USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 498 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+ -124:sc= -4.51! (180deg=-7.92!) USER MOD Set 1.2: A 22 THR OG1 : rot -110:sc= 0.337 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00154 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 X(o=0,f=-0.088) USER MOD Single : A 38 THR OG1 : rot 130:sc= -0.749 USER MOD Single : A 50 GLN : amide:sc= -0.171 X(o=-0.17,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.491 6.810 -4.050 1.00 0.00 N ATOM 2 CA MET A 1 3.858 6.215 -3.975 1.00 0.00 C ATOM 3 C MET A 1 3.824 4.792 -3.409 1.00 0.00 C ATOM 4 O MET A 1 2.818 4.363 -2.840 1.00 0.00 O ATOM 5 CB MET A 1 4.730 7.120 -3.094 1.00 0.00 C ATOM 6 CG MET A 1 6.222 6.832 -3.183 1.00 0.00 C ATOM 7 SD MET A 1 6.841 6.830 -4.878 1.00 0.00 S ATOM 8 CE MET A 1 8.610 6.811 -4.590 1.00 0.00 C ATOM 0 H1 MET A 1 2.297 7.113 -5.026 1.00 0.00 H new ATOM 0 H2 MET A 1 1.787 6.101 -3.761 1.00 0.00 H new ATOM 0 H3 MET A 1 2.435 7.632 -3.415 1.00 0.00 H new ATOM 0 HA MET A 1 4.274 6.148 -4.980 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.555 8.158 -3.375 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.412 7.013 -2.057 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.766 7.579 -2.605 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.427 5.864 -2.726 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.134 6.808 -5.546 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.896 7.696 -4.022 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.877 5.917 -4.027 1.00 0.00 H new ATOM 20 N ASN A 2 4.933 4.067 -3.573 1.00 0.00 N ATOM 21 CA ASN A 2 5.047 2.695 -3.079 1.00 0.00 C ATOM 22 C ASN A 2 5.502 2.683 -1.621 1.00 0.00 C ATOM 23 O ASN A 2 6.316 3.513 -1.211 1.00 0.00 O ATOM 24 CB ASN A 2 6.035 1.896 -3.936 1.00 0.00 C ATOM 25 CG ASN A 2 5.442 1.457 -5.264 1.00 0.00 C ATOM 26 OD1 ASN A 2 5.023 2.286 -6.074 1.00 0.00 O ATOM 27 ND2 ASN A 2 5.405 0.149 -5.497 1.00 0.00 N ATOM 0 H ASN A 2 5.768 4.411 -4.047 1.00 0.00 H new ATOM 0 HA ASN A 2 4.063 2.230 -3.145 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.921 2.503 -4.122 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.362 1.017 -3.381 1.00 0.00 H new ATOM 0 HD21 ASN A 2 5.019 -0.202 -6.373 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.763 -0.504 -4.799 1.00 0.00 H new ATOM 34 N VAL A 3 4.971 1.740 -0.843 1.00 0.00 N ATOM 35 CA VAL A 3 5.319 1.622 0.572 1.00 0.00 C ATOM 36 C VAL A 3 5.598 0.170 0.959 1.00 0.00 C ATOM 37 O VAL A 3 4.902 -0.745 0.510 1.00 0.00 O ATOM 38 CB VAL A 3 4.209 2.191 1.487 1.00 0.00 C ATOM 39 CG1 VAL A 3 4.119 3.705 1.348 1.00 0.00 C ATOM 40 CG2 VAL A 3 2.864 1.541 1.184 1.00 0.00 C ATOM 0 H VAL A 3 4.298 1.047 -1.169 1.00 0.00 H new ATOM 0 HA VAL A 3 6.225 2.210 0.716 1.00 0.00 H new ATOM 0 HB VAL A 3 4.471 1.957 2.519 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.332 4.084 2.000 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.072 4.154 1.630 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.889 3.962 0.314 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.102 1.959 1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.593 1.733 0.146 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.934 0.466 1.348 1.00 0.00 H new ATOM 50 N THR A 4 6.615 -0.039 1.798 1.00 0.00 N ATOM 51 CA THR A 4 6.969 -1.386 2.244 1.00 0.00 C ATOM 52 C THR A 4 5.949 -1.868 3.267 1.00 0.00 C ATOM 53 O THR A 4 5.840 -1.308 4.360 1.00 0.00 O ATOM 54 CB THR A 4 8.379 -1.416 2.850 1.00 0.00 C ATOM 55 OG1 THR A 4 9.238 -0.500 2.190 1.00 0.00 O ATOM 56 CG2 THR A 4 9.031 -2.783 2.788 1.00 0.00 C ATOM 0 H THR A 4 7.203 0.702 2.179 1.00 0.00 H new ATOM 0 HA THR A 4 6.961 -2.050 1.380 1.00 0.00 H new ATOM 0 HB THR A 4 8.243 -1.141 3.896 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.129 -0.537 2.596 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.025 -2.733 3.233 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.423 -3.501 3.338 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.115 -3.099 1.748 1.00 0.00 H new ATOM 64 N VAL A 5 5.185 -2.891 2.893 1.00 0.00 N ATOM 65 CA VAL A 5 4.149 -3.433 3.764 1.00 0.00 C ATOM 66 C VAL A 5 4.415 -4.893 4.128 1.00 0.00 C ATOM 67 O VAL A 5 4.773 -5.704 3.272 1.00 0.00 O ATOM 68 CB VAL A 5 2.758 -3.316 3.101 1.00 0.00 C ATOM 69 CG1 VAL A 5 2.373 -1.854 2.916 1.00 0.00 C ATOM 70 CG2 VAL A 5 2.729 -4.045 1.765 1.00 0.00 C ATOM 0 H VAL A 5 5.265 -3.361 1.991 1.00 0.00 H new ATOM 0 HA VAL A 5 4.167 -2.843 4.680 1.00 0.00 H new ATOM 0 HB VAL A 5 2.030 -3.786 3.762 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.391 -1.793 2.448 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.343 -1.360 3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.109 -1.362 2.281 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.739 -3.948 1.319 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.473 -3.610 1.097 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.954 -5.100 1.921 1.00 0.00 H new ATOM 80 N GLU A 6 4.224 -5.224 5.404 1.00 0.00 N ATOM 81 CA GLU A 6 4.430 -6.588 5.880 1.00 0.00 C ATOM 82 C GLU A 6 3.137 -7.391 5.752 1.00 0.00 C ATOM 83 O GLU A 6 2.142 -7.089 6.417 1.00 0.00 O ATOM 84 CB GLU A 6 4.911 -6.583 7.335 1.00 0.00 C ATOM 85 CG GLU A 6 5.506 -7.909 7.789 1.00 0.00 C ATOM 86 CD GLU A 6 6.028 -7.860 9.212 1.00 0.00 C ATOM 87 OE1 GLU A 6 5.212 -7.675 10.141 1.00 0.00 O ATOM 88 OE2 GLU A 6 7.254 -8.006 9.399 1.00 0.00 O ATOM 0 H GLU A 6 3.927 -4.566 6.125 1.00 0.00 H new ATOM 0 HA GLU A 6 5.198 -7.058 5.265 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.658 -5.799 7.458 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.073 -6.330 7.984 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.748 -8.688 7.711 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.319 -8.187 7.118 1.00 0.00 H new ATOM 95 N VAL A 7 3.156 -8.408 4.893 1.00 0.00 N ATOM 96 CA VAL A 7 1.983 -9.249 4.677 1.00 0.00 C ATOM 97 C VAL A 7 1.871 -10.315 5.764 1.00 0.00 C ATOM 98 O VAL A 7 2.854 -10.965 6.114 1.00 0.00 O ATOM 99 CB VAL A 7 1.993 -9.926 3.284 1.00 0.00 C ATOM 100 CG1 VAL A 7 1.623 -8.928 2.197 1.00 0.00 C ATOM 101 CG2 VAL A 7 3.344 -10.560 2.986 1.00 0.00 C ATOM 0 H VAL A 7 3.970 -8.669 4.336 1.00 0.00 H new ATOM 0 HA VAL A 7 1.115 -8.591 4.723 1.00 0.00 H new ATOM 0 HB VAL A 7 1.245 -10.719 3.297 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.636 -9.425 1.227 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.625 -8.534 2.389 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.342 -8.109 2.195 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.318 -11.027 2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.118 -9.793 3.003 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.565 -11.316 3.740 1.00 0.00 H new ATOM 111 N VAL A 8 0.665 -10.477 6.303 1.00 0.00 N ATOM 112 CA VAL A 8 0.415 -11.458 7.366 1.00 0.00 C ATOM 113 C VAL A 8 0.789 -12.875 6.917 1.00 0.00 C ATOM 114 O VAL A 8 0.295 -13.362 5.897 1.00 0.00 O ATOM 115 CB VAL A 8 -1.063 -11.444 7.821 1.00 0.00 C ATOM 116 CG1 VAL A 8 -1.266 -12.356 9.023 1.00 0.00 C ATOM 117 CG2 VAL A 8 -1.519 -10.025 8.143 1.00 0.00 C ATOM 0 H VAL A 8 -0.158 -9.943 6.023 1.00 0.00 H new ATOM 0 HA VAL A 8 1.045 -11.170 8.208 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.672 -11.819 6.999 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.313 -12.331 9.326 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.990 -13.376 8.756 