USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 375 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 14 GLN : amide:sc= -2.9 K(o=-4.2,f=-5.3!) USER MOD Set 1.2: A 18 ASN : amide:sc= -1.32! K(o=-4.2!,f=-5.3) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -54:sc= 0.212 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0.615 K(o=0.62,f=-8.1!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.985 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.05 K(o=-1,f=-2.3!) USER MOD Single : A 33 THR OG1 : rot -57:sc= 0.266 USER MOD Single : A 35 SER OG : rot 49:sc= 0.501 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -160:sc= -0.04 (180deg=-0.283) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.450 20.774 6.275 1.00 0.00 N ATOM 2 CA GLY A 1 0.627 20.904 7.239 1.00 0.00 C ATOM 3 C GLY A 1 1.962 20.453 6.681 1.00 0.00 C ATOM 4 O GLY A 1 2.577 19.522 7.201 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.341 21.095 6.705 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.240 21.356 5.439 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.542 19.778 5.990 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.702 21.944 7.557 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.390 20.316 8.126 1.00 0.00 H new ATOM 8 N SER A 2 2.411 21.114 5.619 1.00 0.00 N ATOM 9 CA SER A 2 3.680 20.772 4.986 1.00 0.00 C ATOM 10 C SER A 2 4.851 21.087 5.912 1.00 0.00 C ATOM 11 O SER A 2 4.705 21.824 6.887 1.00 0.00 O ATOM 12 CB SER A 2 3.838 21.533 3.669 1.00 0.00 C ATOM 13 OG SER A 2 2.879 21.109 2.716 1.00 0.00 O ATOM 0 H SER A 2 1.915 21.889 5.179 1.00 0.00 H new ATOM 0 HA SER A 2 3.679 19.701 4.781 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.729 22.603 3.848 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.842 21.377 3.274 1.00 0.00 H new ATOM 0 HG SER A 2 3.000 21.612 1.884 1.00 0.00 H new ATOM 19 N SER A 3 6.012 20.521 5.600 1.00 0.00 N ATOM 20 CA SER A 3 7.209 20.737 6.406 1.00 0.00 C ATOM 21 C SER A 3 6.952 20.378 7.866 1.00 0.00 C ATOM 22 O SER A 3 7.374 21.091 8.776 1.00 0.00 O ATOM 23 CB SER A 3 7.665 22.193 6.299 1.00 0.00 C ATOM 24 OG SER A 3 8.970 22.359 6.826 1.00 0.00 O ATOM 0 H SER A 3 6.150 19.910 4.795 1.00 0.00 H new ATOM 0 HA SER A 3 7.997 20.088 6.024 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.648 22.507 5.255 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.968 22.836 6.836 1.00 0.00 H new ATOM 0 HG SER A 3 9.000 22.011 7.742 1.00 0.00 H new ATOM 30 N GLY A 4 6.257 19.265 8.083 1.00 0.00 N ATOM 31 CA GLY A 4 5.956 18.830 9.434 1.00 0.00 C ATOM 32 C GLY A 4 5.302 17.463 9.470 1.00 0.00 C ATOM 33 O GLY A 4 5.975 16.442 9.333 1.00 0.00 O ATOM 0 H GLY A 4 5.897 18.657 7.347 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.876 18.805 10.018 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.297 19.557 9.908 1.00 0.00 H new ATOM 37 N SER A 5 3.986 17.443 9.657 1.00 0.00 N ATOM 38 CA SER A 5 3.241 16.191 9.716 1.00 0.00 C ATOM 39 C SER A 5 2.622 15.862 8.361 1.00 0.00 C ATOM 40 O SER A 5 1.827 16.634 7.825 1.00 0.00 O ATOM 41 CB SER A 5 2.147 16.274 10.783 1.00 0.00 C ATOM 42 OG SER A 5 1.592 14.996 11.044 1.00 0.00 O ATOM 0 H SER A 5 3.414 18.280 9.770 1.00 0.00 H new ATOM 0 HA SER A 5 3.937 15.395 9.980 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.561 16.689 11.702 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.362 16.954 10.452 1.00 0.00 H new ATOM 0 HG SER A 5 0.897 15.075 11.730 1.00 0.00 H new ATOM 48 N SER A 6 2.993 14.709 7.812 1.00 0.00 N ATOM 49 CA SER A 6 2.478 14.278 6.518 1.00 0.00 C ATOM 50 C SER A 6 1.215 13.439 6.688 1.00 0.00 C ATOM 51 O SER A 6 0.178 13.730 6.094 1.00 0.00 O ATOM 52 CB SER A 6 3.540 13.476 5.764 1.00 0.00 C ATOM 53 OG SER A 6 4.682 14.270 5.493 1.00 0.00 O ATOM 0 H SER A 6 3.648 14.057 8.244 1.00 0.00 H new ATOM 0 HA SER A 6 2.227 15.167 5.940 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.830 12.606 6.353 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.122 13.103 4.829 1.00 0.00 H new ATOM 0 HG SER A 6 5.347 13.734 5.012 1.00 0.00 H new ATOM 59 N GLY A 7 1.312 12.394 7.504 1.00 0.00 N ATOM 60 CA GLY A 7 0.172 11.527 7.738 1.00 0.00 C ATOM 61 C GLY A 7 -0.080 10.576 6.585 1.00 0.00 C ATOM 62 O GLY A 7 0.462 10.753 5.494 1.00 0.00 O ATOM 0 H GLY A 7 2.160 12.132 8.007 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.338 10.952 8.649 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.716 12.137 7.903 1.00 0.00 H new ATOM 66 N VAL A 8 -0.903 9.561 6.826 1.00 0.00 N ATOM 67 CA VAL A 8 -1.225 8.577 5.800 1.00 0.00 C ATOM 68 C VAL A 8 -2.366 9.062 4.912 1.00 0.00 C ATOM 69 O VAL A 8 -3.380 9.557 5.402 1.00 0.00 O ATOM 70 CB VAL A 8 -1.615 7.223 6.422 1.00 0.00 C ATOM 71 CG1 VAL A 8 -2.047 6.243 5.342 1.00 0.00 C ATOM 72 CG2 VAL A 8 -0.459 6.658 7.234 1.00 0.00 C ATOM 0 H VAL A 8 -1.359 9.399 7.724 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.327 8.446 5.196 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.459 7.381 7.094 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.319 5.292 5.801 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.907 6.647 4.807 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.226 6.087 4.643 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.752 5.701 7.666 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.405 6.514 6.585 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.201 7.353 8.033 1.00 0.00 H new ATOM 82 N ASN A 9 -2.192 8.916 3.602 1.00 0.00 N ATOM 83 CA ASN A 9 -3.207 9.340 2.645 1.00 0.00 C ATOM 84 C ASN A 9 -4.360 8.342 2.597 1.00 0.00 C ATOM 85 O ASN A 9 -4.151 7.131 2.675 1.00 0.00 O ATOM 86 CB ASN A 9 -2.592 9.492 1.252 1.00 0.00 C ATOM 87 CG ASN A 9 -3.405 