USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 382 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 1 MET N :NH3+ -111:sc= 0.996 (180deg=0.2) USER MOD Set 1.2: A 22 THR OG1 : rot 41:sc= -0.555 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.363 K(o=0.36,f=-5.3!) USER MOD Single : A 4 THR OG1 : rot -62:sc= 0.518 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.137 X(o=-0.14,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.265 6.676 -3.569 1.00 0.00 N ATOM 2 CA MET A 1 3.731 5.713 -4.572 1.00 0.00 C ATOM 3 C MET A 1 3.832 4.272 -4.067 1.00 0.00 C ATOM 4 O MET A 1 2.834 3.553 -4.015 1.00 0.00 O ATOM 5 CB MET A 1 4.519 5.885 -5.878 1.00 0.00 C ATOM 6 CG MET A 1 4.057 4.973 -7.004 1.00 0.00 C ATOM 7 SD MET A 1 5.270 4.843 -8.333 1.00 0.00 S ATOM 8 CE MET A 1 5.037 3.140 -8.838 1.00 0.00 C ATOM 0 H1 MET A 1 3.483 7.240 -3.178 1.00 0.00 H new ATOM 0 H2 MET A 1 4.733 6.154 -2.801 1.00 0.00 H new ATOM 0 H3 MET A 1 4.952 7.308 -4.026 1.00 0.00 H new ATOM 0 HA MET A 1 2.675 5.919 -4.744 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.436 6.921 -6.206 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.574 5.696 -5.681 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.855 3.980 -6.603 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.118 5.350 -7.410 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.719 2.906 -9.656 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.241 2.479 -7.995 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.009 2.997 -9.171 1.00 0.00 H new ATOM 20 N ASN A 2 5.042 3.860 -3.696 1.00 0.00 N ATOM 21 CA ASN A 2 5.284 2.510 -3.196 1.00 0.00 C ATOM 22 C ASN A 2 5.693 2.538 -1.726 1.00 0.00 C ATOM 23 O ASN A 2 6.616 3.260 -1.342 1.00 0.00 O ATOM 24 CB ASN A 2 6.366 1.809 -4.028 1.00 0.00 C ATOM 25 CG ASN A 2 7.681 2.577 -4.071 1.00 0.00 C ATOM 26 OD1 ASN A 2 7.695 3.806 -4.168 1.00 0.00 O ATOM 27 ND2 ASN A 2 8.796 1.856 -4.005 1.00 0.00 N ATOM 0 H ASN A 2 5.875 4.447 -3.733 1.00 0.00 H new ATOM 0 HA ASN A 2 4.353 1.950 -3.286 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.546 0.816 -3.616 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.000 1.670 -5.045 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.705 2.318 -4.034 1.00 0.00 H new ATOM 0 HD22 ASN A 2 8.743 0.841 -3.925 1.00 0.00 H new ATOM 34 N VAL A 3 5.001 1.745 -0.911 1.00 0.00 N ATOM 35 CA VAL A 3 5.287 1.668 0.518 1.00 0.00 C ATOM 36 C VAL A 3 5.676 0.250 0.918 1.00 0.00 C ATOM 37 O VAL A 3 5.092 -0.724 0.435 1.00 0.00 O ATOM 38 CB VAL A 3 4.088 2.129 1.376 1.00 0.00 C ATOM 39 CG1 VAL A 3 3.847 3.620 1.200 1.00 0.00 C ATOM 40 CG2 VAL A 3 2.832 1.335 1.040 1.00 0.00 C ATOM 0 H VAL A 3 4.236 1.145 -1.218 1.00 0.00 H new ATOM 0 HA VAL A 3 6.122 2.343 0.706 1.00 0.00 H new ATOM 0 HB VAL A 3 4.330 1.940 2.422 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.999 3.926 1.812 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.735 4.171 1.509 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.634 3.833 0.152 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.005 1.682 1.660 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.582 1.477 -0.011 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.009 0.276 1.231 1.00 0.00 H new ATOM 50 N THR A 4 6.665 0.137 1.800 1.00 0.00 N ATOM 51 CA THR A 4 7.123 -1.168 2.260 1.00 0.00 C ATOM 52 C THR A 4 6.115 -1.749 3.243 1.00 0.00 C ATOM 53 O THR A 4 5.915 -1.210 4.335 1.00 0.00 O ATOM 54 CB THR A 4 8.508 -1.058 2.909 1.00 0.00 C ATOM 55 OG1 THR A 4 9.278 -0.038 2.291 1.00 0.00 O ATOM 56 CG2 THR A 4 9.308 -2.341 2.835 1.00 0.00 C ATOM 0 H THR A 4 7.162 0.929 2.208 1.00 0.00 H new ATOM 0 HA THR A 4 7.206 -1.835 1.402 1.00 0.00 H new ATOM 0 HB THR A 4 8.314 -0.826 3.956 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.427 -0.265 1.349 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.277 -2.194 3.312 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.768 -3.137 3.348 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.456 -2.618 1.791 1.00 0.00 H new ATOM 64 N VAL A 5 5.464 -2.836 2.838 1.00 0.00 N ATOM 65 CA VAL A 5 4.456 -3.480 3.671 1.00 0.00 C ATOM 66 C VAL A 5 4.850 -4.910 4.031 1.00 0.00 C ATOM 67 O VAL A 5 5.329 -5.670 3.186 1.00 0.00 O ATOM 68 CB VAL A 5 3.078 -3.489 2.974 1.00 0.00 C ATOM 69 CG1 VAL A 5 2.526 -2.074 2.858 1.00 0.00 C ATOM 70 CG2 VAL A 5 3.165 -4.144 1.601 1.00 0.00 C ATOM 0 H VAL A 5 5.618 -3.289 1.937 1.00 0.00 H new ATOM 0 HA VAL A 5 4.389 -2.896 4.589 1.00 0.00 H new ATOM 0 HB VAL A 5 2.394 -4.077 3.586 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.555 -2.102 2.364 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.415 -1.644 3.853 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.213 -1.462 2.273 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.181 -4.137 1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.868 -3.591 0.978 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.508 -5.173 1.710 1.00 0.00 H new ATOM 80 N GLU A 6 4.636 -5.271 5.294 1.00 0.00 N ATOM 81 CA GLU A 6 4.955 -6.609 5.776 1.00 0.00 C ATOM 82 C GLU A 6 3.746 -7.527 5.628 1.00 0.00 C ATOM 83 O GLU A 6 2.710 -7.309 6.260 1.00 0.00 O ATOM 84 CB GLU A 6 5.403 -6.554 7.238 1.00 0.00 C ATOM 85 CG GLU A 6 5.932 -7.879 7.770 1.00 0.00 C ATOM 86 CD GLU A 6 7.218 -7.722 8.561 1.00 0.00 C ATOM 87 OE1 GLU A 6 7.266 -6.850 9.457 1.00 0.00 O ATOM 88 OE2 GLU A 6 8.177 -8.474 8.288 1.00 0.00 O ATOM 0 H GLU A 6 4.242 -4.652 6.003 1.00 0.00 H new ATOM 0 HA GLU A 6 5.772 -7.009 5.176 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.179 -5.796 7.342 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.562 -6.236 7.854 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.174 -8.340 8.404 