USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 CYS SG : rot 120:sc= -68.1! USER MOD Set 1.2: A 47 CYS SG : rot -123:sc= -51.1! USER MOD Set 1.3: A 69 CYS SG : rot 166:sc= -61.9! USER MOD Set 1.4: A 73 CYS SG : rot -156:sc= -47.7! USER MOD Set 2.1: A 33 ASN :FLIP amide:sc= -5.65! C(o=-36!,f=-29!) USER MOD Set 2.2: A 36 TYR OH : rot 72:sc= -1.36! USER MOD Set 2.3: A 39 MET CE :methyl 146:sc= -5.44! (180deg=-4.41!) USER MOD Set 2.4: A 53 HIS : no HD1:sc= -16.6! C(o=-29!,f=-37!) USER MOD Set 3.1: A 29 CYS SG : rot -124:sc= -36.1! USER MOD Set 3.2: A 31 CYS SG : rot 92:sc= -38.2! USER MOD Set 3.3: A 56 CYS SG : rot -106:sc= -41.6! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 105:sc= 0.341! USER MOD Single : A 44 ASN : amide:sc= -15.1! C(o=-15!,f=-22!) USER MOD Single : A 54 TYR OH : rot 56:sc= 0.722 USER MOD Single : A 60 LYS NZ :NH3+ -159:sc= -0.0199 (180deg=-0.475) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 64 LYS NZ :NH3+ -163:sc=-0.00824 (180deg=-0.194) 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 7:sc= 1.12 USER MOD Single : A 71 LYS NZ :NH3+ 155:sc= -0.206 (180deg=-0.925) USER MOD Single : A 74 LYS NZ :NH3+ -144:sc= -0.0968 (180deg=-0.685) USER MOD Single : A 78 ASN : amide:sc= -0.172 X(o=-0.17,f=-0.033) USER MOD Single : P 1 ALA N :NH3+ -177:sc= -0.432 (180deg=-0.47) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 25 -4.247 17.469 -0.260 1.00 50.00 N ATOM 19 CA GLU A 25 -4.095 16.428 -1.270 1.00 50.00 C ATOM 20 C GLU A 25 -2.640 15.982 -1.379 1.00 50.00 C ATOM 21 O GLU A 25 -1.767 16.768 -1.741 1.00 50.00 O ATOM 22 CB GLU A 25 -4.584 16.957 -2.622 1.00 50.00 C ATOM 23 CG GLU A 25 -6.060 17.351 -2.514 1.00 50.00 C ATOM 24 CD GLU A 25 -6.918 16.115 -2.254 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.955 15.252 -3.114 1.00 50.00 O ATOM 26 OE2 GLU A 25 -7.524 16.050 -1.198 1.00 50.00 O ATOM 0 HA GLU A 25 -4.692 15.565 -0.976 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -3.988 17.818 -2.924 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.456 16.195 -3.391 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -6.193 18.072 -1.707 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.382 17.839 -3.434 1.00 50.00 H new ATOM 33 N GLU A 26 -2.394 14.711 -1.061 1.00 12.50 N ATOM 34 CA GLU A 26 -1.044 14.157 -1.121 1.00 12.50 C ATOM 35 C GLU A 26 -1.054 12.785 -1.790 1.00 12.50 C ATOM 36 O GLU A 26 -1.758 11.878 -1.347 1.00 12.50 O ATOM 37 CB GLU A 26 -0.481 14.017 0.298 1.00 12.50 C ATOM 38 CG GLU A 26 -0.385 15.393 0.967 1.00 12.50 C ATOM 39 CD GLU A 26 0.577 16.297 0.197 1.00 50.00 C ATOM 40 OE1 GLU A 26 1.654 15.834 -0.144 1.00 50.00 O ATOM 41 OE2 GLU A 26 0.222 17.440 -0.036 1.00 50.00 O ATOM 0 H GLU A 26 -3.110 14.049 -0.761 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.420 14.833 -1.706 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.121 13.361 0.888 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.504 13.552 0.262 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -1.372 15.854 1.008 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -0.043 15.281 1.996 1.00 12.50 H new ATOM 48 N VAL A 27 -0.257 12.638 -2.848 1.00 12.50 N ATOM 49 CA VAL A 27 -0.164 11.366 -3.563 1.00 12.50 C ATOM 50 C VAL A 27 0.500 10.327 -2.669 1.00 12.50 C ATOM 51 O VAL A 27 1.222 10.681 -1.737 1.00 12.50 O ATOM 52 CB VAL A 27 0.648 11.550 -4.850 1.00 16.66 C ATOM 53 CG1 VAL A 27 1.003 10.189 -5.455 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.181 12.348 -5.855 1.00 16.66 C ATOM 0 H VAL A 27 0.331 13.380 -3.227 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.165 11.024 -3.825 1.00 12.50 H new ATOM 0 HB VAL A 27 1.569 12.083 -4.616 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.579 10.336 -6.368 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.595 9.616 -4.741 1.00 16.66 H new ATOM 0 HG13 VAL A 27 0.088 9.644 -5.687 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.391 12.483 -6.773 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.102 11.809 -6.077 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.424 13.323 -5.433 1.00 16.66 H new ATOM 64 N TYR A 28 0.243 9.049 -2.942 1.00 12.50 N ATOM 65 CA TYR A 28 0.820 7.993 -2.123 1.00 12.50 C ATOM 66 C TYR A 28 1.174 6.749 -2.947 1.00 12.50 C ATOM 67 O TYR A 28 2.323 6.588 -3.364 1.00 12.50 O ATOM 68 CB TYR A 28 -0.166 7.636 -1.007 1.00 12.50 C ATOM 69 CG TYR A 28 -0.190 8.754 0.009 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.946 9.019 0.782 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.343 9.528 0.172 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.929 10.058 1.716 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.360 10.567 1.109 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.223 10.832 1.881 1.00 12.50 C ATOM 75 OH TYR A 28 -0.238 11.856 2.802 1.00 12.50 O ATOM 0 H TYR A 28 -0.349 8.727 -3.708 1.00 12.50 H new ATOM 0 HA TYR A 28 1.753 8.360 -1.695 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.163 7.483 -1.421 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.128 6.701 -0.530 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.836 8.420 0.657 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.220 9.324 -0.425 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.807 10.263 2.311 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.251 11.165 1.237 1.00 12.50 H new ATOM 0 HH TYR A 28 -1.114 12.294 2.790 1.00 12.50 H new ATOM 85 N CYS A 29 0.196 5.863 -3.160 1.00 12.50 N ATOM 86 CA CYS A 29 0.438 4.627 -3.915 1.00 12.50 C ATOM 87 C CYS A 29 1.027 4.918 -5.291 1.00 12.50 C ATOM 88 O CYS A 29 0.832 6.001 -5.845 1.00 12.50 O ATOM 89 CB CYS A 29 -0.863 3.803 -4.026 1.00 12.50 C ATOM 90 SG CYS A 29 -1.556 3.820 -5.726 1.00 12.50 S ATOM 0 H CYS A 29 -0.761 5.975 -2.825 1.00 12.50 H new ATOM 0 HA CYS A 29 1.174 4.036 -3.370 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.665 2.774 -3.727 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.602 4.200 -3.331 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.783 4.249 -5.690 1.00 12.50 H new ATOM 95 N PHE A 30 1.766 3.941 -5.823 1.00 12.50 N ATOM 96 CA PHE A 30 2.408 4.081 -7.132 1.00 12.50 C ATOM 97 C PHE A 30 1.398 4.516 -8.192 1.00 12.50 C ATOM 98 O PHE A 30 1.765 4.811 -9.330 1.00 12.50 O ATOM 99 CB PHE A 30 3.054 2.754 -7.541 1.00 16.66 C ATOM 100 CG PHE A 30 4.171 2.422 -6.576 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.421 3.040 -6.708 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.954 1.498 -5.546 1.00 16.66 C ATOM 103 CE1 PHE A 30 6.453 2.735 -5.812 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.987 1.191 -4.651 1.00 50.00 C ATOM 105 CZ PHE A 30 6.234 1.810 -4.782 1.00 50.00 C ATOM 0 H PHE A 30 1.934 3.044 -5.367 1.00 12.50 H new ATOM 0 HA PHE A 30 3.177 4.850 -7.056 1.00 12.50 H new ATOM 0 HB2 PHE A 30 2.309 1.958 -7.540 