USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 LYS NZ :NH3+ 154:sc= 1.2 (180deg=0) USER MOD Set 1.2: A 37 GLN : amide:sc= -0.0493 K(o=1.2,f=-7.1!) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00806 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -145:sc= 1.13 (180deg=0.7) USER MOD Single : A 38 ASN : amide:sc= -0.0532 K(o=-0.053,f=-0.6!) USER MOD Single : A 45 GLN : amide:sc= -0.437 K(o=-0.44,f=-2.6!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 165:sc= -0.137 (180deg=-0.526) USER MOD Single : A 59 HIS : no HD1:sc= -0.411 X(o=-0.41,f=-0.016) USER MOD Single : A 61 MET CE :methyl 175:sc= -0.827 (180deg=-0.88) USER MOD Single : A 67 CYS SG : rot 60:sc= 0.596 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.460 -8.572 6.106 1.00 0.00 N ATOM 9 CA ILE A 13 1.070 -7.540 7.058 1.00 0.00 C ATOM 10 C ILE A 13 -0.193 -6.823 6.601 1.00 0.00 C ATOM 11 O ILE A 13 -0.603 -6.928 5.438 1.00 0.00 O ATOM 12 CB ILE A 13 2.168 -6.472 7.236 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.376 -5.712 5.931 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.476 -7.091 7.701 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.357 -4.570 6.051 1.00 0.00 C ATOM 0 HA ILE A 13 0.900 -8.054 8.004 1.00 0.00 H new ATOM 0 HB ILE A 13 1.838 -5.776 8.007 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.729 -6.406 5.168 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.417 -5.323 5.589 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.228 -6.310 7.816 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.322 -7.591 8.658 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.817 -7.817 6.963 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.457 -4.073 5.086 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.995 -3.856 6.791 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.328 -4.955 6.363 1.00 0.00 H new ATOM 27 N ASP A 14 -0.790 -6.086 7.520 1.00 0.00 N ATOM 28 CA ASP A 14 -1.917 -5.232 7.216 1.00 0.00 C ATOM 29 C ASP A 14 -1.529 -3.787 7.499 1.00 0.00 C ATOM 30 O ASP A 14 -0.976 -3.474 8.557 1.00 0.00 O ATOM 31 CB ASP A 14 -3.147 -5.646 8.036 1.00 0.00 C ATOM 32 CG ASP A 14 -3.054 -5.280 9.506 1.00 0.00 C ATOM 33 OD1 ASP A 14 -2.156 -5.794 10.204 1.00 0.00 O ATOM 34 OD2 ASP A 14 -3.889 -4.477 9.974 1.00 0.00 O ATOM 0 H ASP A 14 -0.504 -6.065 8.499 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.181 -5.333 6.163 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.032 -5.175 7.609 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.285 -6.724 7.947 1.00 0.00 H new ATOM 39 N VAL A 15 -1.763 -2.913 6.537 1.00 0.00 N ATOM 40 CA VAL A 15 -1.380 -1.517 6.683 1.00 0.00 C ATOM 41 C VAL A 15 -2.545 -0.577 6.419 1.00 0.00 C ATOM 42 O VAL A 15 -3.211 -0.665 5.389 1.00 0.00 O ATOM 43 CB VAL A 15 -0.199 -1.131 5.764 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.108 -1.129 6.541 1.00 0.00 C ATOM 45 CG2 VAL A 15 -0.092 -2.069 4.574 1.00 0.00 C ATOM 0 H VAL A 15 -2.213 -3.141 5.651 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.063 -1.408 7.720 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.392 -0.126 5.390 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.927 -0.855 5.875 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.046 -0.408 7.356 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.290 -2.123 6.949 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.749 -1.769 3.949 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.064 -3.088 4.927 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.012 -2.024 3.991 1.00 0.00 H new ATOM 55 N PRO A 16 -2.798 0.334 7.363 1.00 0.00 N ATOM 56 CA PRO A 16 -3.849 1.344 7.241 1.00 0.00 C ATOM 57 C PRO A 16 -3.502 2.403 6.200 1.00 0.00 C ATOM 58 O PRO A 16 -2.568 3.185 6.382 1.00 0.00 O ATOM 59 CB PRO A 16 -3.922 1.984 8.636 1.00 0.00 C ATOM 60 CG PRO A 16 -3.048 1.153 9.521 1.00 0.00 C ATOM 61 CD PRO A 16 -2.069 0.452 8.625 1.00 0.00 C ATOM 0 HA PRO A 16 -4.792 0.903 6.917 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.578 3.018 8.609 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.948 1.999 9.005 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.529 1.777 10.248 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.641 0.433 10.085 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.149 1.025 8.507 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.788 -0.524 9.021 1.00 0.00 H new ATOM 69 N VAL A 17 -4.254 2.421 5.114 1.00 0.00 N ATOM 70 CA VAL A 17 -4.037 3.379 4.050 1.00 0.00 C ATOM 71 C VAL A 17 -5.328 4.158 3.757 1.00 0.00 C ATOM 72 O VAL A 17 -6.337 3.596 3.331 1.00 0.00 O ATOM 73 CB VAL A 17 -3.498 2.685 2.769 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.491 1.673 2.214 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.121 3.713 1.712 1.00 0.00 C ATOM 0 H VAL A 17 -5.026 1.776 4.947 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.278 4.088 4.381 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.598 2.137 3.050 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.076 1.210 1.319 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.685 0.905 2.963 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.423 2.178 1.963 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.746 3.202 0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.999 4.302 1.448 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.347 4.372 2.105 1.00 0.00 H new ATOM 85 N PRO A 18 -5.321 5.467 4.041 1.00 0.00 N ATOM 86 CA PRO A 18 -6.472 6.349 3.795 1.00 0.00 C ATOM 87 C PRO A 18 -6.891 6.346 2.330 1.00 0.00 C ATOM 88 O PRO A 18 -6.049 6.385 1.438 1.00 0.00 O ATOM 89 CB PRO A 18 -5.950 7.730 4.183 1.00 0.00 C ATOM 90 CG PRO A 18 -4.817 7.469 5.112 1.00 0.00 C ATOM 91 CD PRO A 18 -4.187 6.194 4.634 1.00 0.00 C ATOM 0 HA PRO A 18 -7.353 6.035 4.355 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.621 8.288 3.306 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.726 8.324 4.665 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.100 8.290 5.096 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.167 7.372 6.140 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.401 6.382 3.903 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.734 5.636 5.453 1.00 0.00 H new ATOM 99 N ARG A 19 -8.202 6.327 2.094 1.00 0.00 N ATOM 100 CA ARG A 19 -8.750 6.216 0.742 1.00 0.00 C ATOM 101 C ARG A 19 -8.363 7.409 -0.123 1.00 0.00 C ATOM 102 O ARG A 19 -8.155 7.270 -1.329 1.00 0.00 O ATOM 103 CB ARG A 19 -10.275 6.091 0.780 1.00 0.00 C ATOM 104 CG ARG A 19 -10.777 4.839 1.478 1.00 0.00 C ATOM 105 CD ARG A 19 -12.266 4.633 1.239 1.00 0.00 C ATOM 106 NE ARG A 19 -12.564 4.432 -0.180 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.756 4.649 -0.735 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.774 5.065 0.008 1.00 0.00 N ATOM 109 NH2 ARG A 19 -13.926 4.445 -2.037 1.00 0.00 N ATOM 0 H ARG A 19 -8.909 6.387 2.827 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.324 5.315 0.300 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.688 6.965 1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.655 6.102 -0.241 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.225 3.972 