USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 471 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.027 X(o=-0.027,f=-0.085) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -6.08! C(o=-6.1!,f=-6.3!) USER MOD Single : A 18 GLN : amide:sc= -2.26! C(o=-2.3!,f=-9.4!) USER MOD Single : A 20 MET CE :methyl 160:sc= -2.72 (180deg=-4.86!) USER MOD Single : A 22 ASN : amide:sc= -0.14 K(o=-0.14,f=-1.7!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 CYS SG : rot 180:sc= -0.698 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.711 F(o=-1.5,f=-0.71) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.285 K(o=-0.29,f=-2.1!) USER MOD Single : A 40 GLN : amide:sc=-0.00898 X(o=-0.009,f=-0.041) USER MOD Single : A 43 HIS : no HD1:sc= -0.72 K(o=-0.72,f=-1.2) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.772 F(o=-2.6,f=-0.77) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.0279 X(o=-0.028,f=-0.19) USER MOD Single : A 57 THR OG1 : rot -64:sc= 0.623 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0.084) USER MOD Single : A 61 ASN : amide:sc=-0.000637 X(o=-0.00064,f=-0.33) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 HIS : no HD1:sc= -0.992 X(o=-0.99,f=-0.75) USER MOD Single : A 66 HIS : no HD1:sc= -0.308 X(o=-0.31,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.607 23.985 -16.846 1.00 0.00 N ATOM 2 CA GLY A 1 16.894 24.082 -15.425 1.00 0.00 C ATOM 3 C GLY A 1 18.394 23.944 -15.158 1.00 0.00 C ATOM 4 O GLY A 1 19.186 24.774 -15.603 1.00 0.00 O ATOM 0 H1 GLY A 1 15.583 24.082 -17.001 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.107 24.743 -17.354 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.925 23.061 -17.202 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.540 25.040 -15.043 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.352 23.304 -14.887 1.00 0.00 H new ATOM 8 N SER A 2 18.739 22.891 -14.432 1.00 0.00 N ATOM 9 CA SER A 2 20.130 22.634 -14.101 1.00 0.00 C ATOM 10 C SER A 2 20.489 21.185 -14.434 1.00 0.00 C ATOM 11 O SER A 2 21.395 20.932 -15.227 1.00 0.00 O ATOM 12 CB SER A 2 20.407 22.923 -12.624 1.00 0.00 C ATOM 13 OG SER A 2 21.124 24.141 -12.443 1.00 0.00 O ATOM 0 H SER A 2 18.079 22.206 -14.064 1.00 0.00 H new ATOM 0 HA SER A 2 20.752 23.302 -14.697 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.463 22.974 -12.082 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.977 22.099 -12.194 1.00 0.00 H new ATOM 0 HG SER A 2 21.279 24.290 -11.487 1.00 0.00 H new ATOM 19 N SER A 3 19.760 20.270 -13.812 1.00 0.00 N ATOM 20 CA SER A 3 19.990 18.852 -14.033 1.00 0.00 C ATOM 21 C SER A 3 21.423 18.487 -13.639 1.00 0.00 C ATOM 22 O SER A 3 22.261 19.366 -13.447 1.00 0.00 O ATOM 23 CB SER A 3 19.728 18.472 -15.491 1.00 0.00 C ATOM 24 OG SER A 3 18.340 18.518 -15.814 1.00 0.00 O ATOM 0 H SER A 3 19.009 20.483 -13.155 1.00 0.00 H new ATOM 0 HA SER A 3 19.294 18.291 -13.409 1.00 0.00 H new ATOM 0 HB2 SER A 3 20.275 19.150 -16.146 1.00 0.00 H new ATOM 0 HB3 SER A 3 20.111 17.469 -15.679 1.00 0.00 H new ATOM 0 HG SER A 3 18.214 18.271 -16.754 1.00 0.00 H new ATOM 30 N GLY A 4 21.659 17.188 -13.529 1.00 0.00 N ATOM 31 CA GLY A 4 22.976 16.695 -13.161 1.00 0.00 C ATOM 32 C GLY A 4 23.039 15.170 -13.264 1.00 0.00 C ATOM 33 O GLY A 4 23.172 14.481 -12.254 1.00 0.00 O ATOM 0 H GLY A 4 20.961 16.462 -13.688 1.00 0.00 H new ATOM 0 HA2 GLY A 4 23.729 17.138 -13.812 1.00 0.00 H new ATOM 0 HA3 GLY A 4 23.213 17.004 -12.143 1.00 0.00 H new ATOM 37 N SER A 5 22.941 14.687 -14.494 1.00 0.00 N ATOM 38 CA SER A 5 22.985 13.256 -14.742 1.00 0.00 C ATOM 39 C SER A 5 21.768 12.578 -14.111 1.00 0.00 C ATOM 40 O SER A 5 21.528 12.715 -12.912 1.00 0.00 O ATOM 41 CB SER A 5 24.276 12.643 -14.197 1.00 0.00 C ATOM 42 OG SER A 5 24.727 11.551 -14.994 1.00 0.00 O ATOM 0 H SER A 5 22.831 15.261 -15.330 1.00 0.00 H new ATOM 0 HA SER A 5 22.964 13.095 -15.820 1.00 0.00 H new ATOM 0 HB2 SER A 5 25.052 13.408 -14.158 1.00 0.00 H new ATOM 0 HB3 SER A 5 24.112 12.302 -13.175 1.00 0.00 H new ATOM 0 HG SER A 5 25.554 11.188 -14.614 1.00 0.00 H new ATOM 48 N SER A 6 21.031 11.861 -14.946 1.00 0.00 N ATOM 49 CA SER A 6 19.844 11.161 -14.485 1.00 0.00 C ATOM 50 C SER A 6 20.237 10.050 -13.510 1.00 0.00 C ATOM 51 O SER A 6 21.411 9.697 -13.406 1.00 0.00 O ATOM 52 CB SER A 6 19.055 10.580 -15.661 1.00 0.00 C ATOM 53 OG SER A 6 19.812 9.614 -16.386 1.00 0.00 O ATOM 0 H SER A 6 21.233 11.750 -15.940 1.00 0.00 H new ATOM 0 HA SER A 6 19.203 11.877 -13.971 1.00 0.00 H new ATOM 0 HB2 SER A 6 18.139 10.120 -15.291 1.00 0.00 H new ATOM 0 HB3 SER A 6 18.758 11.386 -16.332 1.00 0.00 H new ATOM 0 HG SER A 6 19.274 9.266 -17.127 1.00 0.00 H new ATOM 59 N GLY A 7 19.234 9.530 -12.819 1.00 0.00 N ATOM 60 CA GLY A 7 19.460 8.466 -11.855 1.00 0.00 C ATOM 61 C GLY A 7 19.467 7.098 -12.539 1.00 0.00 C ATOM 62 O GLY A 7 20.449 6.725 -13.179 