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.444 2.824 -8.556 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.589 3.753 -7.502 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.990 1.022 -5.442 1.00 16.66 H new ATOM 0 HE1 PHE A 30 7.417 3.212 -5.914 1.00 50.00 H new ATOM 0 HE2 PHE A 30 4.820 0.476 -3.859 1.00 50.00 H new ATOM 0 HZ PHE A 30 7.029 1.575 -4.089 1.00 50.00 H new ATOM 115 N CYS A 31 0.133 4.578 -7.798 1.00 12.50 N ATOM 116 CA CYS A 31 -0.932 5.005 -8.694 1.00 12.50 C ATOM 117 C CYS A 31 -0.773 6.494 -8.989 1.00 12.50 C ATOM 118 O CYS A 31 -1.386 7.026 -9.913 1.00 12.50 O ATOM 119 CB CYS A 31 -2.295 4.734 -8.052 1.00 12.50 C ATOM 120 SG CYS A 31 -2.051 3.875 -6.452 1.00 12.50 S ATOM 0 H CYS A 31 -0.181 4.336 -6.858 1.00 12.50 H new ATOM 0 HA CYS A 31 -0.871 4.445 -9.627 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -2.829 5.671 -7.897 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -2.908 4.124 -8.716 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.980 4.752 -5.495 1.00 12.50 H new ATOM 125 N ARG A 32 0.082 7.145 -8.194 1.00 12.50 N ATOM 126 CA ARG A 32 0.374 8.567 -8.355 1.00 12.50 C ATOM 127 C ARG A 32 -0.858 9.439 -8.126 1.00 12.50 C ATOM 128 O ARG A 32 -1.019 10.476 -8.769 1.00 12.50 O ATOM 129 CB ARG A 32 0.927 8.837 -9.757 1.00 12.50 C ATOM 130 CG ARG A 32 2.356 8.295 -9.879 1.00 12.50 C ATOM 131 CD ARG A 32 2.915 8.663 -11.254 1.00 50.00 C ATOM 132 NE ARG A 32 3.147 10.101 -11.330 1.00 50.00 N ATOM 133 CZ ARG A 32 3.298 10.710 -12.499 1.00 50.00 C ATOM 134 NH1 ARG A 32 3.236 10.022 -13.607 1.00 50.00 N ATOM 135 NH2 ARG A 32 3.499 11.999 -12.538 1.00 50.00 N ATOM 0 H ARG A 32 0.587 6.702 -7.426 1.00 12.50 H new ATOM 0 HA ARG A 32 1.117 8.827 -7.601 1.00 12.50 H new ATOM 0 HB2 ARG A 32 0.288 8.367 -10.504 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.919 9.908 -9.959 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.985 8.713 -9.093 1.00 12.50 H new ATOM 0 HG3 ARG A 32 2.360 7.213 -9.749 1.00 12.50 H new ATOM 0 HD2 ARG A 32 3.847 8.126 -11.432 1.00 50.00 H new ATOM 0 HD3 ARG A 32 2.217 8.357 -12.033 1.00 50.00 H new ATOM 0 HE ARG A 32 3.194 10.648 -10.470 1.00 50.00 H new ATOM 0 HH11 ARG A 32 3.071 9.016 -13.574 1.00 50.00 H new ATOM 0 HH12 ARG A 32 3.352 10.491 -14.505 1.00 50.00 H new ATOM 0 HH21 ARG A 32 3.540 12.535 -11.671 1.00 50.00 H new ATOM 0 HH22 ARG A 32 3.615 12.470 -13.435 1.00 50.00 H new ATOM 149 N ASN A 33 -1.708 9.040 -7.193 1.00 12.50 N ATOM 150 CA ASN A 33 -2.890 9.823 -6.886 1.00 12.50 C ATOM 151 C ASN A 33 -3.007 9.984 -5.383 1.00 12.50 C ATOM 152 O ASN A 33 -2.385 9.249 -4.614 1.00 12.50 O ATOM 153 CB ASN A 33 -4.147 9.187 -7.481 1.00 12.50 C ATOM 154 CG ASN A 33 -4.244 7.731 -7.070 1.00 12.50 C ATOM 155 OD1 ASN A 33 -3.864 7.382 -5.876 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -4.683 6.891 -7.858 1.00 50.00 N flip ATOM 0 H ASN A 33 -1.602 8.188 -6.642 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.792 10.809 -7.340 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.031 9.727 -7.143 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.123 9.264 -8.568 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.979 7.174 -8.792 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -4.751 5.913 -7.576 1.00 50.00 H new ATOM 163 N VAL A 34 -3.755 10.985 -4.985 1.00 12.50 N ATOM 164 CA VAL A 34 -3.907 11.307 -3.582 1.00 12.50 C ATOM 165 C VAL A 34 -4.723 10.285 -2.808 1.00 12.50 C ATOM 166 O VAL A 34 -5.422 9.451 -3.377 1.00 12.50 O ATOM 167 CB VAL A 34 -4.562 12.672 -3.463 1.00 12.50 C ATOM 168 CG1 VAL A 34 -4.881 12.945 -2.001 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.601 13.738 -3.994 1.00 12.50 C ATOM 0 H VAL A 34 -4.273 11.596 -5.617 1.00 12.50 H new ATOM 0 HA VAL A 34 -2.910 11.303 -3.141 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.484 12.697 -4.044 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.352 13.924 -1.908 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.560 12.179 -1.628 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -3.960 12.928 -1.418 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.066 14.720 -3.911 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -2.681 13.722 -3.410 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.371 13.532 -5.039 1.00 12.50 H new ATOM 179 N SER A 35 -4.611 10.386 -1.486 1.00 12.50 N ATOM 180 CA SER A 35 -5.316 9.509 -0.569 1.00 12.50 C ATOM 181 C SER A 35 -6.809 9.806 -0.579 1.00 12.50 C ATOM 182 O SER A 35 -7.271 10.706 0.124 1.00 12.50 O ATOM 183 CB SER A 35 -4.770 9.717 0.846 1.00 12.50 C ATOM 184 OG SER A 35 -5.742 9.304 1.804 1.00 12.50 O ATOM 0 H SER A 35 -4.026 11.082 -1.024 1.00 12.50 H new ATOM 0 HA SER A 35 -5.163 8.477 -0.885 1.00 12.50 H new ATOM 0 HB2 SER A 35 -3.850 9.147 0.978 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.519 10.767 0.998 1.00 12.50 H new ATOM 0 HG SER A 35 -5.474 8.445 2.192 1.00 12.50 H new ATOM 190 N TYR A 36 -7.562 9.043 -1.363 1.00 12.50 N ATOM 191 CA TYR A 36 -9.002 9.246 -1.424 1.00 12.50 C ATOM 192 C TYR A 36 -9.628 8.964 -0.063 1.00 12.50 C ATOM 193 O TYR A 36 -10.225 9.850 0.550 1.00 12.50 O ATOM 194 CB TYR A 36 -9.655 8.340 -2.474 1.00 12.50 C ATOM 195 CG TYR A 36 -8.618 7.709 -3.379 1.00 12.50 C ATOM 196 CD1 TYR A 36 -7.789 8.502 -4.190 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.502 6.317 -3.415 1.00 12.50 C ATOM 198 CE1 TYR A 36 -6.849 7.892 -5.033 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.564 5.712 -4.251 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.737 6.494 -5.061 1.00 12.50 C ATOM 201 OH TYR A 36 -5.816 5.885 -5.887 1.00 12.50 O ATOM 0 H TYR A 36 -7.207 8.292 -1.955 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.175 10.284 -1.707 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.230 7.559 -1.976 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.357 8.921 -3.072 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -7.875 9.578 -4.164 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.141 5.708 -2.793 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -6.212 8.498 -5.660 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.477 4.636 -4.272 1.00 12.50 H new ATOM 0 HH TYR A 36 -4.913 6.032 -5.535 1.00 12.50 H new ATOM 211 N GLY A 37 -9.492 7.724 0.403 1.00 16.66 N ATOM 212 CA GLY A 37 -10.052 7.338 1.694 1.00 16.66 C ATOM 213 C GLY A 37 -9.442 6.029 2.207 1.00 16.66 C ATOM 214 O GLY A 37 -8.567 6.043 3.072 1.00 16.66 O ATOM 0 H GLY A 37 -9.003 6.976 -0.090 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.874 8.132 2.420 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.132 7.225 1.603 1.00 16.66 H new ATOM 218 N PRO A 38 -9.895 4.910 1.688 1.00 12.50 N ATOM 219 CA PRO A 38 -9.393 3.557 2.094 1.00 12.50 C ATOM 220 C PRO A 38 -7.930 3.357 1.695 1.00 12.50 C ATOM 221 O PRO A 38 -7.624 3.201 0.514 1.00 12.50 O ATOM 222 