USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 380 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 -95:sc= -60.5! USER MOD Set 1.2: A 73 CYS SG : rot -150:sc= -49.7! USER MOD Set 2.1: A 33 ASN :FLIP amide:sc= -4.04! C(o=-26!,f=-17!) USER MOD Set 2.2: A 36 TYR OH : rot 84:sc= 1.06 USER MOD Set 2.3: A 39 MET CE :methyl 152:sc= -5.36! (180deg=-4.7!) USER MOD Set 2.4: A 53 HIS : no HE2:sc= -8.44! C(o=-17!,f=-18!) USER MOD Set 3.1: A 29 CYS SG : rot -139:sc= -37.3! USER MOD Set 3.2: A 31 CYS SG : rot 94:sc= -39.1! USER MOD Set 3.3: A 56 CYS SG : rot -116:sc= -40.7! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -59:sc= 0.648 USER MOD Single : A 44 ASN : amide:sc= -11.7! C(o=-12!,f=-13!) USER MOD Single : A 54 TYR OH : rot 55:sc= 1.03 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN :FLIP amide:sc= -0.203 F(o=-1.7!,f=-0.2) USER MOD Single : A 64 LYS NZ :NH3+ -163:sc= -0.0119 (180deg=-0.182) USER MOD Single : A 66 LYS NZ :NH3+ -153:sc= -0.0506 (180deg=-0.42) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.23 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -0.0615 K(o=-0.061,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 27 -8.441 8.821 -5.119 1.00 12.50 N ATOM 49 CA VAL A 27 -7.585 7.872 -5.835 1.00 12.50 C ATOM 50 C VAL A 27 -6.232 7.735 -5.142 1.00 12.50 C ATOM 51 O VAL A 27 -5.706 8.713 -4.612 1.00 12.50 O ATOM 52 CB VAL A 27 -7.368 8.359 -7.273 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.350 7.463 -7.986 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.696 8.322 -8.028 1.00 16.66 C ATOM 0 HA VAL A 27 -8.078 6.900 -5.841 1.00 12.50 H new ATOM 0 HB VAL A 27 -6.987 9.380 -7.249 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.204 7.818 -9.006 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.401 7.494 -7.452 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.720 6.438 -8.008 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.543 8.668 -9.050 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.077 7.301 -8.044 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.416 8.971 -7.529 1.00 16.66 H new ATOM 64 N TYR A 28 -5.666 6.525 -5.157 1.00 12.50 N ATOM 65 CA TYR A 28 -4.366 6.303 -4.526 1.00 12.50 C ATOM 66 C TYR A 28 -3.493 5.315 -5.321 1.00 12.50 C ATOM 67 O TYR A 28 -2.581 5.727 -6.040 1.00 12.50 O ATOM 68 CB TYR A 28 -4.540 5.760 -3.104 1.00 12.50 C ATOM 69 CG TYR A 28 -5.210 6.772 -2.203 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.556 7.967 -1.874 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.471 6.495 -1.663 1.00 12.50 C ATOM 72 CE1 TYR A 28 -5.164 8.882 -1.005 1.00 12.50 C ATOM 73 CE2 TYR A 28 -7.081 7.412 -0.801 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.427 8.604 -0.469 1.00 12.50 C ATOM 75 OH TYR A 28 -7.026 9.499 0.393 1.00 12.50 O ATOM 0 H TYR A 28 -6.079 5.700 -5.591 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.866 7.271 -4.503 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.134 4.847 -3.132 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.566 5.494 -2.693 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.583 8.182 -2.291 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.974 5.572 -1.912 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.659 9.801 -0.749 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -8.058 7.200 -0.391 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.899 9.152 0.670 1.00 12.50 H new ATOM 85 N CYS A 29 -3.756 4.012 -5.141 1.00 12.50 N ATOM 86 CA CYS A 29 -2.969 2.951 -5.798 1.00 12.50 C ATOM 87 C CYS A 29 -2.787 3.192 -7.297 1.00 12.50 C ATOM 88 O CYS A 29 -3.535 3.951 -7.915 1.00 12.50 O ATOM 89 CB CYS A 29 -3.622 1.577 -5.535 1.00 12.50 C ATOM 90 SG CYS A 29 -4.302 0.831 -7.067 1.00 12.50 S ATOM 0 H CYS A 29 -4.508 3.665 -4.546 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.970 2.967 -5.363 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.884 0.903 -5.101 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -4.421 1.690 -4.802 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.453 0.284 -6.809 1.00 12.50 H new ATOM 95 N PHE A 30 -1.772 2.532 -7.873 1.00 12.50 N ATOM 96 CA PHE A 30 -1.478 2.668 -9.304 1.00 12.50 C ATOM 97 C PHE A 30 -2.634 2.141 -10.148 1.00 12.50 C ATOM 98 O PHE A 30 -2.506 1.965 -11.357 1.00 12.50 O ATOM 99 CB PHE A 30 -0.207 1.900 -9.671 1.00 16.66 C ATOM 100 CG PHE A 30 0.954 2.429 -8.871 1.00 16.66 C ATOM 101 CD1 PHE A 30 1.612 3.596 -9.279 1.00 16.66 C ATOM 102 CD2 PHE A 30 1.376 1.751 -7.725 1.00 16.66 C ATOM 103 CE1 PHE A 30 2.691 4.084 -8.536 1.00 50.00 C ATOM 104 CE2 PHE A 30 2.454 2.237 -6.983 1.00 50.00 C ATOM 105 CZ PHE A 30 3.112 3.404 -7.387 1.00 50.00 C ATOM 0 H PHE A 30 -1.145 1.903 -7.372 1.00 12.50 H new ATOM 0 HA PHE A 30 -1.334 3.729 -9.509 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.343 0.837 -9.473 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -0.003 2.002 -10.737 1.00 16.66 H new ATOM 0 HD1 PHE A 30 1.286 4.118 -10.166 1.00 16.66 H new ATOM 0 HD2 PHE A 30 0.868 0.850 -7.413 1.00 16.66 H new ATOM 0 HE1 PHE A 30 3.199 4.984 -8.848 1.00 50.00 H new ATOM 0 HE2 PHE A 30 2.780 1.712 -6.097 1.00 50.00 H new ATOM 0 HZ PHE A 30 3.945 3.780 -6.812 1.00 50.00 H new ATOM 115 N CYS A 31 -3.759 1.900 -9.495 1.00 12.50 N ATOM 116 CA CYS A 31 -4.947 1.405 -10.169 1.00 12.50 C ATOM 117 C CYS A 31 -5.776 2.584 -10.657 1.00 12.50 C ATOM 118 O CYS A 31 -6.738 2.421 -11.408 1.00 12.50 O ATOM 119 CB CYS A 31 -5.749 0.548 -9.200 1.00 12.50 C ATOM 120 SG CYS A 31 -4.802 0.369 -7.644 1.00 12.50 S ATOM 0 H CYS A 31 -3.874 2.041 -8.491 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.667 0.796 -11.029 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.717 1.009 -9.001 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.946 -0.431 -9.637 1.00 12.50 H new ATOM 0 HG CYS A 31 -5.177 1.284 -6.800 1.00 12.50 H new ATOM 125 N ARG A 32 -5.354 3.777 -10.232 1.00 12.50 N ATOM 126 CA ARG A 32 -5.996 5.030 -10.623 1.00 12.50 C ATOM 127 C ARG A 32 -7.425 5.173 -10.068 1.00 12.50 C ATOM 128 O ARG A 32 -8.124 6.122 -10.418 1.00 12.50 O ATOM 129 CB ARG A 32 -5.998 5.161 -12.157 1.00 12.50 C ATOM 130 CG ARG A 32 -4.550 