1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.585 4.915 2.548 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.610 3.770 1.809 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.817 5.498 1.607 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.810 4.104 -0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -14.646 5.220 1.008 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.685 5.230 -0.421 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.145 4.123 -2.609 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.837 4.610 -2.464 1.00 0.00 H new ATOM 123 N HIS A 20 -8.274 8.582 0.489 1.00 0.00 N ATOM 124 CA HIS A 20 -7.868 9.784 -0.228 1.00 0.00 C ATOM 125 C HIS A 20 -6.395 9.699 -0.621 1.00 0.00 C ATOM 126 O HIS A 20 -5.961 10.303 -1.601 1.00 0.00 O ATOM 127 CB HIS A 20 -8.123 11.030 0.625 1.00 0.00 C ATOM 128 CG HIS A 20 -7.830 12.320 -0.083 1.00 0.00 C ATOM 129 ND1 HIS A 20 -6.922 13.246 0.380 1.00 0.00 N ATOM 130 CD2 HIS A 20 -8.339 12.834 -1.225 1.00 0.00 C ATOM 131 CE1 HIS A 20 -6.886 14.275 -0.447 1.00 0.00 C ATOM 132 NE2 HIS A 20 -7.736 14.049 -1.427 1.00 0.00 N ATOM 0 H HIS A 20 -8.477 8.727 1.478 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.465 9.861 -1.137 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -9.164 11.032 0.947 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.511 10.974 1.525 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -9.082 12.374 -1.860 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.265 15.152 -0.338 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -7.917 14.677 -2.210 1.00 0.00 H new ATOM 141 N SER A 21 -5.636 8.933 0.143 1.00 0.00 N ATOM 142 CA SER A 21 -4.225 8.730 -0.139 1.00 0.00 C ATOM 143 C SER A 21 -4.042 7.569 -1.118 1.00 0.00 C ATOM 144 O SER A 21 -3.088 7.545 -1.898 1.00 0.00 O ATOM 145 CB SER A 21 -3.474 8.465 1.163 1.00 0.00 C ATOM 146 OG SER A 21 -3.731 9.491 2.109 1.00 0.00 O ATOM 0 H SER A 21 -5.975 8.439 0.968 1.00 0.00 H new ATOM 0 HA SER A 21 -3.817 9.629 -0.601 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.776 7.501 1.573 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.404 8.406 0.965 1.00 0.00 H new ATOM 0 HG SER A 21 -3.242 9.302 2.937 1.00 0.00 H new ATOM 152 N VAL A 22 -4.979 6.621 -1.076 1.00 0.00 N ATOM 153 CA VAL A 22 -4.997 5.487 -1.999 1.00 0.00 C ATOM 154 C VAL A 22 -4.991 5.965 -3.448 1.00 0.00 C ATOM 155 O VAL A 22 -4.359 5.355 -4.308 1.00 0.00 O ATOM 156 CB VAL A 22 -6.231 4.585 -1.739 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.446 3.573 -2.852 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.071 3.859 -0.419 1.00 0.00 C ATOM 0 H VAL A 22 -5.745 6.618 -0.402 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.095 4.900 -1.825 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.106 5.234 -1.706 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.321 2.964 -2.626 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.602 4.097 -3.795 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.569 2.931 -2.935 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.942 3.227 -0.243 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.174 3.240 -0.450 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.982 4.586 0.388 1.00 0.00 H new ATOM 168 N GLY A 23 -5.666 7.083 -3.699 1.00 0.00 N ATOM 169 CA GLY A 23 -5.700 7.653 -5.032 1.00 0.00 C ATOM 170 C GLY A 23 -4.312 7.886 -5.609 1.00 0.00 C ATOM 171 O GLY A 23 -4.080 7.647 -6.795 1.00 0.00 O ATOM 0 H GLY A 23 -6.192 7.606 -2.999 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.256 6.988 -5.693 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.240 8.599 -5.004 1.00 0.00 H new ATOM 175 N VAL A 24 -3.381 8.325 -4.767 1.00 0.00 N ATOM 176 CA VAL A 24 -2.022 8.614 -5.210 1.00 0.00 C ATOM 177 C VAL A 24 -1.186 7.337 -5.267 1.00 0.00 C ATOM 178 O VAL A 24 -0.380 7.152 -6.182 1.00 0.00 O ATOM 179 CB VAL A 24 -1.325 9.633 -4.284 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.034 10.029 -4.843 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.198 10.862 -4.081 1.00 0.00 C ATOM 0 H VAL A 24 -3.544 8.488 -3.773 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.099 9.045 -6.208 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.171 9.159 -3.315 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.507 10.748 -4.174 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.664 9.144 -4.929 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.095 10.479 -5.827 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.687 11.567 -3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.389 11.336 -5.044 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.144 10.565 -3.628 1.00 0.00 H new ATOM 191 N VAL A 25 -1.392 6.456 -4.288 1.00 0.00 N ATOM 192 CA VAL A 25 -0.685 5.179 -4.241 1.00 0.00 C ATOM 193 C VAL A 25 -1.043 4.341 -5.464 1.00 0.00 C ATOM 194 O VAL A 25 -0.201 3.649 -6.036 1.00 0.00 O ATOM 195 CB VAL A 25 -1.032 4.377 -2.966 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.176 3.120 -2.868 1.00 0.00 C ATOM 197 CG2 VAL A 25 -0.862 5.237 -1.723 1.00 0.00 C ATOM 0 H VAL A 25 -2.043 6.605 -3.517 1.00 0.00 H new ATOM 0 HA VAL A 25 0.383 5.398 -4.231 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.077 4.075 -3.032 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.437 2.571 -1.963 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.354 2.489 -3.739 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.877 3.399 -2.832 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.112 4.651 -0.838 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.172 5.576 -1.654 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.524 6.101 -1.785 1.00 0.00 H new ATOM 207 N ILE A 26 -2.301 4.422 -5.859 1.00 0.00 N ATOM 208 CA ILE A 26 -2.793 3.703 -7.018 1.00 0.00 C ATOM 209 C ILE A 26 -2.411 4.430 -8.302 1.00 0.00 C ATOM 210 O ILE A 26 -1.821 3.844 -9.209 1.00 0.00 O ATOM 211 CB ILE A 26 -4.330 3.526 -6.942 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.695 2.627 -5.759 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.887 2.952 -8.236 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.030 1.271 -5.813 1.00 0.00 C ATOM 0 H ILE A 26 -3.007 4.986 -5.387 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.331 2.716 -7.025 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.778 4.509 -6.796 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.413 3.126 -4.832 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.776 2.493 -5.733 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.968 2.840 -8.149 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.657 3.626 -9.062 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.436 1.978 -8.426 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.331 0.683 -4.946 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.332 0.754 -6.724 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.947 1.396 -5.809 1.00 0.00 H new ATOM 226 N GLY A 27 -2.723 5.712 -8.369 1.00 0.00 N ATOM 227 CA GLY A 27 -2.476 6.457 -9.584 1.00 0.00 C ATOM 228 C GLY A 27 -3.531 6.171 -10.630 1.00 0.00 C ATOM 229 O GLY A 27 -3.244 6.180 -11.826 1.00 0.00 O ATOM 0 H GLY A 27 -3.141 6.249 -7.609 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.461 