CB PRO A 38 -10.311 2.583 1.343 1.00 50.00 C ATOM 223 CG PRO A 38 -10.887 3.360 0.207 1.00 50.00 C ATOM 224 CD PRO A 38 -10.936 4.819 0.654 1.00 50.00 C ATOM 0 HA PRO A 38 -9.418 3.412 3.174 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.753 1.719 0.982 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -11.097 2.204 1.996 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.274 3.250 -0.688 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.884 2.998 -0.043 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.735 5.497 -0.175 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.917 5.082 1.051 1.00 50.00 H new ATOM 232 N MET A 39 -7.030 3.383 2.683 1.00 12.50 N ATOM 233 CA MET A 39 -5.602 3.223 2.404 1.00 12.50 C ATOM 234 C MET A 39 -4.892 2.398 3.469 1.00 12.50 C ATOM 235 O MET A 39 -5.470 2.034 4.493 1.00 12.50 O ATOM 236 CB MET A 39 -4.919 4.589 2.325 1.00 12.50 C ATOM 237 CG MET A 39 -5.720 5.529 1.426 1.00 12.50 C ATOM 238 SD MET A 39 -4.732 6.997 1.075 1.00 12.50 S ATOM 239 CE MET A 39 -3.334 6.180 0.268 1.00 12.50 C ATOM 0 H MET A 39 -7.261 3.511 3.668 1.00 12.50 H new ATOM 0 HA MET A 39 -5.531 2.699 1.451 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.830 5.017 3.323 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.907 4.476 1.935 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.986 5.024 0.497 1.00 12.50 H new ATOM 0 HG3 MET A 39 -6.653 5.812 1.914 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.938 6.826 -0.516 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.554 5.982 1.004 1.00 12.50 H new ATOM 0 HE3 MET A 39 -3.666 5.239 -0.171 1.00 12.50 H new ATOM 249 N VAL A 40 -3.619 2.121 3.195 1.00 12.50 N ATOM 250 CA VAL A 40 -2.770 1.344 4.091 1.00 12.50 C ATOM 251 C VAL A 40 -1.308 1.729 3.879 1.00 12.50 C ATOM 252 O VAL A 40 -0.961 2.313 2.854 1.00 12.50 O ATOM 253 CB VAL A 40 -2.941 -0.146 3.797 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.603 -0.408 2.324 1.00 12.50 C ATOM 255 CG2 VAL A 40 -2.000 -0.965 4.692 1.00 12.50 C ATOM 0 H VAL A 40 -3.148 2.430 2.345 1.00 12.50 H new ATOM 0 HA VAL A 40 -3.057 1.551 5.122 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.971 -0.441 3.999 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.723 -1.469 2.106 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.273 0.171 1.688 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.572 -0.112 2.129 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.126 -2.026 4.478 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.968 -0.676 4.496 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.237 -0.775 5.739 1.00 12.50 H new ATOM 265 N ALA A 41 -0.454 1.388 4.839 1.00 12.50 N ATOM 266 CA ALA A 41 0.970 1.693 4.732 1.00 12.50 C ATOM 267 C ALA A 41 1.766 0.423 4.441 1.00 12.50 C ATOM 268 O ALA A 41 1.483 -0.634 5.006 1.00 12.50 O ATOM 269 CB ALA A 41 1.465 2.323 6.034 1.00 50.00 C ATOM 0 H ALA A 41 -0.720 0.903 5.696 1.00 12.50 H new ATOM 0 HA ALA A 41 1.115 2.395 3.911 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.528 2.548 5.948 1.00 50.00 H new ATOM 0 HB2 ALA A 41 0.913 3.243 6.226 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.307 1.627 6.858 1.00 50.00 H new ATOM 275 N CYS A 42 2.762 0.530 3.556 1.00 12.50 N ATOM 276 CA CYS A 42 3.587 -0.628 3.203 1.00 12.50 C ATOM 277 C CYS A 42 4.166 -1.278 4.457 1.00 12.50 C ATOM 278 O CYS A 42 5.000 -0.688 5.146 1.00 12.50 O ATOM 279 CB CYS A 42 4.737 -0.213 2.269 1.00 12.50 C ATOM 280 SG CYS A 42 5.044 -1.575 1.019 1.00 12.50 S ATOM 0 H CYS A 42 3.014 1.395 3.077 1.00 12.50 H new ATOM 0 HA CYS A 42 2.949 -1.346 2.688 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.487 0.716 1.757 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.641 -0.025 2.848 1.00 12.50 H new ATOM 0 HG CYS A 42 4.869 -1.109 -0.182 1.00 12.50 H new ATOM 285 N ASP A 43 3.721 -2.499 4.742 1.00 12.50 N ATOM 286 CA ASP A 43 4.202 -3.227 5.908 1.00 12.50 C ATOM 287 C ASP A 43 5.326 -4.171 5.501 1.00 12.50 C ATOM 288 O ASP A 43 5.351 -5.342 5.884 1.00 12.50 O ATOM 289 CB ASP A 43 3.053 -4.015 6.544 1.00 12.50 C ATOM 290 CG ASP A 43 2.990 -3.752 8.050 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.262 -2.632 8.454 1.00 12.50 O ATOM 292 OD2 ASP A 43 2.661 -4.674 8.776 1.00 12.50 O ATOM 0 H ASP A 43 3.031 -3.001 4.183 1.00 12.50 H new ATOM 0 HA ASP A 43 4.586 -2.516 6.639 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.109 -3.731 6.080 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.190 -5.081 6.361 1.00 12.50 H new ATOM 297 N ASN A 44 6.248 -3.636 4.716 1.00 12.50 N ATOM 298 CA ASN A 44 7.390 -4.404 4.231 1.00 12.50 C ATOM 299 C ASN A 44 8.694 -3.717 4.641 1.00 12.50 C ATOM 300 O ASN A 44 8.850 -2.511 4.441 1.00 12.50 O ATOM 301 CB ASN A 44 7.300 -4.520 2.701 1.00 12.50 C ATOM 302 CG ASN A 44 8.681 -4.679 2.065 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.606 -5.193 2.689 1.00 12.50 O ATOM 304 ND2 ASN A 44 8.869 -4.272 0.842 1.00 12.50 N ATOM 0 H ASN A 44 6.229 -2.667 4.398 1.00 12.50 H new ATOM 0 HA ASN A 44 7.378 -5.402 4.669 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.677 -5.374 2.437 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.813 -3.633 2.297 1.00 12.50 H new ATOM 0 HD21 ASN A 44 9.783 -4.380 0.403 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.102 -3.845 0.323 1.00 12.50 H new ATOM 311 N PRO A 45 9.630 -4.460 5.197 1.00 12.50 N ATOM 312 CA PRO A 45 10.949 -3.909 5.627 1.00 12.50 C ATOM 313 C PRO A 45 11.522 -2.943 4.590 1.00 12.50 C ATOM 314 O PRO A 45 12.296 -2.044 4.922 1.00 12.50 O ATOM 315 CB PRO A 45 11.823 -5.155 5.774 1.00 25.00 C ATOM 316 CG PRO A 45 10.876 -6.258 6.119 1.00 25.00 C ATOM 317 CD PRO A 45 9.531 -5.905 5.476 1.00 25.00 C ATOM 0 HA PRO A 45 10.883 -3.326 6.546 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.360 -5.371 4.850 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.572 -5.021 6.554 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.244 -7.214 5.746 1.00 25.00 H new ATOM 0 HG3 PRO A 45 10.774 -6.356 7.200 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.364 -6.476 4.563 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.700 -6.125 6.146 1.00 25.00 H new ATOM 325 N ALA A 46 11.106 -3.128 3.337 1.00 12.50 N ATOM 326 CA ALA A 46 11.542 -2.268 2.244 1.00 12.50 C ATOM 327 C ALA A 46 10.393 -1.341 1.846 1.00 12.50 C ATOM 328 O ALA A 46 10.236 -0.269 2.429 1.00 12.50 O ATOM 329 CB ALA A 46 11.986 -3.114 1.047 1.00 50.00 C ATOM 0 H ALA A 46 10.465 -3.870 3.056 1.00 12.50 H new ATOM 0 HA ALA A 46 12.392 -1.669 2.570 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.309 -2.459 0.238 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.813 -3.759 1.344 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.152 -3.728 0.706 1.00 50.00 H new ATOM 335 N CYS A 47 9.579 -1.767 0.870 1.00 12.50 N ATOM 336 CA CYS A 47 8.433 -0.966 