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.641 -12.015 9.848 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.562 -10.041 8.461 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.902 -9.617 8.944 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.420 -9.401 7.255 1.00 0.00 H new ATOM 127 N GLY A 9 1.668 -13.526 7.685 1.00 0.00 N ATOM 128 CA GLY A 9 2.101 -14.880 7.358 1.00 0.00 C ATOM 129 C GLY A 9 3.288 -14.900 6.408 1.00 0.00 C ATOM 130 O GLY A 9 4.327 -15.488 6.711 1.00 0.00 O ATOM 0 H GLY A 9 2.088 -13.138 8.530 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.366 -15.405 8.276 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.271 -15.424 6.908 1.00 0.00 H new ATOM 134 N GLU A 10 3.124 -14.250 5.258 1.00 0.00 N ATOM 135 CA GLU A 10 4.170 -14.170 4.236 1.00 0.00 C ATOM 136 C GLU A 10 5.236 -13.135 4.629 1.00 0.00 C ATOM 137 O GLU A 10 5.010 -12.321 5.524 1.00 0.00 O ATOM 138 CB GLU A 10 3.524 -13.820 2.886 1.00 0.00 C ATOM 139 CG GLU A 10 4.506 -13.624 1.739 1.00 0.00 C ATOM 140 CD GLU A 10 3.804 -13.404 0.410 1.00 0.00 C ATOM 141 OE1 GLU A 10 3.362 -14.400 -0.201 1.00 0.00 O ATOM 142 OE2 GLU A 10 3.692 -12.236 -0.019 1.00 0.00 O ATOM 0 H GLU A 10 2.263 -13.764 5.007 1.00 0.00 H new ATOM 0 HA GLU A 10 4.672 -15.134 4.150 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.826 -14.613 2.617 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.939 -12.908 3.005 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.147 -12.769 1.955 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.154 -14.498 1.665 1.00 0.00 H new ATOM 149 N GLU A 11 6.402 -13.187 3.972 1.00 0.00 N ATOM 150 CA GLU A 11 7.509 -12.259 4.259 1.00 0.00 C ATOM 151 C GLU A 11 7.099 -10.795 3.985 1.00 0.00 C ATOM 152 O GLU A 11 5.929 -10.440 4.113 1.00 0.00 O ATOM 153 CB GLU A 11 8.739 -12.650 3.426 1.00 0.00 C ATOM 154 CG GLU A 11 10.064 -12.492 4.162 1.00 0.00 C ATOM 155 CD GLU A 11 10.353 -13.645 5.105 1.00 0.00 C ATOM 156 OE1 GLU A 11 9.752 -13.683 6.200 1.00 0.00 O ATOM 157 OE2 GLU A 11 11.184 -14.507 4.751 1.00 0.00 O ATOM 0 H GLU A 11 6.606 -13.863 3.236 1.00 0.00 H new ATOM 0 HA GLU A 11 7.759 -12.332 5.317 1.00 0.00 H new ATOM 0 HB2 GLU A 11 8.634 -13.687 3.107 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.762 -12.040 2.523 1.00 0.00 H new ATOM 0 HG2 GLU A 11 10.872 -12.412 3.434 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.052 -11.560 4.727 1.00 0.00 H new ATOM 164 N THR A 12 8.059 -9.942 3.612 1.00 0.00 N ATOM 165 CA THR A 12 7.755 -8.534 3.340 1.00 0.00 C ATOM 166 C THR A 12 7.622 -8.288 1.838 1.00 0.00 C ATOM 167 O THR A 12 8.445 -8.751 1.047 1.00 0.00 O ATOM 168 CB THR A 12 8.836 -7.614 3.928 1.00 0.00 C ATOM 169 OG1 THR A 12 9.451 -8.205 5.060 1.00 0.00 O ATOM 170 CG2 THR A 12 8.299 -6.261 4.353 1.00 0.00 C ATOM 0 H THR A 12 9.039 -10.197 3.493 1.00 0.00 H new ATOM 0 HA THR A 12 6.804 -8.302 3.819 1.00 0.00 H new ATOM 0 HB THR A 12 9.557 -7.471 3.123 1.00 0.00 H new ATOM 0 HG1 THR A 12 10.136 -7.600 5.414 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.111 -5.659 4.760 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.868 -5.753 3.490 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.532 -6.397 5.115 1.00 0.00 H new ATOM 178 N SER A 13 6.568 -7.564 1.457 1.00 0.00 N ATOM 179 CA SER A 13 6.301 -7.257 0.052 1.00 0.00 C ATOM 180 C SER A 13 6.010 -5.770 -0.144 1.00 0.00 C ATOM 181 O SER A 13 5.702 -5.055 0.812 1.00 0.00 O ATOM 182 CB SER A 13 5.116 -8.087 -0.454 1.00 0.00 C ATOM 183 OG SER A 13 5.555 -9.292 -1.058 1.00 0.00 O ATOM 0 H SER A 13 5.883 -7.178 2.106 1.00 0.00 H new ATOM 0 HA SER A 13 7.193 -7.510 -0.521 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.448 -8.316 0.376 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.542 -7.504 -1.174 1.00 0.00 H new ATOM 0 HG SER A 13 4.779 -9.803 -1.370 1.00 0.00 H new ATOM 189 N GLU A 14 6.104 -5.311 -1.391 1.00 0.00 N ATOM 190 CA GLU A 14 5.843 -3.913 -1.714 1.00 0.00 C ATOM 191 C GLU A 14 4.448 -3.757 -2.310 1.00 0.00 C ATOM 192 O GLU A 14 4.122 -4.375 -3.326 1.00 0.00 O ATOM 193 CB GLU A 14 6.898 -3.384 -2.689 1.00 0.00 C ATOM 194 CG GLU A 14 8.324 -3.503 -2.168 1.00 0.00 C ATOM 195 CD GLU A 14 9.324 -3.846 -3.258 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.324 -3.164 -4.305 1.00 0.00 O ATOM 197 OE2 GLU A 14 10.109 -4.797 -3.063 1.00 0.00 O ATOM 0 H GLU A 14 6.359 -5.888 -2.192 1.00 0.00 H new ATOM 0 HA GLU A 14 5.896 -3.330 -0.794 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.817 -3.929 -3.630 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.686 -2.337 -2.908 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.614 -2.563 -1.699 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.360 -4.270 -1.394 1.00 0.00 H new ATOM 204 N VAL A 15 3.626 -2.933 -1.664 1.00 0.00 N ATOM 205 CA VAL A 15 2.260 -2.695 -2.116 1.00 0.00 C ATOM 206 C VAL A 15 1.951 -1.197 -2.135 1.00 0.00 C ATOM 207 O VAL A 15 2.510 -0.430 -1.348 1.00 0.00 O ATOM 208 CB VAL A 15 1.244 -3.436 -1.214 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.192 -3.127 -1.621 1.00 0.00 C ATOM 210 CG2 VAL A 15 1.496 -4.938 -1.251 1.00 0.00 C ATOM 0 H VAL A 15 3.885 -2.418 -0.823 1.00 0.00 H new ATOM 0 HA VAL A 15 2.170 -3.084 -3.130 1.00 0.00 H new ATOM 0 HB VAL A 15 1.384 -3.081 -0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.879 -3.664 -0.967 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.372 -2.055 -1.535 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.353 -3.441 -2.652 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.773 -5.444 -0.611 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.391 -5.299 -2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.505 -5.147 -0.894 1.00 0.00 H new ATOM 220 N ALA A 16 1.062 -0.787 -3.038 1.00 0.00 N ATOM 221 CA ALA A 16 0.683 0.614 -3.160 1.00 0.00 C ATOM 222 C ALA A 16 -0.439 0.963 -2.188 1.00 0.00 C ATOM 223 O ALA A 16 -1.282 0.121 -1.870 1.00 0.00 O ATOM 224 CB ALA A 16 0.264 0.921 -4.588 1.00 0.00 C ATOM 0 H ALA A 16 0.592 -1.409 -3.696 1.00 0.00 H new ATOM 0 HA ALA A 16 1.549 1.226 -2.908 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.017 1.971 -4.667 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.095 0.716 -5.263 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.587 0.296 -4.860 1.00 0.00 H new ATOM 230 N VAL A 17 -0.440 2.209 -1.719 1.00 0.00 N ATOM 231 CA VAL A 17 -1.461 2.675 -0.774 1.00 0.00 C ATOM 232 C VAL A 17 -2.322 3.792 -1.363 1.00 0.00 C ATOM 233 O VAL A 17 -1.884 4.535 -2.245 1.00 0.00 O ATOM 234 CB VAL A 17 -0.841 3.176 0.551 1.00 0.00 C ATOM 235 CG1 VAL A 17 -0.409 2.004 1.422 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.328 4.117 0.292 1.00 0.00 C ATOM 0 H VAL A 17 0.251 2.914 -1.975 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.089 1.807 -0.571 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.607 3.736 1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.024 2.380 2.349 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.275 1.383 1.652 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.333 1.409 0.890 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.743 4.452 1.243 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.098 3.594 -0.275 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.019 4.980 -0.277 1.00 0.00 H new ATOM 246 N ASP A 18 -3.551 3.901 -0.857 1.00 0.00 N ATOM 247 CA ASP A 18 -4.492 4.920 -1.310 1.00 0.00 C ATOM 248 C ASP A 18 -4.297 6.229 -0.541 1.00 