7.524 -9.362 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.492 6.200 -9.977 1.00 0.00 H new ATOM 233 N ARG A 28 -4.745 5.882 -10.152 1.00 0.00 N ATOM 234 CA ARG A 28 -5.917 5.638 -11.003 1.00 0.00 C ATOM 235 C ARG A 28 -5.839 4.293 -11.732 1.00 0.00 C ATOM 236 O ARG A 28 -6.738 3.465 -11.599 1.00 0.00 O ATOM 237 CB ARG A 28 -6.114 6.785 -11.997 1.00 0.00 C ATOM 238 CG ARG A 28 -6.356 8.127 -11.323 1.00 0.00 C ATOM 239 CD ARG A 28 -6.453 9.250 -12.336 1.00 0.00 C ATOM 240 NE ARG A 28 -6.636 10.550 -11.698 1.00 0.00 N ATOM 241 CZ ARG A 28 -6.253 11.701 -12.246 1.00 0.00 C ATOM 242 NH1 ARG A 28 -5.632 11.700 -13.423 1.00 0.00 N ATOM 243 NH2 ARG A 28 -6.485 12.848 -11.618 1.00 0.00 N ATOM 0 H ARG A 28 -4.945 5.810 -9.154 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.785 5.593 -10.345 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.233 6.860 -12.635 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.959 6.554 -12.646 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.276 8.081 -10.740 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.546 8.335 -10.624 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.548 9.269 -12.944 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.287 9.057 -13.011 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.082 10.578 -10.781 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.451 10.819 -13.903 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.338 12.581 -13.845 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.957 12.848 -10.714 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.191 13.729 -12.040 1.00 0.00 H new ATOM 257 N SER A 29 -4.774 4.073 -12.496 1.00 0.00 N ATOM 258 CA SER A 29 -4.591 2.811 -13.212 1.00 0.00 C ATOM 259 C SER A 29 -4.100 1.718 -12.274 1.00 0.00 C ATOM 260 O SER A 29 -4.314 0.528 -12.516 1.00 0.00 O ATOM 261 CB SER A 29 -3.569 2.981 -14.338 1.00 0.00 C ATOM 262 OG SER A 29 -3.951 4.001 -15.245 1.00 0.00 O ATOM 0 H SER A 29 -4.024 4.750 -12.637 1.00 0.00 H new ATOM 0 HA SER A 29 -5.558 2.525 -13.626 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.595 3.220 -13.912 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.460 2.039 -14.875 1.00 0.00 H new ATOM 0 HG SER A 29 -3.274 4.083 -15.949 1.00 0.00 H new ATOM 268 N GLY A 30 -3.444 2.132 -11.202 1.00 0.00 N ATOM 269 CA GLY A 30 -2.743 1.193 -10.354 1.00 0.00 C ATOM 270 C GLY A 30 -1.266 1.206 -10.668 1.00 0.00 C ATOM 271 O GLY A 30 -0.480 0.511 -10.036 1.00 0.00 O ATOM 0 H GLY A 30 -3.385 3.105 -10.903 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.901 1.450 -9.307 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.144 0.190 -10.501 1.00 0.00 H new ATOM 275 N GLU A 31 -0.909 2.049 -11.636 1.00 0.00 N ATOM 276 CA GLU A 31 0.452 2.159 -12.153 1.00 0.00 C ATOM 277 C GLU A 31 1.482 2.261 -11.031 1.00 0.00 C ATOM 278 O GLU A 31 2.457 1.509 -11.006 1.00 0.00 O ATOM 279 CB GLU A 31 0.527 3.378 -13.086 1.00 0.00 C ATOM 280 CG GLU A 31 1.888 3.624 -13.729 1.00 0.00 C ATOM 281 CD GLU A 31 2.755 4.580 -12.935 1.00 0.00 C ATOM 282 OE1 GLU A 31 2.392 5.772 -12.833 1.00 0.00 O ATOM 283 OE2 GLU A 31 3.802 4.149 -12.415 1.00 0.00 O ATOM 0 H GLU A 31 -1.567 2.683 -12.089 1.00 0.00 H new ATOM 0 HA GLU A 31 0.693 1.253 -12.709 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.213 3.256 -13.877 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.245 4.266 -12.520 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.410 2.673 -13.836 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.742 4.023 -14.733 1.00 0.00 H new ATOM 290 N MET A 32 1.244 3.156 -10.086 1.00 0.00 N ATOM 291 CA MET A 32 2.213 3.411 -9.034 1.00 0.00 C ATOM 292 C MET A 32 2.325 2.228 -8.074 1.00 0.00 C ATOM 293 O MET A 32 3.424 1.846 -7.672 1.00 0.00 O ATOM 294 CB MET A 32 1.850 4.680 -8.265 1.00 0.00 C ATOM 295 CG MET A 32 2.884 5.067 -7.222 1.00 0.00 C ATOM 296 SD MET A 32 4.530 5.278 -7.928 1.00 0.00 S ATOM 297 CE MET A 32 5.481 5.693 -6.469 1.00 0.00 C ATOM 0 H MET A 32 0.393 3.715 -10.026 1.00 0.00 H new ATOM 0 HA MET A 32 3.184 3.550 -9.510 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.730 5.502 -8.970 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.887 4.537 -7.776 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.578 5.994 -6.738 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.919 4.300 -6.448 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.523 5.853 -6.747 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.081 6.603 -6.021 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.419 4.876 -5.750 1.00 0.00 H new ATOM 307 N ILE A 33 1.193 1.631 -7.720 1.00 0.00 N ATOM 308 CA ILE A 33 1.200 0.529 -6.770 1.00 0.00 C ATOM 309 C ILE A 33 1.764 -0.734 -7.420 1.00 0.00 C ATOM 310 O ILE A 33 2.340 -1.587 -6.739 1.00 0.00 O ATOM 311 CB ILE A 33 -0.202 0.250 -6.174 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.069 -0.485 -4.838 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.062 -0.566 -7.130 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.394 -0.734 -4.150 1.00 0.00 C ATOM 0 H ILE A 33 0.271 1.888 -8.072 1.00 0.00 H new ATOM 0 HA ILE A 33 1.845 0.826 -5.943 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.693 1.210 -6.014 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.429 -1.440 -5.006 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.572 0.096 -4.175 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.039 -0.743 -6.680 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.187 -0.019 -8.064 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.577 -1.521 -7.331 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.223 -1.258 -3.210 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.885 0.218 -3.950 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.030 -1.342 -4.794 1.00 0.00 H new ATOM 326 N LYS A 34 1.620 -0.842 -8.742 1.00 0.00 N ATOM 327 CA LYS A 34 2.211 -1.955 -9.473 1.00 0.00 C ATOM 328 C LYS A 34 3.728 -1.809 -9.462 1.00 0.00 C ATOM 329 O LYS A 34 4.456 -2.796 -9.388 1.00 0.00 O ATOM 330 CB LYS A 34 1.703 -2.029 -10.923 1.00 0.00 C ATOM 331 CG LYS A 34 0.188 -2.149 -11.069 1.00 0.00 C ATOM 332 CD LYS A 34 -0.409 -3.213 -10.151 1.00 0.00 C ATOM 333 CE LYS A 34 0.014 -4.620 -10.555 1.00 0.00 C ATOM 334 NZ LYS A 34 -0.631 -5.662 -9.709 1.00 0.00 N ATOM 0 H LYS A 34 1.104 -0.178 -9.320 1.00 0.00 H new ATOM 0 HA LYS A 34 1.915 -2.880 -8.979 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.035 -1.137 -11.455 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.169 -2.884 -11.413 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.272 -1.185 -10.849 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.055 -2.389 -12.104 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.097 -3.022 -9.124 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.496 -3.141 -10.173 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.245 -4.790 -11.600 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.098 -4.709 -10.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.692 -6.553 -10.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.065 -5.811 -8.