5.282 -12.670 1.00 12.50 C ATOM 131 CD ARG A 32 -4.502 5.164 -14.203 1.00 50.00 C ATOM 132 NE ARG A 32 -5.546 5.982 -14.819 1.00 50.00 N ATOM 133 CZ ARG A 32 -6.683 5.447 -15.262 1.00 50.00 C ATOM 134 NH1 ARG A 32 -6.935 4.176 -15.084 1.00 50.00 N ATOM 135 NH2 ARG A 32 -7.561 6.204 -15.856 1.00 50.00 N ATOM 0 H ARG A 32 -4.557 3.900 -9.607 1.00 12.50 H new ATOM 0 HA ARG A 32 -5.412 5.839 -10.184 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -6.481 4.293 -12.605 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -6.574 6.036 -12.456 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -4.129 6.239 -12.361 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -3.934 4.503 -12.221 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -3.524 5.480 -14.566 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -4.629 4.122 -14.496 1.00 50.00 H new ATOM 0 HE ARG A 32 -5.400 6.987 -14.912 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -6.258 3.584 -14.602 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -7.809 3.776 -15.427 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -7.376 7.199 -15.979 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -8.434 5.801 -16.198 1.00 50.00 H new ATOM 149 N ASN A 33 -7.851 4.258 -9.193 1.00 12.50 N ATOM 150 CA ASN A 33 -9.196 4.350 -8.611 1.00 12.50 C ATOM 151 C ASN A 33 -9.139 4.735 -7.135 1.00 12.50 C ATOM 152 O ASN A 33 -8.066 4.957 -6.583 1.00 12.50 O ATOM 153 CB ASN A 33 -9.955 3.028 -8.761 1.00 12.50 C ATOM 154 CG ASN A 33 -9.048 1.838 -8.461 1.00 12.50 C ATOM 155 OD1 ASN A 33 -8.628 1.623 -7.243 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -8.736 1.066 -9.364 1.00 50.00 N flip ATOM 0 H ASN A 33 -7.299 3.461 -8.876 1.00 12.50 H new ATOM 0 HA ASN A 33 -9.726 5.130 -9.158 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.810 3.017 -8.085 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.348 2.944 -9.774 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -9.064 1.234 -10.315 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.149 0.257 -9.163 1.00 50.00 H new ATOM 163 N VAL A 34 -10.316 4.816 -6.513 1.00 12.50 N ATOM 164 CA VAL A 34 -10.422 5.179 -5.104 1.00 12.50 C ATOM 165 C VAL A 34 -10.172 3.972 -4.202 1.00 12.50 C ATOM 166 O VAL A 34 -10.209 2.823 -4.652 1.00 12.50 O ATOM 167 CB VAL A 34 -11.826 5.735 -4.842 1.00 12.50 C ATOM 168 CG1 VAL A 34 -12.046 5.937 -3.349 1.00 12.50 C ATOM 169 CG2 VAL A 34 -11.992 7.076 -5.558 1.00 12.50 C ATOM 0 H VAL A 34 -11.211 4.634 -6.967 1.00 12.50 H new ATOM 0 HA VAL A 34 -9.666 5.931 -4.877 1.00 12.50 H new ATOM 0 HB VAL A 34 -12.558 5.021 -5.219 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -13.047 6.332 -3.179 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -11.940 4.983 -2.833 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -11.308 6.641 -2.964 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -12.991 7.468 -5.369 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -11.249 7.782 -5.186 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -11.854 6.936 -6.630 1.00 12.50 H new ATOM 179 N SER A 35 -9.928 4.254 -2.921 1.00 12.50 N ATOM 180 CA SER A 35 -9.685 3.201 -1.943 1.00 12.50 C ATOM 181 C SER A 35 -11.007 2.605 -1.462 1.00 12.50 C ATOM 182 O SER A 35 -11.703 3.187 -0.629 1.00 12.50 O ATOM 183 CB SER A 35 -8.878 3.761 -0.760 1.00 12.50 C ATOM 184 OG SER A 35 -9.531 3.460 0.466 1.00 12.50 O ATOM 0 H SER A 35 -9.894 5.200 -2.541 1.00 12.50 H new ATOM 0 HA SER A 35 -9.106 2.406 -2.414 1.00 12.50 H new ATOM 0 HB2 SER A 35 -7.875 3.335 -0.760 1.00 12.50 H new ATOM 0 HB3 SER A 35 -8.766 4.840 -0.865 1.00 12.50 H new ATOM 0 HG SER A 35 -10.427 3.857 0.465 1.00 12.50 H new ATOM 190 N TYR A 36 -11.341 1.439 -2.006 1.00 12.50 N ATOM 191 CA TYR A 36 -12.575 0.744 -1.650 1.00 12.50 C ATOM 192 C TYR A 36 -12.722 0.625 -0.129 1.00 12.50 C ATOM 193 O TYR A 36 -13.618 1.224 0.470 1.00 12.50 O ATOM 194 CB TYR A 36 -12.576 -0.657 -2.273 1.00 12.50 C ATOM 195 CG TYR A 36 -11.679 -0.684 -3.488 1.00 12.50 C ATOM 196 CD1 TYR A 36 -12.045 0.010 -4.649 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.481 -1.406 -3.450 1.00 12.50 C ATOM 198 CE1 TYR A 36 -11.210 -0.021 -5.772 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.645 -1.434 -4.573 1.00 12.50 C ATOM 200 CZ TYR A 36 -10.011 -0.743 -5.732 1.00 12.50 C ATOM 201 OH TYR A 36 -9.190 -0.777 -6.842 1.00 12.50 O ATOM 0 H TYR A 36 -10.772 0.953 -2.699 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.415 1.323 -2.034 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -12.233 -1.389 -1.542 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.591 -0.938 -2.554 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.969 0.568 -4.677 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.201 -1.942 -2.555 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -11.490 0.512 -6.669 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -8.719 -1.989 -4.544 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.624 0.023 -6.855 1.00 12.50 H new ATOM 211 N GLY A 37 -11.838 -0.155 0.491 1.00 16.66 N ATOM 212 CA GLY A 37 -11.880 -0.346 1.941 1.00 16.66 C ATOM 213 C GLY A 37 -10.473 -0.518 2.500 1.00 16.66 C ATOM 214 O GLY A 37 -9.706 0.445 2.556 1.00 16.66 O ATOM 0 H GLY A 37 -11.090 -0.661 0.018 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.362 0.510 2.412 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.482 -1.223 2.181 1.00 16.66 H new ATOM 218 N PRO A 38 -10.120 -1.719 2.898 1.00 12.50 N ATOM 219 CA PRO A 38 -8.770 -2.033 3.451 1.00 12.50 C ATOM 220 C PRO A 38 -7.675 -1.190 2.787 1.00 12.50 C ATOM 221 O PRO A 38 -7.509 -1.227 1.565 1.00 12.50 O ATOM 222 CB PRO A 38 -8.628 -3.514 3.115 1.00 50.00 C ATOM 223 CG PRO A 38 -10.011 -4.072 3.186 1.00 50.00 C ATOM 224 CD PRO A 38 -10.972 -2.921 2.868 1.00 50.00 C ATOM 0 HA PRO A 38 -8.669 -1.814 4.514 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.199 -3.652 2.122 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -7.966 -4.015 3.821 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.136 -4.887 2.473 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.212 -4.481 4.176 