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.105 -8.558 6.935 1.00 0.00 H new ATOM 95 N VAL A 7 3.882 -8.549 4.787 1.00 0.00 N ATOM 96 CA VAL A 7 2.800 -9.494 4.554 1.00 0.00 C ATOM 97 C VAL A 7 2.909 -10.698 5.488 1.00 0.00 C ATOM 98 O VAL A 7 3.985 -11.265 5.663 1.00 0.00 O ATOM 99 CB VAL A 7 2.761 -9.967 3.079 1.00 0.00 C ATOM 100 CG1 VAL A 7 4.097 -10.554 2.649 1.00 0.00 C ATOM 101 CG2 VAL A 7 1.639 -10.969 2.862 1.00 0.00 C ATOM 0 H VAL A 7 4.732 -8.742 4.257 1.00 0.00 H new ATOM 0 HA VAL A 7 1.868 -8.970 4.767 1.00 0.00 H new ATOM 0 HB VAL A 7 2.566 -9.093 2.457 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.035 -10.876 1.609 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.876 -9.798 2.749 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.339 -11.409 3.280 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.631 -11.287 1.819 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.796 -11.836 3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.684 -10.504 3.107 1.00 0.00 H new ATOM 111 N VAL A 8 1.784 -11.074 6.092 1.00 0.00 N ATOM 112 CA VAL A 8 1.744 -12.209 7.017 1.00 0.00 C ATOM 113 C VAL A 8 2.218 -13.494 6.333 1.00 0.00 C ATOM 114 O VAL A 8 1.786 -13.810 5.221 1.00 0.00 O ATOM 115 CB VAL A 8 0.324 -12.433 7.583 1.00 0.00 C ATOM 116 CG1 VAL A 8 0.330 -13.507 8.664 1.00 0.00 C ATOM 117 CG2 VAL A 8 -0.252 -11.129 8.123 1.00 0.00 C ATOM 0 H VAL A 8 0.886 -10.610 5.959 1.00 0.00 H new ATOM 0 HA VAL A 8 2.417 -11.967 7.840 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.313 -12.778 6.769 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.682 -13.645 9.045 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.690 -14.446 8.242 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.986 -13.200 9.478 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.252 -11.309 8.517 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.389 -10.750 8.919 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.305 -10.394 7.320 1.00 0.00 H new ATOM 127 N GLY A 9 3.110 -14.226 7.004 1.00 0.00 N ATOM 128 CA GLY A 9 3.634 -15.467 6.451 1.00 0.00 C ATOM 129 C GLY A 9 4.808 -15.236 5.516 1.00 0.00 C ATOM 130 O GLY A 9 5.916 -15.708 5.771 1.00 0.00 O ATOM 0 H GLY A 9 3.479 -13.980 7.923 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.945 -16.121 7.265 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.841 -15.985 5.912 1.00 0.00 H new ATOM 134 N GLU A 10 4.556 -14.501 4.435 1.00 0.00 N ATOM 135 CA GLU A 10 5.582 -14.184 3.444 1.00 0.00 C ATOM 136 C GLU A 10 6.503 -13.069 3.946 1.00 0.00 C ATOM 137 O GLU A 10 6.178 -12.376 4.910 1.00 0.00 O ATOM 138 CB GLU A 10 4.930 -13.772 2.119 1.00 0.00 C ATOM 139 CG GLU A 10 4.366 -14.944 1.322 1.00 0.00 C ATOM 140 CD GLU A 10 5.222 -15.323 0.124 1.00 0.00 C ATOM 141 OE1 GLU A 10 6.458 -15.142 0.185 1.00 0.00 O ATOM 142 OE2 GLU A 10 4.653 -15.806 -0.878 1.00 0.00 O ATOM 0 H GLU A 10 3.639 -14.110 4.222 1.00 0.00 H new ATOM 0 HA GLU A 10 6.184 -15.078 3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.127 -13.064 2.324 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.667 -13.250 1.509 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.269 -15.808 1.979 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.363 -14.691 0.978 1.00 0.00 H new ATOM 149 N GLU A 11 7.658 -12.912 3.295 1.00 0.00 N ATOM 150 CA GLU A 11 8.632 -11.883 3.677 1.00 0.00 C ATOM 151 C GLU A 11 8.047 -10.468 3.501 1.00 0.00 C ATOM 152 O GLU A 11 6.831 -10.279 3.551 1.00 0.00 O ATOM 153 CB GLU A 11 9.917 -12.052 2.855 1.00 0.00 C ATOM 154 CG GLU A 11 9.770 -11.664 1.386 1.00 0.00 C ATOM 155 CD GLU A 11 10.568 -12.553 0.447 1.00 0.00 C ATOM 156 OE1 GLU A 11 11.730 -12.877 0.772 1.00 0.00 O ATOM 157 OE2 GLU A 11 10.030 -12.920 -0.619 1.00 0.00 O ATOM 0 H GLU A 11 7.943 -13.484 2.500 1.00 0.00 H new ATOM 0 HA GLU A 11 8.871 -12.007 4.733 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.705 -11.446 3.303 1.00 0.00 H new ATOM 0 HB3 GLU A 11 10.240 -13.091 2.915 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.717 -11.708 1.109 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.091 -10.630 1.257 1.00 0.00 H new ATOM 164 N THR A 12 8.910 -9.472 3.291 1.00 0.00 N ATOM 165 CA THR A 12 8.450 -8.096 3.115 1.00 0.00 C ATOM 166 C THR A 12 8.403 -7.735 1.633 1.00 0.00 C ATOM 167 O THR A 12 9.351 -7.994 0.889 1.00 0.00 O ATOM 168 CB THR A 12 9.355 -7.112 3.868 1.00 0.00 C ATOM 169 OG1 THR A 12 10.027 -7.753 4.942 1.00 0.00 O ATOM 170 CG2 THR A 12 8.602 -5.932 4.443 1.00 0.00 C ATOM 0 H THR A 12 9.922 -9.592 3.239 1.00 0.00 H new ATOM 0 HA THR A 12 7.444 -8.023 3.529 1.00 0.00 H new ATOM 0 HB THR A 12 10.064 -6.751 3.123 1.00 0.00 H new ATOM 0 HG1 THR A 12 10.598 -7.104 5.404 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.299 -5.274 4.963 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.117 -5.382 3.637 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.848 -6.289 5.144 1.00 0.00 H new ATOM 178 N SER A 13 7.283 -7.148 1.212 1.00 0.00 N ATOM 179 CA SER A 13 7.089 -6.762 -0.183 1.00 0.00 C ATOM 180 C SER A 13 6.614 -5.315 -0.297 1.00 0.00 C ATOM 181 O SER A 13 6.140 -4.725 0.676 1.00 0.00 O ATOM 182 CB SER A 13 6.080 -7.700 -0.855 1.00 0.00 C ATOM 183 OG SER A 13 4.779 -7.542 -0.306 1.00 0.00 O ATOM 0 H SER A 13 6.494 -6.929 1.821 1.00 0.00 H new ATOM 0 HA SER A 13 8.050 -6.844 -0.691 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.051 -7.499 -1.926 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.405 -8.733 -0.733 1.00 0.00 H new ATOM 0 HG SER A 13 4.158 -8.152 -0.756 1.00 0.00 H new ATOM 189 N GLU A 14 6.742 -4.751 -1.495 1.00 0.00 N ATOM 190 CA GLU A 14 6.324 -3.378 -1.746 1.00 0.00 C ATOM 191 C GLU A 14 4.954 -3.356 -2.411 1.00 0.00 C