0.00 C ATOM 249 O ASP A 18 -4.421 7.316 -1.109 1.00 0.00 O ATOM 250 CB ASP A 18 -5.933 4.418 -1.143 1.00 0.00 C ATOM 251 CG ASP A 18 -6.969 5.429 -1.603 1.00 0.00 C ATOM 252 OD1 ASP A 18 -7.194 6.424 -0.882 1.00 0.00 O ATOM 253 OD2 ASP A 18 -7.562 5.220 -2.681 1.00 0.00 O ATOM 0 H ASP A 18 -3.918 3.290 -0.128 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.301 5.115 -2.365 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.058 3.494 -1.708 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.109 4.177 -0.095 1.00 0.00 H new ATOM 258 N ASP A 19 -3.996 6.113 0.756 1.00 0.00 N ATOM 259 CA ASP A 19 -3.787 7.283 1.614 1.00 0.00 C ATOM 260 C ASP A 19 -2.655 8.188 1.100 1.00 0.00 C ATOM 261 O ASP A 19 -2.620 9.376 1.425 1.00 0.00 O ATOM 262 CB ASP A 19 -3.491 6.837 3.052 1.00 0.00 C ATOM 263 CG ASP A 19 -3.448 7.998 4.026 1.00 0.00 C ATOM 264 OD1 ASP A 19 -4.515 8.591 4.294 1.00 0.00 O ATOM 265 OD2 ASP A 19 -2.347 8.317 4.520 1.00 0.00 O ATOM 0 H ASP A 19 -3.891 5.219 1.235 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.707 7.868 1.593 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.253 6.127 3.372 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.536 6.312 3.076 1.00 0.00 H new ATOM 270 N ASP A 20 -1.734 7.626 0.305 1.00 0.00 N ATOM 271 CA ASP A 20 -0.606 8.391 -0.244 1.00 0.00 C ATOM 272 C ASP A 20 -1.057 9.732 -0.830 1.00 0.00 C ATOM 273 O ASP A 20 -0.534 10.784 -0.457 1.00 0.00 O ATOM 274 CB ASP A 20 0.124 7.577 -1.318 1.00 0.00 C ATOM 275 CG ASP A 20 1.620 7.504 -1.072 1.00 0.00 C ATOM 276 OD1 ASP A 20 2.314 8.512 -1.315 1.00 0.00 O ATOM 277 OD2 ASP A 20 2.101 6.437 -0.648 1.00 0.00 O ATOM 0 H ASP A 20 -1.748 6.644 0.028 1.00 0.00 H new ATOM 0 HA ASP A 20 0.076 8.596 0.582 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.286 6.568 -1.346 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.059 8.023 -2.295 1.00 0.00 H new ATOM 282 N GLY A 21 -2.030 9.694 -1.746 1.00 0.00 N ATOM 283 CA GLY A 21 -2.521 10.925 -2.353 1.00 0.00 C ATOM 284 C GLY A 21 -1.798 11.317 -3.634 1.00 0.00 C ATOM 285 O GLY A 21 -2.205 12.260 -4.316 1.00 0.00 O ATOM 0 H GLY A 21 -2.482 8.841 -2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.584 10.813 -2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.426 11.737 -1.632 1.00 0.00 H new ATOM 289 N THR A 22 -0.717 10.613 -3.946 1.00 0.00 N ATOM 290 CA THR A 22 0.084 10.907 -5.138 1.00 0.00 C ATOM 291 C THR A 22 -0.461 10.202 -6.386 1.00 0.00 C ATOM 292 O THR A 22 -1.458 9.480 -6.322 1.00 0.00 O ATOM 293 CB THR A 22 1.550 10.507 -4.910 1.00 0.00 C ATOM 294 OG1 THR A 22 1.659 9.549 -3.865 1.00 0.00 O ATOM 295 CG2 THR A 22 2.441 11.686 -4.565 1.00 0.00 C ATOM 0 H THR A 22 -0.370 9.831 -3.391 1.00 0.00 H new ATOM 0 HA THR A 22 0.023 11.982 -5.310 1.00 0.00 H new ATOM 0 HB THR A 22 1.887 10.084 -5.856 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.081 9.964 -3.084 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.463 11.338 -4.416 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.419 12.409 -5.380 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.082 12.158 -3.651 1.00 0.00 H new ATOM 303 N TYR A 23 0.202 10.438 -7.526 1.00 0.00 N ATOM 304 CA TYR A 23 -0.206 9.852 -8.809 1.00 0.00 C ATOM 305 C TYR A 23 -0.258 8.322 -8.752 1.00 0.00 C ATOM 306 O TYR A 23 -1.090 7.706 -9.420 1.00 0.00 O ATOM 307 CB TYR A 23 0.739 10.299 -9.930 1.00 0.00 C ATOM 308 CG TYR A 23 0.586 11.759 -10.314 1.00 0.00 C ATOM 309 CD1 TYR A 23 -0.606 12.240 -10.846 1.00 0.00 C ATOM 310 CD2 TYR A 23 1.635 12.657 -10.145 1.00 0.00 C ATOM 311 CE1 TYR A 23 -0.748 13.570 -11.197 1.00 0.00 C ATOM 312 CE2 TYR A 23 1.500 13.988 -10.494 1.00 0.00 C ATOM 313 CZ TYR A 23 0.308 14.439 -11.019 1.00 0.00 C ATOM 314 OH TYR A 23 0.168 15.764 -11.366 1.00 0.00 O ATOM 0 H TYR A 23 1.028 11.034 -7.585 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.213 10.212 -9.019 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.768 10.121 -9.618 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.562 9.681 -10.810 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.435 11.563 -10.987 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.571 12.308 -9.734 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.681 13.926 -11.608 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.325 14.671 -10.356 1.00 0.00 H new ATOM 0 HH TYR A 23 1.003 16.242 -11.177 1.00 0.00 H new ATOM 324 N ALA A 24 0.622 7.712 -7.953 1.00 0.00 N ATOM 325 CA ALA A 24 0.648 6.254 -7.817 1.00 0.00 C ATOM 326 C ALA A 24 -0.716 5.720 -7.370 1.00 0.00 C ATOM 327 O ALA A 24 -1.135 4.643 -7.791 1.00 0.00 O ATOM 328 CB ALA A 24 1.741 5.815 -6.854 1.00 0.00 C ATOM 0 H ALA A 24 1.321 8.201 -7.394 1.00 0.00 H new ATOM 0 HA ALA A 24 0.872 5.832 -8.797 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.738 4.728 -6.771 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.710 6.148 -7.227 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.559 6.254 -5.873 1.00 0.00 H new ATOM 334 N ASP A 25 -1.412 6.486 -6.522 1.00 0.00 N ATOM 335 CA ASP A 25 -2.736 6.093 -6.041 1.00 0.00 C ATOM 336 C ASP A 25 -3.752 6.108 -7.182 1.00 0.00 C ATOM 337 O ASP A 25 -4.580 5.204 -7.299 1.00 0.00 O ATOM 338 CB ASP A 25 -3.204 7.029 -4.919 1.00 0.00 C ATOM 339 CG ASP A 25 -4.600 6.693 -4.415 1.00 0.00 C ATOM 340 OD1 ASP A 25 -4.942 5.495 -4.358 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.354 7.631 -4.083 1.00 0.00 O ATOM 0 H ASP A 25 -1.079 7.379 -6.157 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.662 5.079 -5.648 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.500 6.974 -4.089 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.191 8.057 -5.281 1.00 0.00 H new ATOM 346 N LEU A 26 -3.678 7.142 -8.026 1.00 0.00 N ATOM 347 CA LEU A 26 -4.592 7.277 -9.160 1.00 0.00 C ATOM 348 C LEU A 26 -4.538 6.041 -10.054 1.00 0.00 C ATOM 349 O LEU A 26 -5.577 5.491 -10.424 1.00 0.00 O ATOM 350 CB LEU A 26 -4.256 8.533 -9.976 1.00 0.00 C ATOM 351 CG LEU A 26 -5.089 8.737 -11.249 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.578 8.675 -10.937 1.00 0.00 C ATOM 353 CD2 LEU A 26 -4.733 10.063 -11.908 1.00 0.00 C ATOM 0 H LEU A 26 -2.995 7.895 -7.944 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.604 7.373 -8.766 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.384 9.406 -9.336 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.203 8.493 -10.254 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.856 7.931 -11.945 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.148 8.822 -11.854 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.820 7.701 -10.511 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.833 9.457 -10.222 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.332 10.194 -12.809 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.937 10.880 -11.216 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.675 10.066 -12.171 1.00 0.00 H new ATOM 365 N VAL A 27 -3.324 5.596 -10.382 1.00 0.00 N ATOM 366 CA VAL A 27 -3.151 4.410 -11.218 1.00 0.00 C ATOM 367 C VAL A 27 -3.607 3.152 -10.474 1.00 0.00 C ATOM 368 O VAL A 27 -4.117 2.213 -11.087 1.00 0.00 O ATOM 369 CB VAL A 27 -1.692 4.234 -11.710 1.00 0.00 C ATOM 370 CG1 VAL A 27 -1.301 5.365 -12.651 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.712 4.144 -10.547 1.00 0.00 C ATOM 0 H VAL A 27 -2.453 6.036 -10.084 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.776 4.557 -12.099 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.643 