USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 372 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 84 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.65 K(o=1.7,f=-8.8!) USER MOD Set 2.2: A 89 HIS : no HD1:sc= 0 X(o=1.7,f=1.7) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 159:sc= 0.331 (180deg=-0.181!) USER MOD Single : A 85 TYR OH : rot 4:sc= 0.128 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot -179:sc= 0.0713 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.221 USER MOD Single : A 97 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0546) USER MOD Single : A 100 ASN : amide:sc= -0.157 K(o=-0.16,f=-1.2) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 88:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.773 7.006 9.586 1.00 1.00 N ATOM 2 CA ALA A 79 0.231 6.255 8.785 1.00 1.00 C ATOM 3 C ALA A 79 0.560 6.972 7.476 1.00 1.00 C ATOM 4 O ALA A 79 -0.258 7.715 6.950 1.00 1.00 O ATOM 5 CB ALA A 79 -0.306 4.845 8.488 1.00 1.00 C ATOM 0 HA ALA A 79 1.151 6.190 9.366 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.428 4.292 7.901 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.490 4.321 9.426 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.237 4.921 7.926 1.00 1.00 H new ATOM 11 N ARG A 80 1.742 6.716 6.910 1.00 1.00 N ATOM 12 CA ARG A 80 2.216 7.199 5.596 1.00 1.00 C ATOM 13 C ARG A 80 1.470 6.566 4.401 1.00 1.00 C ATOM 14 O ARG A 80 2.062 5.918 3.539 1.00 1.00 O ATOM 15 CB ARG A 80 3.747 7.033 5.531 1.00 1.00 C ATOM 16 CG ARG A 80 4.421 8.017 6.501 1.00 1.00 C ATOM 17 CD ARG A 80 4.278 9.474 6.038 1.00 1.00 C ATOM 18 NE ARG A 80 3.356 10.257 6.892 1.00 1.00 N ATOM 19 CZ ARG A 80 3.685 10.963 7.960 1.00 1.00 C ATOM 20 NH1 ARG A 80 4.880 10.982 8.457 1.00 1.00 N ATOM 21 NH2 ARG A 80 2.822 11.721 8.562 1.00 1.00 N ATOM 0 H ARG A 80 2.438 6.134 7.376 1.00 1.00 H new ATOM 0 HA ARG A 80 1.978 8.259 5.504 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.022 6.010 5.788 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.098 7.212 4.515 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.981 7.907 7.492 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.478 7.768 6.593 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.259 9.949 6.039 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.917 9.490 5.010 1.00 1.00 H new ATOM 0 HE ARG A 80 2.370 10.251 6.630 1.00 1.00 H new ATOM 0 HH11 ARG A 80 5.622 10.434 8.022 1.00 1.00 H new ATOM 0 HH12 ARG A 80 5.080 11.545 9.284 1.00 1.00 H new ATOM 0 HH21 ARG A 80 1.866 11.782 8.213 1.00 1.00 H new ATOM 0 HH22 ARG A 80 3.100 12.256 9.385 1.00 1.00 H new ATOM 35 N LYS A 81 0.145 6.742 4.373 1.00 1.00 N ATOM 36 CA LYS A 81 -0.797 6.359 3.321 1.00 1.00 C ATOM 37 C LYS A 81 -0.346 6.925 1.980 1.00 1.00 C ATOM 38 O LYS A 81 -0.085 8.118 1.825 1.00 1.00 O ATOM 39 CB LYS A 81 -2.194 6.901 3.669 1.00 1.00 C ATOM 40 CG LYS A 81 -2.855 6.226 4.885 1.00 1.00 C ATOM 41 CD LYS A 81 -3.954 7.130 5.462 1.00 1.00 C ATOM 42 CE LYS A 81 -4.756 6.397 6.546 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.825 7.267 7.111 1.00 1.00 N ATOM 0 H LYS A 81 -0.334 7.194 5.152 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.832 5.272 3.249 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.117 7.971 3.860 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.844 6.778 2.803 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.281 5.267 4.591 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.105 6.021 5.649 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.506 8.030 5.882 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.623 7.450 4.663 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.202 5.496 6.124 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -4.085 6.077 7.344 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -6.349 6.743 7.841 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -5.395 8.114 7.534 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.478 7.552 6.353 1.00 1.00 H new ATOM 57 N VAL A 82 -0.280 6.023 1.021 1.00 1.00 N ATOM 58 CA VAL A 82 -0.042 6.331 -0.388 1.00 1.00 C ATOM 59 C VAL A 82 -1.273 6.982 -1.008 1.00 1.00 C ATOM 60 O VAL A 82 -2.393 6.496 -0.856 1.00 1.00 O ATOM 61 CB VAL A 82 0.296 5.052 -1.172 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.455 5.310 -2.680 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.561 4.399 -0.616 1.00 1.00 C ATOM 0 H VAL A 82 -0.393 5.025 1.199 1.00 1.00 H new ATOM 0 HA VAL A 82 0.800 7.021 -0.441 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.548 4.373 -1.045 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.693 4.374 -3.186 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.475 5.713 -3.080 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.260 6.026 -2.844 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.784 3.496 -1.184 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.396 5.095 -0.699 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.407 4.140 0.432 1.00 1.00 H new ATOM 73 N LYS A 83 -1.058 8.056 -1.761 1.00 1.00 N ATOM 74 CA LYS A 83 -2.047 8.666 -2.632 1.00 1.00 C ATOM 75 C LYS A 83 -1.621 8.353 -4.054 1.00 1.00 C ATOM 76 O LYS A 83 -0.493 8.647 -4.456 1.00 1.00 O ATOM 77 CB LYS A 83 -2.161 10.186 -2.454 1.00 1.00 C ATOM 78 CG LYS A 83 -3.320 10.569 -1.528 1.00 1.00 C ATOM 79 CD LYS A 83 -3.332 12.090 -1.346 1.00 1.00 C ATOM 80 CE LYS A 83 -4.621 12.593 -0.698 1.00 1.00 C ATOM 81 NZ LYS A 83 -4.413 13.911 -0.064 1.00 1.00 N ATOM 0 H LYS A 83 -0.160 8.539 -1.780 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.030 8.263 -2.387 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.228 10.575 -2.047 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.304 10.656 -3.427 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.267 10.233 -1.951 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.209 