USER MOD reduce.3.24.130724 H: found=0, std=0, add=539, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 536 hydrogens (19 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: P 4 M3L H2 : P 4 M3L N : P 3 THR C :(H bumps) USER MOD NoAdj-H: P 4 M3L H : P 4 M3L N : P 3 THR C :(H bumps) USER MOD Set 1.1: A 74 LYS NZ :NH3+ -166:sc=-0.00742 (180deg=-0.227) USER MOD Set 1.2: A 78 ASN : amide:sc= -0.163 K(o=-0.17,f=-1.4) USER MOD Set 2.1: A 42 CYS SG : rot -93:sc= -62! USER MOD Set 2.2: A 73 CYS SG : rot -148:sc= -49.3! USER MOD Set 3.1: A 33 ASN : amide:sc= -7.3! C(o=-36!,f=-33!) USER MOD Set 3.2: A 36 TYR OH : rot -39:sc= -0.429 USER MOD Set 3.3: A 39 MET CE :methyl 139:sc= -4.42 (180deg=-5.43!) USER MOD Set 3.4: A 53 HIS : no HD1:sc= -24! C(o=-36!,f=-40!) USER MOD Set 4.1: A 29 CYS SG : rot -122:sc= -37! USER MOD Set 4.2: A 31 CYS SG : rot 84:sc= -38.8! USER MOD Set 4.3: A 56 CYS SG : rot -111:sc= -40.9! USER MOD Single : A 24 GLN : amide:sc= -0.298 X(o=-0.3,f=-0.3) USER MOD Single : A 28 TYR OH : rot 77:sc= 0.901 USER MOD Single : A 35 SER OG : rot -62:sc= -0.32 USER MOD Single : A 44 ASN : amide:sc= -20! C(o=-20!,f=-17!) USER MOD Single : A 54 TYR OH : rot 180:sc= -0.602 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.42) USER MOD Single : A 64 LYS NZ :NH3+ 155:sc= -0.0762 (180deg=-0.472) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 2:sc= 1.2 USER MOD Single : A 71 LYS NZ :NH3+ 153:sc= -0.124 (180deg=-0.895) USER MOD Single : A 79 GLN : amide:sc= -1.11! K(o=-1.1!,f=-0.14) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 157:sc= -0.0352 (180deg=-0.319) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : P 1 ALA N :NH3+ 165:sc= -1.01 (180deg=-1.16) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD Single : P 5 GLN : amide:sc= -1.6 K(o=-1.6,f=-9.7!) USER MOD Single : P 6 THR OG1 : rot -26:sc= -0.0338 USER MOD Single : P 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -6.568 18.365 3.103 1.00 25.00 N ATOM 2 CA GLN A 24 -5.337 18.453 2.328 1.00 25.00 C ATOM 3 C GLN A 24 -5.215 17.247 1.407 1.00 25.00 C ATOM 4 O GLN A 24 -5.695 16.159 1.730 1.00 25.00 O ATOM 5 CB GLN A 24 -4.130 18.529 3.266 1.00 50.00 C ATOM 6 CG GLN A 24 -4.288 19.731 4.205 1.00 50.00 C ATOM 7 CD GLN A 24 -4.556 20.998 3.396 1.00 50.00 C ATOM 8 OE1 GLN A 24 -3.748 21.377 2.549 1.00 50.00 O ATOM 9 NE2 GLN A 24 -5.651 21.677 3.605 1.00 50.00 N ATOM 0 HA GLN A 24 -5.364 19.357 1.720 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -4.048 17.609 3.845 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -3.211 18.624 2.687 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -5.109 19.554 4.900 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -3.385 19.856 4.803 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -6.320 21.362 4.307 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -5.837 22.523 3.066 1.00 50.00 H new ATOM 18 N GLU A 25 -4.591 17.451 0.251 1.00 50.00 N ATOM 19 CA GLU A 25 -4.436 16.376 -0.721 1.00 50.00 C ATOM 20 C GLU A 25 -2.967 16.006 -0.907 1.00 50.00 C ATOM 21 O GLU A 25 -2.141 16.848 -1.260 1.00 50.00 O ATOM 22 CB GLU A 25 -5.043 16.813 -2.057 1.00 50.00 C ATOM 23 CG GLU A 25 -6.571 16.854 -1.925 1.00 50.00 C ATOM 24 CD GLU A 25 -7.234 16.953 -3.300 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.526 17.157 -4.275 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.446 16.826 -3.358 1.00 50.00 O ATOM 0 H GLU A 25 -4.188 18.344 -0.034 1.00 50.00 H new ATOM 0 HA GLU A 25 -4.956 15.493 -0.350 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.664 17.795 -2.339 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.752 16.120 -2.847 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -6.920 15.958 -1.412 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.865 17.707 -1.313 1.00 50.00 H new ATOM 33 N GLU A 26 -2.653 14.732 -0.661 1.00 12.50 N ATOM 34 CA GLU A 26 -1.284 14.237 -0.795 1.00 12.50 C ATOM 35 C GLU A 26 -1.262 12.884 -1.508 1.00 12.50 C ATOM 36 O GLU A 26 -1.917 11.936 -1.073 1.00 12.50 O ATOM 37 CB GLU A 26 -0.647 14.086 0.590 1.00 12.50 C ATOM 38 CG GLU A 26 -0.591 15.449 1.292 1.00 12.50 C ATOM 39 CD GLU A 26 0.222 15.356 2.587 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.670 14.267 2.917 1.00 50.00 O ATOM 41 OE2 GLU A 26 0.382 16.377 3.234 1.00 50.00 O ATOM 0 H GLU A 26 -3.329 14.026 -0.368 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.719 14.957 -1.387 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.224 13.382 1.190 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.358 13.675 0.495 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -0.143 16.188 0.628 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -1.602 15.791 1.515 1.00 12.50 H new ATOM 48 N VAL A 27 -0.496 12.803 -2.598 1.00 12.50 N ATOM 49 CA VAL A 27 -0.378 11.560 -3.366 1.00 12.50 C ATOM 50 C VAL A 27 0.357 10.507 -2.542 1.00 12.50 C ATOM 51 O VAL A 27 1.111 10.847 -1.630 1.00 12.50 O ATOM 52 CB VAL A 27 0.380 11.831 -4.670 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.760 10.510 -5.353 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.509 12.646 -5.612 1.00 16.66 C ATOM 0 H VAL A 27 0.051 13.580 -2.969 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.375 11.188 -3.603 1.00 12.50 H new ATOM 0 HB VAL A 27 1.290 12.386 -4.440 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.298 10.720 -6.278 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.396 9.926 -4.688 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.144 9.944 -5.579 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.027 12.841 -6.541 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.419 12.086 -5.829 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.770 13.592 -5.138 1.00 16.66 H new ATOM 64 N TYR A 28 0.129 9.230 -2.856 1.00 12.50 N ATOM 65 CA TYR A 28 0.778 8.153 -2.114 1.00 12.50 C ATOM 66 C TYR A 28 1.139 6.967 -3.021 1.00 12.50 C ATOM 67 O TYR A 28 2.271 6.874 -3.500 1.00 12.50 O ATOM 68 CB TYR A 28 -0.137 7.689 -0.978 1.00 12.50 C ATOM 69 CG TYR A 28 -0.184 8.746 0.103 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.972 9.057 0.833 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.383 9.413 0.379 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.928 10.032 1.837 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.426 10.390 1.381 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.272 10.698 2.110 1.00 12.50 C ATOM 75 OH TYR A 28 -0.319 11.659 3.100 1.00 12.50 O ATOM 0 H TYR A 28 -0.490 8.922 -3.606 1.00 12.50 H new ATOM 0 HA TYR A 28 1.709 8.542 -1.703 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.140 7.501 -1.360 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.228 6.749 -0.565 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.898 8.544 0.620 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.275 9.174 -0.181 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.819 10.270 2.400 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.351 10.906 1.591 1.00 12.50 H new ATOM 0 HH TYR A 28 0.084 12.489 2.770 1.00 12.50 H new ATOM 85 N CYS A 29 0.184 6.053 -3.235 1.00 12.50 N ATOM 86 CA CYS A 29 0.430 4.865 -4.065 1.00 12.50 C ATOM 87 C CYS A 29 0.966 5.243 -5.441 1.00 12.50 C ATOM 88 O CYS A 29 0.744 6.353 -5.924 1.00 12.50 O ATOM 89 CB CYS A 29 -0.856 4.017 -4.173 1.00 12.50 C ATOM 90 SG CYS A 29 -1.573 4.047 -5.862 1.00 12.50 S ATOM 0 H CYS A 29 -0.758 6.111 -2.849 1.00 12.50 H new ATOM 0 HA CYS A 29 1.199 4.263 -3.581 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.634 2.987 -3.894 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.594 4.388 -3.461 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.795 4.488 -5.807 1.00 12.50 H new ATOM 95 N PHE A 30 1.695 4.304 -6.054 1.00 12.50 N ATOM 96 CA PHE A 30 2.292 4.527 -7.371 1.00 12.50 C ATOM 97 C PHE A 30 1.234 4.938 -8.392 1.00 12.50 C ATOM 98 O PHE A 30 1.551 5.238 -9.542 1.00 12.50 O ATOM 99 CB PHE A 30 3.006 3.257 -7.839 1.00 16.66 C ATOM 100 CG PHE A 30 4.079 2.892 -6.838 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.286 3.605 -6.813 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.866 1.847 -5.931 1.00 16.66 C ATOM 103 CE1 PHE A 30 6.275 3.272 -5.881 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.857 1.515 -5.000 1.00 50.00 C ATOM 105 CZ PHE A 30 6.061 2.226 -4.974 1.00 50.00 C ATOM 0 H PHE A 30 1.885 3.383 -5.658 1.00 12.50 H new ATOM 0 HA PHE A 30 3.014 5.339 -7.286 1.00 12.50 H new ATOM 0 HB2 PHE A 30 2.292 2.440 -7.939 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.448 3.416 -8.823 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.452 