3.292 -12.257 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.273 5.222 -12.984 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.966 5.366 -13.515 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.384 6.318 -12.128 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.300 4.021 -10.933 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.766 5.057 -9.954 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.968 3.289 -9.921 1.00 0.00 H new ATOM 381 N ARG A 28 -3.434 3.147 -9.148 1.00 0.00 N ATOM 382 CA ARG A 28 -3.843 2.011 -8.320 1.00 0.00 C ATOM 383 C ARG A 28 -5.350 1.762 -8.430 1.00 0.00 C ATOM 384 O ARG A 28 -5.793 0.615 -8.406 1.00 0.00 O ATOM 385 CB ARG A 28 -3.446 2.232 -6.856 1.00 0.00 C ATOM 386 CG ARG A 28 -2.245 1.405 -6.419 1.00 0.00 C ATOM 387 CD ARG A 28 -1.088 1.527 -7.402 1.00 0.00 C ATOM 388 NE ARG A 28 -0.908 0.313 -8.203 1.00 0.00 N ATOM 389 CZ ARG A 28 -0.122 0.239 -9.282 1.00 0.00 C ATOM 390 NH1 ARG A 28 0.581 1.296 -9.682 1.00 0.00 N ATOM 391 NH2 ARG A 28 -0.030 -0.901 -9.959 1.00 0.00 N ATOM 0 H ARG A 28 -3.014 3.917 -8.627 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.323 1.127 -8.690 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.224 3.288 -6.704 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.295 1.990 -6.217 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.919 1.731 -5.431 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.537 0.359 -6.329 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.265 2.374 -8.065 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.169 1.738 -6.854 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.413 -0.527 -7.920 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.523 2.173 -9.164 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.178 1.229 -10.507 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.559 -1.719 -9.655 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.569 -0.958 -10.782 1.00 0.00 H new ATOM 405 N ALA A 29 -6.130 2.842 -8.554 1.00 0.00 N ATOM 406 CA ALA A 29 -7.588 2.735 -8.676 1.00 0.00 C ATOM 407 C ALA A 29 -8.000 1.826 -9.839 1.00 0.00 C ATOM 408 O ALA A 29 -9.091 1.254 -9.825 1.00 0.00 O ATOM 409 CB ALA A 29 -8.214 4.114 -8.835 1.00 0.00 C ATOM 0 H ALA A 29 -5.776 3.799 -8.572 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.958 2.281 -7.757 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.296 4.014 -8.924 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.976 4.724 -7.964 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.819 4.592 -9.731 1.00 0.00 H new ATOM 415 N VAL A 30 -7.122 1.683 -10.840 1.00 0.00 N ATOM 416 CA VAL A 30 -7.411 0.826 -11.990 1.00 0.00 C ATOM 417 C VAL A 30 -7.139 -0.654 -11.661 1.00 0.00 C ATOM 418 O VAL A 30 -7.298 -1.525 -12.519 1.00 0.00 O ATOM 419 CB VAL A 30 -6.570 1.240 -13.225 1.00 0.00 C ATOM 420 CG1 VAL A 30 -7.092 0.567 -14.488 1.00 0.00 C ATOM 421 CG2 VAL A 30 -6.565 2.755 -13.393 1.00 0.00 C ATOM 0 H VAL A 30 -6.214 2.147 -10.875 1.00 0.00 H new ATOM 0 HA VAL A 30 -8.468 0.951 -12.224 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.545 0.909 -13.059 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.486 0.873 -15.341 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.036 -0.515 -14.373 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.128 0.861 -14.655 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.969 3.022 -14.266 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.587 3.109 -13.529 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.136 3.218 -12.505 1.00 0.00 H new ATOM 431 N ASP A 31 -6.754 -0.934 -10.405 1.00 0.00 N ATOM 432 CA ASP A 31 -6.482 -2.295 -9.946 1.00 0.00 C ATOM 433 C ASP A 31 -5.475 -3.012 -10.851 1.00 0.00 C ATOM 434 O ASP A 31 -5.802 -4.004 -11.507 1.00 0.00 O ATOM 435 CB ASP A 31 -7.795 -3.080 -9.848 1.00 0.00 C ATOM 436 CG ASP A 31 -7.657 -4.376 -9.064 1.00 0.00 C ATOM 437 OD1 ASP A 31 -6.934 -4.386 -8.043 1.00 0.00 O ATOM 438 OD2 ASP A 31 -8.278 -5.381 -9.469 1.00 0.00 O ATOM 0 H ASP A 31 -6.625 -0.222 -9.686 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.029 -2.237 -8.956 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.551 -2.454 -9.374 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.152 -3.306 -10.853 1.00 0.00 H new ATOM 443 N LEU A 32 -4.241 -2.500 -10.874 1.00 0.00 N ATOM 444 CA LEU A 32 -3.173 -3.084 -11.689 1.00 0.00 C ATOM 445 C LEU A 32 -2.042 -3.631 -10.809 1.00 0.00 C ATOM 446 O LEU A 32 -0.870 -3.581 -11.191 1.00 0.00 O ATOM 447 CB LEU A 32 -2.616 -2.037 -12.665 1.00 0.00 C ATOM 448 CG LEU A 32 -3.207 -2.065 -14.079 1.00 0.00 C ATOM 449 CD1 LEU A 32 -2.784 -3.326 -14.820 1.00 0.00 C ATOM 450 CD2 LEU A 32 -4.724 -1.954 -14.033 1.00 0.00 C ATOM 0 H LEU A 32 -3.957 -1.681 -10.336 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.598 -3.913 -12.255 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.783 -1.047 -12.241 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.537 -2.174 -12.739 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.818 -1.205 -14.623 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.216 -3.322 -15.821 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.697 -3.357 -14.894 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.136 -4.203 -14.276 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.121 -1.976 -15.048 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.133 -2.790 -13.465 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.006 -1.017 -13.553 1.00 0.00 H new ATOM 462 N SER A 33 -2.394 -4.157 -9.633 1.00 0.00 N ATOM 463 CA SER A 33 -1.399 -4.712 -8.717 1.00 0.00 C ATOM 464 C SER A 33 -1.393 -6.239 -8.787 1.00 0.00 C ATOM 465 O SER A 33 -2.413 -6.879 -8.530 1.00 0.00 O ATOM 466 CB SER A 33 -1.671 -4.252 -7.281 1.00 0.00 C ATOM 467 OG SER A 33 -0.460 -4.047 -6.572 1.00 0.00 O ATOM 0 H SER A 33 -3.355 -4.209 -9.296 1.00 0.00 H new ATOM 0 HA SER A 33 -0.418 -4.346 -9.021 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.248 -3.328 -7.295 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.276 -4.998 -6.765 1.00 0.00 H new ATOM 0 HG SER A 33 -0.661 -3.752 -5.659 1.00 0.00 H new ATOM 473 N PRO A 34 -0.236 -6.845 -9.135 1.00 0.00 N ATOM 474 CA PRO A 34 -0.104 -8.306 -9.238 1.00 0.00 C ATOM 475 C PRO A 34 -0.441 -9.019 -7.928 1.00 0.00 C ATOM 476 O PRO A 34 -0.958 -10.136 -7.939 1.00 0.00 O ATOM 477 CB PRO A 34 1.373 -8.517 -9.596 1.00 0.00 C ATOM 478 CG PRO A 34 1.822 -7.216 -10.167 1.00 0.00 C ATOM 479 CD PRO A 34 1.028 -6.157 -9.456 1.00 0.00 C ATOM 0 HA PRO A 34 -0.795 -8.719 -9.973 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.958 -8.784 -8.716 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.493 -9.326 -10.316 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.891 -7.071 -10.014 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.646 -7.180 -11.242 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.536 -5.808 -8.557 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.863 -5.285 -10.088 1.00 0.00 H new ATOM 487 N HIS A 35 -0.150 -8.363 -6.803 1.00 0.00 N ATOM 488 CA HIS A 35 -0.429 -8.935 -5.486 1.00 0.00 C ATOM 489 C HIS A 35 -1.915 -8.819 -5.149 1.00 0.00 C ATOM 490 O HIS A 35 -2.514 -9.765 -4.633 1.00 0.00 O ATOM 491 CB HIS A 35 0.406 -8.243 -4.402 1.00 0.00 C ATOM 492 CG HIS A 35 1.831 -7.998 -4.799 1.00 0.00 C ATOM 493 ND1 HIS A 35 2.284 -6.782 -5.266 1.00 0.00 N ATOM 494 CD2 HIS A 35 2.903 -8.825 -4.805 1.00 0.00 C ATOM 495 CE1 