USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 444 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 71 LYS NZ :NH3+ 162:sc= -0.31 (180deg=-0.92) USER MOD Set 1.2: A 74 LYS NZ :NH3+ -168:sc= -0.496 (180deg=-1.07) USER MOD Set 2.1: A 42 CYS SG : rot -100:sc= -61.4! USER MOD Set 2.2: A 73 CYS SG : rot -150:sc= -49.3! USER MOD Set 3.1: A 33 ASN : amide:sc= -5.82! C(o=-29!,f=-27!) USER MOD Set 3.2: A 36 TYR OH : rot 180:sc= 0.00809 USER MOD Set 3.3: A 39 MET CE :methyl -137:sc= -10.4! (180deg=-13.5!) USER MOD Set 3.4: A 53 HIS : no HE2:sc= -12.6! C(o=-29!,f=-27!) USER MOD Set 4.1: A 29 CYS SG : rot 141:sc= -39.4! USER MOD Set 4.2: A 31 CYS SG : rot 143:sc= -36.9! USER MOD Set 4.3: A 56 CYS SG : rot -106:sc= -41.6! USER MOD Single : A 24 GLN : amide:sc= -0.967! K(o=-0.97!,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -170:sc= -1.16 USER MOD Single : A 44 ASN : amide:sc= -20.9! C(o=-21!,f=-20!) USER MOD Single : A 54 TYR OH : rot 48:sc= 0.697 USER MOD Single : A 60 LYS NZ :NH3+ 138:sc= -0.191 (180deg=-0.873) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 64 LYS NZ :NH3+ -129:sc= -0.064 (180deg=-0.726) 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 180:sc= -0.067 USER MOD Single : A 78 ASN : amide:sc= -0.0365 K(o=-0.037,f=-2!) USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 SER OG : rot -150:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 154:sc= -0.0431 (180deg=-0.303) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -15.879 10.157 1.335 1.00 25.00 N ATOM 2 CA GLN A 24 -15.072 10.858 0.344 1.00 25.00 C ATOM 3 C GLN A 24 -14.414 9.858 -0.598 1.00 25.00 C ATOM 4 O GLN A 24 -14.071 8.746 -0.193 1.00 25.00 O ATOM 5 CB GLN A 24 -14.007 11.704 1.042 1.00 50.00 C ATOM 6 CG GLN A 24 -14.701 12.766 1.902 1.00 50.00 C ATOM 7 CD GLN A 24 -13.680 13.729 2.506 1.00 50.00 C ATOM 8 OE1 GLN A 24 -14.060 14.697 3.164 1.00 50.00 O ATOM 9 NE2 GLN A 24 -12.403 13.525 2.323 1.00 50.00 N ATOM 0 HA GLN A 24 -15.718 11.515 -0.238 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -13.371 11.073 1.663 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -13.361 12.180 0.305 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -15.416 13.321 1.295 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -15.267 12.282 2.698 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -12.088 12.723 1.778 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -11.721 14.168 2.725 1.00 50.00 H new ATOM 18 N GLU A 25 -14.257 10.253 -1.859 1.00 50.00 N ATOM 19 CA GLU A 25 -13.656 9.372 -2.855 1.00 50.00 C ATOM 20 C GLU A 25 -12.399 9.999 -3.454 1.00 50.00 C ATOM 21 O GLU A 25 -12.464 11.035 -4.118 1.00 50.00 O ATOM 22 CB GLU A 25 -14.677 9.078 -3.959 1.00 50.00 C ATOM 23 CG GLU A 25 -15.855 8.294 -3.368 1.00 50.00 C ATOM 24 CD GLU A 25 -16.728 7.712 -4.482 1.00 50.00 C ATOM 25 OE1 GLU A 25 -16.632 8.186 -5.604 1.00 50.00 O ATOM 26 OE2 GLU A 25 -17.488 6.801 -4.194 1.00 50.00 O ATOM 0 H GLU A 25 -14.535 11.169 -2.212 1.00 50.00 H new ATOM 0 HA GLU A 25 -13.367 8.441 -2.368 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -15.031 10.010 -4.400 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -14.209 8.504 -4.759 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -15.482 7.490 -2.733 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -16.453 8.949 -2.734 1.00 50.00 H new ATOM 33 N GLU A 26 -11.257 9.354 -3.215 1.00 12.50 N ATOM 34 CA GLU A 26 -9.977 9.837 -3.730 1.00 12.50 C ATOM 35 C GLU A 26 -9.191 8.683 -4.354 1.00 12.50 C ATOM 36 O GLU A 26 -9.146 7.585 -3.800 1.00 12.50 O ATOM 37 CB GLU A 26 -9.156 10.465 -2.596 1.00 12.50 C ATOM 38 CG GLU A 26 -9.899 11.677 -2.027 1.00 12.50 C ATOM 39 CD GLU A 26 -8.983 12.458 -1.089 1.00 50.00 C ATOM 40 OE1 GLU A 26 -8.798 12.015 0.033 1.00 50.00 O ATOM 41 OE2 GLU A 26 -8.478 13.488 -1.507 1.00 50.00 O ATOM 0 H GLU A 26 -11.193 8.496 -2.668 1.00 12.50 H new ATOM 0 HA GLU A 26 -10.171 10.591 -4.493 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -8.984 9.730 -1.809 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -8.178 10.769 -2.968 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -10.236 12.321 -2.839 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -10.789 11.349 -1.490 1.00 12.50 H new ATOM 48 N VAL A 27 -8.574 8.942 -5.509 1.00 12.50 N ATOM 49 CA VAL A 27 -7.789 7.919 -6.203 1.00 12.50 C ATOM 50 C VAL A 27 -6.439 7.734 -5.518 1.00 12.50 C ATOM 51 O VAL A 27 -5.914 8.670 -4.913 1.00 12.50 O ATOM 52 CB VAL A 27 -7.587 8.328 -7.668 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.588 7.388 -8.355 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.932 8.259 -8.393 1.00 16.66 C ATOM 0 H VAL A 27 -8.602 9.846 -5.981 1.00 12.50 H new ATOM 0 HA VAL A 27 -8.328 6.972 -6.167 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.192 9.343 -7.704 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.457 7.693 -9.393 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.629 7.436 -7.839 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.967 6.367 -8.322 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.799 8.548 -9.435 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.319 7.241 -8.345 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.638 8.938 -7.916 1.00 16.66 H new ATOM 64 N TYR A 28 -5.887 6.521 -5.605 1.00 12.50 N ATOM 65 CA TYR A 28 -4.602 6.237 -4.973 1.00 12.50 C ATOM 66 C TYR A 28 -3.734 5.318 -5.843 1.00 12.50 C ATOM 67 O TYR A 28 -2.949 5.794 -6.663 1.00 12.50 O ATOM 68 CB TYR A 28 -4.828 5.588 -3.606 1.00 12.50 C ATOM 69 CG TYR A 28 -5.387 6.598 -2.629 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.553 7.579 -2.081 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.737 6.540 -2.254 1.00 12.50 C ATOM 72 CE1 TYR A 28 -5.066 8.502 -1.161 1.00 12.50 C ATOM 73 CE2 TYR A 28 -7.248 7.460 -1.330 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.414 8.440 -0.785 1.00 12.50 C ATOM 75 OH TYR A 28 -6.919 9.342 0.129 1.00 12.50 O ATOM 0 H TYR A 28 -6.304 5.733 -6.100 1.00 12.50 H new ATOM 0 HA TYR A 28 -4.074 7.183 -4.852 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.516 4.748 -3.704 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.888 5.187 -3.227 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.513 7.624 -2.368 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -7.383 5.785 -2.678 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.423 9.261 -0.742 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -8.287 7.412 -1.039 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.870 9.160 0.277 1.00 12.50 H new ATOM 85 N CYS A 29 -3.864 4.002 -5.637 1.00 12.50 N ATOM 86 CA CYS A 29 -3.070 3.021 -6.388 1.00 12.50 C ATOM 87 C CYS A 29 -3.226 3.202 -7.899 1.00 12.50 C ATOM 88 O CYS A 29 -4.209 3.777 -8.367 1.00 12.50 O ATOM 89 CB CYS A 29 -3.465 1.593 -5.958 1.00 12.50 C ATOM 90 SG CYS A 29 -4.538 0.779 -7.203 1.00 12.50 S ATOM 0 H CYS A 29 -4.508 3.593 -4.960 1.00 12.50 H new ATOM 0 HA CYS A 29 -2.017 3.184 -6.157 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.565 0.997 -5.808 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.984 1.632 -5.001 1.00 12.50 H new ATOM 0 HG CYS A 29 -4.206 -0.474 -7.309 1.00 12.50 H new ATOM 95 N PHE A 30 -2.233 2.705 -8.653 1.00 12.50 N ATOM 96 CA PHE A 30 -2.244 2.806 -10.119 1.00 12.50 C ATOM 97 C PHE A 30 -3.602 2.400 -10.668 1.00 12.50 C ATOM 98 O PHE A 30 -3.954 2.729 -11.800 1.00 12.50 O ATOM 99 CB PHE A 30 -1.175 1.888 -10.717 1.00 16.66 C ATOM 100 CG PHE A 30 -1.295 1.884 -12.228 1.00 16.66 C ATOM 101 CD1 PHE A 30 -1.012 3.046 -12.960 1.00 16.66 C ATOM 102 CD2 PHE A 30 -1.687 0.716 -12.896 1.00 16.66 C ATOM 103 CE1 PHE A 30 -1.121 3.039 -14.356 1.00 50.00 C ATOM 104 CE2 PHE A 30 -1.797 0.710 -14.292 1.00 50.00 C ATOM 105 CZ PHE A 30 -1.513 1.871 -15.022 1.00 50.00 C ATOM 0 H PHE A 30 -1.415 2.230 -8.272 1.00 12.50 H new ATOM 0 HA PHE A 30 -2.037 3.841 -10.391 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.182 2.229 -10.422 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -1.293 0.876 -10.330 1.00 16.66 H new ATOM 0 HD1 PHE A 30 -0.710 3.947 -12.447 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -1.904 -0.180 -12.334 1.00 16.66 H new ATOM 0 HE1 PHE A 30 -0.903 3.934 -14.919 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -2.101 -0.190 -14.806 1.00 50.00 H new ATOM 0 HZ PHE A 30 -1.596 1.866 -16.099 1.00 50.00 H new ATOM 115 N CYS A 31 -4.355 1.689 -9.843 1.00 12.50 N ATOM 116 CA CYS A 31 -5.683 1.231 -10.217 1.00 12.50 C ATOM 117 C CYS A 31 -6.538 2.402 -10.711 1.00 12.50 C ATOM 118 O CYS A 31 -7.660 2.203 -11.171 1.00 12.50 O ATOM 119 CB CYS A 31 -6.359 0.575 -9.010 1.00 12.50 C ATOM 120 SG CYS A 31 -5.147 0.377 -7.650 1.00 12.50 S ATOM 0 H CYS A 31 -4.066 1.415 -8.904 1.00 12.50 H new ATOM 0 HA CYS A 31 -5.587 0.505 -11.024 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -7.198 1.185 -8.676 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -6.764 -0.397 -9.292 1.00 12.50 H new ATOM 0 HG CYS A 31 -5.735 0.590 -6.510 1.00 12.50 H new ATOM 125 N ARG A 32 -5.987 3.616 -10.607 1.00 12.50 N ATOM 126 CA ARG A 32 -6.672 4.839 -11.040 1.00 12.50 C ATOM 127 C ARG A 32 -8.110 4.898 -10.536 1.00 12.50 C ATOM 128 O ARG A 32 -8.965 5.549 -11.139 1.00 12.50 O ATOM 129 CB ARG A 32 -6.647 4.977 -12.570 1.00 12.50 C ATOM 130 CG ARG A 32 -7.411 3.815 -13.222 1.00 12.50 C ATOM 131 CD ARG A 32 -7.582 4.065 -14.721 1.00 50.00 C ATOM 132 NE ARG A 32 -8.315 5.307 -14.939 1.00 50.00 N ATOM 133 CZ ARG A 32 -9.268 5.409 -15.864 1.00 50.00 C ATOM 134 NH1 ARG A 32 -9.600 4.380 -16.602 1.00 50.00 N ATOM 135 NH2 ARG A 32 -9.882 6.548 -16.024 1.00 50.00 N ATOM 0 H ARG A 32 -5.057 3.779 -10.222 1.00 12.50 H new ATOM 0 HA ARG A 32 -6.127 5.675 -10.601 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -7.095 5.926 -12.864 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -5.616 4.988 -12.924 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -6.872 2.881 -13.062 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -8.388 3.704 -12.751 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -6.606 4.120 -15.203 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -8.117 3.232 -15.178 1.00 50.00 H new ATOM 0 HE ARG A 32 -8.091 6.121 -14.367 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -9.127 3.486 -16.472 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -10.332 4.473 -17.307 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -9.631 7.349 -15.444 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -10.613 6.638 -16.729 1.00 50.00 H new ATOM 149 N ASN A 33 -8.365 4.249 -9.407 1.00 12.50 N ATOM 150 CA ASN A 33 -9.697 4.279 -8.817 1.00 12.50 C ATOM 151 C ASN A 33 -9.605 4.708 -7.359 1.00 12.50 C ATOM 152 O ASN A 33 -8.512 4.895 -6.826 1.00 12.50 O ATOM 153 CB ASN A 33 -10.419 2.929 -8.937 1.00 12.50 C ATOM 154 CG ASN A 33 -9.502 1.757 -8.595 1.00 12.50 C ATOM 155 OD1 ASN A 33 -9.159 0.972 -9.477 1.00 50.00 O ATOM 156 ND2 ASN A 33 -9.103 1.569 -7.365 1.00 50.00 N ATOM 0 H ASN A 33 -7.678 3.703 -8.888 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.289 5.005 -9.374 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -11.283 2.920 -8.272 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.797 2.809 -9.952 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -8.508 0.772 -7.138 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -9.386 2.219 -6.632 1.00 50.00 H new ATOM 163 N VAL A 34 -10.757 4.887 -6.735 1.00 12.50 N ATOM 164 CA VAL A 34 -10.817 5.325 -5.347 1.00 12.50 C ATOM 165 C VAL A 34 -10.578 4.164 -4.389 1.00 12.50 C ATOM 166 O VAL A 34 -10.789 3.000 -4.736 1.00 12.50 O ATOM 167 CB VAL A 34 -12.186 5.958 -5.095 1.00 12.50 C ATOM 168 CG1 VAL A 34 -12.409 6.187 -3.598 1.00 12.50 C ATOM 169 CG2 VAL A 34 -12.256 7.295 -5.840 1.00 12.50 C ATOM 0 H VAL A 34 -11.668 4.736 -7.168 1.00 12.50 H new ATOM 0 HA VAL A 34 -10.030 6.057 -5.167 1.00 12.50 H new ATOM 0 HB VAL A 34 -12.964 5.286 -5.456 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -13.389 6.638 -3.441 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -12.360 5.233 -3.073 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -11.637 6.853 -3.213 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -13.228 7.757 -5.668 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -11.470 7.957 -5.475 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -12.119 7.124 -6.908 1.00 12.50 H new ATOM 179 N SER A 35 -10.134 4.501 -3.180 1.00 12.50 N ATOM 180 CA SER A 35 -9.870 3.498 -2.162 1.00 12.50 C ATOM 181 C SER A 35 -11.177 2.858 -1.709 1.00 12.50 C ATOM 182 O SER A 35 -11.957 3.479 -0.988 1.00 12.50 O ATOM 183 CB SER A 35 -9.164 4.149 -0.967 1.00 12.50 C ATOM 184 OG SER A 35 -9.528 3.473 0.231 1.00 12.50 O ATOM 0 H SER A 35 -9.951 5.460 -2.886 1.00 12.50 H new ATOM 0 HA SER A 35 -9.226 2.725 -2.581 1.00 12.50 H new ATOM 0 HB2 SER A 35 -8.083 4.109 -1.105 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.438 5.202 -0.900 1.00 12.50 H new ATOM 0 HG SER A 35 -9.206 3.982 1.004 1.00 12.50 H new ATOM 190 N TYR A 36 -11.405 1.611 -2.124 1.00 12.50 N ATOM 191 CA TYR A 36 -12.623 0.905 -1.736 1.00 12.50 C ATOM 192 C TYR A 36 -12.782 0.950 -0.214 1.00 12.50 C ATOM 193 O TYR A 36 -13.685 1.606 0.311 1.00 12.50 O ATOM 194 CB TYR A 36 -12.583 -0.560 -2.210 1.00 12.50 C ATOM 195 CG TYR A 36 -11.716 -0.703 -3.446 1.00 12.50 C ATOM 196 CD1 TYR A 36 -12.113 -0.126 -4.659 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.517 -1.421 -3.373 1.00 12.50 C ATOM 198 CE1 TYR A 36 -11.309 -0.272 -5.798 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.714 -1.566 -4.509 1.00 12.50 C ATOM 200 CZ TYR A 36 -10.107 -0.990 -5.723 1.00 12.50 C ATOM 201 OH TYR A 36 -9.317 -1.139 -6.847 1.00 12.50 O ATOM 0 H TYR A 36 -10.772 1.077 -2.720 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.473 1.397 -2.209 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -12.195 -1.194 -1.413 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.594 -0.904 -2.428 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -13.037 0.430 -4.717 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.211 -1.864 -2.437 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -11.616 0.169 -6.735 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -8.790 -2.123 -4.450 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.520 -1.662 -6.620 1.00 12.50 H new ATOM 211 N GLY A 37 -11.887 0.262 0.484 1.00 16.66 N ATOM 212 CA GLY A 37 -11.909 0.234 1.944 1.00 16.66 C ATOM 213 C GLY A 37 -10.526 -0.126 2.465 1.00 16.66 C ATOM 214 O GLY A 37 -9.711 0.753 2.747 1.00 16.66 O ATOM 0 H GLY A 37 -11.136 -0.285 0.064 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.214 1.206 2.332 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.642 -0.493 2.293 1.00 16.66 H new ATOM 218 N PRO A 38 -10.246 -1.402 2.565 1.00 12.50 N ATOM 219 CA PRO A 38 -8.928 -1.916 3.027 1.00 12.50 C ATOM 220 C PRO A 38 -7.771 -1.153 2.381 1.00 12.50 C ATOM 221 O PRO A 38 -7.513 -1.297 1.185 1.00 12.50 O ATOM 222 CB PRO A 38 -8.924 -3.387 2.581 1.00 50.00 C ATOM 223 CG PRO A 38 -10.253 -3.672 1.953 1.00 50.00 C ATOM 224 CD PRO A 38 -11.170 -2.494 2.254 1.00 50.00 C ATOM 0 HA PRO A 38 -8.795 -1.798 4.102 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.118 -3.570 1.871 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.754 -4.045 3.433 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.146 -3.808 0.877 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.674 -4.595 2.351 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.803 -2.251 1.400 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.833 -2.708 3.092 1.00 50.00 H new ATOM 232 N MET A 39 -7.091 -0.322 3.172 1.00 12.50 N ATOM 233 CA MET A 39 -5.984 0.474 2.648 1.00 12.50 C ATOM 234 C MET A 39 -4.726 0.339 3.501 1.00 12.50 C ATOM 235 O MET A 39 -4.737 -0.277 4.567 1.00 12.50 O ATOM 236 CB MET A 39 -6.390 1.949 2.589 1.00 12.50 C ATOM 237 CG MET A 39 -6.816 2.310 1.167 1.00 12.50 C ATOM 238 SD MET A 39 -6.261 3.988 0.785 1.00 12.50 S ATOM 239 CE MET A 39 -5.707 3.654 -0.901 1.00 12.50 C ATOM 0 H MET A 39 -7.284 -0.184 4.164 1.00 12.50 H new ATOM 0 HA MET A 39 -5.758 0.099 1.650 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.209 2.139 3.283 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.556 2.578 2.900 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.389 1.603 0.456 1.00 12.50 H new ATOM 0 HG3 MET A 39 -7.900 2.242 1.071 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.752 4.149 -1.075 1.00 12.50 H new ATOM 0 HE2 MET A 39 -5.589 2.579 -1.039 1.00 12.50 H new ATOM 0 HE3 MET A 39 -6.446 4.032 -1.608 1.00 12.50 H new ATOM 249 N VAL A 40 -3.646 0.938 3.007 1.00 12.50 N ATOM 250 CA VAL A 40 -2.360 0.915 3.692 1.00 12.50 C ATOM 251 C VAL A 40 -1.417 1.929 3.045 1.00 12.50 C ATOM 252 O VAL A 40 -1.543 2.227 1.858 1.00 12.50 O ATOM 253 CB VAL A 40 -1.737 -0.483 3.606 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.490 -0.840 2.134 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.406 -0.501 4.374 1.00 12.50 C ATOM 0 H VAL A 40 -3.639 1.450 2.125 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.515 1.172 4.740 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.416 -1.213 4.047 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.047 -1.834 2.070 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.436 -0.829 1.593 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.811 -0.111 1.692 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.036 -1.495 4.312 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.277 0.227 3.936 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.585 -0.248 5.419 1.00 12.50 H new ATOM 265 N ALA A 41 -0.477 2.455 3.825 1.00 12.50 N ATOM 266 CA ALA A 41 0.477 3.435 3.302 1.00 12.50 C ATOM 267 C ALA A 41 1.817 2.775 2.970 1.00 12.50 C ATOM 268 O ALA A 41 2.253 1.858 3.666 1.00 12.50 O ATOM 269 CB ALA A 41 0.699 4.543 4.334 1.00 50.00 C ATOM 0 H ALA A 41 -0.354 2.224 4.811 1.00 12.50 H new ATOM 0 HA ALA A 41 0.062 3.858 2.387 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.410 5.270 3.940 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.248 5.039 4.545 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.094 4.110 5.253 1.00 50.00 H new ATOM 275 N CYS A 42 2.468 3.254 1.904 1.00 12.50 N ATOM 276 CA CYS A 42 3.763 2.709 1.493 1.00 12.50 C ATOM 277 C CYS A 42 4.793 2.875 2.609 1.00 12.50 C ATOM 278 O CYS A 42 5.378 3.948 2.773 1.00 12.50 O ATOM 279 CB CYS A 42 4.270 3.420 0.223 1.00 12.50 C ATOM 280 SG CYS A 42 5.230 2.208 -0.834 1.00 12.50 S ATOM 0 H CYS A 42 2.121 4.012 1.316 1.00 12.50 H new ATOM 0 HA CYS A 42 3.630 1.648 1.282 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.429 3.823 -0.341 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.905 4.263 0.495 1.00 12.50 H new ATOM 0 HG CYS A 42 6.504 2.382 -0.645 1.00 12.50 H new ATOM 285 N ASP A 43 5.018 1.805 3.371 1.00 12.50 N ATOM 286 CA ASP A 43 5.990 1.846 4.461 1.00 12.50 C ATOM 287 C ASP A 43 7.401 1.746 3.887 1.00 12.50 C ATOM 288 O ASP A 43 8.239 0.989 4.381 1.00 12.50 O ATOM 289 CB ASP A 43 5.741 0.693 5.444 1.00 12.50 C ATOM 290 CG ASP A 43 4.313 0.751 5.983 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.904 1.815 6.420 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.651 -0.273 5.958 1.00 12.50 O ATOM 0 H ASP A 43 4.546 0.908 3.255 1.00 12.50 H new ATOM 0 HA ASP A 43 5.882 2.788 4.999 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.910 -0.261 4.945 1.00 12.50 H new ATOM 0 HB3 ASP A 43 6.451 0.751 6.269 1.00 12.50 H new ATOM 297 N ASN A 44 7.639 2.513 2.827 1.00 12.50 N ATOM 298 CA ASN A 44 8.930 2.519 2.150 1.00 12.50 C ATOM 299 C ASN A 44 9.574 3.902 2.228 1.00 12.50 C ATOM 300 O ASN A 44 8.891 4.917 2.096 1.00 12.50 O ATOM 301 CB ASN A 44 8.717 2.132 0.684 1.00 12.50 C ATOM 302 CG ASN A 44 10.047 2.011 -0.045 1.00 12.50 C ATOM 303 OD1 ASN A 44 10.714 0.990 0.050 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.467 3.003 -0.773 1.00 12.50 N ATOM 0 H ASN A 44 6.949 3.142 2.417 1.00 12.50 H new ATOM 0 HA ASN A 44 9.594 1.805 2.637 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.180 1.185 0.628 1.00 12.50 H new ATOM 0 HB3 ASN A 44 8.095 2.881 0.193 1.00 12.50 H new ATOM 0 HD21 ASN A 44 11.356 2.932 -1.268 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.907 3.852 -0.849 1.00 12.50 H new ATOM 311 N PRO A 45 10.872 3.958 2.423 1.00 12.50 N ATOM 312 CA PRO A 45 11.623 5.248 2.503 1.00 12.50 C ATOM 313 C PRO A 45 11.403 6.106 1.254 1.00 12.50 C ATOM 314 O PRO A 45 11.735 7.291 1.234 1.00 12.50 O ATOM 315 CB PRO A 45 13.095 4.823 2.627 1.00 25.00 C ATOM 316 CG PRO A 45 13.137 3.377 2.255 1.00 25.00 C ATOM 317 CD PRO A 45 11.765 2.805 2.591 1.00 25.00 C ATOM 0 HA PRO A 45 11.292 5.863 3.340 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.729 5.415 1.967 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.461 4.976 3.642 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.359 3.255 1.195 1.00 25.00 H new ATOM 0 HG3 PRO A 45 13.920 2.857 2.807 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.496 1.986 1.924 1.00 25.00 H new ATOM 0 HD3 PRO A 45 11.730 2.413 3.607 1.00 25.00 H new ATOM 325 N ALA A 46 10.824 5.489 0.224 1.00 12.50 N ATOM 326 CA ALA A 46 10.531 6.176 -1.030 1.00 12.50 C ATOM 327 C ALA A 46 9.052 5.994 -1.373 1.00 12.50 C ATOM 328 O ALA A 46 8.228 6.839 -1.025 1.00 12.50 O ATOM 329 CB ALA A 46 11.416 5.628 -2.161 1.00 50.00 C ATOM 0 H ALA A 46 10.548 4.507 0.236 1.00 12.50 H new ATOM 0 HA ALA A 46 