1.00 0.00 O ATOM 0 H GLY A 7 18.262 9.826 -12.907 1.00 0.00 H new ATOM 0 HA2 GLY A 7 20.411 8.627 -11.347 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.682 8.491 -11.092 1.00 0.00 H new ATOM 66 N MET A 8 18.360 6.388 -12.382 1.00 0.00 N ATOM 67 CA MET A 8 18.226 5.069 -12.977 1.00 0.00 C ATOM 68 C MET A 8 16.761 4.754 -13.288 1.00 0.00 C ATOM 69 O MET A 8 15.934 4.674 -12.381 1.00 0.00 O ATOM 70 CB MET A 8 18.782 4.016 -12.016 1.00 0.00 C ATOM 71 CG MET A 8 20.078 3.409 -12.558 1.00 0.00 C ATOM 72 SD MET A 8 19.736 2.444 -14.020 1.00 0.00 S ATOM 73 CE MET A 8 20.881 3.196 -15.163 1.00 0.00 C ATOM 0 H MET A 8 17.547 6.701 -11.851 1.00 0.00 H new ATOM 0 HA MET A 8 18.788 5.054 -13.911 1.00 0.00 H new ATOM 0 HB2 MET A 8 18.968 4.469 -11.042 1.00 0.00 H new ATOM 0 HB3 MET A 8 18.043 3.229 -11.866 1.00 0.00 H new ATOM 0 HG2 MET A 8 20.789 4.201 -12.793 1.00 0.00 H new ATOM 0 HG3 MET A 8 20.541 2.780 -11.797 1.00 0.00 H new ATOM 0 HE1 MET A 8 20.798 2.709 -16.135 1.00 0.00 H new ATOM 0 HE2 MET A 8 20.648 4.256 -15.267 1.00 0.00 H new ATOM 0 HE3 MET A 8 21.898 3.084 -14.786 1.00 0.00 H new ATOM 83 N SER A 9 16.486 4.583 -14.573 1.00 0.00 N ATOM 84 CA SER A 9 15.136 4.279 -15.014 1.00 0.00 C ATOM 85 C SER A 9 14.519 3.208 -14.112 1.00 0.00 C ATOM 86 O SER A 9 15.227 2.349 -13.589 1.00 0.00 O ATOM 87 CB SER A 9 15.125 3.815 -16.472 1.00 0.00 C ATOM 88 OG SER A 9 16.040 2.747 -16.700 1.00 0.00 O ATOM 0 H SER A 9 17.175 4.649 -15.322 1.00 0.00 H new ATOM 0 HA SER A 9 14.541 5.189 -14.945 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.119 3.494 -16.743 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.378 4.653 -17.121 1.00 0.00 H new ATOM 0 HG SER A 9 16.002 2.479 -17.642 1.00 0.00 H new ATOM 94 N VAL A 10 13.206 3.295 -13.957 1.00 0.00 N ATOM 95 CA VAL A 10 12.486 2.344 -13.127 1.00 0.00 C ATOM 96 C VAL A 10 12.448 0.986 -13.830 1.00 0.00 C ATOM 97 O VAL A 10 11.615 0.760 -14.707 1.00 0.00 O ATOM 98 CB VAL A 10 11.093 2.887 -12.798 1.00 0.00 C ATOM 99 CG1 VAL A 10 10.239 1.821 -12.109 1.00 0.00 C ATOM 100 CG2 VAL A 10 11.186 4.152 -11.943 1.00 0.00 C ATOM 0 H VAL A 10 12.622 4.009 -14.392 1.00 0.00 H new ATOM 0 HA VAL A 10 12.998 2.202 -12.175 1.00 0.00 H new ATOM 0 HB VAL A 10 10.606 3.152 -13.736 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.254 2.232 -11.886 1.00 0.00 H new ATOM 0 HG12 VAL A 10 10.132 0.959 -12.768 1.00 0.00 H new ATOM 0 HG13 VAL A 10 10.722 1.511 -11.182 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.183 4.517 -11.723 1.00 0.00 H new ATOM 0 HG22 VAL A 10 11.701 3.924 -11.010 1.00 0.00 H new ATOM 0 HG23 VAL A 10 11.740 4.918 -12.485 1.00 0.00 H new ATOM 110 N ASN A 11 13.360 0.117 -13.420 1.00 0.00 N ATOM 111 CA ASN A 11 13.441 -1.213 -14.000 1.00 0.00 C ATOM 112 C ASN A 11 12.576 -2.174 -13.182 1.00 0.00 C ATOM 113 O ASN A 11 11.687 -2.828 -13.724 1.00 0.00 O ATOM 114 CB ASN A 11 14.879 -1.736 -13.979 1.00 0.00 C ATOM 115 CG ASN A 11 15.506 -1.670 -15.373 1.00 0.00 C ATOM 116 OD1 ASN A 11 15.012 -2.242 -16.332 1.00 0.00 O ATOM 117 ND2 ASN A 11 16.618 -0.943 -15.433 1.00 0.00 N ATOM 0 H ASN A 11 14.049 0.308 -12.693 1.00 0.00 H new ATOM 0 HA ASN A 11 13.094 -1.153 -15.032 1.00 0.00 H new ATOM 0 HB2 ASN A 11 15.474 -1.147 -13.280 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.890 -2.765 -13.619 1.00 0.00 H new ATOM 0 HD21 ASN A 11 17.111 -0.838 -16.320 1.00 0.00 H new ATOM 0 HD22 ASN A 11 16.978 -0.491 -14.592 1.00 0.00 H new ATOM 124 N MET A 12 12.869 -2.230 -11.891 1.00 0.00 N ATOM 125 CA MET A 12 12.129 -3.101 -10.993 1.00 0.00 C ATOM 126 C MET A 12 10.805 -2.460 -10.575 1.00 0.00 C ATOM 127 O MET A 12 10.704 -1.884 -9.492 1.00 0.00 O ATOM 128 CB MET A 12 12.973 -3.388 -9.750 1.00 0.00 C ATOM 129 CG MET A 12 13.745 -4.700 -9.902 1.00 0.00 C ATOM 130 SD MET A 12 15.097 -4.485 -11.047 1.00 0.00 S ATOM 131 CE MET A 12 15.211 -6.139 -11.706 1.00 0.00 C ATOM 0 H MET A 12 13.608 -1.687 -11.445 1.00 0.00 H new ATOM 0 HA MET A 12 11.911 -4.031 -11.517 1.00 0.00 H new ATOM 0 HB2 MET A 12 13.672 -2.568 -9.583 1.00 0.00 H new ATOM 0 HB3 MET A 12 12.328 -3.441 -8.873 1.00 0.00 H new ATOM 0 HG2 MET A 12 14.126 -5.021 -8.933 1.00 0.00 H new ATOM 0 HG3 MET A 12 13.078 -5.485 -10.258 1.00 0.00 H new ATOM 0 HE1 MET A 12 16.013 -6.183 -12.443 1.00 0.00 H new ATOM 0 HE2 MET A 12 15.422 -6.839 -10.898 1.00 0.00 H new ATOM 0 HE3 MET A 12 14.267 -6.407 -12.181 1.00 0.00 H new ATOM 141 N ASP A 13 9.821 -2.581 -11.454 1.00 0.00 N ATOM 142 CA ASP A 13 8.507 -2.020 -11.190 1.00 0.00 C ATOM 143 C ASP A 13 7.620 -3.091 -10.552 1.00 0.00 C ATOM 144 O ASP A 13 7.097 -2.896 -9.455 1.00 0.00 O ATOM 145 CB ASP A 13 7.834 -1.558 -12.484 1.00 0.00 C ATOM 146 CG ASP A 13 6.915 -0.344 -12.337 1.00 0.00 C ATOM 147 OD1 ASP A 13 6.728 0.090 -11.180 1.00 0.00 O ATOM 148 OD2 ASP A 13 6.419 0.122 -13.386 1.00 0.00 O ATOM 0 H ASP A 