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.441 -3.052 1.893 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.775 -2.858 3.602 1.00 50.00 H new ATOM 232 N MET A 39 -6.962 -0.402 3.596 1.00 12.50 N ATOM 233 CA MET A 39 -5.921 0.482 3.069 1.00 12.50 C ATOM 234 C MET A 39 -4.589 0.324 3.800 1.00 12.50 C ATOM 235 O MET A 39 -4.528 -0.170 4.926 1.00 12.50 O ATOM 236 CB MET A 39 -6.384 1.935 3.200 1.00 12.50 C ATOM 237 CG MET A 39 -7.133 2.356 1.933 1.00 12.50 C ATOM 238 SD MET A 39 -6.612 4.022 1.457 1.00 12.50 S ATOM 239 CE MET A 39 -5.188 3.523 0.460 1.00 12.50 C ATOM 0 H MET A 39 -7.085 -0.358 4.608 1.00 12.50 H new ATOM 0 HA MET A 39 -5.761 0.209 2.026 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.032 2.043 4.070 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.525 2.587 3.360 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.928 1.654 1.125 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.209 2.335 2.108 1.00 12.50 H new ATOM 0 HE1 MET A 39 -5.005 4.270 -0.312 1.00 12.50 H new ATOM 0 HE2 MET A 39 -4.309 3.438 1.098 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.391 2.560 -0.008 1.00 12.50 H new ATOM 249 N VAL A 40 -3.527 0.777 3.134 1.00 12.50 N ATOM 250 CA VAL A 40 -2.179 0.723 3.684 1.00 12.50 C ATOM 251 C VAL A 40 -1.299 1.759 2.981 1.00 12.50 C ATOM 252 O VAL A 40 -1.478 2.022 1.791 1.00 12.50 O ATOM 253 CB VAL A 40 -1.593 -0.678 3.484 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.410 -0.949 1.985 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.239 -0.784 4.202 1.00 12.50 C ATOM 0 H VAL A 40 -3.580 1.189 2.203 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.215 0.944 4.751 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.276 -1.417 3.903 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -0.993 -1.946 1.844 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.375 -0.885 1.483 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.731 -0.209 1.562 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.173 -1.783 4.056 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.449 -0.044 3.792 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.377 -0.600 5.268 1.00 12.50 H new ATOM 265 N ALA A 41 -0.360 2.348 3.717 1.00 12.50 N ATOM 266 CA ALA A 41 0.530 3.357 3.141 1.00 12.50 C ATOM 267 C ALA A 41 1.887 2.752 2.784 1.00 12.50 C ATOM 268 O ALA A 41 2.448 1.986 3.564 1.00 12.50 O ATOM 269 CB ALA A 41 0.736 4.492 4.147 1.00 50.00 C ATOM 0 H ALA A 41 -0.195 2.148 4.704 1.00 12.50 H new ATOM 0 HA ALA A 41 0.068 3.740 2.231 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.399 5.243 3.717 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.225 4.949 4.382 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.181 4.094 5.059 1.00 50.00 H new ATOM 275 N CYS A 42 2.415 3.117 1.607 1.00 12.50 N ATOM 276 CA CYS A 42 3.722 2.614 1.169 1.00 12.50 C ATOM 277 C CYS A 42 4.742 2.806 2.288 1.00 12.50 C ATOM 278 O CYS A 42 5.317 3.888 2.443 1.00 12.50 O ATOM 279 CB CYS A 42 4.187 3.356 -0.103 1.00 12.50 C ATOM 280 SG CYS A 42 5.179 2.206 -1.198 1.00 12.50 S ATOM 0 H CYS A 42 1.962 3.751 0.949 1.00 12.50 H new ATOM 0 HA CYS A 42 3.634 1.553 0.936 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.322 3.733 -0.649 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.792 4.220 0.172 1.00 12.50 H new ATOM 0 HG CYS A 42 6.446 2.356 -0.950 1.00 12.50 H new ATOM 285 N ASP A 43 4.951 1.750 3.078 1.00 12.50 N ATOM 286 CA ASP A 43 5.893 1.802 4.199 1.00 12.50 C ATOM 287 C ASP A 43 7.325 2.003 3.704 1.00 12.50 C ATOM 288 O ASP A 43 8.288 1.764 4.437 1.00 12.50 O ATOM 289 CB ASP A 43 5.815 0.498 5.000 1.00 12.50 C ATOM 290 CG ASP A 43 4.484 0.400 5.746 1.00 12.50 C ATOM 291 OD1 ASP A 43 4.004 1.420 6.215 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.968 -0.702 5.845 1.00 12.50 O ATOM 0 H ASP A 43 4.482 0.851 2.963 1.00 12.50 H new ATOM 0 HA ASP A 43 5.621 2.646 4.832 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.925 -0.354 4.329 1.00 12.50 H new ATOM 0 HB3 ASP A 43 6.640 0.452 5.711 1.00 12.50 H new ATOM 297 N ASN A 44 7.448 2.436 2.455 1.00 12.50 N ATOM 298 CA ASN A 44 8.747 2.662 1.847 1.00 12.50 C ATOM 299 C ASN A 44 9.204 4.107 2.031 1.00 12.50 C ATOM 300 O ASN A 44 8.439 5.041 1.785 1.00 12.50 O ATOM 301 CB ASN A 44 8.645 2.367 0.351 1.00 12.50 C ATOM 302 CG ASN A 44 9.990 1.907 -0.189 1.00 12.50 C ATOM 303 OD1 ASN A 44 10.167 0.737 -0.505 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.953 2.768 -0.320 1.00 12.50 N ATOM 0 H ASN A 44 6.657 2.638 1.843 1.00 12.50 H new ATOM 0 HA ASN A 44 9.473 2.007 2.329 1.00 12.50 H new ATOM 0 HB2 ASN A 44 7.893 1.598 0.176 1.00 12.50 H new ATOM 0 HB3 ASN A 44 8.318 3.260 -0.181 1.00 12.50 H new ATOM 0 HD21 ASN A 44 11.857 2.470 -0.686 1.00 12.50 H new ATOM 0 HD22 ASN A 44 10.805 3.742 -0.057 1.00 12.50 H new ATOM 311 N PRO A 45 10.442 4.307 2.412 1.00 12.50 N ATOM 312 CA PRO A 45 11.021 5.674 2.579 1.00 12.50 C ATOM 313 C PRO A 45 10.881 6.484 1.286 1.00 12.50 C ATOM 314 O PRO A 45 11.087 7.698 1.264 1.00 12.50 O ATOM 315 CB PRO A 45 12.494 5.414 2.904 1.00 25.00 C ATOM 316 CG PRO A 45 12.546 4.015 3.423 1.00 25.00 C ATOM 317 CD PRO A 45 11.418 3.256 2.734 1.00 25.00 C ATOM 0 HA PRO A 45 10.518 6.253 3.353 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.118 5.527 2.017 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.863 6.122 3.646 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.511 3.557 3.207 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.421 3.998 4.506 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.768 2.745 1.837 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.989 2.496 3.387 1.00 25.00 H new ATOM 325 N ALA A 46 10.503 5.777 0.219 1.00 12.50 N ATOM 326 CA ALA A 46 10.293 6.380 -1.091 1.00 12.50 C ATOM 327 C ALA A 46 8.853 6.116 -1.517 1.00 12.50 C ATOM 328 O ALA A 46 7.954 6.876 -1.154 1.00 12.50 O ATOM 329 CB ALA A 46 11.271 5.790 -2.115 1.00 50.00 C ATOM 0 H ALA A 46 10.335 4.771 0.243 1.00 12.50 H new ATOM 0 HA ALA A 46 10.473 7.454 -1.038 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.101 6.251 -3.088 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.295 5.985 -1.795 