HIS A 35 3.573 -6.871 -5.543 1.00 0.00 C ATOM 496 NE2 HIS A 35 3.972 -8.100 -5.272 1.00 0.00 N ATOM 0 H HIS A 35 0.278 -7.437 -6.778 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.157 -9.990 -5.517 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.060 -7.290 -4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.390 -8.854 -3.499 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.915 -9.861 -4.500 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.194 -6.075 -5.926 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.921 -8.454 -5.390 1.00 0.00 H new ATOM 505 N GLU A 36 -2.502 -7.654 -5.450 1.00 0.00 N ATOM 506 CA GLU A 36 -3.920 -7.406 -5.189 1.00 0.00 C ATOM 507 C GLU A 36 -4.254 -7.662 -3.718 1.00 0.00 C ATOM 508 O GLU A 36 -4.886 -8.661 -3.381 1.00 0.00 O ATOM 509 CB GLU A 36 -4.780 -8.290 -6.102 1.00 0.00 C ATOM 510 CG GLU A 36 -6.119 -7.675 -6.480 1.00 0.00 C ATOM 511 CD GLU A 36 -6.903 -8.543 -7.447 1.00 0.00 C ATOM 512 OE1 GLU A 36 -7.382 -9.617 -7.026 1.00 0.00 O ATOM 513 OE2 GLU A 36 -7.036 -8.151 -8.623 1.00 0.00 O ATOM 0 H GLU A 36 -2.012 -6.867 -5.876 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.138 -6.360 -5.404 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.221 -8.505 -7.013 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.958 -9.243 -5.604 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.710 -7.516 -5.578 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.952 -6.696 -6.929 1.00 0.00 H new ATOM 520 N VAL A 37 -3.813 -6.760 -2.842 1.00 0.00 N ATOM 521 CA VAL A 37 -4.062 -6.907 -1.409 1.00 0.00 C ATOM 522 C VAL A 37 -4.782 -5.688 -0.833 1.00 0.00 C ATOM 523 O VAL A 37 -4.704 -4.590 -1.389 1.00 0.00 O ATOM 524 CB VAL A 37 -2.746 -7.138 -0.630 1.00 0.00 C ATOM 525 CG1 VAL A 37 -2.063 -8.417 -1.094 1.00 0.00 C ATOM 526 CG2 VAL A 37 -1.807 -5.949 -0.776 1.00 0.00 C ATOM 0 H VAL A 37 -3.285 -5.925 -3.097 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.704 -7.780 -1.293 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.997 -7.243 0.426 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.139 -8.560 -0.533 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.726 -9.266 -0.924 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.834 -8.342 -2.157 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.890 -6.139 -0.218 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.567 -5.802 -1.829 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.290 -5.054 -0.385 1.00 0.00 H new ATOM 536 N THR A 38 -5.476 -5.888 0.289 1.00 0.00 N ATOM 537 CA THR A 38 -6.204 -4.803 0.946 1.00 0.00 C ATOM 538 C THR A 38 -5.266 -4.016 1.850 1.00 0.00 C ATOM 539 O THR A 38 -4.718 -4.557 2.814 1.00 0.00 O ATOM 540 CB THR A 38 -7.381 -5.341 1.770 1.00 0.00 C ATOM 541 OG1 THR A 38 -7.837 -6.582 1.261 1.00 0.00 O ATOM 542 CG2 THR A 38 -8.565 -4.398 1.809 1.00 0.00 C ATOM 0 H THR A 38 -5.549 -6.790 0.760 1.00 0.00 H new ATOM 0 HA THR A 38 -6.599 -4.148 0.170 1.00 0.00 H new ATOM 0 HB THR A 38 -6.990 -5.454 2.781 1.00 0.00 H new ATOM 0 HG1 THR A 38 -7.903 -7.231 1.992 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.362 -4.839 2.408 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.261 -3.450 2.252 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.926 -4.225 0.795 1.00 0.00 H new ATOM 550 N VAL A 39 -5.079 -2.740 1.529 1.00 0.00 N ATOM 551 CA VAL A 39 -4.199 -1.883 2.307 1.00 0.00 C ATOM 552 C VAL A 39 -4.988 -0.830 3.084 1.00 0.00 C ATOM 553 O VAL A 39 -5.799 -0.096 2.515 1.00 0.00 O ATOM 554 CB VAL A 39 -3.139 -1.201 1.410 1.00 0.00 C ATOM 555 CG1 VAL A 39 -3.785 -0.279 0.384 1.00 0.00 C ATOM 556 CG2 VAL A 39 -2.128 -0.448 2.258 1.00 0.00 C ATOM 0 H VAL A 39 -5.526 -2.279 0.736 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.683 -2.522 3.024 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.614 -1.982 0.860 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.011 0.183 -0.229 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.455 -0.856 -0.253 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.352 0.497 0.898 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.390 0.025 1.610 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.641 0.316 2.843 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.627 -1.144 2.931 1.00 0.00 H new ATOM 566 N LEU A 40 -4.740 -0.767 4.392 1.00 0.00 N ATOM 567 CA LEU A 40 -5.414 0.189 5.264 1.00 0.00 C ATOM 568 C LEU A 40 -4.391 1.071 5.974 1.00 0.00 C ATOM 569 O LEU A 40 -3.389 0.574 6.490 1.00 0.00 O ATOM 570 CB LEU A 40 -6.293 -0.542 6.290 1.00 0.00 C ATOM 571 CG LEU A 40 -5.542 -1.407 7.313 1.00 0.00 C ATOM 572 CD1 LEU A 40 -6.377 -1.593 8.573 1.00 0.00 C ATOM 573 CD2 LEU A 40 -5.179 -2.759 6.713 1.00 0.00 C ATOM 0 H LEU A 40 -4.073 -1.372 4.871 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.055 0.822 4.651 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.882 0.199 6.831 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.997 -1.177 5.752 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.620 -0.892 7.582 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.828 -2.209 9.286 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.585 -0.620 9.018 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.316 -2.084 8.318 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.648 -3.355 7.455 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.088 -3.280 6.412 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.541 -2.611 5.842 1.00 0.00 H new ATOM 585 N VAL A 41 -4.645 2.379 5.997 1.00 0.00 N ATOM 586 CA VAL A 41 -3.740 3.322 6.647 1.00 0.00 C ATOM 587 C VAL A 41 -4.427 4.018 7.814 1.00 0.00 C ATOM 588 O VAL A 41 -5.518 4.574 7.667 1.00 0.00 O ATOM 589 CB VAL A 41 -3.217 4.394 5.663 1.00 0.00 C ATOM 590 CG1 VAL A 41 -2.156 5.262 6.328 1.00 0.00 C ATOM 591 CG2 VAL A 41 -2.665 3.751 4.397 1.00 0.00 C ATOM 0 H VAL A 41 -5.468 2.807 5.574 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.894 2.740 7.011 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.056 5.030 5.381 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.801 6.010 5.619 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.586 5.761 7.197 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.321 4.637 6.645 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.304 4.527 3.722 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.843 3.084 4.656 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.453 3.181 3.905 1.00 0.00 H new ATOM 601 N ASP A 42 -3.774 3.991 8.972 1.00 0.00 N ATOM 602 CA ASP A 42 -4.307 4.625 10.166 1.00 0.00 C ATOM 603 C ASP A 42 -4.016 6.122 10.146 1.00 0.00 C ATOM 604 O ASP A 42 -2.967 6.554 9.663 1.00 0.00 O ATOM 605 CB ASP A 42 -3.720 3.975 11.424 1.00 0.00 C ATOM 606 CG ASP A 42 -2.209 4.110 11.513 1.00 0.00 C ATOM 607 OD1 ASP A 42 -1.503 3.410 10.757 1.00 0.00 O ATOM 608 OD2 ASP A 42 -1.733 4.910 12.345 1.00 0.00 O ATOM 0 H ASP A 42 -2.872 3.534 9.106 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.388 4.486 10.182 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.172 4.429 12.306 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.986 2.918 11.438 1.00 0.00 H new ATOM 613 N GLY A 43 -4.962 6.903 10.658 1.00 0.00 N ATOM 614 CA GLY A 43 -4.812 8.350 10.685 1.00 0.00 C ATOM 615 C GLY A 43 -3.653 8.807 11.552 1.00 0.00 C ATOM 616 O GLY A 43 -3.842 9.147 12.722 1.00 0.00 O ATOM 0 H GLY A 43 -5.835 6.559 11.057 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.664 