10.075 -0.563 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.481 12.386 -0.732 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.206 12.570 -2.317 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.406 12.667 -1.450 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -4.961 11.876 0.049 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -5.329 14.390 0.050 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -3.972 13.782 0.869 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -3.792 14.491 -0.664 1.00 1.00 H new ATOM 95 N GLN A 84 -2.501 7.690 -4.792 1.00 1.00 N ATOM 96 CA GLN A 84 -2.331 7.560 -6.218 1.00 1.00 C ATOM 97 C GLN A 84 -2.940 8.842 -6.778 1.00 1.00 C ATOM 98 O GLN A 84 -3.957 9.330 -6.285 1.00 1.00 O ATOM 99 CB GLN A 84 -2.998 6.279 -6.764 1.00 1.00 C ATOM 100 CG GLN A 84 -3.698 6.428 -8.118 1.00 1.00 C ATOM 101 CD GLN A 84 -4.220 5.083 -8.620 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.403 4.781 -8.552 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.364 4.211 -9.119 1.00 1.00 N ATOM 0 H GLN A 84 -3.336 7.237 -4.420 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.288 7.449 -6.513 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.238 5.503 -6.851 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.728 5.930 -6.033 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.526 7.131 -8.027 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.003 6.846 -8.846 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.374 4.447 -9.183 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.693 3.301 -9.441 1.00 1.00 H new ATOM 112 N TYR A 85 -2.338 9.357 -7.833 1.00 1.00 N ATOM 113 CA TYR A 85 -2.831 10.514 -8.567 1.00 1.00 C ATOM 114 C TYR A 85 -2.906 10.132 -10.042 1.00 1.00 C ATOM 115 O TYR A 85 -2.005 9.466 -10.541 1.00 1.00 O ATOM 116 CB TYR A 85 -1.883 11.703 -8.346 1.00 1.00 C ATOM 117 CG TYR A 85 -1.661 12.120 -6.904 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.562 13.015 -6.303 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.531 11.672 -6.192 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.325 13.500 -5.003 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.287 12.151 -4.891 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.173 13.083 -4.302 1.00 1.00 C ATOM 123 OH TYR A 85 -0.925 13.567 -3.056 1.00 1.00 O ATOM 0 H TYR A 85 -1.472 8.976 -8.215 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.821 10.810 -8.219 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.916 11.457 -8.785 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.274 12.560 -8.895 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.442 13.333 -6.842 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.147 10.963 -6.643 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.021 14.187 -4.545 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.577 11.807 -4.342 1.00 1.00 H new ATOM 0 HH TYR A 85 -1.669 14.138 -2.773 1.00 1.00 H new ATOM 133 N LYS A 86 -3.955 10.559 -10.748 1.00 1.00 N ATOM 134 CA LYS A 86 -4.144 10.322 -12.188 1.00 1.00 C ATOM 135 C LYS A 86 -4.512 11.638 -12.863 1.00 1.00 C ATOM 136 O LYS A 86 -5.278 12.412 -12.303 1.00 1.00 O ATOM 137 CB LYS A 86 -5.231 9.246 -12.373 1.00 1.00 C ATOM 138 CG LYS A 86 -5.611 9.025 -13.847 1.00 1.00 C ATOM 139 CD LYS A 86 -6.454 7.753 -14.008 1.00 1.00 C ATOM 140 CE LYS A 86 -6.736 7.480 -15.494 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.598 6.277 -15.682 1.00 1.00 N ATOM 0 H LYS A 86 -4.717 11.092 -10.328 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.228 9.957 -12.653 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.880 8.305 -11.949 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.120 9.536 -11.813 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.169 9.885 -14.216 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.708 8.947 -14.452 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.930 6.904 -13.569 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.394 7.862 -13.467 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.223 8.349 -15.937 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.793 7.338 -16.023 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.766 6.125 -16.697 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.123 5.443 -15.281 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.507 6.423 -15.199 1.00 1.00 H new ATOM 155 N ASN A 87 -3.973 11.888 -14.051 1.00 1.00 N ATOM 156 CA ASN A 87 -4.150 13.160 -14.753 1.00 1.00 C ATOM 157 C ASN A 87 -5.134 13.049 -15.944 1.00 1.00 C ATOM 158 O ASN A 87 -4.772 12.461 -16.967 1.00 1.00 O ATOM 159 CB ASN A 87 -2.759 13.642 -15.171 1.00 1.00 C ATOM 160 CG ASN A 87 -2.761 15.033 -15.768 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.723 15.496 -16.362 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.690 15.763 -15.601 1.00 1.00 N ATOM 0 H ASN A 87 -3.399 11.214 -14.558 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.613 13.894 -14.093 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.101 13.628 -14.302 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.343 12.943 -15.897 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.660 16.715 -15.966 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.884 15.381 -15.106 1.00 1.00 H new ATOM 169 N PRO A 88 -6.344 13.643 -15.864 1.00 1.00 N ATOM 170 CA PRO A 88 -7.325 13.670 -16.959 1.00 1.00 C ATOM 171 C PRO A 88 -6.808 14.194 -18.312 1.00 1.00 C ATOM 172 O PRO A 88 -7.337 13.820 -19.363 1.00 1.00 O ATOM 173 CB PRO A 88 -8.465 14.568 -16.454 1.00 1.00 C ATOM 174 CG PRO A 88 -8.388 14.449 -14.933 1.00 1.00 C ATOM 175 CD PRO A 88 -6.893 14.308 -14.687 1.00 1.00 C ATOM 0 HA PRO A 88 -7.620 12.644 -17.180 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.334 15.600 -16.780 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.432 