4.411 -7.513 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.937 1.297 -5.950 1.00 16.66 H new ATOM 0 HE1 PHE A 30 7.204 3.822 -5.861 1.00 50.00 H new ATOM 0 HE2 PHE A 30 4.692 0.709 -4.301 1.00 50.00 H new ATOM 0 HZ PHE A 30 6.825 1.969 -4.255 1.00 50.00 H new ATOM 115 N CYS A 31 -0.015 4.973 -7.949 1.00 12.50 N ATOM 116 CA CYS A 31 -1.121 5.375 -8.803 1.00 12.50 C ATOM 117 C CYS A 31 -1.051 6.881 -9.031 1.00 12.50 C ATOM 118 O CYS A 31 -1.735 7.426 -9.897 1.00 12.50 O ATOM 119 CB CYS A 31 -2.450 4.996 -8.145 1.00 12.50 C ATOM 120 SG CYS A 31 -2.111 4.089 -6.590 1.00 12.50 S ATOM 0 H CYS A 31 -0.287 4.726 -6.998 1.00 12.50 H new ATOM 0 HA CYS A 31 -1.053 4.862 -9.762 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -3.036 5.891 -7.938 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -3.041 4.377 -8.820 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.900 4.939 -5.629 1.00 12.50 H new ATOM 125 N ARG A 32 -0.183 7.530 -8.250 1.00 12.50 N ATOM 126 CA ARG A 32 0.046 8.973 -8.353 1.00 12.50 C ATOM 127 C ARG A 32 -1.198 9.794 -8.001 1.00 12.50 C ATOM 128 O ARG A 32 -1.409 10.874 -8.555 1.00 12.50 O ATOM 129 CB ARG A 32 0.499 9.333 -9.774 1.00 12.50 C ATOM 130 CG ARG A 32 1.914 8.806 -10.032 1.00 12.50 C ATOM 131 CD ARG A 32 2.363 9.229 -11.433 1.00 50.00 C ATOM 132 NE ARG A 32 2.622 10.666 -11.469 1.00 50.00 N ATOM 133 CZ ARG A 32 2.855 11.294 -12.617 1.00 50.00 C ATOM 134 NH1 ARG A 32 2.858 10.630 -13.743 1.00 50.00 N ATOM 135 NH2 ARG A 32 3.079 12.580 -12.618 1.00 50.00 N ATOM 0 H ARG A 32 0.378 7.072 -7.532 1.00 12.50 H new ATOM 0 HA ARG A 32 0.823 9.221 -7.630 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.193 8.908 -10.502 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.477 10.415 -9.907 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.603 9.197 -9.283 1.00 12.50 H new ATOM 0 HG3 ARG A 32 1.932 7.720 -9.944 1.00 12.50 H new ATOM 0 HD2 ARG A 32 3.263 8.683 -11.714 1.00 50.00 H new ATOM 0 HD3 ARG A 32 1.594 8.973 -12.162 1.00 50.00 H new ATOM 0 HE ARG A 32 2.624 11.197 -10.598 1.00 50.00 H new ATOM 0 HH11 ARG A 32 2.681 9.625 -13.743 1.00 50.00 H new ATOM 0 HH12 ARG A 32 3.037 11.116 -14.621 1.00 50.00 H new ATOM 0 HH21 ARG A 32 3.075 13.099 -11.740 1.00 50.00 H new ATOM 0 HH22 ARG A 32 3.258 13.066 -13.497 1.00 50.00 H new ATOM 149 N ASN A 33 -2.005 9.310 -7.070 1.00 12.50 N ATOM 150 CA ASN A 33 -3.192 10.054 -6.667 1.00 12.50 C ATOM 151 C ASN A 33 -3.245 10.176 -5.151 1.00 12.50 C ATOM 152 O ASN A 33 -2.522 9.480 -4.436 1.00 12.50 O ATOM 153 CB ASN A 33 -4.473 9.402 -7.205 1.00 12.50 C ATOM 154 CG ASN A 33 -4.475 7.906 -6.937 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.848 7.119 -7.808 1.00 50.00 O ATOM 156 ND2 ASN A 33 -4.089 7.466 -5.779 1.00 50.00 N ATOM 0 H ASN A 33 -1.866 8.423 -6.586 1.00 12.50 H new ATOM 0 HA ASN A 33 -3.128 11.053 -7.098 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.344 9.860 -6.736 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.556 9.583 -8.277 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.094 6.464 -5.587 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -3.781 8.122 -5.061 1.00 50.00 H new ATOM 163 N VAL A 34 -4.071 11.098 -4.682 1.00 12.50 N ATOM 164 CA VAL A 34 -4.194 11.366 -3.256 1.00 12.50 C ATOM 165 C VAL A 34 -4.991 10.295 -2.521 1.00 12.50 C ATOM 166 O VAL A 34 -5.814 9.593 -3.111 1.00 12.50 O ATOM 167 CB VAL A 34 -4.865 12.721 -3.069 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.193 12.929 -1.594 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.918 13.825 -3.551 1.00 12.50 C ATOM 0 H VAL A 34 -4.670 11.677 -5.271 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.191 11.363 -2.829 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.788 12.757 -3.648 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.673 13.899 -1.461 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.867 12.141 -1.256 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.274 12.896 -1.009 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.394 14.796 -3.419 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -2.995 13.792 -2.972 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.690 13.673 -4.606 1.00 12.50 H new ATOM 179 N SER A 35 -4.733 10.191 -1.218 1.00 12.50 N ATOM 180 CA SER A 35 -5.418 9.221 -0.375 1.00 12.50 C ATOM 181 C SER A 35 -6.899 9.549 -0.275 1.00 12.50 C ATOM 182 O SER A 35 -7.300 10.387 0.533 1.00 12.50 O ATOM 183 CB SER A 35 -4.801 9.216 1.028 1.00 12.50 C ATOM 184 OG SER A 35 -5.802 8.915 1.999 1.00 12.50 O ATOM 0 H SER A 35 -4.052 10.769 -0.725 1.00 12.50 H new ATOM 0 HA SER A 35 -5.304 8.235 -0.826 1.00 12.50 H new ATOM 0 HB2 SER A 35 -3.999 8.479 1.079 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.355 10.187 1.242 1.00 12.50 H new ATOM 0 HG SER A 35 -6.493 9.610 1.983 1.00 12.50 H new ATOM 190 N TYR A 36 -7.716 8.873 -1.081 1.00 12.50 N ATOM 191 CA TYR A 36 -9.151 9.107 -1.033 1.00 12.50 C ATOM 192 C TYR A 36 -9.662 8.775 0.367 1.00 12.50 C ATOM 193 O TYR A 36 -10.581 9.417 0.883 1.00 12.50 O ATOM 194 CB TYR A 36 -9.897 8.246 -2.068 1.00 12.50 C ATOM 195 CG TYR A 36 -8.953 7.652 -3.094 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.260 8.478 -3.991 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.791 6.265 -3.156 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.405 7.910 -4.949 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.937 5.698 -4.109 1.00 12.50 C ATOM 200 CZ TYR A 36 -7.245 6.519 -5.005 1.00 12.50 C ATOM 201 OH TYR A 36 -6.406 5.956 -5.944 1.00 12.50 O ATOM 0 H TYR A 36 -7.414 8.174 -1.760 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.338 10.155 -1.269 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.429 7.444 -1.557 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.647 8.854 -2.574 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.384 9.550 -3.945 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.326 5.629 -2.467 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -6.872 8.544 -5.642 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.812 4.626 -4.152 1.00 12.50 H new ATOM 0 HH TYR A 36 -6.492 6.440 -6.792 1.00 12.50 H new ATOM 211 N GLY A 37 -9.046 7.760 0.971 1.00 16.66 N ATOM 212 CA GLY A 37 -9.423 7.323 2.311 1.00 16.66 C ATOM 213 C GLY A 37 -8.933 5.902 2.577 1.00 16.66 C ATOM 214 O GLY A 37 -8.114 5.674 3.468 1.00 16.66 O ATOM 0 H GLY A 37 -8.284 7.226 0.553 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.001 8.002 3.052 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -10.507 7.365 2.420 1.00 16.66 H new ATOM 218 N PRO A 38 -9.419 4.954 1.811 1.00 12.50 N ATOM 219 CA PRO A 38 -9.029 3.517 1.940 1.00 12.50 C ATOM 220 C PRO A 38 -7.558 3.312 1.599 1.00 12.50 C ATOM 221 O PRO A 38 -7.224 2.950 0.475 1.00 12.50 O ATOM 222 CB PRO A 38 -9.941 2.786 0.938 1.00 50.00 C ATOM 223 CG PRO A 38 -10.994 3.768 0.534 1.00 50.00 C ATOM 224 CD PRO A 38 -10.398 5.155 0.738 1.00 50.00 C ATOM 0 HA PRO A 38 -9.148 3.144 2.957 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.373 2.447 0.072 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.388 1.902 1.393 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -11.283 3.620 -0.506 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.894 3.641 1.136 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -9.926 5.526 -0.171 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.160 5.881 1.021 1.00 50.00 H new ATOM 232 N MET A 39 -6.679 3.568 2.569 1.00 12.50 N ATOM 233 CA MET A 39 -5.245 3.420 2.334 1.00 12.50 C ATOM 234 C MET A 39 -4.610 2.424 3.295 1.00 12.50 C ATOM 235 O MET A 39 -5.265 1.880 4.182 1.00 12.50 O ATOM 236 CB MET A 39 -4.522 4.762 2.502 1.00 12.50 C ATOM 237 CG MET A 39 -5.255 5.872 1.745 1.00 12.50 C ATOM 238 SD MET A 39 -4.922 5.728 -0.025 1.00 12.50 S ATOM 239 CE MET A 39 -3.170 6.195 -0.001 1.00 12.50 C ATOM 0 H MET A 39 -6.930 3.874 3.509 1.00 12.50 H new ATOM 0 HA MET A 39 -5.139 3.055 1.312 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.460 5.017 3.560 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.500 4.678 2.134 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.327 5.804 1.929 1.00 12.50 H new ATOM 0 HG3 MET A 39 -4.931 6.847 2.107 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.612 5.551 -0.681 1.00 12.50 H new ATOM 0 HE2 MET A 39 -3.066 7.233 -0.317 1.00 12.50 H new ATOM 0 HE3 MET A 39 -2.777 6.083 1.010 1.00 12.50 H new ATOM 249 N VAL A 40 -3.309 2.220 3.101 1.00 12.50 N ATOM 250 CA VAL A 40 -2.516 1.320 3.931 1.00 12.50 C ATOM 251 C VAL A 40 -1.040 1.661 3.769 1.00 12.50 C ATOM 252 O VAL A 40 -0.629 2.158 2.723 1.00 12.50 O ATOM 253 CB VAL A 40 -2.743 -0.139 3.532 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.450 -0.314 2.038 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.806 -1.038 4.348 1.00 12.50 C ATOM 0 H VAL A 40 -2.775 2.676 2.361 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.823 1.445 4.969 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.779 -0.415 3.730 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.612 -1.354 1.755 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.115 0.327 1.459 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.415 -0.040 1.836 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -1.964 -2.079 4.067 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.771 -0.762 4.148 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.016 -0.913 5.410 1.00 12.50 H new ATOM 265 N ALA A 41 -0.250 1.401 4.803 1.00 12.50 N ATOM 266 CA ALA A 41 1.176 1.702 4.754 1.00 12.50 C ATOM 267 C ALA A 41 2.002 0.441 4.518 1.00 12.50 C ATOM 268 O ALA A 41 1.832 -0.562 5.209 1.00 12.50 O ATOM 269 CB ALA A 41 1.603 2.364 6.065 1.00 50.00 C ATOM 0 H ALA A 41 -0.568 0.986 5.679 1.00 12.50 H new ATOM 0 HA ALA A 41 1.354 2.381 3.921 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.669 2.589 6.029 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.042 3.288 6.206 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.403 1.688 6.896 1.00 50.00 H new ATOM 275 N CYS A 42 2.898 0.509 3.531 1.00 12.50 N ATOM 276 CA CYS A 42 3.759 -0.627 3.195 1.00 12.50 C ATOM 277 C CYS A 42 4.452 -1.174 4.443 1.00 12.50 C ATOM 278 O CYS A 42 5.357 -0.542 4.990 1.00 12.50 O ATOM 279 CB CYS A 42 4.830 -0.194 2.180 1.00 12.50 C ATOM 280 SG CYS A 42 5.091 -1.547 0.912 1.00 12.50 S ATOM 0 H CYS A 42 3.046 1.336 2.952 1.00 12.50 H new ATOM 0 HA CYS A 42 3.132 -1.408 2.764 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.522 0.727 1.684 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.767 0.019 2.695 1.00 12.50 H new ATOM 0 HG CYS A 42 6.061 -2.322 1.298 1.00 12.50 H new ATOM 285 N ASP A 43 4.030 -2.359 4.878 1.00 12.50 N ATOM 286 CA ASP A 43 4.629 -2.990 6.050 1.00 12.50 C ATOM 287 C ASP A 43 5.775 -3.894 5.616 1.00 12.50 C ATOM 288 O ASP A 43 5.896 -5.036 6.064 1.00 12.50 O ATOM 289 CB ASP A 43 3.573 -3.798 6.811 1.00 12.50 C ATOM 290 CG ASP A 43 3.739 -3.581 8.312 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.247 -2.578 8.803 1.00 12.50 O ATOM 292 OD2 ASP A 43 4.360 -4.417 8.948 1.00 12.50 O ATOM 0 H ASP A 43 3.282 -2.897 4.441 1.00 12.50 H new ATOM 0 HA ASP A 43 5.018 -2.217 6.713 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.574 -3.494 6.499 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.672 -4.857 6.574 1.00 12.50 H new ATOM 297 N ASN A 44 6.604 -3.361 4.724 1.00 12.50 N ATOM 298 CA ASN A 44 7.746 -4.099 4.191 1.00 12.50 C ATOM 299 C ASN A 44 9.059 -3.444 4.615 1.00 12.50 C ATOM 300 O ASN A 44 9.184 -2.219 4.564 1.00 12.50 O ATOM 301 CB ASN A 44 7.658 -4.104 2.660 1.00 12.50 C ATOM 302 CG ASN A 44 8.677 -5.059 2.037 1.00 12.50 C ATOM 303 OD1 ASN A 44 8.320 -5.888 1.208 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.931 -4.992 2.372 1.00 12.50 N ATOM 0 H ASN A 44 6.506 -2.416 4.353 1.00 12.50 H new ATOM 0 HA ASN A 44 7.724 -5.117 4.580 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.653 -4.395 2.354 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.827 -3.095 2.283 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.607 -5.626 1.946 1.00 12.50 H new ATOM 0 HD22 ASN A 44 10.239 -4.306 3.061 1.00 12.50 H new ATOM 311 N PRO A 45 10.045 -4.228 4.991 1.00 12.50 N ATOM 312 CA PRO A 45 11.391 -3.704 5.384 1.00 12.50 C ATOM 313 C PRO A 45 12.007 -2.837 4.279 1.00 12.50 C ATOM 314 O PRO A 45 13.114 -2.317 4.426 1.00 12.50 O ATOM 315 CB PRO A 45 12.235 -4.966 5.627 1.00 25.00 C ATOM 316 CG PRO A 45 11.461 -6.097 5.034 1.00 25.00 C ATOM 317 CD PRO A 45 9.990 -5.691 5.093 1.00 25.00 C ATOM 0 HA PRO A 45 11.336 -3.060 6.262 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.215 -4.876 5.159 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.403 -5.124 6.692 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.772 -6.283 4.006 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.632 -7.019 5.590 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.417 -6.131 4.277 1.00 25.00 H new ATOM 0 HD3 PRO A 45 9.520 -6.013 6.022 1.00 25.00 H new ATOM 325 N ALA A 46 11.265 -2.687 3.182 1.00 12.50 N ATOM 326 CA ALA A 46 11.695 -1.886 2.046 1.00 12.50 C ATOM 327 C ALA A 46 10.535 -0.996 1.594 1.00 12.50 C ATOM 328 O ALA A 46 10.425 0.145 2.041 1.00 12.50 O ATOM 329 CB ALA A 46 12.141 -2.799 0.899 1.00 50.00 C ATOM 0 H ALA A 46 10.349 -3.119 3.060 1.00 12.50 H new ATOM 0 HA ALA A 46 12.539 -1.261 2.337 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.461 -2.191 0.053 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.971 -3.423 1.232 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.309 -3.434 0.595 1.00 50.00 H new ATOM 335 N CYS A 47 9.659 -1.534 0.729 1.00 12.50 N ATOM 336 CA CYS A 47 8.491 -0.784 0.242 1.00 12.50 C ATOM 337 C CYS A 47 8.858 0.692 -0.018 1.00 12.50 C ATOM 338 O CYS A 47 8.794 1.518 0.894 1.00 12.50 O ATOM 339 CB CYS A 47 7.374 -0.834 1.297 1.00 12.50 C ATOM 340 SG CYS A 47 5.956 -1.907 0.780 1.00 12.50 S ATOM 0 H CYS A 47 9.737 -2.480 0.355 1.00 12.50 H new ATOM 0 HA CYS A 47 8.156 -1.239 -0.690 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.783 -1.206 2.237 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.011 0.176 1.485 1.00 12.50 H new ATOM 345 N PRO A 48 9.244 1.034 -1.225 1.00 12.50 N ATOM 346 CA PRO A 48 9.636 2.431 -1.595 1.00 12.50 C ATOM 347 C PRO A 48 8.768 3.507 -0.934 1.00 12.50 C ATOM 348 O PRO A 48 9.246 4.604 -0.644 1.00 12.50 O ATOM 349 CB PRO A 48 9.471 2.443 -3.113 1.00 25.00 C ATOM 350 CG PRO A 48 9.761 1.042 -3.541 1.00 25.00 C ATOM 351 CD PRO A 48 9.352 0.127 -2.378 1.00 25.00 C ATOM 0 HA PRO A 48 10.644 2.671 -1.255 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.463 2.743 -3.399 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.158 3.149 -3.580 1.00 25.00 H new ATOM 0 HG2 PRO A 48 9.204 0.791 -4.444 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.819 0.921 -3.774 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.406 -0.375 -2.580 1.00 25.00 H new ATOM 0 HD3 PRO A 48 10.095 -0.652 -2.204 1.00 25.00 H new ATOM 359 N PHE A 49 7.499 3.185 -0.692 1.00 12.50 N ATOM 360 CA PHE A 49 6.581 4.129 -0.054 1.00 12.50 C ATOM 361 C PHE A 49 5.930 3.464 1.158 1.00 12.50 C ATOM 362 O PHE A 49 6.179 2.291 1.427 1.00 12.50 O ATOM 363 CB PHE A 49 5.508 4.573 -1.057 1.00 50.00 C ATOM 364 CG PHE A 49 5.947 5.836 -1.757 1.00 50.00 C ATOM 365 CD1 PHE A 49 5.738 7.083 -1.155 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.560 5.759 -3.014 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.141 8.253 -1.811 1.00 50.00 C ATOM 368 CE2 PHE A 49 6.961 6.929 -3.671 1.00 50.00 C ATOM 369 CZ PHE A 49 6.752 8.174 -3.069 1.00 50.00 C ATOM 0 H PHE A 49 7.084 2.283 -0.926 1.00 12.50 H new ATOM 0 HA PHE A 49 7.134 5.008 0.276 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.333 3.784 -1.788 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.564 4.743 -0.540 1.00 50.00 H new ATOM 0 HD1 PHE A 49 5.266 7.142 -0.185 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.724 4.797 -3.477 1.00 50.00 H new ATOM 0 HE1 PHE A 49 5.981 9.215 -1.347 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.431 6.870 -4.642 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.062 9.076 -3.575 1.00 50.00 H new ATOM 379 N GLU A 50 5.102 4.209 1.891 1.00 12.50 N ATOM 380 CA GLU A 50 4.437 3.651 3.070 1.00 12.50 C ATOM 381 C GLU A 50 2.991 4.135 3.164 1.00 12.50 C ATOM 382 O GLU A 50 2.468 4.343 4.257 1.00 12.50 O ATOM 383 CB GLU A 50 5.210 4.020 4.345 1.00 12.50 C ATOM 384 CG GLU A 50 6.250 2.930 4.643 1.00 12.50 C ATOM 385 CD GLU A 50 6.862 3.134 6.029 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.952 4.273 6.461 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.237 2.145 6.639 1.00 12.50 O ATOM 0 H GLU A 50 4.878 5.184 1.694 1.00 12.50 H new ATOM 0 HA GLU A 50 4.424 2.566 2.970 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.703 4.984 4.219 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.522 4.121 5.184 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.781 1.948 4.588 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.034 2.952 3.886 1.00 12.50 H new ATOM 394 N TRP A 51 2.350 4.291 2.006 1.00 12.50 N ATOM 395 CA TRP A 51 0.954 4.725 1.940 1.00 12.50 C ATOM 396 