10.745 7.239 -0.917 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.185 6.151 -3.089 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.465 5.782 -1.909 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.226 4.562 -2.288 1.00 50.00 H new ATOM 335 N CYS A 47 8.722 4.875 -2.033 1.00 12.50 N ATOM 336 CA CYS A 47 7.332 4.579 -2.397 1.00 12.50 C ATOM 337 C CYS A 47 6.680 5.797 -3.080 1.00 12.50 C ATOM 338 O CYS A 47 6.239 6.729 -2.406 1.00 12.50 O ATOM 339 CB CYS A 47 6.535 4.223 -1.131 1.00 12.50 C ATOM 340 SG CYS A 47 6.108 2.424 -1.066 1.00 12.50 S ATOM 0 H CYS A 47 9.394 4.165 -2.323 1.00 12.50 H new ATOM 0 HA CYS A 47 7.325 3.739 -3.091 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.117 4.490 -0.249 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.620 4.814 -1.100 1.00 12.50 H new ATOM 345 N PRO A 48 6.616 5.810 -4.392 1.00 12.50 N ATOM 346 CA PRO A 48 6.010 6.937 -5.175 1.00 12.50 C ATOM 347 C PRO A 48 4.776 7.555 -4.504 1.00 12.50 C ATOM 348 O PRO A 48 4.540 8.759 -4.618 1.00 12.50 O ATOM 349 CB PRO A 48 5.646 6.266 -6.496 1.00 25.00 C ATOM 350 CG PRO A 48 6.685 5.208 -6.688 1.00 25.00 C ATOM 351 CD PRO A 48 7.115 4.750 -5.288 1.00 25.00 C ATOM 0 HA PRO A 48 6.693 7.780 -5.275 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.645 5.835 -6.458 1.00 25.00 H new ATOM 0 HB3 PRO A 48 5.654 6.982 -7.318 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.284 4.372 -7.262 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.536 5.599 -7.245 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.685 3.781 -5.036 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.198 4.646 -5.218 1.00 25.00 H new ATOM 359 N PHE A 49 4.000 6.730 -3.800 1.00 12.50 N ATOM 360 CA PHE A 49 2.804 7.213 -3.106 1.00 12.50 C ATOM 361 C PHE A 49 2.807 6.722 -1.658 1.00 12.50 C ATOM 362 O PHE A 49 3.726 6.018 -1.245 1.00 12.50 O ATOM 363 CB PHE A 49 1.542 6.735 -3.834 1.00 50.00 C ATOM 364 CG PHE A 49 1.268 7.637 -5.014 1.00 50.00 C ATOM 365 CD1 PHE A 49 1.819 7.337 -6.265 1.00 50.00 C ATOM 366 CD2 PHE A 49 0.460 8.771 -4.858 1.00 50.00 C ATOM 367 CE1 PHE A 49 1.561 8.167 -7.361 1.00 50.00 C ATOM 368 CE2 PHE A 49 0.203 9.602 -5.955 1.00 50.00 C ATOM 369 CZ PHE A 49 0.753 9.300 -7.207 1.00 50.00 C ATOM 0 H PHE A 49 4.176 5.731 -3.695 1.00 12.50 H new ATOM 0 HA PHE A 49 2.809 8.303 -3.104 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.672 5.707 -4.171 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.692 6.742 -3.152 1.00 50.00 H new ATOM 0 HD1 PHE A 49 2.444 6.464 -6.384 1.00 50.00 H new ATOM 0 HD2 PHE A 49 0.036 9.004 -3.892 1.00 50.00 H new ATOM 0 HE1 PHE A 49 1.985 7.934 -8.326 1.00 50.00 H new ATOM 0 HE2 PHE A 49 -0.420 10.476 -5.836 1.00 50.00 H new ATOM 0 HZ PHE A 49 0.554 9.941 -8.053 1.00 50.00 H new ATOM 379 N GLU A 50 1.791 7.106 -0.884 1.00 12.50 N ATOM 380 CA GLU A 50 1.722 6.695 0.522 1.00 12.50 C ATOM 381 C GLU A 50 0.319 6.219 0.894 1.00 12.50 C ATOM 382 O GLU A 50 -0.094 6.323 2.049 1.00 12.50 O ATOM 383 CB GLU A 50 2.135 7.862 1.427 1.00 12.50 C ATOM 384 CG GLU A 50 3.657 8.034 1.377 1.00 12.50 C ATOM 385 CD GLU A 50 4.141 8.779 2.619 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.984 9.988 2.660 1.00 12.50 O ATOM 387 OE2 GLU A 50 4.659 8.128 3.513 1.00 12.50 O ATOM 0 H GLU A 50 1.016 7.691 -1.198 1.00 12.50 H new ATOM 0 HA GLU A 50 2.410 5.862 0.665 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.644 8.779 1.102 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.813 7.673 2.451 1.00 12.50 H new ATOM 0 HG2 GLU A 50 4.139 7.058 1.317 1.00 12.50 H new ATOM 0 HG3 GLU A 50 3.939 8.585 0.480 1.00 12.50 H new ATOM 394 N TRP A 51 -0.397 5.682 -0.089 1.00 12.50 N ATOM 395 CA TRP A 51 -1.752 5.170 0.132 1.00 12.50 C ATOM 396 C TRP A 51 -2.131 4.223 -1.005 1.00 12.50 C ATOM 397 O TRP A 51 -2.122 4.616 -2.173 1.00 12.50 O ATOM 398 CB TRP A 51 -2.760 6.321 0.193 1.00 12.50 C ATOM 399 CG TRP A 51 -2.802 6.908 1.572 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.357 8.143 1.900 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.317 6.320 2.805 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.561 8.350 3.253 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.149 7.256 3.854 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.906 5.078 3.115 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.550 6.973 5.160 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.311 4.790 4.430 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.134 5.736 5.450 1.00 12.50 C ATOM 0 H TRP A 51 -0.064 5.588 -1.049 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.772 4.636 1.082 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.486 7.091 -0.528 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.750 5.961 -0.086 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.914 8.852 1.217 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.308 9.206 3.746 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.047 4.342 2.337 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.410 7.705 5.942 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.761 3.835 4.656 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.448 5.509 6.458 1.00 12.50 H new ATOM 418 N PHE A 52 -2.443 2.973 -0.666 1.00 12.50 N ATOM 419 CA PHE A 52 -2.805 1.977 -1.677 1.00 12.50 C ATOM 420 C PHE A 52 -3.933 1.084 -1.166 1.00 12.50 C ATOM 421 O PHE A 52 -4.073 0.883 0.043 1.00 12.50 O ATOM 422 CB PHE A 52 -1.581 1.122 -2.035 1.00 12.50 C ATOM 423 CG PHE A 52 -0.414 2.029 -2.359 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.161 2.808 -1.350 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.079 2.106 -3.668 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.223 3.663 -1.645 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.150 2.961 -3.962 1.00 12.50 C ATOM 428 CZ PHE A 52 1.720 3.739 -2.949 1.00 12.50 C ATOM 0 H PHE A 52 -2.453 2.626 0.293 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.150 2.498 -2.570 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.326 0.465 -1.203 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.807 0.482 -2.888 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.218 2.748 -0.340 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.365 1.507 -4.449 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.662 4.267 -0.865 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.535 3.019 -4.970 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.545 4.399 -3.175 1.00 12.50 H new ATOM 438 N HIS A 53 -4.736 0.552 -2.091 1.00 12.50 N ATOM 439 CA HIS A 53 -5.848 -0.312 -1.713 1.00 12.50 C ATOM 440 C HIS A 53 -5.430 -1.771 -1.785 1.00 12.50 C ATOM 441 O HIS A 53 -4.470 -2.121 -2.473 1.00 12.50 O ATOM 442 CB HIS A 53 -7.084 -0.135 -2.619 1.00 12.50 C ATOM 443 CG HIS A 53 -7.063 1.138 -3.438 1.00 12.50 C ATOM 444 ND1 HIS A 53 -8.124 1.455 -4.269 1.00 12.50 N ATOM 445 CD2 HIS A 53 -6.154 2.164 -3.600 1.00 12.50 C ATOM 446 CE1 HIS A 53 -7.835 2.611 -4.885 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.648 3.083 -4.519 1.00 12.50 N ATOM 0 H HIS A 53 -4.636 0.704 -3.095 1.00 12.50 H new ATOM 0 HA HIS A 53 -6.117 -0.024 -0.697 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.154 -0.989 -3.293 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.981 -0.143 -2.000 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -8.975 0.906 -4.391 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.205 2.241 -3.091 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -8.488 3.099 -5.593 1.00 12.50 H new ATOM 456 N TYR A 54 -6.171 -2.627 -1.085 1.00 12.50 N ATOM 457 CA TYR A 54 -5.875 -4.053 -1.089 1.00 12.50 C ATOM 458 C TYR A 54 -6.344 -4.668 -2.403 1.00 12.50 C ATOM 459 O TYR A 54 -5.727 -5.601 -2.917 1.00 12.50 O ATOM 460 CB TYR A 54 -6.549 -4.747 0.102 1.00 12.50 C ATOM 461 CG TYR A 54 -5.960 -4.242 1.411 1.00 12.50 C ATOM 462 CD1 TYR A 54 -5.017 -3.201 1.422 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.370 -4.815 2.623 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.494 -2.740 2.634 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.847 -4.349 3.833 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.908 -3.314 3.839 1.00 50.00 C ATOM 467 OH TYR A 54 -4.390 -2.856 5.033 1.00 50.00 O ATOM 0 H TYR A 54 -6.973 -2.359 -0.514 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.798 -4.193 -0.995 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.622 -4.558 0.082 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.414 -5.826 0.027 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.695 -2.756 0.492 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.092 -5.618 2.622 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.769 -1.939 2.639 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.169 -4.790 4.765 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.431 -1.877 5.053 1.00 50.00 H new ATOM 477 N GLY A 55 -7.421 -4.112 -2.960 1.00 12.50 N ATOM 478 CA GLY A 55 -7.938 -4.590 -4.236 1.00 12.50 C ATOM 479 C GLY A 55 -6.975 -4.184 -5.348 1.00 12.50 C ATOM 480 O GLY A 55 -6.879 -4.845 -6.382 1.00 12.50 O ATOM 0 H GLY A 55 -7.945 -3.339 -2.550 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.051 -5.674 -4.214 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.926 -4.170 -4.422 1.00 12.50 H new ATOM 484 N CYS A 56 -6.244 -3.097 -5.095 1.00 12.50 N ATOM 485 CA CYS A 56 -5.252 -2.593 -6.037 1.00 12.50 C ATOM 486 C CYS A 56 -4.025 -3.500 -5.999 1.00 12.50 C ATOM 487 O CYS A 56 -3.537 -3.955 -7.036 1.00 12.50 O ATOM 488 CB CYS A 56 -4.840 -1.168 -5.635 1.00 12.50 C ATOM 489 SG CYS A 56 -5.031 -0.009 -7.038 1.00 12.50 S ATOM 0 H CYS A 56 -6.324 -2.548 -4.239 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.674 -2.579 -7.042 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.450 -0.832 -4.796 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.804 -1.167 -5.297 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.859 0.295 -7.512 1.00 12.50 H new ATOM 494 N VAL A 57 -3.533 -3.751 -4.786 1.00 12.50 N ATOM 495 CA VAL A 57 -2.358 -4.597 -4.598 1.00 12.50 C ATOM 496 C VAL A 57 -2.767 -6.027 -4.226 1.00 12.50 C ATOM 497 O VAL A 57 -3.750 -6.555 -4.758 1.00 12.50 O ATOM 498 CB VAL A 57 -1.468 -3.993 -3.502 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.060 -2.572 -3.902 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.234 -3.948 -2.173 1.00 12.50 C ATOM 0 H VAL A 57 -3.929 -3.381 -3.922 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.801 -4.642 -5.534 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.578 -4.611 -3.383 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.428 -2.142 -3.125 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.509 -2.603 -4.842 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.952 -1.958 -4.025 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.597 -3.518 -1.400 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.128 -3.335 -2.289 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.523 -4.959 -1.885 1.00 12.50 H new ATOM 510 N GLY A 58 -2.006 -6.654 -3.321 1.00 12.50 N ATOM 511 CA GLY A 58 -2.302 -8.024 -2.896 1.00 12.50 C ATOM 512 C GLY A 58 -1.976 -8.242 -1.416 1.00 12.50 C ATOM 513 O GLY A 58 -0.811 -8.360 -1.042 1.00 12.50 O ATOM 0 H GLY A 58 -1.189 -6.238 -2.874 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.356 -8.240 -3.072 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.728 -8.725 -3.502 1.00 12.50 H new ATOM 517 N LEU A 59 -3.019 -8.320 -0.581 1.00 12.50 N ATOM 518 CA LEU A 59 -2.853 -8.554 0.860 1.00 12.50 C ATOM 519 C LEU A 59 -4.197 -8.494 1.585 1.00 12.50 C ATOM 520 O LEU A 59 -5.245 -8.309 0.962 1.00 12.50 O ATOM 521 CB LEU A 59 -1.877 -7.554 1.514 1.00 12.50 C ATOM 522 CG LEU A 59 -1.947 -6.140 0.901 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.319 -5.840 0.292 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.679 -5.108 1.998 1.00 12.50 C ATOM 0 H LEU A 59 -3.990 -8.224 -0.879 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.428 -9.553 0.957 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.094 -7.491 2.580 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.860 -7.934 1.417 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.200 -6.089 0.109 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.319 -4.834 -0.127 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.532 -6.561 -0.497 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.084 -5.911 1.065 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.726 -4.105 1.574 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.430 -5.206 2.782 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.689 -5.276 2.422 1.00 12.50 H new ATOM 536 N LYS A 60 -4.152 -8.659 2.910 1.00 12.50 N ATOM 537 CA LYS A 60 -5.359 -8.627 3.731 1.00 12.50 C ATOM 538 C LYS A 60 -5.049 -8.044 5.107 1.00 12.50 C ATOM 539 O LYS A 60 -4.238 -8.593 5.855 1.00 12.50 O ATOM 540 CB LYS A 60 -5.916 -10.048 3.896 1.00 50.00 C ATOM 541 CG LYS A 60 -6.304 -10.609 2.524 1.00 50.00 C ATOM 542 CD LYS A 60 -6.819 -12.045 2.676 1.00 50.00 C ATOM 543 CE LYS A 60 -7.053 -12.662 1.293 1.00 50.00 C ATOM 544 NZ LYS A 60 -5.775 -12.676 0.524 1.00 50.00 N ATOM 0 H LYS A 60 -3.291 -8.816 3.434 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.099 -7.999 3.235 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -5.170 -10.690 4.365 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -6.785 -10.035 4.554 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -7.072 -9.984 2.069 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -5.442 -10.591 1.857 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -6.098 -12.643 3.234 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.747 -12.050 3.248 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -7.436 -13.677 1.397 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -7.807 -12.090 0.752 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -5.681 -13.582 0.023 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -5.776 -11.898 -0.166 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -4.975 -12.558 1.178 1.00 50.00 H new ATOM 558 N GLN A 61 -5.699 -6.927 5.432 1.00 12.50 N ATOM 559 CA GLN A 61 -5.494 -6.258 6.719 1.00 12.50 C ATOM 560 C GLN A 61 -4.025 -5.876 6.915 1.00 12.50 C ATOM 561 O GLN A 61 -3.563 -5.710 8.046 1.00 12.50 O ATOM 562 CB GLN A 61 -5.951 -7.165 7.869 1.00 25.00 C ATOM 563 CG GLN A 61 -6.422 -6.303 9.044 1.00 25.00 C ATOM 564 CD GLN A 61 -6.517 -7.154 10.304 1.00 50.00 C ATOM 565 OE1 GLN A 61 -5.504 -7.649 10.797 1.00 50.00 O ATOM 566 NE2 GLN A 61 -7.681 -7.360 10.855 1.00 50.00 N ATOM 0 H GLN A 61 -6.373 -6.465 4.822 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.091 -5.346 6.720 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -6.759 -7.815 7.534 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.132 -7.811 8.184 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -5.727 -5.478 9.203 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.393 -5.863 8.818 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -8.519 -6.949 10.445 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -7.753 -7.932 11.696 1.00 50.00 H new ATOM 575 N ALA A 62 -3.298 -5.735 5.808 1.00 12.50 N ATOM 576 CA ALA A 62 -1.883 -5.372 5.864 1.00 12.50 C ATOM 577 C ALA A 62 -1.106 -6.386 6.710 1.00 12.50 C ATOM 578 O ALA A 62 -0.743 -6.111 7.855 1.00 12.50 O ATOM 579 CB ALA A 62 -1.716 -3.958 6.442 1.00 50.00 C ATOM 0 H ALA A 62 -3.664 -5.866 4.865 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.482 -5.383 4.851 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.657 -3.702 6.477 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.241 -3.242 5.810 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.131 -3.925 7.449 1.00 50.00 H new ATOM 585 N PRO A 63 -0.851 -7.551 6.162 1.00 16.66 N ATOM 586 CA PRO A 63 -0.103 -8.633 6.869 1.00 16.66 C ATOM 587 C PRO A 63 1.214 -8.136 7.466 1.00 16.66 C ATOM 588 O PRO A 63 1.774 -7.138 7.009 1.00 16.66 O ATOM 589 CB PRO A 63 0.152 -9.676 5.775 1.00 16.66 C ATOM 590 CG PRO A 63 -0.923 -9.457 4.765 1.00 16.66 C ATOM 591 CD PRO A 63 -1.255 -7.966 4.807 1.00 16.66 C ATOM 0 HA PRO A 63 -0.664 -9.026 7.717 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.140 -9.548 5.332 1.00 16.66 H new ATOM 0 HB3 PRO A 63 0.112 -10.688 6.179 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -0.588 -9.753 3.771 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -1.802 -10.058 4.997 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.711 -7.414 4.041 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -2.316 -7.788 4.634 1.00 16.66 H new ATOM 599 N LYS A 64 1.695 -8.842 8.490 1.00 25.00 N ATOM 600 CA LYS A 64 2.948 -8.477 9.156 1.00 25.00 C ATOM 601 C LYS A 64 2.870 -7.059 9.715 1.00 25.00 C ATOM 602 O LYS A 64 3.892 -6.396 9.894 1.00 25.00 O ATOM 603 CB LYS A 64 4.122 -8.576 8.174 1.00 25.00 C ATOM 604 CG LYS A 64 4.160 -9.974 7.548 1.00 25.00 C ATOM 605 CD LYS A 64 5.513 -10.193 6.862 1.00 25.00 C ATOM 606 CE LYS A 64 5.615 -9.297 5.622 1.00 25.00 C ATOM 607 NZ LYS A 64 6.340 -8.040 5.967 1.00 25.00 N ATOM 0 H LYS A 64 1.238 -9.668 8.876 1.00 25.00 H new ATOM 0 HA LYS A 64 3.107 -9.173 9.980 1.00 25.00 H new ATOM 0 HB2 LYS A 64 4.020 -7.821 7.394 1.00 25.00 H new ATOM 0 HB3 LYS A 64 5.059 -8.374 8.692 1.00 25.00 H new ATOM 0 HG2 LYS A 64 4.003 -10.732 8.316 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.352 -10.082 6.824 1.00 25.00 H new ATOM 0 HD2 LYS A 64 6.324 -9.966 7.554 1.00 25.00 H new ATOM 0 HD3 LYS A 64 5.622 -11.239 6.576 1.00 25.00 H new ATOM 0 HE2 LYS A 64 6.139 -9.823 4.824 1.00 25.00 H new ATOM 0 HE3 LYS A 64 4.618 -9.062 5.248 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 5.784 -7.220 5.651 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 6.476 -7.989 6.997 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 7.266 -8.033 5.494 1.00 25.00 H new ATOM 621 N GLY A 65 1.650 -6.601 9.983 1.00 25.00 N ATOM 622 CA GLY A 65 1.445 -5.259 10.514 1.00 25.00 C ATOM 623 C GLY A 65 1.699 -4.215 9.434 1.00 25.00 C ATOM 624 O GLY A 65 0.781 -3.521 9.000 1.00 25.00 O ATOM 0 H GLY A 65 0.794 -7.137 9.842 1.00 25.00 H new ATOM 0 HA2 GLY A 65 0.427 -5.162 10.890 1.00 25.00 H new ATOM 0 HA3 GLY A 65 2.114 -5.089 11.358 1.00 25.00 H new ATOM 628 N LYS A 66 2.953 -4.120 8.999 1.00 12.50 N ATOM 629 CA LYS A 66 3.327 -3.166 7.963 1.00 12.50 C ATOM 630 C LYS A 66 3.324 -3.834 6.593 1.00 12.50 C ATOM 631 O LYS A 66 3.852 -4.936 6.427 1.00 12.50 O ATOM 632 CB LYS A 66 4.727 -2.608 8.236 1.00 12.50 C ATOM 633 CG LYS A 66 4.696 -1.673 9.449 1.00 12.50 C ATOM 634 CD LYS A 66 6.071 -1.010 9.611 1.00 12.50 C ATOM 635 CE LYS A 66 6.140 -0.261 10.945 1.00 12.50 C ATOM 636 NZ LYS A 66 5.804 1.173 10.723 1.00 12.50 N ATOM 0 H LYS A 66 3.723 -4.690 9.347 1.00 12.50 H new ATOM 0 HA LYS A 66 2.598 -2.356 7.974 1.00 12.50 H new ATOM 0 HB2 LYS A 66 5.424 -3.426 8.416 1.00 12.50 H new ATOM 0 HB3 LYS A 66 5.089 -2.068 7.361 1.00 12.50 H new ATOM 0 HG2 LYS A 66 3.926 -0.913 9.318 1.00 12.50 H new ATOM 0 HG3 LYS A 66 4.441 -2.233 10.349 1.00 12.50 H new ATOM 0 HD2 LYS A 66 6.855 -1.766 9.568 1.00 12.50 H new ATOM 0 HD3 LYS A 66 6.249 -0.319 8.787 1.00 12.50 H new ATOM 0 HE2 LYS A 66 5.445 -0.703 11.659 1.00 12.50 H new ATOM 0 HE3 LYS A 66 7.138 -0.350 11.374 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 5.850 1.684 11.627 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 6.484 1.589 10.055 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 4.843 1.248 10.331 1.00 12.50 H new ATOM 650 N TRP A 67 2.748 -3.149 5.612 1.00 99.99 N ATOM 651 CA TRP A 67 2.702 -3.663 4.249 1.00 99.99 C ATOM 652 C TRP A 67 3.426 -2.692 3.323 1.00 99.99 C ATOM 653 O TRP A 67 3.585 -1.516 3.650 1.00 99.99 O ATOM 654 CB TRP A 67 1.245 -3.836 3.799 1.00 99.99 C ATOM 655 CG TRP A 67 1.156 -3.857 2.302 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.934 -2.774 1.523 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.286 -4.990 1.394 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.901 -3.172 0.200 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.120 -4.527 0.069 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.522 -6.363 1.591 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.191 -5.390 -1.025 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.595 -7.235 0.493 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.428 -6.749 -0.812 1.00 99.99 C ATOM 0 H TRP A 67 2.307 -2.238 5.735 1.00 99.99 H new ATOM 0 HA TRP A 67 3.193 -4.635 4.211 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.840 -4.762 4.206 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.637 -3.022 4.194 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.804 -1.762 1.877 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.735 -2.541 -0.584 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.648 -6.748 2.592 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.064 -5.010 -2.028 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.781 -8.287 0.654 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.483 -7.426 -1.652 1.00 99.99 H new ATOM 674 N TYR A 68 3.861 -3.184 2.171 1.00 99.99 N ATOM 675 CA TYR A 68 4.558 -2.332 1.223 1.00 99.99 C ATOM 676 C TYR A 68 3.630 -1.925 0.092 1.00 99.99 C ATOM 677 O TYR A 68 3.133 -2.764 -0.655 1.00 99.99 O ATOM 678 CB TYR A 68 5.789 -3.044 0.686 1.00 99.99 C ATOM 679 CG TYR A 68 6.914 -2.819 1.663 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.540 -1.566 1.727 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.325 -3.851 2.513 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.579 -1.349 2.640 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.363 -3.633 3.427 1.00 99.99 C ATOM 684 CZ TYR A 68 8.992 -2.382 3.488 1.00 99.99 C ATOM 685 OH TYR A 68 10.018 -2.170 4.388 1.00 99.99 O ATOM 0 H TYR A 68 3.745 -4.153 1.875 1.00 99.99 H new ATOM 0 HA TYR A 68 4.882 -1.426 1.736 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.593 -4.110 0.568 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.055 -2.658 -0.298 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.221 -0.769 1.072 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.842 -4.816 2.464 1.00 99.99 H new ATOM 0 HE1 TYR A 68 9.062 -0.384 2.690 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.679 -4.429 4.085 1.00 99.99 H new ATOM 0 HH TYR A 68 10.178 -2.990 4.901 1.00 99.99 H new ATOM 695 N CYS A 69 3.399 -0.620 0.012 1.00 99.99 N ATOM 696 CA CYS A 69 2.515 -0.013 -0.981 1.00 99.99 C ATOM 697 C CYS A 69 2.367 -0.829 -2.270 1.00 99.99 C ATOM 698 O CYS A 69 1.295 -0.841 -2.869 1.00 99.99 O ATOM 699 CB CYS A 69 3.017 1.390 -1.311 1.00 99.99 C ATOM 700 SG CYS A 69 4.824 1.554 -0.979 1.00 99.99 S ATOM 0 H CYS A 69 3.826 0.058 0.643 1.00 99.99 H new ATOM 0 HA CYS A 69 1.522 0.021 -0.533 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.816 1.613 -2.359 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.469 2.123 -0.719 1.00 99.99 H new ATOM 705 N SER A 70 3.429 -1.494 -2.700 1.00 99.99 N ATOM 706 CA SER A 70 3.378 -2.291 -3.921 1.00 99.99 C ATOM 707 C SER A 70 4.512 -3.303 -3.922 1.00 99.99 C ATOM 708 O SER A 70 5.447 -3.189 -3.126 1.00 99.99 O ATOM 709 CB SER A 70 3.495 -1.375 -5.143 1.00 99.99 C ATOM 710 OG SER A 70 3.290 -2.137 -6.325 1.00 99.99 O ATOM 0 H SER A 70 4.332 -1.499 -2.226 1.00 99.99 H new ATOM 0 HA SER A 70 2.427 -2.822 -3.964 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.759 -0.573 -5.082 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.478 -0.905 -5.166 1.00 99.99 H new ATOM 0 HG SER A 70 3.363 -1.552 -7.108 1.00 99.99 H new ATOM 716 N LYS A 71 4.438 -4.291 -4.814 1.00 99.99 N ATOM 717 CA LYS A 71 5.488 -5.300 -4.882 1.00 99.99 C ATOM 718 C LYS A 71 6.846 -4.619 -5.016 1.00 99.99 C ATOM 719 O LYS A 71 7.876 -5.184 -4.650 1.00 99.99 O ATOM 720 CB LYS A 71 5.265 -6.255 -6.058 1.00 99.99 C ATOM 721 CG LYS A 71 6.146 -7.492 -5.857 1.00 99.99 C ATOM 722 CD LYS A 71 5.912 -8.497 -6.987 1.00 99.99 C ATOM 723 CE LYS A 71 6.912 -9.651 -6.853 1.00 99.99 C ATOM 724 NZ LYS A 71 6.937 -10.125 -5.439 1.00 99.99 N ATOM 0 H LYS A 71 3.679 -4.411 -5.485 1.00 99.99 H new ATOM 0 HA LYS A 71 5.460 -5.885 -3.963 1.00 99.99 H new ATOM 0 HB2 LYS A 71 4.216 -6.544 -6.117 1.00 99.99 H new ATOM 0 HB3 LYS A 71 5.514 -5.762 -6.998 1.00 99.99 H new ATOM 0 HG2 LYS A 71 7.196 -7.200 -5.832 1.00 99.99 H new ATOM 0 HG3 LYS A 71 5.921 -7.955 -4.896 1.00 99.99 H new ATOM 0 HD2 LYS A 71 4.892 -8.878 -6.945 1.00 99.99 H new ATOM 0 HD3 LYS A 71 6.030 -8.008 -7.954 1.00 99.99 H new ATOM 0 HE2 LYS A 71 6.631 -10.469 -7.517 1.00 99.99 H new ATOM 0 HE3 LYS A 71 7.906 -9.322 -7.155 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 7.362 -11.073 -5.398 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 7.501 -9.468 -4.863 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 5.966 -10.165 -5.069 1.00 99.99 H new ATOM 738 N ASP A 72 6.827 -3.388 -5.523 1.00 99.99 N ATOM 739 CA ASP A 72 8.048 -2.611 -5.681 1.00 99.99 C ATOM 740 C ASP A 72 8.288 -1.780 -4.425 1.00 99.99 C ATOM 741 O ASP A 72 9.397 -1.745 -3.900 1.00 99.99 O ATOM 742 CB ASP A 72 7.935 -1.687 -6.896 1.00 99.99 C ATOM 743 CG ASP A 72 7.742 -2.502 -8.176 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.134 -3.657 -8.193 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.205 -1.953 -9.124 1.00 99.99 O ATOM 0 H ASP A 72 5.980 -2.910 -5.830 1.00 99.99 H new ATOM 0 HA ASP A 72 8.885 -3.292 -5.834 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.096 -1.004 -6.763 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.834 -1.076 -6.980 1.00 99.99 H new ATOM 750 N CYS A 73 7.226 -1.129 -3.942 1.00 12.50 N ATOM 751 CA CYS A 73 7.302 -0.310 -2.729 1.00 12.50 C ATOM 752 C CYS A 73 8.137 -1.035 -1.661 1.00 12.50 C ATOM 753 O CYS A 73 8.764 -0.399 -0.818 1.00 12.50 O ATOM 754 CB CYS A 73 5.872 -0.056 -2.220 1.00 12.50 C ATOM 755 SG CYS A 73 5.673 1.616 -1.422 1.00 12.50 S ATOM 0 H CYS A 73 6.302 -1.153 -4.373 1.00 12.50 H new ATOM 0 HA CYS A 73 7.784 0.643 -2.947 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.175 -0.141 -3.053 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.605 -0.830 -1.501 1.00 12.50 H new ATOM 0 HG CYS A 73 4.753 1.553 -0.506 1.00 12.50 H new ATOM 760 N LYS A 74 8.156 -2.374 -1.721 1.00 12.50 N ATOM 761 CA LYS A 74 8.936 -3.171 -0.771 1.00 12.50 C ATOM 762 C LYS A 74 10.354 -3.384 -1.290 1.00 12.50 C ATOM 763 O LYS A 74 11.324 -3.245 -0.542 1.00 12.50 O ATOM 764 CB LYS A 74 8.248 -4.524 -0.503 1.00 16.66 C ATOM 765 CG LYS A 74 8.832 -5.631 -1.390 1.00 16.66 C ATOM 766 CD LYS A 74 8.072 -6.936 -1.129 1.00 50.00 C ATOM 767 CE LYS A 74 8.622 -8.050 -2.024 1.00 50.00 C ATOM 768 NZ LYS A 74 8.619 -7.600 -3.446 1.00 50.00 N ATOM 0 H LYS A 74 7.644 -2.922 -2.412 1.00 12.50 H new ATOM 0 HA LYS A 74 8.993 -2.624 0.170 1.00 12.50 H new ATOM 0 HB2 LYS A 74 8.368 -4.794 0.546 1.00 16.66 H new ATOM 0 HB3 LYS A 74 7.178 -4.433 -0.688 1.00 16.66 H new ATOM 0 HG2 LYS A 74 8.751 -5.353 -2.441 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.892 -5.764 -1.176 1.00 16.66 H new ATOM 0 HD2 LYS A 74 8.168 -7.219 -0.081 1.00 50.00 H new ATOM 0 HD3 LYS A 74 7.009 -6.793 -1.324 1.00 50.00 H new ATOM 0 HE2 LYS A 74 9.635 -8.310 -1.717 1.00 50.00 H new ATOM 0 HE3 LYS A 74 8.016 -8.949 -1.916 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 8.796 -8.414 -4.068 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 7.694 -7.183 -3.676 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 9.364 -6.888 -3.586 1.00 50.00 H new ATOM 782 N GLU A 75 10.471 -3.705 -2.577 1.00 12.50 N ATOM 783 CA GLU A 75 11.778 -3.916 -3.187 1.00 12.50 C ATOM 784 C GLU A 75 12.559 -2.607 -3.179 1.00 12.50 C ATOM 785 O GLU A 75 13.790 -2.602 -3.113 1.00 12.50 O ATOM 786 CB GLU A 75 11.615 -4.421 -4.628 1.00 50.00 C ATOM 787 CG GLU A 75 12.908 -5.102 -5.096 1.00 50.00 C ATOM 788 CD GLU A 75 13.258 -6.273 -4.177 1.00 50.00 C ATOM 789 OE1 GLU A 75 12.396 -7.109 -3.957 1.00 50.00 O ATOM 790 OE2 GLU A 75 14.384 -6.316 -3.708 1.00 50.00 O ATOM 0 H GLU A 75 9.682 -3.824 -3.212 1.00 12.50 H new ATOM 0 HA GLU A 75 12.323 -4.666 -2.615 1.00 12.50 H new ATOM 0 HB2 GLU A 75 10.784 -5.124 -4.684 1.00 50.00 H new ATOM 0 HB3 GLU A 75 11.373 -3.588 -5.289 1.00 50.00 H new ATOM 0 HG2 GLU A 75 12.789 -5.458 -6.119 1.00 50.00 H new ATOM 0 HG3 GLU A 75 13.725 -4.380 -5.103 1.00 50.00 H new ATOM 797 N ILE A 76 11.823 -1.497 -3.225 1.00 16.66 N ATOM 798 CA ILE A 76 12.428 -0.173 -3.202 1.00 16.66 C ATOM 799 C ILE A 76 13.028 0.086 -1.825 1.00 16.66 C ATOM 800 O ILE A 76 13.968 0.867 -1.680 1.00 16.66 O ATOM 801 CB ILE A 76 11.368 0.889 -3.531 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.799 