ATOM 192 O GLU A 14 4.760 -3.943 -3.478 1.00 0.00 O ATOM 193 CB GLU A 14 7.353 -2.658 -2.619 1.00 0.00 C ATOM 194 CG GLU A 14 8.781 -2.790 -2.109 1.00 0.00 C ATOM 195 CD GLU A 14 9.354 -1.469 -1.632 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.775 -0.661 -2.487 1.00 0.00 O ATOM 197 OE2 GLU A 14 9.380 -1.241 -0.403 1.00 0.00 O ATOM 0 H GLU A 14 7.133 -5.227 -2.308 1.00 0.00 H new ATOM 0 HA GLU A 14 6.255 -2.856 -0.792 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.299 -3.056 -3.633 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.093 -1.601 -2.677 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.806 -3.509 -1.290 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.411 -3.190 -2.903 1.00 0.00 H new ATOM 204 N VAL A 15 4.005 -2.685 -1.766 1.00 0.00 N ATOM 205 CA VAL A 15 2.642 -2.589 -2.277 1.00 0.00 C ATOM 206 C VAL A 15 2.181 -1.134 -2.319 1.00 0.00 C ATOM 207 O VAL A 15 2.630 -0.308 -1.521 1.00 0.00 O ATOM 208 CB VAL A 15 1.670 -3.425 -1.411 1.00 0.00 C ATOM 209 CG1 VAL A 15 0.219 -3.163 -1.794 1.00 0.00 C ATOM 210 CG2 VAL A 15 1.991 -4.908 -1.526 1.00 0.00 C ATOM 0 H VAL A 15 4.156 -2.197 -0.883 1.00 0.00 H new ATOM 0 HA VAL A 15 2.637 -2.988 -3.291 1.00 0.00 H new ATOM 0 HB VAL A 15 1.803 -3.118 -0.374 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.437 -3.766 -1.167 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.010 -2.107 -1.650 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.065 -3.428 -2.840 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.297 -5.479 -0.910 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.896 -5.221 -2.566 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.011 -5.087 -1.185 1.00 0.00 H new ATOM 220 N ALA A 16 1.283 -0.826 -3.253 1.00 0.00 N ATOM 221 CA ALA A 16 0.765 0.528 -3.395 1.00 0.00 C ATOM 222 C ALA A 16 -0.403 0.766 -2.447 1.00 0.00 C ATOM 223 O ALA A 16 -1.264 -0.100 -2.278 1.00 0.00 O ATOM 224 CB ALA A 16 0.341 0.787 -4.832 1.00 0.00 C ATOM 0 H ALA A 16 0.901 -1.496 -3.920 1.00 0.00 H new ATOM 0 HA ALA A 16 1.562 1.224 -3.135 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.044 1.803 -4.920 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.200 0.665 -5.492 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.438 0.079 -5.115 1.00 0.00 H new ATOM 230 N VAL A 17 -0.427 1.946 -1.834 1.00 0.00 N ATOM 231 CA VAL A 17 -1.500 2.298 -0.900 1.00 0.00 C ATOM 232 C VAL A 17 -2.326 3.478 -1.414 1.00 0.00 C ATOM 233 O VAL A 17 -1.832 4.317 -2.169 1.00 0.00 O ATOM 234 CB VAL A 17 -0.964 2.638 0.511 1.00 0.00 C ATOM 235 CG1 VAL A 17 -0.407 1.400 1.198 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.087 3.737 0.453 1.00 0.00 C ATOM 0 H VAL A 17 0.277 2.672 -1.964 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.134 1.414 -0.828 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.804 3.006 1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.037 1.668 2.188 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.194 0.652 1.295 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.410 0.991 0.604 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.444 3.953 1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.923 3.409 -0.165 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.351 4.637 0.023 1.00 0.00 H new ATOM 246 N ASP A 18 -3.592 3.525 -0.997 1.00 0.00 N ATOM 247 CA ASP A 18 -4.508 4.589 -1.408 1.00 0.00 C ATOM 248 C ASP A 18 -4.247 5.885 -0.640 1.00 0.00 C ATOM 249 O ASP A 18 -4.212 6.966 -1.231 1.00 0.00 O ATOM 250 CB ASP A 18 -5.966 4.148 -1.222 1.00 0.00 C ATOM 251 CG ASP A 18 -6.299 3.759 0.210 1.00 0.00 C ATOM 252 OD1 ASP A 18 -5.648 2.836 0.747 1.00 0.00 O ATOM 253 OD2 ASP A 18 -7.216 4.374 0.793 1.00 0.00 O ATOM 0 H ASP A 18 -4.008 2.835 -0.372 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.329 4.784 -2.465 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.626 4.958 -1.534 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.169 3.301 -1.878 1.00 0.00 H new ATOM 258 N ASP A 19 -4.064 5.772 0.676 1.00 0.00 N ATOM 259 CA ASP A 19 -3.806 6.938 1.526 1.00 0.00 C ATOM 260 C ASP A 19 -2.547 7.701 1.096 1.00 0.00 C ATOM 261 O ASP A 19 -2.391 8.877 1.428 1.00 0.00 O ATOM 262 CB ASP A 19 -3.675 6.508 2.987 1.00 0.00 C ATOM 263 CG ASP A 19 -5.001 6.545 3.725 1.00 0.00 C ATOM 264 OD1 ASP A 19 -5.859 5.681 3.448 1.00 0.00 O ATOM 265 OD2 ASP A 19 -5.178 7.437 4.581 1.00 0.00 O ATOM 0 H ASP A 19 -4.089 4.885 1.178 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.656 7.612 1.415 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.267 5.498 3.030 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.963 7.161 3.492 1.00 0.00 H new ATOM 270 N ASP A 20 -1.648 7.029 0.367 1.00 0.00 N ATOM 271 CA ASP A 20 -0.405 7.650 -0.095 1.00 0.00 C ATOM 272 C ASP A 20 -0.656 8.988 -0.796 1.00 0.00 C ATOM 273 O ASP A 20 0.069 9.957 -0.564 1.00 0.00 O ATOM 274 CB ASP A 20 0.347 6.706 -1.037 1.00 0.00 C ATOM 275 CG ASP A 20 1.828 6.653 -0.724 1.00 0.00 C ATOM 276 OD1 ASP A 20 2.209 5.919 0.211 1.00 0.00 O ATOM 277 OD2 ASP A 20 2.605 7.351 -1.407 1.00 0.00 O ATOM 0 H ASP A 20 -1.760 6.055 0.085 1.00 0.00 H new ATOM 0 HA ASP A 20 0.203 7.845 0.788 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.076 5.704 -0.960 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.206 7.033 -2.067 1.00 0.00 H new ATOM 282 N GLY A 21 -1.678 9.041 -1.657 1.00 0.00 N ATOM 283 CA GLY A 21 -1.982 10.277 -2.369 1.00 0.00 C ATOM 284 C GLY A 21 -1.274 10.403 -3.710 1.00 0.00 C ATOM 285 O GLY A 21 -1.561 11.315 -4.488 1.00 0.00 O ATOM 0 H GLY A 21 -2.295 8.257 -1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.058 10.337 -2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.705 11.124 -1.742 1.00 0.00 H new ATOM 