13 9.908 -3.060 -12.350 1.00 0.00 H new ATOM 0 HA ASP A 13 8.633 -1.166 -10.525 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.608 -1.322 -13.214 1.00 0.00 H new ATOM 0 HB3 ASP A 13 7.254 -2.387 -12.890 1.00 0.00 H new ATOM 153 N GLU A 14 7.477 -4.198 -11.265 1.00 0.00 N ATOM 154 CA GLU A 14 6.662 -5.300 -10.782 1.00 0.00 C ATOM 155 C GLU A 14 7.273 -5.895 -9.513 1.00 0.00 C ATOM 156 O GLU A 14 6.614 -5.966 -8.476 1.00 0.00 O ATOM 157 CB GLU A 14 6.490 -6.369 -11.863 1.00 0.00 C ATOM 158 CG GLU A 14 5.105 -6.283 -12.506 1.00 0.00 C ATOM 159 CD GLU A 14 4.094 -7.148 -11.750 1.00 0.00 C ATOM 160 OE1 GLU A 14 4.455 -8.305 -11.443 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.984 -6.633 -11.496 1.00 0.00 O ATOM 0 H GLU A 14 7.912 -4.356 -12.174 1.00 0.00 H new ATOM 0 HA GLU A 14 5.672 -4.915 -10.538 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.257 -6.245 -12.627 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.631 -7.358 -11.427 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.768 -5.247 -12.514 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.162 -6.608 -13.545 1.00 0.00 H new ATOM 168 N LEU A 15 8.526 -6.309 -9.635 1.00 0.00 N ATOM 169 CA LEU A 15 9.233 -6.897 -8.510 1.00 0.00 C ATOM 170 C LEU A 15 8.895 -6.117 -7.238 1.00 0.00 C ATOM 171 O LEU A 15 8.343 -6.675 -6.291 1.00 0.00 O ATOM 172 CB LEU A 15 10.733 -6.977 -8.803 1.00 0.00 C ATOM 173 CG LEU A 15 11.324 -8.385 -8.891 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.658 -9.190 -10.009 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.845 -8.331 -9.051 1.00 0.00 C ATOM 0 H LEU A 15 9.070 -6.249 -10.496 1.00 0.00 H new ATOM 0 HA LEU A 15 8.908 -7.925 -8.350 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.927 -6.463 -9.745 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.265 -6.429 -8.025 1.00 0.00 H new ATOM 0 HG LEU A 15 11.117 -8.903 -7.954 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.096 -10.187 -10.050 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.589 -9.271 -9.812 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.813 -8.686 -10.963 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.241 -9.345 -9.111 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.096 -7.789 -9.963 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.283 -7.821 -8.193 1.00 0.00 H new ATOM 187 N ARG A 16 9.242 -4.838 -7.256 1.00 0.00 N ATOM 188 CA ARG A 16 8.982 -3.976 -6.115 1.00 0.00 C ATOM 189 C ARG A 16 7.597 -4.267 -5.534 1.00 0.00 C ATOM 190 O ARG A 16 7.468 -4.559 -4.346 1.00 0.00 O ATOM 191 CB ARG A 16 9.062 -2.500 -6.511 1.00 0.00 C ATOM 192 CG ARG A 16 9.266 -1.613 -5.282 1.00 0.00 C ATOM 193 CD ARG A 16 7.930 -1.294 -4.607 1.00 0.00 C ATOM 194 NE ARG A 16 7.763 0.171 -4.483 1.00 0.00 N ATOM 195 CZ ARG A 16 7.294 0.959 -5.460 1.00 0.00 C ATOM 196 NH1 ARG A 16 6.943 0.428 -6.639 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.176 2.279 -5.258 1.00 0.00 N ATOM 0 H ARG A 16 9.701 -4.378 -8.042 1.00 0.00 H new ATOM 0 HA ARG A 16 9.745 -4.181 -5.364 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.884 -2.352 -7.211 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.147 -2.208 -7.027 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.925 -2.114 -4.573 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.759 -0.686 -5.576 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.110 -1.714 -5.189 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.891 -1.758 -3.621 1.00 0.00 H new ATOM 0 HE ARG A 16 8.021 0.608 -3.598 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.033 -0.576 -6.793 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.586 1.028 -7.383 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.443 2.683 -4.361 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.819 2.879 -6.002 1.00 0.00 H new ATOM 211 N HIS A 17 6.597 -4.179 -6.398 1.00 0.00 N ATOM 212 CA HIS A 17 5.227 -4.429 -5.985 1.00 0.00 C ATOM 213 C HIS A 17 5.153 -5.759 -5.232 1.00 0.00 C ATOM 214 O HIS A 17 4.829 -5.788 -4.046 1.00 0.00 O ATOM 215 CB HIS A 17 4.279 -4.373 -7.185 1.00 0.00 C ATOM 216 CG HIS A 17 3.185 -5.413 -7.152 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.644 -5.969 -8.298 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.537 -5.992 -6.100 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.713 -6.841 -7.941 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.648 -6.854 -6.578 1.00 0.00 N ATOM 0 H HIS A 17 6.708 -3.938 -7.383 1.00 0.00 H new ATOM 0 HA HIS A 17 4.900 -3.645 -5.301 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.824 -3.383 -7.230 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.859 -4.499 -8.099 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.916 -5.745 -9.255 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.717 -5.784 -5.056 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.111 -7.437 -8.611 1.00 0.00 H new ATOM 228 N GLN A 18 5.458 -6.828 -5.953 1.00 0.00 N ATOM 229 CA GLN A 18 5.430 -8.158 -5.368 1.00 0.00 C ATOM 230 C GLN A 18 6.175 -8.166 -4.032 1.00 0.00 C ATOM 231 O GLN A 18 5.660 -8.667 -3.033 1.00 0.00 O ATOM 232 CB GLN A 18 6.019 -9.192 -6.330 1.00 0.00 C ATOM 233 CG GLN A 18 5.423 -10.578 -6.076 1.00 0.00 C ATOM 234 CD GLN A 18 6.188 -11.310 -4.971 1.00 0.00 C ATOM 235 OE1 GLN A 18 6.883 -10.716 -4.164 1.00 0.00 O ATOM 236 NE2 GLN A 18 6.021 -12.629 -4.980 1.00 0.00 N ATOM 0 H GLN A 18 5.726 -6.800 -6.937 1.00 0.00 H new ATOM 0 HA GLN A 18 4.391 -8.431 -5.184 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.822 -8.890 -7.359 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.102 -9.230 -6.210 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.375 -10.481 -5.794 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.453 -11.165 -6.994 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.424 -13.063 -5.685 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.489 -13.207 -4.282 1.00 0.00 H new ATOM 245 N VAL A 19 7.374 -7.604 -4.056 1.00 0.00 N ATOM 246 CA VAL A 19 8.195 -7.540 -2.858 1.00 0.00 C ATOM 247 C VAL A 19 7.420 -6.821 -1.752 1.00 0.00 C ATOM 248 O VAL A 19 7.381 -7.286 -0.614 1.00 0.00 O ATOM 249 CB VAL A 19 9.536 -6.875 -3.177 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.329 -6.600 -1.899 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.349 -7.725 -4.156 1.00 0.00 C ATOM 0 H VAL A 19 7.797 -7.189 -4.886 1.00 0.00 H new ATOM 0 HA VAL A 19 8.422 -8.543 -2.497 1.00 0.00 H new ATOM 0 HB VAL A 19 9.331 -5.917 -3.655 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.278 -6.127 -2.154 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.756 -5.937 -1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.520 -7.539 -1.380 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.297 -7.231 -4.366 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.540 -8.704 -3.716 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.790 -7.847 -5.084 1.00 0.00 H new ATOM 261 N MET A 20 6.822 -5.699 -2.125 1.00 0.00 N ATOM 262 CA MET A 20 6.050 -4.912 -1.179 1.00 0.00 C ATOM 263 C MET A 20 4.968 -5.763 -0.511 1.00 0.00 C ATOM 264 O MET A 20 4.927 -5.872 0.713 1.00 0.00 O ATOM 265 CB MET A 20 5.397 -3.735 -1.907 1.00 0.00 C ATOM 266 CG MET A 20 6.180 -2.441 -1.671 1.00 0.00 C ATOM 267 SD MET A 20 5.487 -1.121 -2.651 1.00 0.00 S ATOM 268 CE MET A 20 3.747 -1.459 -2.442 1.00 0.00 C ATOM 0 H MET A 20 6.857 -5.316 -3.070 1.00 0.00 H new ATOM 0 HA MET A 20 6.725 -4.544 -0.406 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.349 -3.945 -2.975 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.371 -3.612 -1.560 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.149 -2.175 -0.614 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.228 -2.588 -1.932 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.172 -0.563 -2.674 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.450 -2.265 -3.113 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.555 -1.756 -1.411 1.00 0.00 H new ATOM 278 N ILE A 21 4.119 -6.344 -1.345 1.00 0.00 N ATOM 279 CA ILE A 21 3.040 -7.182 -0.851 1.00 0.00 C ATOM 280 C ILE A 21 3.585 -8.128 0.222 1.00 0.00 C ATOM 281 O ILE A 21 3.240 -8.004 1.396 1.00 0.00 O ATOM 282 CB ILE A 21 2.346 -7.901 -2.009 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.402 -6.956 -2.755 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.628 -9.161 -1.522 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.606 -7.707 -3.825 1.00 0.00 C ATOM 0 H ILE A 21 4.156 -6.251 -2.360 1.00 0.00 H new ATOM 0 HA ILE A 21 2.270 -6.572 -0.378 1.00 0.00 H new ATOM 0 HB ILE A 21 3.110 -8.220 -2.718 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.717 -6.488 -2.048 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.976 -6.155 -3.220 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.143 -9.653 -2.366 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.351 -9.841 -1.072 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.877 -8.888 -0.781 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.057 -7.012 -4.340 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.293 -8.153 -4.544 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.014 -8.492 -3.354 1.00 0.00 H new ATOM 297 N ASN A 22 4.426 -9.051 -0.220 1.00 0.00 N ATOM 298 CA ASN A 22 5.021 -10.017 0.687 1.00 0.00 C ATOM 299 C ASN A 22 5.464 -9.303 1.966 1.00 0.00 C ATOM 300 O ASN A 22 5.135 -9.737 3.069 1.00 0.00 O ATOM 301 CB ASN A 22 6.254 -10.673 0.062 1.00 0.00 C ATOM 302 CG ASN A 22 6.494 -12.064 0.652 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.583 -12.742 1.100 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.766 -12.450 0.628 1.00 0.00 N ATOM 0 H ASN A 22 4.710 -9.150 -1.195 1.00 0.00 H