10.410 0.359 1.00 0.00 C ATOM 88 OD1 ASN A 9 -3.913 9.991 -0.681 1.00 0.00 O ATOM 89 ND2 ASN A 9 -3.530 11.669 0.762 1.00 0.00 N ATOM 0 H ASN A 9 -1.358 8.508 3.180 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.597 10.304 2.970 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.579 9.884 1.346 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.512 8.511 0.784 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.065 12.333 0.202 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.091 11.972 1.632 1.00 0.00 H new ATOM 96 N ARG A 10 -5.578 8.859 2.469 1.00 0.00 N ATOM 97 CA ARG A 10 -6.765 8.014 2.412 1.00 0.00 C ATOM 98 C ARG A 10 -7.121 7.674 0.967 1.00 0.00 C ATOM 99 O ARG A 10 -7.521 6.550 0.665 1.00 0.00 O ATOM 100 CB ARG A 10 -7.946 8.711 3.089 1.00 0.00 C ATOM 101 CG ARG A 10 -8.280 10.066 2.487 1.00 0.00 C ATOM 102 CD ARG A 10 -9.364 10.777 3.283 1.00 0.00 C ATOM 103 NE ARG A 10 -9.820 11.995 2.619 1.00 0.00 N ATOM 104 CZ ARG A 10 -10.690 12.844 3.156 1.00 0.00 C ATOM 105 NH1 ARG A 10 -11.193 12.608 4.360 1.00 0.00 N ATOM 106 NH2 ARG A 10 -11.057 13.931 2.490 1.00 0.00 N ATOM 0 H ARG A 10 -5.769 9.859 2.403 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.547 7.087 2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.823 8.067 3.023 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.723 8.838 4.148 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.383 10.684 2.459 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.610 9.936 1.456 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.209 10.104 3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.983 11.025 4.274 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.450 12.206 1.692 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.912 11.774 4.875 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.861 13.261 4.771 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.671 14.116 1.564 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.725 14.581 2.904 1.00 0.00 H new ATOM 120 N GLN A 11 -6.972 8.653 0.080 1.00 0.00 N ATOM 121 CA GLN A 11 -7.280 8.457 -1.331 1.00 0.00 C ATOM 122 C GLN A 11 -6.328 7.445 -1.960 1.00 0.00 C ATOM 123 O GLN A 11 -6.758 6.429 -2.505 1.00 0.00 O ATOM 124 CB GLN A 11 -7.198 9.787 -2.082 1.00 0.00 C ATOM 125 CG GLN A 11 -8.292 10.770 -1.700 1.00 0.00 C ATOM 126 CD GLN A 11 -8.155 12.102 -2.411 1.00 0.00 C ATOM 127 OE1 GLN A 11 -7.580 12.183 -3.496 1.00 0.00 O ATOM 128 NE2 GLN A 11 -8.684 13.156 -1.800 1.00 0.00 N ATOM 0 H GLN A 11 -6.640 9.589 0.314 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.296 8.068 -1.405 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.227 10.244 -1.890 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.253 9.594 -3.153 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -9.264 10.335 -1.935 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.268 10.934 -0.623 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.152 13.043 -0.901 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.622 14.079 -2.230 1.00 0.00 H new ATOM 137 N MET A 12 -5.032 7.730 -1.881 1.00 0.00 N ATOM 138 CA MET A 12 -4.019 6.843 -2.442 1.00 0.00 C ATOM 139 C MET A 12 -4.265 5.399 -2.017 1.00 0.00 C ATOM 140 O MET A 12 -3.953 4.463 -2.754 1.00 0.00 O ATOM 141 CB MET A 12 -2.623 7.287 -2.002 1.00 0.00 C ATOM 142 CG MET A 12 -2.142 8.553 -2.692 1.00 0.00 C ATOM 143 SD MET A 12 -0.756 9.327 -1.835 1.00 0.00 S ATOM 144 CE MET A 12 0.629 8.601 -2.707 1.00 0.00 C ATOM 0 H MET A 12 -4.659 8.568 -1.434 1.00 0.00 H new ATOM 0 HA MET A 12 -4.084 6.898 -3.529 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.625 7.449 -0.924 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.915 6.483 -2.202 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.846 8.315 -3.714 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.967 9.263 -2.756 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.561 8.983 -2.291 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.600 7.517 -2.598 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.570 8.861 -3.764 1.00 0.00 H new ATOM 154 N LEU A 13 -4.825 5.226 -0.825 1.00 0.00 N ATOM 155 CA LEU A 13 -5.112 3.895 -0.302 1.00 0.00 C ATOM 156 C LEU A 13 -5.959 3.093 -1.286 1.00 0.00 C ATOM 157 O LEU A 13 -5.573 2.003 -1.705 1.00 0.00 O ATOM 158 CB LEU A 13 -5.835 3.999 1.043 1.00 0.00 C ATOM 159 CG LEU A 13 -6.104 2.678 1.764 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.334 1.995 1.187 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.891 1.764 1.673 1.00 0.00 C ATOM 0 H LEU A 13 -5.089 5.990 -0.203 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.164 3.376 -0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.245 4.636 1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.788 4.503 0.883 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.294 2.893 2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.509 1.056 1.713 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.201 2.645 1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.175 1.793 0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.101 0.829 2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.669 1.557 0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.033 2.251 2.136 1.00 0.00 H new ATOM 173 N GLN A 14 -7.112 3.643 -1.651 1.00 0.00 N ATOM 174 CA GLN A 14 -8.012 2.980 -2.587 1.00 0.00 C ATOM 175 C GLN A 14 -7.259 2.516 -3.830 1.00 0.00 C ATOM 176 O GLN A 14 -7.645 1.540 -4.472 1.00 0.00 O ATOM 177 CB GLN A 14 -9.150 3.920 -2.987 1.00 0.00 C ATOM 178 CG GLN A 14 -10.445 3.199 -3.324 1.00 0.00 C ATOM 179 CD GLN A 14 -10.287 2.223 -4.474 1.00 0.00 C ATOM 180 OE1 GLN A 14 -9.667 2.538 -5.490 1.00 0.00 O ATOM 181 NE2 GLN