14.235 -16.831 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.800 15.328 -14.436 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.943 13.586 -14.565 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.430 15.284 -14.540 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.701 13.725 -13.786 1.00 1.00 H new ATOM 183 N HIS A 89 -5.781 15.057 -18.306 1.00 1.00 N ATOM 184 CA HIS A 89 -5.244 15.737 -19.499 1.00 1.00 C ATOM 185 C HIS A 89 -4.161 14.941 -20.245 1.00 1.00 C ATOM 186 O HIS A 89 -3.884 15.241 -21.409 1.00 1.00 O ATOM 187 CB HIS A 89 -4.715 17.123 -19.090 1.00 1.00 C ATOM 188 CG HIS A 89 -5.741 17.956 -18.360 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.793 18.643 -18.940 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.814 18.134 -17.005 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.489 19.243 -17.955 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.915 18.946 -16.772 1.00 1.00 N ATOM 0 H HIS A 89 -5.287 15.309 -17.450 1.00 1.00 H new ATOM 0 HA HIS A 89 -6.067 15.831 -20.208 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.838 16.998 -18.454 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.389 17.658 -19.982 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.146 17.723 -16.263 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.364 19.861 -18.091 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.236 19.265 -15.858 1.00 1.00 H new ATOM 201 N THR A 90 -3.555 13.932 -19.603 1.00 1.00 N ATOM 202 CA THR A 90 -2.416 13.160 -20.152 1.00 1.00 C ATOM 203 C THR A 90 -2.602 11.641 -20.085 1.00 1.00 C ATOM 204 O THR A 90 -1.974 10.917 -20.860 1.00 1.00 O ATOM 205 CB THR A 90 -1.115 13.505 -19.414 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.207 13.038 -18.090 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.845 15.005 -19.319 1.00 1.00 C ATOM 0 H THR A 90 -3.841 13.620 -18.675 1.00 1.00 H new ATOM 0 HA THR A 90 -2.366 13.448 -21.202 1.00 1.00 H new ATOM 0 HB THR A 90 -0.311 13.040 -19.985 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.386 13.266 -17.605 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.090 15.173 -18.785 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.771 15.426 -20.322 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.661 15.488 -18.782 1.00 1.00 H new ATOM 215 N GLY A 91 -3.460 11.143 -19.186 1.00 1.00 N ATOM 216 CA GLY A 91 -3.617 9.713 -18.906 1.00 1.00 C ATOM 217 C GLY A 91 -2.469 9.097 -18.087 1.00 1.00 C ATOM 218 O GLY A 91 -2.422 7.873 -17.939 1.00 1.00 O ATOM 0 H GLY A 91 -4.074 11.733 -18.624 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.553 9.561 -18.369 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.701 9.177 -19.851 1.00 1.00 H new ATOM 222 N GLU A 92 -1.543 9.906 -17.553 1.00 1.00 N ATOM 223 CA GLU A 92 -0.508 9.462 -16.637 1.00 1.00 C ATOM 224 C GLU A 92 -1.076 9.285 -15.236 1.00 1.00 C ATOM 225 O GLU A 92 -2.054 9.911 -14.824 1.00 1.00 O ATOM 226 CB GLU A 92 0.665 10.454 -16.574 1.00 1.00 C ATOM 227 CG GLU A 92 1.621 10.296 -17.752 1.00 1.00 C ATOM 228 CD GLU A 92 2.627 9.145 -17.531 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.231 7.955 -17.606 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.826 9.423 -17.281 1.00 1.00 O ATOM 0 H GLU A 92 -1.500 10.905 -17.756 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.139 8.508 -17.014 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.276 11.472 -16.559 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.212 10.307 -15.643 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.049 10.108 -18.660 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.165 11.228 -17.905 1.00 1.00 H new ATOM 237 N VAL A 93 -0.387 8.441 -14.486 1.00 1.00 N ATOM 238 CA VAL A 93 -0.658 8.079 -13.099 1.00 1.00 C ATOM 239 C VAL A 93 0.655 8.074 -12.303 1.00 1.00 C ATOM 240 O VAL A 93 1.746 7.876 -12.845 1.00 1.00 O ATOM 241 CB VAL A 93 -1.326 6.691 -13.044 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.842 6.288 -11.646 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.523 6.610 -14.006 1.00 1.00 C ATOM 0 H VAL A 93 0.432 7.956 -14.852 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.335 8.810 -12.657 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.530 6.003 -13.330 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.297 5.299 -11.697 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.010 6.268 -10.943 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.584 7.012 -11.310 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.973 5.619 -13.944 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.262 7.362 -13.731 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.183 6.791 -15.026 1.00 1.00 H new ATOM 253 N ILE A 94 0.521 8.266 -10.997 1.00 1.00 N ATOM 254 CA ILE A 94 1.576 8.268 -9.978 1.00 1.00 C ATOM 255 C ILE A 94 1.029 7.662 -8.684 1.00 1.00 C ATOM 256 O ILE A 94 -0.179 7.550 -8.495 1.00 1.00 O ATOM 257 CB ILE A 94 2.113 9.689 -9.644 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.522 10.848 -10.477 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.649 9.702 -9.716 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.883 12.216 -9.891 1.00 1.00 C ATOM 0 H ILE A 94 -0.396 8.438 -10.586 1.00 1.00 H new ATOM 0 HA ILE A 94 2.400 7.686 -10.390 1.00 1.00 H new ATOM 0 HB ILE A 94 1.769 9.885 -8.628 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.890 10.783 -11.501 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.438 10.747 -10.521 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.016 10.701 -9.481 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.053 8.989 -8.998 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.968 9.426 -10.721 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.447 13.002 -10.507 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.492 