C TRP A 51 0.394 4.417 0.549 1.00 12.50 C ATOM 397 O TRP A 51 0.955 4.838 -0.463 1.00 12.50 O ATOM 398 CB TRP A 51 0.836 6.225 2.238 1.00 12.50 C ATOM 399 CG TRP A 51 0.965 6.467 3.714 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.875 7.290 4.284 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.185 5.899 4.817 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.710 7.264 5.656 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.683 6.423 6.034 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.892 4.992 4.879 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.136 6.062 7.267 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.444 4.628 6.120 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.931 5.162 7.311 1.00 12.50 C ATOM 0 H TRP A 51 2.778 4.122 1.096 1.00 12.50 H new ATOM 0 HA TRP A 51 0.379 4.185 2.693 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.611 6.773 1.702 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.123 6.601 1.882 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.612 7.874 3.752 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.279 7.802 6.310 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.295 4.574 3.968 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.536 6.476 8.181 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.269 3.932 6.156 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.360 4.878 8.260 1.00 12.50 H new ATOM 418 N PHE A 52 -0.693 3.645 0.507 1.00 12.50 N ATOM 419 CA PHE A 52 -1.305 3.250 -0.765 1.00 12.50 C ATOM 420 C PHE A 52 -2.809 3.066 -0.591 1.00 12.50 C ATOM 421 O PHE A 52 -3.257 2.600 0.449 1.00 12.50 O ATOM 422 CB PHE A 52 -0.686 1.934 -1.261 1.00 12.50 C ATOM 423 CG PHE A 52 0.821 2.027 -1.197 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.465 2.019 0.043 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.572 2.133 -2.374 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.855 2.116 0.110 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.966 2.227 -2.303 1.00 12.50 C ATOM 428 CZ PHE A 52 3.605 2.219 -1.059 1.00 12.50 C ATOM 0 H PHE A 52 -1.167 3.282 1.334 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.121 4.036 -1.497 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.035 1.103 -0.649 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.005 1.733 -2.284 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.886 1.938 0.951 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.077 2.142 -3.334 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.350 2.111 1.070 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.549 2.306 -3.209 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.681 2.293 -1.005 1.00 12.50 H new ATOM 438 N HIS A 53 -3.579 3.431 -1.618 1.00 12.50 N ATOM 439 CA HIS A 53 -5.038 3.301 -1.559 1.00 12.50 C ATOM 440 C HIS A 53 -5.479 1.888 -1.891 1.00 12.50 C ATOM 441 O HIS A 53 -4.734 1.113 -2.485 1.00 12.50 O ATOM 442 CB HIS A 53 -5.732 4.252 -2.549 1.00 12.50 C ATOM 443 CG HIS A 53 -4.904 5.483 -2.786 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.607 5.420 -3.241 1.00 12.50 N ATOM 445 CD2 HIS A 53 -5.188 6.812 -2.648 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.152 6.677 -3.361 1.00 12.50 C ATOM 447 NE2 HIS A 53 -4.078 7.568 -3.012 1.00 12.50 N ATOM 0 H HIS A 53 -3.222 3.815 -2.493 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.324 3.555 -0.538 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.902 3.737 -3.494 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.710 4.537 -2.160 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -6.131 7.215 -2.308 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -2.159 6.934 -3.699 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -3.992 8.584 -3.012 1.00 12.50 H new ATOM 456 N TYR A 54 -6.720 1.578 -1.530 1.00 12.50 N ATOM 457 CA TYR A 54 -7.285 0.271 -1.819 1.00 12.50 C ATOM 458 C TYR A 54 -7.739 0.261 -3.269 1.00 12.50 C ATOM 459 O TYR A 54 -7.875 -0.796 -3.889 1.00 12.50 O ATOM 460 CB TYR A 54 -8.446 -0.025 -0.868 1.00 12.50 C ATOM 461 CG TYR A 54 -7.922 -0.160 0.553 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.551 -0.004 0.824 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.806 -0.447 1.597 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.073 -0.134 2.127 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.324 -0.577 2.904 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.958 -0.420 3.169 1.00 50.00 C ATOM 467 OH TYR A 54 -6.485 -0.549 4.460 1.00 50.00 O ATOM 0 H TYR A 54 -7.349 2.213 -1.039 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.539 -0.509 -1.670 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.184 0.775 -0.919 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.950 -0.943 -1.169 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.866 0.217 0.019 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.860 -0.568 1.395 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.019 -0.014 2.331 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -9.007 -0.799 3.710 1.00 12.50 H new ATOM 0 HH TYR A 54 -7.231 -0.747 5.064 1.00 50.00 H new ATOM 477 N GLY A 55 -7.910 1.467 -3.812 1.00 12.50 N ATOM 478 CA GLY A 55 -8.275 1.631 -5.209 1.00 12.50 C ATOM 479 C GLY A 55 -6.999 1.527 -6.030 1.00 12.50 C ATOM 480 O GLY A 55 -6.995 1.030 -7.157 1.00 12.50 O ATOM 0 H GLY A 55 -7.800 2.342 -3.300 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.989 0.865 -5.511 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.756 2.596 -5.369 1.00 12.50 H new ATOM 484 N CYS A 56 -5.906 1.974 -5.408 1.00 12.50 N ATOM 485 CA CYS A 56 -4.581 1.913 -6.011 1.00 12.50 C ATOM 486 C CYS A 56 -4.172 0.450 -6.146 1.00 12.50 C ATOM 487 O CYS A 56 -3.718 0.009 -7.202 1.00 12.50 O ATOM 488 CB CYS A 56 -3.574 2.638 -5.098 1.00 12.50 C ATOM 489 SG CYS A 56 -2.440 3.699 -6.070 1.00 12.50 S ATOM 0 H CYS A 56 -5.918 2.386 -4.475 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.594 2.390 -6.991 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.112 3.247 -4.371 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -2.997 1.905 -4.535 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.241 3.198 -6.036 1.00 12.50 H new ATOM 494 N VAL A 57 -4.344 -0.290 -5.052 1.00 12.50 N ATOM 495 CA VAL A 57 -3.997 -1.705 -5.016 1.00 12.50 C ATOM 496 C VAL A 57 -5.259 -2.565 -5.051 1.00 12.50 C ATOM 497 O VAL A 57 -6.170 -2.300 -5.841 1.00 12.50 O ATOM 498 CB VAL A 57 -3.195 -1.993 -3.747 1.00 12.50 C ATOM 499 CG1 VAL A 57 -2.000 -1.038 -3.666 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.089 -1.787 -2.523 1.00 12.50 C ATOM 0 H VAL A 57 -4.723 0.071 -4.177 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.394 -1.950 -5.890 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.837 -3.022 -3.772 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.430 -1.245 -2.761 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.361 -1.180 -4.538 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.358 -0.009 -3.642 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.519 -1.992 -1.617 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.446 -0.757 -2.502 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.941 -2.465 -2.576 1.00 12.50 H new ATOM 510 N GLY A 58 -5.312 -3.597 -4.202 1.00 12.50 N ATOM 511 CA GLY A 58 -6.476 -4.476 -4.163 1.00 12.50 C ATOM 512 C GLY A 58 -6.663 -5.129 -2.796 1.00 12.50 C ATOM 513 O GLY A 58 -5.962 -6.081 -2.453 1.00 12.50 O ATOM 0 H GLY A 58 -4.572 -3.839 -3.543 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.369 -3.904 -4.415 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.369 -5.251 -4.922 1.00 12.50 H new ATOM 517 N LEU A 59 -7.639 -4.627 -2.030 1.00 12.50 N ATOM 518 CA LEU A 59 -7.938 -5.186 -0.715 1.00 12.50 C ATOM 519 C LEU A 59 -9.093 -4.457 -0.025 1.00 12.50 C ATOM 520 O LEU A 59 -9.010 -3.274 0.290 1.00 12.50 O ATOM 521 CB LEU A 59 -6.711 -5.203 0.226 1.00 12.50 C ATOM 522 CG LEU A 59 -5.731 -4.010 0.049 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.351 -2.790 -0.637 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.250 -3.576 1.435 1.00 12.50 C ATOM 0 H LEU A 59 -8.229 -3.840 -2.300 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.234 -6.217 -0.908 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.063 -5.214 1.257 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.162 -6.131 0.066 1.00 12.50 H new ATOM 0 HG LEU A 59 -4.922 -4.361 -0.592 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.603 -2.002 -0.723 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.699 -3.070 -1.631 