0.625 -4.934 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.997 2.286 -3.500 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.438 1.313 -5.082 1.00 50.00 C ATOM 0 H ILE A 76 10.804 -1.493 -3.279 1.00 16.66 H new ATOM 0 HA ILE A 76 13.219 -0.120 -3.950 1.00 16.66 H new ATOM 0 HB ILE A 76 10.570 0.836 -2.790 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.489 0.997 -5.692 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.694 -0.448 -5.098 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.238 3.032 -3.734 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.402 2.481 -2.507 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.799 2.340 -4.236 1.00 50.00 H new ATOM 0 HD11 ILE A 76 9.040 1.122 -6.079 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.749 0.920 -4.335 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.556 2.387 -4.938 1.00 50.00 H new ATOM 816 N ALA A 77 12.484 -0.601 -0.819 1.00 50.00 N ATOM 817 CA ALA A 77 12.976 -0.467 0.548 1.00 50.00 C ATOM 818 C ALA A 77 14.260 -1.266 0.704 1.00 50.00 C ATOM 819 O ALA A 77 15.210 -0.818 1.346 1.00 50.00 O ATOM 820 CB ALA A 77 11.927 -0.976 1.546 1.00 50.00 C ATOM 0 H ALA A 77 11.706 -1.252 -0.927 1.00 50.00 H new ATOM 0 HA ALA A 77 13.171 0.586 0.752 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.309 -0.869 2.561 1.00 50.00 H new ATOM 0 HB2 ALA A 77 11.011 -0.394 1.440 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.715 -2.026 1.347 1.00 50.00 H new ATOM 826 N ASN A 78 14.283 -2.449 0.089 1.00 50.00 N ATOM 827 CA ASN A 78 15.459 -3.308 0.138 1.00 50.00 C ATOM 828 C ASN A 78 16.662 -2.555 -0.417 1.00 50.00 C ATOM 829 O ASN A 78 17.777 -2.674 0.093 1.00 50.00 O ATOM 830 CB ASN A 78 15.216 -4.576 -0.686 1.00 50.00 C ATOM 831 CG ASN A 78 16.226 -5.657 -0.308 1.00 50.00 C ATOM 832 OD1 ASN A 78 17.050 -5.458 0.585 1.00 50.00 O ATOM 833 ND2 ASN A 78 16.209 -6.799 -0.939 1.00 50.00 N ATOM 0 H ASN A 78 13.503 -2.830 -0.446 1.00 50.00 H new ATOM 0 HA ASN A 78 15.654 -3.591 1.172 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.203 -4.940 -0.515 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.298 -4.348 -1.749 1.00 50.00 H new ATOM 0 HD21 ASN A 78 16.879 -7.528 -0.693 1.00 50.00 H new ATOM 0 HD22 ASN A 78 15.526 -6.963 -1.679 1.00 50.00 H new ATOM 840 N GLN A 79 16.412 -1.767 -1.459 1.00 25.00 N ATOM 841 CA GLN A 79 17.459 -0.972 -2.085 1.00 25.00 C ATOM 842 C GLN A 79 17.563 0.380 -1.387 1.00 25.00 C ATOM 843 O GLN A 79 16.550 1.036 -1.140 1.00 25.00 O ATOM 844 CB GLN A 79 17.139 -0.767 -3.569 1.00 25.00 C ATOM 845 CG GLN A 79 18.286 -0.015 -4.249 1.00 25.00 C ATOM 846 CD GLN A 79 17.908 0.318 -5.689 1.00 50.00 C ATOM 847 OE1 GLN A 79 17.927 -0.557 -6.555 1.00 50.00 O ATOM 848 NE2 GLN A 79 17.561 1.537 -5.997 1.00 50.00 N ATOM 0 H GLN A 79 15.492 -1.663 -1.887 1.00 25.00 H new ATOM 0 HA GLN A 79 18.410 -1.497 -1.995 1.00 25.00 H new ATOM 0 HB2 GLN A 79 16.986 -1.731 -4.054 1.00 25.00 H new ATOM 0 HB3 GLN A 79 16.211 -0.206 -3.676 1.00 25.00 H new ATOM 0 HG2 GLN A 79 18.507 0.901 -3.701 1.00 25.00 H new ATOM 0 HG3 GLN A 79 19.191 -0.623 -4.233 1.00 25.00 H new ATOM 0 HE21 GLN A 79 17.546 2.260 -5.278 1.00 50.00 H new ATOM 0 HE22 GLN A 79 17.305 1.767 -6.957 1.00 50.00 H new ATOM 857 N ARG A 80 18.786 0.789 -1.065 1.00 25.00 N ATOM 858 CA ARG A 80 19.001 2.065 -0.391 1.00 25.00 C ATOM 859 C ARG A 80 18.728 3.226 -1.344 1.00 25.00 C ATOM 860 O ARG A 80 19.653 3.820 -1.901 1.00 25.00 O ATOM 861 CB ARG A 80 20.436 2.143 0.138 1.00 50.00 C ATOM 862 CG ARG A 80 20.629 1.092 1.236 1.00 50.00 C ATOM 863 CD ARG A 80 22.020 1.242 1.856 1.00 50.00 C ATOM 864 NE ARG A 80 22.086 2.460 2.661 1.00 50.00 N ATOM 865 CZ ARG A 80 23.022 2.626 3.592 1.00 50.00 C ATOM 866 NH1 ARG A 80 23.912 1.694 3.805 1.00 50.00 N ATOM 867 NH2 ARG A 80 23.054 3.726 4.293 1.00 50.00 N ATOM 0 H ARG A 80 19.637 0.261 -1.258 1.00 25.00 H new ATOM 0 HA ARG A 80 18.309 2.137 0.448 1.00 25.00 H new ATOM 0 HB2 ARG A 80 21.144 1.973 -0.673 1.00 50.00 H new ATOM 0 HB3 ARG A 80 20.637 3.139 0.533 1.00 50.00 H new ATOM 0 HG2 ARG A 80 19.864 1.209 2.003 1.00 50.00 H new ATOM 0 HG3 ARG A 80 20.512 0.092 0.820 1.00 50.00 H new ATOM 0 HD2 ARG A 80 22.245 0.375 2.477 1.00 50.00 H new ATOM 0 HD3 ARG A 80 22.775 1.276 1.070 1.00 50.00 H new ATOM 0 HE ARG A 80 21.400 3.199 2.506 1.00 50.00 H new ATOM 0 HH11 ARG A 80 23.891 0.834 3.256 1.00 50.00 H new ATOM 0 HH12 ARG A 80 24.628 1.826 4.520 1.00 50.00 H new ATOM 0 HH21 ARG A 80 22.362 4.457 4.127 1.00 50.00 H new ATOM 0 HH22 ARG A 80 23.771 3.855 5.007 1.00 50.00 H new ATOM 881 N SER A 81 17.446 3.541 -1.525 1.00 25.00 N ATOM 882 CA SER A 81 17.043 4.629 -2.411 1.00 25.00 C ATOM 883 C SER A 81 17.554 5.967 -1.885 1.00 25.00 C ATOM 884 O SER A 81 17.760 6.908 -2.653 1.00 25.00 O ATOM 885 CB SER A 81 15.517 4.671 -2.525 1.00 50.00 C ATOM 886 OG SER A 81 14.957 4.959 -1.249 1.00 50.00 O ATOM 0 H SER A 81 16.671 3.058 -1.070 1.00 25.00 H new ATOM 0 HA SER A 81 17.476 4.451 -3.395 1.00 25.00 H new ATOM 0 HB2 SER A 81 15.216 5.430 -3.247 1.00 50.00 H new ATOM 0 HB3 SER A 81 15.142 3.716 -2.892 1.00 50.00 H new ATOM 0 HG SER A 81 14.073 4.541 -1.178 1.00 50.00 H new ATOM 892 N LYS A 82 17.756 6.040 -0.571 1.00 50.00 N ATOM 893 CA LYS A 82 18.244 7.263 0.060 1.00 50.00 C ATOM 894 C LYS A 82 19.554 6.997 0.794 1.00 50.00 C ATOM 895 O LYS A 82 19.827 5.870 1.210 1.00 50.00 O ATOM 896 CB LYS A 82 17.202 7.794 1.047 1.00 50.00 C ATOM 897 CG LYS A 82 15.939 8.213 0.288 1.00 50.00 C ATOM 898 CD LYS A 82 14.941 8.852 1.261 1.00 50.00 C ATOM 899 CE LYS A 82 14.851 10.358 0.993 1.00 50.00 C ATOM 900 NZ LYS A 82 14.183 10.593 -0.319 1.00 50.00 N ATOM 0 H LYS A 82 17.590 5.269 0.075 1.00 50.00 H new ATOM 0 HA LYS A 82 18.419 8.007 -0.717 1.00 50.00 H new ATOM 0 HB2 LYS A 82 16.959 7.027 1.782 1.00 50.00 H new ATOM 0 HB3 LYS A 82 17.607 8.644 1.596 1.00 50.00 H new ATOM 0 HG2 LYS A 82 16.195 8.919 -0.502 1.00 50.00 H new ATOM 0 HG3 LYS A 82 15.488 7.346 -0.194 1.00 50.00 H new ATOM 0 HD2 LYS A 82 13.959 8.393 1.144 1.00 50.00 H new ATOM 0 HD3 LYS A 82 15.256 8.674 2.289 1.00 50.00 H new ATOM 0 HE2 LYS A 82 14.291 10.847 1.790 1.00 50.00 H new ATOM 0 HE3 LYS A 82 15.849 10.797 0.989 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 13.731 11.530 -0.316 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 14.890 10.552 -1.081 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 13.461 9.861 -0.477 1.00 50.00 H new ATOM 914 N SER A 83 20.362 8.044 0.950 1.00 50.00 N ATOM 915 CA SER A 83 21.645 7.918 1.636 1.00 50.00 C ATOM 916 C SER A 83 22.142 9.286 2.102 1.00 50.00 C ATOM 917 O SER A 83 22.674 9.360 3.198 1.00 0.00 O ATOM 918 CB SER A 83 22.679 7.287 0.701 1.00 50.00 C ATOM 919 OG SER A 83 23.825 6.912 1.455 1.00 50.00 O ATOM 0 H SER A 83 20.152 8.983 0.613 1.00 50.00 H new ATOM 0 HA SER A 83 21.507 7.278 2.508 1.00 50.00 H new ATOM 0 HB2 SER A 83 22.254 6.414 0.205 1.00 50.00 H new ATOM 0 HB3 SER A 83 22.959 7.993 -0.081 1.00 50.00 H new ATOM 0 HG SER A 83 24.489 6.506 0.860 1.00 50.00 H new TER 925 SER A 83 HETATM 926 ZN ZN A 201 5.026 2.358 -2.213 1.00 12.50 ZN HETATM 927 ZN ZN A 401 -5.934 0.743 -6.534 1.00 12.50 ZN