USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -3.05 X(o=-3,f=-3) USER MOD Single : A 31 ASN : amide:sc= -0.28 K(o=-0.28,f=-5.4!) USER MOD Single : A 33 SER OG : rot 100:sc= 0.911 USER MOD Single : A 35 LYS NZ :NH3+ 170:sc= -0.039 (180deg=-0.184) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 150:sc= -1.79 (180deg=-3.19!) USER MOD Single : A 48 HIS : no HD1:sc= -0.463 X(o=-0.46,f=-0.27) USER MOD Single : A 57 ASN : amide:sc= -3.3 K(o=-3.3,f=-0.31) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -2.91! K(o=-2.9!,f=-0.32) USER MOD Single : A 68 SER OG : rot 109:sc= 1.2 USER MOD Single : A 70 THR OG1 : rot 161:sc= 1.38 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N TYR A 12 -10.891 2.068 1.624 1.00 0.44 N ATOM 23 CA TYR A 12 -11.185 1.945 3.044 1.00 0.37 C ATOM 24 C TYR A 12 -10.117 1.115 3.727 1.00 0.37 C ATOM 25 O TYR A 12 -9.050 0.871 3.162 1.00 0.41 O ATOM 26 CB TYR A 12 -12.512 1.237 3.233 1.00 0.41 C ATOM 27 CG TYR A 12 -13.536 1.590 2.192 1.00 0.47 C ATOM 28 CD1 TYR A 12 -14.332 2.709 2.330 1.00 0.56 C ATOM 29 CD2 TYR A 12 -13.682 0.808 1.060 1.00 0.57 C ATOM 30 CE1 TYR A 12 -15.257 3.044 1.364 1.00 0.64 C ATOM 31 CE2 TYR A 12 -14.593 1.131 0.087 1.00 0.67 C ATOM 32 CZ TYR A 12 -15.385 2.252 0.241 1.00 0.66 C ATOM 33 OH TYR A 12 -16.299 2.588 -0.731 1.00 0.79 O ATOM 0 HA TYR A 12 -11.219 2.946 3.475 1.00 0.37 H new ATOM 0 HB2 TYR A 12 -12.345 0.160 3.216 1.00 0.41 H new ATOM 0 HB3 TYR A 12 -12.908 1.483 4.218 1.00 0.41 H new ATOM 0 HD1 TYR A 12 -14.229 3.331 3.207 1.00 0.56 H new ATOM 0 HD2 TYR A 12 -13.068 -0.072 0.940 1.00 0.57 H new ATOM 0 HE1 TYR A 12 -15.877 3.920 1.485 1.00 0.64 H new ATOM 0 HE2 TYR A 12 -14.690 0.513 -0.793 1.00 0.67 H new ATOM 0 HH TYR A 12 -16.263 1.929 -1.455 1.00 0.79 H new ATOM 43 N ARG A 13 -10.428 0.669 4.933 1.00 0.38 N ATOM 44 CA ARG A 13 -9.634 -0.333 5.616 1.00 0.40 C ATOM 45 C ARG A 13 -10.459 -0.969 6.722 1.00 0.54 C ATOM 46 O ARG A 13 -11.296 -0.308 7.330 1.00 0.76 O ATOM 47 CB ARG A 13 -8.375 0.270 6.214 1.00 0.49 C ATOM 48 CG ARG A 13 -7.497 -0.771 6.884 1.00 0.61 C ATOM 49 CD ARG A 13 -6.615 -0.154 7.939 1.00 0.36 C ATOM 50 NE ARG A 13 -7.357 0.094 9.175 1.00 0.97 N ATOM 51 CZ ARG A 13 -7.369 1.250 9.837 1.00 0.99 C ATOM 52 NH1 ARG A 13 -6.659 2.289 9.408 1.00 1.29 N ATOM 53 NH2 ARG A 13 -8.096 1.364 10.939 1.00 1.67 N ATOM 0 H ARG A 13 -11.237 0.992 5.463 1.00 0.38 H new ATOM 0 HA ARG A 13 -9.340 -1.086 4.885 1.00 0.40 H new ATOM 0 HB2 ARG A 13 -7.807 0.770 5.430 1.00 0.49 H new ATOM 0 HB3 ARG A 13 -8.651 1.032 6.943 1.00 0.49 H new ATOM 0 HG2 ARG A 13 -8.123 -1.540 7.336 1.00 0.61 H new ATOM 0 HG3 ARG A 13 -6.878 -1.264 6.134 1.00 0.61 H new ATOM 0 HD2 ARG A 13 -5.773 -0.815 8.144 1.00 0.36 H new ATOM 0 HD3 ARG A 13 -6.201 0.783 7.567 1.00 0.36 H new ATOM 0 HE ARG A 13 -7.906 -0.675 9.558 1.00 0.97 H new ATOM 0 HH11 ARG A 13 -6.096 2.207 8.562 1.00 1.29 H new ATOM 0 HH12 ARG A 13 -6.678 3.168 9.925 1.00 1.29 H new ATOM 0 HH21 ARG A 13 -8.641 0.570 11.275 1.00 1.67 H new ATOM 0 HH22 ARG A 13 -8.110 2.246 11.452 1.00 1.67 H new ATOM 67 N GLY A 14 -10.225 -2.250 6.973 1.00 0.54 N ATOM 68 CA GLY A 14 -10.927 -2.930 8.045 1.00 0.68 C ATOM 69 C GLY A 14 -12.411 -3.078 7.771 1.00 0.77 C ATOM 70 O GLY A 14 -13.225 -3.007 8.690 1.00 1.39 O ATOM 0 H GLY A 14 -9.564 -2.829 6.456 1.00 0.54 H new ATOM 0 HA2 GLY A 14 -10.489 -3.917 8.192 1.00 0.68 H new ATOM 0 HA3 GLY A 14 -10.787 -2.377 8.974 1.00 0.68 H new ATOM 74 N ARG A 15 -12.765 -3.276 6.508 1.00 0.70 N ATOM 75 CA ARG A 15 -14.162 -3.444 6.126 1.00 0.80 C ATOM 76 C ARG A 15 -14.297 -4.428 4.977 1.00 0.91 C ATOM 77 O ARG A 15 -15.137 -4.264 4.093 1.00 1.43 O ATOM 78 CB ARG A 15 -14.814 -2.090 5.778 1.00 0.84 C ATOM 79 CG ARG A 15 -14.007 -1.205 4.844 1.00 0.83 C ATOM 80 CD ARG A 15 -14.241 -1.549 3.383 1.00 0.65 C ATOM 81 NE ARG A 15 -15.645 -1.420 2.999 1.00 0.82 N ATOM 82 CZ ARG A 15 -16.136 -1.836 1.833 1.00 1.18 C ATOM 83 NH1 ARG A 15 -15.344 -2.415 0.940 1.00 1.85 N ATOM 84 NH2 ARG A 15 -17.422 -1.675 1.562 1.00 1.29 N ATOM 0 H ARG A 15 -12.106 -3.324 5.731 1.00 0.70 H new ATOM 0 HA ARG A 15 -14.694 -3.855 6.984 1.00 0.80 H new ATOM 0 HB2 ARG A 15 -15.786 -2.279 5.323 1.00 0.84 H new ATOM 0 HB3 ARG A 15 -14.996 -1.544 6.704 1.00 0.84 H new ATOM 0 HG2 ARG A 15 -14.271 -0.162 5.017 1.00 0.83 H new ATOM 0 HG3 ARG A 15 -12.947 -1.308 5.074 1.00 0.83 H new ATOM 0 HD2 ARG A 15 -13.634 -0.895 2.757 1.00 0.65 H new ATOM 0 HD3 ARG A 15 -13.908 -2.570 3.195 1.00 0.65 H new ATOM 0 HE ARG A 15 -16.286 -0.986 3.663 1.00 0.82 H new ATOM 0 HH11 ARG A 15 -14.353 -2.544 1.145 1.00 1.85 H new ATOM 0 HH12 ARG A 15 -15.726 -2.731 0.049 1.00 1.85 H new ATOM 0 HH21 ARG A 15 -18.036 -1.233 2.246 1.00 1.29 H new ATOM 0 HH22 ARG A 15 -17.799 -1.993 0.669 1.00 1.29 H new ATOM 98 N GLY A 16 -13.480 -5.466 5.005 1.00 0.78 N ATOM 99 CA GLY A 16 -13.467 -6.414 3.918 1.00 0.88 C ATOM 100 C GLY A 16 -12.869 -5.802 2.680 1.00 0.76 C ATOM 101 O GLY A 16 -13.223 -6.167 1.559 1.00 1.05 O ATOM 0 H GLY A 16 -12.826 -5.668 5.761 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -12.894 -7.296 4.206 1.00 0.88 H new ATOM 0 HA3 GLY A 16 -14.483 -6.748 3.709 1.00 0.88 H new ATOM 105 N VAL A 17 -11.979 -4.839 2.897 1.00 0.43 N ATOM 106 CA VAL A 17 -11.334 -4.124 1.801 1.00 0.29 C ATOM 107 C VAL A 17 -10.702 -5.051 0.793 1.00 0.25 C ATOM 108 O VAL A 17 -9.984 -5.992 1.134 1.00 0.33 O ATOM 109 CB VAL A 17 -10.273 -3.116 2.272 1.00 0.23 C ATOM 110 CG1 VAL A 17 -10.945 -1.817 2.620 1.00 0.27 C ATOM 111 CG2 VAL A 17 -9.475 -3.669 3.447 1.00 0.26 C ATOM 0 H VAL A 17 -11.687 -4.535 3.826 1.00 0.43 H new ATOM 0 HA VAL A 17 -12.148 -3.576 1.326 1.00 0.29 H new ATOM 0 HB VAL A 17 -9.562 -2.937 1.465 1.00 0.23 H new ATOM 0 HG11 VAL A 17 -10.197 -1.099 2.955 1.00 0.27 H new ATOM 0 HG12 VAL A 17 -11.457 -1.425 1.741 1.00 0.27 H new ATOM 0 HG13 VAL A 17 -11.669 -1.984 3.417 1.00 0.27 H new ATOM 0 HG21 VAL A 17 -8.732 -2.935 3.760 1.00 0.26 H new ATOM 0 HG22 VAL A 17 -10.149 -3.879 4.278 1.00 0.26 H new ATOM 0 HG23 VAL A 17 -8.973 -4.588 3.145 1.00 0.26 H new ATOM 121 N ALA A 18 -10.987 -4.757 -0.449 1.00 0.25 N ATOM 122 CA ALA A 18 -10.405 -5.467 -1.564 1.00 0.27 C ATOM 123 C ALA A 18 -9.457 -4.542 -2.295 1.00 0.23 C ATOM 124 O ALA A 18 -8.744 -4.958 -3.211 1.00 0.25 O ATOM 125 CB ALA A 18 -11.485 -5.982 -2.501 1.00 0.35 C ATOM 0 H ALA A 18 -11.632 -4.015 -0.719 1.00 0.25 H new ATOM 0 HA ALA A 18 -9.854 -6.331 -1.193 1.00 0.27 H new ATOM 0 HB1 ALA A 18 -11.022 -6.513 -3.333 1.00 0.35 H new ATOM 0 HB2 ALA A 18 -12.144 -6.660 -1.959 1.00 0.35 H new ATOM 0 HB3 ALA A 18 -12.065 -5.142 -2.884 1.00 0.35 H new ATOM 131 N LEU A 19 -9.472 -3.273 -1.869 1.00 0.21 N ATOM 132 CA LEU A 19 -8.591 -2.248 -2.411 1.00 0.20 C ATOM 133 C LEU A 19 -8.795 -2.129 -3.923 1.00 0.25 C ATOM 134 O LEU A 19 -9.730 -2.713 -4.472 1.00 0.49 O ATOM 135 CB LEU A 19 -7.143 -2.599 -2.023 1.00 0.20 C ATOM 136 CG LEU A 19 -6.024 -1.715 -2.564 1.00 0.28 C ATOM 137 CD1 LEU A 19 -6.159 -0.312 -2.032 1.00 0.99 C ATOM 138 CD2 LEU A 19 -4.674 -2.290 -2.207 1.00 1.14 C ATOM 0 H LEU A 19 -10.098 -2.934 -1.138 1.00 0.21 H new ATOM 0 HA LEU A 19 -8.823 -1.268 -1.994 1.00 0.20 H new ATOM 0 HB2 LEU A 19 -7.078 -2.593 -0.935 1.00 0.20 H new ATOM 0 HB3 LEU A 19 -6.948 -3.621 -2.348 1.00 0.20 H new ATOM 0 HG LEU A 19 -6.105 -1.682 -3.650 1.00 0.28 H new ATOM 0 HD11 LEU A 19 -5.353 0.306 -2.427 1.00 0.99 H new ATOM 0 HD12 LEU A 19 -7.119 0.103 -2.340 1.00 0.99 H new ATOM 0 HD13 LEU A 19 -6.103 -0.329 -0.944 1.00 0.99 H new ATOM 0 HD21 LEU A 19 -3.888 -1.646 -2.601 1.00 1.14 H new ATOM 0 HD22 LEU A 19 -4.581 -2.354 -1.123 1.00 1.14 H new ATOM 0 HD23 LEU A 19 -4.577 -3.286 -2.639 1.00 1.14 H new ATOM 150 N THR A 20 -7.978 -1.348 -4.598 1.00 0.37 N ATOM 151 CA THR A 20 -7.997 -1.355 -6.037 1.00 0.37 C ATOM 152 C THR A 20 -7.242 -2.589 -6.530 1.00 0.35 C ATOM 153 O THR A 20 -6.455 -3.183 -5.786 1.00 0.44 O ATOM 154 CB THR A 20 -7.422 -0.050 -6.644 1.00 0.48 C ATOM 155 OG1 THR A 20 -7.123 -0.212 -8.037 1.00 0.88 O ATOM 156 CG2 THR A 20 -6.183 0.399 -5.902 1.00 0.45 C ATOM 0 H THR A 20 -7.303 -0.710 -4.177 1.00 0.37 H new ATOM 0 HA THR A 20 -9.033 -1.402 -6.374 1.00 0.37 H new ATOM 0 HB THR A 20 -8.188 0.718 -6.540 1.00 0.48 H new ATOM 0 HG1 THR A 20 -6.763 0.627 -8.394 1.00 0.88 H new ATOM 0 HG21 THR A 20 -5.803 1.317 -6.351 1.00 0.45 H new ATOM 0 HG22 THR A 20 -6.431 0.582 -4.857 1.00 0.45 H new ATOM 0 HG23 THR A 20 -5.421 -0.378 -5.963 1.00 0.45 H new ATOM 164 N ASP A 21 -7.484 -2.959 -7.773 1.00 0.35 N ATOM 165 CA ASP A 21 -7.068 -4.260 -8.295 1.00 0.37 C ATOM 166 C ASP A 21 -5.563 -4.484 -8.199 1.00 0.32 C ATOM 167 O ASP A 21 -5.116 -5.458 -7.586 1.00 0.37 O ATOM 168 CB ASP A 21 -7.524 -4.422 -9.744 1.00 0.44 C ATOM 169 CG ASP A 21 -9.031 -4.394 -9.873 1.00 1.28 C ATOM 170 OD1 ASP A 21 -9.674 -5.431 -9.613 1.00 1.65 O ATOM 171 OD2 ASP A 21 -9.583 -3.333 -10.230 1.00 2.15 O ATOM 0 H ASP A 21 -7.972 -2.374 -8.452 1.00 0.35 H new ATOM 0 HA ASP A 21 -7.546 -5.014 -7.669 1.00 0.37 H new ATOM 0 HB2 ASP A 21 -7.094 -3.625 -10.350 1.00 0.44 H new ATOM 0 HB3 ASP A 21 -7.144 -5.364 -10.140 1.00 0.44 H new ATOM 176 N ASP A 22 -4.790 -3.589 -8.798 1.00 0.29 N ATOM 177 CA ASP A 22 -3.338 -3.749 -8.857 1.00 0.28 C ATOM 178 C ASP A 22 -2.718 -3.683 -7.465 1.00 0.22 C ATOM 179 O ASP A 22 -2.059 -4.621 -7.036 1.00 0.22 O ATOM 180 CB ASP A 22 -2.717 -2.678 -9.756 1.00 0.38 C ATOM 181 CG ASP A 22 -1.240 -2.916 -10.006 1.00 1.06 C ATOM 182 OD1 ASP A 22 -0.897 -3.833 -10.780 1.00 1.01 O ATOM 183 OD2 ASP A 22 -0.412 -2.192 -9.415 1.00 2.05 O ATOM 0 H ASP A 22 -5.140 -2.745 -9.250 1.00 0.29 H new ATOM 0 HA ASP A 22 -3.129 -4.732 -9.278 1.00 0.28 H new ATOM 0 HB2 ASP A 22 -3.245 -2.657 -10.709 1.00 0.38 H new ATOM 0 HB3 ASP A 22 -2.851 -1.699 -9.296 1.00 0.38 H new ATOM 188 N GLU A 23 -2.953 -2.572 -6.776 1.00 0.23 N ATOM 189 CA GLU A 23 -2.384 -2.317 -5.446 1.00 0.24 C ATOM 190 C GLU A 23 -2.526 -3.513 -4.496 1.00 0.17 C ATOM 191 O GLU A 23 -1.599 -3.834 -3.759 1.00 0.17 O ATOM 192 CB GLU A 23 -3.040 -1.090 -4.797 1.00 0.34 C ATOM 193 CG GLU A 23 -2.664 0.260 -5.422 1.00 0.60 C ATOM 194 CD GLU A 23 -2.730 0.295 -6.940 1.00 1.17 C ATOM 195 OE1 GLU A 23 -3.785 -0.068 -7.494 1.00 2.01 O ATOM 196 OE2 GLU A 23 -1.727 0.672 -7.581 1.00 1.66 O ATOM 0 H GLU A 23 -3.545 -1.816 -7.120 1.00 0.23 H new ATOM 0 HA GLU A 23 -1.321 -2.136 -5.606 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -4.122 -1.207 -4.848 1.00 0.34 H new ATOM 0 HB3 GLU A 23 -2.771 -1.071 -3.741 1.00 0.34 H new ATOM 0 HG2 GLU A 23 -3.329 1.027 -5.025 1.00 0.60 H new ATOM 0 HG3 GLU A 23 -1.653 0.521 -5.109 1.00 0.60 H new ATOM 203 N TYR A 24 -3.692 -4.150 -4.497 1.00 0.13 N ATOM 204 CA TYR A 24 -3.959 -5.272 -3.594 1.00 0.12 C ATOM 205 C TYR A 24 -3.053 -6.457 -3.945 1.00 0.12 C ATOM 206 O TYR A 24 -2.354 -7.003 -3.091 1.00 0.14 O ATOM 207 CB TYR A 24 -5.451 -5.631 -3.692 1.00 0.12 C ATOM 208 CG TYR A 24 -5.956 -6.678 -2.704 1.00 0.11 C ATOM 209 CD1 TYR A 24 -5.704 -8.047 -2.882 1.00 0.15 C ATOM 210 CD2 TYR A 24 -6.656 -6.292 -1.564 1.00 0.11 C ATOM 211 CE1 TYR A 24 -6.143 -8.976 -1.955 1.00 0.17 C ATOM 212 CE2 TYR A 24 -7.090 -7.222 -0.639 1.00 0.14 C ATOM 213 CZ TYR A 24 -6.926 -8.628 -0.959 1.00 0.15 C ATOM 214 OH TYR A 24 -7.267 -9.487 0.081 1.00 0.22 O ATOM 0 H TYR A 24 -4.470 -3.911 -5.112 1.00 0.13 H new ATOM 0 HA TYR A 24 -3.736 -4.999 -2.563 1.00 0.12 H new ATOM 0 HB2 TYR A 24 -6.033 -4.720 -3.553 1.00 0.12 H new ATOM 0 HB3 TYR A 24 -5.652 -5.987 -4.702 1.00 0.12 H new ATOM 0 HD1 TYR A 24 -5.160 -8.380 -3.754 1.00 0.15 H new ATOM 0 HD2 TYR A 24 -6.864 -5.245 -1.400 1.00 0.11 H new ATOM 0 HE1 TYR A 24 -5.836 -10.007 -2.052 1.00 0.17 H new ATOM 0 HE2 TYR A 24 -7.538 -6.912 0.294 1.00 0.14 H new ATOM 0 HH TYR A 24 -7.856 -9.021 0.710 1.00 0.22 H new ATOM 224 N ASP A 25 -3.086 -6.853 -5.208 1.00 0.14 N ATOM 225 CA ASP A 25 -2.149 -7.856 -5.729 1.00 0.18 C ATOM 226 C ASP A 25 -0.702 -7.471 -5.405 1.00 0.16 C ATOM 227 O ASP A 25 0.091 -8.298 -4.946 1.00 0.17 O ATOM 228 CB ASP A 25 -2.315 -8.015 -7.240 1.00 0.25 C ATOM 229 CG ASP A 25 -1.427 -9.107 -7.808 1.00 1.04 C ATOM 230 OD1 ASP A 25 -1.627 -10.290 -7.458 1.00 1.80 O ATOM 231 OD2 ASP A 25 -0.516 -8.790 -8.599 1.00 1.58 O ATOM 0 H ASP A 25 -3.749 -6.499 -5.897 1.00 0.14 H new ATOM 0 HA ASP A 25 -2.375 -8.806 -5.246 1.00 0.18 H new ATOM 0 HB2 ASP A 25 -3.357 -8.243 -7.466 1.00 0.25 H new ATOM 0 HB3 ASP A 25 -2.082 -7.070 -7.730 1.00 0.25 H new ATOM 236 N GLU A 26 -0.379 -6.206 -5.621 1.00 0.15 N ATOM 237 CA GLU A 26 0.965 -5.693 -5.373 1.00 0.15 C ATOM 238 C GLU A 26 1.296 -5.663 -3.880 1.00 0.12 C ATOM 239 O GLU A 26 2.463 -5.605 -3.504 1.00 0.12 O ATOM 240 CB GLU A 26 1.118 -4.299 -5.969 1.00 0.22 C ATOM 241 CG GLU A 26 1.016 -4.268 -7.485 1.00 0.50 C ATOM 242 CD GLU A 26 2.126 -5.035 -8.177 1.00 0.65 C ATOM 243 OE1 GLU A 26 1.999 -6.266 -8.334 1.00 1.27 O ATOM 244 OE2 GLU A 26 3.119 -4.404 -8.598 1.00 0.59 O ATOM 0 H GLU A 26 -1.034 -5.507 -5.971 1.00 0.15 H new ATOM 0 HA GLU A 26 1.668 -6.372 -5.856 1.00 0.15 H new ATOM 0 HB2 GLU A 26 0.352 -3.648 -5.549 1.00 0.22 H new ATOM 0 HB3 GLU A 26 2.083 -3.890 -5.670 1.00 0.22 H new ATOM 0 HG2 GLU A 26 0.054 -4.684 -7.786 1.00 0.50 H new ATOM 0 HG3 GLU A 26 1.035 -3.232 -7.822 1.00 0.50 H new ATOM 251 N TRP A 27 0.274 -5.691 -3.033 1.00 0.11 N ATOM 252 CA TRP A 27 0.477 -5.825 -1.594 1.00 0.10 C ATOM 253 C TRP A 27 1.115 -7.163 -1.290 1.00 0.10 C ATOM 254 O TRP A 27 1.982 -7.271 -0.419 1.00 0.11 O ATOM 255 CB TRP A 27 -0.853 -5.684 -0.846 1.00 0.10 C ATOM 256 CG TRP A 27 -0.977 -6.534 0.391 1.00 0.10 C ATOM 257 CD1 TRP A 27 -0.353 -6.365 1.602 1.00 0.10 C ATOM 