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.587 -5.351 -9.444 1.00 0.00 H new ATOM 348 N LYS A 35 4.192 -0.563 -9.522 1.00 0.00 N ATOM 349 CA LYS A 35 5.611 -0.261 -9.428 1.00 0.00 C ATOM 350 C LYS A 35 6.164 -0.728 -8.092 1.00 0.00 C ATOM 351 O LYS A 35 7.241 -1.317 -8.027 1.00 0.00 O ATOM 352 CB LYS A 35 5.841 1.240 -9.584 1.00 0.00 C ATOM 353 CG LYS A 35 6.408 1.643 -10.932 1.00 0.00 C ATOM 354 CD LYS A 35 5.483 1.252 -12.073 1.00 0.00 C ATOM 355 CE LYS A 35 5.986 1.785 -13.404 1.00 0.00 C ATOM 356 NZ LYS A 35 6.063 3.269 -13.414 1.00 0.00 N ATOM 0 H LYS A 35 3.597 0.258 -9.636 1.00 0.00 H new ATOM 0 HA LYS A 35 6.130 -0.787 -10.229 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.895 1.760 -9.430 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.521 1.576 -8.801 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.572 2.720 -10.950 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.380 1.170 -11.074 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.402 0.166 -12.122 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.482 1.638 -11.880 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.972 1.369 -13.612 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.324 1.451 -14.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.822 3.623 -14.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.393 3.656 -12.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.028 3.568 -13.168 1.00 0.00 H new ATOM 370 N ILE A 36 5.413 -0.465 -7.031 1.00 0.00 N ATOM 371 CA ILE A 36 5.796 -0.885 -5.691 1.00 0.00 C ATOM 372 C ILE A 36 5.872 -2.407 -5.608 1.00 0.00 C ATOM 373 O ILE A 36 6.867 -2.968 -5.146 1.00 0.00 O ATOM 374 CB ILE A 36 4.788 -0.376 -4.639 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.655 1.146 -4.724 1.00 0.00 C ATOM 376 CG2 ILE A 36 5.219 -0.802 -3.239 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.543 1.708 -3.865 1.00 0.00 C ATOM 0 H ILE A 36 4.529 0.041 -7.074 1.00 0.00 H new ATOM 0 HA ILE A 36 6.776 -0.456 -5.482 1.00 0.00 H new ATOM 0 HB ILE A 36 3.814 -0.819 -4.846 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.599 1.602 -4.425 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.479 1.429 -5.762 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.498 -0.435 -2.509 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.266 -1.890 -3.188 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.202 -0.386 -3.019 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.509 2.792 -3.977 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.590 1.281 -4.178 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.727 1.456 -2.821 1.00 0.00 H new ATOM 389 N GLN A 37 4.809 -3.060 -6.065 1.00 0.00 N ATOM 390 CA GLN A 37 4.728 -4.510 -6.083 1.00 0.00 C ATOM 391 C GLN A 37 5.863 -5.126 -6.897 1.00 0.00 C ATOM 392 O GLN A 37 6.366 -6.193 -6.566 1.00 0.00 O ATOM 393 CB GLN A 37 3.378 -4.924 -6.661 1.00 0.00 C ATOM 394 CG GLN A 37 2.207 -4.615 -5.749 1.00 0.00 C ATOM 395 CD GLN A 37 0.868 -4.875 -6.408 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.742 -5.732 -7.279 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.142 -4.126 -6.000 1.00 0.00 N ATOM 0 H GLN A 37 3.979 -2.595 -6.433 1.00 0.00 H new ATOM 0 HA GLN A 37 4.825 -4.877 -5.061 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.229 -4.417 -7.614 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.394 -5.994 -6.869 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.286 -5.220 -4.845 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.258 -3.571 -5.440 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.004 -3.425 -5.274 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.067 -4.249 -6.411 1.00 0.00 H new ATOM 406 N ASN A 38 6.264 -4.441 -7.955 1.00 0.00 N ATOM 407 CA ASN A 38 7.327 -4.924 -8.824 1.00 0.00 C ATOM 408 C ASN A 38 8.700 -4.678 -8.192 1.00 0.00 C ATOM 409 O ASN A 38 9.581 -5.536 -8.244 1.00 0.00 O ATOM 410 CB ASN A 38 7.225 -4.227 -10.184 1.00 0.00 C ATOM 411 CG ASN A 38 7.987 -4.932 -11.295 1.00 0.00 C ATOM 412 OD1 ASN A 38 9.014 -5.568 -11.069 1.00 0.00 O ATOM 413 ND2 ASN A 38 7.478 -4.828 -12.513 1.00 0.00 N ATOM 0 H ASN A 38 5.868 -3.544 -8.235 1.00 0.00 H new ATOM 0 HA ASN A 38 7.214 -5.999 -8.962 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.175 -4.154 -10.466 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.601 -3.208 -10.089 1.00 0.00 H new ATOM 0 HD21 ASN A 38 7.940 -5.284 -13.300 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.624 -4.292 -12.665 1.00 0.00 H new ATOM 420 N ASP A 39 8.862 -3.516 -7.565 1.00 0.00 N ATOM 421 CA ASP A 39 10.142 -3.124 -6.985 1.00 0.00 C ATOM 422 C ASP A 39 10.469 -3.979 -5.773 1.00 0.00 C ATOM 423 O ASP A 39 11.576 -4.501 -5.644 1.00 0.00 O ATOM 424 CB ASP A 39 10.118 -1.647 -6.583 1.00 0.00 C ATOM 425 CG ASP A 39 11.420 -1.191 -5.948 1.00 0.00 C ATOM 426 OD1 ASP A 39 12.429 -1.072 -6.673 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.433 -0.926 -4.728 1.00 0.00 O ATOM 0 H ASP A 39 8.119 -2.827 -7.446 1.00 0.00 H new ATOM 0 HA ASP A 39 10.914 -3.276 -7.740 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.916 -1.038 -7.464 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.299 -1.478 -5.884 1.00 0.00 H new ATOM 432 N ALA A 40 9.492 -4.136 -4.893 1.00 0.00 N ATOM 433 CA ALA A 40 9.688 -4.903 -3.676 1.00 0.00 C ATOM 434 C ALA A 40 9.446 -6.389 -3.912 1.00 0.00 C ATOM 435 O ALA A 40 9.847 -7.224 -3.114 1.00 0.00 O ATOM 436 CB ALA A 40 8.785 -4.384 -2.567 1.00 0.00 C ATOM 0 H ALA A 40 8.557 -3.742 -5.000 1.00 0.00 H new ATOM 0 HA ALA A 40 10.726 -4.779 -3.367 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.946 -4.971 -1.663 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.018 -3.338 -2.367 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.743 -4.471 -2.876 1.00 0.00 H new ATOM 442 N GLY A 41 8.798 -6.713 -5.023 1.00 0.00 N ATOM 443 CA GLY A 41 8.472 -8.098 -5.311 1.00 0.00 C ATOM 444 C GLY A 41 7.386 -8.615 -4.393 1.00 0.00 C ATOM 445 O GLY A 41 7.478 -9.721 -3.863 1.00 0.00 O ATOM 0 H GLY A 41 8.492 -6.044 -5.729 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.147 -8.188 -6.348 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.365 -8.713 -5.202 1.00 0.00 H new ATOM 449 N VAL A 42 6.358 -7.803 -4.211 1.00 0.00 N ATOM 450 CA VAL A 42 5.302 -8.100 -3.259 1.00 0.00 C ATOM 451 C VAL A 42 3.939 -8.077 -3.927 1.00 0.00 C ATOM 452 O VAL A 42 3.811 -7.773 -5.113 1.00 0.00 O ATOM 453 CB VAL A 42 5.274 -7.071 -2.103 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.589 -7.052 -1.347 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.938 -5.676 -2.626 1.00 0.00 C ATOM 0 H VAL A 42 6.233 -6.925 -4.715 1.00 0.00 H new ATOM 0 HA VAL A 42 5.514 -9.095 -2.867 1.00 0.00 H new ATOM 0 HB VAL A 42 4.492 -7.378 -1.408 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.535 -6.319 -0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.781 -8.039 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.397 -6.784 -2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.924 -4.970 -1.796 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.691 -5.368 -3.352 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.959 -5.693 -3.104 1.00 0.00 H new ATOM 465 N ARG A 43 2.926 -8.398 -3.148 1.00 