289 N THR A 22 -0.339 9.500 -3.968 1.00 0.00 N ATOM 290 CA THR A 22 0.435 9.507 -5.209 1.00 0.00 C ATOM 291 C THR A 22 -0.288 8.755 -6.329 1.00 0.00 C ATOM 292 O THR A 22 -1.394 8.248 -6.142 1.00 0.00 O ATOM 293 CB THR A 22 1.824 8.897 -4.979 1.00 0.00 C ATOM 294 OG1 THR A 22 1.765 7.845 -4.028 1.00 0.00 O ATOM 295 CG2 THR A 22 2.847 9.907 -4.499 1.00 0.00 C ATOM 0 H THR A 22 -0.093 8.744 -3.329 1.00 0.00 H new ATOM 0 HA THR A 22 0.547 10.546 -5.519 1.00 0.00 H new ATOM 0 HB THR A 22 2.140 8.522 -5.952 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.963 7.305 -4.187 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.807 9.412 -4.356 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.954 10.698 -5.242 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.517 10.339 -3.554 1.00 0.00 H new ATOM 303 N TYR A 23 0.350 8.705 -7.502 1.00 0.00 N ATOM 304 CA TYR A 23 -0.215 8.034 -8.677 1.00 0.00 C ATOM 305 C TYR A 23 -0.569 6.576 -8.376 1.00 0.00 C ATOM 306 O TYR A 23 -1.523 6.040 -8.943 1.00 0.00 O ATOM 307 CB TYR A 23 0.772 8.096 -9.846 1.00 0.00 C ATOM 308 CG TYR A 23 0.882 9.466 -10.479 1.00 0.00 C ATOM 309 CD1 TYR A 23 1.809 10.395 -10.020 1.00 0.00 C ATOM 310 CD2 TYR A 23 0.061 9.829 -11.538 1.00 0.00 C ATOM 311 CE1 TYR A 23 1.913 11.645 -10.598 1.00 0.00 C ATOM 312 CE2 TYR A 23 0.158 11.077 -12.122 1.00 0.00 C ATOM 313 CZ TYR A 23 1.087 11.981 -11.649 1.00 0.00 C ATOM 314 OH TYR A 23 1.189 13.225 -12.230 1.00 0.00 O ATOM 0 H TYR A 23 1.265 9.125 -7.664 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.133 8.557 -8.947 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.757 7.788 -9.495 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.466 7.378 -10.607 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.459 10.135 -9.198 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.666 9.123 -11.912 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.638 12.355 -10.228 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.490 11.344 -12.944 1.00 0.00 H new ATOM 0 HH TYR A 23 0.536 13.301 -12.957 1.00 0.00 H new ATOM 324 N ALA A 24 0.193 5.941 -7.483 1.00 0.00 N ATOM 325 CA ALA A 24 -0.058 4.549 -7.110 1.00 0.00 C ATOM 326 C ALA A 24 -1.494 4.356 -6.612 1.00 0.00 C ATOM 327 O ALA A 24 -2.108 3.321 -6.870 1.00 0.00 O ATOM 328 CB ALA A 24 0.923 4.101 -6.041 1.00 0.00 C ATOM 0 H ALA A 24 0.987 6.368 -7.006 1.00 0.00 H new ATOM 0 HA ALA A 24 0.080 3.938 -8.002 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.722 3.063 -5.775 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.941 4.188 -6.422 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.811 4.730 -5.158 1.00 0.00 H new ATOM 334 N ASP A 25 -2.027 5.359 -5.907 1.00 0.00 N ATOM 335 CA ASP A 25 -3.396 5.295 -5.391 1.00 0.00 C ATOM 336 C ASP A 25 -4.401 5.214 -6.542 1.00 0.00 C ATOM 337 O ASP A 25 -5.332 4.405 -6.510 1.00 0.00 O ATOM 338 CB ASP A 25 -3.686 6.527 -4.523 1.00 0.00 C ATOM 339 CG ASP A 25 -5.147 6.653 -4.110 1.00 0.00 C ATOM 340 OD1 ASP A 25 -5.825 5.614 -3.957 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.612 7.799 -3.939 1.00 0.00 O ATOM 0 H ASP A 25 -1.532 6.222 -5.682 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.497 4.397 -4.781 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.067 6.484 -3.627 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.393 7.423 -5.070 1.00 0.00 H new ATOM 346 N LEU A 26 -4.195 6.048 -7.563 1.00 0.00 N ATOM 347 CA LEU A 26 -5.071 6.067 -8.732 1.00 0.00 C ATOM 348 C LEU A 26 -5.059 4.713 -9.443 1.00 0.00 C ATOM 349 O LEU A 26 -6.115 4.156 -9.744 1.00 0.00 O ATOM 350 CB LEU A 26 -4.641 7.175 -9.704 1.00 0.00 C ATOM 351 CG LEU A 26 -5.757 7.753 -10.585 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.408 6.663 -11.427 1.00 0.00 C ATOM 353 CD2 LEU A 26 -6.798 8.463 -9.730 1.00 0.00 C ATOM 0 H LEU A 26 -3.428 6.719 -7.602 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.086 6.269 -8.391 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.199 7.988 -9.128 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.858 6.782 -10.352 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.311 8.481 -11.263 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.195 7.099 -12.042 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.658 6.203 -12.071 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.838 5.905 -10.772 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.582 8.867 -10.371 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.234 7.755 -9.025 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.324 9.276 -9.180 1.00 0.00 H new ATOM 365 N VAL A 27 -3.858 4.185 -9.698 1.00 0.00 N ATOM 366 CA VAL A 27 -3.718 2.886 -10.367 1.00 0.00 C ATOM 367 C VAL A 27 -4.203 1.747 -9.468 1.00 0.00 C ATOM 368 O VAL A 27 -4.738 0.750 -9.954 1.00 0.00 O ATOM 369 CB VAL A 27 -2.267 2.608 -10.826 1.00 0.00 C ATOM 370 CG1 VAL A 27 -1.866 3.562 -11.941 1.00 0.00 C ATOM 371 CG2 VAL A 27 -1.294 2.705 -9.661 1.00 0.00 C ATOM 0 H VAL A 27 -2.974 4.632 -9.454 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.345 2.933 -11.258 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.227 1.589 -11.212 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.842 3.351 -12.250 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.536 3.431 -12.791 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.932 4.589 -11.582 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.282 2.505 -10.014 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.337 3.707 -9.233 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.564 1.973 -8.900 1.00 0.00 H new ATOM 381 N ARG A 28 -4.023 1.910 -8.153 1.00 0.00 N ATOM 382 CA ARG A 28 -4.456 0.908 -7.181 1.00 0.00 C ATOM 383 C ARG A 28 -5.963 0.659 -7.304 1.00 0.00 C ATOM 384 O ARG A 28 -6.422 -0.478 -7.190 1.00 0.00 O ATOM 385 CB ARG A 28 -4.104 1.366 -5.759 1.00 0.00 C ATOM 386 CG ARG A 28 -4.687 0.489 -4.661 1.00 0.00 C ATOM 387 CD ARG A 28 -5.852 1.177 -3.962 1.00 0.00 C ATOM 388 NE ARG A 28 -5.960 0.797 -2.552 1.00 0.00 N ATOM 389 CZ ARG A 28 -7.048 1.006 -1.802 1.00 0.00 C ATOM 390 NH1 ARG A 28 -8.116 1.613 -2.316 1.00 0.00 N ATOM 391 NH2 ARG A 28 -7.064 0.618 -0.530 1.00 0.00 N ATOM 0 H ARG A 28 -3.579 2.730 -7.739 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.935 -0.027 -7.387 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.019 1.388 -5.654 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.458 2.387 -5.620 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.023 -0.456 -5.088 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.912 0.252 -3.932 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.730 2.258 -4.036 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.780 0.925 -4.475 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.157 0.345 -2.115 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.108 1.922 -3.288 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.942 1.769 -1.738 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.247 0.161 -0.126 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.894 0.778 0.041 1.00 0.00 H new ATOM 405 N ALA A 29 -6.720 1.730 -7.551 1.00 0.00 N ATOM 406 CA ALA A 29 -8.171 1.632 -7.707 1.00 0.00 C ATOM 407 C ALA A 29 -8.552 0.983 -9.037 1.00 0.00 C ATOM 408 O ALA A 29 -9.629 0.399 -9.157 1.00 0.00 O ATOM 409 CB ALA A 29 -8.815 3.007 -7.587 1.00 0.00 C ATOM 0 H ALA A 29 -6.351 2.676 -7.647 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.545 0.994 -6.906 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.895 2.915 -7.706 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.592 3.429 -6.607 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -8.420 3.663 -8.363 1.00 0.00 H new ATOM 415 N VAL A 30 -7.663 1.072 -10.033 1.00 0.00 N ATOM 416 CA VAL A 30 -7.923 0.471 -11.342 1.00 0.00 C ATOM 417 C VAL A 30 -7.615 -1.032 -11.336 1.00 0.00 C ATOM 418 O VAL A 30 -7.757 -1.701 -12.360 1.00 0.00 O ATOM 419 CB VAL A 30 -7.104 1.155 -12.461 1.00 0.00 C ATOM 420 CG1 VAL A 30 -7.616 0.735 -13.832 1.00 0.00 C ATOM 421 CG2 VAL A 30 -7.158 2.667 -12.316 1.00 0.00 C ATOM 0 H VAL A 30 -6.765 1.550 -9.957 1.00 0.00 H new ATOM 0 HA VAL A 30 -8.984 0.619 -11.546 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.066 0.836 -12.367 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.027 1.227 -14.607 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.526 -0.346 -13.939 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.662 1.023 -13.934 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.576 3.130 -13.113 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.193 3.002 -12.381 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.744 2.955 -11.350 1.00 0.00 H new ATOM 431 N ASP A 31 -7.218 -1.566 -10.170 1.00 0.00 N ATOM 432 CA ASP A 31 -6.921 -2.988 -10.029 1.00 0.00 C ATOM 433 C ASP A 31 -5.902 -3.458 -11.074 1.00 0.00 C ATOM 434 O ASP A 31 -6.198 -4.308 -11.915 1.00 0.00 O ATOM 435 CB ASP A 31 -8.222 -3.784 -10.129 1.00 0.00 C ATOM 436 CG ASP A 31 -8.152 -5.115 -9.410 1.00 0.00 C ATOM 437 OD1 ASP A 31 -8.090 -5.115 -8.163 1.00 0.00 O ATOM 438 OD2 ASP A 31 -8.160 -6.160 -10.094 1.00 0.00 O ATOM 0 H ASP A 31 -7.097 -1.027 -9.313 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.469 -3.158 -9.052 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.037 -3.193 -9.711 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.458 -3.955 -11.179 1.00 0.00 H new ATOM 443 N LEU A 32 -4.699 -2.889 -11.013 1.00 0.00 N ATOM 444 CA LEU A 32 -3.630 -3.240 -11.948 1.00 0.00 C ATOM 445 C LEU A 32 -2.308 -3.500 -11.214 1.00 0.00 C ATOM 446 O LEU A 32 -1.230 -3.206 -11.740 1.00 0.00 O ATOM 447 CB LEU A 32 -3.446 -2.119 -12.977 1.00 0.00 C ATOM 448 CG LEU A 32 -3.992 -2.423 -14.373 1.00 0.00 C ATOM 449 CD1 LEU A 32 -5.417 -1.910 -14.512 1.00 0.00 C ATOM 450 CD2 LEU A 32 -3.095 -1.814 -15.442 1.00 0.00 C ATOM 0 H LEU A 32 -4.440 -2.182 -10.325 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.918 -4.159 -12.459 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.933 -1.219 -12.602 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.383 -1.895 -13.061 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.003 -3.504 -14.511 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.789 -2.135 -15.512 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.052 -2.395 -13.771 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.433 -0.832 -14.353 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.499 -2.041 -16.429 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.051 -0.733 -15.307 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.092 -2.232 -15.356 1.00 0.00 H new ATOM 462 N SER A 33 -2.391 -4.051 -10.001 1.00 0.00 N ATOM 463 CA SER A 33 -1.197 -4.345 -9.208 1.00 0.00 C ATOM 464 C SER A 33 -0.772 -5.802 -9.389 1.00 0.00 C ATOM 465 O SER A 33 -1.576 -6.715 -9.190 1.00 0.00 O ATOM 466 CB SER A 33 -1.456 -4.054 -7.724 1.00 0.00 C ATOM 467 OG SER A 33 -2.127 -2.816 -7.551 1.00 0.00 O ATOM 0 H SER A 33 -3.270 -4.302 -9.548 1.00 0.00 H new ATOM 0 HA SER A 33 -0.390 -3.702 -9.559 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.053 -4.857 -7.293 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.509 -4.036 -7.184 1.00 0.00 H new ATOM 0 HG SER A 33 -2.280 -2.658 -6.596 1.00 0.00 H new ATOM 473 N PRO A 34 0.504 -6.042 -9.767 1.00 0.00 N ATOM 474 CA PRO A 34 1.032 -7.400 -9.972 1.00 0.00 C ATOM 475 C PRO A 34 0.815 -8.309 -8.760 1.00 0.00 C ATOM 476 O PRO A 34 0.615 -9.515 -8.911 1.00 0.00 O ATOM 477 CB PRO A 34 2.531 -7.171 -10.208 1.00 0.00 C ATOM 478 CG PRO A 34 2.630 -5.770 -10.704 1.00 0.00 C ATOM 479 CD PRO A 34 1.529 -5.010 -10.019 1.00 0.00 C ATOM 0 HA PRO A 34 0.528 -7.906 -10.795 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.101 -7.306 -9.289 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.929 -7.877 -10.937 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.604 -5.341 -10.470 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.516 -5.731 -11.787 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.874 -4.552 -9.092 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.144 -4.207 -10.648 1.00 0.00 H new ATOM 487 N HIS A 35 0.851 -7.721 -7.562 1.00 0.00 N ATOM 488 CA HIS A 35 0.656 -8.477 -6.325 1.00 0.00 C ATOM 489 C HIS A 35 -0.828 -8.743 -6.063 1.00 0.00 C ATOM 490 O HIS A 35 -1.196 -9.827 -5.603 1.00 0.00 O ATOM 491 CB HIS A 35 1.267 -7.727 -5.135 1.00 0.00 C ATOM 492 CG HIS A 35 2.675 -8.139 -4.819 1.00 0.00 C ATOM 493 ND1 HIS A 35 3.067 -8.592 -3.575 1.00 0.00 N ATOM 494 CD2 HIS A 35 3.786 -8.169 -5.594 1.00 0.00 C ATOM 495 CE1 HIS A 35 4.358 -8.878 -3.600 1.00 0.00 C ATOM 496 NE2 HIS A 35 4.816 -8.631 -4.813 1.00 0.00 N ATOM 0 H HIS A 35 1.013 -6.724 -7.423 1.00 0.00 H new ATOM 0 HA HIS A 35 1.161 -9.436 -6.442 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.249 -6.657 -5.344 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.644 -7.891 -4.256 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.849 -7.883 -6.633 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.939 -9.250 -2.769 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.780 -8.762 -5.120 1.00 0.00 H new ATOM 505 N GLU A 36 -1.675 -7.749 -6.354 1.00 0.00 N ATOM 506 CA GLU A 36 -3.116 -7.875 -6.148 1.00 0.00 C ATOM 507 C GLU A 36 -3.430 -8.106 -4.668 1.00 0.00 C ATOM 508 O GLU A 36 -3.864 -9.192 -4.270 1.00 0.00 O ATOM 509 CB GLU A 36 -3.678 -9.017 -7.008 1.00 0.00 C ATOM 510 CG GLU A 36 -5.196 -9.115 -6.984 1.00 0.00 C ATOM 511 CD GLU A 36 -5.868 -7.818 -7.390 1.00 0.00 C ATOM 512 OE1 GLU A 36 -5.977 -7.564 -8.606 1.00 0.00 O ATOM 513 OE2 GLU A 36 -6.277 -7.052 -6.491 1.00 0.00 O ATOM 0 H GLU A 36 -1.383 -6.848 -6.733 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.594 -6.945 -6.454 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.349 -8.880 -8.038 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.257 -9.961 -6.662 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.516 -9.912 -7.655 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.523 -9.392 -5.982 1.00 0.00 H new ATOM 520 N VAL A 37 -3.194 -7.073 -3.854 1.00 0.00 N ATOM 521 CA VAL A 37 -3.439 -7.156 -2.415 1.00 0.00 C ATOM 522 C VAL A 37 -4.199 -5.931 -1.903 1.00 0.00 C ATOM 523 O VAL A 37 -4.136 -4.854 -2.502 1.00 0.00 O ATOM 524 CB VAL A 37 -2.118 -7.301 -1.630 1.00 0.00 C ATOM 525 CG1 VAL A 37 -1.493 -8.662 -1.886 1.00 0.00 C ATOM 526 CG2 VAL A 37 -1.144 -6.189 -1.993 1.00 0.00 C ATOM 0 H VAL A 37 -2.834 -6.172 -4.168 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.051 -8.043 -2.251 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.345 -7.218 -0.567 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.563 -8.747 -1.325 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.182 -9.444 -1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.286 -8.773 -2.950 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.221 -6.314 -1.426 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.923 -6.232 -3.060 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.589 -5.223 -1.753 1.00 0.00 H new ATOM 536 N THR A 38 -4.916 -6.104 -0.790 1.00 0.00 N ATOM 537 CA THR A 38 -5.689 -5.014 -0.193 1.00 0.00 C ATOM 538 C THR A 38 -4.989 -4.464 1.047 1.00 0.00 C ATOM 539 O THR A 38 -4.819 -5.173 2.042 1.00 0.00 O ATOM 540 CB THR A 38 -7.096 -5.498 0.173 1.00 0.00 C ATOM 541 OG1 THR A 38 -7.706 -6.165 -0.922 1.00 0.00 O ATOM 542 CG2 THR A 38 -8.020 -4.376 0.600 1.00 0.00 C ATOM 0 H THR A 38 -4.977 -6.988 -0.285 1.00 0.00 H new ATOM 0 HA THR A 38 -5.767 -4.213 -0.928 1.00 0.00 H new ATOM 0 HB THR A 38 -6.956 -6.176 1.015 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.602 -6.466 -0.664 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.000 -4.785 0.846 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.605 -3.877 1.476 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.120 -3.658 -0.214 1.00 0.00 H new ATOM 550 N VAL A 39 -4.594 -3.194 0.980 1.00 0.00 N ATOM 551 CA VAL A 39 -3.914 -2.536 2.092 1.00 0.00 C ATOM 552 C VAL A 39 -4.809 -1.469 2.724 1.00 0.00 C ATOM 553 O VAL A 39 -5.456 -0.693 2.015 1.00 0.00 O ATOM 554 CB VAL A 39 -2.583 -1.894 1.632 1.00 0.00 C ATOM 555 CG1 VAL A 39 -2.825 -0.815 0.585 1.00 0.00 C ATOM 556 CG2 VAL A 39 -1.816 -1.332 2.820 1.00 0.00 C ATOM 0 H VAL A 39 -4.734 -2.599 0.164 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.694 -3.300 2.837 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.977 -2.675 1.172 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.872 -0.382 0.281 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.317 -1.254 -0.283 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.460 -0.035 1.006 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.884 -0.886 2.473 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.420 -0.572 3.316 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.594 -2.135 3.523 1.00 0.00 H new ATOM 566 N LEU A 40 -4.845 -1.432 4.059 1.00 0.00 N ATOM 567 CA LEU A 40 -5.666 -0.454 4.771 1.00 0.00 C ATOM 568 C LEU A 40 -4.792 0.526 5.550 1.00 0.00 C ATOM 569 O LEU A 40 -3.966 0.122 6.368 1.00 0.00 O ATOM 570 CB LEU A 40 -6.650 -1.156 5.718 1.00 0.00 C ATOM 571 CG LEU A 40 -6.043 -2.237 6.620 