12.292 -8.876 1.00 1.00 H new ATOM 0 HD13 ILE A 94 2.967 12.329 -9.871 1.00 1.00 H new ATOM 272 N GLU A 95 1.940 7.377 -7.762 1.00 1.00 N ATOM 273 CA GLU A 95 1.714 6.930 -6.385 1.00 1.00 C ATOM 274 C GLU A 95 2.825 7.485 -5.483 1.00 1.00 C ATOM 275 O GLU A 95 4.008 7.230 -5.726 1.00 1.00 O ATOM 276 CB GLU A 95 1.776 5.402 -6.322 1.00 1.00 C ATOM 277 CG GLU A 95 0.465 4.743 -6.743 1.00 1.00 C ATOM 278 CD GLU A 95 0.621 3.216 -6.863 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.932 2.549 -5.847 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.436 2.669 -7.977 1.00 1.00 O ATOM 0 H GLU A 95 2.935 7.457 -7.970 1.00 1.00 H new ATOM 0 HA GLU A 95 0.737 7.283 -6.054 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.580 5.048 -6.967 1.00 1.00 H new ATOM 0 HB3 GLU A 95 2.023 5.094 -5.306 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.312 4.975 -6.015 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.139 5.154 -7.699 1.00 1.00 H new ATOM 287 N THR A 96 2.453 8.244 -4.452 1.00 1.00 N ATOM 288 CA THR A 96 3.402 8.879 -3.508 1.00 1.00 C ATOM 289 C THR A 96 2.778 8.948 -2.110 1.00 1.00 C ATOM 290 O THR A 96 1.554 8.933 -1.979 1.00 1.00 O ATOM 291 CB THR A 96 3.872 10.283 -3.975 1.00 1.00 C ATOM 292 OG1 THR A 96 3.220 11.317 -3.267 1.00 1.00 O ATOM 293 CG2 THR A 96 3.644 10.602 -5.464 1.00 1.00 C ATOM 0 H THR A 96 1.476 8.444 -4.238 1.00 1.00 H new ATOM 0 HA THR A 96 4.295 8.255 -3.477 1.00 1.00 H new ATOM 0 HB THR A 96 4.944 10.242 -3.781 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.542 12.186 -3.587 1.00 1.00 H new ATOM 0 HG21 THR A 96 4.008 11.606 -5.681 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.183 9.880 -6.077 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.579 10.546 -5.689 1.00 1.00 H new ATOM 301 N LYS A 97 3.583 9.028 -1.048 1.00 1.00 N ATOM 302 CA LYS A 97 3.100 9.189 0.344 1.00 1.00 C ATOM 303 C LYS A 97 3.131 10.665 0.800 1.00 1.00 C ATOM 304 O LYS A 97 2.988 10.954 1.992 1.00 1.00 O ATOM 305 CB LYS A 97 3.928 8.288 1.275 1.00 1.00 C ATOM 306 CG LYS A 97 3.979 6.808 0.844 1.00 1.00 C ATOM 307 CD LYS A 97 5.039 6.005 1.619 1.00 1.00 C ATOM 308 CE LYS A 97 5.381 4.663 0.955 1.00 1.00 C ATOM 309 NZ LYS A 97 6.142 4.834 -0.320 1.00 1.00 N ATOM 0 H LYS A 97 4.599 8.983 -1.121 1.00 1.00 H new ATOM 0 HA LYS A 97 2.055 8.881 0.390 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.946 8.675 1.326 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.514 8.347 2.282 1.00 1.00 H new ATOM 0 HG2 LYS A 97 3.000 6.354 0.998 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.193 6.751 -0.223 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.947 6.602 1.707 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.679 5.822 2.631 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.968 4.058 1.646 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.460 4.115 0.754 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.480 3.907 -0.649 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.521 5.252 -1.042 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.955 5.461 -0.157 1.00 1.00 H new ATOM 323 N GLY A 98 3.365 11.578 -0.144 1.00 1.00 N ATOM 324 CA GLY A 98 3.616 13.004 0.048 1.00 1.00 C ATOM 325 C GLY A 98 4.929 13.471 -0.598 1.00 1.00 C ATOM 326 O GLY A 98 5.550 12.757 -1.393 1.00 1.00 O ATOM 0 H GLY A 98 3.385 11.321 -1.131 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.787 13.574 -0.372 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.644 13.223 1.115 1.00 1.00 H new ATOM 330 N GLY A 99 5.347 14.681 -0.225 1.00 1.00 N ATOM 331 CA GLY A 99 6.656 15.249 -0.533 1.00 1.00 C ATOM 332 C GLY A 99 6.882 15.772 -1.960 1.00 1.00 C ATOM 333 O GLY A 99 6.100 15.560 -2.889 1.00 1.00 O ATOM 0 H GLY A 99 4.761 15.314 0.319 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.838 16.071 0.160 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.410 14.488 -0.330 1.00 1.00 H new ATOM 337 N ASN A 100 8.009 16.471 -2.110 1.00 1.00 N ATOM 338 CA ASN A 100 8.622 16.917 -3.359 1.00 1.00 C ATOM 339 C ASN A 100 8.902 15.688 -4.258 1.00 1.00 C ATOM 340 O ASN A 100 9.855 14.939 -4.031 1.00 1.00 O ATOM 341 CB ASN A 100 9.877 17.726 -2.948 1.00 1.00 C ATOM 342 CG ASN A 100 10.961 17.929 -3.995 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.781 17.747 -5.193 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.128 18.334 -3.541 1.00 1.00 N ATOM 0 H ASN A 100 8.556 16.761 -1.300 1.00 1.00 H new ATOM 0 HA ASN A 100 7.983 17.562 -3.962 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.547 18.709 -2.612 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.329 17.230 -2.089 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.898 18.501 -4.189 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.263 18.481 -2.541 1.00 1.00 H new ATOM 351 N HIS A 101 8.023 15.450 -5.246 1.00 1.00 N ATOM 352 CA HIS A 101 8.124 14.364 -6.236 1.00 1.00 C ATOM 353 C HIS A 101 7.932 14.933 -7.654 1.00 1.00 C ATOM 354 O HIS A 101 6.959 15.645 -7.882 1.00 1.00 O ATOM 355 CB HIS A 101 7.116 13.262 -5.859 1.00 1.00 C ATOM 356 CG HIS A 101 7.318 11.972 -6.618 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.303 11.024 -6.380 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.558 11.527 -7.665 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.146 10.029 -7.276 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.094 10.314 -8.070 1.00 1.00 N ATOM 0 H HIS A 101 7.194 16.028 -5.382 1.00 1.00 H new ATOM 0 HA HIS A 101 9.114 13.907 -6.231 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.193 13.061 -4.790 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.106 13.627 -6.043 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.702 12.026 -8.095 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.763 9.146 -7.347 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.751 