0.00 N ATOM 466 CA ARG A 43 1.556 -8.214 -3.570 1.00 0.00 C ATOM 467 C ARG A 43 0.851 -7.285 -2.604 1.00 0.00 C ATOM 468 O ARG A 43 0.926 -7.475 -1.389 1.00 0.00 O ATOM 469 CB ARG A 43 0.813 -9.549 -3.642 1.00 0.00 C ATOM 470 CG ARG A 43 -0.694 -9.397 -3.824 1.00 0.00 C ATOM 471 CD ARG A 43 -1.354 -10.729 -4.140 1.00 0.00 C ATOM 472 NE ARG A 43 -1.034 -11.756 -3.149 1.00 0.00 N ATOM 473 CZ ARG A 43 -1.676 -12.919 -3.053 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.671 -13.205 -3.887 1.00 0.00 N ATOM 475 NH2 ARG A 43 -1.312 -13.799 -2.130 1.00 0.00 N ATOM 0 H ARG A 43 3.029 -8.791 -2.212 1.00 0.00 H new ATOM 0 HA ARG A 43 1.560 -7.777 -4.568 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.214 -10.135 -4.469 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.006 -10.113 -2.729 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.131 -8.979 -2.917 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.895 -8.690 -4.629 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.435 -10.595 -4.185 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.033 -11.066 -5.126 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.275 -11.571 -2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.945 -12.533 -4.603 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.160 -14.097 -3.810 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.542 -13.584 -1.496 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.802 -14.690 -2.054 1.00 0.00 H new ATOM 489 N ILE A 44 0.189 -6.275 -3.144 1.00 0.00 N ATOM 490 CA ILE A 44 -0.566 -5.337 -2.336 1.00 0.00 C ATOM 491 C ILE A 44 -2.010 -5.298 -2.812 1.00 0.00 C ATOM 492 O ILE A 44 -2.310 -4.770 -3.885 1.00 0.00 O ATOM 493 CB ILE A 44 0.039 -3.919 -2.425 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.510 -3.930 -1.999 1.00 0.00 C ATOM 495 CG2 ILE A 44 -0.752 -2.949 -1.563 1.00 0.00 C ATOM 496 CD1 ILE A 44 2.286 -2.727 -2.484 1.00 0.00 C ATOM 0 H ILE A 44 0.161 -6.085 -4.146 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.525 -5.669 -1.299 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.016 -3.589 -3.462 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.565 -3.974 -0.911 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.983 -4.835 -2.379 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.312 -1.954 -1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.786 -2.915 -1.908 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.726 -3.281 -0.525 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.320 -2.800 -2.146 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.262 -2.693 -3.573 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.837 -1.818 -2.083 1.00 0.00 H new ATOM 508 N GLN A 45 -2.897 -5.866 -2.022 1.00 0.00 N ATOM 509 CA GLN A 45 -4.315 -5.836 -2.331 1.00 0.00 C ATOM 510 C GLN A 45 -5.087 -5.293 -1.149 1.00 0.00 C ATOM 511 O GLN A 45 -4.785 -5.616 -0.005 1.00 0.00 O ATOM 512 CB GLN A 45 -4.840 -7.224 -2.694 1.00 0.00 C ATOM 513 CG GLN A 45 -4.370 -7.727 -4.046 1.00 0.00 C ATOM 514 CD GLN A 45 -5.128 -8.959 -4.493 1.00 0.00 C ATOM 515 OE1 GLN A 45 -4.731 -10.089 -4.205 1.00 0.00 O ATOM 516 NE2 GLN A 45 -6.233 -8.748 -5.188 1.00 0.00 N ATOM 0 H GLN A 45 -2.662 -6.356 -1.159 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.455 -5.185 -3.194 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.528 -7.932 -1.926 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.930 -7.203 -2.684 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.493 -6.938 -4.788 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.305 -7.956 -3.997 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.525 -7.795 -5.404 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.793 -9.538 -5.508 1.00 0.00 H new ATOM 525 N PHE A 46 -6.075 -4.469 -1.426 1.00 0.00 N ATOM 526 CA PHE A 46 -6.865 -3.849 -0.379 1.00 0.00 C ATOM 527 C PHE A 46 -7.972 -4.781 0.070 1.00 0.00 C ATOM 528 O PHE A 46 -8.662 -5.386 -0.757 1.00 0.00 O ATOM 529 CB PHE A 46 -7.463 -2.535 -0.875 1.00 0.00 C ATOM 530 CG PHE A 46 -6.440 -1.590 -1.428 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.772 -0.699 -0.603 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.142 -1.598 -2.779 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.823 0.165 -1.120 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.198 -0.740 -3.300 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.538 0.144 -2.470 1.00 0.00 C ATOM 0 H PHE A 46 -6.353 -4.211 -2.373 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.212 -3.644 0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.204 -2.749 -1.645 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.989 -2.050 -0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.994 -0.679 0.454 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.656 -2.286 -3.434 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.306 0.854 -0.468 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.975 -0.759 -4.356 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.799 0.819 -2.877 1.00 0.00 H new ATOM 545 N LYS A 47 -8.119 -4.918 1.376 1.00 0.00 N ATOM 546 CA LYS A 47 -9.189 -5.718 1.934 1.00 0.00 C ATOM 547 C LYS A 47 -10.521 -5.008 1.751 1.00 0.00 C ATOM 548 O LYS A 47 -10.605 -3.782 1.854 1.00 0.00 O ATOM 549 CB LYS A 47 -8.952 -5.980 3.422 1.00 0.00 C ATOM 550 CG LYS A 47 -7.666 -6.731 3.727 1.00 0.00 C ATOM 551 CD LYS A 47 -7.563 -7.096 5.202 1.00 0.00 C ATOM 552 CE LYS A 47 -8.563 -8.177 5.578 1.00 0.00 C ATOM 553 NZ LYS A 47 -8.536 -8.483 7.033 1.00 0.00 N ATOM 0 H LYS A 47 -7.509 -4.484 2.069 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.209 -6.673 1.408 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.936 -5.026 3.949 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.794 -6.548 3.818 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.622 -7.638 3.124 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.811 -6.118 3.443 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.553 -7.440 5.423 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.738 -6.209 5.811 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.566 -7.857 5.294 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.345 -9.084 5.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.233 -9.225 7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.587 -8.813 7.