258 CD2 TRP A 27 -1.799 -7.697 0.528 1.00 0.12 C ATOM 259 NE1 TRP A 27 -0.763 -7.338 2.477 1.00 0.11 N ATOM 260 CE2 TRP A 27 -1.648 -8.164 1.842 1.00 0.12 C ATOM 261 CE3 TRP A 27 -2.658 -8.383 -0.333 1.00 0.13 C ATOM 262 CZ2 TRP A 27 -2.325 -9.278 2.313 1.00 0.15 C ATOM 263 CZ3 TRP A 27 -3.327 -9.494 0.135 1.00 0.16 C ATOM 264 CH2 TRP A 27 -3.161 -9.931 1.453 1.00 0.16 C ATOM 0 H TRP A 27 -0.703 -5.623 -3.317 1.00 0.11 H new ATOM 0 HA TRP A 27 1.142 -5.030 -1.257 1.00 0.10 H new ATOM 0 HB2 TRP A 27 -0.987 -4.639 -0.566 1.00 0.10 H new ATOM 0 HB3 TRP A 27 -1.665 -5.938 -1.527 1.00 0.10 H new ATOM 0 HD1 TRP A 27 0.355 -5.583 1.831 1.00 0.10 H new ATOM 0 HE1 TRP A 27 -0.457 -7.431 3.446 1.00 0.11 H new ATOM 0 HE3 TRP A 27 -2.796 -8.048 -1.350 1.00 0.13 H new ATOM 0 HZ2 TRP A 27 -2.195 -9.619 3.329 1.00 0.15 H new ATOM 0 HZ3 TRP A 27 -3.989 -10.034 -0.526 1.00 0.16 H new ATOM 0 HH2 TRP A 27 -3.703 -10.800 1.797 1.00 0.16 H new ATOM 275 N ARG A 28 0.690 -8.173 -2.024 1.00 0.12 N ATOM 276 CA ARG A 28 1.245 -9.501 -1.868 1.00 0.13 C ATOM 277 C ARG A 28 2.729 -9.484 -2.238 1.00 0.13 C ATOM 278 O ARG A 28 3.540 -10.199 -1.646 1.00 0.15 O ATOM 279 CB ARG A 28 0.469 -10.503 -2.724 1.00 0.16 C ATOM 280 CG ARG A 28 -1.035 -10.448 -2.495 1.00 0.19 C ATOM 281 CD ARG A 28 -1.737 -11.688 -3.024 1.00 0.53 C ATOM 282 NE ARG A 28 -1.696 -11.781 -4.484 1.00 1.32 N ATOM 283 CZ ARG A 28 -2.263 -12.766 -5.181 1.00 1.90 C ATOM 284 NH1 ARG A 28 -2.886 -13.756 -4.552 1.00 1.88 N ATOM 285 NH2 ARG A 28 -2.211 -12.755 -6.506 1.00 2.63 N ATOM 0 H ARG A 28 -0.038 -8.098 -2.734 1.00 0.12 H new ATOM 0 HA ARG A 28 1.154 -9.814 -0.828 1.00 0.13 H new ATOM 0 HB2 ARG A 28 0.677 -10.310 -3.776 1.00 0.16 H new ATOM 0 HB3 ARG A 28 0.827 -11.510 -2.508 1.00 0.16 H new ATOM 0 HG2 ARG A 28 -1.236 -10.345 -1.429 1.00 0.19 H new ATOM 0 HG3 ARG A 28 -1.444 -9.564 -2.983 1.00 0.19 H new ATOM 0 HD2 ARG A 28 -1.272 -12.575 -2.594 1.00 0.53 H new ATOM 0 HD3 ARG A 28 -2.776 -11.681 -2.694 1.00 0.53 H new ATOM 0 HE ARG A 28 -1.205 -11.050 -4.998 1.00 1.32 H new ATOM 0 HH11 ARG A 28 -2.932 -13.764 -3.533 1.00 1.88 H new ATOM 0 HH12 ARG A 28 -3.319 -14.508 -5.088 1.00 1.88 H new ATOM 0 HH21 ARG A 28 -1.737 -11.993 -6.991 1.00 2.63 H new ATOM 0 HH22 ARG A 28 -2.645 -13.508 -7.040 1.00 2.63 H new ATOM 299 N GLU A 29 3.085 -8.643 -3.206 1.00 0.13 N ATOM 300 CA GLU A 29 4.489 -8.425 -3.545 1.00 0.14 C ATOM 301 C GLU A 29 5.175 -7.576 -2.468 1.00 0.12 C ATOM 302 O GLU A 29 6.322 -7.821 -2.110 1.00 0.13 O ATOM 303 CB GLU A 29 4.626 -7.751 -4.914 1.00 0.17 C ATOM 304 CG GLU A 29 6.071 -7.585 -5.360 1.00 0.22 C ATOM 305 CD GLU A 29 6.203 -7.010 -6.754 1.00 0.62 C ATOM 306 OE1 GLU A 29 5.797 -7.688 -7.718 1.00 0.84 O ATOM 307 OE2 GLU A 29 6.682 -5.866 -6.893 1.00 0.97 O ATOM 0 H GLU A 29 2.425 -8.104 -3.767 1.00 0.13 H new ATOM 0 HA GLU A 29 4.978 -9.398 -3.592 1.00 0.14 H new ATOM 0 HB2 GLU A 29 4.089 -8.341 -5.657 1.00 0.17 H new ATOM 0 HB3 GLU A 29 4.149 -6.772 -4.879 1.00 0.17 H new ATOM 0 HG2 GLU A 29 6.589 -6.935 -4.655 1.00 0.22 H new ATOM 0 HG3 GLU A 29 6.569 -8.554 -5.325 1.00 0.22 H new ATOM 314 N HIS A 30 4.465 -6.560 -1.977 1.00 0.12 N ATOM 315 CA HIS A 30 4.936 -5.737 -0.856 1.00 0.11 C ATOM 316 C HIS A 30 5.381 -6.606 0.314 1.00 0.12 C ATOM 317 O HIS A 30 6.416 -6.344 0.929 1.00 0.13 O ATOM 318 CB HIS A 30 3.837 -4.757 -0.403 1.00 0.11 C ATOM 319 CG HIS A 30 4.153 -3.978 0.849 1.00 0.11 C ATOM 320 ND1 HIS A 30 3.207 -3.659 1.801 1.00 0.11 N ATOM 321 CD2 HIS A 30 5.311 -3.429 1.287 1.00 0.14 C ATOM 322 CE1 HIS A 30 3.772 -2.947 2.763 1.00 0.11 C ATOM 323 NE2 HIS A 30 5.046 -2.795 2.474 1.00 0.13 N ATOM 0 H HIS A 30 3.553 -6.283 -2.340 1.00 0.12 H new ATOM 0 HA HIS A 30 5.796 -5.164 -1.202 1.00 0.11 H new ATOM 0 HB2 HIS A 30 3.644 -4.052 -1.212 1.00 0.11 H new ATOM 0 HB3 HIS A 30 2.916 -5.317 -0.241 1.00 0.11 H new ATOM 0 HD2 HIS A 30 6.269 -3.481 0.792 1.00 0.14 H new ATOM 0 HE1 HIS A 30 3.272 -2.557 3.637 1.00 0.11 H new ATOM 0 HE2 HIS A 30 5.726 -2.288 3.040 1.00 0.13 H new ATOM 332 N ASN A 31 4.589 -7.627 0.620 1.00 0.14 N ATOM 333 CA ASN A 31 4.921 -8.562 1.689 1.00 0.17 C ATOM 334 C ASN A 31 6.267 -9.218 1.405 1.00 0.16 C ATOM 335 O ASN A 31 7.130 -9.305 2.278 1.00 0.18 O ATOM 336 CB ASN A 31 3.827 -9.628 1.827 1.00 0.23 C ATOM 337 CG ASN A 31 3.986 -10.477 3.078 1.00 0.88 C ATOM 338 OD1 ASN A 31 3.471 -10.135 4.145 1.00 1.78 O ATOM 339 ND2 ASN A 31 4.682 -11.596 2.954 1.00 1.54 N ATOM 0 H ASN A 31 3.711 -7.829 0.142 1.00 0.14 H new ATOM 0 HA ASN A 31 4.986 -8.013 2.629 1.00 0.17 H new ATOM 0 HB2 ASN A 31 2.852 -9.141 1.845 1.00 0.23 H new ATOM 0 HB3 ASN A 31 3.844 -10.275 0.950 1.00 0.23 H new ATOM 0 HD21 ASN A 31 4.808 -12.210 3.759 1.00 1.54 H new ATOM 0 HD22 ASN A 31 5.093 -11.844 2.054 1.00 1.54 H new ATOM 346 N ALA A 32 6.437 -9.646 0.164 1.00 0.17 N ATOM 347 CA ALA A 32 7.675 -10.276 -0.278 1.00 0.18 C ATOM 348 C ALA A 32 8.854 -9.303 -0.266 1.00 0.16 C ATOM 349 O ALA A 32 9.833 -9.509 0.449 1.00 0.19 O ATOM 350 CB ALA A 32 7.491 -10.835 -1.675 1.00 0.19 C ATOM 0 H ALA A 32 5.726 -9.568 -0.563 1.00 0.17 H new ATOM 0 HA ALA A 32 7.904 -11.079 0.423 1.00 0.18 H new ATOM 0 HB1 ALA A 32 8.418 -11.306 -2.004 1.00 0.19 H new ATOM 0 HB2 ALA A 32 6.691 -11.575 -1.668 1.00 0.19 H new ATOM 0 HB3 ALA A 32 7.232 -10.027 -2.359 1.00 0.19 H new ATOM 356 N SER A 33 8.742 -8.239 -1.057 1.00 0.13 N ATOM 357 CA SER A 33 9.844 -7.304 -1.277 1.00 0.14 C ATOM 358 C SER A 33 10.354 -6.679 0.022 1.00 0.18 C ATOM 359 O SER A 33 11.563 -6.606 0.247 1.00 0.27 O ATOM 360 CB SER A 33 9.415 -6.204 -2.253 1.00 0.13 C ATOM 361 OG SER A 33 10.482 -5.317 -2.528 1.00 0.17 O ATOM 0 H SER A 33 7.889 -8.000 -1.562 1.00 0.13 H new ATOM 0 HA SER A 33 10.667 -7.877 -1.704 1.00 0.14 H new ATOM 0 HB2 SER A 33 9.065 -6.655 -3.182 1.00 0.13 H new ATOM 0 HB3 SER A 33 8.576 -5.649 -1.833 1.00 0.13 H new ATOM 0 HG SER A 33 10.888 -5.550 -3.389 1.00 0.17 H new ATOM 367 N ARG A 34 9.445 -6.233 0.881 1.00 0.19 N ATOM 368 CA ARG A 34 9.849 -5.563 2.111 1.00 0.23 C ATOM 369 C ARG A 34 10.166 -6.562 3.212 1.00 0.26 C ATOM 370 O ARG A 34 10.583 -6.182 4.306 1.00 0.31 O ATOM 371 CB ARG A 34 8.791 -4.562 2.567 1.00 0.22 C ATOM 372 CG ARG A 34 8.744 -3.301 1.718 1.00 0.23 C ATOM 373 CD ARG A 34 10.080 -2.574 1.706 1.00 0.27 C ATOM 374 NE ARG A 34 10.546 -2.229 3.046 1.00 0.34 N ATOM 375 CZ ARG A 34 11.705 -1.618 3.292 1.00 0.71 C ATOM 376 NH1 ARG A 34 12.519 -1.301 2.291 1.00 1.04 N ATOM 377 NH2 ARG A 34 12.051 -1.334 4.540 1.00 0.86 N ATOM 0 H ARG A 34 8.437 -6.321 0.752 1.00 0.19 H new ATOM 0 HA ARG A 34 10.763 -5.010 1.896 1.00 0.23 H new ATOM 0 HB2 ARG A 34 7.813 -5.043 2.544 1.00 0.22 H new ATOM 0 HB3 ARG A 34 8.986 -4.286 3.603 1.00 0.22 H new ATOM 0 HG2 ARG A 34 8.463 -3.561 0.697 1.00 0.23 H new ATOM 0 HG3 ARG A 34 7.971 -2.634 2.101 1.00 0.23 