1.00 0.00 C ATOM 572 CD1 LEU A 40 -6.775 -2.297 7.953 1.00 0.00 C ATOM 573 CD2 LEU A 40 -6.081 -3.594 5.928 1.00 0.00 C ATOM 0 H LEU A 40 -4.319 -2.064 4.663 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.237 0.106 4.030 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.119 -0.402 6.350 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.441 -1.609 5.121 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.002 -1.977 6.812 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.329 -3.070 8.578 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.695 -1.333 8.456 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.826 -2.531 7.781 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.646 -4.349 6.583 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.114 -3.860 5.704 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.510 -3.546 5.001 1.00 0.00 H new ATOM 585 N VAL A 41 -4.990 1.818 5.294 1.00 0.00 N ATOM 586 CA VAL A 41 -4.226 2.864 5.964 1.00 0.00 C ATOM 587 C VAL A 41 -5.149 3.790 6.746 1.00 0.00 C ATOM 588 O VAL A 41 -6.096 4.351 6.191 1.00 0.00 O ATOM 589 CB VAL A 41 -3.408 3.711 4.963 1.00 0.00 C ATOM 590 CG1 VAL A 41 -2.485 4.671 5.704 1.00 0.00 C ATOM 591 CG2 VAL A 41 -2.612 2.824 4.013 1.00 0.00 C ATOM 0 H VAL A 41 -5.677 2.165 4.624 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.538 2.362 6.644 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.108 4.296 4.366 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.917 5.259 4.983 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.079 5.338 6.328 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.798 4.103 6.331 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.047 3.448 3.321 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.924 2.202 4.586 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.295 2.187 3.452 1.00 0.00 H new ATOM 759 N GLU A 53 4.962 11.485 1.161 1.00 0.00 N ATOM 760 CA GLU A 53 3.880 11.050 2.045 1.00 0.00 C ATOM 761 C GLU A 53 3.703 9.531 1.986 1.00 0.00 C ATOM 762 O GLU A 53 2.811 9.025 1.301 1.00 0.00 O ATOM 763 CB GLU A 53 2.564 11.742 1.671 1.00 0.00 C ATOM 764 CG GLU A 53 2.683 13.249 1.506 1.00 0.00 C ATOM 765 CD GLU A 53 2.091 13.733 0.197 1.00 0.00 C ATOM 766 OE1 GLU A 53 2.828 13.766 -0.811 1.00 0.00 O ATOM 767 OE2 GLU A 53 0.889 14.073 0.179 1.00 0.00 O ATOM 0 HA GLU A 53 4.149 11.330 3.063 1.00 0.00 H new ATOM 0 HB2 GLU A 53 2.192 11.313 0.741 1.00 0.00 H new ATOM 0 HB3 GLU A 53 1.822 11.528 2.440 1.00 0.00 H new ATOM 0 HG2 GLU A 53 2.178 13.744 2.336 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.733 13.536 1.555 1.00 0.00 H new ATOM 774 N VAL A 54 4.559 8.809 2.710 1.00 0.00 N ATOM 775 CA VAL A 54 4.497 7.351 2.742 1.00 0.00 C ATOM 776 C VAL A 54 3.982 6.848 4.087 1.00 0.00 C ATOM 777 O VAL A 54 4.002 7.574 5.084 1.00 0.00 O ATOM 778 CB VAL A 54 5.878 6.709 2.474 1.00 0.00 C ATOM 779 CG1 VAL A 54 6.278 6.879 1.015 1.00 0.00 C ATOM 780 CG2 VAL A 54 6.939 7.296 3.397 1.00 0.00 C ATOM 0 H VAL A 54 5.302 9.211 3.281 1.00 0.00 H new ATOM 0 HA VAL A 54 3.807 7.058 1.950 1.00 0.00 H new ATOM 0 HB VAL A 54 5.801 5.642 2.684 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.253 6.420 0.849 1.00 0.00 H new ATOM 0 HG12 VAL A 54 5.537 6.398 0.376 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.331 7.941 0.774 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.901 6.828 3.189 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.014 8.370 3.229 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.662 7.110 4.435 1.00 0.00 H new ATOM 790 N ASP A 55 3.531 5.597 4.104 1.00 0.00 N ATOM 791 CA ASP A 55 3.018 4.979 5.319 1.00 0.00 C ATOM 792 C ASP A 55 3.271 3.475 5.306 1.00 0.00 C ATOM 793 O ASP A 55 3.176 2.833 4.258 1.00 0.00 O ATOM 794 CB ASP A 55 1.518 5.257 5.463 1.00 0.00 C ATOM 795 CG ASP A 55 1.160 5.850 6.814 1.00 0.00 C ATOM 796 OD1 ASP A 55 1.794 6.851 7.213 1.00 0.00 O ATOM 797 OD2 ASP A 55 0.245 5.314 7.472 1.00 0.00 O ATOM 0 H ASP A 55 3.511 4.990 3.285 1.00 0.00 H new ATOM 0 HA ASP A 55 3.542 5.412 6.171 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.202 5.941 4.675 1.00 0.00 H new ATOM 0 HB3 ASP A 55 0.965 4.329 5.320 1.00 0.00 H new ATOM 802 N ARG A 56 3.580 2.914 6.472 1.00 0.00 N ATOM 803 CA ARG A 56 3.830 1.479 6.581 1.00 0.00 C ATOM 804 C ARG A 56 2.553 0.758 6.995 1.00 0.00 C ATOM 805 O ARG A 56 1.932 1.101 8.003 1.00 0.00 O ATOM 806 CB ARG A 56 4.944 1.190 7.591 1.00 0.00 C ATOM 807 CG ARG A 56 5.020 -0.273 8.015 1.00 0.00 C ATOM 808 CD ARG A 56 6.283 -0.559 8.813 1.00 0.00 C ATOM 809 NE ARG A 56 6.153 -1.762 9.638 1.00 0.00 N ATOM 810 CZ ARG A 56 7.187 -2.438 10.149 1.00 0.00 C ATOM 811 NH1 ARG A 56 8.436 -2.030 9.932 1.00 0.00 N ATOM 812 NH2 ARG A 56 6.972 -3.525 10.883 1.00 0.00 N ATOM 0 H ARG A 56 3.663 3.427 7.350 1.00 0.00 H new ATOM 0 HA ARG A 56 4.151 1.114 5.605 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.900 1.484 7.158 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.790 1.808 8.475 1.00 0.00 H new ATOM 0 HG2 ARG A 56 4.145 -0.525 8.614 1.00 0.00 H new ATOM 0 HG3 ARG A 56 4.995 -0.910 7.131 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.124 -0.678 8.130 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.509 0.295 9.451 1.00 0.00 H new ATOM 0 HE ARG A 56 5.213 -2.106 9.835 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.610 -1.195 9.372 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.219 -2.552 10.326 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.018 -3.843 11.056 1.00 0.00 H new ATOM 0 HH22 ARG A 56 7.761 -4.041 11.273 1.00 0.00 H new ATOM 826 N VAL A 57 2.162 -0.231 6.200 1.00 0.00 N ATOM 827 CA VAL A 57 0.949 -0.998 6.461 1.00 0.00 C ATOM 828 C VAL A 57 1.188 -2.496 6.257 