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.769 -7.625 7.573 1.00 0.00 H new ATOM 650 N GLU A 55 -10.339 4.257 6.598 1.00 0.00 N ATOM 651 CA GLU A 55 -9.038 3.898 6.059 1.00 0.00 C ATOM 652 C GLU A 55 -9.074 2.450 5.605 1.00 0.00 C ATOM 653 O GLU A 55 -9.720 1.611 6.239 1.00 0.00 O ATOM 654 CB GLU A 55 -7.925 4.070 7.102 1.00 0.00 C ATOM 655 CG GLU A 55 -7.652 5.510 7.512 1.00 0.00 C ATOM 656 CD GLU A 55 -8.755 6.106 8.360 1.00 0.00 C ATOM 657 OE1 GLU A 55 -9.010 5.583 9.466 1.00 0.00 O ATOM 658 OE2 GLU A 55 -9.368 7.098 7.926 1.00 0.00 O ATOM 0 HA GLU A 55 -8.822 4.561 5.221 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.188 3.497 7.991 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.005 3.639 6.706 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.714 5.552 8.065 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.522 6.118 6.617 1.00 0.00 H new ATOM 665 N LYS A 56 -8.386 2.158 4.520 1.00 0.00 N ATOM 666 CA LYS A 56 -8.352 0.812 3.987 1.00 0.00 C ATOM 667 C LYS A 56 -7.205 0.031 4.585 1.00 0.00 C ATOM 668 O LYS A 56 -6.280 0.604 5.148 1.00 0.00 O ATOM 669 CB LYS A 56 -8.209 0.838 2.468 1.00 0.00 C ATOM 670 CG LYS A 56 -9.370 1.504 1.751 1.00 0.00 C ATOM 671 CD LYS A 56 -9.533 0.955 0.345 1.00 0.00 C ATOM 672 CE LYS A 56 -10.013 -0.493 0.371 1.00 0.00 C ATOM 673 NZ LYS A 56 -11.223 -0.674 1.220 1.00 0.00 N ATOM 0 H LYS A 56 -7.841 2.837 3.989 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.291 0.325 4.249 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.288 1.359 2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.109 -0.185 2.105 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.289 1.345 2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.205 2.581 1.707 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.246 1.567 -0.207 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.582 1.016 -0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -10.234 -0.818 -0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -9.212 -1.132 0.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.658 -1.595 1.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.952 -0.638 2.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.905 0.085 1.018 1.00 0.00 H new ATOM 687 N ILE A 57 -7.273 -1.278 4.478 1.00 0.00 N ATOM 688 CA ILE A 57 -6.162 -2.113 4.882 1.00 0.00 C ATOM 689 C ILE A 57 -5.475 -2.696 3.660 1.00 0.00 C ATOM 690 O ILE A 57 -6.007 -3.593 2.995 1.00 0.00 O ATOM 691 CB ILE A 57 -6.587 -3.250 5.825 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.133 -2.672 7.133 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.411 -4.173 6.098 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.179 -1.720 7.828 1.00 0.00 C ATOM 0 H ILE A 57 -8.081 -1.785 4.117 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.471 -1.474 5.432 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.376 -3.830 5.346 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -8.067 -2.149 6.926 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.370 -3.492 7.810 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.725 -4.974 6.767 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -5.059 -4.601 5.159 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.604 -3.607 6.564 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.637 -1.352 8.747 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.253 -2.243 8.068 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.960 -0.879 7.170 1.00 0.00 H new ATOM 706 N ALA A 58 -4.311 -2.159 3.349 1.00 0.00 N ATOM 707 CA ALA A 58 -3.485 -2.702 2.296 1.00 0.00 C ATOM 708 C ALA A 58 -2.870 -4.002 2.789 1.00 0.00 C ATOM 709 O ALA A 58 -2.297 -4.041 3.878 1.00 0.00 O ATOM 710 CB ALA A 58 -2.406 -1.707 1.902 1.00 0.00 C ATOM 0 H ALA A 58 -3.917 -1.342 3.816 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.090 -2.898 1.411 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.792 -2.131 1.108 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.871 -0.787 1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.780 -1.488 2.767 1.00 0.00 H new ATOM 716 N HIS A 59 -3.012 -5.075 2.034 1.00 0.00 N ATOM 717 CA HIS A 59 -2.486 -6.348 2.474 1.00 0.00 C ATOM 718 C HIS A 59 -1.209 -6.656 1.713 1.00 0.00 C ATOM 719 O HIS A 59 -1.250 -7.062 0.550 1.00 0.00 O ATOM 720 CB HIS A 59 -3.525 -7.459 2.277 1.00 0.00 C ATOM 721 CG HIS A 59 -3.263 -8.693 3.087 1.00 0.00 C ATOM 722 ND1 HIS A 59 -4.215 -9.661 3.307 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.147 -9.121 3.726 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.702 -10.624 4.044 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.446 -10.324 4.311 1.00 0.00 N ATOM 0 H HIS A 59 -3.480 -5.090 1.128 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.258 -6.295 3.539 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.510 -7.070 2.535 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.556 -7.730 1.222 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.197 -8.609 3.767 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -4.223 -11.511 4.374 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.803 -10.893 4.862 1.00 0.00 H new ATOM 734 N ILE A 60 -0.085 -6.442 2.374 1.00 0.00 N ATOM 735 CA ILE A 60 1.217 -6.677 1.776 1.00 0.00 C ATOM 736 C ILE A 60 1.657 -8.094 2.089 1.00 0.00 C ATOM 737 O ILE A 60 1.591 -8.521 3.243 1.00 0.00 O ATOM 738 CB ILE A 60 2.262 -5.684 2.313 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.732 -4.250 2.207 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.567 -5.835 1.551 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.642 -3.220 2.836 1.00 0.00 C ATOM 0 H ILE A 60 -0.049 -6.102 3.335 1.00 0.00 H new ATOM 0 HA ILE A 60 1.136 -6.535 0.698 1.00 0.00 H new ATOM 0 HB ILE A 60 2.451 -5.902 3.364 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.588 -4.002 1.155 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.753 -4.197 2.684 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.299 -5.127 1.940 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.944 -6.851 1.673 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.396 -5.636 0.493 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.203 -2.229 2.723 1.00 0.00 H new ATOM 0 HD12 ILE A 60 2.766 -3.443 3.896 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.614 -3.244 2.344 1.00 0.00 H new ATOM 753 N MET A 61 2.110 -8.821 1.081 1.00 0.00 N ATOM 754 CA MET A 61 2.324 -10.250 1.239 1.00 0.00 C ATOM 755 C MET A 61 3.548 -10.740 0.488 1.00 0.00 C ATOM 756 O MET A 61 4.093 -10.043 -0.370 1.00 0.00 O ATOM 757 CB MET A 61 1.088 -11.022 0.786 1.00 0.00 C ATOM 758 CG MET A 61 -0.066 -10.915 1.765 1.00 0.00 C ATOM 759 SD MET A 61 -1.564 -11.720 1.173 1.00 0.00 S ATOM 760 CE MET A 61 -2.009 -10.627 -0.173 1.00 0.00 C ATOM 0 H MET A 61 2.334 -8.452 0.157 1.00 0.00 H new ATOM 0 HA MET A 61 2.501 -10.432 2.299 1.00 0.00 H new ATOM 0 HB2 MET A 61 0.769 -10.648 -0.187 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.350 -12.072 0.654 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.228 -11.360 2.716 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.277 -9.863 1.957 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.870 -11.035 -0.703 1.00 0.00 H new ATOM 0 HE2 MET A 61 -2.260 -9.644 0.225 1.00 0.00 H new ATOM 0 HE3 MET A 61 -1.168 -10.536 -0.861 1.00 0.00 H new ATOM 770 N GLY A 62 3.948 -11.962 0.816 1.00 0.00 N ATOM 771 CA GLY A 62 5.165 -12.532 0.295 1.00 0.00 C ATOM 772 C GLY A 62 6.086 -12.922 1.432 1.00 0.00 C ATOM 773 O GLY A 62 5.704 -13.714 2.296 1.00 0.00 O ATOM 0 H GLY A 62 3.435 -12.576 1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.935 -13.407 -0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.663 -11.813 -0.356 1.00 0.00 H new ATOM 777 N PRO A 63 7.303 -12.380 1.463 1.00 0.00 N ATOM 778 CA PRO A 63 8.215 -12.534 2.594 1.00 0.00 C ATOM 779 C PRO A 63 7.836 -11.584 3.735 1.00 0.00 C ATOM 780 O PRO A 63 7.621 -10.392 3.519 1.00 0.00 O ATOM 781 CB PRO A 63 9.586 -12.150 2.011 1.00 0.00 C ATOM 782 CG PRO A 63 9.363 -11.919 0.547 1.00 