H new ATOM 0 HD2 ARG A 34 10.826 -3.201 1.217 1.00 0.27 H new ATOM 0 HD3 ARG A 34 9.989 -1.665 1.112 1.00 0.27 H new ATOM 0 HE ARG A 34 9.951 -2.469 3.839 1.00 0.34 H new ATOM 0 HH11 ARG A 34 12.258 -1.525 1.331 1.00 1.04 H new ATOM 0 HH12 ARG A 34 13.405 -0.834 2.483 1.00 1.04 H new ATOM 0 HH21 ARG A 34 11.431 -1.583 5.310 1.00 0.86 H new ATOM 0 HH22 ARG A 34 12.938 -0.867 4.730 1.00 0.86 H new ATOM 391 N LYS A 35 9.960 -7.845 2.906 1.00 0.26 N ATOM 392 CA LYS A 35 10.344 -8.940 3.793 1.00 0.30 C ATOM 393 C LYS A 35 9.667 -8.823 5.147 1.00 0.34 C ATOM 394 O LYS A 35 10.233 -9.196 6.175 1.00 0.58 O ATOM 395 CB LYS A 35 11.860 -8.983 3.954 1.00 0.33 C ATOM 396 CG LYS A 35 12.580 -9.340 2.669 1.00 0.54 C ATOM 397 CD LYS A 35 12.406 -10.807 2.319 1.00 1.10 C ATOM 398 CE LYS A 35 13.015 -11.129 0.965 1.00 0.95 C ATOM 399 NZ LYS A 35 14.453 -10.756 0.894 1.00 1.27 N ATOM 0 H LYS A 35 9.523 -8.151 2.037 1.00 0.26 H new ATOM 0 HA LYS A 35 10.011 -9.873 3.338 1.00 0.30 H new ATOM 0 HB2 LYS A 35 12.211 -8.012 4.303 1.00 0.33 H new ATOM 0 HB3 LYS A 35 12.118 -9.711 4.723 1.00 0.33 H new ATOM 0 HG2 LYS A 35 12.199 -8.724 1.855 1.00 0.54 H new ATOM 0 HG3 LYS A 35 13.641 -9.113 2.771 1.00 0.54 H new ATOM 0 HD2 LYS A 35 12.874 -11.424 3.086 1.00 1.10 H new ATOM 0 HD3 LYS A 35 11.345 -11.058 2.312 1.00 1.10 H new ATOM 0 HE2 LYS A 35 12.907 -12.195 0.764 1.00 0.95 H new ATOM 0 HE3 LYS A 35 12.465 -10.601 0.186 1.00 0.95 H new ATOM 0 HZ1 LYS A 35 14.870 -11.143 0.023 1.00 1.27 H new ATOM 0 HZ2 LYS A 35 14.543 -9.720 0.890 1.00 1.27 H new ATOM 0 HZ3 LYS A 35 14.953 -11.144 1.719 1.00 1.27 H new ATOM 413 N LEU A 36 8.459 -8.292 5.143 1.00 0.26 N ATOM 414 CA LEU A 36 7.683 -8.115 6.352 1.00 0.31 C ATOM 415 C LEU A 36 6.507 -9.077 6.356 1.00 0.34 C ATOM 416 O LEU A 36 6.447 -10.006 5.551 1.00 0.36 O ATOM 417 CB LEU A 36 7.189 -6.658 6.443 1.00 0.32 C ATOM 418 CG LEU A 36 7.006 -5.942 5.103 1.00 0.26 C ATOM 419 CD1 LEU A 36 5.925 -6.612 4.282 1.00 0.26 C ATOM 420 CD2 LEU A 36 6.670 -4.479 5.316 1.00 0.30 C ATOM 0 H LEU A 36 7.988 -7.971 4.297 1.00 0.26 H new ATOM 0 HA LEU A 36 8.309 -8.328 7.219 1.00 0.31 H new ATOM 0 HB2 LEU A 36 6.237 -6.647 6.974 1.00 0.32 H new ATOM 0 HB3 LEU A 36 7.897 -6.089 7.046 1.00 0.32 H new ATOM 0 HG LEU A 36 7.947 -6.005 4.557 1.00 0.26 H new ATOM 0 HD11 LEU A 36 5.811 -6.087 3.333 1.00 0.26 H new ATOM 0 HD12 LEU A 36 6.202 -7.649 4.092 1.00 0.26 H new ATOM 0 HD13 LEU A 36 4.982 -6.583 4.828 1.00 0.26 H new ATOM 0 HD21 LEU A 36 6.544 -3.990 4.350 1.00 0.30 H new ATOM 0 HD22 LEU A 36 5.745 -4.397 5.887 1.00 0.30 H new ATOM 0 HD23 LEU A 36 7.479 -3.996 5.865 1.00 0.30 H new ATOM 432 N ASP A 37 5.583 -8.845 7.258 1.00 0.41 N ATOM 433 CA ASP A 37 4.381 -9.648 7.358 1.00 0.47 C ATOM 434 C ASP A 37 3.219 -8.741 7.680 1.00 0.51 C ATOM 435 O ASP A 37 3.123 -8.219 8.789 1.00 1.00 O ATOM 436 CB ASP A 37 4.522 -10.718 8.447 1.00 0.54 C ATOM 437 CG ASP A 37 3.271 -11.565 8.584 1.00 0.68 C ATOM 438 OD1 ASP A 37 3.165 -12.588 7.873 1.00 0.73 O ATOM 439 OD2 ASP A 37 2.379 -11.207 9.385 1.00 0.85 O ATOM 0 H ASP A 37 5.641 -8.094 7.946 1.00 0.41 H new ATOM 0 HA ASP A 37 4.213 -10.156 6.408 1.00 0.47 H new ATOM 0 HB2 ASP A 37 5.370 -11.361 8.214 1.00 0.54 H new ATOM 0 HB3 ASP A 37 4.739 -10.237 9.401 1.00 0.54 H new ATOM 444 N LEU A 38 2.362 -8.518 6.708 1.00 0.26 N ATOM 445 CA LEU A 38 1.234 -7.627 6.902 1.00 0.26 C ATOM 446 C LEU A 38 0.003 -8.148 6.209 1.00 0.26 C ATOM 447 O LEU A 38 0.079 -8.953 5.277 1.00 0.32 O ATOM 448 CB LEU A 38 1.537 -6.221 6.385 1.00 0.32 C ATOM 449 CG LEU A 38 1.367 -5.990 4.905 1.00 0.25 C ATOM 450 CD1 LEU A 38 1.595 -4.527 4.606 1.00 0.26 C ATOM 451 CD2 LEU A 38 2.320 -6.854 4.092 1.00 0.34 C ATOM 0 H LEU A 38 2.422 -8.937 5.780 1.00 0.26 H new ATOM 0 HA LEU A 38 1.052 -7.581 7.976 1.00 0.26 H new ATOM 0 HB2 LEU A 38 0.894 -5.518 6.915 1.00 0.32 H new ATOM 0 HB3 LEU A 38 2.565 -5.975 6.651 1.00 0.32 H new ATOM 0 HG LEU A 38 0.353 -6.272 4.621 1.00 0.25 H new ATOM 0 HD11 LEU A 38 1.474 -4.351 3.537 1.00 0.26 H new ATOM 0 HD12 LEU A 38 0.872 -3.926 5.157 1.00 0.26 H new ATOM 0 HD13 LEU A 38 2.604 -4.247 4.908 1.00 0.26 H new ATOM 0 HD21 LEU A 38 2.170 -6.661 3.030 1.00 0.34 H new ATOM 0 HD22 LEU A 38 3.348 -6.615 4.362 1.00 0.34 H new ATOM 0 HD23 LEU A 38 2.126 -7.906 4.301 1.00 0.34 H new ATOM 463 N SER A 39 -1.124 -7.668 6.667 1.00 0.22 N ATOM 464 CA SER A 39 -2.375 -7.950 6.016 1.00 0.21 C ATOM 465 C SER A 39 -2.678 -6.825 5.047 1.00 0.17 C ATOM 466 O SER A 39 -1.916 -5.858 4.967 1.00 0.25 O ATOM 467 CB SER A 39 -3.498 -8.108 7.037 1.00 0.29 C ATOM 468 OG SER A 39 -3.167 -9.084 8.012 1.00 0.64 O ATOM 0 H SER A 39 -1.200 -7.076 7.494 1.00 0.22 H new ATOM 0 HA SER A 39 -2.301 -8.892 5.472 1.00 0.21 H new ATOM 0 HB2 SER A 39 -3.688 -7.152 7.525 1.00 0.29 H new ATOM 0 HB3 SER A 39 -4.419 -8.395 6.529 1.00 0.29 H new ATOM 0 HG SER A 39 -3.901 -9.166 8.656 1.00 0.64 H new ATOM 474 N VAL A 40 -3.769 -6.923 4.324 1.00 0.18 N ATOM 475 CA VAL A 40 -4.033 -5.956 3.293 1.00 0.15 C ATOM 476 C VAL A 40 -4.346 -4.608 3.902 1.00 0.15 C ATOM 477 O VAL A 40 -3.850 -3.593 3.439 1.00 0.13 O ATOM 478 CB VAL A 40 -5.151 -6.415 2.342 1.00 0.17 C ATOM 479 CG1 VAL A 40 -6.517 -5.827 2.686 1.00 0.19 C ATOM 480 CG2 VAL A 40 -4.744 -6.067 0.946 1.00 0.17 C ATOM 0 H VAL A 40 -4.476 -7.651 4.430 1.00 0.18 H new ATOM 0 HA VAL A 40 -3.130 -5.861 2.690 1.00 0.15 H new ATOM 0 HB VAL A 40 -5.274 -7.493 2.448 1.00 0.17 H new ATOM 0 HG11 VAL A 40 -7.259 -6.192 1.976 1.00 0.19 H new ATOM 0 HG12 VAL A 40 -6.800 -6.129 3.694 1.00 0.19 H new ATOM 0 HG13 VAL A 40 -6.469 -4.739 2.634 1.00 0.19 H new ATOM 0 HG21 VAL A 40 -5.522 -6.383 0.251 1.00 0.17 H new ATOM 0 HG22 VAL A 40 -4.602 -4.989 0.866 1.00 0.17 H new ATOM 0 HG23 VAL A 40 -3.811 -6.575 0.702 1.00 0.17 H new ATOM 490 N GLU A 41 -5.118 -4.623 4.974 1.00 0.17 N ATOM 491 CA GLU A 41 -5.491 -3.407 5.677 1.00 0.17 C ATOM 492 C GLU A 41 -4.258 -2.555 5.953 1.00 0.14 C ATOM 493 O GLU A 41 -4.250 -1.351 5.699 1.00 0.14 O ATOM 494 CB GLU A 41 -6.174 -3.763 6.991 1.00 0.24 C ATOM 495 CG GLU A 41 -7.327 -4.739 6.832 1.00 0.30 C ATOM 496 CD GLU A 41 -7.715 -5.392 8.137 1.00 0.46 C ATOM 497 OE1 GLU A 41 -6.824 -5.938 8.822 1.00 0.65 O ATOM 498 OE2 GLU A 41 -8.911 -5.344 8.494 1.00 0.82 O ATOM 0 H GLU A 41 -5.503 -5.475 5.381 1.00 0.17 H new ATOM 0 HA GLU A 41 -6.179 -2.837 5.053 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -5.437 -4.192 7.670 1.00 0.24 H new ATOM 0 HB3 GLU A 41 -6.544 -2.850 7.458 1.00 0.24 H new ATOM 0 HG2 GLU A 41 -8.189 -4.214 6.422 1.00 0.30 H new ATOM 0 HG3 GLU A 41 -7.050 -5.509 6.112 1.00 0.30 H new ATOM 505 N ASP A 42 -3.222 -3.202 6.479 1.00 0.15 N ATOM 506 CA ASP A 42 -1.947 -2.558 6.741 1.00 0.16 C ATOM 507 C ASP A 42 -1.369 -1.922 5.479 1.00 0.13 C ATOM 508 O ASP A 42 -0.873 -0.796 5.521 1.00 0.16 