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.113 4.714 -2.191 1.00 50.00 H new ATOM 335 N CYS A 47 8.630 5.019 -2.253 1.00 12.50 N ATOM 336 CA CYS A 47 7.276 4.655 -2.684 1.00 12.50 C ATOM 337 C CYS A 47 6.585 5.843 -3.388 1.00 12.50 C ATOM 338 O CYS A 47 6.163 6.793 -2.730 1.00 12.50 O ATOM 339 CB CYS A 47 6.450 4.257 -1.448 1.00 12.50 C ATOM 340 SG CYS A 47 6.081 2.448 -1.411 1.00 12.50 S ATOM 0 H CYS A 47 9.360 4.376 -2.559 1.00 12.50 H new ATOM 0 HA CYS A 47 7.343 3.824 -3.386 1.00 12.50 H new ATOM 0 HB2 CYS A 47 6.994 4.534 -0.545 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.515 4.817 -1.442 1.00 12.50 H new ATOM 345 N PRO A 48 6.460 5.806 -4.696 1.00 12.50 N ATOM 346 CA PRO A 48 5.802 6.899 -5.487 1.00 12.50 C ATOM 347 C PRO A 48 4.579 7.512 -4.787 1.00 12.50 C ATOM 348 O PRO A 48 4.298 8.700 -4.949 1.00 12.50 O ATOM 349 CB PRO A 48 5.398 6.183 -6.774 1.00 25.00 C ATOM 350 CG PRO A 48 6.439 5.128 -6.971 1.00 25.00 C ATOM 351 CD PRO A 48 6.934 4.723 -5.576 1.00 25.00 C ATOM 0 HA PRO A 48 6.466 7.751 -5.636 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.404 5.745 -6.687 1.00 25.00 H new ATOM 0 HB3 PRO A 48 5.370 6.873 -7.618 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.023 4.269 -7.497 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.262 5.506 -7.578 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.528 3.758 -5.274 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.020 4.634 -5.549 1.00 25.00 H new ATOM 359 N PHE A 49 3.862 6.698 -4.011 1.00 12.50 N ATOM 360 CA PHE A 49 2.679 7.173 -3.285 1.00 12.50 C ATOM 361 C PHE A 49 2.749 6.718 -1.824 1.00 12.50 C ATOM 362 O PHE A 49 3.690 6.030 -1.433 1.00 12.50 O ATOM 363 CB PHE A 49 1.405 6.625 -3.942 1.00 50.00 C ATOM 364 CG PHE A 49 0.778 7.673 -4.831 1.00 50.00 C ATOM 365 CD1 PHE A 49 1.307 7.920 -6.104 1.00 50.00 C ATOM 366 CD2 PHE A 49 -0.348 8.379 -4.392 1.00 50.00 C ATOM 367 CE1 PHE A 49 0.713 8.875 -6.936 1.00 50.00 C ATOM 368 CE2 PHE A 49 -0.946 9.330 -5.226 1.00 50.00 C ATOM 369 CZ PHE A 49 -0.415 9.579 -6.497 1.00 50.00 C ATOM 0 H PHE A 49 4.077 5.711 -3.868 1.00 12.50 H new ATOM 0 HA PHE A 49 2.655 8.262 -3.319 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.643 5.737 -4.528 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.695 6.319 -3.174 1.00 50.00 H new ATOM 0 HD1 PHE A 49 2.174 7.373 -6.444 1.00 50.00 H new ATOM 0 HD2 PHE A 49 -0.755 8.190 -3.410 1.00 50.00 H new ATOM 0 HE1 PHE A 49 1.124 9.069 -7.916 1.00 50.00 H new ATOM 0 HE2 PHE A 49 -1.817 9.872 -4.889 1.00 50.00 H new ATOM 0 HZ PHE A 49 -0.876 10.315 -7.140 1.00 50.00 H new ATOM 379 N GLU A 50 1.756 7.103 -1.019 1.00 12.50 N ATOM 380 CA GLU A 50 1.740 6.717 0.396 1.00 12.50 C ATOM 381 C GLU A 50 0.349 6.245 0.815 1.00 12.50 C ATOM 382 O GLU A 50 -0.051 6.388 1.970 1.00 12.50 O ATOM 383 CB GLU A 50 2.192 7.892 1.275 1.00 12.50 C ATOM 384 CG GLU A 50 3.689 7.750 1.578 1.00 12.50 C ATOM 385 CD GLU A 50 4.132 8.799 2.597 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.611 9.904 2.555 1.00 12.50 O ATOM 387 OE2 GLU A 50 4.992 8.485 3.405 1.00 12.50 O ATOM 0 H GLU A 50 0.964 7.673 -1.315 1.00 12.50 H new ATOM 0 HA GLU A 50 2.436 5.889 0.532 1.00 12.50 H new ATOM 0 HB2 GLU A 50 2.000 8.837 0.767 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.621 7.908 2.203 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.895 6.751 1.963 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.264 7.862 0.659 1.00 12.50 H new ATOM 394 N TRP A 51 -0.367 5.663 -0.140 1.00 12.50 N ATOM 395 CA TRP A 51 -1.711 5.140 0.100 1.00 12.50 C ATOM 396 C TRP A 51 -2.072 4.166 -1.019 1.00 12.50 C ATOM 397 O TRP A 51 -1.942 4.496 -2.197 1.00 12.50 O ATOM 398 CB TRP A 51 -2.736 6.281 0.138 1.00 12.50 C ATOM 399 CG TRP A 51 -2.764 6.920 1.494 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.366 8.186 1.751 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.214 6.368 2.773 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.536 8.447 3.098 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.054 7.360 3.769 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.738 5.119 3.164 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.398 7.124 5.102 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.085 4.880 4.505 1.00 12.50 C ATOM 407 CH2 TRP A 51 -3.918 5.881 5.470 1.00 12.50 C ATOM 0 H TRP A 51 -0.037 5.540 -1.097 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.727 4.629 1.062 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.486 7.027 -0.616 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.726 5.897 -0.109 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.978 8.882 1.022 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.306 9.336 3.542 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -3.874 4.340 2.428 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.263 7.898 5.843 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.483 3.918 4.793 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.191 5.692 6.498 1.00 12.50 H new ATOM 418 N PHE A 52 -2.487 2.955 -0.655 1.00 12.50 N ATOM 419 CA PHE A 52 -2.827 1.945 -1.658 1.00 12.50 C ATOM 420 C PHE A 52 -3.912 1.005 -1.136 1.00 12.50 C ATOM 421 O PHE A 52 -3.860 0.551 0.008 1.00 12.50 O ATOM 422 CB PHE A 52 -1.580 1.133 -2.039 1.00 12.50 C ATOM 423 CG PHE A 52 -0.458 2.070 -2.429 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.166 2.860 -1.455 1.00 12.50 C ATOM 425 CD2 PHE A 52 -0.047 2.156 -3.765 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.193 3.734 -1.816 1.00 12.50 C ATOM 427 CE2 PHE A 52 0.987 3.028 -4.122 1.00 12.50 C ATOM 428 CZ PHE A 52 1.605 3.818 -3.147 1.00 12.50 C ATOM 0 H PHE A 52 -2.595 2.650 0.312 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.205 2.460 -2.541 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.270 0.510 -1.200 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.810 0.462 -2.867 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.148 2.793 -0.424 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.528 1.550 -4.519 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.669 4.346 -1.064 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.308 3.091 -5.151 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.401 4.493 -3.424 1.00 12.50 H new ATOM 438 N HIS A 53 -4.892 0.721 -1.992 1.00 12.50 N ATOM 439 CA HIS A 53 -5.996 -0.164 -1.626 1.00 12.50 C ATOM 440 C HIS A 53 -5.578 -1.619 -1.813 1.00 12.50 C ATOM 441 O HIS A 53 -4.639 -1.912 -2.556 1.00 12.50 O ATOM 442 CB HIS A 53 -7.238 0.127 -2.482 1.00 12.50 C ATOM 443 CG HIS A 53 -7.039 1.375 -3.308 1.00 12.50 C ATOM 444 ND1 HIS A 53 -7.503 1.470 -4.607 1.00 12.50 N ATOM 445 CD2 HIS A 53 -6.430 2.579 -3.042 1.00 12.50 C ATOM 446 CE1 HIS A 53 -7.167 2.685 -5.070 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.515 3.403 -4.159 1.00 12.50 N ATOM 0 H HIS A 53 -4.944 1.090 -2.942 1.00 12.50 H new ATOM 0 HA HIS A 53 -6.244 0.015 -0.580 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.440 -0.720 -3.138 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -8.109 0.247 -1.838 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -8.009 0.748 -5.120 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.958 2.844 -2.108 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -7.399 3.038 -6.064 1.00 12.50 H new ATOM 456 N TYR A 54 -6.265 -2.530 -1.126 1.00 12.50 N ATOM 457 CA TYR A 54 -5.928 -3.950 -1.224 1.00 12.50 C ATOM 458 C TYR A 54 -6.455 -4.539 -2.526 1.00 12.50 C ATOM 459 O TYR A 54 -5.880 -5.486 -3.060 1.00 12.50 O ATOM 460 CB TYR A 54 -6.486 -4.725 -0.024 1.00 12.50 C ATOM 461 CG TYR A 54 -5.853 -4.224 1.260 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.885 -3.205 1.235 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.246 -4.776 2.482 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.325 -2.743 2.427 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.679 -4.310 3.673 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.722 -3.296 3.646 1.00 50.00 C ATOM 467 OH TYR A 54 -4.174 -2.836 4.822 1.00 50.00 O ATOM 0 H TYR A 54 -7.046 -2.316 -0.505 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.842 -4.041 -1.218 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.568 -4.606 0.024 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.288 -5.790 -0.145 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.574 -2.779 0.292 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -6.987 -5.562 2.507 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.584 -1.957 2.406 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -5.984 -4.737 4.617 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.291 -1.865 4.880 1.00 50.00 H new ATOM 477 N GLY A 55 -7.528 -3.954 -3.053 1.00 12.50 N ATOM 478 CA GLY A 55 -8.081 -4.419 -4.319 1.00 12.50 C ATOM 479 C GLY A 55 -7.105 -4.066 -5.435 1.00 12.50 C ATOM 480 O GLY A 55 -7.076 -4.702 -6.490 1.00 12.50 O ATOM 0 H GLY A 55 -8.024 -3.170 -2.630 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.246 -5.496 -4.287 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -9.050 -3.954 -4.502 1.00 12.50 H new ATOM 484 N CYS A 56 -6.300 -3.044 -5.160 1.00 12.50 N ATOM 485 CA CYS A 56 -5.286 -2.565 -6.089 1.00 12.50 C ATOM 486 C CYS A 56 -4.095 -3.512 -6.082 1.00 12.50 C ATOM 487 O CYS A 56 -3.589 -3.910 -7.132 1.00 12.50 O ATOM 488 CB CYS A 56 -4.812 -1.177 -5.638 1.00 12.50 C ATOM 489 SG CYS A 56 -4.783 -0.006 -7.042 1.00 12.50 S ATOM 0 H CYS A 56 -6.334 -2.524 -4.283 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.709 -2.515 -7.092 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.473 -0.799 -4.858 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.816 -1.253 -5.202 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.560 0.376 -7.263 1.00 12.50 H new ATOM 494 N VAL A 57 -3.644 -3.842 -4.877 1.00 12.50 N ATOM 495 CA VAL A 57 -2.491 -4.715 -4.699 1.00 12.50 C ATOM 496 C VAL A 57 -2.921 -6.131 -4.293 1.00 12.50 C ATOM 497 O VAL A 57 -3.904 -6.665 -4.821 1.00 12.50 O ATOM 498 CB VAL A 57 -1.585 -4.105 -3.627 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.136 -2.711 -4.064 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.363 -3.975 -2.321 1.00 12.50 C ATOM 0 H VAL A 57 -4.062 -3.516 -4.006 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.954 -4.799 -5.644 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.716 -4.748 -3.487 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.491 -2.280 -3.298 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.587 -2.783 -5.003 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.010 -2.074 -4.203 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.720 -3.541 -1.556 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.229 -3.331 -2.476 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.697 -4.961 -1.997 1.00 12.50 H new ATOM 510 N GLY A 58 -2.162 -6.743 -3.368 1.00 12.50 N ATOM 511 CA GLY A 58 -2.461 -8.101 -2.913 1.00 12.50 C ATOM 512 C GLY A 58 -2.153 -8.287 -1.426 1.00 12.50 C ATOM 513 O GLY A 58 -0.986 -8.365 -1.039 1.00 12.50 O ATOM 0 H GLY A 58 -1.345 -6.319 -2.927 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.513 -8.322 -3.096 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.879 -8.815 -3.496 1.00 12.50 H new ATOM 517 N LEU A 59 -3.208 -8.389 -0.601 1.00 12.50 N ATOM 518 CA LEU A 59 -3.041 -8.601 0.843 1.00 12.50 C ATOM 519 C LEU A 59 -4.368 -8.454 1.594 1.00 12.50 C ATOM 520 O LEU A 59 -5.423 -8.255 0.988 1.00 12.50 O ATOM 521 CB LEU A 59 -2.006 -7.641 1.465 1.00 12.50 C ATOM 522 CG LEU A 59 -1.968 -6.260 0.784 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.316 -5.870 0.177 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.619 -5.213 1.837 1.00 12.50 C ATOM 0 H LEU A 59 -4.179 -8.328 -0.908 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.675 -9.622 0.949 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.232 -7.510 2.523 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -1.017 -8.095 1.404 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.230 -6.309 -0.017 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.234 -4.889 -0.290 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.604 -6.606 -0.573 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.072 -5.837 0.961 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.587 -4.227 1.373 