0.429 1.00 12.50 C ATOM 337 C CYS A 47 8.864 0.495 0.196 1.00 12.50 C ATOM 338 O CYS A 47 8.857 1.304 1.123 1.00 12.50 O ATOM 339 CB CYS A 47 7.341 -1.014 1.509 1.00 12.50 C ATOM 340 SG CYS A 47 5.848 -1.954 0.950 1.00 12.50 S ATOM 0 H CYS A 47 9.692 -2.652 0.377 1.00 12.50 H new ATOM 0 HA CYS A 47 8.048 -1.373 -0.506 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.743 -1.477 2.410 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.050 0.002 1.775 1.00 12.50 H new ATOM 0 HG CYS A 47 4.798 -1.192 1.036 1.00 12.50 H new ATOM 345 N PRO A 48 9.253 0.837 -1.013 1.00 12.50 N ATOM 346 CA PRO A 48 9.713 2.219 -1.368 1.00 12.50 C ATOM 347 C PRO A 48 8.876 3.325 -0.718 1.00 12.50 C ATOM 348 O PRO A 48 9.396 4.395 -0.400 1.00 12.50 O ATOM 349 CB PRO A 48 9.590 2.248 -2.890 1.00 25.00 C ATOM 350 CG PRO A 48 9.805 0.832 -3.320 1.00 25.00 C ATOM 351 CD PRO A 48 9.294 -0.059 -2.182 1.00 25.00 C ATOM 0 HA PRO A 48 10.722 2.414 -1.005 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.610 2.611 -3.200 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.331 2.913 -3.334 1.00 25.00 H new ATOM 0 HG2 PRO A 48 9.268 0.623 -4.245 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.861 0.643 -3.515 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.308 -0.466 -2.407 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.957 -0.907 -2.011 1.00 25.00 H new ATOM 359 N PHE A 49 7.589 3.058 -0.511 1.00 12.50 N ATOM 360 CA PHE A 49 6.701 4.032 0.119 1.00 12.50 C ATOM 361 C PHE A 49 6.002 3.380 1.310 1.00 12.50 C ATOM 362 O PHE A 49 6.226 2.202 1.585 1.00 12.50 O ATOM 363 CB PHE A 49 5.671 4.545 -0.894 1.00 50.00 C ATOM 364 CG PHE A 49 6.326 5.537 -1.826 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.391 6.892 -1.476 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.862 5.101 -3.043 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.994 7.808 -2.346 1.00 50.00 C ATOM 368 CE2 PHE A 49 7.465 6.018 -3.912 1.00 50.00 C ATOM 369 CZ PHE A 49 7.531 7.371 -3.564 1.00 50.00 C ATOM 0 H PHE A 49 7.139 2.180 -0.769 1.00 12.50 H new ATOM 0 HA PHE A 49 7.286 4.883 0.469 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.261 3.712 -1.464 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.837 5.016 -0.373 1.00 50.00 H new ATOM 0 HD1 PHE A 49 5.977 7.229 -0.537 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.810 4.056 -3.312 1.00 50.00 H new ATOM 0 HE1 PHE A 49 7.045 8.853 -2.078 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.879 5.681 -4.851 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.996 8.079 -4.234 1.00 50.00 H new ATOM 379 N GLU A 50 5.168 4.136 2.021 1.00 12.50 N ATOM 380 CA GLU A 50 4.471 3.582 3.184 1.00 12.50 C ATOM 381 C GLU A 50 3.026 4.082 3.267 1.00 12.50 C ATOM 382 O GLU A 50 2.485 4.248 4.357 1.00 12.50 O ATOM 383 CB GLU A 50 5.233 3.932 4.471 1.00 12.50 C ATOM 384 CG GLU A 50 6.208 2.798 4.811 1.00 12.50 C ATOM 385 CD GLU A 50 6.812 3.003 6.203 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.805 4.128 6.679 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.274 2.028 6.772 1.00 12.50 O ATOM 0 H GLU A 50 4.960 5.114 1.820 1.00 12.50 H new ATOM 0 HA GLU A 50 4.438 2.498 3.070 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.777 4.867 4.341 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.532 4.082 5.292 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.688 1.841 4.772 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.003 2.760 4.066 1.00 12.50 H new ATOM 394 N TRP A 51 2.402 4.291 2.108 1.00 12.50 N ATOM 395 CA TRP A 51 1.009 4.742 2.050 1.00 12.50 C ATOM 396 C TRP A 51 0.424 4.421 0.675 1.00 12.50 C ATOM 397 O TRP A 51 0.972 4.820 -0.353 1.00 12.50 O ATOM 398 CB TRP A 51 0.912 6.243 2.335 1.00 12.50 C ATOM 399 CG TRP A 51 1.023 6.481 3.814 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.924 7.304 4.399 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.228 5.910 4.901 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.738 7.271 5.769 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.708 6.427 6.128 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.849 5.004 4.943 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.144 6.057 7.351 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.419 4.633 6.171 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.924 5.157 7.372 1.00 12.50 C ATOM 0 H TRP A 51 2.838 4.156 1.196 1.00 12.50 H new ATOM 0 HA TRP A 51 0.437 4.217 2.815 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.705 6.776 1.810 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.035 6.634 1.963 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.667 7.891 3.880 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.296 7.807 6.434 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.239 4.592 4.024 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.531 6.464 8.274 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.246 3.938 6.190 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.367 4.866 8.313 1.00 12.50 H new ATOM 418 N PHE A 52 -0.664 3.651 0.665 1.00 12.50 N ATOM 419 CA PHE A 52 -1.296 3.231 -0.586 1.00 12.50 C ATOM 420 C PHE A 52 -2.803 3.092 -0.400 1.00 12.50 C ATOM 421 O PHE A 52 -3.266 2.759 0.686 1.00 12.50 O ATOM 422 CB PHE A 52 -0.705 1.884 -1.029 1.00 12.50 C ATOM 423 CG PHE A 52 0.804 1.951 -0.952 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.438 2.008 0.294 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.567 1.978 -2.124 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.828 2.093 0.368 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.962 2.058 -2.046 1.00 12.50 C ATOM 428 CZ PHE A 52 3.591 2.115 -0.800 1.00 12.50 C ATOM 0 H PHE A 52 -1.125 3.306 1.507 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.106 3.986 -1.349 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.078 1.083 -0.391 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.019 1.653 -2.047 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.850 1.986 1.200 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.080 1.937 -3.087 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.315 2.142 1.331 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.553 2.076 -2.950 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.668 2.176 -0.741 1.00 12.50 H new ATOM 438 N HIS A 53 -3.566 3.350 -1.463 1.00 12.50 N ATOM 439 CA HIS A 53 -5.024 3.252 -1.383 1.00 12.50 C ATOM 440 C HIS A 53 -5.505 1.868 -1.765 1.00 12.50 C ATOM 441 O HIS A 53 -4.808 1.114 -2.443 1.00 12.50 O ATOM 442 CB HIS A 53 -5.722 4.251 -2.315 1.00 12.50 C ATOM 443 CG HIS A 53 -4.846 5.433 -2.610 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.584 5.302 -3.152 1.00 12.50 N ATOM 445 CD2 HIS A 53 -5.059 6.775 -2.478 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.085 6.538 -3.330 1.00 12.50 C ATOM 447 NE2 HIS A 53 -3.944 7.474 -2.932 