A 14 -10.850 1.030 -4.319 1.00 0.00 N ATOM 0 H GLN A 14 -7.445 4.546 -1.313 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.431 2.105 -2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.335 4.620 -2.172 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.837 4.509 -3.849 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.798 2.663 -2.443 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -11.210 3.933 -3.578 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -11.355 0.812 -3.460 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -10.778 0.332 -5.059 1.00 0.00 H new ATOM 190 N GLU A 15 -6.184 3.224 -4.163 1.00 0.00 N ATOM 191 CA GLU A 15 -5.378 2.884 -5.330 1.00 0.00 C ATOM 192 C GLU A 15 -4.434 1.726 -5.021 1.00 0.00 C ATOM 193 O GLU A 15 -4.486 0.678 -5.667 1.00 0.00 O ATOM 194 CB GLU A 15 -4.575 4.101 -5.794 1.00 0.00 C ATOM 195 CG GLU A 15 -3.637 3.805 -6.952 1.00 0.00 C ATOM 196 CD GLU A 15 -4.350 3.186 -8.138 1.00 0.00 C ATOM 197 OE1 GLU A 15 -4.856 3.946 -8.990 1.00 0.00 O ATOM 198 OE2 GLU A 15 -4.402 1.940 -8.214 1.00 0.00 O ATOM 0 H GLU A 15 -5.852 4.035 -3.642 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.053 2.576 -6.129 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.266 4.891 -6.090 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.994 4.484 -4.955 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.152 4.729 -7.267 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.850 3.131 -6.614 1.00 0.00 H new ATOM 205 N LEU A 16 -3.571 1.922 -4.030 1.00 0.00 N ATOM 206 CA LEU A 16 -2.614 0.895 -3.635 1.00 0.00 C ATOM 207 C LEU A 16 -3.322 -0.423 -3.337 1.00 0.00 C ATOM 208 O LEU A 16 -2.790 -1.501 -3.606 1.00 0.00 O ATOM 209 CB LEU A 16 -1.824 1.351 -2.407 1.00 0.00 C ATOM 210 CG LEU A 16 -2.437 1.009 -1.049 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.146 -0.437 -0.681 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.913 1.951 0.026 1.00 0.00 C ATOM 0 H LEU A 16 -3.515 2.783 -3.486 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.925 0.737 -4.465 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.829 0.909 -2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.696 2.432 -2.463 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.518 1.134 -1.118 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.590 -0.662 0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.571 -1.097 -1.437 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.068 -0.590 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.360 1.692 0.986 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.829 1.858 0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.174 2.978 -0.231 1.00 0.00 H new ATOM 224 N VAL A 17 -4.526 -0.330 -2.781 1.00 0.00 N ATOM 225 CA VAL A 17 -5.308 -1.515 -2.450 1.00 0.00 C ATOM 226 C VAL A 17 -5.906 -2.147 -3.702 1.00 0.00 C ATOM 227 O VAL A 17 -6.032 -3.367 -3.794 1.00 0.00 O ATOM 228 CB VAL A 17 -6.444 -1.180 -1.465 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.621 -0.556 -2.199 1.00 0.00 C ATOM 230 CG2 VAL A 17 -6.878 -2.426 -0.708 1.00 0.00 C ATOM 0 H VAL A 17 -4.981 0.553 -2.551 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.626 -2.223 -1.980 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.071 -0.455 -0.742 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.414 -0.326 -1.487 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.298 0.361 -2.691 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.996 -1.255 -2.946 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.681 -2.170 -0.017 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.233 -3.176 -1.415 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.032 -2.825 -0.149 1.00 0.00 H new ATOM 240 N ASN A 18 -6.272 -1.307 -4.664 1.00 0.00 N ATOM 241 CA ASN A 18 -6.857 -1.784 -5.913 1.00 0.00 C ATOM 242 C ASN A 18 -5.844 -2.595 -6.713 1.00 0.00 C ATOM 243 O ASN A 18 -6.187 -3.605 -7.327 1.00 0.00 O ATOM 244 CB ASN A 18 -7.357 -0.604 -6.749 1.00 0.00 C ATOM 245 CG ASN A 18 -8.799 -0.248 -6.442 1.00 0.00 C ATOM 246 OD1 ASN A 18 -9.362 -0.697 -5.444 1.00 0.00 O ATOM 247 ND2 ASN A 18 -9.404 0.563 -7.303 1.00 0.00 N ATOM 0 H ASN A 18 -6.174 -0.293 -4.604 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.700 -2.430 -5.667 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.724 0.264 -6.563 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.263 -0.846 -7.808 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.374 0.837 -7.150 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.898 0.911 -8.117 1.00 0.00 H new ATOM 254 N ALA A 19 -4.593 -2.147 -6.702 1.00 0.00 N ATOM 255 CA ALA A 19 -3.528 -2.832 -7.424 1.00 0.00 C ATOM 256 C ALA A 19 -3.471 -4.308 -7.046 1.00 0.00 C ATOM 257 O ALA A 19 -3.436 -5.180 -7.914 1.00 0.00 O ATOM 258 CB ALA A 19 -2.189 -2.163 -7.152 1.00 0.00 C ATOM 0 H ALA A 19 -4.292 -1.312 -6.200 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.744 -2.764 -8.490 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.404 -2.686 -7.698 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.228 -1.124 -7.479 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.974 -2.199 -6.084 1.00 0.00 H new ATOM 264 N GLY A 20 -3.461 -4.582 -5.745 1.00 0.00 N ATOM 265 CA GLY A 20 -3.407 -5.954 -5.276 1.00 0.00 C ATOM 266 C GLY A 20 -2.863 -6.063 -3.865 1.00 0.00 C ATOM 267 O GLY A 20 -2.055 -6.944 -3.570 1.00 0.00 O ATOM 0 H GLY A 20 -3.489 -3.878 -5.007 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.407 -6.386 -5.311 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.782 -6.541 -5.949 1.00 0.00 H new ATOM 271 N CYS A 21 -3.305 -5.165 -2.991 1.00 0.00 N ATOM 272 CA CYS A 21 -2.856 -5.162 -1.604 1.00 0.00 C