0.00 C ATOM 783 CD PRO A 63 7.908 -11.590 0.393 1.00 0.00 C ATOM 0 HA PRO A 63 8.195 -13.539 3.015 1.00 0.00 H new ATOM 0 HB2 PRO A 63 9.977 -11.254 2.492 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.315 -12.943 2.174 1.00 0.00 H new ATOM 0 HG2 PRO A 63 9.987 -11.104 0.182 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.625 -12.805 -0.031 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.716 -10.524 0.514 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.527 -11.873 -0.588 1.00 0.00 H new ATOM 791 N PRO A 64 7.748 -12.116 4.967 1.00 0.00 N ATOM 792 CA PRO A 64 7.331 -11.347 6.154 1.00 0.00 C ATOM 793 C PRO A 64 8.203 -10.119 6.410 1.00 0.00 C ATOM 794 O PRO A 64 7.711 -9.073 6.833 1.00 0.00 O ATOM 795 CB PRO A 64 7.478 -12.350 7.303 1.00 0.00 C ATOM 796 CG PRO A 64 7.407 -13.688 6.654 1.00 0.00 C ATOM 797 CD PRO A 64 8.026 -13.523 5.295 1.00 0.00 C ATOM 0 HA PRO A 64 6.322 -10.952 6.035 1.00 0.00 H new ATOM 0 HB2 PRO A 64 8.424 -12.215 7.827 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.685 -12.226 8.040 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.944 -14.434 7.239 1.00 0.00 H new ATOM 0 HG3 PRO A 64 6.375 -14.028 6.574 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.096 -13.728 5.313 1.00 0.00 H new ATOM 0 HD3 PRO A 64 7.583 -14.201 4.566 1.00 0.00 H new ATOM 805 N ASP A 65 9.499 -10.253 6.153 1.00 0.00 N ATOM 806 CA ASP A 65 10.432 -9.137 6.298 1.00 0.00 C ATOM 807 C ASP A 65 10.271 -8.165 5.137 1.00 0.00 C ATOM 808 O ASP A 65 10.434 -6.953 5.290 1.00 0.00 O ATOM 809 CB ASP A 65 11.880 -9.643 6.359 1.00 0.00 C ATOM 810 CG ASP A 65 12.265 -10.459 5.140 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.735 -9.872 4.139 1.00 0.00 O ATOM 812 OD2 ASP A 65 12.090 -11.698 5.175 1.00 0.00 O ATOM 0 H ASP A 65 9.930 -11.124 5.843 1.00 0.00 H new ATOM 0 HA ASP A 65 10.206 -8.621 7.231 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.555 -8.792 6.450 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.011 -10.251 7.254 1.00 0.00 H new ATOM 817 N ARG A 66 9.930 -8.714 3.983 1.00 0.00 N ATOM 818 CA ARG A 66 9.722 -7.930 2.780 1.00 0.00 C ATOM 819 C ARG A 66 8.510 -7.028 2.939 1.00 0.00 C ATOM 820 O ARG A 66 8.509 -5.883 2.479 1.00 0.00 O ATOM 821 CB ARG A 66 9.520 -8.869 1.601 1.00 0.00 C ATOM 822 CG ARG A 66 9.227 -8.172 0.293 1.00 0.00 C ATOM 823 CD ARG A 66 10.451 -7.446 -0.225 1.00 0.00 C ATOM 824 NE ARG A 66 11.305 -8.327 -1.023 1.00 0.00 N ATOM 825 CZ ARG A 66 12.633 -8.235 -1.083 1.00 0.00 C ATOM 826 NH1 ARG A 66 13.287 -7.475 -0.214 1.00 0.00 N ATOM 827 NH2 ARG A 66 13.312 -8.944 -1.976 1.00 0.00 N ATOM 0 H ARG A 66 9.790 -9.716 3.855 1.00 0.00 H new ATOM 0 HA ARG A 66 10.596 -7.303 2.604 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.415 -9.480 1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.698 -9.548 1.829 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.894 -8.902 -0.445 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.411 -7.463 0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.140 -6.594 -0.830 1.00 0.00 H new ATOM 0 HD3 ARG A 66 11.021 -7.049 0.615 1.00 0.00 H new ATOM 0 HE ARG A 66 10.853 -9.060 -1.570 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.773 -6.960 0.501 1.00 0.00 H new ATOM 0 HH12 ARG A 66 14.304 -7.406 -0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 66 12.817 -9.562 -2.619 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.328 -8.871 -2.019 1.00 0.00 H new ATOM 841 N CYS A 67 7.485 -7.556 3.595 1.00 0.00 N ATOM 842 CA CYS A 67 6.267 -6.810 3.864 1.00 0.00 C ATOM 843 C CYS A 67 6.569 -5.495 4.571 1.00 0.00 C ATOM 844 O CYS A 67 5.971 -4.474 4.252 1.00 0.00 O ATOM 845 CB CYS A 67 5.306 -7.645 4.706 1.00 0.00 C ATOM 846 SG CYS A 67 4.700 -9.134 3.881 1.00 0.00 S ATOM 0 H CYS A 67 7.476 -8.511 3.954 1.00 0.00 H new ATOM 0 HA CYS A 67 5.798 -6.583 2.907 1.00 0.00 H new ATOM 0 HB2 CYS A 67 5.807 -7.934 5.630 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.454 -7.026 4.986 1.00 0.00 H new ATOM 0 HG CYS A 67 5.704 -9.903 3.581 1.00 0.00 H new ATOM 852 N GLU A 68 7.510 -5.515 5.512 1.00 0.00 N ATOM 853 CA GLU A 68 7.860 -4.308 6.250 1.00 0.00 C ATOM 854 C GLU A 68 8.500 -3.273 5.329 1.00 0.00 C ATOM 855 O GLU A 68 8.200 -2.086 5.421 1.00 0.00 O ATOM 856 CB GLU A 68 8.779 -4.620 7.435 1.00 0.00 C ATOM 857 CG GLU A 68 8.125 -5.504 8.484 1.00 0.00 C ATOM 858 CD GLU A 68 8.789 -5.393 9.840 1.00 0.00 C ATOM 859 OE1 GLU A 68 8.370 -4.530 10.640 1.00 0.00 O ATOM 860 OE2 GLU A 68 9.728 -6.166 10.115 1.00 0.00 O ATOM 0 H GLU A 68 8.038 -6.346 5.778 1.00 0.00 H new ATOM 0 HA GLU A 68 6.936 -3.889 6.649 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.681 -5.110 7.068 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.091 -3.685 7.900 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.073 -5.234 8.576 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.159 -6.541 8.151 1.00 0.00 H new ATOM 867 N HIS A 69 9.359 -3.718 4.416 1.00 0.00 N ATOM 868 CA HIS A 69 9.967 -2.796 3.456 1.00 0.00 C ATOM 869 C HIS A 69 8.907 -2.247 2.511 1.00 0.00 C ATOM 870 O HIS A 69 8.890 -1.056 2.207 1.00 0.00 O ATOM 871 CB HIS A 69 11.084 -3.468 2.645 1.00 0.00 C ATOM 872 CG HIS A 69 11.688 -2.562 1.603 1.00 0.00 C ATOM 873 ND1 HIS A 69 11.943 -2.962 0.309 1.00 0.00 N ATOM 874 CD2 HIS A 69 12.059 -1.259 1.667 1.00 0.00 C ATOM 875 CE1 HIS A 69 12.435 -1.945 -0.376 1.00 0.00 C ATOM 876 NE2 HIS A 69 12.516 -0.900 0.423 1.00 0.00 N ATOM 0 H HIS A 69 9.647 -4.692 4.319 1.00 0.00 H new ATOM 0 HA HIS A 69 10.411 -1.979 4.025 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.868 -3.802 3.325 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.685 -4.357 2.157 1.00 0.00 H new ATOM 0 HD2 HIS A 69 12.005 -0.621 2.537 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.723 -1.966 -1.417 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.861 0.023 0.161 1.00 0.00 H new ATOM 885 N ALA A 70 8.028 -3.126 2.049 1.00 0.00 N ATOM 886 CA ALA A 70 6.965 -2.735 1.137 1.00 0.00 C ATOM 887 C ALA A 70 5.999 -1.768 1.821 1.00 0.00 C ATOM 888 O ALA A 70 5.474 -0.852 1.189 1.00 0.00 O ATOM 889 CB ALA A 70 6.239 -3.966 0.624 1.00 0.00 C ATOM 0 H ALA A 70 8.031 -4.117 2.292 1.00 0.00 H new ATOM 0 HA ALA A 70 7.404 -2.218 0.284 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.445 -3.662 -0.058 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.943 -4.610 0.097 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.807 -4.510 1.464 1.00 0.00 H new ATOM 895 N ALA A 71 5.796 -1.972 3.122 1.00 0.00 N ATOM 896 CA ALA A 71 4.984 -1.078 3.928 1.00 0.00 C ATOM 897 C ALA A 71 5.595 0.302 3.922 1.00 0.00 C ATOM 898 O ALA A 71 4.905 1.305 3.764 1.00 0.00 O ATOM 899 CB ALA A 71 4.883 -1.586 5.358 1.00 0.00 C ATOM 0 H ALA A 71 6.190 -2.758 3.639 1.00 0.00 H new ATOM 0 HA ALA A 71 3.981 -1.039 3.502 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.270 -0.902 5.945 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.426 -2.576 5.361 1.00 0.00 H new ATOM 0 HB3 ALA A 71 5.880 -1.645 5.794 1.00 0.00 H new ATOM 905 N ARG A 72 6.912 0.330 4.079 1.00 0.00 N ATOM 906 CA ARG A 72 7.661 1.562 4.116 1.00 0.00 C ATOM 907 C ARG A 72 7.589 2.290 2.785 1.00 0.00 C ATOM 