1.00 12.50 N ATOM 0 H HIS A 53 -3.206 3.625 -2.377 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.278 3.474 -0.346 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.990 3.754 -3.247 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.651 4.591 -1.856 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.957 7.226 -2.081 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -2.109 6.745 -3.744 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -3.813 8.485 -2.955 1.00 12.50 H new ATOM 456 N TYR A 54 -6.726 1.561 -1.346 1.00 12.50 N ATOM 457 CA TYR A 54 -7.332 0.281 -1.663 1.00 12.50 C ATOM 458 C TYR A 54 -7.756 0.294 -3.120 1.00 12.50 C ATOM 459 O TYR A 54 -7.776 -0.745 -3.784 1.00 12.50 O ATOM 460 CB TYR A 54 -8.517 0.028 -0.731 1.00 12.50 C ATOM 461 CG TYR A 54 -8.011 -0.093 0.696 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.653 0.123 0.990 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.897 -0.422 1.728 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.192 0.011 2.300 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.430 -0.530 3.042 1.00 12.50 C ATOM 466 CZ TYR A 54 -7.079 -0.316 3.328 1.00 50.00 C ATOM 467 OH TYR A 54 -6.622 -0.419 4.624 1.00 50.00 O ATOM 0 H TYR A 54 -7.312 2.181 -0.787 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.619 -0.530 -1.515 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.236 0.844 -0.807 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -9.038 -0.884 -1.024 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.965 0.377 0.197 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.941 -0.592 1.510 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.148 0.177 2.521 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -9.116 -0.780 3.838 1.00 12.50 H new ATOM 0 HH TYR A 54 -6.184 0.418 4.884 1.00 50.00 H new ATOM 477 N GLY A 55 -8.029 1.498 -3.626 1.00 12.50 N ATOM 478 CA GLY A 55 -8.379 1.668 -5.026 1.00 12.50 C ATOM 479 C GLY A 55 -7.103 1.546 -5.844 1.00 12.50 C ATOM 480 O GLY A 55 -7.111 1.086 -6.988 1.00 12.50 O ATOM 0 H GLY A 55 -8.013 2.363 -3.085 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.103 0.913 -5.333 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.845 2.640 -5.188 1.00 12.50 H new ATOM 484 N CYS A 56 -5.999 1.942 -5.208 1.00 12.50 N ATOM 485 CA CYS A 56 -4.677 1.866 -5.816 1.00 12.50 C ATOM 486 C CYS A 56 -4.273 0.407 -5.942 1.00 12.50 C ATOM 487 O CYS A 56 -3.817 -0.042 -6.995 1.00 12.50 O ATOM 488 CB CYS A 56 -3.659 2.590 -4.923 1.00 12.50 C ATOM 489 SG CYS A 56 -2.447 3.519 -5.930 1.00 12.50 S ATOM 0 H CYS A 56 -6.000 2.322 -4.261 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.700 2.335 -6.800 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.180 3.273 -4.252 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.138 1.865 -4.298 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.305 2.898 -5.917 1.00 12.50 H new ATOM 494 N VAL A 57 -4.447 -0.326 -4.844 1.00 12.50 N ATOM 495 CA VAL A 57 -4.097 -1.737 -4.806 1.00 12.50 C ATOM 496 C VAL A 57 -5.343 -2.615 -4.882 1.00 12.50 C ATOM 497 O VAL A 57 -6.257 -2.355 -5.668 1.00 12.50 O ATOM 498 CB VAL A 57 -3.353 -2.040 -3.510 1.00 12.50 C ATOM 499 CG1 VAL A 57 -2.165 -1.093 -3.349 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.312 -1.863 -2.331 1.00 12.50 C ATOM 0 H VAL A 57 -4.829 0.038 -3.971 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.464 -1.955 -5.666 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.983 -3.065 -3.539 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.642 -1.320 -2.420 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.483 -1.219 -4.189 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.521 -0.063 -3.323 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.788 -2.078 -1.400 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.680 -0.837 -2.312 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -5.153 -2.548 -2.440 1.00 12.50 H new ATOM 510 N GLY A 58 -5.366 -3.661 -4.055 1.00 12.50 N ATOM 511 CA GLY A 58 -6.495 -4.582 -4.025 1.00 12.50 C ATOM 512 C GLY A 58 -6.738 -5.159 -2.629 1.00 12.50 C ATOM 513 O GLY A 58 -6.100 -6.133 -2.233 1.00 12.50 O ATOM 0 H GLY A 58 -4.617 -3.888 -3.401 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.393 -4.064 -4.363 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.315 -5.397 -4.726 1.00 12.50 H new ATOM 517 N LEU A 59 -7.693 -4.570 -1.905 1.00 12.50 N ATOM 518 CA LEU A 59 -8.059 -5.044 -0.565 1.00 12.50 C ATOM 519 C LEU A 59 -9.212 -4.224 0.008 1.00 12.50 C ATOM 520 O LEU A 59 -9.624 -3.214 -0.566 1.00 12.50 O ATOM 521 CB LEU A 59 -6.877 -5.021 0.429 1.00 12.50 C ATOM 522 CG LEU A 59 -5.876 -3.882 0.154 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.566 -2.637 -0.399 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.195 -3.496 1.467 1.00 12.50 C ATOM 0 H LEU A 59 -8.228 -3.762 -2.224 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.367 -6.082 -0.691 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.265 -4.919 1.443 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.353 -5.976 0.383 1.00 12.50 H new ATOM 0 HG LEU A 59 -5.159 -4.241 -0.584 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.824 -1.859 -0.578 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -7.067 -2.884 -1.335 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.301 -2.278 0.322 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.484 -2.690 1.285 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -5.947 -3.162 2.182 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.668 -4.360 1.871 1.00 12.50 H new ATOM 536 N LYS A 60 -9.730 -4.682 1.147 1.00 12.50 N ATOM 537 CA LYS A 60 -10.841 -4.011 1.813 1.00 12.50 C ATOM 538 C LYS A 60 -10.601 -3.970 3.320 1.00 12.50 C ATOM 539 O LYS A 60 -10.607 -5.007 3.987 1.00 12.50 O ATOM 540 CB LYS A 60 -12.150 -4.758 1.528 1.00 50.00 C ATOM 541 CG LYS A 60 -12.163 -5.280 0.081 1.00 50.00 C ATOM 542 CD LYS A 60 -11.552 -6.688 0.026 1.00 50.00 C ATOM 543 CE LYS A 60 -11.324 -7.094 -1.432 1.00 50.00 C ATOM 544 NZ LYS A 60 -12.578 -6.883 -2.210 1.00 50.00 N ATOM 0 H LYS A 60 -9.396 -5.517 1.627 1.00 12.50 H new ATOM 0 HA LYS A 60 -10.913 -2.993 1.431 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.260 -5.590 2.223 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -12.999 -4.093 1.690 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -13.185 -5.303 -0.297 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.600 -4.605 -0.563 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -10.608 -6.707 0.571 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -12.216 -7.402 0.513 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -10.514 -6.505 -1.862 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -11.022 -8.140 -1.486 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -12.554 -7.465 -3.071 