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.193 -2.429 -0.046 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.560 -2.738 1.335 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.105 -3.271 2.038 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.742 -4.409 1.921 1.00 12.50 H new ATOM 536 N LYS A 60 -10.167 -5.189 0.236 1.00 12.50 N ATOM 537 CA LYS A 60 -11.318 -4.614 0.919 1.00 12.50 C ATOM 538 C LYS A 60 -11.024 -4.559 2.414 1.00 12.50 C ATOM 539 O LYS A 60 -11.184 -5.555 3.118 1.00 12.50 O ATOM 540 CB LYS A 60 -12.557 -5.468 0.658 1.00 50.00 C ATOM 541 CG LYS A 60 -13.812 -4.706 1.091 1.00 50.00 C ATOM 542 CD LYS A 60 -15.035 -5.616 0.949 1.00 50.00 C ATOM 543 CE LYS A 60 -16.306 -4.831 1.280 1.00 50.00 C ATOM 544 NZ LYS A 60 -17.490 -5.715 1.096 1.00 50.00 N ATOM 0 H LYS A 60 -10.266 -6.173 -0.012 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.506 -3.608 0.545 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.620 -5.720 -0.401 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -12.484 -6.408 1.205 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -13.710 -4.374 2.124 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -13.937 -3.812 0.480 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -15.092 -6.008 -0.067 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -14.942 -6.473 1.616 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -16.266 -4.466 2.306 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -16.386 -3.957 0.634 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -18.357 -5.186 1.320 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -17.529 -6.042 0.110 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -17.412 -6.536 1.730 1.00 50.00 H new ATOM 558 N GLN A 61 -10.561 -3.393 2.877 1.00 12.50 N ATOM 559 CA GLN A 61 -10.204 -3.203 4.286 1.00 12.50 C ATOM 560 C GLN A 61 -8.898 -3.925 4.603 1.00 12.50 C ATOM 561 O GLN A 61 -8.654 -5.029 4.110 1.00 12.50 O ATOM 562 CB GLN A 61 -11.305 -3.727 5.217 1.00 25.00 C ATOM 563 CG GLN A 61 -12.623 -3.013 4.919 1.00 25.00 C ATOM 564 CD GLN A 61 -13.704 -3.496 5.885 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.802 -4.692 6.162 1.00 50.00 O ATOM 566 NE2 GLN A 61 -14.526 -2.632 6.415 1.00 50.00 N ATOM 0 H GLN A 61 -10.425 -2.566 2.295 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.085 -2.132 4.452 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.425 -4.802 5.083 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.021 -3.565 6.257 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.493 -1.935 5.014 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -12.928 -3.208 3.891 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -14.443 -1.642 6.185 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.251 -2.947 7.060 1.00 50.00 H new ATOM 575 N ALA A 62 -8.065 -3.304 5.437 1.00 12.50 N ATOM 576 CA ALA A 62 -6.791 -3.908 5.819 1.00 12.50 C ATOM 577 C ALA A 62 -7.049 -5.202 6.591 1.00 12.50 C ATOM 578 O ALA A 62 -7.647 -5.177 7.669 1.00 12.50 O ATOM 579 CB ALA A 62 -5.977 -2.939 6.689 1.00 50.00 C ATOM 0 H ALA A 62 -8.247 -2.392 5.857 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.222 -4.129 4.916 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.031 -3.405 6.965 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -5.782 -2.024 6.130 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.540 -2.699 7.591 1.00 50.00 H new ATOM 585 N PRO A 63 -6.629 -6.327 6.059 1.00 16.66 N ATOM 586 CA PRO A 63 -6.835 -7.655 6.708 1.00 16.66 C ATOM 587 C PRO A 63 -6.482 -7.640 8.192 1.00 16.66 C ATOM 588 O PRO A 63 -5.671 -6.827 8.639 1.00 16.66 O ATOM 589 CB PRO A 63 -5.896 -8.583 5.935 1.00 16.66 C ATOM 590 CG PRO A 63 -5.755 -7.965 4.586 1.00 16.66 C ATOM 591 CD PRO A 63 -5.910 -6.455 4.778 1.00 16.66 C ATOM 0 HA PRO A 63 -7.879 -7.966 6.673 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -4.930 -8.667 6.432 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.308 -9.590 5.865 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.784 -8.202 4.151 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -6.513 -8.348 3.903 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.941 -5.956 4.813 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.471 -6.005 3.959 1.00 16.66 H new ATOM 599 N LYS A 64 -7.095 -8.551 8.945 1.00 25.00 N ATOM 600 CA LYS A 64 -6.849 -8.651 10.382 1.00 25.00 C ATOM 601 C LYS A 64 -5.355 -8.530 10.682 1.00 25.00 C ATOM 602 O LYS A 64 -4.957 -7.838 11.620 1.00 25.00 O ATOM 603 CB LYS A 64 -7.375 -9.994 10.898 1.00 25.00 C ATOM 604 CG LYS A 64 -7.169 -10.089 12.414 1.00 25.00 C ATOM 605 CD LYS A 64 -7.863 -11.346 12.951 1.00 25.00 C ATOM 606 CE LYS A 64 -6.997 -12.577 12.667 1.00 25.00 C ATOM 607 NZ LYS A 64 -5.791 -12.549 13.540 1.00 25.00 N ATOM 0 H LYS A 64 -7.765 -9.230 8.584 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.369 -7.836 10.885 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -8.434 -10.095 10.659 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -6.856 -10.813 10.400 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -6.104 -10.123 12.645 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -7.573 -9.202 12.902 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -8.033 -11.249 14.023 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -8.840 -11.461 12.482 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -7.569 -13.487 12.849 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -6.700 -12.591 11.618 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -5.438 -13.518 13.675 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -5.052 -11.970 13.093 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -6.040 -12.140 14.463 1.00 25.00 H new ATOM 621 N GLY A 65 -4.537 -9.203 9.876 1.00 25.00 N ATOM 622 CA GLY A 65 -3.088 -9.163 10.056 1.00 25.00 C ATOM 623 C GLY A 65 -2.502 -7.887 9.460 1.00 25.00 C ATOM 624 O GLY A 65 -2.808 -6.783 9.912 1.00 25.00 O ATOM 0 H GLY A 65 -4.851 -9.780 9.096 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.848 -9.217 11.118 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.634 -10.033 9.581 1.00 25.00 H new ATOM 628 N LYS A 66 -1.659 -8.043 8.439 1.00 12.50 N ATOM 629 CA LYS A 66 -1.041 -6.892 7.785 1.00 12.50 C ATOM 630 C LYS A 66 -1.160 -7.000 6.269 1.00 12.50 C ATOM 631 O LYS A 66 -1.096 -8.095 5.706 1.00 12.50 O ATOM 632 CB LYS A 66 0.447 -6.802 8.138 1.00 12.50 C ATOM 633 CG LYS A 66 0.660 -6.916 9.649 1.00 12.50 C ATOM 634 CD LYS A 66 2.150 -6.711 9.948 1.00 12.50 C ATOM 635 CE LYS A 66 2.427 -6.912 11.438 1.00 12.50 C ATOM 636 NZ LYS A 66 3.902 -7.015 11.649 1.00 12.50 N ATOM 0 H LYS A 66 -1.391 -8.947 8.050 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.564 -6.003 8.137 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.994 -7.596 7.629 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.853 -5.856 7.780 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.063 -6.170 10.173 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.333 -7.893 10.005 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.745 -7.413 9.363 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.453 -5.708 9.647 1.00 12.50 H new ATOM 0 HE2 LYS A 66 2.022 -6.079 12.012 1.00 12.50 H new ATOM 0 HE3 LYS A 66 1.932 -7.815 11.795 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 4.099 -7.152 12.661 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 4.274 -7.824 11.111 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 4.361 -6.141 11.322 1.00 12.50 H new ATOM 650 N TRP A 67 -1.287 -5.849 5.616 1.00 99.99 N ATOM 651 CA TRP A 67 -1.363 -5.799 4.160 1.00 99.99 C ATOM 652 C TRP A 67 -0.041 -5.259 3.633 1.00 99.99 C ATOM 653 O TRP A 67 0.747 -4.689 4.389 1.00 99.99 O ATOM 654 CB TRP A 67 -2.522 -4.898 3.714 1.00 99.99 C ATOM 655 CG TRP A 67 -2.343 -4.478 2.284 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.806 -3.303 1.885 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.688 -5.202 1.064 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.810 -3.252 0.505 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.333 -4.401 -0.048 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.260 -6.460 0.815 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.548 -4.828 -1.358 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.477 -6.895 -0.502 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.117 -6.082 -1.588 1.00 99.99 C ATOM 0 H TRP A 67 -1.339 -4.938 6.072 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.545 -6.798 3.763 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.467 -5.429 3.827 