ATOM 273 C CYS A 21 -4.033 -5.345 -0.651 1.00 0.00 C ATOM 274 O CYS A 21 -5.192 -5.299 -1.064 1.00 0.00 O ATOM 275 CB CYS A 21 -2.124 -3.858 -1.285 1.00 0.00 C ATOM 276 SG CYS A 21 -0.950 -3.986 0.083 1.00 0.00 S ATOM 0 H CYS A 21 -3.974 -4.430 -3.219 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.169 -5.997 -1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.592 -3.525 -2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.860 -3.090 -1.047 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.380 -2.834 0.275 1.00 0.00 H new ATOM 282 N ASP A 22 -3.727 -5.554 0.625 1.00 0.00 N ATOM 283 CA ASP A 22 -4.760 -5.744 1.637 1.00 0.00 C ATOM 284 C ASP A 22 -5.245 -4.403 2.177 1.00 0.00 C ATOM 285 O ASP A 22 -4.679 -3.356 1.864 1.00 0.00 O ATOM 286 CB ASP A 22 -4.228 -6.607 2.782 1.00 0.00 C ATOM 287 CG ASP A 22 -4.004 -8.048 2.366 1.00 0.00 C ATOM 288 OD1 ASP A 22 -4.994 -8.805 2.291 1.00 0.00 O ATOM 289 OD2 ASP A 22 -2.838 -8.417 2.115 1.00 0.00 O ATOM 0 H ASP A 22 -2.773 -5.596 0.983 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.603 -6.253 1.170 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.290 -6.187 3.144 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.933 -6.577 3.613 1.00 0.00 H new ATOM 294 N GLN A 23 -6.297 -4.443 2.989 1.00 0.00 N ATOM 295 CA GLN A 23 -6.859 -3.230 3.571 1.00 0.00 C ATOM 296 C GLN A 23 -6.175 -2.892 4.891 1.00 0.00 C ATOM 297 O GLN A 23 -5.849 -1.734 5.153 1.00 0.00 O ATOM 298 CB GLN A 23 -8.364 -3.394 3.790 1.00 0.00 C ATOM 299 CG GLN A 23 -9.139 -2.090 3.689 1.00 0.00 C ATOM 300 CD GLN A 23 -10.531 -2.191 4.282 1.00 0.00 C ATOM 301 OE1 GLN A 23 -11.226 -3.190 4.096 1.00 0.00 O ATOM 302 NE2 GLN A 23 -10.945 -1.155 5.001 1.00 0.00 N ATOM 0 H GLN A 23 -6.777 -5.302 3.258 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.688 -2.410 2.874 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.755 -4.097 3.055 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.534 -3.833 4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.586 -1.303 4.201 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.215 -1.797 2.642 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.336 -0.347 5.129 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.873 -1.167 5.425 1.00 0.00 H new ATOM 311 N GLU A 24 -5.960 -3.910 5.719 1.00 0.00 N ATOM 312 CA GLU A 24 -5.316 -3.719 7.013 1.00 0.00 C ATOM 313 C GLU A 24 -3.812 -3.519 6.847 1.00 0.00 C ATOM 314 O GLU A 24 -3.222 -2.629 7.461 1.00 0.00 O ATOM 315 CB GLU A 24 -5.584 -4.919 7.923 1.00 0.00 C ATOM 316 CG GLU A 24 -5.161 -6.248 7.320 1.00 0.00 C ATOM 317 CD GLU A 24 -5.408 -7.417 8.253 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.357 -7.340 9.061 1.00 0.00 O ATOM 319 OE2 GLU A 24 -4.653 -8.409 8.175 1.00 0.00 O ATOM 0 H GLU A 24 -6.222 -4.875 5.517 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.737 -2.824 7.471 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.057 -4.774 8.866 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.648 -4.957 8.155 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.705 -6.410 6.389 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.101 -6.207 7.067 1.00 0.00 H new ATOM 326 N MET A 25 -3.198 -4.353 6.014 1.00 0.00 N ATOM 327 CA MET A 25 -1.763 -4.267 5.767 1.00 0.00 C ATOM 328 C MET A 25 -1.415 -2.979 5.028 1.00 0.00 C ATOM 329 O MET A 25 -0.505 -2.251 5.425 1.00 0.00 O ATOM 330 CB MET A 25 -1.290 -5.477 4.959 1.00 0.00 C ATOM 331 CG MET A 25 0.207 -5.723 5.053 1.00 0.00 C ATOM 332 SD MET A 25 0.648 -7.444 4.748 1.00 0.00 S ATOM 333 CE MET A 25 1.145 -7.962 6.389 1.00 0.00 C ATOM 0 H MET A 25 -3.671 -5.095 5.499 1.00 0.00 H new ATOM 0 HA MET A 25 -1.253 -4.261 6.730 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.818 -6.365 5.307 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.561 -5.334 3.913 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.722 -5.087 4.333 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.558 -5.432 6.043 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.447 -9.009 6.364 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.982 -7.351 6.726 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.308 -7.842 7.077 1.00 0.00 H new ATOM 343 N ALA A 26 -2.144 -2.704 3.951 1.00 0.00 N ATOM 344 CA ALA A 26 -1.912 -1.503 3.159 1.00 0.00 C ATOM 345 C ALA A 26 -1.519 -0.327 4.046 1.00 0.00 C ATOM 346 O ALA A 26 -0.429 0.227 3.912 1.00 0.00 O ATOM 347 CB ALA A 26 -3.151 -1.161 2.344 1.00 0.00 C ATOM 0 H ALA A 26 -2.900 -3.297 3.607 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.085 -1.702 2.477 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.964 -0.262 1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.386 -1.989 1.675 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.992 -0.987 3.016 1.00 0.00 H new ATOM 353 N GLY A 27 -2.416 0.051 4.953 1.00 0.00 N ATOM 354 CA GLY A 27 -2.144 1.160 5.848 1.00 0.00 C ATOM 355 C GLY A 27 -0.779 1.057 6.500 1.00 0.00 C ATOM 356 O GLY A 27 0.001 2.009 6.476 1.00 0.00 O ATOM 0 H GLY A 27 -3.326 -0.391 5.083 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.208 2.096 5.292 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.911 1.195 6.622 1.00 0.00 H new ATOM 360 N ARG A 28 -0.491 -0.100 7.087 1.00 0.00 N ATOM 361 CA ARG A 28 0.788 -0.322 7.751 1.00 0.00 C ATOM 362 C ARG A 28 1.929 0.306 6.958 1.00 0.00 C ATOM 363 O ARG A 28 2.656 1.159 7.466 1.00 0.00 O ATOM 364 CB ARG A 28 1.040 -1.821 7.930 1.00 0.00 C ATOM 365 CG ARG A 28 -0.042 -2.530 8.726 1.00 0.00 C ATOM 366 CD ARG A 28 0.115 -2.288 10.219 1.00 0.00 C ATOM 367 NE ARG A 28 -0.800 -3.110 11.007 1.00 0.00 N ATOM 368 CZ ARG A 28 -0.818 -3.122 12.335 1.00 0.00 C ATOM 369 NH1 ARG A 28 0.023 -2.360 13.020 1.00 0.00 N ATOM 370 NH2 ARG A 28 -1.681 -3.896 12.981 1.00 0.00 N ATOM 0 H ARG A 28 -1.126 -0.898 7.116 1.00 0.00 H new ATOM 0 HA ARG A 28 0.747 0.152 8.732 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.121 -2.287 6.948 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.998 -1.962 8.430 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.022 -2.181 8.401 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.002 -3.600 8.524 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.142 -2.503 10.515 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.065 -1.235 10.436 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.461 -3.707 10.510 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.686 -1.762 12.527 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.007 -2.371 14.040 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.331 -4.482 12.458 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.694 -3.905 14.001 1.00 0.00 H new ATOM 384 N ALA A 29 2.081 -0.123 5.709 1.00 0.00 N ATOM 385 CA ALA A 29 3.133 0.398 4.845 1.00 0.00 C ATOM 386 C ALA A 29 3.031 1.913 4.709 1.00 0.00 C ATOM 387 O ALA A 29 3.940 2.645 5.103 1.00 0.00 O ATOM 388 CB ALA A 29 3.067 -0.262 3.476 1.00 0.00 C ATOM 0 H ALA A 29 1.489 -0.830 5.273 1.00 0.00 H new ATOM 0 HA ALA A 29 4.094 0.164 5.303 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.858 0.137 2.841 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.197 -1.339 3.585 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.098 -0.057 3.020 1.00 0.00 H new ATOM 394 N LEU A 30 1.921 2.379 4.148 1.00 0.00 N ATOM 395 CA LEU A 30 1.700 3.809 3.960 1.00 0.00 C ATOM 396 C LEU A 30 2.231 4.603 5.149 1.00 0.00 C ATOM 397 O LEU A 30 2.951 5.587 4.980 1.00 0.00 O ATOM 398 CB LEU A 30 0.210 4.094 3.765 1.00 0.00 C ATOM 399 CG LEU A 30 -0.384 3.674 2.420 1.00 0.00 C ATOM 400 CD1 LEU A 30 -1.903 3.648 2.492 1.00 0.00 C ATOM 401 CD2 LEU A 30 0.083 4.610 1.315 1.00 0.00 C ATOM 0 H LEU A 30 1.160 1.788 3.815 1.00 0.00 H new ATOM 0 HA LEU A 30 2.242 4.121 3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.343 3.589 4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.045 5.164 3.894 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.034 2.668 2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.308 3.347 1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.219 2.937 3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.272 4.641 2.747 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.350 4.296 0.365 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.237 5.627 1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.170 4.578 1.247 1.00 0.00 H new ATOM 413 N LYS A 31 1.871 4.168 6.352 1.00 0.00 N ATOM 414 CA LYS A 31 2.313 4.836 7.570 1.00 0.00 C ATOM 415 C LYS A 31 3.821 4.691 7.754 1.00 0.00 C ATOM 416 O LYS A 31 4.530 5.679 7.937 1.00 0.00 O ATOM 417 CB LYS A 31 1.583 4.260 8.785 1.00 0.00 C ATOM 418 CG LYS A 31 1.618 5.167 10.003 1.00 0.00 C ATOM 419 CD LYS A 31 0.432 4.918 10.919 1.00 0.00 C ATOM 420 CE LYS A 31 -0.812 5.644 10.429 1.00 0.00 C ATOM 421 NZ LYS A 31 -2.056 5.071 11.015 1.00 0.00 N ATOM 0 H LYS A 31 1.274 3.356 6.509 1.00 0.00 H new ATOM 0 HA LYS A 31 2.076 5.896 7.480 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.544 4.067 8.516 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.029 3.300 9.045 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.544 5.003 10.553 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.618 6.209 9.682 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.232 3.848 10.975 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.674 5.250 11.929 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.742 6.700 10.688 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.862 5.585 9.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.881 5.593 10.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.137 4.069 10.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.020 5.150 12.051 1.00 0.00 H new ATOM 435 N GLN A 32 4.302 3.453 7.703 1.00 0.00 N ATOM 436 CA GLN A 32 5.725 3.180 7.863 1.00 0.00 C ATOM 437 C GLN A 32 6.552 4.008 6.884 1.00 0.00 C ATOM 438 O GLN A 32 7.372 4.833 7.289 1.00 0.00 O ATOM 439 CB GLN A 32 6.007 1.691 7.655 1.00 0.00 C ATOM 440 CG GLN A 32 7.271 1.208 8.349 1.00 0.00 C ATOM 441 CD GLN A 32 7.362 1.677 9.788 1.00 0.00 C ATOM 442 OE1 GLN A 32 6.345 1.925 10.437 1.00 0.00 O ATOM 443 NE2 GLN A 32 8.583 1.800 10.295 1.00 0.00 N ATOM 0 H GLN A 32 3.727 2.624 7.552 1.00 0.00 H new ATOM 0 HA GLN A 32 6.011 3.458 8.877 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.158 1.114 8.022 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.090 1.491 6.587 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.302 0.119 8.323 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.142 1.564 7.799 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.398 1.584 9.721 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.706 2.111 11.259 1.00 0.00 H new ATOM 452 N THR A 33 6.332 3.782 5.592 1.00 0.00 N ATOM 453 CA THR A 33 7.057 4.505 4.556 1.00 0.00 C ATOM 454 C THR A 33 6.662 5.977 4.534 1.00 0.00 C ATOM 455 O THR A 33 7.506 6.859 4.687 1.00 0.00 O ATOM 456 CB THR A 33 6.803 3.897 3.164 1.00 0.00 C ATOM 457 OG1 THR A 33 5.395 3.813 2.915 1.00 0.00 O ATOM 458 CG2 THR A 33 7.425 2.513 3.057 1.00 0.00 C ATOM 0 H THR A 33 5.657 3.104 5.239 1.00 0.00 H new ATOM 0 HA THR A 33 8.117 4.419 4.794 1.00 0.00 H new ATOM 0 HB THR A 33 7.265 4.545 2.419 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.969 3.282 3.620 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.233 2.103 2.065 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.501 