new ATOM 0 HA ASN A 22 4.275 -10.782 0.902 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.122 -10.750 -1.017 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.129 -10.046 0.232 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.029 -13.363 0.999 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.479 -11.833 0.238 1.00 0.00 H new ATOM 311 N GLN A 23 6.203 -8.220 1.776 1.00 0.00 N ATOM 312 CA GLN A 23 6.694 -7.442 2.901 1.00 0.00 C ATOM 313 C GLN A 23 5.546 -7.107 3.856 1.00 0.00 C ATOM 314 O GLN A 23 5.479 -7.640 4.962 1.00 0.00 O ATOM 315 CB GLN A 23 7.398 -6.170 2.422 1.00 0.00 C ATOM 316 CG GLN A 23 8.909 -6.386 2.318 1.00 0.00 C ATOM 317 CD GLN A 23 9.674 -5.173 2.853 1.00 0.00 C ATOM 318 OE1 GLN A 23 10.345 -5.229 3.870 1.00 0.00 O ATOM 319 NE2 GLN A 23 9.535 -4.077 2.112 1.00 0.00 N ATOM 0 H GLN A 23 6.474 -7.863 0.860 1.00 0.00 H new ATOM 0 HA GLN A 23 7.426 -8.042 3.441 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.002 -5.874 1.451 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.190 -5.353 3.113 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.192 -7.276 2.880 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.184 -6.564 1.278 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.958 -4.100 1.271 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.006 -3.214 2.384 1.00 0.00 H new ATOM 328 N PHE A 24 4.672 -6.226 3.393 1.00 0.00 N ATOM 329 CA PHE A 24 3.530 -5.814 4.192 1.00 0.00 C ATOM 330 C PHE A 24 2.872 -7.018 4.870 1.00 0.00 C ATOM 331 O PHE A 24 2.373 -6.909 5.989 1.00 0.00 O ATOM 332 CB PHE A 24 2.525 -5.169 3.237 1.00 0.00 C ATOM 333 CG PHE A 24 1.322 -4.533 3.936 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.364 -5.322 4.494 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.209 -3.179 4.000 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.753 -4.732 5.143 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.092 -2.589 4.649 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.865 -3.378 5.207 1.00 0.00 C ATOM 0 H PHE A 24 4.731 -5.786 2.475 1.00 0.00 H new ATOM 0 HA PHE A 24 3.851 -5.123 4.971 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.036 -4.406 2.649 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.168 -5.925 2.537 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.453 -6.397 4.443 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.969 -2.552 3.557 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.513 -5.358 5.586 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.003 -1.514 4.699 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.714 -2.929 5.701 1.00 0.00 H new ATOM 348 N VAL A 25 2.892 -8.138 4.163 1.00 0.00 N ATOM 349 CA VAL A 25 2.304 -9.361 4.682 1.00 0.00 C ATOM 350 C VAL A 25 3.194 -9.918 5.795 1.00 0.00 C ATOM 351 O VAL A 25 2.696 -10.374 6.823 1.00 0.00 O ATOM 352 CB VAL A 25 2.077 -10.357 3.543 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.320 -11.592 4.036 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.345 -9.696 2.373 1.00 0.00 C ATOM 0 H VAL A 25 3.306 -8.224 3.235 1.00 0.00 H new ATOM 0 HA VAL A 25 1.326 -9.159 5.119 1.00 0.00 H new ATOM 0 HB VAL A 25 3.053 -10.684 3.185 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.172 -12.283 3.206 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.897 -12.083 4.820 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.351 -11.290 4.434 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.197 -10.426 1.577 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.377 -9.326 2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.939 -8.864 1.996 1.00 0.00 H new ATOM 364 N LEU A 26 4.495 -9.863 5.552 1.00 0.00 N ATOM 365 CA LEU A 26 5.459 -10.356 6.521 1.00 0.00 C ATOM 366 C LEU A 26 5.509 -9.401 7.715 1.00 0.00 C ATOM 367 O LEU A 26 5.611 -9.838 8.860 1.00 0.00 O ATOM 368 CB LEU A 26 6.818 -10.583 5.856 1.00 0.00 C ATOM 369 CG LEU A 26 7.092 -12.003 5.357 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.353 -12.046 4.491 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.166 -12.990 6.524 1.00 0.00 C ATOM 0 H LEU A 26 4.904 -9.484 4.698 1.00 0.00 H new ATOM 0 HA LEU A 26 5.152 -11.329 6.904 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.906 -9.899 5.012 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.598 -10.312 6.568 1.00 0.00 H new ATOM 0 HG LEU A 26 6.257 -12.310 4.727 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.525 -13.067 4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.225 -11.391 3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.209 -11.711 5.077 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.362 -13.992 6.141 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.970 -12.696 7.199 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.219 -12.986 7.064 1.00 0.00 H new ATOM 383 N ALA A 27 5.436 -8.115 7.406 1.00 