O ATOM 509 CB ASP A 42 -0.962 -3.580 7.308 1.00 0.23 C ATOM 510 CG ASP A 42 -1.484 -4.270 8.552 1.00 0.43 C ATOM 511 OD1 ASP A 42 -2.274 -5.234 8.417 1.00 0.57 O ATOM 512 OD2 ASP A 42 -1.107 -3.861 9.671 1.00 0.66 O ATOM 0 H ASP A 42 -3.247 -4.189 6.735 1.00 0.15 H new ATOM 0 HA ASP A 42 -2.113 -1.763 7.468 1.00 0.16 H new ATOM 0 HB2 ASP A 42 -0.744 -4.329 6.547 1.00 0.23 H new ATOM 0 HB3 ASP A 42 -0.022 -3.081 7.542 1.00 0.23 H new ATOM 517 N PHE A 43 -1.437 -2.642 4.359 1.00 0.11 N ATOM 518 CA PHE A 43 -0.978 -2.102 3.082 1.00 0.10 C ATOM 519 C PHE A 43 -1.778 -0.869 2.731 1.00 0.08 C ATOM 520 O PHE A 43 -1.226 0.183 2.395 1.00 0.09 O ATOM 521 CB PHE A 43 -1.142 -3.119 1.944 1.00 0.12 C ATOM 522 CG PHE A 43 -0.778 -2.563 0.575 1.00 0.11 C ATOM 523 CD1 PHE A 43 -1.675 -1.782 -0.167 1.00 0.20 C ATOM 524 CD2 PHE A 43 0.470 -2.813 0.034 1.00 0.11 C ATOM 525 CE1 PHE A 43 -1.322 -1.273 -1.400 1.00 0.23 C ATOM 526 CE2 PHE A 43 0.824 -2.306 -1.202 1.00 0.13 C ATOM 527 CZ PHE A 43 -0.070 -1.533 -1.918 1.00 0.17 C ATOM 0 H PHE A 43 -1.803 -3.593 4.311 1.00 0.11 H new ATOM 0 HA PHE A 43 0.079 -1.861 3.192 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -0.518 -3.988 2.152 1.00 0.12 H new ATOM 0 HB3 PHE A 43 -2.175 -3.466 1.923 1.00 0.12 H new ATOM 0 HD1 PHE A 43 -2.657 -1.576 0.232 1.00 0.20 H new ATOM 0 HD2 PHE A 43 1.178 -3.413 0.586 1.00 0.11 H new ATOM 0 HE1 PHE A 43 -2.024 -0.672 -1.959 1.00 0.23 H new ATOM 0 HE2 PHE A 43 1.802 -2.515 -1.609 1.00 0.13 H new ATOM 0 HZ PHE A 43 0.211 -1.133 -2.881 1.00 0.17 H new ATOM 537 N LEU A 44 -3.089 -1.040 2.784 1.00 0.09 N ATOM 538 CA LEU A 44 -4.035 -0.026 2.362 1.00 0.11 C ATOM 539 C LEU A 44 -3.792 1.254 3.125 1.00 0.11 C ATOM 540 O LEU A 44 -3.974 2.329 2.583 1.00 0.14 O ATOM 541 CB LEU A 44 -5.483 -0.521 2.549 1.00 0.13 C ATOM 542 CG LEU A 44 -5.744 -1.960 2.085 1.00 0.14 C ATOM 543 CD1 LEU A 44 -7.172 -2.152 1.650 1.00 0.17 C ATOM 544 CD2 LEU A 44 -4.832 -2.360 0.957 1.00 0.15 C ATOM 0 H LEU A 44 -3.528 -1.895 3.125 1.00 0.09 H new ATOM 0 HA LEU A 44 -3.890 0.174 1.300 1.00 0.11 H new ATOM 0 HB2 LEU A 44 -5.744 -0.443 3.605 1.00 0.13 H new ATOM 0 HB3 LEU A 44 -6.152 0.146 2.005 1.00 0.13 H new ATOM 0 HG LEU A 44 -5.542 -2.597 2.946 1.00 0.14 H new ATOM 0 HD11 LEU A 44 -7.319 -3.183 1.328 1.00 0.17 H new ATOM 0 HD12 LEU A 44 -7.839 -1.934 2.484 1.00 0.17 H new ATOM 0 HD13 LEU A 44 -7.394 -1.479 0.822 1.00 0.17 H new ATOM 0 HD21 LEU A 44 -5.050 -3.386 0.659 1.00 0.15 H new ATOM 0 HD22 LEU A 44 -4.989 -1.694 0.108 1.00 0.15 H new ATOM 0 HD23 LEU A 44 -3.795 -2.290 1.285 1.00 0.15 H new ATOM 556 N MET A 45 -3.347 1.119 4.367 1.00 0.12 N ATOM 557 CA MET A 45 -2.969 2.275 5.180 1.00 0.14 C ATOM 558 C MET A 45 -1.759 2.985 4.590 1.00 0.11 C ATOM 559 O MET A 45 -1.823 4.169 4.274 1.00 0.12 O ATOM 560 CB MET A 45 -2.644 1.861 6.617 1.00 0.20 C ATOM 561 CG MET A 45 -3.830 1.305 7.372 1.00 0.32 C ATOM 562 SD MET A 45 -3.561 1.235 9.158 1.00 0.55 S ATOM 563 CE MET A 45 -2.203 0.072 9.278 1.00 1.27 C ATOM 0 H MET A 45 -3.238 0.220 4.837 1.00 0.12 H new ATOM 0 HA MET A 45 -3.823 2.952 5.185 1.00 0.14 H new ATOM 0 HB2 MET A 45 -1.852 1.112 6.600 1.00 0.20 H new ATOM 0 HB3 MET A 45 -2.254 2.725 7.155 1.00 0.20 H new ATOM 0 HG2 MET A 45 -4.706 1.920 7.166 1.00 0.32 H new ATOM 0 HG3 MET A 45 -4.051 0.303 7.004 1.00 0.32 H new ATOM 0 HE1 MET A 45 -1.597 0.309 10.153 1.00 1.27 H new ATOM 0 HE2 MET A 45 -2.598 -0.940 9.373 1.00 1.27 H new ATOM 0 HE3 MET A 45 -1.587 0.138 8.381 1.00 1.27 H new ATOM 573 N LEU A 46 -0.659 2.248 4.455 1.00 0.10 N ATOM 574 CA LEU A 46 0.585 2.790 3.905 1.00 0.11 C ATOM 575 C LEU A 46 0.334 3.506 2.584 1.00 0.12 C ATOM 576 O LEU A 46 0.695 4.672 2.413 1.00 0.14 O ATOM 577 CB LEU A 46 1.607 1.669 3.689 1.00 0.12 C ATOM 578 CG LEU A 46 1.841 0.748 4.886 1.00 0.12 C ATOM 579 CD1 LEU A 46 3.063 -0.123 4.664 1.00 0.14 C ATOM 580 CD2 LEU A 46 1.994 1.558 6.158 1.00 0.12 C ATOM 0 H LEU A 46 -0.603 1.265 4.721 1.00 0.10 H new ATOM 0 HA LEU A 46 0.980 3.508 4.624 1.00 0.11 H new ATOM 0 HB2 LEU A 46 1.280 1.062 2.845 1.00 0.12 H new ATOM 0 HB3 LEU A 46 2.559 2.119 3.408 1.00 0.12 H new ATOM 0 HG LEU A 46 0.972 0.099 4.990 1.00 0.12 H new ATOM 0 HD11 LEU A 46 3.210 -0.770 5.529 1.00 0.14 H new ATOM 0 HD12 LEU A 46 2.917 -0.734 3.774 1.00 0.14 H new ATOM 0 HD13 LEU A 46 3.941 0.509 4.530 1.00 0.14 H new ATOM 0 HD21 LEU A 46 2.160 0.886 7.000 1.00 0.12 H new ATOM 0 HD22 LEU A 46 2.844 2.233 6.060 1.00 0.12 H new ATOM 0 HD23 LEU A 46 1.088 2.139 6.331 1.00 0.12 H new ATOM 592 N ARG A 47 -0.294 2.792 1.665 1.00 0.12 N ATOM 593 CA ARG A 47 -0.666 3.342 0.371 1.00 0.15 C ATOM 594 C ARG A 47 -1.569 4.562 0.539 1.00 0.15 C ATOM 595 O ARG A 47 -1.295 5.616 -0.023 1.00 0.20 O ATOM 596 CB ARG A 47 -1.376 2.267 -0.443 1.00 0.25 C ATOM 597 CG ARG A 47 -2.210 2.806 -1.590 1.00 0.91 C ATOM 598 CD ARG A 47 -3.456 1.975 -1.776 1.00 0.40 C ATOM 599 NE ARG A 47 -4.248 2.423 -2.918 1.00 1.16 N ATOM 600 CZ ARG A 47 -5.510 2.839 -2.825 1.00 1.30 C ATOM 601 NH1 ARG A 47 -6.098 2.926 -1.643 1.00 1.51 N ATOM 602 NH2 ARG A 47 -6.185 3.164 -3.913 1.00 2.08 N ATOM 0 H ARG A 47 -0.560 1.816 1.794 1.00 0.12 H new ATOM 0 HA ARG A 47 0.235 3.662 -0.152 1.00 0.15 H new ATOM 0 HB2 ARG A 47 -0.632 1.578 -0.842 1.00 0.25 H new ATOM 0 HB3 ARG A 47 -2.020 1.691 0.221 1.00 0.25 H new ATOM 0 HG2 ARG A 47 -2.484 3.842 -1.392 1.00 0.91 H new ATOM 0 HG3 ARG A 47 -1.622 2.801 -2.508 1.00 0.91 H new ATOM 0 HD2 ARG A 47 -3.177 0.930 -1.916 1.00 0.40 H new ATOM 0 HD3 ARG A 47 -4.063 2.025 -0.872 1.00 0.40 H new ATOM 0 HE ARG A 47 -3.810 2.417 -3.839 1.00 1.16 H new ATOM 0 HH11 ARG A 47 -5.585 2.674 -0.798 1.00 1.51 H new ATOM 0 HH12 ARG A 47 -7.065 3.245 -1.576 1.00 1.51 H new ATOM 0 HH21 ARG A 47 -5.740 3.097 -4.828 1.00 2.08 H new ATOM 0 HH22 ARG A 47 -7.151 3.482 -3.838 1.00 2.08 H new ATOM 616 N HIS A 48 -2.665 4.377 1.278 1.00 0.14 N ATOM 617 CA HIS A 48 -3.586 5.463 1.618 1.00 0.15 C ATOM 618 C HIS A 48 -2.840 6.725 1.993 1.00 0.17 C ATOM 619 O HIS A 48 -2.909 7.708 1.281 1.00 0.20 O ATOM 620 CB HIS A 48 -4.489 5.055 2.781 1.00 0.18 C ATOM 621 CG HIS A 48 -5.865 4.628 2.379 1.00 0.21 C ATOM 622 ND1 HIS A 48 -6.802 4.172 3.280 1.00 0.41 N ATOM 623 CD2 HIS A 48 -6.447 4.555 1.165 1.00 0.21 C ATOM 624 CE1 HIS A 48 -7.899 3.831 2.634 1.00 0.47 C ATOM 625 NE2 HIS A 48 -7.712 4.051 1.346 1.00 0.31 N ATOM 0 H HIS A 48 -2.939 3.471 1.657 1.00 0.14 H new ATOM 0 HA HIS A 48 -4.191 5.662 0.733 1.00 0.15 H new ATOM 0 HB2 HIS A 48 -4.013 4.239 3.324 1.00 0.18 H new ATOM 0 HB3 HIS A 48 -4.570 5.894 3.473 1.00 0.18 H new ATOM 0 HD2 HIS A 48 -6.001 4.840 0.224 1.00 0.21 H new ATOM 0 HE1 HIS A 48 -8.799 3.438 3.083 1.00 0.47 H new ATOM 0 HE2 HIS A 48 -8.394 3.876 0.608 1.00 0.31 H new ATOM 634 N ARG A 49 -2.071 6.667 3.064 1.00 0.17 N ATOM 635 CA ARG A 49 -1.460 7.868 3.615 