USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 352 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 2 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 SER N :NH3+ -143:sc= 0.0795 (180deg=0) USER MOD Single : A 1 SER OG : rot 53:sc= 0.154 USER MOD Single : A 3 GLN : amide:sc= -1.81! C(o=-1.8!,f=-6.5!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HE2:sc= 1.16 K(o=1.2,f=-5.2!) USER MOD Single : A 11 SER OG : rot -79:sc= 0.606 USER MOD Single : A 12 HIS : no HE2:sc= -0.859 K(o=-0.74,f=-6.5!) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0206 USER MOD Single : A 17 ASN : amide:sc= -1.82 K(o=-1.8,f=-0.34) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.39 X(o=-0.39,f=-0.048) USER MOD Single : A 30 TYR OH : rot 30:sc= -0.788 USER MOD Single : A 31 THR OG1 : rot -30:sc= 0.384 USER MOD Single : A 35 ASN : amide:sc= -1.6! C(o=-1.6!,f=-4!) USER MOD Single : A 36 ASN : amide:sc= -3.42 K(o=-3.4,f=-2.3!) USER MOD Single : A 41 SER OG : rot -37:sc= 0.187 USER MOD Single : A 42 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.636 -4.201 3.223 1.00 0.00 N ATOM 2 CA SER A 1 10.271 -4.718 1.888 1.00 0.00 C ATOM 3 C SER A 1 9.411 -5.981 1.997 1.00 0.00 C ATOM 4 O SER A 1 9.914 -7.098 1.858 1.00 0.00 O ATOM 5 CB SER A 1 11.545 -5.004 1.083 1.00 0.00 C ATOM 6 OG SER A 1 12.483 -5.745 1.849 1.00 0.00 O ATOM 0 H1 SER A 1 10.631 -3.161 3.206 1.00 0.00 H new ATOM 0 H2 SER A 1 9.949 -4.539 3.926 1.00 0.00 H new ATOM 0 H3 SER A 1 11.586 -4.538 3.478 1.00 0.00 H new ATOM 0 HA SER A 1 9.680 -3.961 1.373 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.290 -5.559 0.180 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.995 -4.064 0.763 1.00 0.00 H new ATOM 0 HG SER A 1 12.050 -6.547 2.210 1.00 0.00 H new ATOM 14 N TYR A 2 8.114 -5.794 2.272 1.00 0.00 N ATOM 15 CA TYR A 2 7.140 -6.889 2.256 1.00 0.00 C ATOM 16 C TYR A 2 7.288 -7.678 0.959 1.00 0.00 C ATOM 17 O TYR A 2 7.353 -8.906 0.958 1.00 0.00 O ATOM 18 CB TYR A 2 5.723 -6.313 2.376 1.00 0.00 C ATOM 19 CG TYR A 2 4.620 -7.342 2.500 1.00 0.00 C ATOM 20 CD1 TYR A 2 4.013 -7.882 1.372 1.00 0.00 C ATOM 21 CD2 TYR A 2 4.172 -7.759 3.748 1.00 0.00 C ATOM 22 CE1 TYR A 2 2.994 -8.807 1.484 1.00 0.00 C ATOM 23 CE2 TYR A 2 3.156 -8.687 3.866 1.00 0.00 C ATOM 24 CZ TYR A 2 2.570 -9.207 2.733 1.00 0.00 C ATOM 25 OH TYR A 2 1.552 -10.125 2.846 1.00 0.00 O ATOM 0 H TYR A 2 7.714 -4.886 2.510 1.00 0.00 H new ATOM 0 HA TYR A 2 7.319 -7.558 3.098 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.687 -5.657 3.246 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.524 -5.693 1.502 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.344 -7.573 0.392 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.625 -7.351 4.639 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.532 -9.215 0.597 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.822 -9.004 4.843 1.00 0.00 H new ATOM 0 HH TYR A 2 1.374 -10.301 3.793 1.00 0.00 H new ATOM 35 N GLN A 3 7.355 -6.939 -0.133 1.00 0.00 N ATOM 36 CA GLN A 3 7.717 -7.471 -1.419 1.00 0.00 C ATOM 37 C GLN A 3 8.854 -6.588 -1.914 1.00 0.00 C ATOM 38 O GLN A 3 9.154 -5.585 -1.259 1.00 0.00 O ATOM 39 CB GLN A 3 6.509 -7.435 -2.369 1.00 0.00 C ATOM 40 CG GLN A 3 6.549 -8.453 -3.504 1.00 0.00 C ATOM 41 CD GLN A 3 6.500 -9.899 -3.028 1.00 0.00 C ATOM 42 OE1 GLN A 3 6.981 -10.235 -1.946 1.00 0.00 O ATOM 43 NE2 GLN A 3 5.909 -10.763 -3.835 1.00 0.00 N ATOM 0 H GLN A 3 7.155 -5.939 -0.144 1.00 0.00 H new ATOM 0 HA GLN A 3 8.029 -8.514 -1.367 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.603 -7.599 -1.786 1.00 0.00 H new ATOM 0 HB3 GLN A 3 6.434 -6.436 -2.800 1.00 0.00 H new ATOM 0 HG2 GLN A 3 5.709 -8.271 -4.174 1.00 0.00 H new ATOM 0 HG3 GLN A 3 7.459 -8.301 -4.085 1.00 0.00 H new ATOM 0 HE21 GLN A 3 5.522 -10.448 -4.724 1.00 0.00 H new ATOM 0 HE22 GLN A 3 5.840 -11.745 -3.568 1.00 0.00 H new ATOM 52 N ARG A 4 9.496 -6.938 -3.013 1.00 0.00 N ATOM 53 CA ARG A 4 10.623 -6.153 -3.518 1.00 0.00 C ATOM 54 C ARG A 4 10.277 -4.668 -3.681 1.00 0.00 C ATOM 55 O ARG A 4 9.108 -4.288 -3.739 1.00 0.00 O ATOM 56 CB ARG A 4 11.120 -6.745 -4.836 1.00 0.00 C ATOM 57 CG ARG A 4 10.055 -6.881 -5.912 1.00 0.00 C ATOM 58 CD ARG A 4 9.886 -5.610 -6.740 1.00 0.00 C ATOM 59 NE ARG A 4 11.149 -4.930 -7.025 1.00 0.00 N ATOM 60 CZ ARG A 4 11.571 -4.610 -8.250 1.00 0.00 C ATOM 61 NH1 ARG A 4 10.897 -5.011 -9.324 1.00 0.00 N ATOM 62 NH2 ARG A 4 12.680 -3.900 -8.399 1.00 0.00 N ATOM 0 H ARG A 4 9.263 -7.756 -3.576 1.00 0.00 H new ATOM 0 HA ARG A 4 11.420 -6.206 -2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 4 11.926 -6.119 -5.219 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.546 -7.729 -4.639 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.316 -7.708 -6.573 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.103 -7.134 -5.445 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.397 -5.861 -7.681 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.225 -4.925 -6.209 1.00 0.00 H new ATOM 0 HE ARG A 4 11.747 -4.684 -6.236 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.050 -5.568 -9.216 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.228 -4.761 -10.256 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.208 -3.600 -7.579 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.006 -3.653 -9.334 1.00 0.00 H new ATOM 76 N ILE A 5 11.311 -3.845 -3.763 1.00 0.00 N ATOM 77 CA ILE A 5 11.169 -2.395 -3.818 1.00 0.00 C ATOM 78 C ILE A 5 11.221 -1.913 -5.265 1.00 0.00 C ATOM 79 O ILE A 5 12.185 -2.188 -5.980 1.00 0.00 O ATOM 80 CB ILE A 5 12.290 -1.714 -2.997 1.00 0.00 C ATOM 81 CG1 ILE A 5 12.188 -2.098 -1.517 1.00 0.00 C ATOM 82 CG2 ILE