9.736 -8.837 1.00 1.00 H new ATOM 369 N LYS A 102 8.816 14.606 -8.611 1.00 1.00 N ATOM 370 CA LYS A 102 8.897 15.256 -9.945 1.00 1.00 C ATOM 371 C LYS A 102 7.560 15.427 -10.679 1.00 1.00 C ATOM 372 O LYS A 102 7.092 16.553 -10.800 1.00 1.00 O ATOM 373 CB LYS A 102 9.973 14.554 -10.802 1.00 1.00 C ATOM 374 CG LYS A 102 10.389 15.405 -12.017 1.00 1.00 C ATOM 375 CD LYS A 102 11.277 16.625 -11.700 1.00 1.00 C ATOM 376 CE LYS A 102 12.633 16.296 -11.051 1.00 1.00 C ATOM 377 NZ LYS A 102 13.536 15.543 -11.965 1.00 1.00 N ATOM 0 H LYS A 102 9.511 13.870 -8.484 1.00 1.00 H new ATOM 0 HA LYS A 102 9.200 16.288 -9.766 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.849 14.348 -10.187 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.592 13.593 -11.146 1.00 1.00 H new ATOM 0 HG2 LYS A 102 10.919 14.765 -12.722 1.00 1.00 H new ATOM 0 HG3 LYS A 102 9.487 15.755 -12.520 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.458 17.173 -12.625 1.00 1.00 H new ATOM 0 HD3 LYS A 102 10.727 17.292 -11.037 1.00 1.00 H new ATOM 0 HE2 LYS A 102 13.120 17.222 -10.746 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.467 15.711 -10.147 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.435 15.346 -11.480 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.086 14.646 -12.236 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 13.719 16.110 -12.817 1.00 1.00 H new ATOM 391 N THR A 103 6.905 14.344 -11.104 1.00 1.00 N ATOM 392 CA THR A 103 5.663 14.423 -11.916 1.00 1.00 C ATOM 393 C THR A 103 4.542 15.161 -11.182 1.00 1.00 C ATOM 394 O THR A 103 3.865 16.012 -11.759 1.00 1.00 O ATOM 395 CB THR A 103 5.178 13.028 -12.348 1.00 1.00 C ATOM 396 OG1 THR A 103 6.241 12.346 -12.981 1.00 1.00 O ATOM 397 CG2 THR A 103 4.006 13.139 -13.321 1.00 1.00 C ATOM 0 H THR A 103 7.207 13.391 -10.904 1.00 1.00 H new ATOM 0 HA THR A 103 5.917 14.995 -12.809 1.00 1.00 H new ATOM 0 HB THR A 103 4.848 12.482 -11.464 1.00 1.00 H new ATOM 0 HG1 THR A 103 5.940 11.455 -13.258 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.680 12.141 -13.613 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.181 13.664 -12.839 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.319 13.692 -14.207 1.00 1.00 H new ATOM 405 N LEU A 104 4.404 14.896 -9.879 1.00 1.00 N ATOM 406 CA LEU A 104 3.424 15.544 -9.006 1.00 1.00 C ATOM 407 C LEU A 104 3.623 17.074 -8.969 1.00 1.00 C ATOM 408 O LEU A 104 2.652 17.826 -9.038 1.00 1.00 O ATOM 409 CB LEU A 104 3.537 14.874 -7.615 1.00 1.00 C ATOM 410 CG LEU A 104 2.523 15.324 -6.550 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.086 15.057 -6.993 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.770 14.570 -5.245 1.00 1.00 C ATOM 0 H LEU A 104 4.983 14.211 -9.393 1.00 1.00 H new ATOM 0 HA LEU A 104 2.411 15.409 -9.385 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.437 13.797 -7.747 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.540 15.057 -7.229 1.00 1.00 H new ATOM 0 HG LEU A 104 2.657 16.396 -6.407 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.398 15.388 -6.215 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.882 15.603 -7.914 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.951 13.989 -7.166 1.00 1.00 H new ATOM 0 HD21 LEU A 104 2.048 14.894 -4.495 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.659 13.499 -5.417 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.779 14.778 -4.890 1.00 1.00 H new ATOM 424 N LYS A 105 4.881 17.544 -8.947 1.00 1.00 N ATOM 425 CA LYS A 105 5.220 18.977 -9.016 1.00 1.00 C ATOM 426 C LYS A 105 4.916 19.603 -10.378 1.00 1.00 C ATOM 427 O LYS A 105 4.506 20.762 -10.420 1.00 1.00 O ATOM 428 CB LYS A 105 6.698 19.197 -8.629 1.00 1.00 C ATOM 429 CG LYS A 105 6.996 19.048 -7.122 1.00 1.00 C ATOM 430 CD LYS A 105 6.301 20.070 -6.199 1.00 1.00 C ATOM 431 CE LYS A 105 6.524 21.527 -6.648 1.00 1.00 C ATOM 432 NZ LYS A 105 5.977 22.498 -5.660 1.00 1.00 N ATOM 0 H LYS A 105 5.698 16.937 -8.880 1.00 1.00 H new ATOM 0 HA LYS A 105 4.579 19.487 -8.297 1.00 1.00 H new ATOM 0 HB2 LYS A 105 7.314 18.486 -9.180 1.00 1.00 H new ATOM 0 HB3 LYS A 105 6.999 20.195 -8.949 1.00 1.00 H new ATOM 0 HG2 LYS A 105 6.703 18.046 -6.810 1.00 1.00 H new ATOM 0 HG3 LYS A 105 8.073 19.126 -6.974 1.00 1.00 H new ATOM 0 HD2 LYS A 105 5.231 19.862 -6.174 1.00 1.00 H new ATOM 0 HD3 LYS A 105 6.674 19.947 -5.182 1.00 1.00 H new ATOM 0 HE2 LYS A 105 7.591 21.707 -6.783 1.00 1.00 H new ATOM 0 HE3 LYS A 105 6.049 21.686 -7.616 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.146 23.468 -5.996 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 4.955 22.343 -5.550 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 6.448 22.363 -4.743 1.00 1.00 H new ATOM 446 N GLU A 106 5.031 18.860 -11.482 1.00 1.00 N ATOM 447 CA GLU A 106 4.688 19.389 -12.805 1.00 1.00 C ATOM 448 C GLU A 106 3.190 19.600 -12.931 1.00 1.00 C ATOM 449 O GLU A 106 2.729 20.629 -13.408 1.00 1.00 O ATOM 450 CB GLU A 106 5.109 18.458 -13.946 1.00 1.00 C ATOM 451 CG GLU A 106 6.532 17.949 -13.805 1.00 1.00 C ATOM 452 CD GLU A 106 7.046 17.344 -15.124 1.00 1.00 C ATOM 453 OE1 GLU A 106 6.833 16.133 -15.372 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.675 18.079 -15.924 1.00 1.00 O ATOM 0 H GLU A 106 5.358 17.894 -11.486 1.00 1.00 H new ATOM 0 HA GLU A 106 5.230 20.331 -12.890 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.428 17.608 -13.984 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.011 18.987 -14.894 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.184 18.767 -13.500 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.575 17.197 -13.017 1.00 1.00 H new ATOM 461 N TRP A 107 2.416 18.634 -12.447 1.00 1.00 N ATOM 462 CA TRP A 107 0.953 18.737 -12.466 1.00 1.00 C ATOM 463 C TRP A 107 0.430 19.928 -11.647 1.00 1.00 C ATOM 464 O TRP A 107 -0.511 20.609 -12.066 1.00 1.00 O ATOM 465 CB TRP A 107 0.316 17.427 -11.999 1.00 1.00 C ATOM 466 CG TRP A 107 0.555 16.195 -12.816 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.371 16.056 -13.889 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.034 14.879 -12.599 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.332 14.750 -14.335 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.534 13.971 -13.538 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.983 14.354 -11.694 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.246 12.605 -13.536 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.333 12.991 -11.733 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.708 12.113 -12.635 1.00 1.00 C ATOM 0 H TRP A 107 2.772 17.771 -12.037 1.00 1.00 H new ATOM 0 HA TRP A 107 0.661 18.921 -13.500 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.667 17.228 -10.986 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.761 17.583 -11.939 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.962 16.846 -14.328 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.834 14.408 -15.154 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.444 15.004 -10.965 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.751 11.937 -14.219 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.091 12.615 -11.062 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.962 11.063 -12.634 1.00 1.00 H new ATOM 485 N LYS A 108 1.082 20.255 -10.523 1.00 1.00 N ATOM 486 CA LYS A 108 0.790 21.485 -9.761 1.00 1.00 C ATOM 487 C LYS A 108 1.127 22.759 -10.543 1.00 1.00 C ATOM 488 O LYS A 108 0.397 23.742 -10.446 1.00 1.00 O ATOM 489 CB LYS A 108 1.568 21.508 -8.443 1.00 1.00 C ATOM 490 CG LYS A 108 1.028 20.459 -7.480 1.00 1.00 C ATOM 491 CD LYS A 108 1.702 20.642 -6.125 1.00 1.00 C ATOM 492 CE LYS A 108 1.228 19.539 -5.187 1.00 1.00 C ATOM 493 NZ LYS A 108 1.711 19.794 -3.813 1.00 1.00 N ATOM 0 H LYS A 108 1.821 19.682 -10.116 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.283 21.470 -9.569 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.625 21.322 -8.636 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.496 22.497 -7.990 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.053 20.559 -7.380 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.221 19.458 -7.865 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.786 20.604 -6.235 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.457 21.620 -5.711 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.139 19.489 -5.194 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.594 18.573 -5.535 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.381 19.035 -3.183 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.751 19.820 -3.810 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.341 20.707 -3.479 1.00 1.00 H new ATOM 507 N ALA A 109 2.210 22.749 -11.326 1.00 1.00 N ATOM 508 CA ALA A 109 2.598 23.873 -12.169 1.00 1.00 C ATOM 509 C ALA A 109 1.575 24.091 -13.296 1.00 1.00 C ATOM 510 O ALA A 109 1.115 25.208 -13.547 1.00 1.00 O ATOM 511 CB ALA A 109 3.976 23.581 -12.780 1.00 1.00 C ATOM 0 H ALA A 109 2.844 21.952 -11.390 1.00 1.00 H new ATOM 0 HA ALA A 109 2.636 24.776 -11.560 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.277 24.415 -13.413 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.707 23.448 -11.982 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.923 22.672 -13.379 1.00 1.00 H new ATOM 517 N LYS A 110 1.234 22.985 -13.968 1.00 1.00 N ATOM 518 CA LYS A 110 0.464 22.948 -15.196 1.00 1.00 C ATOM 519 C LYS A 110 -1.044 23.183 -15.008 1.00 1.00 C ATOM 520 O LYS A 110 -1.667 23.795 -15.878 1.00 1.00 O ATOM 521 CB LYS A 110 0.739 21.618 -15.912 1.00 1.00 C ATOM 522 CG LYS A 110 2.131 21.599 -16.571 1.00 1.00 C ATOM 523 CD LYS A 110 2.454 20.259 -17.249 1.00 1.00 C ATOM 524 CE LYS A 110 1.677 20.048 -18.561 1.00 1.00 C ATOM 525 NZ LYS A 110 2.248 20.832 -19.696 1.00 1.00 N ATOM 0 H LYS A 110 1.504 22.055 -13.648 1.00 1.00 H new ATOM 0 HA LYS A 110 0.794 23.787 -15.809 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.664 20.798 -15.197 1.00 1.00 H new ATOM 0 HB3 LYS A 110 -0.025 21.449 -16.671 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.188 22.398 -17.311 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.888 21.810 -15.815 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.523 20.210 -17.454 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.224 19.445 -16.562 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.683 18.988 -18.816 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.636 20.335 -18.413 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.690 20.655 -20.555 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.219 21.846 -19.467 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.233 20.541 -19.858 1.00 1.00 H new ATOM 539 N TRP A 111 -1.615 22.744 -13.876 1.00 1.00 N ATOM 540 CA TRP A 111 -3.062 22.830 -13.587 1.00 1.00 C ATOM 541 C TRP A 111 -3.389 23.327 -12.167 1.00 1.00 C ATOM 542 O TRP A 111 -4.179 24.266 -12.035 1.00 1.00 O ATOM 543 CB TRP A 111 -3.737 21.478 -13.868 1.00 1.00 C ATOM 544 CG TRP A 111 -3.574 20.965 -15.272 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.300 21.347 -16.345 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.583 20.024 -15.785 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.823 20.716 -17.481 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.750 19.898 -17.195 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.542 19.283 -15.196 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.927 19.073 -17.978 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.674 18.494 -15.978 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.881 18.363 -17.362 1.00 1.00 C ATOM 0 H TRP A 111 -1.080 22.312 -13.122 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.466 