8.714 9.668 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.734 8.799 11.054 1.00 0.00 H new ATOM 620 N ARG A 44 -2.451 8.812 10.976 1.00 0.00 N ATOM 621 CA ARG A 44 -1.252 9.223 11.697 1.00 0.00 C ATOM 622 C ARG A 44 -0.448 10.242 10.888 1.00 0.00 C ATOM 623 O ARG A 44 -0.030 9.960 9.763 1.00 0.00 O ATOM 624 CB ARG A 44 -0.382 8.005 12.009 1.00 0.00 C ATOM 625 CG ARG A 44 -0.399 7.602 13.474 1.00 0.00 C ATOM 626 CD ARG A 44 0.894 6.911 13.875 1.00 0.00 C ATOM 627 NE ARG A 44 0.960 6.662 15.316 1.00 0.00 N ATOM 628 CZ ARG A 44 2.088 6.391 15.978 1.00 0.00 C ATOM 629 NH1 ARG A 44 3.249 6.318 15.332 1.00 0.00 N ATOM 630 NH2 ARG A 44 2.055 6.189 17.291 1.00 0.00 N ATOM 0 H ARG A 44 -2.284 8.535 10.009 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.562 9.693 12.630 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.721 7.163 11.406 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.645 8.217 11.711 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.548 8.486 14.094 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.242 6.936 13.660 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.981 5.966 13.340 1.00 0.00 H new ATOM 0 HD3 ARG A 44 1.742 7.526 13.574 1.00 0.00 H new ATOM 0 HE ARG A 44 0.090 6.698 15.848 1.00 0.00 H new ATOM 0 HH11 ARG A 44 3.282 6.469 14.324 1.00 0.00 H new ATOM 0 HH12 ARG A 44 4.106 6.111 15.845 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.169 6.241 17.793 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.916 5.982 17.797 1.00 0.00 H new ATOM 644 N PRO A 45 -0.220 11.445 11.455 1.00 0.00 N ATOM 645 CA PRO A 45 0.541 12.510 10.785 1.00 0.00 C ATOM 646 C PRO A 45 1.936 12.053 10.358 1.00 0.00 C ATOM 647 O PRO A 45 2.716 11.565 11.178 1.00 0.00 O ATOM 648 CB PRO A 45 0.644 13.606 11.853 1.00 0.00 C ATOM 649 CG PRO A 45 -0.499 13.351 12.773 1.00 0.00 C ATOM 650 CD PRO A 45 -0.687 11.861 12.791 1.00 0.00 C ATOM 0 HA PRO A 45 0.054 12.835 9.866 1.00 0.00 H new ATOM 0 HB2 PRO A 45 1.596 13.555 12.382 1.00 0.00 H new ATOM 0 HB3 PRO A 45 0.579 14.599 11.408 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.288 13.730 13.773 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.401 13.855 12.425 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -0.106 11.392 13.585 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.730 11.589 12.956 1.00 0.00 H new ATOM 658 N VAL A 46 2.241 12.216 9.070 1.00 0.00 N ATOM 659 CA VAL A 46 3.543 11.823 8.530 1.00 0.00 C ATOM 660 C VAL A 46 4.401 13.049 8.217 1.00 0.00 C ATOM 661 O VAL A 46 3.872 14.126 7.937 1.00 0.00 O ATOM 662 CB VAL A 46 3.398 10.964 7.251 1.00 0.00 C ATOM 663 CG1 VAL A 46 2.704 9.646 7.565 1.00 0.00 C ATOM 664 CG2 VAL A 46 2.648 11.723 6.160 1.00 0.00 C ATOM 0 H VAL A 46 1.604 12.617 8.382 1.00 0.00 H new ATOM 0 HA VAL A 46 4.033 11.225 9.298 1.00 0.00 H new ATOM 0 HB VAL A 46 4.399 10.745 6.878 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.612 9.057 6.653 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.291 9.091 8.297 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.712 9.845 7.970 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.561 11.095 5.274 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.652 11.985 6.518 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.194 12.632 5.908 1.00 0.00 H new ATOM 674 N PRO A 47 5.744 12.903 8.263 1.00 0.00 N ATOM 675 CA PRO A 47 6.674 14.006 7.984 1.00 0.00 C ATOM 676 C PRO A 47 6.380 14.696 6.655 1.00 0.00 C ATOM 677 O PRO A 47 6.702 14.173 5.586 1.00 0.00 O ATOM 678 CB PRO A 47 8.041 13.319 7.939 1.00 0.00 C ATOM 679 CG PRO A 47 7.880 12.120 8.800 1.00 0.00 C ATOM 680 CD PRO A 47 6.463 11.657 8.596 1.00 0.00 C ATOM 0 HA PRO A 47 6.603 14.794 8.733 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.314 13.043 6.920 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.828 13.974 8.313 1.00 0.00 H new ATOM 0 HG2 PRO A 47 8.590 11.341 8.522 1.00 0.00 H new ATOM 0 HG3 PRO A 47 8.066 12.362 9.846 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.391 10.924 7.793 1.00 0.00 H new ATOM 0 HD3 PRO A 47 6.060 11.187 9.493 1.00 0.00 H new ATOM 688 N GLU A 48 5.771 15.875 6.735 1.00 0.00 N ATOM 689 CA GLU A 48 5.434 16.651 5.545 1.00 0.00 C ATOM 690 C GLU A 48 6.696 17.175 4.847 1.00 0.00 C ATOM 691 O GLU A 48 6.638 17.599 3.691 1.00 0.00 O ATOM 692 CB GLU A 48 4.512 17.820 5.912 1.00 0.00 C ATOM 693 CG GLU A 48 3.388 17.439 6.867 1.00 0.00 C ATOM 694 CD GLU A 48 2.322 18.513 6.977 1.00 0.00 C ATOM 695 OE1 GLU A 48 2.543 19.495 7.718 1.00 0.00 O ATOM 696 OE2 GLU A 48 1.267 18.371 6.326 1.00 0.00 O ATOM 0 H GLU A 48 5.500 16.316 7.614 1.00 0.00 H new ATOM 0 HA GLU A 48 4.912 15.990 4.853 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.108 18.613 6.365 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.078 18.229 5.000 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.928 16.510 6.528 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.806 17.246 7.855 1.00 0.00 H new ATOM 703 N ASP A 49 7.836 17.138 5.552 1.00 0.00 N ATOM 704 CA ASP A 49 9.103 17.606 4.988 1.00 0.00 C ATOM 705 C ASP A 49 9.912 16.457 4.369 1.00 0.00 C ATOM 706 O ASP A 49 11.110 16.603 4.115 1.00 0.00 O ATOM 707 CB ASP A 49 9.934 18.309 6.067 1.00 0.00 C ATOM 708 CG ASP A 49 9.342 19.644 6.479 1.00 0.00 C ATOM 709 OD1 ASP A 49 9.426 20.603 5.683 1.00 0.00 O ATOM 710 OD2 ASP A 49 8.794 19.729 7.598 1.00 0.00 O ATOM 0 H ASP A 49 7.903 16.790 6.508 1.00 0.00 H new ATOM 0 HA ASP A 49 8.867 18.313 4.192 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.009 17.663 6.942 1.00 0.00 H new ATOM 0 HB3 ASP A 49 10.948 18.463 5.697 1.00 0.00 H new ATOM 715 N GLN A 50 9.256 15.317 4.116 1.00 0.00 N ATOM 716 CA GLN A 50 9.923 14.162 3.517 1.00 0.00 C ATOM 717 C GLN A 50 9.818 14.180 1.983 1.00 0.00 C ATOM 718 O GLN A 50 10.408 13.334 1.310 1.00 0.00 O ATOM 719 CB GLN A 50 9.312 12.865 4.065 1.00 0.00 C ATOM 720 CG GLN A 50 10.334 11.785 4.382 1.00 0.00 C ATOM 721 CD GLN A 50 9.874 10.859 5.494 1.00 0.00 C ATOM 722 OE1 GLN A 50 9.034 9.985 5.281 1.00 0.00 O ATOM 723 NE2 GLN A 50 10.422 11.048 6.690 1.00 0.00 N ATOM 0 H GLN A 50 8.266 15.173 4.318 1.00 0.00 H new ATOM 0 HA GLN A 50 10.979 14.212 3.781 1.00 0.00 H new ATOM 0 HB2 GLN A 50 8.749 13.095 4.970 1.00 0.00 H new ATOM 0 HB3 GLN A 50 8.600 12.475 3.337 1.00 0.00 H new ATOM 0 HG2 GLN A 50 10.530 11.200 3.484 1.00 0.00 H new ATOM 0 HG3 GLN A 50 11.276 12.253 4.669 1.00 0.00 H new ATOM 0 HE21 GLN A 50 11.115 11.785 6.823 1.00 0.00 H new ATOM 0 HE22 GLN A 50 10.150 10.456 7.475 1.00 0.00 H new ATOM 732 N SER A 51 9.056 15.140 1.437 1.00 0.00 N ATOM 733 CA SER A 51 8.861 15.256 -0.012 1.00 0.00 C ATOM 734 C SER A 51 8.167 14.011 -0.577 1.00 0.00 C ATOM 735 O SER A 51 8.309 13.688 -1.760 1.00 0.00 O ATOM 736 CB SER A 51 10.198 15.487 -0.727 1.00 0.00 C ATOM 737 OG SER A 51 10.067 16.466 -1.744 1.00 0.00 O ATOM 0 H SER A 51 8.564 15.849 1.982 1.00 0.00 H new ATOM 0 HA SER A 51 8.218 16.118 -0.190 1.00 0.00 H new ATOM 0 HB2 SER A 51 10.950 15.805 -0.005 1.00 0.00 H new ATOM 0 HB3 SER A 51 10.549 14.551 -1.161 1.00 0.00 H new ATOM 0 HG SER A 51 10.932 16.598 -2.185 1.00 0.00 H new ATOM 743 N VAL A 52 7.408 13.324 0.279 1.00 0.00 N ATOM 744 CA VAL A 52 6.680 12.125 -0.106 1.00 0.00 C ATOM 745 C VAL A 52 5.822 11.641 1.066 1.00 0.00 C ATOM 746 O VAL A 52 6.333 11.060 2.026 1.00 0.00 O ATOM 747 CB VAL A 52 7.637 10.996 -0.578 1.00 0.00 C ATOM 748 CG1 VAL A 52 8.640 10.623 0.508 1.00 0.00 C ATOM 749 CG2 