0.00 N ATOM 384 CA ALA A 27 5.473 -7.094 8.440 1.00 0.00 C ATOM 385 C ALA A 27 4.290 -7.294 9.389 1.00 0.00 C ATOM 386 O ALA A 27 4.471 -7.382 10.603 1.00 0.00 O ATOM 387 CB ALA A 27 5.472 -5.709 7.790 1.00 0.00 C ATOM 0 H ALA A 27 5.351 -7.756 6.455 1.00 0.00 H new ATOM 0 HA ALA A 27 6.386 -7.176 9.029 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.500 -4.943 8.565 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.347 -5.608 7.148 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.568 -5.588 7.193 1.00 0.00 H new ATOM 393 N ALA A 28 3.104 -7.359 8.801 1.00 0.00 N ATOM 394 CA ALA A 28 1.892 -7.546 9.579 1.00 0.00 C ATOM 395 C ALA A 28 1.679 -9.040 9.833 1.00 0.00 C ATOM 396 O ALA A 28 1.931 -9.529 10.933 1.00 0.00 O ATOM 397 CB ALA A 28 0.711 -6.906 8.847 1.00 0.00 C ATOM 0 H ALA A 28 2.957 -7.285 7.794 1.00 0.00 H new ATOM 0 HA ALA A 28 1.980 -7.056 10.548 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.198 -7.047 9.431 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.898 -5.840 8.717 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.591 -7.375 7.870 1.00 0.00 H new ATOM 403 N GLY A 29 1.218 -9.724 8.796 1.00 0.00 N ATOM 404 CA GLY A 29 0.969 -11.152 8.892 1.00 0.00 C ATOM 405 C GLY A 29 -0.469 -11.486 8.492 1.00 0.00 C ATOM 406 O GLY A 29 -1.114 -12.325 9.120 1.00 0.00 O ATOM 0 H GLY A 29 1.010 -9.315 7.885 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.664 -11.690 8.247 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.154 -11.489 9.912 1.00 0.00 H new ATOM 410 N CYS A 30 -0.930 -10.813 7.448 1.00 0.00 N ATOM 411 CA CYS A 30 -2.280 -11.028 6.956 1.00 0.00 C ATOM 412 C CYS A 30 -2.195 -11.810 5.644 1.00 0.00 C ATOM 413 O CYS A 30 -1.109 -12.205 5.222 1.00 0.00 O ATOM 414 CB CYS A 30 -3.037 -9.709 6.786 1.00 0.00 C ATOM 415 SG CYS A 30 -2.298 -8.735 5.424 1.00 0.00 S ATOM 0 H CYS A 30 -0.393 -10.118 6.929 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.848 -11.606 7.686 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.088 -9.908 6.574 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.002 -9.138 7.714 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.949 -7.618 5.286 1.00 0.00 H new ATOM 421 N ALA A 31 -3.354 -12.010 5.034 1.00 0.00 N ATOM 422 CA ALA A 31 -3.424 -12.738 3.779 1.00 0.00 C ATOM 423 C ALA A 31 -2.625 -11.985 2.713 1.00 0.00 C ATOM 424 O ALA A 31 -2.652 -10.756 2.665 1.00 0.00 O ATOM 425 CB ALA A 31 -4.888 -12.932 3.381 1.00 0.00 C ATOM 0 H ALA A 31 -4.253 -11.680 5.386 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.982 -13.729 3.885 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.940 -13.478 2.439 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.404 -13.497 4.157 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.365 -11.959 3.263 1.00 0.00 H new ATOM 431 N ALA A 32 -1.934 -12.754 1.884 1.00 0.00 N ATOM 432 CA ALA A 32 -1.129 -12.175 0.822 1.00 0.00 C ATOM 433 C ALA A 32 -2.032 -11.372 -0.116 1.00 0.00 C ATOM 434 O ALA A 32 -1.562 -10.488 -0.831 1.00 0.00 O ATOM 435 CB ALA A 32 -0.371 -13.285 0.092 1.00 0.00 C ATOM 0 H ALA A 32 -1.915 -13.773 1.926 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.387 -11.490 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.233 -12.850 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.278 -13.806 0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.083 -13.991 -0.336 1.00 0.00 H new ATOM 441 N ASP A 33 -3.313 -11.708 -0.084 1.00 0.00 N ATOM 442 CA ASP A 33 -4.287 -11.029 -0.923 1.00 0.00 C ATOM 443 C ASP A 33 -4.557 -9.634 -0.356 1.00 0.00 C ATOM 444 O ASP A 33 -4.604 -8.656 -1.101 1.00 0.00 O ATOM 445 CB ASP A 33 -5.613 -11.791 -0.954 1.00 0.00 C ATOM 446 CG ASP A 33 -5.876 -12.579 -2.239 1.00 0.00 C ATOM 447 OD1 ASP A 33 -5.449 -13.753 -2.283 1.00 0.00 O ATOM 448 OD2 ASP A 33 -6.499 -11.989 -3.149 1.00 0.00 O ATOM 0 H ASP A 33 -3.700 -12.442 0.510 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.880 -10.971 -1.933 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.638 -12.481 -0.111 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.427 -11.080 -0.808 1.00 0.00 H new ATOM 453 N GLN A 34 -4.726 -9.586 0.957 1.00 0.00 N ATOM 454 CA GLN A 34 -4.990 -8.326 1.632 1.00 0.00 C ATOM 455 C GLN A 34 -4.002 -7.256 1.163 1.00 0.00 C ATOM 456 O GLN A 34 -4.408 -6.173 0.743 1.00 0.00 O ATOM 457 CB GLN A 34 -4.934 -8.496 3.151 1.00 0.00 C ATOM 458 CG GLN A 34 -6.216 -9.145 3.678 1.00 0.00 C ATOM 459 CD GLN A 34 -6.294 -9.044 5.203 1.00 0.00 C ATOM 460 OE1 GLN A 34 -6.253 -10.219 5.825 1.00 0.00 O flip ATOM 461 NE2 GLN A 34 -6.386 -7.971 5.776 1.00 0.00 N flip ATOM 0 H GLN A 34 -4.685 -10.399 1.572 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.998 -8.001 1.373 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.074 -9.110 3.420 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.793 -7.524 