23.588 -14.258 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.334 20.737 -13.178 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.801 21.569 -13.652 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.128 22.040 -16.320 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.216 20.841 -18.414 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.405 19.319 -14.125 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -2.095 18.985 -19.041 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.156 17.986 -15.510 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.241 17.721 -17.949 1.00 1.00 H new ATOM 563 N GLY A 112 -2.782 22.759 -11.114 1.00 1.00 N ATOM 564 CA GLY A 112 -2.856 23.298 -9.738 1.00 1.00 C ATOM 565 C GLY A 112 -2.945 22.246 -8.624 1.00 1.00 C ATOM 566 O GLY A 112 -3.471 21.160 -8.856 1.00 1.00 O ATOM 0 H GLY A 112 -2.223 21.909 -11.188 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.977 23.917 -9.561 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.726 23.951 -9.668 1.00 1.00 H new ATOM 570 N PRO A 113 -2.493 22.544 -7.389 1.00 1.00 N ATOM 571 CA PRO A 113 -2.531 21.596 -6.266 1.00 1.00 C ATOM 572 C PRO A 113 -3.943 21.152 -5.861 1.00 1.00 C ATOM 573 O PRO A 113 -4.138 19.997 -5.495 1.00 1.00 O ATOM 574 CB PRO A 113 -1.798 22.282 -5.110 1.00 1.00 C ATOM 575 CG PRO A 113 -1.842 23.767 -5.459 1.00 1.00 C ATOM 576 CD PRO A 113 -1.853 23.790 -6.983 1.00 1.00 C ATOM 0 HA PRO A 113 -2.049 20.664 -6.562 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.287 22.084 -4.156 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.772 21.925 -5.023 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.729 24.247 -5.047 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -0.978 24.297 -5.058 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.403 24.653 -7.358 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.841 23.859 -7.381 1.00 1.00 H new ATOM 584 N GLU A 114 -4.940 22.031 -5.988 1.00 1.00 N ATOM 585 CA GLU A 114 -6.347 21.718 -5.692 1.00 1.00 C ATOM 586 C GLU A 114 -6.874 20.630 -6.628 1.00 1.00 C ATOM 587 O GLU A 114 -7.484 19.648 -6.208 1.00 1.00 O ATOM 588 CB GLU A 114 -7.217 22.963 -5.886 1.00 1.00 C ATOM 589 CG GLU A 114 -6.647 24.225 -5.238 1.00 1.00 C ATOM 590 CD GLU A 114 -7.670 25.379 -5.265 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.715 26.137 -6.267 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.440 25.537 -4.285 1.00 1.00 O ATOM 0 H GLU A 114 -4.796 22.991 -6.302 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.395 21.373 -4.659 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.346 23.141 -6.954 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.207 22.770 -5.473 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.364 24.011 -4.207 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.740 24.528 -5.762 1.00 1.00 H new ATOM 599 N ALA A 115 -6.580 20.822 -7.916 1.00 1.00 N ATOM 600 CA ALA A 115 -6.906 19.900 -8.995 1.00 1.00 C ATOM 601 C ALA A 115 -6.267 18.537 -8.730 1.00 1.00 C ATOM 602 O ALA A 115 -6.932 17.507 -8.659 1.00 1.00 O ATOM 603 CB ALA A 115 -6.382 20.485 -10.311 1.00 1.00 C ATOM 0 H ALA A 115 -6.091 21.655 -8.243 1.00 1.00 H new ATOM 0 HA ALA A 115 -7.986 19.765 -9.056 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.618 19.806 -11.130 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.853 21.451 -10.493 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.302 20.615 -10.247 1.00 1.00 H new ATOM 609 N VAL A 116 -4.954 18.581 -8.503 1.00 1.00 N ATOM 610 CA VAL A 116 -4.085 17.437 -8.300 1.00 1.00 C ATOM 611 C VAL A 116 -4.552 16.569 -7.130 1.00 1.00 C ATOM 612 O VAL A 116 -4.716 15.361 -7.286 1.00 1.00 O ATOM 613 CB VAL A 116 -2.648 17.957 -8.147 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.653 16.953 -7.568 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.147 18.400 -9.526 1.00 1.00 C ATOM 0 H VAL A 116 -4.448 19.465 -8.455 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.122 16.771 -9.162 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.697 18.775 -7.429 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.668 17.415 -7.500 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -1.980 16.648 -6.574 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.599 16.079 -8.216 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.127 18.773 -9.440 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.166 17.552 -10.210 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.791 19.191 -9.910 1.00 1.00 H new ATOM 625 N GLU A 117 -4.849 17.179 -5.980 1.00 1.00 N ATOM 626 CA GLU A 117 -5.418 16.476 -4.824 1.00 1.00 C ATOM 627 C GLU A 117 -6.838 15.950 -5.097 1.00 1.00 C ATOM 628 O GLU A 117 -7.193 14.862 -4.636 1.00 1.00 O ATOM 629 CB GLU A 117 -5.475 17.428 -3.620 1.00 1.00 C ATOM 630 CG GLU A 117 -4.111 17.632 -2.951 1.00 1.00 C ATOM 631 CD GLU A 117 -3.854 16.506 -1.917 1.00 1.00 C ATOM 632 OE1 GLU A 117 -3.422 15.387 -2.286 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.183 16.683 -0.719 1.00 1.00 O ATOM 0 H GLU A 117 -4.702 18.176 -5.822 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.772 15.622 -4.620 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -5.862 18.394 -3.946 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.178 17.034 -2.886 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.323 17.632 -3.705 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -4.080 18.604 -2.458 1.00 1.00 H new ATOM 640 N SER A 118 -7.649 16.690 -5.859 1.00 1.00 N ATOM 641 CA SER A 118 -9.022 16.281 -6.203 1.00 1.00 C ATOM 642 C SER A 118 -9.060 15.048 -7.115 1.00 1.00 C ATOM 643 O SER A 118 -9.987 14.237 -7.020 1.00 1.00 O ATOM 644 CB SER A 118 -9.816 17.415 -6.868 1.00 1.00 C ATOM 645 OG SER A 118 -9.929 18.536 -6.007 1.00 1.00 O ATOM 0 H SER A 118 -7.376 17.589 -6.256 1.00 1.00 H new ATOM 0 HA SER A 118 -9.489 16.027 -5.252 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.324 17.713 -7.794 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.810 17.058 -7.136 1.00 1.00 H new ATOM 0 HG SER A 118 -9.153 19.122 -6.129 1.00 1.00 H new ATOM 651 N TRP A 119 -8.043 14.871 -7.963 1.00 1.00 N ATOM 652 CA TRP A 119 -7.863 13.678 -8.795 1.00 1.00 C ATOM 653 C TRP A 119 -7.363 12.443 -8.014 1.00 1.00 C ATOM 654 O TRP A 119 -7.305 11.353 -8.589 1.00 1.00 O ATOM 655 CB TRP A 119 -6.862 13.961 -9.923 1.00 1.00 C ATOM 656 CG TRP A 119 -7.043 15.170 -10.802 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.204 15.810 -11.076 1.00 1.00 C ATOM 658 CD2 TRP A 119 -6.011 15.879 -11.560 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.955 16.887 -11.909 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.618 16.977 -12.240 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.623 15.693 -11.755 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.885 17.861 -13.046 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.881 16.565 -12.578 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.507 17.649 -13.216 1.00 1.00 C ATOM 0 H TRP A 119 -7.308 15.566 -8.093 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.853 13.447 -9.188 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.874 14.035 -9.469 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.850 13.086 -10.573 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.176 15.524 -10.702 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.671 17.534 -12.238 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.123 14.870 -11.266 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.374 18.694 -13.529 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.823 16.398 -12.719 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.929 18.318 -13.836 1.00 1.00 H new ATOM 675 N ALA A 120 -6.945 12.579 -6.746 1.00 1.00 N ATOM 676 CA ALA A 120 -6.310 11.506 -6.005 1.00 1.00 C ATOM 677 C ALA A 120 -7.251 10.356 -5.606 1.00 1.00 C ATOM 678 O ALA A 120 -8.483 10.419 -5.643 1.00 1.00 O ATOM 679 CB ALA A 120 -5.573 12.051 -4.773 1.00 1.00 C ATOM 0 H ALA A 120 -7.044 13.444 -6.214 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.592 11.068 -6.699 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.105 11.227 -4.235 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.807 12.758 -5.091 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.283 12.556 -4.118 1.00 1.00 H new ATOM 685 N THR A 121 -6.574 9.316 -5.152 1.00 1.00 N ATOM 686 CA THR A 121 -7.046 7.999 -4.713 1.00 1.00 C ATOM 687 C THR A 121 -6.204 7.580 -3.515 1.00 1.00 C ATOM 688 O THR A 121 -4.999 7.796 -3.517 1.00 1.00 O ATOM 689 CB THR A 121 -6.825 6.993 -5.845 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.487 7.387 -7.033 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.348 5.615 -5.449 1.00 1.00 C ATOM 0 H THR A 121 -5.559 9.374 -5.070 1.00 1.00 H new ATOM 0 HA THR A 121 -8.103 8.035 -4.451 1.00 1.00 H new ATOM 0 HB THR A 121 -5.751 6.956 -6.025 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.323 6.723 -7.735 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.182 4.914 -6.267 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.821 5.267 -4.560 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.415 5.678 -5.237 1.00 1.00 H new ATOM 699 N LEU A 122 -6.805 6.952 -2.511 1.00 1.00 N ATOM 700 CA LEU A 122 -6.137 6.584 -1.259 1.00 1.00 C ATOM 701 C LEU A 122 -5.859 5.079 -1.243 1.00 1.00 C ATOM 702 O LEU A 122 -6.771 4.260 -1.370 1.00 1.00 O ATOM 703 CB LEU A 122 -7.005 7.070 -0.084 1.00 1.00 C ATOM 704 CG LEU A 122 -6.225 7.296 1.224 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.163 7.892 2.276 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.602 6.022 1.794 1.00 1.00 C ATOM 0 H LEU A 122 -7.787 6.678 -2.540 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.165 7.068 -1.166 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.493 8.002 -0.369 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.793 6.339 0.098 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.407 7.975 0.982 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.614 8.053 3.204 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.555 8.843 1.916 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -7.989 7.205 2.458 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -5.069 6.258 2.715 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.387 5.296 2.005 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.905 5.602 1.069 1.00 1.00 H new ATOM 718 N LEU A 123 -4.579 4.737 -1.103 1.00 1.00 N ATOM 719 CA LEU A 123 -4.031 3.385 -1.170 1.00 1.00 C ATOM 720 C LEU A 123 -3.335 3.009 0.148 1.00 1.00 C ATOM 721 O LEU A 123 -2.420 3.685 0.618 1.00 1.00 O ATOM 722 CB LEU A 123 -3.068 3.310 -2.373 1.00 1.00 C ATOM 723 CG LEU A 123 -3.719 3.614 -3.730 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.656 3.456 -4.813 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.873 2.667 -4.066 1.00 1.00 C ATOM 0 H LEU A 123 -3.857 5.436 -0.930 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.834 2.661 -1.311 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.250 4.012 -2.212 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.630 2.313 -2.410 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.122 4.626 -3.680 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.096 3.667 -5.788 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.839 4.152 -4.625 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.273 2.435 -4.801 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.291 2.933 -5.037 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.505 1.642 -4.099 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.646 2.751 -3.302 1.00 1.00 H new