2.584 3.218 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.988 1.858 3.811 1.00 0.00 H new ATOM 466 N GLY A 34 5.372 6.237 4.342 1.00 0.00 N ATOM 467 CA GLY A 34 4.888 7.604 4.304 1.00 0.00 C ATOM 468 C GLY A 34 4.228 7.949 2.983 1.00 0.00 C ATOM 469 O GLY A 34 4.655 7.482 1.928 1.00 0.00 O ATOM 0 H GLY A 34 4.654 5.525 4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.174 7.756 5.114 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.720 8.286 4.480 1.00 0.00 H new ATOM 473 N SER A 35 3.183 8.769 3.042 1.00 0.00 N ATOM 474 CA SER A 35 2.460 9.172 1.842 1.00 0.00 C ATOM 475 C SER A 35 3.408 9.784 0.815 1.00 0.00 C ATOM 476 O SER A 35 3.659 10.989 0.827 1.00 0.00 O ATOM 477 CB SER A 35 1.359 10.173 2.197 1.00 0.00 C ATOM 478 OG SER A 35 1.885 11.276 2.915 1.00 0.00 O ATOM 0 H SER A 35 2.819 9.167 3.908 1.00 0.00 H new ATOM 0 HA SER A 35 2.006 8.282 1.406 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.876 10.525 1.286 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.592 9.679 2.794 1.00 0.00 H new ATOM 0 HG SER A 35 2.670 11.628 2.445 1.00 0.00 H new ATOM 484 N ARG A 36 3.932 8.944 -0.071 1.00 0.00 N ATOM 485 CA ARG A 36 4.853 9.400 -1.105 1.00 0.00 C ATOM 486 C ARG A 36 4.427 8.889 -2.478 1.00 0.00 C ATOM 487 O ARG A 36 4.326 9.659 -3.433 1.00 0.00 O ATOM 488 CB ARG A 36 6.276 8.930 -0.793 1.00 0.00 C ATOM 489 CG ARG A 36 6.908 9.645 0.390 1.00 0.00 C ATOM 490 CD ARG A 36 8.354 9.220 0.591 1.00 0.00 C ATOM 491 NE ARG A 36 9.180 9.523 -0.575 1.00 0.00 N ATOM 492 CZ ARG A 36 9.287 8.722 -1.628 1.00 0.00 C ATOM 493 NH1 ARG A 36 8.624 7.575 -1.663 1.00 0.00 N ATOM 494 NH2 ARG A 36 10.059 9.068 -2.651 1.00 0.00 N ATOM 0 H ARG A 36 3.734 7.944 -0.094 1.00 0.00 H new ATOM 0 HA ARG A 36 4.832 10.490 -1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.260 7.859 -0.593 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.901 9.080 -1.674 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.863 10.722 0.231 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.336 9.432 1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.762 9.726 1.466 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.393 8.150 0.795 1.00 0.00 H new ATOM 0 HE ARG A 36 9.703 10.398 -0.580 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.029 7.306 -0.879 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.708 6.962 -2.474 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.571 9.950 -2.628 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.141 8.452 -3.460 1.00 0.00 H new ATOM 508 N SER A 37 4.179 7.587 -2.568 1.00 0.00 N ATOM 509 CA SER A 37 3.768 6.972 -3.825 1.00 0.00 C ATOM 510 C SER A 37 3.335 5.526 -3.607 1.00 0.00 C ATOM 511 O SER A 37 3.862 4.834 -2.735 1.00 0.00 O ATOM 512 CB SER A 37 4.910 7.027 -4.841 1.00 0.00 C ATOM 513 OG SER A 37 6.121 6.557 -4.274 1.00 0.00 O ATOM 0 H SER A 37 4.255 6.937 -1.786 1.00 0.00 H new ATOM 0 HA SER A 37 2.918 7.532 -4.214 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.655 6.424 -5.712 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.042 8.051 -5.190 1.00 0.00 H new ATOM 0 HG SER A 37 6.835 6.601 -4.944 1.00 0.00 H new ATOM 519 N ILE A 38 2.371 5.077 -4.404 1.00 0.00 N ATOM 520 CA ILE A 38 1.868 3.713 -4.299 1.00 0.00 C ATOM 521 C ILE A 38 3.013 2.707 -4.243 1.00 0.00 C ATOM 522 O ILE A 38 2.849 1.593 -3.746 1.00 0.00 O ATOM 523 CB ILE A 38 0.947 3.360 -5.482 1.00 0.00 C ATOM 524 CG1 ILE A 38 -0.213 4.355 -5.567 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.424 1.939 -5.340 1.00 0.00 C ATOM 526 CD1 ILE A 38 -1.193 4.239 -4.421 1.00 0.00 C ATOM 0 H ILE A 38 1.923 5.638 -5.129 1.00 0.00 H new ATOM 0 HA ILE A 38 1.295 3.659 -3.374 1.00 0.00 H new ATOM 0 HB ILE A 38 1.524 3.423 -6.405 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.189 5.368 -5.590 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.745 4.202 -6.506 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.225 1.704 -6.183 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.262 1.243 -5.323 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.141 1.850 -4.412 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.988 4.974 -4.546 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.623 3.237 -4.410 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.675 4.422 -3.479 1.00 0.00 H new ATOM 538 N GLU A 39 4.172 3.108 -4.755 1.00 0.00 N ATOM 539 CA GLU A 39 5.344 2.242 -4.762 1.00 0.00 C ATOM 540 C GLU A 39 5.944 2.126 -3.364 1.00 0.00 C ATOM 541 O GLU A 39 6.164 1.025 -2.860 1.00 0.00 O ATOM 542 CB GLU A 39 6.395 2.776 -5.737 1.00 0.00 C ATOM 543 CG GLU A 39 5.902 2.874 -7.171 1.00 0.00 C ATOM 544 CD GLU A 39 7.032 2.835 -8.181 1.00 0.00 C ATOM 545 OE1 GLU A 39 7.619 1.749 -8.373 1.00 0.00 O ATOM 546 OE2 GLU A 39 7.329 3.890 -8.779 1.00 0.00 O ATOM 0 H GLU A 39 4.324 4.027 -5.170 1.00 0.00 H new ATOM 0 HA GLU A 39 5.028 1.250 -5.086 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.718 3.763 -5.405 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.270 2.127 -5.706 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.213 2.054 -7.371 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.340 3.800 -7.296 1.00 0.00 H new ATOM 553 N ALA A 40 6.205 3.271 -2.742 1.00 0.00 N ATOM 554 CA ALA A 40 6.778 3.299 -1.402 1.00 0.00 C ATOM 555 C ALA A 40 6.113 2.265 -0.499 1.00 0.00 C ATOM 556 O ALA A 40 6.783 1.409 0.077 1.00 0.00 O ATOM 557 CB ALA A 40 6.646 4.691 -0.801 1.00 0.00 C ATOM 0 H ALA A 40 6.029 4.191 -3.145 1.00 0.00 H new ATOM 0 HA ALA A 40 7.836 3.048 -1.480 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.078 4.698 0.200 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.173 5.410 -1.429 