A 5 12.250 -0.207 -3.160 1.00 0.00 C ATOM 83 CD1 ILE A 5 10.893 -1.673 -0.856 1.00 0.00 C ATOM 0 H ILE A 5 12.279 -4.165 -3.794 1.00 0.00 H new ATOM 0 HA ILE A 5 10.204 -2.126 -3.389 1.00 0.00 H new ATOM 0 HB ILE A 5 13.247 -2.069 -3.381 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.293 -3.179 -1.425 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.023 -1.650 -0.978 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.049 0.244 -2.572 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.384 0.049 -4.211 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.288 0.171 -2.815 1.00 0.00 H new ATOM 0 HD11 ILE A 5 10.900 -1.982 0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.794 -0.589 -0.914 1.00 0.00 H new ATOM 0 HD13 ILE A 5 10.052 -2.142 -1.368 1.00 0.00 H new ATOM 95 N ARG A 6 10.186 -1.200 -5.701 1.00 0.00 N ATOM 96 CA ARG A 6 10.053 -0.865 -7.112 1.00 0.00 C ATOM 97 C ARG A 6 10.275 0.627 -7.394 1.00 0.00 C ATOM 98 O ARG A 6 11.388 1.048 -7.701 1.00 0.00 O ATOM 99 CB ARG A 6 8.674 -1.285 -7.640 1.00 0.00 C ATOM 100 CG ARG A 6 8.325 -2.743 -7.423 1.00 0.00 C ATOM 101 CD ARG A 6 7.677 -2.934 -6.062 1.00 0.00 C ATOM 102 NE ARG A 6 7.342 -4.327 -5.758 1.00 0.00 N ATOM 103 CZ ARG A 6 6.468 -5.085 -6.438 1.00 0.00 C ATOM 104 NH1 ARG A 6 5.861 -4.628 -7.526 1.00 0.00 N ATOM 105 NH2 ARG A 6 6.220 -6.320 -6.032 1.00 0.00 N ATOM 0 H ARG A 6 9.437 -0.848 -5.105 1.00 0.00 H new ATOM 0 HA ARG A 6 10.835 -1.418 -7.633 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.914 -0.669 -7.159 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.629 -1.071 -8.708 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.647 -3.082 -8.207 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.225 -3.354 -7.494 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.350 -2.556 -5.293 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.769 -2.333 -6.014 1.00 0.00 H new ATOM 0 HE ARG A 6 7.813 -4.757 -4.962 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.056 -3.684 -7.860 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.200 -5.221 -8.028 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.692 -6.690 -5.207 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.557 -6.902 -6.544 1.00 0.00 H new ATOM 119 N SER A 7 9.216 1.420 -7.260 1.00 0.00 N ATOM 120 CA SER A 7 9.198 2.787 -7.779 1.00 0.00 C ATOM 121 C SER A 7 9.987 3.768 -6.910 1.00 0.00 C ATOM 122 O SER A 7 10.552 4.738 -7.417 1.00 0.00 O ATOM 123 CB SER A 7 7.749 3.253 -7.909 1.00 0.00 C ATOM 124 OG SER A 7 6.980 2.289 -8.608 1.00 0.00 O ATOM 0 H SER A 7 8.354 1.139 -6.794 1.00 0.00 H new ATOM 0 HA SER A 7 9.687 2.774 -8.753 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.324 3.419 -6.919 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.713 4.207 -8.435 1.00 0.00 H new ATOM 0 HG SER A 7 6.054 2.601 -8.682 1.00 0.00 H new ATOM 130 N ASP A 8 10.039 3.515 -5.614 1.00 0.00 N ATOM 131 CA ASP A 8 10.674 4.453 -4.691 1.00 0.00 C ATOM 132 C ASP A 8 11.202 3.725 -3.476 1.00 0.00 C ATOM 133 O ASP A 8 11.195 2.502 -3.448 1.00 0.00 O ATOM 134 CB ASP A 8 9.687 5.528 -4.247 1.00 0.00 C ATOM 135 CG ASP A 8 10.371 6.823 -3.852 1.00 0.00 C ATOM 136 OD1 ASP A 8 10.642 7.016 -2.646 1.00 0.00 O ATOM 137 OD2 ASP A 8 10.647 7.647 -4.746 1.00 0.00 O ATOM 0 H ASP A 8 9.655 2.678 -5.175 1.00 0.00 H new ATOM 0 HA ASP A 8 11.503 4.927 -5.216 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.983 5.726 -5.055 1.00 0.00 H new ATOM 0 HB3 ASP A 8 9.106 5.156 -3.403 1.00 0.00 H new ATOM 142 N HIS A 9 11.604 4.486 -2.464 1.00 0.00 N ATOM 143 CA HIS A 9 12.260 3.957 -1.286 1.00 0.00 C ATOM 144 C HIS A 9 11.474 2.813 -0.659 1.00 0.00 C ATOM 145 O HIS A 9 12.047 1.805 -0.248 1.00 0.00 O ATOM 146 CB HIS A 9 12.445 5.072 -0.260 1.00 0.00 C ATOM 147 CG HIS A 9 13.368 6.167 -0.694 1.00 0.00 C ATOM 148 ND1 HIS A 9 12.947 7.264 -1.416 1.00 0.00 N ATOM 149 CD2 HIS A 9 14.693 6.343 -0.487 1.00 0.00 C ATOM 150 CE1 HIS A 9 13.972 8.065 -1.631 1.00 0.00 C ATOM 151 NE2 HIS A 9 15.042 7.529 -1.079 1.00 0.00 N ATOM 0 H HIS A 9 11.480 5.498 -2.444 1.00 0.00 H new ATOM 0 HA HIS A 9 13.228 3.563 -1.595 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.471 5.504 -0.032 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.826 4.638 0.665 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.992 7.430 -1.734 1.00 0.00 H new ATOM 0 HD2 HIS A 9 15.353 5.674 0.045 1.00 0.00 H new ATOM 0 HE1 HIS A 9 13.940 9.001 -2.168 1.00 0.00 H new ATOM 160 N ASP A 10 10.162 2.967 -0.607 1.00 0.00 N ATOM 161 CA ASP A 10 9.310 1.982 0.042 1.00 0.00 C ATOM 162 C ASP A 10 8.137 1.591 -0.835 1.00 0.00 C ATOM 163 O ASP A 10 7.196 0.961 -0.368 1.00 0.00 O ATOM 164 CB ASP A 10 8.775 2.520 1.368 1.00 0.00 C ATOM 165 CG ASP A 10 9.739 2.336 2.516 1.00 0.00 C ATOM 166 OD1 ASP A 10 10.074 3.340 3.182 1.00 0.00 O ATOM 167 OD2 ASP A 10 10.162 1.188 2.764 1.00 0.00 O ATOM 0 H ASP A 10 9.663 3.763 -1.005 1.00 0.00 H new ATOM 0 HA ASP A 10 9.926 1.100 0.221 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.549 3.581 1.258 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.837 2.017 1.605 1.00 0.00 H new ATOM 172 N SER A 11 8.189 1.954 -2.104 1.00 0.00 N ATOM 173 CA SER A 11 7.063 1.712 -2.992 1.00 0.00 C ATOM 174 C SER A 11 7.017 0.242 -3.399 1.00 0.00 C ATOM 175 O SER A 11 7.769 -0.203 -4.273 1.00 0.00 O ATOM 176 CB SER A 11 7.147 2.617 -4.223 1.00 0.00 C ATOM 177 OG SER A 11 5.959 2.574 -4.983 1.00 0.00 O ATOM 0 H SER A 11 8.989 2.413 -2.541 1.00 0.00 H new ATOM 0 HA SER A 11 6.141 1.949 -2.461 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.341 3.642 -3.909 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.988 2.309 -4.844 1.00 0.00 H new ATOM 0 HG SER A 11 5.949 1.761 -5.529 1.00 0.00 H new ATOM 183 N HIS A 12 6.155 -0.512 -2.728 1.00 0.00 N ATOM 184 CA HIS A 12 5.964 -1.919 -3.029 1.00 0.00 C ATOM 185 C HIS A 12 4.530 -2.332 -2.774 1.00 0.00 C ATOM 186 O HIS A 12 3.730 -1.555 -2.261 1.00 0.00 O ATOM 187 CB HIS A 12 6.900 -2.808 -2.199 1.00 0.00 C ATOM 188 CG HIS A 12 6.757 -2.673 -0.699 1.00 0.00 C ATOM 189 ND1 HIS A 12 5.813 -3.357 0.045 1.00 0.00 N ATOM 190 CD2 HIS A 12 7.463 -1.941 0.196 1.00 0.00 C ATOM 191 CE1 HIS A 12 5.953 -3.045 1.324 1.00 0.00 C ATOM 192 NE2 HIS A 12 6.945 -2.193 1.438 1.00 0.00 N ATOM 0 H HIS A 12 5.574 -0.165 -1.965 1.00 0.00 H new ATOM 0 HA HIS A 12 6.201 -2.054 -4.084 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.723 -3.848 -2.472 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.930 -2.577 -2.472 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.118 -4.001 -0.332 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.286 -1.279 -0.029 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.352 -3.427 2.136 1.00 0.00 H new ATOM 201 N SER A 13 4.217 -3.559 -3.145 1.00 0.00 N ATOM 202 CA SER A 13 2.921 -4.134 -2.858 1.00 0.00 C ATOM 203 C SER A 13 2.873 -4.635 -1.420 1.00 0.00 C ATOM 204 O SER A 13 3.899 -5.014 -0.844 1.00 0.00 O ATOM 205 CB SER A 13 2.637 -5.278 -3.834 1.00 0.00 C ATOM 206 OG SER A 13 3.737 -6.172 -3.896 1.00 0.00 O ATOM 0 H SER A 13 4.850 -4.179 -3.650 1.00 0.00 H new ATOM 0 HA SER A 13 2.155 -3.368 -2.980 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.742 -5.816 -3.520 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.435 -4.874 -4.826 1.00 0.00 H new ATOM 0 HG SER A 13 3.535 -6.897 -4.524 1.00 0.00 H new ATOM 212 N CYS A 14 1.693 -4.600 -0.839 1.00 0.00 N ATOM 213 CA CYS A 14 1.473 -5.123 0.494 1.00 0.00 C ATOM 214 C CYS A 14 0.150 -5.870 0.527 1.00 0.00 C ATOM 215 O CYS A 14 -0.595 -5.848 -0.454 1.00 0.00 O ATOM 216 CB CYS A 14 1.476 -3.991 1.519 1.00 0.00 C ATOM 217 SG CYS A 14 0.256 -2.678 1.197 1.00 0.00 S ATOM 0 H CYS A 14 0.859 -4.209 -1.276 1.00 0.00 H new ATOM 0 HA CYS A 14 2.280 -5.810 0.750 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.286 -4.412 2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.471 -3.546 1.548 1.00 0.00 H new ATOM 222 N ALA A 15 -0.125 -6.538 1.643 1.00 0.00 N ATOM 223 CA ALA A 15 -1.367 -7.289 1.821 1.00 0.00 C ATOM 224 C ALA A 15 -1.601 -8.286 0.686 1.00 0.00 C ATOM 225 O ALA A 15 -2.738 -8.538 0.311 1.00 0.00 O ATOM 226 CB ALA A 15 -2.553 -6.338 1.927 1.00 0.00 C ATOM 0 H ALA A 15 0.502 -6.575 2.447 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.271 -7.855 2.748 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.470 -6.913 2.059 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.413 -5.676 2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.626 -5.744 1.016 1.00 0.00 H new ATOM 232 N ASN A 16 -0.515 -8.828 0.132 1.00 0.00 N ATOM 233 CA ASN A 16 -0.588 -9.792 -0.967 1.00 0.00 C ATOM 234 C ASN A 16 -1.284 -9.184 -2.176 1.00 0.00 C ATOM 235 O ASN A 16 -2.346 -9.649 -2.583 1.00 0.00 O ATOM 236 CB ASN A 16 -1.306 -11.080 -0.539 1.00 0.00 C ATOM 237 CG ASN A 16 -0.489 -11.918 0.426 1.00 0.00 C ATOM 238 OD1 ASN A 16 0.367 -12.703 0.015 1.00 0.00 O ATOM 239 ND2 ASN A 16 -0.768 -11.788 1.713 1.00 0.00 N ATOM 0 H ASN A 16 0.436 -8.612 0.431 1.00 0.00 H new ATOM 0 HA ASN A 16 0.435 -10.048 -1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.257 -10.822 -0.073 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.535 -11.674 -1.424 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.267 -12.349 2.403 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.484 -11.127 2.015 1.00 0.00 H new ATOM 246 N ASN A 17 -0.677 -8.126 -2.724 1.00 0.00 N ATOM 247 CA ASN A 17 -1.216 -7.382 -3.874 1.00 0.00 C ATOM 248 C ASN A 17 -2.271 -6.370 -3.434 1.00 0.00 C ATOM 249 O ASN A 17 -2.398 -5.300 -4.032 1.00 0.00 O ATOM 250 CB ASN A 17 -1.822 -8.314 -4.945 1.00 0.00 C ATOM 251 CG ASN A 17 -3.191 -7.831 -5.405 1.00 0.00 C ATOM 252 OD1 ASN A 17 -3.319 -7.154 -6.427 1.00 0.00 O ATOM 253 ND2 ASN A 17 -4.214 -8.158 -4.625 1.00 0.00 N ATOM 0 H ASN A 17 0.210 -7.757 -2.381 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.370 -6.856 -4.317 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.150 -8.370 -5.801 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.909 -9.323 -4.542 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.156 -7.847 -4.862 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.058 -8.721 -3.789 1.00 0.00 H new ATOM 260 N ARG A 18 -3.013 -6.706 -2.381 1.00 0.00 N ATOM 261 CA ARG A 18 -4.177 -5.935 -1.969 1.00 0.00 C ATOM 262 C ARG A 18 -3.778 -4.647 -1.271 1.00 0.00 C ATOM 263 O ARG A 18 -4.518 -4.135 -0.450 1.00 0.00 O ATOM 264 CB ARG A 18 -5.072 -6.775 -1.052 1.00 0.00 C ATOM 265 CG ARG A 18 -5.717 -7.958 -1.754 1.00 0.00 C ATOM 266 CD ARG A 18 -4.992 -9.265 -1.492 1.00 0.00 C ATOM 267 NE ARG A 18 -5.210 -9.775 -0.141 1.00 0.00 N ATOM 268 CZ ARG A 18 -5.519 -11.040 0.138 1.00 0.00 C ATOM 269 NH1 ARG A 18 -5.696 -11.919 -0.843 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.656 -11.424 1.398 1.00 0.00 N ATOM 0 H ARG A 18 -2.823 -7.518 -1.793 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.732 -5.669 -2.869 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.479 -7.139 -0.213 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.853 -6.138 -0.637 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.752 -8.050 -1.425 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.740 -7.769 -2.827 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.325 -10.010 -2.214 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.924 -9.120 -1.652 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.120 -9.122 0.637 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.595 -11.626 -1.815 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.933 -12.887 -0.624 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.525 -10.751 2.153 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.893 -12.393 1.613 1.00 0.00 H new ATOM 284 N GLY A 19 -2.610 -4.143 -1.615 1.00 0.00 N ATOM 285 CA GLY A 19 -2.087 -2.931 -1.028 1.00 0.00 C ATOM 286 C GLY A 19 -0.902 -2.406 -1.818 1.00 0.00 C ATOM 287 O GLY A 19 -0.128 -3.197 -2.361 1.00 0.00 O ATOM 0 H GLY A 19 -1.997 -4.566 -2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.870 -2.173 -0.994 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.785 -3.123 0.001 1.00 0.00 H new ATOM 291 N TRP A 20 -0.768 -1.089 -1.930 1.00 0.00 N ATOM 292 CA TRP A 20 0.445 -0.507 -2.493 1.00 0.00 C ATOM 293 C TRP A 20 0.948 0.622 -1.618 1.00 0.00 C ATOM 294 O TRP A 20 0.174 1.436 -1.126 1.00 0.00 O ATOM 295 CB TRP A 20 0.261 0.038 -3.912 1.00 0.00 C ATOM 296 CG TRP A 20 1.593 0.288 -4.558 1.00 0.00 C ATOM 297 CD1 TRP A 20 2.278 1.466 -4.586 1.00 0.00 C ATOM 298 CD2 TRP A 20 2.431 -0.670 -5.214 1.00 0.00 C ATOM 299 NE1 TRP A 20 3.471 1.308 -5.220 1.00 0.00 N ATOM 300 CE2 TRP A 20 3.594 0.008 -5.618 1.00 0.00 C ATOM 301 CE3 TRP A 20 2.313 -2.032 -5.503 1.00 0.00 C ATOM 302 CZ2 TRP A 20 4.630 -0.629 -6.290 1.00 0.00 C ATOM 303 CZ3 TRP A 20 3.346 -2.659 -6.170 1.00 0.00 C ATOM 304 CH2 TRP A 20 4.490 -1.957 -6.554 1.00 0.00 C ATOM 0 H TRP A 20 -1.474 -0.412 -1.643 1.00 0.00 H new ATOM 0 HA TRP A 20 1.166 -1.324 -2.536 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.311 -0.672 -4.509 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.314 0.964 -3.880 1.00 0.00 H new ATOM 0 HD1 TRP A 20 1.923 2.395 -4.164 1.00 0.00 H new ATOM 0 HE1 TRP A 20 4.162 2.042 -5.373 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.431 -2.583 -5.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 5.515 -0.089 -6.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.268 -3.712 -6.399 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.281 -2.479 -7.072 1.00 0.00 H new ATOM 315 N CYS A 21 2.248 0.671 -1.451 1.00 0.00 N ATOM 316 CA CYS A 21 2.887 1.721 -0.689 1.00 0.00 C ATOM 317 C CYS A 21 2.996 2.994 -1.516 1.00 0.00 C ATOM 318 O CYS A 21 3.934 3.169 -2.296 1.00 0.00 O ATOM 319 CB CYS A 21 4.257 1.245 -0.251 1.00 0.00 C ATOM 320 SG CYS A 21 4.225 -0.407 0.514 1.00 0.00 S ATOM 0 H CYS A 21 2.895 -0.016 -1.839 1.00 0.00 H new ATOM 0 HA CYS A 21 2.286 1.950 0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.922 1.227 -1.114 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.674 1.960 0.458 1.00 0.00 H new ATOM 325 N ARG A 22 2.027 3.874 -1.338 1.00 0.00 N ATOM 326 CA ARG A 22 1.970 5.126 -2.074 1.00 0.00 C ATOM 327 C ARG A 22 2.014 6.293 -1.093 1.00 0.00 C ATOM 328 O ARG A 22 1.687 6.130 0.083 1.00 0.00 O ATOM 329 CB ARG A 22 0.674 5.208 -2.890 1.00 0.00 C ATOM 330 CG ARG A 22 0.437 4.065 -3.858 1.00 0.00 C ATOM 331 CD ARG A 22 -0.858 4.278 -4.621 1.00 0.00 C ATOM 332 NE ARG A 22 -1.388 3.060 -5.227 1.00 0.00 N ATOM 333 CZ ARG A 22 -0.885 2.458 -6.299 1.00 0.00 C ATOM 334 NH1 ARG A 22 0.209 2.923 -6.888 1.00 0.00 N ATOM 335 NH2 ARG A 22 -1.501 1.391 -6.788 1.00 0.00 N ATOM 0 H ARG A 22 1.258 3.742 -0.681 1.00 0.00 H new ATOM 0 HA ARG A 22 2.823 5.173 -2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.167 5.256 -2.199 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.678 6.142 -3.452 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.271 3.993 -4.557 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.395 3.122 -3.314 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.605 4.691 -3.943 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.692 5.020 -5.402 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.209 2.638 -4.793 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.674 3.752 -6.518 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.585 2.451 -7.711 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.349 1.043 -6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.127 0.918 -7.611 1.00 0.00 H new ATOM 349 N PRO A 23 2.444 7.481 -1.553 1.00 0.00 N ATOM 350 CA PRO A 23 2.415 8.694 -0.734 1.00 0.00 C ATOM 351 C PRO A 23 1.016 9.294 -0.675 1.00 0.00 C ATOM 352 O PRO A 23 0.705 10.113 0.189 1.00 0.00 O ATOM 353 CB PRO A 23 3.365 9.640 -1.465 1.00 0.00 C ATOM 354 CG PRO A 23 3.323 9.204 -2.892 1.00 0.00 C ATOM 355 CD PRO A 23 3.021 7.726 -2.890 1.00 0.00 C ATOM 0 HA PRO A 23 2.701 8.503 0.300 1.00 0.00 H new ATOM 0 HB2 PRO A 23 3.047 10.677 -1.360 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.375 9.574 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.559 9.754 -3.441 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.275 9.403 -3.385 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.320 7.461 -3.682 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.922 7.134 -3.050 1.00 0.00 H new ATOM 363 N THR A 24 0.183 8.877 -1.614 1.00 0.00 N ATOM 364 CA THR A 24 -1.189 9.335 -1.701 1.00 0.00 C ATOM 365 C THR A 24 -2.037 8.281 -2.399 1.00 0.00 C ATOM 366 O THR A 24 -1.635 7.723 -3.421 1.00 0.00 O ATOM 367 CB THR A 24 -1.292 10.684 -2.451 1.00 0.00 C ATOM 368 OG1 THR A 24 -2.665 11.022 -2.689 1.00 0.00 O ATOM 369 CG2 THR A 24 -0.536 10.638 -3.770 1.00 0.00 C ATOM 0 H THR A 24 0.443 8.208 -2.339 1.00 0.00 H new ATOM 0 HA THR A 24 -1.560 9.491 -0.688 1.00 0.00 H new ATOM 0 HB THR A 24 -0.839 11.450 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.714 11.879 -3.163 