1.00 0.00 C ATOM 829 O VAL A 57 2.191 -2.900 5.668 1.00 0.00 O ATOM 830 CB VAL A 57 -0.197 -0.532 5.528 1.00 0.00 C ATOM 831 CG1 VAL A 57 -1.519 -1.188 5.895 1.00 0.00 C ATOM 832 CG2 VAL A 57 -0.334 0.984 5.554 1.00 0.00 C ATOM 0 H VAL A 57 2.670 -0.522 5.365 1.00 0.00 H new ATOM 0 HA VAL A 57 0.667 -0.825 7.500 1.00 0.00 H new ATOM 0 HB VAL A 57 0.061 -0.842 4.516 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -2.299 -0.837 5.219 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.424 -2.270 5.809 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.782 -0.927 6.920 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.145 1.287 4.892 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -0.554 1.312 6.570 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.598 1.439 5.219 1.00 0.00 H new ATOM 842 N LYS A 58 0.250 -3.311 6.732 1.00 0.00 N ATOM 843 CA LYS A 58 0.335 -4.762 6.585 1.00 0.00 C ATOM 844 C LYS A 58 -0.662 -5.228 5.528 1.00 0.00 C ATOM 845 O LYS A 58 -1.835 -4.850 5.563 1.00 0.00 O ATOM 846 CB LYS A 58 0.068 -5.483 7.915 1.00 0.00 C ATOM 847 CG LYS A 58 -0.690 -4.655 8.949 1.00 0.00 C ATOM 848 CD LYS A 58 0.251 -4.045 9.979 1.00 0.00 C ATOM 849 CE LYS A 58 1.018 -5.118 10.742 1.00 0.00 C ATOM 850 NZ LYS A 58 1.525 -4.620 12.054 1.00 0.00 N ATOM 0 H LYS A 58 -0.583 -2.989 7.225 1.00 0.00 H new ATOM 0 HA LYS A 58 1.349 -5.012 6.272 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.498 -6.392 7.712 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.022 -5.790 8.344 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.243 -3.862 8.446 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.423 -5.284 9.453 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.955 -3.379 9.480 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.321 -3.437 10.680 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.369 -5.978 10.907 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.857 -5.463 10.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.040 -5.382 12.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.165 -3.815 11.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.724 -4.315 12.643 1.00 0.00 H new ATOM 864 N VAL A 59 -0.191 -6.036 4.582 1.00 0.00 N ATOM 865 CA VAL A 59 -1.043 -6.535 3.509 1.00 0.00 C ATOM 866 C VAL A 59 -0.877 -8.040 3.340 1.00 0.00 C ATOM 867 O VAL A 59 0.227 -8.563 3.464 1.00 0.00 O ATOM 868 CB VAL A 59 -0.730 -5.840 2.164 1.00 0.00 C ATOM 869 CG1 VAL A 59 -1.979 -5.753 1.304 1.00 0.00 C ATOM 870 CG2 VAL A 59 -0.143 -4.451 2.385 1.00 0.00 C ATOM 0 H VAL A 59 0.776 -6.358 4.537 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.072 -6.310 3.790 1.00 0.00 H new ATOM 0 HB VAL A 59 0.013 -6.443 1.642 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.738 -5.261 0.362 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.354 -6.757 1.104 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.743 -5.179 1.829 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.067 -3.987 1.421 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -0.857 -3.838 2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.781 -4.533 2.957 1.00 0.00 H new ATOM 880 N LEU A 60 -1.978 -8.730 3.058 1.00 0.00 N ATOM 881 CA LEU A 60 -1.950 -10.178 2.870 1.00 0.00 C ATOM 882 C LEU A 60 -1.797 -10.525 1.390 1.00 0.00 C ATOM 883 O LEU A 60 -2.405 -9.883 0.533 1.00 0.00 O ATOM 884 CB LEU A 60 -3.227 -10.811 3.428 1.00 0.00 C ATOM 885 CG LEU A 60 -3.243 -11.044 4.944 1.00 0.00 C ATOM 886 CD1 LEU A 60 -2.247 -12.126 5.335 1.00 0.00 C ATOM 887 CD2 LEU A 60 -2.951 -9.751 5.696 1.00 0.00 C ATOM 0 H LEU A 60 -2.902 -8.310 2.954 1.00 0.00 H new ATOM 0 HA LEU A 60 -1.092 -10.577 3.411 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.071 -10.173 3.168 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.385 -11.767 2.930 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.242 -11.381 5.221 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.276 -12.274 6.415 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.507 -13.058 4.834 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.244 -11.822 5.037 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.968 -9.942 6.769 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.968 -9.378 5.410 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.708 -9.007 5.448 1.00 0.00 H new ATOM 899 N ARG A 61 -0.978 -11.539 1.096 1.00 0.00 N ATOM 900 CA ARG A 61 -0.741 -11.965 -0.286 1.00 0.00 C ATOM 901 C ARG A 61 -2.046 -12.389 -0.962 1.00 0.00 C ATOM 902 O ARG A 61 -2.799 -13.202 -0.421 1.00 0.00 O ATOM 903 CB ARG A 61 0.275 -13.114 -0.331 1.00 0.00 C ATOM 904 CG ARG A 61 0.848 -13.366 -1.718 1.00 0.00 C ATOM 905 CD ARG A 61 2.222 -14.015 -1.648 1.00 0.00 C ATOM 906 NE ARG A 61 2.594 -14.653 -2.912 1.00 0.00 N ATOM 907 CZ ARG A 61 3.008 -13.989 -3.998 1.00 0.00 C ATOM 908 NH1 ARG A 61 3.112 -12.661 -3.981 1.00 0.00 N ATOM 909 NH2 ARG A 61 3.322 -14.658 -5.104 1.00 0.00 N ATOM 0 H ARG A 61 -0.469 -12.079 1.795 1.00 0.00 H new ATOM 0 HA ARG A 61 -0.333 -11.114 -0.832 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.092 -12.893 0.356 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -0.204 -14.026 0.026 1.00 0.00 H new ATOM 0 HG2 ARG A 61 0.170 -14.008 -2.281 1.00 0.00 H new ATOM 0 HG3 ARG A 61 0.918 -12.423 -2.260 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.966 -13.261 -1.390 1.00 0.00 H new ATOM 0 HD3 ARG A 61 2.231 -14.758 -0.851 1.00 0.00 H new ATOM 0 HE ARG A 61 2.534 -15.670 -2.969 1.00 0.00 H new ATOM 0 HH11 ARG A 61 2.875 -12.142 -3.136 1.00 0.00 H new ATOM 0 HH12 ARG A 61 3.428 -12.164 -4.813 1.00 0.00 H new ATOM 0 HH21 ARG A 61 3.247 -15.675 -5.123 1.00 0.00 H new ATOM 0 HH22 ARG A 61 3.638 -14.154 -5.933 1.00 0.00 H new