1.00 0.18 C ATOM 636 C ARG A 49 -0.610 8.569 2.566 1.00 0.22 C ATOM 637 O ARG A 49 -0.712 9.776 2.381 1.00 0.28 O ATOM 638 CB ARG A 49 -0.622 7.525 4.822 1.00 0.16 C ATOM 639 CG ARG A 49 -1.371 6.690 5.832 1.00 0.17 C ATOM 640 CD ARG A 49 -0.615 6.634 7.124 1.00 0.17 C ATOM 641 NE ARG A 49 -0.820 5.373 7.836 1.00 0.29 N ATOM 642 CZ ARG A 49 -1.494 5.266 8.982 1.00 0.52 C ATOM 643 NH1 ARG A 49 -2.097 6.323 9.507 1.00 0.69 N ATOM 644 NH2 ARG A 49 -1.572 4.095 9.599 1.00 0.68 N ATOM 0 H ARG A 49 -1.854 5.808 3.569 1.00 0.17 H new ATOM 0 HA ARG A 49 -2.256 8.546 3.922 1.00 0.18 H new ATOM 0 HB2 ARG A 49 0.269 6.986 4.500 1.00 0.16 H new ATOM 0 HB3 ARG A 49 -0.283 8.445 5.297 1.00 0.16 H new ATOM 0 HG2 ARG A 49 -2.361 7.113 6.000 1.00 0.17 H new ATOM 0 HG3 ARG A 49 -1.517 5.682 5.444 1.00 0.17 H new ATOM 0 HD2 ARG A 49 0.448 6.767 6.926 1.00 0.17 H new ATOM 0 HD3 ARG A 49 -0.927 7.462 7.760 1.00 0.17 H new ATOM 0 HE ARG A 49 -0.424 4.524 7.432 1.00 0.29 H new ATOM 0 HH11 ARG A 49 -2.047 7.226 9.034 1.00 0.69 H new ATOM 0 HH12 ARG A 49 -2.611 6.234 10.384 1.00 0.69 H new ATOM 0 HH21 ARG A 49 -1.116 3.276 9.197 1.00 0.68 H new ATOM 0 HH22 ARG A 49 -2.088 4.014 10.475 1.00 0.68 H new ATOM 658 N ALA A 50 0.202 7.785 1.873 1.00 0.24 N ATOM 659 CA ALA A 50 1.046 8.298 0.802 1.00 0.31 C ATOM 660 C ALA A 50 0.204 8.947 -0.299 1.00 0.35 C ATOM 661 O ALA A 50 0.435 10.099 -0.669 1.00 0.42 O ATOM 662 CB ALA A 50 1.910 7.181 0.235 1.00 0.34 C ATOM 0 H ALA A 50 0.295 6.782 2.035 1.00 0.24 H new ATOM 0 HA ALA A 50 1.698 9.067 1.216 1.00 0.31 H new ATOM 0 HB1 ALA A 50 2.537 7.576 -0.565 1.00 0.34 H new ATOM 0 HB2 ALA A 50 2.542 6.774 1.024 1.00 0.34 H new ATOM 0 HB3 ALA A 50 1.271 6.392 -0.161 1.00 0.34 H new ATOM 668 N ALA A 51 -0.763 8.192 -0.822 1.00 0.34 N ATOM 669 CA ALA A 51 -1.666 8.677 -1.860 1.00 0.43 C ATOM 670 C ALA A 51 -2.447 9.914 -1.429 1.00 0.41 C ATOM 671 O ALA A 51 -2.672 10.826 -2.225 1.00 0.47 O ATOM 672 CB ALA A 51 -2.635 7.570 -2.248 1.00 0.52 C ATOM 0 H ALA A 51 -0.940 7.229 -0.537 1.00 0.34 H new ATOM 0 HA ALA A 51 -1.053 8.965 -2.714 1.00 0.43 H new ATOM 0 HB1 ALA A 51 -3.310 7.932 -3.024 1.00 0.52 H new ATOM 0 HB2 ALA A 51 -2.076 6.713 -2.624 1.00 0.52 H new ATOM 0 HB3 ALA A 51 -3.214 7.270 -1.374 1.00 0.52 H new ATOM 678 N LEU A 52 -2.871 9.934 -0.176 1.00 0.36 N ATOM 679 CA LEU A 52 -3.712 11.009 0.320 1.00 0.39 C ATOM 680 C LEU A 52 -2.857 12.208 0.716 1.00 0.40 C ATOM 681 O LEU A 52 -2.850 13.225 0.023 1.00 0.46 O ATOM 682 CB LEU A 52 -4.562 10.519 1.496 1.00 0.39 C ATOM 683 CG LEU A 52 -5.194 9.140 1.287 1.00 0.36 C ATOM 684 CD1 LEU A 52 -5.960 8.690 2.513 1.00 0.39 C ATOM 685 CD2 LEU A 52 -6.081 9.141 0.063 1.00 0.43 C ATOM 0 H LEU A 52 -2.646 9.218 0.515 1.00 0.36 H new ATOM 0 HA LEU A 52 -4.389 11.326 -0.474 1.00 0.39 H new ATOM 0 HB2 LEU A 52 -3.940 10.489 2.391 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.354 11.244 1.683 1.00 0.39 H new ATOM 0 HG LEU A 52 -4.388 8.424 1.125 1.00 0.36 H new ATOM 0 HD11 LEU A 52 -6.395 7.708 2.330 1.00 0.39 H new ATOM 0 HD12 LEU A 52 -5.282 8.633 3.365 1.00 0.39 H new ATOM 0 HD13 LEU A 52 -6.754 9.405 2.728 1.00 0.39 H new ATOM 0 HD21 LEU A 52 -6.521 8.152 -0.068 1.00 0.43 H new ATOM 0 HD22 LEU A 52 -6.875 9.877 0.189 1.00 0.43 H new ATOM 0 HD23 LEU A 52 -5.488 9.394 -0.816 1.00 0.43 H new ATOM 697 N GLY A 53 -2.137 12.094 1.824 1.00 0.36 N ATOM 698 CA GLY A 53 -1.199 13.133 2.202 1.00 0.37 C ATOM 699 C GLY A 53 -0.664 12.965 3.613 1.00 0.36 C ATOM 700 O GLY A 53 -0.058 13.886 4.165 1.00 0.55 O ATOM 0 H GLY A 53 -2.185 11.303 2.466 1.00 0.36 H new ATOM 0 HA2 GLY A 53 -0.365 13.134 1.501 1.00 0.37 H new ATOM 0 HA3 GLY A 53 -1.687 14.104 2.118 1.00 0.37 H new ATOM 704 N ALA A 54 -0.881 11.796 4.202 1.00 0.30 N ATOM 705 CA ALA A 54 -0.442 11.527 5.562 1.00 0.27 C ATOM 706 C ALA A 54 0.964 10.935 5.583 1.00 0.23 C ATOM 707 O ALA A 54 1.286 10.043 4.800 1.00 0.24 O ATOM 708 CB ALA A 54 -1.430 10.601 6.247 1.00 0.29 C ATOM 0 H ALA A 54 -1.362 11.016 3.754 1.00 0.30 H new ATOM 0 HA ALA A 54 -0.406 12.470 6.107 1.00 0.27 H new ATOM 0 HB1 ALA A 54 -1.097 10.403 7.266 1.00 0.29 H new ATOM 0 HB2 ALA A 54 -2.413 11.072 6.272 1.00 0.29 H new ATOM 0 HB3 ALA A 54 -1.491 9.663 5.696 1.00 0.29 H new ATOM 714 N ASP A 55 1.791 11.434 6.491 1.00 0.24 N ATOM 715 CA ASP A 55 3.194 11.044 6.543 1.00 0.24 C ATOM 716 C ASP A 55 3.528 10.232 7.790 1.00 0.21 C ATOM 717 O ASP A 55 4.537 10.470 8.457 1.00 0.25 O ATOM 718 CB ASP A 55 4.110 12.272 6.444 1.00 0.33 C ATOM 719 CG ASP A 55 3.899 13.287 7.557 1.00 1.21 C ATOM 720 OD1 ASP A 55 3.013 14.157 7.412 1.00 1.37 O ATOM 721 OD2 ASP A 55 4.637 13.243 8.567 1.00 1.93 O ATOM 0 H ASP A 55 1.515 12.111 7.203 1.00 0.24 H new ATOM 0 HA ASP A 55 3.371 10.401 5.681 1.00 0.24 H new ATOM 0 HB2 ASP A 55 5.148 11.941 6.459 1.00 0.33 H new ATOM 0 HB3 ASP A 55 3.945 12.760 5.484 1.00 0.33 H new ATOM 726 N ASP A 56 2.682 9.263 8.099 1.00 0.19 N ATOM 727 CA ASP A 56 3.038 8.244 9.088 1.00 0.22 C ATOM 728 C ASP A 56 4.269 7.500 8.580 1.00 0.17 C ATOM 729 O ASP A 56 4.493 7.468 7.372 1.00 0.21 O ATOM 730 CB ASP A 56 1.885 7.266 9.322 1.00 0.30 C ATOM 731 CG ASP A 56 2.237 6.164 10.304 1.00 0.65 C ATOM 732 OD1 ASP A 56 2.864 5.168 9.891 1.00 0.93 O ATOM 733 OD2 ASP A 56 1.886 6.292 11.497 1.00 0.86 O ATOM 0 H ASP A 56 1.754 9.156 7.689 1.00 0.19 H new ATOM 0 HA ASP A 56 3.250 8.725 10.043 1.00 0.22 H new ATOM 0 HB2 ASP A 56 1.020 7.814 9.694 1.00 0.30 H new ATOM 0 HB3 ASP A 56 1.595 6.820 8.371 1.00 0.30 H new ATOM 738 N ASN A 57 5.040 6.850 9.429 1.00 0.23 N ATOM 739 CA ASN A 57 6.354 6.461 8.975 1.00 0.20 C ATOM 740 C ASN A 57 6.290 5.215 8.115 1.00 0.17 C ATOM 741 O ASN A 57 6.962 5.135 7.096 1.00 0.18 O ATOM 742 CB ASN A 57 7.358 6.267 10.092 1.00 0.25 C ATOM 743 CG ASN A 57 7.207 4.975 10.886 1.00 0.35 C ATOM 744 OD1 ASN A 57 8.201 4.358 11.260 1.00 0.70 O ATOM 745 ND2 ASN A 57 5.988 4.565 11.174 1.00 0.47 N ATOM 0 H ASN A 57 4.796 6.592 10.385 1.00 0.23 H new ATOM 0 HA ASN A 57 6.711 7.300 8.378 1.00 0.20 H new ATOM 0 HB2 ASN A 57 8.361 6.297 9.666 1.00 0.25 H new ATOM 0 HB3 ASN A 57 7.278 7.109 10.780 1.00 0.25 H new ATOM 0 HD21 ASN A 57 5.852 3.715 11.721 1.00 0.47 H new ATOM 0 HD22 ASN A 57 5.181 5.098 10.850 1.00 0.47 H new ATOM 752 N ASP A 58 5.445 4.266 8.491 1.00 0.18 N ATOM 753 CA ASP A 58 5.340 3.019 7.755 1.00 0.19 C ATOM 754 C ASP A 58 4.861 3.318 6.357 1.00 0.16 C ATOM 755 O ASP A 58 5.208 2.635 5.397 1.00 0.19 O ATOM 756 CB ASP A 58 4.387 2.055 8.455 1.00 0.22 C ATOM 757 CG ASP A 58 5.002 1.405 9.679 1.00 1.28 C ATOM 758 OD1 ASP A 58 5.783 0.443 9.518 1.00 2.31 O ATOM 759 OD2 ASP A 58 4.713 1.854 10.810 1.00 1.35 O ATOM 0 H ASP A 58 4.825 4.337 9.298 1.00 0.18 H new ATOM 0 HA ASP A 58 6.318 2.541 7.712 1.00 0.19 H new ATOM 0 HB2 ASP A 58 3.485 2.592 8.749 1.00 0.22 H new ATOM 