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.592 4.964 -0.743 1.00 0.00 H new ATOM 563 N ALA A 41 4.792 2.352 -0.380 1.00 0.00 N ATOM 564 CA ALA A 41 4.037 1.423 0.451 1.00 0.00 C ATOM 565 C ALA A 41 4.397 -0.022 0.125 1.00 0.00 C ATOM 566 O ALA A 41 4.799 -0.786 1.004 1.00 0.00 O ATOM 567 CB ALA A 41 2.543 1.651 0.274 1.00 0.00 C ATOM 0 H ALA A 41 4.223 3.057 -0.849 1.00 0.00 H new ATOM 0 HA ALA A 41 4.300 1.609 1.492 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.991 0.950 0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.294 2.672 0.565 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.272 1.495 -0.770 1.00 0.00 H new ATOM 573 N LEU A 42 4.250 -0.392 -1.142 1.00 0.00 N ATOM 574 CA LEU A 42 4.559 -1.748 -1.584 1.00 0.00 C ATOM 575 C LEU A 42 5.985 -2.132 -1.206 1.00 0.00 C ATOM 576 O LEU A 42 6.207 -3.120 -0.506 1.00 0.00 O ATOM 577 CB LEU A 42 4.371 -1.867 -3.098 1.00 0.00 C ATOM 578 CG LEU A 42 2.950 -1.642 -3.617 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.941 -1.583 -5.137 1.00 0.00 C ATOM 580 CD2 LEU A 42 2.020 -2.738 -3.119 1.00 0.00 C ATOM 0 H LEU A 42 3.919 0.227 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 42 3.873 -2.432 -1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.032 -1.149 -3.584 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.697 -2.860 -3.408 1.00 0.00 H new ATOM 0 HG LEU A 42 2.591 -0.687 -3.234 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.922 -1.422 -5.489 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.574 -0.762 -5.473 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.320 -2.522 -5.540 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.014 -2.561 -3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.376 -3.706 -3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.003 -2.733 -2.029 1.00 0.00 H new ATOM 592 N GLU A 43 6.949 -1.343 -1.671 1.00 0.00 N ATOM 593 CA GLU A 43 8.354 -1.601 -1.380 1.00 0.00 C ATOM 594 C GLU A 43 8.524 -2.153 0.033 1.00 0.00 C ATOM 595 O GLU A 43 9.208 -3.156 0.240 1.00 0.00 O ATOM 596 CB GLU A 43 9.175 -0.319 -1.540 1.00 0.00 C ATOM 597 CG GLU A 43 9.696 -0.103 -2.950 1.00 0.00 C ATOM 598 CD GLU A 43 10.430 1.216 -3.105 1.00 0.00 C ATOM 599 OE1 GLU A 43 10.192 2.127 -2.286 1.00 0.00 O ATOM 600 OE2 GLU A 43 11.242 1.334 -4.046 1.00 0.00 O ATOM 0 H GLU A 43 6.782 -0.520 -2.250 1.00 0.00 H new ATOM 0 HA GLU A 43 8.715 -2.346 -2.089 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.560 0.534 -1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.019 -0.349 -0.850 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.366 -0.921 -3.215 1.00 0.00 H new ATOM 0 HG3 GLU A 43 8.862 -0.135 -3.651 1.00 0.00 H new ATOM 607 N TYR A 44 7.898 -1.492 1.000 1.00 0.00 N ATOM 608 CA TYR A 44 7.982 -1.914 2.393 1.00 0.00 C ATOM 609 C TYR A 44 7.427 -3.324 2.569 1.00 0.00 C ATOM 610 O TYR A 44 8.127 -4.226 3.030 1.00 0.00 O ATOM 611 CB TYR A 44 7.221 -0.938 3.290 1.00 0.00 C ATOM 612 CG TYR A 44 7.083 -1.411 4.720 1.00 0.00 C ATOM 613 CD1 TYR A 44 8.198 -1.552 5.536 1.00 0.00 C ATOM 614 CD2 TYR A 44 5.837 -1.716 5.254 1.00 0.00 C ATOM 615 CE1 TYR A 44 8.077 -1.985 6.842 1.00 0.00 C ATOM 616 CE2 TYR A 44 5.706 -2.147 6.560 1.00 0.00 C ATOM 617 CZ TYR A 44 6.829 -2.281 7.350 1.00 0.00 C ATOM 618 OH TYR A 44 6.704 -2.711 8.651 1.00 0.00 O ATOM 0 H TYR A 44 7.327 -0.661 0.845 1.00 0.00 H new ATOM 0 HA TYR A 44 9.033 -1.918 2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 44 7.733 0.024 3.282 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.227 -0.774 2.873 1.00 0.00 H new ATOM 0 HD1 TYR A 44 9.176 -1.319 5.143 1.00 0.00 H new ATOM 0 HD2 TYR A 44 4.956 -1.614 4.638 1.00 0.00 H new ATOM 0 HE1 TYR A 44 8.955 -2.091 7.462 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.730 -2.378 6.960 1.00 0.00 H new ATOM 0 HH TYR A 44 5.759 -2.875 8.852 1.00 0.00 H new ATOM 628 N ILE A 45 6.164 -3.506 2.198 1.00 0.00 N ATOM 629 CA ILE A 45 5.513 -4.805 2.313 1.00 0.00 C ATOM 630 C ILE A 45 6.359 -5.902 1.674 1.00 0.00 C ATOM 631 O ILE A 45 6.513 -6.987 2.234 1.00 0.00 O ATOM 632 CB ILE A 45 4.121 -4.798 1.655 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.231 -3.738 2.307 1.00 0.00 C ATOM 634 CG2 ILE A 45 3.479 -6.173 1.760 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.148 -3.212 1.391 1.00 0.00 C ATOM 0 H ILE A 45 5.571 -2.770 1.815 1.00 0.00 H new ATOM 0 HA ILE A 45 5.401 -5.008 3.378 1.00 0.00 H new ATOM 0 HB ILE A 45 4.235 -4.551 0.599 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.768 -4.162 3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.853 -2.906 2.637 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.496 -6.152 1.290 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.107 -6.907 1.255 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.374 -6.446 2.810 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.556 -2.465 1.919 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.604 -2.758 0.511 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.502 -4.034 1.082 1.00 0.00 H new ATOM 647 N SER A 46 6.907 -5.610 0.499 1.00 0.00 N ATOM 648 CA SER A 46 7.737 -6.571 -0.218 1.00 0.00 C ATOM 649 C SER A 46 9.035 -6.839 0.538 1.00 0.00 C ATOM 650 O SER A 46 9.475 -7.983 0.655 1.00 0.00 O ATOM 651 CB SER A 46 8.049 -6.058 -1.625 1.00 0.00 C ATOM 652 OG SER A 46 8.806 -7.007 -2.357 1.00 0.00 O ATOM 0 H SER A 46 6.791 -4.715 0.023 1.00 0.00 H new ATOM 0 HA SER A 46 7.182 -7.506 -0.295 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.119 -5.845 -2.152 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.601 -5.120 -1.560 1.00 0.00 H new ATOM 0 HG SER A 46 8.991 -6.657 -3.253 1.00 0.00 H new ATOM 658 N LYS A 47 9.644 -5.775 1.051 1.00 0.00 N ATOM 