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.375 -5.221 2.622 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.645 -5.442 2.269 1.00 12.50 H new ATOM 536 N LYS A 60 -4.290 -8.550 2.928 1.00 12.50 N ATOM 537 CA LYS A 60 -5.469 -8.427 3.790 1.00 12.50 C ATOM 538 C LYS A 60 -5.077 -7.768 5.117 1.00 12.50 C ATOM 539 O LYS A 60 -4.139 -8.215 5.778 1.00 12.50 O ATOM 540 CB LYS A 60 -6.067 -9.813 4.065 1.00 50.00 C ATOM 541 CG LYS A 60 -4.976 -10.749 4.605 1.00 50.00 C ATOM 542 CD LYS A 60 -5.401 -12.206 4.398 1.00 50.00 C ATOM 543 CE LYS A 60 -4.505 -13.128 5.231 1.00 50.00 C ATOM 544 NZ LYS A 60 -5.089 -13.292 6.592 1.00 50.00 N ATOM 0 H LYS A 60 -3.419 -8.713 3.433 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.211 -7.810 3.284 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -6.880 -9.732 4.786 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -6.492 -10.224 3.150 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -4.033 -10.558 4.093 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -4.808 -10.555 5.664 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -6.443 -12.336 4.689 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -5.329 -12.469 3.343 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -4.412 -14.099 4.744 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -3.501 -12.710 5.302 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -4.481 -13.918 7.158 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -5.156 -12.363 7.055 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -6.038 -13.709 6.514 1.00 50.00 H new ATOM 558 N GLN A 61 -5.793 -6.703 5.494 1.00 12.50 N ATOM 559 CA GLN A 61 -5.506 -5.978 6.741 1.00 12.50 C ATOM 560 C GLN A 61 -3.998 -5.746 6.912 1.00 12.50 C ATOM 561 O GLN A 61 -3.506 -5.585 8.032 1.00 12.50 O ATOM 562 CB GLN A 61 -6.061 -6.747 7.947 1.00 25.00 C ATOM 563 CG GLN A 61 -6.479 -5.751 9.043 1.00 25.00 C ATOM 564 CD GLN A 61 -7.773 -5.031 8.654 1.00 50.00 C ATOM 565 OE1 GLN A 61 -8.576 -5.558 7.767 1.00 50.00 O flip ATOM 566 NE2 GLN A 61 -8.062 -3.953 9.177 1.00 50.00 N flip ATOM 0 H GLN A 61 -6.573 -6.324 4.957 1.00 12.50 H new ATOM 0 HA GLN A 61 -5.996 -5.006 6.684 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -6.916 -7.351 7.644 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.307 -7.433 8.333 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -6.620 -6.279 9.986 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -5.684 -5.022 9.201 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -7.438 -3.539 9.869 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -8.925 -3.475 8.917 1.00 50.00 H new ATOM 575 N ALA A 62 -3.281 -5.723 5.789 1.00 12.50 N ATOM 576 CA ALA A 62 -1.835 -5.501 5.795 1.00 12.50 C ATOM 577 C ALA A 62 -1.109 -6.569 6.619 1.00 12.50 C ATOM 578 O ALA A 62 -0.976 -6.443 7.837 1.00 12.50 O ATOM 579 CB ALA A 62 -1.518 -4.107 6.352 1.00 50.00 C ATOM 0 H ALA A 62 -3.680 -5.856 4.860 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.482 -5.569 4.766 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.439 -3.952 6.352 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -1.993 -3.349 5.729 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -1.896 -4.028 7.371 1.00 50.00 H new ATOM 585 N PRO A 63 -0.633 -7.611 5.975 1.00 16.66 N ATOM 586 CA PRO A 63 0.108 -8.715 6.651 1.00 16.66 C ATOM 587 C PRO A 63 1.124 -8.189 7.669 1.00 16.66 C ATOM 588 O PRO A 63 1.915 -7.297 7.360 1.00 16.66 O ATOM 589 CB PRO A 63 0.815 -9.426 5.496 1.00 16.66 C ATOM 590 CG PRO A 63 -0.043 -9.187 4.299 1.00 16.66 C ATOM 591 CD PRO A 63 -0.763 -7.855 4.527 1.00 16.66 C ATOM 0 HA PRO A 63 -0.553 -9.366 7.223 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.819 -9.029 5.346 1.00 16.66 H new ATOM 0 HB3 PRO A 63 0.921 -10.492 5.697 1.00 16.66 H new ATOM 0 HG2 PRO A 63 0.561 -9.149 3.392 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -0.761 -9.997 4.170 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.308 -7.053 3.946 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -1.809 -7.912 4.226 1.00 16.66 H new ATOM 599 N LYS A 64 1.086 -8.752 8.879 1.00 25.00 N ATOM 600 CA LYS A 64 1.999 -8.353 9.957 1.00 25.00 C ATOM 601 C LYS A 64 1.668 -6.952 10.473 1.00 25.00 C ATOM 602 O LYS A 64 2.038 -6.592 11.591 1.00 25.00 O ATOM 603 CB LYS A 64 3.459 -8.386 9.479 1.00 25.00 C ATOM 604 CG LYS A 64 3.803 -9.776 8.928 1.00 25.00 C ATOM 605 CD LYS A 64 4.858 -9.643 7.825 1.00 25.00 C ATOM 606 CE LYS A 64 6.123 -8.986 8.393 1.00 25.00 C ATOM 607 NZ LYS A 64 6.270 -7.616 7.823 1.00 25.00 N ATOM 0 H LYS A 64 0.430 -9.489 9.139 1.00 25.00 H new ATOM 0 HA LYS A 64 1.871 -9.068 10.770 1.00 25.00 H new ATOM 0 HB2 LYS A 64 3.614 -7.632 8.707 1.00 25.00 H new ATOM 0 HB3 LYS A 64 4.126 -8.139 10.305 1.00 25.00 H new ATOM 0 HG2 LYS A 64 4.177 -10.414 9.729 1.00 25.00 H new ATOM 0 HG3 LYS A 64 2.907 -10.254 8.533 1.00 25.00 H new ATOM 0 HD2 LYS A 64 5.098 -10.625 7.419 1.00 25.00 H new ATOM 0 HD3 LYS A 64 4.465 -9.045 7.003 1.00 25.00 H new ATOM 0 HE2 LYS A 64 6.062 -8.935 9.480 1.00 25.00 H new ATOM 0 HE3 LYS A 64 6.999 -9.588 8.151 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 7.244 -7.283 7.967 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 6.059 -7.639 6.805 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 5.609 -6.969 8.299 1.00 25.00 H new ATOM 621 N GLY A 65 0.972 -6.167 9.652 1.00 25.00 N ATOM 622 CA GLY A 65 0.598 -4.807 10.029 1.00 25.00 C ATOM 623 C GLY A 65 1.260 -3.788 9.106 1.00 25.00 C ATOM 624 O GLY A 65 0.719 -2.708 8.872 1.00 25.00 O ATOM 0 H GLY A 65 0.657 -6.449 8.724 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -0.485 -4.697 9.982 1.00 25.00 H new ATOM 0 HA3 GLY A 65 0.894 -4.616 11.061 1.00 25.00 H new ATOM 628 N LYS A 66 2.434 -4.140 8.587 1.00 12.50 N ATOM 629 CA LYS A 66 3.166 -3.249 7.691 1.00 12.50 C ATOM 630 C LYS A 66 3.256 -3.851 6.290 1.00 12.50 C ATOM 631 O LYS A 66 3.893 -4.886 6.092 1.00 12.50 O ATOM 632 CB LYS A 66 4.580 -3.013 8.237 1.00 12.50 C ATOM 633 CG LYS A 66 4.504 -2.282 9.588 1.00 12.50 C ATOM 634 CD LYS A 66 4.590 -3.298 10.737 1.00 12.50 C ATOM 635 CE LYS A 66 5.167 -2.625 11.987 1.00 12.50 C ATOM 636 NZ LYS