0 HB3 ASP A 58 4.081 1.280 7.753 1.00 0.22 H new ATOM 764 N ALA A 59 4.081 4.377 6.261 1.00 0.13 N ATOM 765 CA ALA A 59 3.592 4.864 4.992 1.00 0.11 C ATOM 766 C ALA A 59 4.687 5.567 4.201 1.00 0.12 C ATOM 767 O ALA A 59 4.774 5.401 2.988 1.00 0.13 O ATOM 768 CB ALA A 59 2.433 5.804 5.210 1.00 0.10 C ATOM 0 H ALA A 59 3.770 4.923 7.064 1.00 0.13 H new ATOM 0 HA ALA A 59 3.259 4.003 4.412 1.00 0.11 H new ATOM 0 HB1 ALA A 59 2.072 6.166 4.247 1.00 0.10 H new ATOM 0 HB2 ALA A 59 1.629 5.277 5.725 1.00 0.10 H new ATOM 0 HB3 ALA A 59 2.759 6.649 5.816 1.00 0.10 H new ATOM 774 N VAL A 60 5.526 6.354 4.875 1.00 0.14 N ATOM 775 CA VAL A 60 6.571 7.079 4.167 1.00 0.17 C ATOM 776 C VAL A 60 7.675 6.123 3.737 1.00 0.18 C ATOM 777 O VAL A 60 8.290 6.304 2.693 1.00 0.20 O ATOM 778 CB VAL A 60 7.187 8.243 4.983 1.00 0.21 C ATOM 779 CG1 VAL A 60 6.109 9.149 5.544 1.00 0.22 C ATOM 780 CG2 VAL A 60 8.106 7.730 6.082 1.00 0.25 C ATOM 0 H VAL A 60 5.502 6.501 5.884 1.00 0.14 H new ATOM 0 HA VAL A 60 6.089 7.525 3.297 1.00 0.17 H new ATOM 0 HB VAL A 60 7.796 8.835 4.300 1.00 0.21 H new ATOM 0 HG11 VAL A 60 6.571 9.956 6.112 1.00 0.22 H new ATOM 0 HG12 VAL A 60 5.525 9.569 4.725 1.00 0.22 H new ATOM 0 HG13 VAL A 60 5.455 8.574 6.199 1.00 0.22 H new ATOM 0 HG21 VAL A 60 8.520 8.574 6.634 1.00 0.25 H new ATOM 0 HG22 VAL A 60 7.540 7.094 6.763 1.00 0.25 H new ATOM 0 HG23 VAL A 60 8.918 7.154 5.638 1.00 0.25 H new ATOM 790 N LYS A 61 7.923 5.106 4.559 1.00 0.19 N ATOM 791 CA LYS A 61 8.867 4.060 4.225 1.00 0.22 C ATOM 792 C LYS A 61 8.296 3.169 3.125 1.00 0.20 C ATOM 793 O LYS A 61 9.032 2.668 2.274 1.00 0.28 O ATOM 794 CB LYS A 61 9.173 3.265 5.484 1.00 0.29 C ATOM 795 CG LYS A 61 9.769 4.127 6.593 1.00 0.37 C ATOM 796 CD LYS A 61 9.429 3.587 7.977 1.00 0.49 C ATOM 797 CE LYS A 61 9.638 2.091 8.059 1.00 1.13 C ATOM 798 NZ LYS A 61 11.079 1.714 8.052 1.00 1.71 N ATOM 0 H LYS A 61 7.475 4.990 5.468 1.00 0.19 H new ATOM 0 HA LYS A 61 9.793 4.492 3.845 1.00 0.22 H new ATOM 0 HB2 LYS A 61 8.257 2.797 5.845 1.00 0.29 H new ATOM 0 HB3 LYS A 61 9.867 2.461 5.241 1.00 0.29 H new ATOM 0 HG2 LYS A 61 10.852 4.171 6.476 1.00 0.37 H new ATOM 0 HG3 LYS A 61 9.397 5.147 6.500 1.00 0.37 H new ATOM 0 HD2 LYS A 61 10.049 4.083 8.724 1.00 0.49 H new ATOM 0 HD3 LYS A 61 8.392 3.824 8.216 1.00 0.49 H new ATOM 0 HE2 LYS A 61 9.171 1.712 8.968 1.00 1.13 H new ATOM 0 HE3 LYS A 61 9.136 1.611 7.219 1.00 1.13 H new ATOM 0 HZ1 LYS A 61 11.167 0.679 8.110 1.00 1.71 H new ATOM 0 HZ2 LYS A 61 11.522 2.051 7.173 1.00 1.71 H new ATOM 0 HZ3 LYS A 61 11.555 2.148 8.868 1.00 1.71 H new ATOM 812 N PHE A 62 6.976 2.986 3.148 1.00 0.14 N ATOM 813 CA PHE A 62 6.273 2.321 2.061 1.00 0.13 C ATOM 814 C PHE A 62 6.491 3.099 0.783 1.00 0.13 C ATOM 815 O PHE A 62 6.932 2.560 -0.219 1.00 0.15 O ATOM 816 CB PHE A 62 4.773 2.249 2.359 1.00 0.14 C ATOM 817 CG PHE A 62 3.957 1.635 1.254 1.00 0.14 C ATOM 818 CD1 PHE A 62 3.773 0.261 1.178 1.00 0.16 C ATOM 819 CD2 PHE A 62 3.374 2.435 0.294 1.00 0.15 C ATOM 820 CE1 PHE A 62 3.022 -0.295 0.165 1.00 0.18 C ATOM 821 CE2 PHE A 62 2.621 1.886 -0.720 1.00 0.16 C ATOM 822 CZ PHE A 62 2.461 0.488 -0.780 1.00 0.17 C ATOM 0 H PHE A 62 6.374 3.292 3.912 1.00 0.14 H new ATOM 0 HA PHE A 62 6.660 1.307 1.955 1.00 0.13 H new ATOM 0 HB2 PHE A 62 4.622 1.672 3.272 1.00 0.14 H new ATOM 0 HB3 PHE A 62 4.403 3.256 2.553 1.00 0.14 H new ATOM 0 HD1 PHE A 62 4.224 -0.380 1.921 1.00 0.16 H new ATOM 0 HD2 PHE A 62 3.510 3.506 0.338 1.00 0.15 H new ATOM 0 HE1 PHE A 62 2.881 -1.365 0.127 1.00 0.18 H new ATOM 0 HE2 PHE A 62 2.158 2.521 -1.461 1.00 0.16 H new ATOM 0 HZ PHE A 62 1.890 0.043 -1.581 1.00 0.17 H new ATOM 832 N ARG A 63 6.157 4.377 0.849 1.00 0.12 N ATOM 833 CA ARG A 63 6.369 5.311 -0.239 1.00 0.15 C ATOM 834 C ARG A 63 7.809 5.237 -0.744 1.00 0.14 C ATOM 835 O ARG A 63 8.042 4.969 -1.915 1.00 0.16 O ATOM 836 CB ARG A 63 6.019 6.715 0.283 1.00 0.21 C ATOM 837 CG ARG A 63 6.389 7.885 -0.615 1.00 0.42 C ATOM 838 CD ARG A 63 7.827 8.337 -0.391 1.00 0.39 C ATOM 839 NE ARG A 63 8.020 9.740 -0.749 1.00 0.76 N ATOM 840 CZ ARG A 63 8.909 10.175 -1.644 1.00 1.06 C ATOM 841 NH1 ARG A 63 9.710 9.320 -2.269 1.00 1.44 N ATOM 842 NH2 ARG A 63 9.003 11.472 -1.906 1.00 1.37 N ATOM 0 H ARG A 63 5.725 4.798 1.672 1.00 0.12 H new ATOM 0 HA ARG A 63 5.732 5.065 -1.089 1.00 0.15 H new ATOM 0 HB2 ARG A 63 4.945 6.753 0.467 1.00 0.21 H new ATOM 0 HB3 ARG A 63 6.512 6.854 1.245 1.00 0.21 H new ATOM 0 HG2 ARG A 63 6.256 7.599 -1.658 1.00 0.42 H new ATOM 0 HG3 ARG A 63 5.712 8.718 -0.424 1.00 0.42 H new ATOM 0 HD2 ARG A 63 8.095 8.189 0.655 1.00 0.39 H new ATOM 0 HD3 ARG A 63 8.499 7.716 -0.983 1.00 0.39 H new ATOM 0 HE ARG A 63 7.436 10.434 -0.283 1.00 0.76 H new ATOM 0 HH11 ARG A 63 9.649 8.322 -2.066 1.00 1.44 H new ATOM 0 HH12 ARG A 63 10.387 9.661 -2.952 1.00 1.44 H new ATOM 0 HH21 ARG A 63 8.396 12.135 -1.424 1.00 1.37 H new ATOM 0 HH22 ARG A 63 9.682 11.806 -2.590 1.00 1.37 H new ATOM 856 N SER A 64 8.745 5.498 0.157 1.00 0.13 N ATOM 857 CA SER A 64 10.177 5.423 -0.135 1.00 0.16 C ATOM 858 C SER A 64 10.527 4.210 -1.008 1.00 0.17 C ATOM 859 O SER A 64 11.175 4.345 -2.045 1.00 0.28 O ATOM 860 CB SER A 64 10.974 5.370 1.173 1.00 0.21 C ATOM 861 OG SER A 64 12.372 5.404 0.930 1.00 1.30 O ATOM 0 H SER A 64 8.536 5.770 1.118 1.00 0.13 H new ATOM 0 HA SER A 64 10.444 6.319 -0.696 1.00 0.16 H new ATOM 0 HB2 SER A 64 10.693 6.211 1.806 1.00 0.21 H new ATOM 0 HB3 SER A 64 10.720 4.461 1.719 1.00 0.21 H new ATOM 0 HG SER A 64 12.853 5.370 1.783 1.00 1.30 H new ATOM 867 N TRP A 65 10.077 3.037 -0.598 1.00 0.13 N ATOM 868 CA TRP A 65 10.364 1.809 -1.327 1.00 0.14 C ATOM 869 C TRP A 65 9.501 1.678 -2.582 1.00 0.13 C ATOM 870 O TRP A 65 10.021 1.502 -3.679 1.00 0.15 O ATOM 871 CB TRP A 65 10.192 0.614 -0.385 1.00 0.17 C ATOM 872 CG TRP A 65 9.878 -0.692 -1.054 1.00 0.17 C ATOM 873 CD1 TRP A 65 10.745 -1.588 -1.601 1.00 0.20 C ATOM 874 CD2 TRP A 65 8.584 -1.248 -1.213 1.00 0.16 C ATOM 875 NE1 TRP A 65 10.053 -2.680 -2.077 1.00 0.19 N ATOM 876 CE2 TRP A 65 8.722 -2.484 -1.857 1.00 0.16 C ATOM 877 CE3 TRP A 65 7.323 -0.807 -0.865 1.00 0.19 C ATOM 878 CZ2 TRP A 65 7.630 -3.288 -2.161 1.00 0.17 C ATOM 879 CZ3 TRP A 65 6.237 -1.596 -1.164 1.00 0.23 C ATOM 880 CH2 TRP A 65 6.395 -2.829 -1.807 1.00 0.21 C ATOM 0 H TRP A 65 9.509 2.907 0.239 1.00 0.13 H new ATOM 0 HA TRP A 65 11.397 1.836 -1.675 1.00 0.14 H new ATOM 0 HB2 TRP A 65 11.107 0.495 0.195 1.00 0.17 H new ATOM 0 HB3 TRP A 65 9.394 0.842 0.322 1.00 0.17 H new ATOM 0 HD1 TRP A 65 11.816 -1.461 -1.654 1.00 0.20 H new ATOM 0 HE1 TRP A 65 10.468 -3.499 -2.521 1.00 0.19 H new ATOM 0 HE3 TRP A 65 7.192 0.142 -0.366 1.00 0.19 H new ATOM 0 HZ2 TRP A 65 7.754 -4.239 -2.658 1.00 0.17 H new ATOM 0 HZ3 TRP A 65 5.246 -1.259 -0.898 1.00 0.23 H new ATOM 0 HH2 TRP A 65 5.524 -3.428 -2.027 1.00 0.21 