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -13.397 -7.156 -1.630 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -12.659 -5.880 -2.472 1.00 50.00 H new ATOM 558 N GLN A 61 -10.383 -2.765 3.847 1.00 12.50 N ATOM 559 CA GLN A 61 -10.134 -2.584 5.279 1.00 12.50 C ATOM 560 C GLN A 61 -8.796 -3.201 5.686 1.00 12.50 C ATOM 561 O GLN A 61 -8.367 -3.072 6.833 1.00 12.50 O ATOM 562 CB GLN A 61 -11.268 -3.211 6.096 1.00 25.00 C ATOM 563 CG GLN A 61 -11.373 -2.510 7.454 1.00 25.00 C ATOM 564 CD GLN A 61 -12.345 -3.261 8.359 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.133 -4.081 7.887 1.00 50.00 O ATOM 566 NE2 GLN A 61 -12.336 -3.029 9.643 1.00 50.00 N ATOM 0 H GLN A 61 -10.374 -1.901 3.306 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.094 -1.514 5.482 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -12.211 -3.122 5.556 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.081 -4.275 6.239 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -10.391 -2.461 7.924 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -11.712 -1.483 7.317 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -11.683 -2.350 10.034 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -12.982 -3.527 10.256 1.00 50.00 H new ATOM 575 N ALA A 62 -8.145 -3.868 4.735 1.00 12.50 N ATOM 576 CA ALA A 62 -6.857 -4.509 4.985 1.00 12.50 C ATOM 577 C ALA A 62 -7.021 -5.682 5.953 1.00 12.50 C ATOM 578 O ALA A 62 -7.595 -5.527 7.031 1.00 12.50 O ATOM 579 CB ALA A 62 -5.863 -3.499 5.568 1.00 50.00 C ATOM 0 H ALA A 62 -8.490 -3.978 3.782 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.473 -4.882 4.036 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -4.908 -3.992 5.749 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -5.721 -2.680 4.863 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.252 -3.106 6.507 1.00 50.00 H new ATOM 585 N PRO A 63 -6.532 -6.845 5.591 1.00 16.66 N ATOM 586 CA PRO A 63 -6.623 -8.061 6.450 1.00 16.66 C ATOM 587 C PRO A 63 -6.313 -7.760 7.915 1.00 16.66 C ATOM 588 O PRO A 63 -5.450 -6.935 8.216 1.00 16.66 O ATOM 589 CB PRO A 63 -5.572 -8.996 5.854 1.00 16.66 C ATOM 590 CG PRO A 63 -5.474 -8.614 4.415 1.00 16.66 C ATOM 591 CD PRO A 63 -5.837 -7.129 4.323 1.00 16.66 C ATOM 0 HA PRO A 63 -7.628 -8.484 6.457 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -4.612 -8.880 6.358 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -5.866 -10.040 5.965 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.467 -8.789 4.037 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -6.152 -9.215 3.809 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.948 -6.509 4.209 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.478 -6.929 3.464 1.00 16.66 H new ATOM 599 N LYS A 64 -7.022 -8.437 8.818 1.00 25.00 N ATOM 600 CA LYS A 64 -6.819 -8.240 10.253 1.00 25.00 C ATOM 601 C LYS A 64 -5.330 -8.254 10.597 1.00 25.00 C ATOM 602 O LYS A 64 -4.881 -7.520 11.478 1.00 25.00 O ATOM 603 CB LYS A 64 -7.542 -9.342 11.036 1.00 25.00 C ATOM 604 CG LYS A 64 -7.540 -9.011 12.534 1.00 25.00 C ATOM 605 CD LYS A 64 -8.586 -7.930 12.830 1.00 25.00 C ATOM 606 CE LYS A 64 -8.710 -7.738 14.343 1.00 25.00 C ATOM 607 NZ LYS A 64 -9.443 -8.894 14.934 1.00 25.00 N ATOM 0 H LYS A 64 -7.739 -9.124 8.583 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.229 -7.268 10.529 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -8.567 -9.440 10.679 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -7.052 -10.301 10.867 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -7.757 -9.908 13.114 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -6.552 -8.666 12.838 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -8.298 -6.991 12.356 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -9.550 -8.217 12.409 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -7.720 -7.654 14.792 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -9.238 -6.810 14.560 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -9.779 -8.642 15.885 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -10.256 -9.134 14.332 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -8.806 -9.713 14.998 1.00 25.00 H new ATOM 621 N GLY A 65 -4.572 -9.089 9.891 1.00 25.00 N ATOM 622 CA GLY A 65 -3.133 -9.188 10.122 1.00 25.00 C ATOM 623 C GLY A 65 -2.408 -7.972 9.554 1.00 25.00 C ATOM 624 O GLY A 65 -2.473 -6.879 10.119 1.00 25.00 O ATOM 0 H GLY A 65 -4.927 -9.704 9.158 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.936 -9.268 11.191 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.747 -10.096 9.659 1.00 25.00 H new ATOM 628 N LYS A 66 -1.722 -8.170 8.431 1.00 12.50 N ATOM 629 CA LYS A 66 -0.990 -7.084 7.784 1.00 12.50 C ATOM 630 C LYS A 66 -1.205 -7.113 6.276 1.00 12.50 C ATOM 631 O LYS A 66 -1.401 -8.176 5.685 1.00 12.50 O ATOM 632 CB LYS A 66 0.515 -7.210 8.050 1.00 12.50 C ATOM 633 CG LYS A 66 0.796 -7.314 9.551 1.00 12.50 C ATOM 634 CD LYS A 66 2.248 -7.763 9.752 1.00 12.50 C ATOM 635 CE LYS A 66 2.591 -7.792 11.243 1.00 12.50 C ATOM 636 NZ LYS A 66 3.938 -8.406 11.421 1.00 12.50 N ATOM 0 H LYS A 66 -1.658 -9.068 7.952 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.366 -6.148 8.198 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.906 -8.091 7.541 1.00 12.50 H new ATOM 0 HB3 LYS A 66 1.035 -6.346 7.637 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.628 -6.351 10.034 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.113 -8.026 10.014 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.394 -8.753 9.319 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.922 -7.084 9.230 1.00 12.50 H new ATOM 0 HE2 LYS A 66 2.581 -6.781 11.651 1.00 12.50 H new ATOM 0 HE3 LYS A 66 1.842 -8.364 11.790 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 4.178 -8.429 12.433 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 3.930 -9.376 11.045 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 4.647 -7.842 10.910 1.00 12.50 H new ATOM 650 N TRP A 67 -1.123 -5.939 5.662 1.00 99.99 N ATOM 651 CA TRP A 67 -1.261 -5.820 4.218 1.00 99.99 C ATOM 652 C TRP A 67 0.057 -5.322 3.651 1.00 99.99 C ATOM 653 O TRP A 67 0.901 -4.815 4.390 1.00 99.99 O ATOM 654 CB TRP A 67 -2.388 -4.846 3.857 1.00 99.99 C ATOM 655 CG TRP A 67 -2.266 -4.437 2.419 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.711 -3.282 1.992 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.687 -5.154 1.221 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.775 -3.236 0.613 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.360 -4.369 0.090 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.314 -6.393 1.006 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.643 -4.797 -1.205 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.601 -6.826 -0.300 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.264 -6.030 -1.403 1.00 99.99 C ATOM 0 H TRP A 67 -0.961 -5.055 6.144 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.512 -6.793 3.795 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.356 -5.316 4.030 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.341 -3.967 4.500 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.286 -2.518 2.626 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.431 -2.458 0.050 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.577 -7.016 1.848 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.383 -4.178 -2.051 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -4.085 -7.779 -0.455 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.485 -6.370 -2.404 1.00 99.99 H new ATOM 674 N TYR A 68 0.235 -5.462 2.350 1.00 99.99 N ATOM 675 CA TYR A 68 1.459 -5.011 1.721 1.00 99.99 C ATOM 676 C TYR A 68 1.164 -3.902 0.739 1.00 99.99 C ATOM 677 O TYR A 68 0.358 -4.056 -0.173 1.00 99.99 O ATOM 678 CB TYR A 68 2.160 -6.172 1.038 1.00 99.99 C ATOM 679 CG TYR A 68 2.936 -6.923 2.092 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.204 -6.470 2.483 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.381 -8.057 2.696 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.916 -7.157 3.473 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.093 -8.741 3.687 1.00 99.99 C ATOM 684 CZ TYR A 68 4.361 -8.292 4.075 1.00 99.99 C ATOM 685 OH TYR A 68 5.062 -8.965 5.054 1.00 99.99 O ATOM 0 H TYR A 68 -0.445 -5.880 1.715 1.00 99.99 H new ATOM 0 HA TYR A 68 2.126 -4.617 2.488 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.434 -6.828 0.557 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.828 -5.809 0.257 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.631 -5.592 2.021 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.403 -8.404 2.397 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.894 -6.811 3.773 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.664 -9.616 4.153 1.00 99.99 H new ATOM 0 HH TYR A 68 4.534 -9.729 5.368 1.00 99.99 H new ATOM 695 N CYS A 69 1.816 -2.777 0.976 1.00 99.99 N ATOM 696 CA CYS A 69 1.648 -1.578 0.169 1.00 99.99 C ATOM 697 C CYS A 69 1.233 -1.867 -1.273 1.00 99.99 C ATOM 698 O CYS A 69 0.477 -1.098 -1.864 1.00 99.99 O ATOM 699 CB CYS A 69 2.939 -0.767 0.178 1.00 99.99 C ATOM 700 SG CYS A 69 4.387 -1.796 0.679 1.00 99.99 S ATOM 0 H CYS A 69 2.483 -2.668 1.740 1.00 99.99 H new ATOM 0 HA CYS A 69 0.834 -1.011 0.621 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.114 -0.350 -0.814 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.836 0.074 0.863 1.00 99.99 H new ATOM 0 HG CYS A 69 5.487 -1.165 0.393 1.00 99.99 H new ATOM 705 N SER A 70 1.725 -2.962 -1.834 1.00 99.99 N ATOM 706 CA SER A 70 1.389 -3.322 -3.209 1.00 99.99 C ATOM 707 C SER A 70 1.817 -4.751 -3.500 1.00 99.99 C ATOM 708 O SER A 70 2.565 -5.352 -2.726 1.00 99.99 O ATOM 709 CB SER A 70 2.091 -2.373 -4.185 1.00 99.99 C ATOM 710 OG SER A 70 1.387 -1.140 -4.233 1.00 99.99 O ATOM 0 H SER A 70 2.354 -3.614 -1.365 1.00 99.99 H new ATOM 0 HA SER A 70 0.309 -3.239 -3.335 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.120 -2.205 -3.869 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.132 -2.820 -5.178 1.00 99.99 H new ATOM 0 HG SER A 70 0.677 -1.142 -3.558 1.00 99.99 H new ATOM 716 N LYS A 71 1.351 -5.290 -4.626 1.00 99.99 N ATOM 717 CA LYS A 71 1.713 -6.647 -5.010 1.00 99.99 C ATOM 718 C LYS A 71 3.226 -6.811 -4.913 1.00 99.99 C ATOM 719 O LYS A 71 3.733 -7.909 -4.683 1.00 99.99 O ATOM 720 CB LYS A 71 1.245 -6.938 -6.437 1.00 99.99 C ATOM 721 CG LYS A 71 -0.287 -6.945 -6.484 1.00 99.99 C ATOM 722 CD LYS A 71 -0.756 -7.462 -7.848 1.00 99.99 C ATOM 723 CE LYS A 71 -2.283 -7.380 -7.936 1.00 99.99 C ATOM 724 NZ LYS A 71 -2.725 -5.982 -7.664 1.00 99.99 N ATOM 0 H LYS A 71 0.730 -4.812 -5.279 1.00 99.99 H new ATOM 0 HA LYS A 71 1.226 -7.352 -4.337 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.636 -6.184 -7.120 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.634 -7.901 -6.769 1.00 99.99 H new ATOM 0 HG2 LYS A 71 -0.683 -7.577 -5.689 1.00 99.99 H new ATOM 0 HG3 LYS A 71 -0.671 -5.939 -6.313 1.00 99.99 H new ATOM 0 HD2 LYS A 71 -0.304 -6.872 -8.646 1.00 99.99 H new ATOM 0 HD3 LYS A 71 -0.429 -8.492 -7.989 1.00 99.99 H new ATOM 0 HE2 LYS A 71 -2.618 -7.692 -8.925 1.00 99.99 H new ATOM 0 HE3 LYS A 71 -2.736 -8.062 -7.216 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 -3.646 -5.815 -8.117 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -2.812 -5.839 -6.638 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 -2.025 -5.316 -8.048 1.00 99.99 H new ATOM 738 N ASP A 72 3.933 -5.690 -5.064 1.00 99.99 N ATOM 739 CA ASP A 72 5.387 -5.684 -4.968 1.00 99.99 C ATOM 740 C ASP A 72 5.798 -5.618 -3.502 1.00 99.99 C ATOM 741 O ASP A 72 6.499 -6.494 -3.011 1.00 99.99 O ATOM 742 CB ASP A 72 5.960 -4.476 -5.716 1.00 99.99 C ATOM 743 CG ASP A 72 5.583 -4.530 -7.196 1.00 99.99 C ATOM 744 OD1 ASP A 72 5.369 -5.622 -7.699 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.517 -3.476 -7.809 1.00 99.99 O ATOM 0 H ASP A 72 3.519 -4.777 -5.253 1.00 99.99 H new ATOM 0 HA ASP A 72 5.778 -6.597 -5.418 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.582 -3.555 -5.273 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.045 -4.459 -5.612 1.00 99.99 H new ATOM 750 N CYS A 73 5.334 -4.574 -2.813 1.00 12.50 N ATOM 751 CA CYS A 73 5.625 -4.381 -1.389 1.00 12.50 C ATOM 752 C CYS A 73 5.719 -5.738 -0.670 1.00 12.50 C ATOM 753 O CYS A 73 6.617 -5.959 0.142 1.00 12.50 O ATOM 754 CB CYS A 73 4.502 -3.530 -0.784 1.00 12.50 C ATOM 755 SG CYS A 73 5.148 -2.203 0.354 1.00 12.50 S ATOM 0 H CYS A 73 4.751 -3.843 -3.221 1.00 12.50 H new ATOM 0 HA CYS A 73 6.583 -3.876 -1.269 1.00 12.50 H new ATOM 0 HB2 CYS A 73 3.928 -3.068 -1.587 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.818 -4.175 -0.233 1.00 12.50 H new ATOM 0 HG CYS A 73 4.217 -1.861 1.194 1.00 12.50 H new ATOM 760 N LYS A 74 4.796 -6.651 -1.002 1.00 12.50 N ATOM 761 CA LYS A 74 4.790 -7.993 -0.409 1.00 12.50 C ATOM 762 C LYS A 74 5.994 -8.789 -0.903 1.00 12.50 C ATOM 763 O LYS A 74 6.764 -9.332 -0.111 1.00 12.50 O ATOM 764 CB LYS A 74 3.491 -8.729 -0.790 1.00 16.66 C ATOM 765 CG LYS A 74 3.604 -10.234 -0.482 1.00 16.66 C ATOM 766 CD LYS A 74 3.390 -10.480 1.014 1.00 50.00 C ATOM 767 CE LYS A 74 3.576 -11.968 1.328 1.00 50.00 C ATOM 768 NZ LYS A 74 2.697 -12.781 0.441 1.00 50.00 N ATOM 0 H LYS A 74 4.048 -6.485 -1.675 1.00 12.50 H new ATOM 0 HA LYS A 74 4.845 -7.899 0.676 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.652 -8.303 -0.240 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.284 -8.585 -1.850 1.00 16.66 H new ATOM 0 HG2 LYS A 74 2.864 -10.788 -1.060 1.00 16.66 H new ATOM 0 HG3 LYS A 74 4.585 -10.603 -0.783 1.00 16.66 H new ATOM 0 HD2 LYS A 74 4.096 -9.886 1.594 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.389 -10.160 1.305 1.00 50.00 