A 66 6.617 -2.364 11.777 1.00 12.50 N ATOM 0 H LYS A 66 2.896 -5.031 8.770 1.00 12.50 H new ATOM 0 HA LYS A 66 2.631 -2.301 7.633 1.00 12.50 H new ATOM 0 HB2 LYS A 66 5.096 -3.965 8.357 1.00 12.50 H new ATOM 0 HB3 LYS A 66 5.160 -2.424 7.527 1.00 12.50 H new ATOM 0 HG2 LYS A 66 5.317 -1.560 9.667 1.00 12.50 H new ATOM 0 HG3 LYS A 66 3.572 -1.721 9.656 1.00 12.50 H new ATOM 0 HD2 LYS A 66 3.600 -3.699 10.954 1.00 12.50 H new ATOM 0 HD3 LYS A 66 5.218 -4.139 10.444 1.00 12.50 H new ATOM 0 HE2 LYS A 66 4.642 -1.691 12.187 1.00 12.50 H new ATOM 0 HE3 LYS A 66 5.023 -3.264 12.858 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 7.104 -2.350 12.696 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 7.022 -3.115 11.182 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 6.740 -1.445 11.306 1.00 12.50 H new ATOM 650 N TRP A 67 2.622 -3.193 5.320 1.00 99.99 N ATOM 651 CA TRP A 67 2.649 -3.666 3.938 1.00 99.99 C ATOM 652 C TRP A 67 3.292 -2.612 3.046 1.00 99.99 C ATOM 653 O TRP A 67 3.296 -1.425 3.374 1.00 99.99 O ATOM 654 CB TRP A 67 1.226 -3.979 3.460 1.00 99.99 C ATOM 655 CG TRP A 67 1.163 -4.006 1.961 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.941 -2.926 1.176 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.317 -5.140 1.055 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.931 -3.327 -0.145 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.164 -4.679 -0.273 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.566 -6.512 1.252 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.259 -5.539 -1.366 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.663 -7.382 0.153 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.506 -6.896 -1.153 1.00 99.99 C ATOM 0 H TRP A 67 2.087 -2.337 5.465 1.00 99.99 H new ATOM 0 HA TRP A 67 3.240 -4.580 3.883 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.906 -4.941 3.860 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.535 -3.229 3.844 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.795 -1.915 1.526 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.770 -2.698 -0.932 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.683 -6.898 2.254 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.142 -5.158 -2.370 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.860 -8.432 0.315 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.576 -7.571 -1.993 1.00 99.99 H new ATOM 674 N TYR A 68 3.850 -3.054 1.924 1.00 99.99 N ATOM 675 CA TYR A 68 4.507 -2.139 1.003 1.00 99.99 C ATOM 676 C TYR A 68 3.629 -1.853 -0.209 1.00 99.99 C ATOM 677 O TYR A 68 3.178 -2.766 -0.896 1.00 99.99 O ATOM 678 CB TYR A 68 5.849 -2.723 0.582 1.00 99.99 C ATOM 679 CG TYR A 68 6.799 -2.581 1.744 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.416 -1.351 1.996 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.044 -3.674 2.586 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.282 -1.214 3.085 1.00 99.99 C ATOM 683 CE2 TYR A 68 7.907 -3.536 3.676 1.00 99.99 C ATOM 684 CZ TYR A 68 8.527 -2.307 3.924 1.00 99.99 C ATOM 685 OH TYR A 68 9.375 -2.174 5.004 1.00 99.99 O ATOM 0 H TYR A 68 3.860 -4.032 1.634 1.00 99.99 H new ATOM 0 HA TYR A 68 4.676 -1.188 1.509 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.739 -3.771 0.305 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.235 -2.200 -0.293 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.223 -0.508 1.350 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.566 -4.623 2.392 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.761 -0.266 3.279 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.095 -4.377 4.326 1.00 99.99 H new ATOM 0 HH TYR A 68 9.433 -3.028 5.482 1.00 99.99 H new ATOM 695 N CYS A 69 3.391 -0.564 -0.431 1.00 99.99 N ATOM 696 CA CYS A 69 2.552 -0.070 -1.527 1.00 99.99 C ATOM 697 C CYS A 69 2.353 -1.077 -2.667 1.00 99.99 C ATOM 698 O CYS A 69 1.235 -1.270 -3.139 1.00 99.99 O ATOM 699 CB CYS A 69 3.148 1.219 -2.097 1.00 99.99 C ATOM 700 SG CYS A 69 4.813 1.577 -1.393 1.00 99.99 S ATOM 0 H CYS A 69 3.778 0.179 0.150 1.00 99.99 H new ATOM 0 HA CYS A 69 1.569 0.109 -1.092 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.223 1.136 -3.181 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.478 2.053 -1.887 1.00 99.99 H new ATOM 705 N SER A 70 3.431 -1.697 -3.114 1.00 99.99 N ATOM 706 CA SER A 70 3.359 -2.658 -4.202 1.00 99.99 C ATOM 707 C SER A 70 4.501 -3.652 -4.075 1.00 99.99 C ATOM 708 O SER A 70 5.419 -3.449 -3.278 1.00 99.99 O ATOM 709 CB SER A 70 3.461 -1.925 -5.543 1.00 99.99 C ATOM 710 OG SER A 70 3.330 -2.858 -6.610 1.00 99.99 O ATOM 0 H SER A 70 4.369 -1.552 -2.740 1.00 99.99 H new ATOM 0 HA SER A 70 2.409 -3.190 -4.155 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.682 -1.165 -5.613 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.418 -1.408 -5.614 1.00 99.99 H new ATOM 0 HG SER A 70 3.394 -2.386 -7.467 1.00 99.99 H new ATOM 716 N LYS A 71 4.452 -4.721 -4.865 1.00 99.99 N ATOM 717 CA LYS A 71 5.509 -5.727 -4.827 1.00 99.99 C ATOM 718 C LYS A 71 6.870 -5.059 -5.031 1.00 99.99 C ATOM 719 O LYS A 71 7.916 -5.658 -4.769 1.00 99.99 O ATOM 720 CB LYS A 71 5.265 -6.783 -5.908 1.00 99.99 C ATOM 721 CG LYS A 71 3.993 -7.573 -5.570 1.00 99.99 C ATOM 722 CD LYS A 71 3.933 -8.849 -6.415 1.00 99.99 C ATOM 723 CE LYS A 71 2.612 -9.581 -6.154 1.00 99.99 C ATOM 724 NZ LYS A 71 2.761 -11.017 -6.520 1.00 99.99 N ATOM 0 H LYS A 71 3.703 -4.912 -5.530 1.00 99.99 H new ATOM 0 HA LYS A 71 5.502 -6.217 -3.854 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.162 -6.305 -6.882 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.119 -7.457 -5.973 1.00 99.99 H new ATOM 0 HG2 LYS A 71 3.983 -7.827 -4.510 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.112 -6.959 -5.759 1.00 99.99 H new ATOM 0 HD2 LYS A 71 4.019 -8.600 -7.473 1.00 99.99 H new ATOM 0 HD3 LYS A 71 4.774 -9.498 -6.171 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.334 -9.489 -5.104 1.00 99.99 H new ATOM 0 HE3 LYS A 71 1.811 -9.127 -6.737 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 1.865 -11.515 -6.343 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 3.008 -11.095 -7.527 