VAL A 52 6.848 9.776 -1.029 1.00 0.00 C ATOM 0 H VAL A 52 7.284 13.587 1.257 1.00 0.00 H new ATOM 0 HA VAL A 52 6.036 12.378 -0.948 1.00 0.00 H new ATOM 0 HB VAL A 52 8.202 11.375 -1.430 1.00 0.00 H new ATOM 0 HG11 VAL A 52 9.293 9.830 0.143 1.00 0.00 H new ATOM 0 HG12 VAL A 52 9.239 11.497 0.766 1.00 0.00 H new ATOM 0 HG13 VAL A 52 8.106 10.275 1.392 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.537 8.997 -1.356 1.00 0.00 H new ATOM 0 HG22 VAL A 52 6.247 9.404 -0.199 1.00 0.00 H new ATOM 0 HG23 VAL A 52 6.194 10.051 -1.856 1.00 0.00 H new ATOM 759 N GLU A 53 4.518 11.911 0.989 1.00 0.00 N ATOM 760 CA GLU A 53 3.589 11.522 2.052 1.00 0.00 C ATOM 761 C GLU A 53 3.326 10.018 2.017 1.00 0.00 C ATOM 762 O GLU A 53 2.291 9.566 1.520 1.00 0.00 O ATOM 763 CB GLU A 53 2.268 12.300 1.939 1.00 0.00 C ATOM 764 CG GLU A 53 2.447 13.798 1.717 1.00 0.00 C ATOM 765 CD GLU A 53 1.875 14.634 2.848 1.00 0.00 C ATOM 766 OE1 GLU A 53 2.380 14.521 3.987 1.00 0.00 O ATOM 767 OE2 GLU A 53 0.926 15.405 2.595 1.00 0.00 O ATOM 0 H GLU A 53 4.082 12.396 0.205 1.00 0.00 H new ATOM 0 HA GLU A 53 4.051 11.770 3.008 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.685 11.888 1.115 1.00 0.00 H new ATOM 0 HB3 GLU A 53 1.688 12.145 2.849 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.509 14.020 1.608 1.00 0.00 H new ATOM 0 HG3 GLU A 53 1.965 14.082 0.782 1.00 0.00 H new ATOM 774 N VAL A 54 4.277 9.246 2.544 1.00 0.00 N ATOM 775 CA VAL A 54 4.161 7.789 2.572 1.00 0.00 C ATOM 776 C VAL A 54 3.855 7.276 3.977 1.00 0.00 C ATOM 777 O VAL A 54 4.059 7.980 4.968 1.00 0.00 O ATOM 778 CB VAL A 54 5.447 7.103 2.062 1.00 0.00 C ATOM 779 CG1 VAL A 54 5.585 7.281 0.559 1.00 0.00 C ATOM 780 CG2 VAL A 54 6.677 7.636 2.787 1.00 0.00 C ATOM 0 H VAL A 54 5.137 9.607 2.958 1.00 0.00 H new ATOM 0 HA VAL A 54 3.334 7.537 1.908 1.00 0.00 H new ATOM 0 HB VAL A 54 5.371 6.037 2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.497 6.791 0.217 1.00 0.00 H new ATOM 0 HG12 VAL A 54 4.725 6.836 0.059 1.00 0.00 H new ATOM 0 HG13 VAL A 54 5.633 8.344 0.321 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.568 7.136 2.408 1.00 0.00 H new ATOM 0 HG22 VAL A 54 6.763 8.709 2.616 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.581 7.445 3.856 1.00 0.00 H new ATOM 790 N ASP A 55 3.369 6.038 4.047 1.00 0.00 N ATOM 791 CA ASP A 55 3.033 5.407 5.320 1.00 0.00 C ATOM 792 C ASP A 55 3.228 3.894 5.243 1.00 0.00 C ATOM 793 O ASP A 55 2.918 3.274 4.224 1.00 0.00 O ATOM 794 CB ASP A 55 1.584 5.725 5.703 1.00 0.00 C ATOM 795 CG ASP A 55 1.349 5.659 7.200 1.00 0.00 C ATOM 796 OD1 ASP A 55 1.063 4.554 7.708 1.00 0.00 O ATOM 797 OD2 ASP A 55 1.453 6.711 7.864 1.00 0.00 O ATOM 0 H ASP A 55 3.199 5.450 3.231 1.00 0.00 H new ATOM 0 HA ASP A 55 3.701 5.805 6.084 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.327 6.721 5.342 1.00 0.00 H new ATOM 0 HB3 ASP A 55 0.917 5.023 5.203 1.00 0.00 H new ATOM 802 N ARG A 56 3.724 3.298 6.328 1.00 0.00 N ATOM 803 CA ARG A 56 3.930 1.853 6.370 1.00 0.00 C ATOM 804 C ARG A 56 2.721 1.178 7.009 1.00 0.00 C ATOM 805 O ARG A 56 2.324 1.518 8.125 1.00 0.00 O ATOM 806 CB ARG A 56 5.199 1.503 7.153 1.00 0.00 C ATOM 807 CG ARG A 56 5.407 0.004 7.334 1.00 0.00 C ATOM 808 CD ARG A 56 6.819 -0.310 7.804 1.00 0.00 C ATOM 809 NE ARG A 56 7.017 0.035 9.211 1.00 0.00 N ATOM 810 CZ ARG A 56 6.595 -0.714 10.234 1.00 0.00 C ATOM 811 NH1 ARG A 56 5.959 -1.864 10.014 1.00 0.00 N ATOM 812 NH2 ARG A 56 6.813 -0.313 11.482 1.00 0.00 N ATOM 0 H ARG A 56 3.988 3.790 7.182 1.00 0.00 H new ATOM 0 HA ARG A 56 4.049 1.492 5.348 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.062 1.922 6.636 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.154 1.977 8.134 1.00 0.00 H new ATOM 0 HG2 ARG A 56 4.688 -0.379 8.058 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.214 -0.508 6.391 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.022 -1.371 7.659 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.535 0.238 7.192 1.00 0.00 H new ATOM 0 HE ARG A 56 7.509 0.903 9.425 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.791 -2.179 9.059 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.640 -2.429 10.801 1.00 0.00 H new ATOM 0 HH21 ARG A 56 7.302 0.565 11.658 1.00 0.00 H new ATOM 0 HH22 ARG A 56 6.492 -0.883 12.264 1.00 0.00 H new ATOM 826 N VAL A 57 2.132 0.231 6.285 1.00 0.00 N ATOM 827 CA VAL A 57 0.953 -0.486 6.762 1.00 0.00 C ATOM 828 C VAL A 57 1.047 -1.984 6.466 1.00 0.00 C ATOM 829 O VAL A 57 1.904 -2.419 5.698 1.00 0.00 O ATOM 830 CB VAL A 57 -0.333 0.084 6.125 1.00 0.00 C ATOM 831 CG1 VAL A 57 -0.667 1.446 6.720 1.00 0.00 C ATOM 832 CG2 VAL A 57 -0.188 0.182 4.612 1.00 0.00 C ATOM 0 H VAL A 57 2.453 -0.059 5.361 1.00 0.00 H new ATOM 0 HA VAL A 57 0.911 -0.348 7.842 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.154 -0.598 6.345 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.576 1.832 6.259 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.820 1.346 7.795 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.156 2.136 6.533 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.105 0.586 4.184 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.646 0.840 4.368 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -0.001 -0.809 4.199 1.00 0.00 H new ATOM 842 N LYS A 58 0.157 -2.765 7.075 1.00 0.00 N ATOM 843 CA LYS A 58 0.133 -4.215 6.864 1.00 0.00 C ATOM 844 C LYS A 58 -0.998 -4.593 5.908 1.00 0.00 C ATOM 845 O LYS A 58 -2.111 -4.074 6.019 1.00 0.00 O ATOM 846 CB LYS A 58 -0.023 -4.965 8.194 1.00 0.00 C ATOM 847 CG LYS A 58 -0.911 -4.258 9.209 1.00 0.00 C ATOM 848 CD LYS A 58 -0.986 -5.027 10.520 1.00 0.00 C ATOM 849 CE LYS A 58 0.378 -5.119 11.192 1.00 0.00 C ATOM 850 NZ LYS A 58 0.271 -5.272 12.672 1.00 0.00 N ATOM 0 H LYS A 58 -0.557 -2.421 7.718 1.00 0.00 H new ATOM 0 HA LYS A 58 1.085 -4.507 6.420 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.435 -5.954 7.994 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.964 -5.113 8.632 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.524 -3.256 9.396 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.913 -4.141 8.797 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.691 -4.536 11.191 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.369 -6.030 10.333 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.927 -5.966 10.780 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.955 -4.223 10.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.224 -5.330 13.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.229 -4.452 13.