276 7.920 -9.268 1.00 21.41 C ATOM 1390 CG GLU A 102 13.633 8.205 -8.649 1.00 2.43 C ATOM 1391 CD GLU A 102 14.775 7.950 -9.585 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.926 8.713 -10.556 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.541 6.984 -9.355 1.00 23.34 O ATOM 0 H GLU A 102 10.910 6.402 -7.312 1.00 1.21 H new ATOM 0 HA GLU A 102 11.158 9.261 -8.020 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.234 6.874 -9.572 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.162 8.519 -10.171 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.665 9.244 -8.322 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.756 7.587 -7.759 1.00 2.43 H new ATOM 1400 N PHE A 103 9.115 9.035 -9.445 1.00 51.42 N ATOM 1401 CA PHE A 103 7.812 8.911 -10.099 1.00 64.52 C ATOM 1402 C PHE A 103 7.977 8.633 -11.572 1.00 34.51 C ATOM 1403 O PHE A 103 8.528 9.448 -12.311 1.00 4.30 O ATOM 1404 CB PHE A 103 6.972 10.195 -9.954 1.00 2.43 C ATOM 1405 CG PHE A 103 6.400 10.456 -8.600 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.241 9.829 -8.201 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.004 11.341 -7.739 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.690 10.077 -6.959 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.464 11.598 -6.493 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.303 10.964 -6.100 1.00 75.34 C ATOM 0 H PHE A 103 9.454 9.993 -9.354 1.00 51.42 H new ATOM 0 HA PHE A 103 7.299 8.084 -9.608 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.594 11.045 -10.233 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.152 10.151 -10.670 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.756 9.133 -8.869 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.912 11.842 -8.040 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.780 9.577 -6.661 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.951 12.295 -5.827 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.878 11.161 -5.127 1.00 75.34 H new ATOM 1420 N GLN A 104 7.520 7.477 -11.993 1.00 33.25 N ATOM 1421 CA GLN A 104 7.486 7.128 -13.397 1.00 40.22 C ATOM 1422 C GLN A 104 6.436 7.981 -14.097 1.00 43.44 C ATOM 1423 O GLN A 104 6.707 8.601 -15.129 1.00 22.10 O ATOM 1424 CB GLN A 104 7.201 5.627 -13.524 1.00 72.32 C ATOM 1425 CG GLN A 104 7.111 5.090 -14.932 1.00 33.24 C ATOM 1426 CD GLN A 104 6.994 3.581 -14.958 1.00 32.32 C ATOM 1427 OE1 GLN A 104 5.892 3.018 -14.889 1.00 61.13 O ATOM 1428 NE2 GLN A 104 8.123 2.910 -15.072 1.00 13.42 N ATOM 0 H GLN A 104 7.161 6.751 -11.373 1.00 33.25 H new ATOM 0 HA GLN A 104 8.444 7.328 -13.878 1.00 40.22 H new ATOM 0 HB2 GLN A 104 7.985 5.082 -12.997 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.263 5.410 -13.012 1.00 72.32 H new ATOM 0 HG2 GLN A 104 6.248 5.529 -15.433 1.00 33.24 H new ATOM 0 HG3 GLN A 104 7.994 5.395 -15.493 1.00 33.24 H new ATOM 0 HE21 GLN A 104 9.010 3.410 -15.126 1.00 13.42 H new ATOM 0 HE22 GLN A 104 8.109 1.891 -15.106 1.00 13.42 H new ATOM 1437 N LYS A 105 5.252 8.028 -13.480 1.00 72.13 N ATOM 1438 CA LYS A 105 4.119 8.849 -13.883 1.00 1.34 C ATOM 1439 C LYS A 105 2.930 8.497 -12.994 1.00 65.24 C ATOM 1440 O LYS A 105 3.008 7.528 -12.227 1.00 24.45 O ATOM 1441 CB LYS A 105 3.780 8.701 -15.387 1.00 61.55 C ATOM 1442 CG LYS A 105 3.564 7.279 -15.907 1.00 51.13 C ATOM 1443 CD LYS A 105 2.181 6.731 -15.590 1.00 34.31 C ATOM 1444 CE LYS A 105 1.078 7.508 -16.289 1.00 21.23 C ATOM 1445 NZ LYS A 105 -0.236 6.869 -16.086 1.00 42.21 N ATOM 0 H LYS A 105 5.054 7.469 -12.650 1.00 72.13 H new ATOM 