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.626 11.600 -4.275 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.516 10.426 -3.579 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.955 9.856 -4.403 1.00 0.00 H new ATOM 377 N CYS A 25 -3.193 7.996 -1.831 1.00 0.00 N ATOM 378 CA CYS A 25 -4.081 6.986 -2.377 1.00 0.00 C ATOM 379 C CYS A 25 -4.926 7.562 -3.501 1.00 0.00 C ATOM 380 O CYS A 25 -5.387 8.704 -3.422 1.00 0.00 O ATOM 381 CB CYS A 25 -4.965 6.439 -1.260 1.00 0.00 C ATOM 382 SG CYS A 25 -4.012 5.769 0.147 1.00 0.00 S ATOM 0 H CYS A 25 -3.541 8.452 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.487 6.173 -2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.620 7.233 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.606 5.655 -1.663 1.00 0.00 H new ATOM 387 N PHE A 26 -5.110 6.774 -4.551 1.00 0.00 N ATOM 388 CA PHE A 26 -5.885 7.203 -5.705 1.00 0.00 C ATOM 389 C PHE A 26 -7.374 7.042 -5.432 1.00 0.00 C ATOM 390 O PHE A 26 -7.772 6.499 -4.398 1.00 0.00 O ATOM 391 CB PHE A 26 -5.479 6.400 -6.940 1.00 0.00 C ATOM 392 CG PHE A 26 -4.080 6.684 -7.403 1.00 0.00 C ATOM 393 CD1 PHE A 26 -3.055 5.793 -7.139 1.00 0.00 C ATOM 394 CD2 PHE A 26 -3.792 7.844 -8.100 1.00 0.00 C ATOM 395 CE1 PHE A 26 -1.768 6.053 -7.564 1.00 0.00 C ATOM 396 CE2 PHE A 26 -2.506 8.110 -8.527 1.00 0.00 C ATOM 397 CZ PHE A 26 -1.492 7.212 -8.258 1.00 0.00 C ATOM 0 H PHE A 26 -4.731 5.830 -4.627 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.681 8.257 -5.892 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.572 5.337 -6.719 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.174 6.619 -7.751 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.264 4.884 -6.594 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.582 8.549 -8.312 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.977 5.349 -7.353 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.294 9.019 -9.070 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.485 7.417 -8.590 1.00 0.00 H new ATOM 407 N SER A 27 -8.195 7.500 -6.370 1.00 0.00 N ATOM 408 CA SER A 27 -9.646 7.506 -6.203 1.00 0.00 C ATOM 409 C SER A 27 -10.252 6.114 -6.416 1.00 0.00 C ATOM 410 O SER A 27 -11.326 5.972 -7.004 1.00 0.00 O ATOM 411 CB SER A 27 -10.262 8.513 -7.175 1.00 0.00 C ATOM 412 OG SER A 27 -9.659 9.789 -7.029 1.00 0.00 O ATOM 0 H SER A 27 -7.877 7.876 -7.263 1.00 0.00 H new ATOM 0 HA SER A 27 -9.871 7.799 -5.177 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.135 8.161 -8.199 1.00 0.00 H new ATOM 0 HB3 SER A 27 -11.334 8.590 -6.995 1.00 0.00 H new ATOM 0 HG SER A 27 -10.066 10.418 -7.661 1.00 0.00 H new ATOM 418 N HIS A 28 -9.554 5.096 -5.926 1.00 0.00 N ATOM 419 CA HIS A 28 -10.035 3.721 -5.976 1.00 0.00 C ATOM 420 C HIS A 28 -9.331 2.898 -4.910 1.00 0.00 C ATOM 421 O HIS A 28 -9.210 1.680 -5.031 1.00 0.00 O ATOM 422 CB HIS A 28 -9.799 3.083 -7.353 1.00 0.00 C ATOM 423 CG HIS A 28 -8.351 2.880 -7.706 1.00 0.00 C ATOM 424 ND1 HIS A 28 -7.784 1.632 -7.844 1.00 0.00 N ATOM 425 CD2 HIS A 28 -7.358 3.768 -7.946 1.00 0.00 C ATOM 426 CE1 HIS A 28 -6.508 1.761 -8.152 1.00 0.00 C ATOM 427 NE2 HIS A 28 -6.224 3.046 -8.221 1.00 0.00 N ATOM 0 H HIS A 28 -8.641 5.200 -5.484 1.00 0.00 H new ATOM 0 HA HIS A 28 -11.110 3.736 -5.794 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.306 2.119 -7.384 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.261 3.711 -8.115 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.443 4.844 -7.925 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.814 0.951 -8.319 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -5.310 3.440 -8.443 1.00 0.00 H new ATOM 436 N GLU A 29 -8.861 3.573 -3.872 1.00 0.00 N ATOM 437 CA GLU A 29 -8.035 2.940 -2.854 1.00 0.00 C ATOM 438 C GLU A 29 -8.326 3.534 -1.480 1.00 0.00 C ATOM 439 O GLU A 29 -9.114 4.471 -1.352 1.00 0.00 O ATOM 440 CB GLU A 29 -6.552 3.126 -3.182 1.00 0.00 C ATOM 441 CG GLU A 29 -6.122 2.515 -4.509 1.00 0.00 C ATOM 442 CD GLU A 29 -4.708 2.893 -4.897 1.00 0.00 C ATOM 443 OE1 GLU A 29 -4.345 4.076 -4.729 1.00 0.00 O ATOM 444 OE2 GLU A 29 -3.966 2.019 -5.393 1.00 0.00 O ATOM 0 H GLU A 29 -9.039 4.565 -3.712 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.272 1.876 -2.840 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.326 4.192 -3.196 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.957 2.685 -2.382 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.199 1.430 -4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.808 2.838 -5.292 1.00 0.00 H new ATOM 451 N TYR A 30 -7.685 2.986 -0.459 1.00 0.00 N ATOM 452 CA TYR A 30 -7.835 3.480 0.901 1.00 0.00 C ATOM 453 C TYR A 30 -6.553 3.241 1.690 1.00 0.00 C ATOM 454 O TYR A 30 -5.748 2.384 1.328 1.00 0.00 O ATOM 455 CB TYR A 30 -9.019 2.795 1.589 1.00 0.00 C ATOM 456 CG TYR A 30 -8.848 1.306 1.802 1.00 0.00 C ATOM 457 CD1 TYR A 30 -9.296 0.385 0.857 1.00 0.00 C ATOM 458 CD2 TYR A 30 -8.256 0.821 2.961 1.00 0.00 C ATOM 459 CE1 TYR A 30 -9.161 -0.974 1.071 1.00 0.00 C ATOM 460 CE2 TYR A 30 -8.110 -0.528 3.176 1.00 0.00 C ATOM 461 CZ TYR A 30 -8.566 -1.421 2.234 1.00 0.00 C ATOM 462 OH TYR A 30 -8.429 -2.767 2.462 1.00 0.00 O ATOM 0 H TYR A 30 -7.051 2.192 -0.548 1.00 0.00 H new ATOM 0 HA TYR A 30 -8.029 4.552 0.865 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -9.185 3.270 2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -9.916 2.963 0.993 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -9.755 0.738 -0.055 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -7.904 1.518 3.707 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -9.518 -1.680 0.335 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -7.640 -0.886 4.080 1.00 0.00 