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.256 -6.141 12.894 1.00 0.00 H new ATOM 864 N VAL A 59 -0.705 -5.488 4.964 1.00 0.00 N ATOM 865 CA VAL A 59 -1.700 -5.920 3.981 1.00 0.00 C ATOM 866 C VAL A 59 -1.859 -7.438 3.953 1.00 0.00 C ATOM 867 O VAL A 59 -0.882 -8.178 4.070 1.00 0.00 O ATOM 868 CB VAL A 59 -1.342 -5.442 2.556 1.00 0.00 C ATOM 869 CG1 VAL A 59 -1.607 -3.952 2.402 1.00 0.00 C ATOM 870 CG2 VAL A 59 0.106 -5.770 2.215 1.00 0.00 C ATOM 0 H VAL A 59 0.210 -5.927 4.859 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.640 -5.466 4.294 1.00 0.00 H new ATOM 0 HB VAL A 59 -1.982 -5.977 1.854 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.347 -3.639 1.391 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.662 -3.749 2.585 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -1.001 -3.399 3.120 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.330 -5.422 1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.768 -5.275 2.925 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.257 -6.848 2.269 1.00 0.00 H new ATOM 880 N LEU A 60 -3.100 -7.894 3.778 1.00 0.00 N ATOM 881 CA LEU A 60 -3.391 -9.325 3.709 1.00 0.00 C ATOM 882 C LEU A 60 -3.506 -9.774 2.250 1.00 0.00 C ATOM 883 O LEU A 60 -4.135 -9.097 1.434 1.00 0.00 O ATOM 884 CB LEU A 60 -4.678 -9.660 4.479 1.00 0.00 C ATOM 885 CG LEU A 60 -5.957 -8.973 3.980 1.00 0.00 C ATOM 886 CD1 LEU A 60 -6.731 -9.892 3.044 1.00 0.00 C ATOM 887 CD2 LEU A 60 -6.829 -8.554 5.156 1.00 0.00 C ATOM 0 H LEU A 60 -3.919 -7.293 3.682 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.567 -9.865 4.176 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.830 -10.739 4.442 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.531 -9.395 5.526 1.00 0.00 H new ATOM 0 HG LEU A 60 -5.672 -8.080 3.424 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -7.634 -9.386 2.702 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.109 -10.144 2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.005 -10.804 3.574 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.732 -8.069 4.785 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -7.103 -9.434 5.737 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -6.277 -7.859 5.789 1.00 0.00 H new ATOM 899 N ARG A 61 -2.887 -10.913 1.928 1.00 0.00 N ATOM 900 CA ARG A 61 -2.914 -11.448 0.563 1.00 0.00 C ATOM 901 C ARG A 61 -4.349 -11.698 0.099 1.00 0.00 C ATOM 902 O ARG A 61 -5.127 -12.357 0.792 1.00 0.00 O ATOM 903 CB ARG A 61 -2.103 -12.748 0.480 1.00 0.00 C ATOM 904 CG ARG A 61 -0.763 -12.590 -0.223 1.00 0.00 C ATOM 905 CD ARG A 61 -0.002 -13.908 -0.283 1.00 0.00 C ATOM 906 NE ARG A 61 -0.165 -14.580 -1.573 1.00 0.00 N ATOM 907 CZ ARG A 61 0.519 -14.265 -2.677 1.00 0.00 C ATOM 908 NH1 ARG A 61 1.429 -13.293 -2.657 1.00 0.00 N ATOM 909 NH2 ARG A 61 0.296 -14.930 -3.806 1.00 0.00 N ATOM 0 H ARG A 61 -2.362 -11.482 2.592 1.00 0.00 H new ATOM 0 HA ARG A 61 -2.464 -10.706 -0.096 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.932 -13.124 1.489 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.692 -13.500 -0.045 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -0.924 -12.216 -1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.162 -11.846 0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.057 -13.723 -0.102 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -0.351 -14.564 0.514 1.00 0.00 H new ATOM 0 HE ARG A 61 -0.845 -15.338 -1.633 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.609 -12.781 -1.793 1.00 0.00 H new ATOM 0 HH12 ARG A 61 1.946 -13.060 -3.505 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.396 -15.679 -3.829 1.00 0.00 H new ATOM 0 HH22 ARG A 61 0.817 -14.691 -4.650 1.00 0.00 H new ATOM 923 N LEU A 62 -4.694 -11.166 -1.075 1.00 0.00 N ATOM 924 CA LEU A 62 -6.036 -11.332 -1.626 1.00 0.00 C ATOM 925 C LEU A 62 -5.979 -11.833 -3.071 1.00 0.00 C ATOM 926 O LEU A 62 -5.744 -11.058 -3.999 1.00 0.00 O ATOM 927 CB LEU A 62 -6.807 -10.009 -1.549 1.00 0.00 C ATOM 928 CG LEU A 62 -8.259 -10.132 -1.080 1.00 0.00 C ATOM 929 CD1 LEU A 62 -8.665 -8.910 -0.271 1.00 0.00 C ATOM 930 CD2 LEU A 62 -9.188 -10.318 -2.270 1.00 0.00 C ATOM 0 H LEU A 62 -4.063 -10.618 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.559 -12.080 -1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -6.278 -9.337 -0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.798 -9.543 -2.534 1.00 0.00 H new ATOM 0 HG LEU A 62 -8.341 -11.010 -0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -9.700 -9.016 0.053 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -8.018 -8.820 0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.568 -8.017 -0.888 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -10.216 -10.404 -1.919 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -9.102 -9.459 -2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.912 -11.224 -2.809 1.00 0.00 H new ATOM 942 N ILE A 63 -6.195 -13.136 -3.253 1.00 0.00 N ATOM 943 CA ILE A 63 -6.167 -13.743 -4.585 1.00 0.00 C ATOM 944 C ILE A 63 -7.195 -14.872 -4.707 1.00 0.00 C ATOM 945 O ILE A 63 -7.783 -15.297 -3.711 1.00 0.00 O ATOM 946 CB ILE A 63 -4.759 -14.288 -4.932 1.00 0.00 C ATOM 947 CG1 ILE A 63 -4.239 -15.215 -3.826 1.00 0.00 C ATOM 948 CG2 ILE A 63 -3.788 -13.137 -5.160 1.00 0.00 C ATOM 949 CD1 ILE A 63 -4.616 -16.667 -4.023 1.00 0.00 C ATOM 0 H ILE A 63 -6.391 -13.791 -2.496 1.00 0.00 H new ATOM 0 HA ILE A 63 -6.423 -12.955 -5.293 1.00 0.00 H new ATOM 0 HB ILE A 63 -4.837 -14.869 -5.851 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.153 -15.134 -3.777 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -4.628 -14.875 -2.866 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.803 -13.535 -5.403 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.143 -12.519 -5.985 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.722 -12.532 -4.256 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.214 -17.262 -3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -5.702 -16.762 -4.042 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -4.204 -17.025 -4.967 1.00 0.00 H new ATOM 961 N LYS A 64 -7.407 -15.350 -5.937 1.00 0.00 N ATOM 962 CA LYS A 64 -8.367 -16.427 -6.192 1.00 0.00 C ATOM 963 C LYS A 64 -7.806 -17.781 -5.759 1.00 0.00 C ATOM 964 O LYS A 64 -6.636 -18.085 -6.001 1.00 0.00 O ATOM 965 CB LYS A 64 -8.746 -16.472 -7.677 1.00 0.00 C ATOM 966 CG LYS A 64 -10.187 -16.070 -7.956 1.00 0.00 C ATOM 967 CD LYS A 64 -11.170 -17.147 -7.516 1.00 0.00 C ATOM 968 CE LYS A 64 -12.389 -16.545 -6.832 1.00 0.00 C ATOM 969 NZ LYS A 64 -13.503 -17.526 -6.701 1.00 0.00 N ATOM 0 H LYS A 64 -6.927 -15.009 -6.770 1.00 0.00 H new ATOM 0 HA LYS A 64 -9.260 -16.219 -5.603 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -8.080 -15.811 -8.232 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -8.581 -17.481 -8.054 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -10.412 -15.139 -7.436 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -10.311 -15.878 -9.022 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.487 -17.727 -8.383 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -10.673 -17.838 -6.835 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -12.107 -16.184 -5.843 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -12.733 -15.681 -7.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.312 -17.072 -6.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.791 -17.852 -7.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.185 -18.339 -6.136 1.00 0.00 H new ATOM 983 N GLY A 65 -8.653 -18.589 -5.122 1.00 0.00 N ATOM 984 CA GLY A 65 -8.238 -19.903 -4.660 1.00 0.00 C ATOM 985 C GLY A 65 -8.878 -20.275 -3.335 1.00 0.00 C ATOM 986 O GLY A 65 -8.514 -19.728 -2.292 1.00 0.00 O ATOM 0 H GLY A 65 -9.624 -18.354 -4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.500 -20.649 -5.410 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.153 -19.923 -4.556 1.00 0.00 H new ATOM 990 N GLY A 66 -9.837 -21.200 -3.379 1.00 0.00 N ATOM 991 CA GLY A 66 -10.521 -21.626 -2.170 1.00 0.00 C ATOM 992 C GLY A 66 -11.937 -21.089 -2.090 1.00 0.00 C ATOM 993 O GLY A 66 -12.102 -19.852 -2.027 1.00 0.00 O ATOM 0 H GLY A 66 -10.152 -21.662 -4.232 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -10.545 -22.715 -2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -9.958 -21.290 -1.299 1.00 0.00 H new TER 997 GLY A 66