3.624 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -7.084 -8.659 3.233 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.248 -10.192 3.377 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.412 -7.106 5.237 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.437 -7.939 6.794 1.00 0.00 H new ATOM 470 N ALA A 35 -2.725 -7.596 1.250 1.00 0.00 N ATOM 471 CA ALA A 35 -1.676 -6.678 0.840 1.00 0.00 C ATOM 472 C ALA A 35 -2.106 -5.958 -0.440 1.00 0.00 C ATOM 473 O ALA A 35 -2.330 -4.749 -0.431 1.00 0.00 O ATOM 474 CB ALA A 35 -0.364 -7.446 0.664 1.00 0.00 C ATOM 0 H ALA A 35 -2.392 -8.495 1.599 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.509 -5.920 1.605 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.423 -6.757 0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.087 -7.914 1.608 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.492 -8.214 -0.098 1.00 0.00 H new ATOM 480 N LYS A 36 -2.209 -6.733 -1.510 1.00 0.00 N ATOM 481 CA LYS A 36 -2.608 -6.185 -2.795 1.00 0.00 C ATOM 482 C LYS A 36 -3.712 -5.148 -2.582 1.00 0.00 C ATOM 483 O LYS A 36 -3.504 -3.957 -2.811 1.00 0.00 O ATOM 484 CB LYS A 36 -2.996 -7.307 -3.759 1.00 0.00 C ATOM 485 CG LYS A 36 -2.948 -6.825 -5.211 1.00 0.00 C ATOM 486 CD LYS A 36 -3.293 -7.960 -6.177 1.00 0.00 C ATOM 487 CE LYS A 36 -2.439 -7.879 -7.444 1.00 0.00 C ATOM 488 NZ LYS A 36 -1.847 -9.199 -7.755 1.00 0.00 N ATOM 0 H LYS A 36 -2.023 -7.736 -1.513 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.771 -5.668 -3.265 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.319 -8.152 -3.630 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.999 -7.663 -3.523 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.648 -6.001 -5.348 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.954 -6.440 -5.437 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.133 -8.921 -5.687 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.349 -7.909 -6.442 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.051 -7.542 -8.281 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.648 -7.141 -7.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.271 -9.126 -8.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.247 -9.506 -6.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.606 -9.894 -7.904 1.00 0.00 H new ATOM 502 N GLN A 37 -4.863 -5.637 -2.145 1.00 0.00 N ATOM 503 CA GLN A 37 -6.001 -4.768 -1.898 1.00 0.00 C ATOM 504 C GLN A 37 -5.581 -3.578 -1.033 1.00 0.00 C ATOM 505 O GLN A 37 -5.556 -2.442 -1.504 1.00 0.00 O ATOM 506 CB GLN A 37 -7.150 -5.540 -1.247 1.00 0.00 C ATOM 507 CG GLN A 37 -7.354 -6.896 -1.927 1.00 0.00 C ATOM 508 CD GLN A 37 -8.823 -7.108 -2.297 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.715 -6.425 -1.821 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.025 -8.091 -3.170 1.00 0.00 N ATOM 0 H GLN A 37 -5.032 -6.625 -1.955 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.359 -4.389 -2.855 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.939 -5.688 -0.188 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.068 -4.955 -1.311 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.737 -6.953 -2.824 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.024 -7.694 -1.262 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.233 -8.624 -3.530 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.971 -8.311 -3.480 1.00 0.00 H new ATOM 519 N LEU A 38 -5.262 -3.879 0.217 1.00 0.00 N ATOM 520 CA LEU A 38 -4.845 -2.848 1.152 1.00 0.00 C ATOM 521 C LEU A 38 -3.928 -1.855 0.434 1.00 0.00 C ATOM 522 O LEU A 38 -4.290 -0.694 0.247 1.00 0.00 O ATOM 523 CB LEU A 38 -4.215 -3.476 2.397 1.00 0.00 C ATOM 524 CG LEU A 38 -5.130 -3.610 3.616 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.360 -4.459 3.288 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.361 -4.157 4.821 1.00 0.00 C ATOM 0 H LEU A 38 -5.284 -4.822 0.604 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.708 -2.286 1.509 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.847 -4.467 2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.348 -2.879 2.682 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.487 -2.616 3.886 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.993 -4.538 4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.921 -3.990 2.480 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.043 -5.455 2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.034 -4.243 5.674 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.956 -5.139 4.579 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.545 -3.479 5.070 1.00 0.00 H new ATOM 538 N LEU A 39 -2.760 -2.348 0.051 1.00 0.00 N ATOM 539 CA LEU A 39 -1.789 -1.518 -0.642 1.00 0.00 C ATOM 540 C LEU A 39 -2.511 -0.647 -1.672 1.00 0.00 C ATOM 541 O LEU A 39 -2.555 0.574 -1.536 1.00 0.00 O ATOM 542 CB LEU A 39 -0.676 -2.381 -1.240 