H new ATOM 0 HH TYR A 30 -8.337 -3.236 1.606 1.00 0.00 H new ATOM 472 N THR A 31 -6.370 3.995 2.764 1.00 0.00 N ATOM 473 CA THR A 31 -5.170 3.883 3.579 1.00 0.00 C ATOM 474 C THR A 31 -5.283 2.745 4.587 1.00 0.00 C ATOM 475 O THR A 31 -6.062 2.812 5.538 1.00 0.00 O ATOM 476 CB THR A 31 -4.891 5.193 4.339 1.00 0.00 C ATOM 477 OG1 THR A 31 -4.917 6.302 3.428 1.00 0.00 O ATOM 478 CG2 THR A 31 -3.538 5.138 5.031 1.00 0.00 C ATOM 0 H THR A 31 -7.039 4.692 3.092 1.00 0.00 H new ATOM 0 HA THR A 31 -4.346 3.675 2.896 1.00 0.00 H new ATOM 0 HB THR A 31 -5.666 5.321 5.095 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.636 6.001 2.539 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.362 6.074 5.561 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.526 4.311 5.741 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.755 4.990 4.288 1.00 0.00 H new ATOM 486 N ASP A 32 -4.512 1.698 4.357 1.00 0.00 N ATOM 487 CA ASP A 32 -4.391 0.608 5.306 1.00 0.00 C ATOM 488 C ASP A 32 -3.216 0.886 6.224 1.00 0.00 C ATOM 489 O ASP A 32 -2.095 1.092 5.756 1.00 0.00 O ATOM 490 CB ASP A 32 -4.175 -0.714 4.580 1.00 0.00 C ATOM 491 CG ASP A 32 -4.308 -1.918 5.488 1.00 0.00 C ATOM 492 OD1 ASP A 32 -5.452 -2.383 5.698 1.00 0.00 O ATOM 493 OD2 ASP A 32 -3.273 -2.414 5.972 1.00 0.00 O ATOM 0 H ASP A 32 -3.955 1.580 3.511 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.311 0.534 5.886 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.897 -0.798 3.767 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.183 -0.715 4.127 1.00 0.00 H new ATOM 498 N TRP A 33 -3.477 0.915 7.518 1.00 0.00 N ATOM 499 CA TRP A 33 -2.468 1.272 8.499 1.00 0.00 C ATOM 500 C TRP A 33 -1.692 0.058 8.969 1.00 0.00 C ATOM 501 O TRP A 33 -0.590 0.173 9.508 1.00 0.00 O ATOM 502 CB TRP A 33 -3.145 1.991 9.648 1.00 0.00 C ATOM 503 CG TRP A 33 -3.550 3.350 9.218 1.00 0.00 C ATOM 504 CD1 TRP A 33 -4.777 3.762 8.798 1.00 0.00 C ATOM 505 CD2 TRP A 33 -2.678 4.458 9.084 1.00 0.00 C ATOM 506 NE1 TRP A 33 -4.724 5.089 8.441 1.00 0.00 N ATOM 507 CE2 TRP A 33 -3.437 5.538 8.606 1.00 0.00 C ATOM 508 CE3 TRP A 33 -1.324 4.634 9.339 1.00 0.00 C ATOM 509 CZ2 TRP A 33 -2.872 6.788 8.371 1.00 0.00 C ATOM 510 CZ3 TRP A 33 -0.762 5.867 9.103 1.00 0.00 C ATOM 511 CH2 TRP A 33 -1.533 6.930 8.623 1.00 0.00 C ATOM 0 H TRP A 33 -4.389 0.693 7.917 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.736 1.938 8.042 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -4.018 1.428 9.978 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -2.467 2.055 10.499 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -5.659 3.141 8.752 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.510 5.647 8.109 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.724 3.819 9.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.465 7.613 8.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.291 6.016 9.291 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.062 7.886 8.447 1.00 0.00 H new ATOM 522 N PHE A 34 -2.262 -1.100 8.726 1.00 0.00 N ATOM 523 CA PHE A 34 -1.601 -2.357 9.005 1.00 0.00 C ATOM 524 C PHE A 34 -0.400 -2.505 8.096 1.00 0.00 C ATOM 525 O PHE A 34 0.763 -2.568 8.526 1.00 0.00 O ATOM 526 CB PHE A 34 -2.570 -3.496 8.734 1.00 0.00 C ATOM 527 CG PHE A 34 -3.802 -3.448 9.575 1.00 0.00 C ATOM 528 CD1 PHE A 34 -3.838 -4.077 10.802 1.00 0.00 C ATOM 529 CD2 PHE A 34 -4.920 -2.775 9.131 1.00 0.00 C ATOM 530 CE1 PHE A 34 -4.977 -4.034 11.581 1.00 0.00 C ATOM 531 CE2 PHE A 34 -6.065 -2.725 9.900 1.00 0.00 C ATOM 532 CZ PHE A 34 -6.094 -3.356 11.129 1.00 0.00 C ATOM 0 H PHE A 34 -3.197 -1.199 8.329 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.279 -2.380 10.046 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -2.857 -3.475 7.683 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -2.060 -4.444 8.906 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -2.967 -4.608 11.157 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -4.900 -2.281 8.171 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.995 -4.529 12.541 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.935 -2.195 9.542 1.00 0.00 H new ATOM 0 HZ PHE A 34 -6.987 -3.320 11.735 1.00 0.00 H new ATOM 542 N ASN A 35 -0.691 -2.521 6.815 1.00 0.00 N ATOM 543 CA ASN A 35 0.341 -2.645 5.827 1.00 0.00 C ATOM 544 C ASN A 35 1.059 -1.316 5.640 1.00 0.00 C ATOM 545 O ASN A 35 2.044 -1.230 4.924 1.00 0.00 O ATOM 546 CB ASN A 35 -0.230 -3.152 4.509 1.00 0.00 C ATOM 547 CG ASN A 35 -0.588 -4.620 4.560 1.00 0.00 C ATOM 548 OD1 ASN A 35 0.249 -5.487 4.299 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.834 -4.907 4.884 1.00 0.00 N ATOM 0 H ASN A 35 -1.636 -2.449 6.439 1.00 0.00 H new ATOM 0 HA ASN A 35 1.069 -3.377 6.177 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.118 -2.573 4.255 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.497 -2.986 3.714 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.139 -5.879 4.926 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.493 -4.156 5.092 1.00 0.00 H new ATOM 556 N ASN A 36 0.566 -0.276 6.297 1.00 0.00 N ATOM 557 CA ASN A 36 1.271 0.998 6.326 1.00 0.00 C ATOM 558 C ASN A 36 2.584 0.811 7.066 1.00 0.00 C ATOM 559 O ASN A 36 3.596 1.432 6.743 1.00 0.00 O ATOM 560 CB ASN A 36 0.421 2.079 6.999 1.00 0.00 C ATOM 561 CG ASN A 36 0.938 3.482 6.788 1.00 0.00 C ATOM 562 OD1 ASN A 36 2.135 3.738 6.764 1.00 0.00 O ATOM 563 ND2 ASN A 36 0.016 4.403 6.623 1.00 0.00 N ATOM 0 H ASN A 36 -0.313 -0.288 6.814 1.00 0.00 H new ATOM 0 HA ASN A 36 1.468 1.326 5.305 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.598 2.016 6.617 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.374 1.877 8.069 