0 HA LYS A 105 4.379 9.899 -13.751 1.00 1.34 H new ATOM 0 HB2 LYS A 105 2.878 9.278 -15.591 1.00 61.55 H new ATOM 0 HB3 LYS A 105 4.586 9.155 -15.963 1.00 61.55 H new ATOM 0 HG2 LYS A 105 3.714 7.267 -16.987 1.00 51.13 H new ATOM 0 HG3 LYS A 105 4.317 6.621 -15.473 1.00 51.13 H new ATOM 0 HD2 LYS A 105 2.130 5.684 -15.889 1.00 34.31 H new ATOM 0 HD3 LYS A 105 2.018 6.763 -14.513 1.00 34.31 H new ATOM 0 HE2 LYS A 105 1.051 8.529 -15.908 1.00 21.23 H new ATOM 0 HE3 LYS A 105 1.294 7.571 -17.356 1.00 21.23 H new ATOM 0 HZ1 LYS A 105 -0.888 7.169 -16.839 1.00 42.21 H new ATOM 0 HZ2 LYS A 105 -0.127 5.835 -16.114 1.00 42.21 H new ATOM 0 HZ3 LYS A 105 -0.620 7.152 -15.162 1.00 42.21 H new ATOM 1459 N TYR A 106 1.847 9.258 -13.079 1.00 0.33 N ATOM 1460 CA TYR A 106 0.678 8.988 -12.248 1.00 63.21 C ATOM 1461 C TYR A 106 -0.619 9.347 -12.954 1.00 11.43 C ATOM 1462 O TYR A 106 -0.618 10.075 -13.951 1.00 50.31 O ATOM 1463 CB TYR A 106 0.773 9.671 -10.870 1.00 62.54 C ATOM 1464 CG TYR A 106 0.886 11.181 -10.886 1.00 42.24 C ATOM 1465 CD1 TYR A 106 2.125 11.806 -10.977 1.00 20.21 C ATOM 1466 CD2 TYR A 106 -0.245 11.982 -10.788 1.00 14.04 C ATOM 1467 CE1 TYR A 106 2.230 13.184 -10.972 1.00 44.01 C ATOM 1468 CE2 TYR A 106 -0.145 13.359 -10.786 1.00 0.31 C ATOM 1469 CZ TYR A 106 1.095 13.953 -10.878 1.00 42.44 C ATOM 1470 OH TYR A 106 1.198 15.334 -10.865 1.00 32.44 O ATOM 0 H TYR A 106 1.752 10.057 -13.706 1.00 0.33 H new ATOM 0 HA TYR A 106 0.667 7.912 -12.074 1.00 63.21 H new ATOM 0 HB2 TYR A 106 -0.108 9.398 -10.289 1.00 62.54 H new ATOM 0 HB3 TYR A 106 1.638 9.267 -10.345 1.00 62.54 H new ATOM 0 HD1 TYR A 106 3.019 11.205 -11.053 1.00 20.21 H new ATOM 0 HD2 TYR A 106 -1.218 11.520 -10.712 1.00 14.04 H new ATOM 0 HE1 TYR A 106 3.200 13.654 -11.042 1.00 44.01 H new ATOM 0 HE2 TYR A 106 -1.034 13.968 -10.713 1.00 0.31 H new ATOM 0 HH TYR A 106 0.303 15.728 -10.795 1.00 32.44 H new ATOM 1480 N GLY A 107 -1.715 8.818 -12.438 1.00 73.13 N ATOM 1481 CA GLY A 107 -3.011 9.059 -13.025 1.00 74.52 C ATOM 1482 C GLY A 107 -3.435 7.912 -13.907 1.00 50.34 C ATOM 1483 O GLY A 107 -3.188 6.750 -13.584 1.00 42.21 O ATOM 0 H GLY A 107 -1.728 8.219 -11.613 1.00 73.13 H new ATOM 0 HA2 GLY A 107 -3.748 9.206 -12.236 1.00 74.52 H new ATOM 0 HA3 GLY A 107 -2.983 9.979 -13.609 1.00 74.52 H new ATOM 1487 N HIS A 108 -4.059 8.232 -15.022 1.00 51.33 N ATOM 1488 CA HIS A 108 -4.494 7.227 -15.981 1.00 4.15 C ATOM 1489 C HIS A 108 -3.304 6.744 -16.780 1.00 2.41 C ATOM 1490 O HIS A 108 -3.108 5.518 -16.900 1.00 11.22 O ATOM 1491 CB HIS A 108 -5.588 7.786 -16.905 1.00 2.24 C ATOM 1492 CG HIS A 108 -5.181 9.009 -17.663 1.00 24.33 C ATOM 1493 ND1 HIS A 108 -5.084 10.252 -17.069 1.00 22.32 N ATOM 1494 CD2 HIS A 108 -4.827 9.182 -18.956 1.00 64.33 C ATOM 1495 CE1 HIS A 108 -4.687 11.128 -17.962 1.00 3.42 C ATOM 1496 NE2 HIS A 108 -4.526 10.511 -19.109 1.00 45.14 N ATOM 1497 OXT HIS A 108 -2.526 7.597 -17.238 1.00 2.41 O ATOM 0 H HIS A 108 -4.280 9.190 -15.292 1.00 51.33 H new ATOM 0 HA HIS A 108 -4.923 6.383 -15.441 1.00 4.15 H new ATOM 0 HB2 HIS A 108 -5.879 7.012 -17.615 1.00 2.24 H new ATOM 0 HB3 HIS A 108 -6.469 8.019 -16.307 1.00 2.24 H new ATOM 0 HD2 HIS A 108 -4.789 8.421 -19.721 1.00 64.33 H new ATOM 0 HE1 HIS A 108 -4.521 12.180 -17.783 1.00 3.42 H new ATOM 0 HE2 HIS A 108 -4.224 10.951 -19.978 1.00 45.14 H new TER 1505 HIS A 108 HETATM 1506 ZN ZN A 109 -2.530 3.304 -0.616 1.00 34.14 ZN HETATM 1507 ZN ZN A 110 -6.763 7.420 -0.963 1.00 74.21 ZN HETATM 1508 ZN ZN A 111 11.891 0.843 -5.149 1.00 43.31 ZN