H new ATOM 891 N TRP A 66 8.196 1.835 -2.428 1.00 0.12 N ATOM 892 CA TRP A 66 7.241 1.515 -3.483 1.00 0.13 C ATOM 893 C TRP A 66 7.266 2.549 -4.597 1.00 0.12 C ATOM 894 O TRP A 66 6.912 2.248 -5.734 1.00 0.19 O ATOM 895 CB TRP A 66 5.835 1.429 -2.893 1.00 0.16 C ATOM 896 CG TRP A 66 4.810 0.816 -3.797 1.00 0.19 C ATOM 897 CD1 TRP A 66 3.648 1.392 -4.183 1.00 0.23 C ATOM 898 CD2 TRP A 66 4.836 -0.477 -4.417 1.00 0.24 C ATOM 899 NE1 TRP A 66 2.943 0.546 -4.989 1.00 0.26 N ATOM 900 CE2 TRP A 66 3.647 -0.602 -5.149 1.00 0.27 C ATOM 901 CE3 TRP A 66 5.733 -1.540 -4.427 1.00 0.30 C ATOM 902 CZ2 TRP A 66 3.332 -1.732 -5.877 1.00 0.34 C ATOM 903 CZ3 TRP A 66 5.419 -2.673 -5.154 1.00 0.38 C ATOM 904 CH2 TRP A 66 4.226 -2.760 -5.871 1.00 0.39 C ATOM 0 H TRP A 66 7.767 2.187 -1.572 1.00 0.12 H new ATOM 0 HA TRP A 66 7.525 0.554 -3.912 1.00 0.13 H new ATOM 0 HB2 TRP A 66 5.878 0.850 -1.971 1.00 0.16 H new ATOM 0 HB3 TRP A 66 5.507 2.433 -2.624 1.00 0.16 H new ATOM 0 HD1 TRP A 66 3.324 2.381 -3.894 1.00 0.23 H new ATOM 0 HE1 TRP A 66 2.033 0.745 -5.404 1.00 0.26 H new ATOM 0 HE3 TRP A 66 6.660 -1.481 -3.876 1.00 0.30 H new ATOM 0 HZ2 TRP A 66 2.408 -1.799 -6.432 1.00 0.34 H new ATOM 0 HZ3 TRP A 66 6.109 -3.504 -5.167 1.00 0.38 H new ATOM 0 HH2 TRP A 66 4.007 -3.657 -6.431 1.00 0.39 H new ATOM 915 N ASN A 67 7.725 3.753 -4.287 1.00 0.17 N ATOM 916 CA ASN A 67 7.688 4.845 -5.248 1.00 0.17 C ATOM 917 C ASN A 67 8.978 4.908 -6.035 1.00 0.18 C ATOM 918 O ASN A 67 9.143 5.740 -6.923 1.00 0.22 O ATOM 919 CB ASN A 67 7.458 6.181 -4.562 1.00 0.20 C ATOM 920 CG ASN A 67 5.994 6.497 -4.403 1.00 0.23 C ATOM 921 OD1 ASN A 67 5.390 7.146 -5.252 1.00 0.31 O ATOM 922 ND2 ASN A 67 5.410 6.023 -3.321 1.00 0.38 N ATOM 0 H ASN A 67 8.126 3.998 -3.381 1.00 0.17 H new ATOM 0 HA ASN A 67 6.856 4.650 -5.925 1.00 0.17 H new ATOM 0 HB2 ASN A 67 7.934 6.170 -3.581 1.00 0.20 H new ATOM 0 HB3 ASN A 67 7.937 6.971 -5.140 1.00 0.20 H new ATOM 0 HD21 ASN A 67 4.416 6.191 -3.163 1.00 0.38 H new ATOM 0 HD22 ASN A 67 5.952 5.489 -2.642 1.00 0.38 H new ATOM 929 N SER A 68 9.905 4.048 -5.687 1.00 0.18 N ATOM 930 CA SER A 68 11.145 3.965 -6.426 1.00 0.22 C ATOM 931 C SER A 68 11.026 2.914 -7.517 1.00 0.22 C ATOM 932 O SER A 68 11.811 2.879 -8.464 1.00 0.24 O ATOM 933 CB SER A 68 12.298 3.634 -5.482 1.00 0.25 C ATOM 934 OG SER A 68 12.352 4.554 -4.402 1.00 0.85 O ATOM 0 H SER A 68 9.827 3.400 -4.903 1.00 0.18 H new ATOM 0 HA SER A 68 11.350 4.929 -6.892 1.00 0.22 H new ATOM 0 HB2 SER A 68 12.178 2.622 -5.096 1.00 0.25 H new ATOM 0 HB3 SER A 68 13.240 3.656 -6.031 1.00 0.25 H new ATOM 0 HG SER A 68 12.073 4.106 -3.576 1.00 0.85 H new ATOM 940 N ARG A 69 10.023 2.069 -7.366 1.00 0.20 N ATOM 941 CA ARG A 69 9.816 0.950 -8.256 1.00 0.22 C ATOM 942 C ARG A 69 8.536 1.118 -9.064 1.00 0.24 C ATOM 943 O ARG A 69 8.556 1.242 -10.287 1.00 0.27 O ATOM 944 CB ARG A 69 9.759 -0.343 -7.445 1.00 0.22 C ATOM 945 CG ARG A 69 9.427 -0.146 -5.972 1.00 0.29 C ATOM 946 CD ARG A 69 8.972 -1.436 -5.322 1.00 0.22 C ATOM 947 NE ARG A 69 9.962 -2.500 -5.453 1.00 0.84 N ATOM 948 CZ ARG A 69 9.650 -3.771 -5.692 1.00 0.99 C ATOM 949 NH1 ARG A 69 8.378 -4.120 -5.832 1.00 0.97 N ATOM 950 NH2 ARG A 69 10.602 -4.686 -5.797 1.00 1.70 N ATOM 0 H ARG A 69 9.330 2.142 -6.621 1.00 0.20 H new ATOM 0 HA ARG A 69 10.650 0.906 -8.956 1.00 0.22 H new ATOM 0 HB2 ARG A 69 9.013 -1.003 -7.888 1.00 0.22 H new ATOM 0 HB3 ARG A 69 10.721 -0.850 -7.524 1.00 0.22 H new ATOM 0 HG2 ARG A 69 10.304 0.235 -5.449 1.00 0.29 H new ATOM 0 HG3 ARG A 69 8.645 0.607 -5.873 1.00 0.29 H new ATOM 0 HD2 ARG A 69 8.771 -1.257 -4.266 1.00 0.22 H new ATOM 0 HD3 ARG A 69 8.034 -1.757 -5.775 1.00 0.22 H new ATOM 0 HE ARG A 69 10.948 -2.256 -5.356 1.00 0.84 H new ATOM 0 HH11 ARG A 69 7.645 -3.415 -5.756 1.00 0.97 H new ATOM 0 HH12 ARG A 69 8.133 -5.093 -6.015 1.00 0.97 H new ATOM 0 HH21 ARG A 69 11.581 -4.418 -5.695 1.00 1.70 H new ATOM 0 HH22 ARG A 69 10.356 -5.659 -5.980 1.00 1.70 H new ATOM 964 N THR A 70 7.428 1.127 -8.352 1.00 0.24 N ATOM 965 CA THR A 70 6.104 1.114 -8.957 1.00 0.26 C ATOM 966 C THR A 70 5.433 2.474 -8.923 1.00 0.25 C ATOM 967 O THR A 70 5.025 3.004 -9.957 1.00 0.29 O ATOM 968 CB THR A 70 5.214 0.150 -8.185 1.00 0.27 C ATOM 969 OG1 THR A 70 5.905 -1.088 -7.977 1.00 0.33 O ATOM 970 CG2 THR A 70 3.909 -0.093 -8.913 1.00 0.31 C ATOM 0 H THR A 70 7.416 1.144 -7.332 1.00 0.24 H new ATOM 0 HA THR A 70 6.233 0.814 -9.997 1.00 0.26 H new ATOM 0 HB THR A 70 4.979 0.598 -7.219 1.00 0.27 H new ATOM 0 HG1 THR A 70 5.479 -1.581 -7.245 1.00 0.33 H new ATOM 0 HG21 THR A 70 3.295 -0.785 -8.337 1.00 0.31 H new ATOM 0 HG22 THR A 70 3.377 0.851 -9.032 1.00 0.31 H new ATOM 0 HG23 THR A 70 4.114 -0.520 -9.895 1.00 0.31 H new ATOM 978 N LYS A 71 5.292 2.997 -7.704 1.00 0.24 N ATOM 979 CA LYS A 71 4.613 4.262 -7.441 1.00 0.27 C ATOM 980 C LYS A 71 3.109 4.089 -7.532 1.00 0.30 C ATOM 981 O LYS A 71 2.372 5.055 -7.721 1.00 0.52 O ATOM 982 CB LYS A 71 5.079 5.345 -8.386 1.00 0.32 C ATOM 983 CG LYS A 71 6.585 5.522 -8.382 1.00 0.35 C ATOM 984 CD LYS A 71 7.058 6.661 -9.265 1.00 0.46 C ATOM 985 CE LYS A 71 6.620 8.007 -8.717 1.00 0.93 C ATOM 986 NZ LYS A 71 7.062 9.134 -9.579 1.00 1.20 N ATOM 0 H LYS A 71 5.652 2.546 -6.862 1.00 0.24 H new ATOM 0 HA LYS A 71 4.868 4.571 -6.427 1.00 0.27 H new ATOM 0 HB2 LYS A 71 4.749 5.105 -9.397 1.00 0.32 H new ATOM 0 HB3 LYS A 71 4.606 6.288 -8.112 1.00 0.32 H new ATOM 0 HG2 LYS A 71 6.920 5.700 -7.360 1.00 0.35 H new ATOM 0 HG3 LYS A 71 7.054 4.596 -8.714 1.00 0.35 H new ATOM 0 HD2 LYS A 71 8.145 6.635 -9.344 1.00 0.46 H new ATOM 0 HD3 LYS A 71 6.662 6.531 -10.272 1.00 0.46 H new ATOM 0 HE2 LYS A 71 5.534 8.025 -8.627 1.00 0.93 H new ATOM 0 HE3 LYS A 71 7.025 8.138 -7.714 1.00 0.93 H new ATOM 0 HZ1 LYS A 71 6.741 10.033 -9.167 1.00 1.20 H new ATOM 0 HZ2 LYS A 71 8.100 9.134 -9.645 1.00 1.20 H new ATOM 0 HZ3 LYS A 71 6.655 9.024 -10.530 1.00 1.20 H new ATOM 1000 N MET A 72 2.683 2.838 -7.365 1.00 0.31 N ATOM 1001 CA MET A 72 1.271 2.454 -7.332 1.00 0.32 C ATOM 1002 C MET A 72 0.416 3.188 -8.367 1.00 0.39 C ATOM 1003 O MET A 72 0.716 3.188 -9.565 1.00 0.72 O ATOM 1004 CB MET A 72 0.669 2.626 -5.916 1.00 0.35 C ATOM 1005 CG MET A 72 1.251 3.777 -5.107 1.00 0.40 C ATOM 1006 SD MET A 72 -0.017 4.744 -4.271 1.00 1.11 S ATOM 1007 CE MET A 72 1.003 5.841 -3.288 1.00 1.20 C ATOM 0 H MET A 72 3.319 2.049 -7.247 1.00 0.31 H new ATOM 0 HA MET A 72 1.250 1.397 -7.599 1.00 0.32 H new ATOM 0 HB2 MET A 72 -0.407 2.775 -6.010 1.00 0.35 H new ATOM 0 HB3 MET A 72 0.815 1.700 -5.360 1.00 0.35 H new ATOM 0 HG2 MET A 72 1.948 3.381 -4.368 1.00 0.40 H new ATOM 0 HG3 MET A 72 1.823 4.428 -5.768 1.00 0.40 H new ATOM 0 HE1 MET A 72 0.365 6.508 -2.708 1.00 1.20 H new ATOM 0 HE2 MET A 72 1.623 5.253 -2.612 1.00 1.20 H new ATOM 0 HE3 MET A 72 1.642 6.431 -3.946 1.00 1.20 H new