H new ATOM 0 HE2 LYS A 74 4.618 -12.253 1.184 1.00 50.00 H new ATOM 0 HE3 LYS A 74 3.334 -12.162 2.373 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 2.339 -13.604 0.967 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 1.896 -12.201 0.120 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 3.241 -13.107 -0.383 1.00 50.00 H new ATOM 782 N GLU A 75 6.141 -8.854 -2.222 1.00 12.50 N ATOM 783 CA GLU A 75 7.246 -9.584 -2.835 1.00 12.50 C ATOM 784 C GLU A 75 8.582 -8.924 -2.507 1.00 12.50 C ATOM 785 O GLU A 75 9.603 -9.601 -2.396 1.00 12.50 O ATOM 786 CB GLU A 75 7.053 -9.634 -4.353 1.00 50.00 C ATOM 787 CG GLU A 75 5.757 -10.383 -4.683 1.00 50.00 C ATOM 788 CD GLU A 75 5.842 -11.831 -4.203 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.879 -12.445 -4.401 1.00 50.00 O ATOM 790 OE2 GLU A 75 4.868 -12.307 -3.643 1.00 50.00 O ATOM 0 H GLU A 75 5.509 -8.410 -2.888 1.00 12.50 H new ATOM 0 HA GLU A 75 7.255 -10.597 -2.434 1.00 12.50 H new ATOM 0 HB2 GLU A 75 7.014 -8.623 -4.758 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.902 -10.132 -4.821 1.00 50.00 H new ATOM 0 HG2 GLU A 75 4.911 -9.885 -4.209 1.00 50.00 H new ATOM 0 HG3 GLU A 75 5.579 -10.359 -5.758 1.00 50.00 H new ATOM 797 N ILE A 76 8.568 -7.603 -2.346 1.00 16.66 N ATOM 798 CA ILE A 76 9.785 -6.867 -2.021 1.00 16.66 C ATOM 799 C ILE A 76 10.276 -7.275 -0.635 1.00 16.66 C ATOM 800 O ILE A 76 11.480 -7.393 -0.403 1.00 16.66 O ATOM 801 CB ILE A 76 9.519 -5.354 -2.066 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.105 -4.943 -3.485 1.00 50.00 C ATOM 803 CG2 ILE A 76 10.793 -4.595 -1.678 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.501 -3.535 -3.461 1.00 50.00 C ATOM 0 H ILE A 76 7.733 -7.024 -2.435 1.00 16.66 H new ATOM 0 HA ILE A 76 10.553 -7.105 -2.757 1.00 16.66 H new ATOM 0 HB ILE A 76 8.719 -5.113 -1.366 1.00 50.00 H new ATOM 0 HG12 ILE A 76 9.970 -4.966 -4.147 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.380 -5.653 -3.882 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.602 -3.522 -1.711 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.093 -4.879 -0.669 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.591 -4.843 -2.378 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.208 -3.247 -4.471 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.625 -3.526 -2.813 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.240 -2.829 -3.082 1.00 50.00 H new ATOM 816 N ALA A 77 9.330 -7.503 0.276 1.00 50.00 N ATOM 817 CA ALA A 77 9.671 -7.917 1.635 1.00 50.00 C ATOM 818 C ALA A 77 10.359 -9.273 1.606 1.00 50.00 C ATOM 819 O ALA A 77 11.386 -9.476 2.254 1.00 50.00 O ATOM 820 CB ALA A 77 8.406 -8.005 2.493 1.00 50.00 C ATOM 0 H ALA A 77 8.330 -7.409 0.099 1.00 50.00 H new ATOM 0 HA ALA A 77 10.345 -7.178 2.067 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.673 -8.314 3.504 1.00 50.00 H new ATOM 0 HB2 ALA A 77 7.922 -7.029 2.528 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.722 -8.734 2.059 1.00 50.00 H new ATOM 826 N ASN A 78 9.785 -10.196 0.841 1.00 50.00 N ATOM 827 CA ASN A 78 10.345 -11.534 0.718 1.00 50.00 C ATOM 828 C ASN A 78 11.592 -11.502 -0.162 1.00 50.00 C ATOM 829 O ASN A 78 12.553 -12.230 0.084 1.00 50.00 O ATOM 830 CB ASN A 78 9.305 -12.483 0.108 1.00 50.00 C ATOM 831 CG ASN A 78 9.008 -13.631 1.070 1.00 50.00 C ATOM 832 OD1 ASN A 78 8.987 -14.793 0.662 1.00 50.00 O ATOM 833 ND2 ASN A 78 8.774 -13.375 2.328 1.00 50.00 N ATOM 0 H ASN A 78 8.935 -10.041 0.299 1.00 50.00 H new ATOM 0 HA ASN A 78 10.619 -11.893 1.710 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.388 -11.936 -0.111 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.674 -12.878 -0.838 1.00 50.00 H new ATOM 0 HD21 ASN A 78 8.573 -14.138 2.975 1.00 50.00 H new ATOM 0 HD22 ASN A 78 8.792 -12.412 2.664 1.00 50.00 H new ATOM 926 N ALA P 1 -0.784 -3.891 9.376 1.00 0.00 N ATOM 927 CA ALA P 1 -0.045 -2.723 8.815 1.00 0.00 C ATOM 928 C ALA P 1 -0.757 -1.431 9.207 1.00 0.00 C ATOM 929 O ALA P 1 -1.980 -1.406 9.342 1.00 0.00 O ATOM 930 CB ALA P 1 0.002 -2.843 7.288 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.270 -4.767 9.152 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.861 -3.790 10.408 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.736 -3.932 8.960 1.00 0.00 H new ATOM 0 HA ALA P 1 0.970 -2.707 9.211 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.541 -1.992 6.873 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.512 -3.766 7.011 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.014 -2.857 6.893 1.00 0.00 H new ATOM 938 N ARG P 2 0.015 -0.355 9.370 1.00 0.00 N ATOM 939 CA ARG P 2 -0.566 0.941 9.722 1.00 0.00 C ATOM 940 C ARG P 2 -1.461 1.397 8.576 1.00 0.00 C ATOM 941 O ARG P 2 -0.978 1.630 7.469 1.00 0.00 O ATOM 942 CB ARG P 2 0.532 1.994 9.972 1.00 0.00 C ATOM 943 CG ARG P 2 1.890 1.317 10.228 1.00 0.00 C ATOM 944 CD ARG P 2 2.648 1.160 8.905 1.00 0.00 C ATOM 945 NE ARG P 2 3.991 0.631 9.142 1.00 0.00 N ATOM 946 CZ ARG P 2 5.083 1.380 8.976 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.981 2.637 8.631 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.263 0.857 9.167 1.00 0.00 N ATOM 0 H ARG P 2 1.030 -0.354 9.266 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.143 0.834 10.640 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.608 2.658 9.111 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.261 2.612 10.828 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.478 1.913 10.926 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.739 0.341 10.690 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.099 0.491 8.242 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.715 2.124 8.401 1.00 0.00 H new ATOM 0 HE ARG P 2 4.096 -0.338 9.443 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.061 3.053 8.486 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.821 3.201 8.507 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.349 -0.121 9.442 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.100 1.427 9.041 1.00 0.00 H new ATOM 962 N THR P 3 -2.768 1.481 8.822 1.00 0.00 N ATOM 963 CA THR P 3 -3.690 1.863 7.755 1.00 0.00 C ATOM 964 C THR P 3 -4.525 3.093 8.087 1.00 0.00 C ATOM 965 O THR P 3 -4.845 3.370 9.244 1.00 0.00 O ATOM 966 CB THR P 3 -4.644 0.701 7.444 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.598 0.578 8.490 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.864 -0.609 7.311 1.00 0.00 C ATOM 0 H THR P 3 -3.203 1.295 9.726 1.00 0.00 H new ATOM 0 HA THR P 3 -3.068 2.107 6.894 1.00 0.00 H new ATOM 0 HB THR P 3 -5.152 0.906 6.502 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.208 -0.163 8.291 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.555 -1.423 7.091 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.138 -0.520 6.503 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.343 -0.818 8.245 1.00 0.00 H new