908 O ARG A 72 7.551 3.508 2.751 1.00 0.00 O ATOM 909 CB ARG A 72 9.109 1.272 4.494 1.00 0.00 C ATOM 910 CG ARG A 72 9.256 0.736 5.905 1.00 0.00 C ATOM 911 CD ARG A 72 10.633 0.146 6.148 1.00 0.00 C ATOM 912 NE ARG A 72 11.696 1.149 6.104 1.00 0.00 N ATOM 913 CZ ARG A 72 12.850 1.021 6.755 1.00 0.00 C ATOM 914 NH1 ARG A 72 13.069 -0.041 7.521 1.00 0.00 N ATOM 915 NH2 ARG A 72 13.776 1.965 6.658 1.00 0.00 N ATOM 0 H ARG A 72 7.485 -0.507 4.184 1.00 0.00 H new ATOM 0 HA ARG A 72 7.219 2.213 4.870 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.525 0.550 3.791 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.695 2.186 4.395 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.075 1.540 6.619 1.00 0.00 H new ATOM 0 HG3 ARG A 72 8.498 -0.027 6.084 1.00 0.00 H new ATOM 0 HD2 ARG A 72 10.645 -0.347 7.120 1.00 0.00 H new ATOM 0 HD3 ARG A 72 10.832 -0.621 5.399 1.00 0.00 H new ATOM 0 HE ARG A 72 11.546 1.990 5.546 1.00 0.00 H new ATOM 0 HH11 ARG A 72 12.352 -0.761 7.612 1.00 0.00 H new ATOM 0 HH12 ARG A 72 13.954 -0.137 8.019 1.00 0.00 H new ATOM 0 HH21 ARG A 72 13.605 2.791 6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 72 14.660 1.866 7.157 1.00 0.00 H new ATOM 929 N ILE A 73 7.562 1.539 1.689 1.00 0.00 N ATOM 930 CA ILE A 73 7.432 2.137 0.364 1.00 0.00 C ATOM 931 C ILE A 73 6.100 2.880 0.248 1.00 0.00 C ATOM 932 O ILE A 73 6.056 4.048 -0.142 1.00 0.00 O ATOM 933 CB ILE A 73 7.521 1.074 -0.757 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.846 0.309 -0.681 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.375 1.730 -2.120 1.00 0.00 C ATOM 936 CD1 ILE A 73 8.984 -0.778 -1.730 1.00 0.00 C ATOM 0 H ILE A 73 7.628 0.521 1.691 1.00 0.00 H new ATOM 0 HA ILE A 73 8.260 2.835 0.241 1.00 0.00 H new ATOM 0 HB ILE A 73 6.706 0.364 -0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.669 1.015 -0.791 1.00 0.00 H new ATOM 0 HG13 ILE A 73 8.940 -0.139 0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.440 0.970 -2.898 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.409 2.231 -2.181 1.00 0.00 H new ATOM 0 HG23 ILE A 73 8.172 2.461 -2.259 1.00 0.00 H new ATOM 0 HD11 ILE A 73 9.947 -1.276 -1.614 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.182 -1.506 -1.607 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.922 -0.335 -2.724 1.00 0.00 H new ATOM 948 N ILE A 74 5.024 2.197 0.615 1.00 0.00 N ATOM 949 CA ILE A 74 3.681 2.763 0.540 1.00 0.00 C ATOM 950 C ILE A 74 3.519 3.918 1.526 1.00 0.00 C ATOM 951 O ILE A 74 3.021 4.988 1.178 1.00 0.00 O ATOM 952 CB ILE A 74 2.617 1.685 0.843 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.767 0.503 -0.115 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.213 2.270 0.751 1.00 0.00 C ATOM 955 CD1 ILE A 74 1.953 -0.704 0.293 1.00 0.00 C ATOM 0 H ILE A 74 5.055 1.242 0.971 1.00 0.00 H new ATOM 0 HA ILE A 74 3.539 3.137 -0.474 1.00 0.00 H new ATOM 0 HB ILE A 74 2.772 1.329 1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.466 0.814 -1.115 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.818 0.221 -0.172 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.480 1.493 0.968 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.108 3.080 1.473 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.045 2.656 -0.254 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.105 -1.506 -0.429 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.270 -1.040 1.280 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.897 -0.437 0.322 1.00 0.00 H new ATOM 967 N ASN A 75 3.962 3.696 2.751 1.00 0.00 N ATOM 968 CA ASN A 75 3.803 4.670 3.823 1.00 0.00 C ATOM 969 C ASN A 75 4.697 5.897 3.603 1.00 0.00 C ATOM 970 O ASN A 75 4.330 7.013 3.968 1.00 0.00 O ATOM 971 CB ASN A 75 4.111 4.001 5.166 1.00 0.00 C ATOM 972 CG ASN A 75 4.038 4.950 6.348 1.00 0.00 C ATOM 973 OD1 ASN A 75 3.206 5.854 6.387 1.00 0.00 O ATOM 974 ND2 ASN A 75 4.921 4.760 7.314 1.00 0.00 N ATOM 0 H ASN A 75 4.440 2.840 3.033 1.00 0.00 H new ATOM 0 HA ASN A 75 2.772 5.023 3.826 1.00 0.00 H new ATOM 0 HB2 ASN A 75 3.409 3.182 5.324 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.108 3.562 5.124 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.927 5.375 8.128 1.00 0.00 H new ATOM 0 HD22 ASN A 75 5.596 3.998 7.245 1.00 0.00 H new ATOM 981 N ASP A 76 5.864 5.694 2.994 1.00 0.00 N ATOM 982 CA ASP A 76 6.762 6.806 2.669 1.00 0.00 C ATOM 983 C ASP A 76 6.132 7.687 1.600 1.00 0.00 C ATOM 984 O ASP A 76 6.308 8.906 1.593 1.00 0.00 O ATOM 985 CB ASP A 76 8.124 6.287 2.195 1.00 0.00 C ATOM 986 CG ASP A 76 9.115 7.396 1.904 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.442 8.169 2.831 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.594 7.485 0.756 1.00 0.00 O ATOM 0 H ASP A 76 6.211 4.776 2.716 1.00 0.00 H new ATOM 0 HA ASP A 76 6.920 7.398 3.571 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.540 5.627 2.957 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.985 5.687 1.295 1.00 0.00 H new ATOM 993 N LEU A 77 5.383 7.059 0.702 1.00 0.00 N ATOM 994 CA LEU A 77 4.618 7.782 -0.303 1.00 0.00 C ATOM 995 C LEU A 77 3.556 8.634 0.391 1.00 0.00 C ATOM 996 O LEU A 77 3.372 9.808 0.068 1.00 0.00 O ATOM 997 CB LEU A 77 3.982 6.783 -1.289 1.00 0.00 C ATOM 998 CG LEU A 77 3.305 7.382 -2.534 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.194 6.328 -3.623 1.00 0.00 C ATOM 1000 CD2 LEU A 77 1.920 7.920 -2.207 1.00 0.00 C ATOM 0 H LEU A 77 5.290 6.045 0.650 1.00 0.00 H new ATOM 0 HA LEU A 77 5.273 8.443 -0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.757 6.092 -1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.241 6.195 -0.748 1.00 0.00 H new ATOM 0 HG LEU A 77 3.922 8.210 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.714 6.761 -4.501 1.00 0.00 H new ATOM 0 HD12 LEU A 77 4.190 5.976 -3.891 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.599 5.490 -3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.469 8.336 -3.108 1.00 0.00 H new ATOM 0 HD22 LEU A 77 1.295 7.111 -1.829 1.00 0.00 H new ATOM 0 HD23 LEU A 77 2.002 8.699 -1.449 1.00 0.00 H new ATOM 1012 N LEU A 78 2.877 8.035 1.366 1.00 0.00 N ATOM 1013 CA LEU A 78 1.862 8.736 2.146 1.00 0.00 C ATOM 1014 C LEU A 78 2.483 9.906 2.903 1.00 0.00 C ATOM 1015 O LEU A 78 1.902 10.990 2.983 1.00 0.00 O ATOM 1016 CB LEU A 78 1.196 7.775 3.137 1.00 0.00 C ATOM 1017 CG LEU A 78 0.605 6.504 2.524 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.013 5.631 3.603 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.422 6.850 1.462 1.00 0.00 C ATOM 0 H LEU A 78 3.013 7.061 1.635 1.00 0.00 H new ATOM 0 HA LEU A 78 1.108 9.120 1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.932 7.487 3.888 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.402 8.310 3.657 1.00 0.00 H new ATOM 0 HG LEU A 78 1.411 5.944 2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.429 4.731 3.149 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.752 5.352 4.328 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.806 6.183 4.107 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.830 5.933 1.038 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.227 7.432 1.910 1.00 0.00 H new ATOM 0 HD23 LEU A 78 0.053 7.434 0.673 1.00 0.00 H new