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.572 -4.017 4.354 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.434 -2.529 2.540 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.467 -2.460 -0.039 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.535 -7.097 1.642 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.276 -4.193 -2.189 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.924 -7.862 -0.681 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.280 -6.426 -2.599 1.00 99.99 H new ATOM 674 N TYR A 68 0.206 -5.445 2.345 1.00 99.99 N ATOM 675 CA TYR A 68 1.443 -4.968 1.753 1.00 99.99 C ATOM 676 C TYR A 68 1.164 -3.872 0.744 1.00 99.99 C ATOM 677 O TYR A 68 0.367 -4.043 -0.174 1.00 99.99 O ATOM 678 CB TYR A 68 2.184 -6.124 1.102 1.00 99.99 C ATOM 679 CG TYR A 68 3.017 -6.807 2.160 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.187 -6.196 2.631 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.618 -8.044 2.678 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.958 -6.822 3.617 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.389 -8.671 3.664 1.00 99.99 C ATOM 684 CZ TYR A 68 4.559 -8.060 4.133 1.00 99.99 C ATOM 685 OH TYR A 68 5.317 -8.678 5.105 1.00 99.99 O ATOM 0 H TYR A 68 -0.426 -5.917 1.698 1.00 99.99 H new ATOM 0 HA TYR A 68 2.071 -4.549 2.539 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.478 -6.828 0.661 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.819 -5.761 0.294 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.494 -5.240 2.232 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.716 -8.515 2.317 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.860 -6.350 3.979 1.00 99.99 H new ATOM 0 HE2 TYR A 68 3.082 -9.626 4.063 1.00 99.99 H new ATOM 0 HH TYR A 68 4.899 -9.529 5.354 1.00 99.99 H new ATOM 695 N CYS A 69 1.826 -2.741 0.954 1.00 99.99 N ATOM 696 CA CYS A 69 1.672 -1.561 0.110 1.00 99.99 C ATOM 697 C CYS A 69 1.320 -1.886 -1.342 1.00 99.99 C ATOM 698 O CYS A 69 0.622 -1.113 -1.993 1.00 99.99 O ATOM 699 CB CYS A 69 2.951 -0.730 0.154 1.00 99.99 C ATOM 700 SG CYS A 69 4.414 -1.767 0.586 1.00 99.99 S ATOM 0 H CYS A 69 2.489 -2.615 1.719 1.00 99.99 H new ATOM 0 HA CYS A 69 0.830 -0.999 0.514 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.112 -0.256 -0.814 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.842 0.070 0.886 1.00 99.99 H new ATOM 705 N SER A 70 1.803 -3.015 -1.845 1.00 99.99 N ATOM 706 CA SER A 70 1.526 -3.411 -3.222 1.00 99.99 C ATOM 707 C SER A 70 1.861 -4.883 -3.422 1.00 99.99 C ATOM 708 O SER A 70 2.569 -5.481 -2.607 1.00 99.99 O ATOM 709 CB SER A 70 2.356 -2.561 -4.190 1.00 99.99 C ATOM 710 OG SER A 70 1.793 -1.258 -4.277 1.00 99.99 O ATOM 0 H SER A 70 2.386 -3.670 -1.324 1.00 99.99 H new ATOM 0 HA SER A 70 0.466 -3.254 -3.423 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.388 -2.501 -3.845 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.376 -3.027 -5.175 1.00 99.99 H new ATOM 0 HG SER A 70 1.020 -1.195 -3.678 1.00 99.99 H new ATOM 716 N LYS A 71 1.360 -5.464 -4.510 1.00 99.99 N ATOM 717 CA LYS A 71 1.631 -6.867 -4.800 1.00 99.99 C ATOM 718 C LYS A 71 3.128 -7.134 -4.668 1.00 99.99 C ATOM 719 O LYS A 71 3.548 -8.232 -4.301 1.00 99.99 O ATOM 720 CB LYS A 71 1.151 -7.223 -6.211 1.00 99.99 C ATOM 721 CG LYS A 71 1.966 -6.450 -7.252 1.00 99.99 C ATOM 722 CD LYS A 71 1.477 -6.820 -8.654 1.00 99.99 C ATOM 723 CE LYS A 71 2.483 -6.332 -9.700 1.00 99.99 C ATOM 724 NZ LYS A 71 3.784 -7.034 -9.509 1.00 99.99 N ATOM 0 H LYS A 71 0.772 -4.991 -5.196 1.00 99.99 H new ATOM 0 HA LYS A 71 1.091 -7.490 -4.087 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.254 -8.295 -6.379 1.00 99.99 H new ATOM 0 HB3 LYS A 71 0.093 -6.984 -6.315 1.00 99.99 H new ATOM 0 HG2 LYS A 71 1.861 -5.377 -7.089 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.025 -6.686 -7.150 1.00 99.99 H new ATOM 0 HD2 LYS A 71 1.352 -7.900 -8.732 1.00 99.99 H new ATOM 0 HD3 LYS A 71 0.501 -6.372 -8.838 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.100 -6.521 -10.703 1.00 99.99 H new ATOM 0 HE3 LYS A 71 2.623 -5.255 -9.610 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 4.292 -7.077 -10.416 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 4.359 -6.516 -8.814 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 3.610 -7.999 -9.164 1.00 99.99 H new ATOM 738 N ASP A 72 3.924 -6.099 -4.948 1.00 99.99 N ATOM 739 CA ASP A 72 5.373 -6.196 -4.839 1.00 99.99 C ATOM 740 C ASP A 72 5.799 -5.904 -3.401 1.00 99.99 C ATOM 741 O ASP A 72 6.616 -6.624 -2.833 1.00 99.99 O ATOM 742 CB ASP A 72 6.035 -5.197 -5.797 1.00 99.99 C ATOM 743 CG ASP A 72 7.527 -5.500 -5.944 1.00 99.99 C ATOM 744 OD1 ASP A 72 7.876 -6.669 -6.002 1.00 99.99 O ATOM 745 OD2 ASP A 72 8.298 -4.557 -6.001 1.00 99.99 O ATOM 0 H ASP A 72 3.585 -5.186 -5.252 1.00 99.99 H new ATOM 0 HA ASP A 72 5.689 -7.204 -5.107 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.551 -5.245 -6.772 1.00 99.99 H new ATOM 0 HB3 ASP A 72 5.900 -4.182 -5.423 1.00 99.99 H new ATOM 750 N CYS A 73 5.215 -4.853 -2.818 1.00 12.50 N ATOM 751 CA CYS A 73 5.509 -4.475 -1.431 1.00 12.50 C ATOM 752 C CYS A 73 5.469 -5.723 -0.536 1.00 12.50 C ATOM 753 O CYS A 73 6.063 -5.745 0.535 1.00 12.50 O ATOM 754 CB CYS A 73 4.467 -3.446 -0.964 1.00 12.50 C ATOM 755 SG CYS A 73 5.177 -2.180 0.207 1.00 12.50 S ATOM 0 H CYS A 73 4.537 -4.249 -3.283 1.00 12.50 H new ATOM 0 HA CYS A 73 6.504 -4.034 -1.366 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.051 -2.937 -1.833 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.644 -3.966 -0.474 1.00 12.50 H new ATOM 0 HG CYS A 73 4.263 -1.814 1.056 1.00 12.50 H new ATOM 760 N LYS A 74 4.782 -6.774 -1.005 1.00 12.50 N ATOM 761 CA LYS A 74 4.698 -8.033 -0.259 1.00 12.50 C ATOM 762 C LYS A 74 5.863 -8.935 -0.646 1.00 12.50 C ATOM 763 O LYS A 74 6.546 -9.493 0.214 1.00 12.50 O ATOM 764 CB LYS A 74 3.377 -8.757 -0.566 1.00 16.66 C ATOM 765 CG LYS A 74 3.328 -10.091 0.195 1.00 16.66 C ATOM 766 CD LYS A 74 1.980 -10.778 -0.048 1.00 50.00 C ATOM 767 CE LYS A 74 1.789 -11.913 0.965 1.00 50.00 C ATOM 768 NZ LYS A 74 2.891 -12.907 0.816 1.00 50.00 N ATOM 0 H LYS A 74 4.280 -6.776 -1.893 1.00 12.50 H new ATOM 0 HA LYS A 74 4.739 -7.807 0.807 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.533 -8.131 -0.277 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.289 -8.935 -1.638 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.141 -10.738 -0.134 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.471 -9.917 1.262 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.170 -10.054 0.045 1.00 50.00 H new ATOM 0 HD3 LYS A 74 1.940 -11.173 -1.063 1.00 50.00 H new ATOM 0 HE2 LYS A 74 1.782 -11.512 1.979 1.00 50.00 H new ATOM 0 HE3 LYS A 74 0.825 -12.397 0.807 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 2.642 -13.780 1.324 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 3.032 -13.121 -0.192 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 3.769 -12.514 1.212 1.00 50.00 H new ATOM 782 N GLU A 75 6.078 -9.067 -1.953 1.00 12.50 N ATOM 783 CA GLU A 75 7.159 -9.897 -2.471 1.00 12.50 C ATOM 784 C GLU A 75 8.515 -9.355 -2.024 1.00 12.50 C ATOM 785 O GLU A 75 9.428 -10.121 -1.721 1.00 12.50 O ATOM 786 CB GLU A 75 7.094 -9.930 -4.002 1.00 50.00 C ATOM 787 CG GLU A 75 8.030 -11.017 -4.545 1.00 50.00 C ATOM 788 CD GLU A 75 7.642 -12.382 -3.980 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.470 -12.719 -4.041 1.00 50.00 O ATOM 790 OE2 GLU A 75 8.524 -13.071 -3.494 1.00 50.00 O ATOM 0 H GLU A 75 5.517 -8.609 -2.671 1.00 12.50 H new ATOM 0 HA GLU A 75 7.043 -10.907 -2.078 1.00 12.50 H new ATOM 0 HB2 GLU A 75 6.072 -10.124 -4.326 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.378 -8.959 -4.407 1.00 50.00 H new ATOM 0 HG2 GLU A 75 7.980 -11.039 -5.634 1.00 50.00 H new ATOM 0 HG3 GLU A 75 9.061 -10.785 -4.278 1.00 50.00 H new ATOM 797 N ILE A 76 8.633 -8.029 -1.986 1.00 16.66 N ATOM 798 CA ILE A 76 9.878 -7.389 -1.574 1.00 16.66 C ATOM 799 C ILE A 76 10.253 -7.820 -0.155 1.00 16.66 C ATOM 800 O ILE A 76 11.433 -7.912 0.182 1.00 16.66 O ATOM 801 CB ILE A 76 9.725 -5.863 -1.631 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.367 -5.431 -3.060 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.040 -5.196 -1.219 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.697 -4.054 -3.031 1.00 50.00 C ATOM 0 H ILE A 76 7.885 -7.381 -2.234 1.00 16.66 H new ATOM 0 HA ILE A 76 10.671 -7.696 -2.256 1.00 16.66 H new ATOM 0 HB ILE A 76 8.932 -5.560 -0.948 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.266 -5.396 -3.675 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.698 -6.162 -3.514 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.927 -4.113 -1.261 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.297 -5.495 -0.203 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.833 -5.505 -1.900 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.444 -3.751 -4.047 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.789 -4.104 -2.431 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.381 -3.326 -2.594 1.00 50.00 H new ATOM 816 N ALA A 77 9.238 -8.086 0.668 1.00 50.00 N ATOM 817 CA ALA A 77 9.470 -8.511 2.047 1.00 50.00 C ATOM 818 C ALA A 77 9.921 -9.966 2.078 1.00 50.00 C ATOM 819 O ALA A 77 10.790 -10.342 2.866 1.00 50.00 O ATOM 820 CB ALA A 77 8.190 -8.356 2.875 1.00 50.00 C ATOM 0 H ALA A 77 8.255 -8.015 0.406 1.00 50.00 H new ATOM 0 HA ALA A 77 10.250 -7.882 2.475 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.378 -8.676 3.900 1.00 50.00 H new ATOM 0 HB2 ALA A 77 7.880 -7.311 2.873 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.400 -8.970 2.442 1.00 50.00 H new ATOM 826 N ASN A 78 9.324 -10.779 1.209 1.00 50.00 N ATOM 827 CA ASN A 78 9.668 -12.194 1.134 1.00 50.00 C ATOM 828 C ASN A 78 11.073 -12.366 0.564 1.00 50.00 C ATOM 829 O ASN A 78 11.761 -13.344 0.864 1.00 50.00 O ATOM 830 CB ASN A 78 8.661 -12.930 0.246 1.00 50.00 C ATOM 831 CG ASN A 78 7.237 -12.659 0.725 1.00 50.00 C ATOM 832 OD1 ASN A 78 6.351 -12.377 -0.082 1.00 50.00 O ATOM 833 ND2 ASN A 78 6.961 -12.729 2.000 1.00 50.00 N ATOM 0 H ASN A 78 8.603 -10.483 0.551 1.00 50.00 H new ATOM 0 HA ASN A 78 9.638 -12.614 2.139 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.772 -12.605 -0.789 1.00 50.00 H new ATOM 0 HB3 ASN A 78 8.862 -14.001 0.267 1.00 50.00 H new ATOM 0 HD21 ASN A 78 6.011 -12.550 2.327 1.00 50.00 H new ATOM 0 HD22 ASN A 78 7.695 -12.963 2.669 1.00 50.00 H new ATOM 840 N GLN A 79 11.491 -11.407 -0.261 1.00 25.00 N ATOM 841 CA GLN A 79 12.814 -11.454 -0.874 1.00 25.00 C ATOM 842 C GLN A 79 13.866 -10.879 0.073 1.00 25.00 C ATOM 843 O GLN A 79 13.932 -9.666 0.281 1.00 25.00 O ATOM 844 CB GLN A 79 12.815 -10.658 -2.184 1.00 25.00 C ATOM 845 CG GLN A 79 11.970 -11.390 -3.231 1.00 25.00 C ATOM 846 CD GLN A 79 12.010 -10.642 -4.564 1.00 50.00 C ATOM 847 OE1 GLN A 79 11.331 -11.034 -5.514 1.00 50.00 O ATOM 848 NE2 GLN A 79 12.768 -9.587 -4.692 1.00 50.00 N ATOM 0 H GLN A 79 10.934 -10.592 -0.518 1.00 25.00 H new ATOM 0 HA GLN A 79 13.058 -12.496 -1.082 1.00 25.00 H new ATOM 0 HB2 GLN A 79 12.416 -9.658 -2.014 1.00 25.00 H new ATOM 0 HB3 GLN A 79 13.836 -10.536 -2.546 1.00 25.00 H new ATOM 0 HG2 GLN A 79 12.344 -12.405 -3.365 1.00 25.00 H new ATOM 0 HG3 GLN A 79 10.940 -11.473 -2.884 1.00 25.00 H new ATOM 0 HE21 GLN A 79 13.330 -9.264 -3.904 1.00 50.00 H new ATOM 0 HE22 GLN A 79 12.799 -9.086 -5.580 1.00 50.00 H new ATOM 857 N ARG A 80 14.683 -11.761 0.639 1.00 25.00 N ATOM 858 CA ARG A 80 15.737 -11.349 1.563 1.00 25.00 C ATOM 859 C ARG A 80 16.637 -12.535 1.895 1.00 25.00 C ATOM 860 O ARG A 80 17.812 -12.364 2.225 1.00 25.00 O ATOM 861 CB ARG A 80 15.126 -10.787 2.853 1.00 50.00 C ATOM 862 CG ARG A 80 14.249 -11.851 3.522 1.00 50.00 C ATOM 863 CD ARG A 80 13.489 -11.225 4.694 1.00 50.00 C ATOM 864 NE ARG A 80 14.425 -10.627 5.642 1.00 50.00 N ATOM 865 CZ ARG A 80 13.998 -9.960 6.711 1.00 50.00 C ATOM 866 NH1 ARG A 80 12.718 -9.828 6.935 1.00 50.00 N ATOM 867 NH2 ARG A 80 14.861 -9.435 7.537 1.00 50.00 N ATOM 0 H ARG A 80 14.637 -12.767 0.475 1.00 25.00 H new ATOM 0 HA ARG A 80 16.332 -10.571 1.085 1.00 25.00 H new ATOM 0 HB2 ARG A 80 15.917 -10.475 3.534 1.00 50.00 H new ATOM 0 HB3 ARG A 80 14.531 -9.902 2.628 1.00 50.00 H new ATOM 0 HG2 ARG A 80 13.546 -12.265 2.799 1.00 50.00 H new ATOM 0 HG3 ARG A 80 14.867 -12.677 3.875 1.00 50.00 H new ATOM 0 HD2 ARG A 80 12.799 -10.466 4.325 1.00 50.00 H new ATOM 0 HD3 ARG A 80 12.889 -11.985 5.195 1.00 50.00 H new ATOM 0 HE ARG A 80 15.428 -10.723 5.481 1.00 50.00 H new ATOM 0 HH11 ARG A 80 12.042 -10.237 6.289 1.00 50.00 H new ATOM 0 HH12 ARG A 80 12.394 -9.316 7.756 1.00 50.00 H new ATOM 0 HH21 ARG A 80 15.861 -9.536 7.362 1.00 50.00 H new ATOM 0 HH22 ARG A 80 14.536 -8.923 8.357 1.00 50.00 H new ATOM 881 N SER A 81 16.073 -13.736 1.798 1.00 25.00 N ATOM 882 CA SER A 81 16.816 -14.959 2.081 1.00 25.00 C ATOM 883 C SER A 81 16.393 -16.066 1.120 1.00 25.00 C ATOM 884 O SER A 81 15.350 -15.970 0.471 1.00 25.00 O ATOM 885 CB SER A 81 16.565 -15.402 3.523 1.00 50.00 C ATOM 886 OG SER A 81 15.189 -15.723 3.685 1.00 50.00 O ATOM 0 H SER A 81 15.102 -13.888 1.525 1.00 25.00 H new ATOM 0 HA SER A 81 17.880 -14.761 1.948 1.00 25.00 H new ATOM 0 HB2 SER A 81 17.182 -16.268 3.762 1.00 50.00 H new ATOM 0 HB3 SER A 81 16.848 -14.608 4.214 1.00 50.00 H new ATOM 0 HG SER A 81 15.026 -16.009 4.608 1.00 50.00 H new ATOM 892 N LYS A 82 17.207 -17.114 1.036 1.00 50.00 N ATOM 893 CA LYS A 82 16.908 -18.237 0.149 1.00 50.00 C ATOM 894 C LYS A 82 15.550 -18.845 0.490 1.00 50.00 C ATOM 895 O LYS A 82 14.810 -19.268 -0.399 1.00 50.00 O ATOM 896 CB LYS A 82 17.997 -19.305 0.273 1.00 50.00 C ATOM 897 CG LYS A 82 19.328 -18.741 -0.233 1.00 50.00 C ATOM 898 CD LYS A 82 20.417 -19.816 -0.133 1.00 50.00 C ATOM 899 CE LYS A 82 20.394 -20.693 -1.389 1.00 50.00 C ATOM 900 NZ LYS A 82 20.952 -19.929 -2.542 1.00 50.00 N ATOM 0 H LYS A 82 18.073 -17.211 1.566 1.00 50.00 H new ATOM 0 HA LYS A 82 16.878 -17.868 -0.876 1.00 50.00 H new ATOM 0 HB2 LYS A 82 18.095 -19.620 1.312 1.00 50.00 H new ATOM 0 HB3 LYS A 82 17.722 -20.188 -0.303 1.00 50.00 H new ATOM 0 HG2 LYS A 82 19.224 -18.410 -1.266 1.00 50.00 H new ATOM 0 HG3 LYS A 82 19.611 -17.868 0.355 1.00 50.00 H new ATOM 0 HD2 LYS A 82 21.395 -19.347 -0.023 1.00 50.00 H new ATOM 0 HD3 LYS A 82 20.256 -20.429 0.754 1.00 50.00 H new ATOM 0 HE2 LYS A 82 20.977 -21.599 -1.223 1.00 50.00 H new ATOM 0 HE3 LYS A 82 19.373 -21.007 -1.607 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 21.298 -20.593 -3.264 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 20.209 -19.328 -2.952 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 21.739 -19.332 -2.215 1.00 50.00 H new ATOM 914 N SER A 83 15.231 -18.880 1.781 1.00 50.00 N ATOM 915 CA SER A 83 13.956 -19.435 2.234 1.00 50.00 C ATOM 916 C SER A 83 12.901 -18.335 2.350 1.00 50.00 C ATOM 917 O SER A 83 11.750 -18.668 2.583 1.00 0.00 O ATOM 918 CB SER A 83 14.142 -20.117 3.591 1.00 50.00 C ATOM 919 OG SER A 83 15.120 -21.142 3.472 1.00 50.00 O ATOM 0 H SER A 83 15.832 -18.534 2.529 1.00 50.00 H new ATOM 0 HA SER A 83 13.616 -20.168 1.502 1.00 50.00 H new ATOM 0 HB2 SER A 83 14.453 -19.387 4.338 1.00 50.00 H new ATOM 0 HB3 SER A 83 13.196 -20.539 3.932 1.00 50.00 H new ATOM 0 HG SER A 83 15.243 -21.580 4.340 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.811 -3.757 9.395 1.00 0.00 N ATOM 927 CA ALA P 1 -0.115 -2.591 8.777 1.00 0.00 C ATOM 928 C ALA P 1 -0.914 -1.317 9.049 1.00 0.00 C ATOM 929 O ALA P 1 -2.144 -1.334 9.023 1.00 0.00 O ATOM 930 CB ALA P 1 0.004 -2.819 7.267 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.422 -4.640 9.006 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.669 -3.740 10.425 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.828 -3.705 9.185 1.00 0.00 H new ATOM 0 HA ALA P 1 0.881 -2.485 9.207 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.512 -1.970 6.810 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.576 -3.728 7.080 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -0.991 -2.922 6.835 1.00 0.00 H new ATOM 938 N ARG P 2 -0.209 -0.211 9.294 1.00 0.00 N ATOM 939 CA ARG P 2 -0.873 1.071 9.548 1.00 0.00 C ATOM 940 C ARG P 2 -1.725 1.432 8.334 1.00 0.00 C ATOM 941 O ARG P 2 -1.210 1.501 7.218 1.00 0.00 O ATOM 942 CB ARG P 2 0.161 2.184 9.808 1.00 0.00 C ATOM 943 CG ARG P 2 1.523 1.583 10.201 1.00 0.00 C ATOM 944 CD ARG P 2 2.390 1.421 8.948 1.00 0.00 C ATOM 945 NE ARG P 2 3.726 0.937 9.297 1.00 0.00 N ATOM 946 CZ ARG P 2 4.830 1.555 8.868 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.747 2.655 8.169 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.003 1.061 9.157 1.00 0.00 N ATOM 0 H ARG P 2 0.810 -0.175 9.322 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.500 0.978 10.435 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.273 2.798 8.915 1.00 0.00 H new ATOM 0 HB3 ARG P 2 -0.195 2.839 10.603 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.024 2.230 10.922 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.380 0.617 10.685 1.00 0.00 H new ATOM 0 HD2 ARG P 2 1.914 0.723 8.259 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.469 2.376 8.429 1.00 0.00 H new