1.00 0.00 H new ATOM 0 HD21 ASN A 36 0.287 5.374 6.468 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.971 4.147 6.650 1.00 0.00 H new ATOM 570 N ASP A 37 2.568 -0.086 8.046 1.00 0.00 N ATOM 571 CA ASP A 37 3.768 -0.404 8.797 1.00 0.00 C ATOM 572 C ASP A 37 4.786 -1.101 7.902 1.00 0.00 C ATOM 573 O ASP A 37 5.975 -0.783 7.943 1.00 0.00 O ATOM 574 CB ASP A 37 3.446 -1.280 10.005 1.00 0.00 C ATOM 575 CG ASP A 37 4.659 -1.509 10.888 1.00 0.00 C ATOM 576 OD1 ASP A 37 4.988 -0.612 11.695 1.00 0.00 O ATOM 577 OD2 ASP A 37 5.286 -2.584 10.786 1.00 0.00 O ATOM 0 H ASP A 37 1.737 -0.602 8.335 1.00 0.00 H new ATOM 0 HA ASP A 37 4.195 0.532 9.158 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.656 -0.811 10.591 1.00 0.00 H new ATOM 0 HB3 ASP A 37 3.062 -2.241 9.663 1.00 0.00 H new ATOM 582 N VAL A 38 4.316 -2.041 7.078 1.00 0.00 N ATOM 583 CA VAL A 38 5.216 -2.735 6.145 1.00 0.00 C ATOM 584 C VAL A 38 5.700 -1.787 5.052 1.00 0.00 C ATOM 585 O VAL A 38 6.758 -1.982 4.456 1.00 0.00 O ATOM 586 CB VAL A 38 4.569 -3.971 5.468 1.00 0.00 C ATOM 587 CG1 VAL A 38 3.849 -4.836 6.486 1.00 0.00 C ATOM 588 CG2 VAL A 38 3.638 -3.579 4.324 1.00 0.00 C ATOM 0 H VAL A 38 3.341 -2.336 7.035 1.00 0.00 H new ATOM 0 HA VAL A 38 6.051 -3.083 6.753 1.00 0.00 H new ATOM 0 HB VAL A 38 5.378 -4.558 5.034 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.405 -5.695 5.984 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.559 -5.182 7.237 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.065 -4.253 6.969 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.208 -4.477 3.880 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.838 -2.945 4.707 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.202 -3.034 3.567 1.00 0.00 H new ATOM 598 N CYS A 39 4.906 -0.770 4.795 1.00 0.00 N ATOM 599 CA CYS A 39 5.184 0.189 3.737 1.00 0.00 C ATOM 600 C CYS A 39 6.209 1.246 4.141 1.00 0.00 C ATOM 601 O CYS A 39 6.468 2.175 3.378 1.00 0.00 O ATOM 602 CB CYS A 39 3.889 0.862 3.293 1.00 0.00 C ATOM 603 SG CYS A 39 2.848 -0.201 2.238 1.00 0.00 S ATOM 0 H CYS A 39 4.047 -0.581 5.312 1.00 0.00 H new ATOM 0 HA CYS A 39 5.619 -0.371 2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.320 1.156 4.175 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.130 1.776 2.750 1.00 0.00 H new ATOM 608 N GLY A 40 6.783 1.109 5.332 1.00 0.00 N ATOM 609 CA GLY A 40 7.835 2.016 5.760 1.00 0.00 C ATOM 610 C GLY A 40 7.394 3.465 5.793 1.00 0.00 C ATOM 611 O GLY A 40 6.586 3.860 6.635 1.00 0.00 O ATOM 0 H GLY A 40 6.539 0.386 6.009 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.177 1.724 6.753 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.687 1.917 5.088 1.00 0.00 H new ATOM 615 N SER A 41 7.917 4.252 4.866 1.00 0.00 N ATOM 616 CA SER A 41 7.637 5.678 4.819 1.00 0.00 C ATOM 617 C SER A 41 6.389 5.967 3.983 1.00 0.00 C ATOM 618 O SER A 41 5.937 7.108 3.890 1.00 0.00 O ATOM 619 CB SER A 41 8.846 6.409 4.247 1.00 0.00 C ATOM 620 OG SER A 41 8.715 7.815 4.365 1.00 0.00 O ATOM 0 H SER A 41 8.543 3.924 4.130 1.00 0.00 H new ATOM 0 HA SER A 41 7.444 6.033 5.831 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.747 6.083 4.766 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.969 6.142 3.197 1.00 0.00 H new ATOM 0 HG SER A 41 7.780 8.070 4.219 1.00 0.00 H new ATOM 626 N TYR A 42 5.836 4.928 3.384 1.00 0.00 N ATOM 627 CA TYR A 42 4.619 5.052 2.597 1.00 0.00 C ATOM 628 C TYR A 42 3.436 4.487 3.347 1.00 0.00 C ATOM 629 O TYR A 42 3.586 3.855 4.390 1.00 0.00 O ATOM 630 CB TYR A 42 4.756 4.311 1.277 1.00 0.00 C ATOM 631 CG TYR A 42 5.484 5.073 0.200 1.00 0.00 C ATOM 632 CD1 TYR A 42 5.215 6.411 -0.035 1.00 0.00 C ATOM 633 CD2 TYR A 42 6.410 4.439 -0.609 1.00 0.00 C ATOM 634 CE1 TYR A 42 5.851 7.095 -1.046 1.00 0.00 C ATOM 635 CE2 TYR A 42 7.053 5.118 -1.615 1.00 0.00 C ATOM 636 CZ TYR A 42 6.770 6.445 -1.833 1.00 0.00 C ATOM 637 OH TYR A 42 7.393 7.120 -2.854 1.00 0.00 O ATOM 0 H TYR A 42 6.213 3.981 3.427 1.00 0.00 H new ATOM 0 HA TYR A 42 4.458 6.113 2.407 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.279 3.372 1.456 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.760 4.057 0.914 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.495 6.926 0.584 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.631 3.394 -0.447 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.629 8.137 -1.220 1.00 0.00 H new ATOM 0 HE2 TYR A 42 7.779 4.610 -2.233 1.00 0.00 H new ATOM 0 HH TYR A 42 7.469 8.069 -2.621 1.00 0.00 H new ATOM 647 N ARG A 43 2.263 4.709 2.792 1.00 0.00 N ATOM 648 CA ARG A 43 1.034 4.208 3.363 1.00 0.00 C ATOM 649 C ARG A 43 0.420 3.204 2.398 1.00 0.00 C ATOM 650 O ARG A 43 0.526 3.371 1.181 1.00 0.00 O ATOM 651 CB ARG A 43 0.087 5.378 3.632 1.00 0.00 C ATOM 652 CG ARG A 43 -0.357 6.107 2.377 1.00 0.00 C ATOM 653 CD ARG A 43 -0.637 7.571 2.645 1.00 0.00 C ATOM 654 NE ARG A 43 0.569 8.320 3.000 1.00 0.00 N ATOM 655 CZ ARG A 43 0.546 9.524 3.569 1.00 0.00 C ATOM 656 NH1 ARG A 43 -0.616 10.103 3.849 1.00 0.00 N ATOM 657 NH2 ARG A 43 1.682 10.148 3.853 1.00 0.00 N ATOM 0 H ARG A 43 2.136 5.242 1.932 1.00 0.00 H new ATOM 0 HA ARG A 43 1.225 3.706 4.311 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.794 5.007 4.157 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.580 6.087 4.298 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.416 6.019 1.613 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.254 5.632 1.979 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.090 8.018 1.760 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.364 7.656 3.453 1.00 0.00 H new ATOM 0 HE ARG A 43 1.476 7.897 2.801 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.490 