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 3.514 -11.445 -5.945 1.00 99.99 H new ATOM 738 N ASP A 72 6.838 -3.802 -5.483 1.00 99.99 N ATOM 739 CA ASP A 72 8.057 -3.029 -5.706 1.00 99.99 C ATOM 740 C ASP A 72 8.255 -2.021 -4.574 1.00 99.99 C ATOM 741 O ASP A 72 9.370 -1.835 -4.094 1.00 99.99 O ATOM 742 CB ASP A 72 7.977 -2.296 -7.047 1.00 99.99 C ATOM 743 CG ASP A 72 7.820 -3.298 -8.190 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.404 -4.367 -8.101 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.121 -2.982 -9.138 1.00 99.99 O ATOM 0 H ASP A 72 5.978 -3.300 -5.701 1.00 99.99 H new ATOM 0 HA ASP A 72 8.906 -3.712 -5.725 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.134 -1.605 -7.042 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.877 -1.700 -7.198 1.00 99.99 H new ATOM 750 N CYS A 73 7.157 -1.397 -4.136 1.00 12.50 N ATOM 751 CA CYS A 73 7.206 -0.429 -3.032 1.00 12.50 C ATOM 752 C CYS A 73 7.875 -1.070 -1.814 1.00 12.50 C ATOM 753 O CYS A 73 8.090 -0.417 -0.796 1.00 12.50 O ATOM 754 CB CYS A 73 5.774 -0.015 -2.675 1.00 12.50 C ATOM 755 SG CYS A 73 5.681 1.651 -1.839 1.00 12.50 S ATOM 0 H CYS A 73 6.226 -1.543 -4.526 1.00 12.50 H new ATOM 0 HA CYS A 73 7.781 0.447 -3.333 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.171 0.007 -3.583 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.337 -0.769 -2.020 1.00 12.50 H new ATOM 0 HG CYS A 73 4.664 1.674 -1.029 1.00 12.50 H new ATOM 760 N LYS A 74 8.204 -2.362 -1.936 1.00 12.50 N ATOM 761 CA LYS A 74 8.854 -3.092 -0.855 1.00 12.50 C ATOM 762 C LYS A 74 10.309 -3.368 -1.223 1.00 12.50 C ATOM 763 O LYS A 74 11.207 -3.229 -0.389 1.00 12.50 O ATOM 764 CB LYS A 74 8.087 -4.398 -0.571 1.00 16.66 C ATOM 765 CG LYS A 74 8.759 -5.603 -1.233 1.00 16.66 C ATOM 766 CD LYS A 74 7.996 -6.871 -0.837 1.00 50.00 C ATOM 767 CE LYS A 74 8.611 -8.089 -1.528 1.00 50.00 C ATOM 768 NZ LYS A 74 8.534 -9.264 -0.616 1.00 50.00 N ATOM 0 H LYS A 74 8.029 -2.917 -2.773 1.00 12.50 H new ATOM 0 HA LYS A 74 8.843 -2.491 0.054 1.00 12.50 H new ATOM 0 HB2 LYS A 74 8.029 -4.559 0.505 1.00 16.66 H new ATOM 0 HB3 LYS A 74 7.064 -4.306 -0.935 1.00 16.66 H new ATOM 0 HG2 LYS A 74 8.761 -5.486 -2.317 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.800 -5.675 -0.918 1.00 16.66 H new ATOM 0 HD2 LYS A 74 8.028 -7.002 0.245 1.00 50.00 H new ATOM 0 HD3 LYS A 74 6.947 -6.776 -1.116 1.00 50.00 H new ATOM 0 HE2 LYS A 74 8.082 -8.300 -2.457 1.00 50.00 H new ATOM 0 HE3 LYS A 74 9.649 -7.886 -1.792 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 8.952 -10.094 -1.083 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 9.058 -9.059 0.259 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 7.539 -9.460 -0.386 1.00 50.00 H new ATOM 782 N GLU A 75 10.541 -3.730 -2.485 1.00 12.50 N ATOM 783 CA GLU A 75 11.897 -3.985 -2.957 1.00 12.50 C ATOM 784 C GLU A 75 12.601 -2.654 -3.195 1.00 12.50 C ATOM 785 O GLU A 75 13.820 -2.598 -3.367 1.00 12.50 O ATOM 786 CB GLU A 75 11.870 -4.806 -4.251 1.00 50.00 C ATOM 787 CG GLU A 75 11.128 -6.124 -4.003 1.00 50.00 C ATOM 788 CD GLU A 75 10.886 -6.862 -5.321 1.00 50.00 C ATOM 789 OE1 GLU A 75 10.632 -6.202 -6.316 1.00 50.00 O ATOM 790 OE2 GLU A 75 10.951 -8.081 -5.312 1.00 50.00 O ATOM 0 H GLU A 75 9.814 -3.852 -3.190 1.00 12.50 H new ATOM 0 HA GLU A 75 12.438 -4.556 -2.203 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.377 -4.242 -5.042 1.00 50.00 H new ATOM 0 HB3 GLU A 75 12.887 -5.006 -4.589 1.00 50.00 H new ATOM 0 HG2 GLU A 75 11.709 -6.753 -3.329 1.00 50.00 H new ATOM 0 HG3 GLU A 75 10.176 -5.925 -3.511 1.00 50.00 H new ATOM 797 N ILE A 76 11.811 -1.578 -3.180 1.00 16.66 N ATOM 798 CA ILE A 76 12.341 -0.234 -3.368 1.00 16.66 C ATOM 799 C ILE A 76 13.022 0.222 -2.080 1.00 16.66 C ATOM 800 O ILE A 76 14.017 0.947 -2.115 1.00 16.66 O ATOM 801 CB ILE A 76 11.204 0.731 -3.747 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.757 0.450 -5.190 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.689 2.182 -3.647 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.369 1.052 -5.431 1.00 50.00 C ATOM 0 H ILE A 76 10.801 -1.616 -3.039 1.00 16.66 H new ATOM 0 HA ILE A 76 13.072 -0.238 -4.177 1.00 16.66 H new ATOM 0 HB ILE A 76 10.369 0.582 -3.062 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.474 0.875 -5.892 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.733 -0.625 -5.370 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.877 2.857 -3.917 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.008 2.389 -2.626 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.527 2.333 -4.327 1.00 50.00 H new ATOM 0 HD11 ILE A 76 9.058 0.850 -6.456 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.654 0.606 -4.740 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.407 2.129 -5.269 1.00 50.00 H new ATOM 816 N ALA A 77 12.487 -0.233 -0.946 1.00 50.00 N ATOM 817 CA ALA A 77 13.060 0.104 0.354 1.00 50.00 C ATOM 818 C ALA A 77 14.340 -0.694 0.553 1.00 50.00 C ATOM 819 O ALA A 77 15.323 -0.192 1.098 1.00 50.00 O ATOM 820 CB ALA A 77 12.072 -0.224 1.478 1.00 50.00 C ATOM 0 H ALA A 77 11.663 -0.832 -0.903 1.00 50.00 H new ATOM 0 HA ALA A 77 13.276 1.172 0.383 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.516 0.034 2.439 1.00 50.00 H new ATOM 0 HB2 ALA A 77 11.156 0.349 1.336 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.840 -1.289 1.459 1.00 50.00 H new ATOM 826 N ASN A 78 14.318 -1.944 0.088 1.00 50.00 N ATOM 827 CA ASN A 78 15.480 -2.816 0.197 1.00 50.00 C ATOM 828 C ASN A 78 16.617 -2.276 -0.663 1.00 50.00 C ATOM 829 O ASN A 78 17.786 -2.590 -0.433 1.00 50.00 O ATOM 830 CB ASN A 78 15.117 -4.234 -0.253 1.00 50.00 C ATOM 831 CG ASN A 78 16.164 -5.228 0.244 1.00 50.00 C ATOM 832 OD1 ASN A 78 16.651 -5.109 1.369 1.00 50.00 O ATOM 833 ND2 ASN A 78 16.544 -6.206 -0.532 1.00 50.00 N ATOM 0 H ASN A 78 13.510 -2.371 -0.365 1.00 50.00 H new ATOM 0 HA ASN A 78 15.802 -2.846 1.238 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.135 -4.506 0.133 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.054 -4.274 -1.340 1.00 50.00 H new ATOM 0 HD21 ASN A 78 17.245 -6.872 -0.207 1.00 50.00 H new ATOM 0 HD22 ASN A 78 16.140 -6.304 -1.464 1.00 50.00 H new