659 CA LYS A 47 10.891 -5.892 1.797 1.00 0.00 C ATOM 660 C LYS A 47 10.887 -7.143 2.670 1.00 0.00 C ATOM 661 O LYS A 47 11.866 -7.887 2.708 1.00 0.00 O ATOM 662 CB LYS A 47 11.107 -4.651 2.667 1.00 0.00 C ATOM 663 CG LYS A 47 12.567 -4.376 2.981 1.00 0.00 C ATOM 664 CD LYS A 47 12.798 -2.914 3.324 1.00 0.00 C ATOM 665 CE LYS A 47 14.109 -2.716 4.070 1.00 0.00 C ATOM 666 NZ LYS A 47 14.057 -3.289 5.444 1.00 0.00 N ATOM 0 H LYS A 47 9.293 -4.821 0.963 1.00 0.00 H new ATOM 0 HA LYS A 47 11.708 -5.973 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.683 -3.784 2.160 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.560 -4.773 3.602 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.885 -5.001 3.816 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.182 -4.651 2.124 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.806 -2.322 2.409 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.972 -2.548 3.934 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.919 -3.185 3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.336 -1.652 4.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 14.802 -2.858 6.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 13.127 -3.093 5.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 14.206 -4.317 5.397 1.00 0.00 H new ATOM 680 N MET A 48 9.779 -7.368 3.369 1.00 0.00 N ATOM 681 CA MET A 48 9.648 -8.531 4.239 1.00 0.00 C ATOM 682 C MET A 48 10.156 -9.790 3.544 1.00 0.00 C ATOM 683 O MET A 48 11.043 -10.476 4.051 1.00 0.00 O ATOM 684 CB MET A 48 8.189 -8.720 4.658 1.00 0.00 C ATOM 685 CG MET A 48 8.027 -9.410 6.002 1.00 0.00 C ATOM 686 SD MET A 48 8.673 -11.093 6.001 1.00 0.00 S ATOM 687 CE MET A 48 8.028 -11.705 7.556 1.00 0.00 C ATOM 0 H MET A 48 8.960 -6.761 3.350 1.00 0.00 H new ATOM 0 HA MET A 48 10.254 -8.358 5.128 1.00 0.00 H new ATOM 0 HB2 MET A 48 7.702 -7.746 4.698 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.673 -9.303 3.895 1.00 0.00 H new ATOM 0 HG2 MET A 48 8.540 -8.829 6.769 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.971 -9.431 6.271 1.00 0.00 H new ATOM 0 HE1 MET A 48 8.343 -12.739 7.699 1.00 0.00 H new ATOM 0 HE2 MET A 48 8.408 -11.093 8.374 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.939 -11.656 7.543 1.00 0.00 H new ATOM 697 N SER A 49 9.588 -10.089 2.380 1.00 0.00 N ATOM 698 CA SER A 49 9.980 -11.268 1.617 1.00 0.00 C ATOM 699 C SER A 49 10.402 -10.884 0.202 1.00 0.00 C ATOM 700 O SER A 49 9.616 -10.324 -0.561 1.00 0.00 O ATOM 701 CB SER A 49 8.829 -12.274 1.564 1.00 0.00 C ATOM 702 OG SER A 49 9.155 -13.379 0.739 1.00 0.00 O ATOM 0 H SER A 49 8.854 -9.530 1.945 1.00 0.00 H new ATOM 0 HA SER A 49 10.831 -11.728 2.119 1.00 0.00 H new ATOM 0 HB2 SER A 49 8.600 -12.623 2.571 1.00 0.00 H new ATOM 0 HB3 SER A 49 7.932 -11.785 1.185 1.00 0.00 H new ATOM 0 HG SER A 49 8.404 -14.008 0.723 1.00 0.00 H new ATOM 708 N GLY A 50 11.649 -11.191 -0.142 1.00 0.00 N ATOM 709 CA GLY A 50 12.154 -10.871 -1.464 1.00 0.00 C ATOM 710 C GLY A 50 12.672 -12.093 -2.197 1.00 0.00 C ATOM 711 O GLY A 50 13.869 -12.380 -2.201 1.00 0.00 O ATOM 0 H GLY A 50 12.318 -11.656 0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 50 11.360 -10.408 -2.051 1.00 0.00 H new ATOM 0 HA3 GLY A 50 12.955 -10.137 -1.376 1.00 0.00 H new ATOM 715 N PRO A 51 11.757 -12.837 -2.836 1.00 0.00 N ATOM 716 CA PRO A 51 12.104 -14.046 -3.587 1.00 0.00 C ATOM 717 C PRO A 51 12.882 -13.734 -4.861 1.00 0.00 C ATOM 718 O PRO A 51 13.438 -14.631 -5.496 1.00 0.00 O ATOM 719 CB PRO A 51 10.742 -14.655 -3.928 1.00 0.00 C ATOM 720 CG PRO A 51 9.799 -13.502 -3.922 1.00 0.00 C ATOM 721 CD PRO A 51 10.312 -12.553 -2.874 1.00 0.00 C ATOM 0 HA PRO A 51 12.752 -14.710 -3.014 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.760 -15.146 -4.901 1.00 0.00 H new ATOM 0 HB3 PRO A 51 10.451 -15.408 -3.196 1.00 0.00 H new ATOM 0 HG2 PRO A 51 9.764 -13.022 -4.900 1.00 0.00 H new ATOM 0 HG3 PRO A 51 8.785 -13.828 -3.690 1.00 0.00 H new ATOM 0 HD2 PRO A 51 10.113 -11.515 -3.140 1.00 0.00 H new ATOM 0 HD3 PRO A 51 9.842 -12.730 -1.907 1.00 0.00 H new ATOM 729 N SER A 52 12.918 -12.458 -5.229 1.00 0.00 N ATOM 730 CA SER A 52 13.626 -12.028 -6.430 1.00 0.00 C ATOM 731 C SER A 52 15.018 -11.509 -6.083 1.00 0.00 C ATOM 732 O SER A 52 16.013 -11.928 -6.674 1.00 0.00 O ATOM 733 CB SER A 52 12.830 -10.942 -7.155 1.00 0.00 C ATOM 734 OG SER A 52 11.810 -11.508 -7.961 1.00 0.00 O ATOM 0 H SER A 52 12.465 -11.703 -4.713 1.00 0.00 H new ATOM 0 HA SER A 52 13.733 -12.890 -7.088 1.00 0.00 H new ATOM 0 HB2 SER A 52 12.387 -10.264 -6.426 1.00 0.00 H new ATOM 0 HB3 SER A 52 13.501 -10.348 -7.776 1.00 0.00 H new ATOM 0 HG SER A 52 11.315 -10.793 -8.412 1.00 0.00 H new ATOM 740 N SER A 53 15.079 -10.594 -5.121 1.00 0.00 N ATOM 741 CA SER A 53 16.347 -10.013 -4.698 1.00 0.00 C ATOM 742 C SER A 53 17.142 -11.003 -3.850 1.00 0.00 C ATOM 743 O SER A 53 16.577 -11.915 -3.248 1.00 0.00 O ATOM 744 CB SER A 53 16.105 -8.727 -3.906 1.00 0.00 C ATOM 745 OG SER A 53 15.751 -7.658 -4.767 1.00 0.00 O ATOM 0 H SER A 53 14.265 -10.239 -4.620 1.00 0.00 H new ATOM 0 HA SER A 53 16.926 -9.778 -5.591 1.00 0.00 H new ATOM 0 HB2 SER A 53 15.311 -8.889 -3.177 1.00 0.00 H new ATOM 0 HB3 SER A 53 17.003 -8.466 -3.347 1.00 0.00 H new ATOM 0 HG SER A 53 15.600 -6.848 -4.237 1.00 0.00 H new ATOM 751 N GLY A 54 18.457 -10.815 -3.809 1.00 0.00 N ATOM 752 CA GLY A 54 19.309 -11.698 -3.033 1.00 0.00 C ATOM 753 C GLY A 54 20.210 -10.942 -2.077 1.00 0.00 C ATOM 754 O GLY A 54 19.745 -10.396 -1.077 1.00 0.00 O ATOM 0 H GLY A 54 18.948 -10.067 -4.299 1.00 0.00 H new ATOM 0 HA2 GLY A 54 18.688 -12.394 -2.469 1.00 0.00 H new ATOM 0 HA3 GLY A 54 19.921 -12.294 -3.710 1.00 0.00 H new TER 758 GLY A 54