ATOM 0 HE ARG P 2 3.817 0.107 9.883 1.00 0.00 H new ATOM 0 HH11 ARG P 2 3.833 3.050 7.946 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.596 3.119 7.846 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.074 0.206 9.709 1.00 0.00 H new ATOM 0 HH22 ARG P 2 6.848 1.530 8.831 1.00 0.00 H new ATOM 962 N THR P 3 -3.035 1.620 8.533 1.00 0.00 N ATOM 963 CA THR P 3 -3.915 1.920 7.400 1.00 0.00 C ATOM 964 C THR P 3 -4.914 3.042 7.679 1.00 0.00 C ATOM 965 O THR P 3 -5.203 3.383 8.828 1.00 0.00 O ATOM 966 CB THR P 3 -4.708 0.663 7.018 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.676 0.395 8.023 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.772 -0.541 6.883 1.00 0.00 C ATOM 0 H THR P 3 -3.498 1.572 9.441 1.00 0.00 H new ATOM 0 HA THR P 3 -3.263 2.251 6.592 1.00 0.00 H new ATOM 0 HB THR P 3 -5.201 0.835 6.061 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.185 -0.406 7.781 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.351 -1.424 6.612 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.031 -0.341 6.109 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.266 -0.717 7.832 1.00 0.00 H new HETATM 976 N M3L P 4 -5.468 3.563 6.581 1.00 0.00 N HETATM 977 CA M3L P 4 -6.490 4.606 6.618 1.00 0.00 C HETATM 978 CB M3L P 4 -6.001 5.876 5.910 1.00 0.00 C HETATM 979 CG M3L P 4 -4.879 6.548 6.712 1.00 0.00 C HETATM 980 CD M3L P 4 -4.620 7.949 6.137 1.00 0.00 C HETATM 981 CE M3L P 4 -3.132 8.311 6.261 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.578 8.695 4.920 1.00 0.00 N HETATM 983 C M3L P 4 -7.721 4.068 5.890 1.00 0.00 C HETATM 984 O M3L P 4 -7.609 3.105 5.129 1.00 0.00 O HETATM 985 CM1 M3L P 4 -2.724 7.547 3.969 1.00 0.00 C HETATM 986 CM2 M3L P 4 -1.128 9.042 5.067 1.00 0.00 C HETATM 987 CM3 M3L P 4 -3.314 9.884 4.384 1.00 0.00 C HETATM 0 HM33 M3L P 4 -4.371 9.640 4.279 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -3.201 10.722 5.072 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -2.906 10.156 3.411 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -1.022 9.877 5.759 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -0.585 8.180 5.454 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -0.721 9.322 4.096 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -2.178 6.685 4.353 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -3.779 7.292 3.866 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -2.321 7.827 2.996 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -5.159 6.619 7.763 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -3.971 5.948 6.663 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -3.008 9.135 6.963 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -2.576 7.464 6.663 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -4.923 7.981 5.090 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -5.225 8.684 6.667 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.641 5.626 4.912 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -6.831 6.571 5.785 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.719 4.862 7.653 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.893 4.661 6.113 1.00 0.00 N ATOM 1008 CA GLN P 5 -10.096 4.165 5.439 1.00 0.00 C ATOM 1009 C GLN P 5 -11.222 5.196 5.419 1.00 0.00 C ATOM 1010 O GLN P 5 -11.377 5.984 6.353 1.00 0.00 O ATOM 1011 CB GLN P 5 -10.582 2.880 6.122 1.00 0.00 C ATOM 1012 CG GLN P 5 -10.858 3.142 7.611 1.00 0.00 C ATOM 1013 CD GLN P 5 -9.724 2.586 8.469 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -8.551 2.748 8.133 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -10.005 1.937 9.565 1.00 0.00 N ATOM 0 H GLN P 5 -9.037 5.458 6.733 1.00 0.00 H new ATOM 0 HA GLN P 5 -9.825 3.960 4.403 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -11.488 2.521 5.634 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -9.831 2.097 6.016 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -10.963 4.213 7.785 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -11.801 2.679 7.899 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -10.977 1.803 9.843 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -9.253 1.564 10.144 1.00 0.00 H new ATOM 1024 N THR P 6 -12.013 5.171 4.340 1.00 0.00 N ATOM 1025 CA THR P 6 -13.136 6.095 4.195 1.00 0.00 C ATOM 1026 C THR P 6 -14.194 5.537 3.231 1.00 0.00 C ATOM 1027 O THR P 6 -14.964 4.647 3.596 1.00 0.00 O ATOM 1028 CB THR P 6 -12.643 7.461 3.697 1.00 0.00 C ATOM 1029 OG1 THR P 6 -11.533 7.881 4.478 1.00 0.00 O ATOM 1030 CG2 THR P 6 -13.771 8.490 3.820 1.00 0.00 C ATOM 0 H THR P 6 -11.895 4.524 3.561 1.00 0.00 H new ATOM 0 HA THR P 6 -13.597 6.217 5.175 1.00 0.00 H new ATOM 0 HB THR P 6 -12.341 7.376 2.653 1.00 0.00 H new ATOM 0 HG1 THR P 6 -11.582 7.468 5.365 1.00 0.00 H new ATOM 0 HG21 THR P 6 -13.420 9.459 3.466 1.00 0.00 H new ATOM 0 HG22 THR P 6 -14.622 8.171 3.218 1.00 0.00 H new ATOM 0 HG23 THR P 6 -14.075 8.573 4.863 1.00 0.00 H new ATOM 1038 N ALA P 7 -14.236 6.083 2.009 1.00 0.00 N ATOM 1039 CA ALA P 7 -15.213 5.664 0.999 1.00 0.00 C ATOM 1040 C ALA P 7 -15.335 4.141 0.904 1.00 0.00 C ATOM 1041 O ALA P 7 -16.201 3.545 1.545 1.00 0.00 O ATOM 1042 CB ALA P 7 -14.820 6.233 -0.368 1.00 0.00 C ATOM 0 H ALA P 7 -13.602 6.818 1.696 1.00 0.00 H new ATOM 0 HA ALA P 7 -16.184 6.053 1.305 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -15.548 5.919 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -14.799 7.322 -0.316 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -13.833 5.863 -0.646 1.00 0.00 H new ATOM 1048 N ARG P 8 -14.481 3.524 0.085 1.00 0.00 N ATOM 1049 CA ARG P 8 -14.518 2.072 -0.104 1.00 0.00 C ATOM 1050 C ARG P 8 -14.762 1.352 1.220 1.00 0.00 C ATOM 1051 O ARG P 8 -14.021 1.541 2.186 1.00 0.00 O ATOM 1052 CB ARG P 8 -13.198 1.589 -0.712 1.00 0.00 C ATOM 1053 CG ARG P 8 -13.341 0.130 -1.158 1.00 0.00 C ATOM 1054 CD ARG P 8 -12.021 -0.355 -1.761 1.00 0.00 C ATOM 1055 NE ARG P 8 -12.161 -1.729 -2.239 1.00 0.00 N ATOM 1056 CZ ARG P 8 -11.672 -2.117 -3.415 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -11.024 -1.274 -4.176 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -11.834 -3.350 -3.808 1.00 0.00 N ATOM 0 H ARG P 8 -13.760 4.003 -0.455 1.00 0.00 H new ATOM 0 HA ARG P 8 -15.340 1.841 -0.781 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -12.927 2.215 -1.562 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -12.395 1.679 0.019 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -13.616 -0.495 -0.308 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -14.142 0.040 -1.892 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -11.727 0.296 -2.584 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -11.229 -0.301 -1.014 1.00 0.00 H new ATOM 0 HE ARG P 8 -12.647 -2.410 -1.655 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -10.890 -0.310 -3.870 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -10.653 -1.580 -5.075 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -12.334 -4.013 -3.215 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -11.461 -3.652 -4.708 1.00 0.00 H new ATOM 1072 N LYS P 9 -15.807 0.527 1.254 1.00 0.00 N ATOM 1073 CA LYS P 9 -16.143 -0.218 2.463 1.00 0.00 C ATOM 1074 C LYS P 9 -14.993 -1.139 2.861 1.00 0.00 C ATOM 1075 O LYS P 9 -14.708 -1.215 4.043 1.00 0.00 O ATOM 1076 CB LYS P 9 -17.413 -1.046 2.235 1.00 0.00 C ATOM 1077 CG LYS P 9 -17.856 -1.680 3.559 1.00 0.00 C ATOM 1078 CD LYS P 9 -19.191 -2.406 3.361 1.00 0.00 C ATOM 1079 CE LYS P 9 -19.703 -2.921 4.711 1.00 0.00 C ATOM 1080 NZ LYS P 9 -19.431 -4.382 4.823 1.00 0.00 N ATOM 0 H LYS P 9 -16.430 0.359 0.464 1.00 0.00 H new ATOM 0 HA LYS P 9 -16.318 0.494 3.269 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -18.207 -0.412 1.840 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -17.225 -1.822 1.493 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -17.098 -2.381 3.910 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -17.959 -0.912 4.325 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -19.922 -1.730 2.918 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -19.065 -3.237 2.668 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -19.214 -2.386 5.525 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -20.773 -2.732 4.802 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -19.779 -4.731 5.739 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -19.917 -4.886 4.054 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -18.407 -4.551 4.754 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.295 -1.072 -0.391 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -2.903 4.826 -5.692 1.00 12.50 ZN