9.626 3.628 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.634 11.025 4.285 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.575 9.706 3.636 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.662 11.070 4.289 1.00 0.00 H new ATOM 671 N CYS A 44 -0.194 2.155 2.925 1.00 0.00 N ATOM 672 CA CYS A 44 -0.722 1.102 2.074 1.00 0.00 C ATOM 673 C CYS A 44 -2.047 1.513 1.466 1.00 0.00 C ATOM 674 O CYS A 44 -3.096 1.413 2.097 1.00 0.00 O ATOM 675 CB CYS A 44 -0.887 -0.204 2.844 1.00 0.00 C ATOM 676 SG CYS A 44 -1.545 -1.584 1.856 1.00 0.00 S ATOM 0 H CYS A 44 -0.337 2.012 3.925 1.00 0.00 H new ATOM 0 HA CYS A 44 -0.001 0.940 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.081 -0.495 3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.551 -0.031 3.691 1.00 0.00 H new ATOM 681 N CYS A 45 -1.980 1.990 0.246 1.00 0.00 N ATOM 682 CA CYS A 45 -3.158 2.346 -0.501 1.00 0.00 C ATOM 683 C CYS A 45 -3.750 1.103 -1.137 1.00 0.00 C ATOM 684 O CYS A 45 -3.388 0.715 -2.247 1.00 0.00 O ATOM 685 CB CYS A 45 -2.805 3.394 -1.546 1.00 0.00 C ATOM 686 SG CYS A 45 -2.164 4.933 -0.808 1.00 0.00 S ATOM 0 H CYS A 45 -1.105 2.142 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.907 2.775 0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.060 2.985 -2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.690 3.622 -2.140 1.00 0.00 H new ATOM 691 N ARG A 46 -4.629 0.460 -0.391 1.00 0.00 N ATOM 692 CA ARG A 46 -5.276 -0.756 -0.836 1.00 0.00 C ATOM 693 C ARG A 46 -6.408 -0.426 -1.780 1.00 0.00 C ATOM 694 O ARG A 46 -7.201 0.468 -1.497 1.00 0.00 O ATOM 695 CB ARG A 46 -5.833 -1.527 0.359 1.00 0.00 C ATOM 696 CG ARG A 46 -4.781 -1.934 1.372 1.00 0.00 C ATOM 697 CD ARG A 46 -5.355 -2.835 2.454 1.00 0.00 C ATOM 698 NE ARG A 46 -5.660 -4.179 1.975 1.00 0.00 N ATOM 699 CZ ARG A 46 -6.035 -5.179 2.773 1.00 0.00 C ATOM 700 NH1 ARG A 46 -6.085 -4.998 4.087 1.00 0.00 N ATOM 701 NH2 ARG A 46 -6.345 -6.364 2.262 1.00 0.00 N ATOM 0 H ARG A 46 -4.913 0.767 0.539 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.537 -1.370 -1.351 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.584 -0.914 0.856 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.340 -2.421 -0.003 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.967 -2.451 0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.354 -1.042 1.831 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.645 -2.902 3.278 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.263 -2.382 2.852 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.582 -4.364 0.975 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.836 -4.093 4.487 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.372 -5.764 4.697 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.297 -6.513 1.254 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.631 -7.126 2.877 1.00 0.00 H new ATOM 715 N PRO A 47 -6.487 -1.125 -2.919 1.00 0.00 N ATOM 716 CA PRO A 47 -7.625 -1.016 -3.823 1.00 0.00 C ATOM 717 C PRO A 47 -8.929 -1.140 -3.049 1.00 0.00 C ATOM 718 O PRO A 47 -9.079 -2.056 -2.243 1.00 0.00 O ATOM 719 CB PRO A 47 -7.440 -2.209 -4.760 1.00 0.00 C ATOM 720 CG PRO A 47 -5.971 -2.450 -4.780 1.00 0.00 C ATOM 721 CD PRO A 47 -5.467 -2.068 -3.415 1.00 0.00 C ATOM 0 HA PRO A 47 -7.671 -0.062 -4.348 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.980 -3.084 -4.398 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.819 -1.991 -5.758 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.750 -3.495 -4.999 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.489 -1.854 -5.555 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.375 -2.937 -2.764 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.483 -1.603 -3.467 1.00 0.00 H new ATOM 729 N GLY A 48 -9.857 -0.222 -3.286 1.00 0.00 N ATOM 730 CA GLY A 48 -11.081 -0.157 -2.497 1.00 0.00 C ATOM 731 C GLY A 48 -12.050 -1.303 -2.741 1.00 0.00 C ATOM 732 O GLY A 48 -13.265 -1.131 -2.650 1.00 0.00 O ATOM 0 H GLY A 48 -9.786 0.486 -4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.816 -0.141 -1.440 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.588 0.783 -2.713 1.00 0.00 H new ATOM 736 N ARG A 49 -11.511 -2.462 -3.056 1.00 0.00 N ATOM 737 CA ARG A 49 -12.283 -3.687 -3.129 1.00 0.00 C ATOM 738 C ARG A 49 -11.415 -4.868 -2.706 1.00 0.00 C ATOM 739 O ARG A 49 -11.883 -5.748 -1.989 1.00 0.00 O ATOM 740 CB ARG A 49 -12.884 -3.920 -4.528 1.00 0.00 C ATOM 741 CG ARG A 49 -11.901 -3.856 -5.688 1.00 0.00 C ATOM 742 CD ARG A 49 -11.548 -2.425 -6.071 1.00 0.00 C ATOM 743 NE ARG A 49 -12.739 -1.594 -6.248 1.00 0.00 N ATOM 744 CZ ARG A 49 -12.765 -0.451 -6.930 1.00 0.00 C ATOM 745 NH1 ARG A 49 -11.684 -0.027 -7.578 1.00 0.00 N ATOM 746 NH2 ARG A 49 -13.883 0.263 -6.976 1.00 0.00 N ATOM 0 H ARG A 49 -10.521 -2.583 -3.270 1.00 0.00 H new ATOM 0 HA ARG A 49 -13.124 -3.592 -2.442 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -13.366 -4.898 -4.538 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -13.665 -3.178 -4.696 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.991 -4.392 -5.420 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.328 -4.366 -6.552 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.914 -1.989 -5.299 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.969 -2.429 -6.994 1.00 0.00 H new ATOM 0 HE ARG A 49 -13.608 -1.912 -5.820 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.826 -0.579 -7.555 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.712 0.850 -8.098 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -14.718 -0.065 -6.490 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -13.907 1.139 -7.497 1.00 0.00 H new