1.00 0.00 C ATOM 543 CG LEU A 39 0.498 -2.699 -0.311 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.406 -3.769 -0.921 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.271 -1.430 0.050 1.00 0.00 C ATOM 0 H LEU A 39 -2.464 -3.311 0.207 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.297 -0.843 0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.113 -3.321 -1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.287 -1.876 -2.125 1.00 0.00 H new ATOM 0 HG LEU A 39 0.098 -3.107 0.617 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.232 -3.976 -0.241 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.833 -4.682 -1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.800 -3.412 -1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.100 -1.684 0.711 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.659 -0.970 -0.859 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.606 -0.730 0.555 1.00 0.00 H new ATOM 557 N GLN A 40 -3.060 -1.310 -2.680 1.00 0.00 N ATOM 558 CA GLN A 40 -3.778 -0.612 -3.732 1.00 0.00 C ATOM 559 C GLN A 40 -4.735 0.418 -3.128 1.00 0.00 C ATOM 560 O GLN A 40 -4.659 1.604 -3.447 1.00 0.00 O ATOM 561 CB GLN A 40 -4.529 -1.597 -4.631 1.00 0.00 C ATOM 562 CG GLN A 40 -4.299 -1.275 -6.109 1.00 0.00 C ATOM 563 CD GLN A 40 -5.457 -1.787 -6.967 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.597 -1.374 -6.829 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.104 -2.707 -7.860 1.00 0.00 N ATOM 0 H GLN A 40 -3.022 -2.323 -2.790 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.053 -0.086 -4.352 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.196 -2.613 -4.420 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.595 -1.558 -4.408 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.194 -0.198 -6.238 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.366 -1.728 -6.443 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.132 -3.009 -7.924 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.805 -3.111 -8.481 1.00 0.00 H new ATOM 574 N ALA A 41 -5.614 -0.072 -2.266 1.00 0.00 N ATOM 575 CA ALA A 41 -6.585 0.791 -1.615 1.00 0.00 C ATOM 576 C ALA A 41 -5.853 1.938 -0.915 1.00 0.00 C ATOM 577 O ALA A 41 -6.443 2.983 -0.647 1.00 0.00 O ATOM 578 CB ALA A 41 -7.435 -0.035 -0.647 1.00 0.00 C ATOM 0 H ALA A 41 -5.674 -1.056 -2.003 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.261 1.230 -2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.163 0.613 -0.159 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.957 -0.818 -1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.791 -0.489 0.106 1.00 0.00 H new ATOM 584 N ALA A 42 -4.579 1.703 -0.639 1.00 0.00 N ATOM 585 CA ALA A 42 -3.760 2.703 0.024 1.00 0.00 C ATOM 586 C ALA A 42 -2.799 3.325 -0.992 1.00 0.00 C ATOM 587 O ALA A 42 -1.727 3.804 -0.625 1.00 0.00 O ATOM 588 CB ALA A 42 -3.026 2.062 1.204 1.00 0.00 C ATOM 0 H ALA A 42 -4.094 0.834 -0.863 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.382 3.504 0.423 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.412 2.812 1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.753 1.662 1.911 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.390 1.254 0.842 1.00 0.00 H new ATOM 594 N HIS A 43 -3.219 3.298 -2.248 1.00 0.00 N ATOM 595 CA HIS A 43 -2.409 3.854 -3.319 1.00 0.00 C ATOM 596 C HIS A 43 -1.012 3.231 -3.283 1.00 0.00 C ATOM 597 O HIS A 43 -0.050 3.827 -3.763 1.00 0.00 O ATOM 598 CB HIS A 43 -2.379 5.381 -3.242 1.00 0.00 C ATOM 599 CG HIS A 43 -3.403 5.969 -2.300 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.764 5.773 -2.455 1.00 0.00 N ATOM 601 CD2 HIS A 43 -3.250 6.747 -1.190 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.393 6.410 -1.478 1.00 0.00 C ATOM 603 NE2 HIS A 43 -4.452 7.014 -0.695 1.00 0.00 N ATOM 0 H HIS A 43 -4.109 2.900 -2.548 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.855 3.606 -4.282 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.385 5.699 -2.927 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.542 5.788 -4.240 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -2.310 7.088 -0.783 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.462 6.445 -1.328 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -4.641 7.578 0.134 1.00 0.00 H new ATOM 611 N TRP A 44 -0.946 2.039 -2.708 1.00 0.00 N ATOM 612 CA TRP A 44 0.317 1.329 -2.602 1.00 0.00 C ATOM 613 C TRP A 44 1.205 2.087 -1.614 1.00 0.00 C ATOM 614 O TRP A 44 2.431 2.018 -1.695 1.00 0.00 O ATOM 615 CB TRP A 44 0.966 1.155 -3.977 1.00 0.00 C ATOM 616 CG TRP A 44 0.115 0.361 -4.970 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.920 0.795 -5.702 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.271 -1.032 -5.314 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.442 -0.212 -6.488 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.694 -1.358 -6.245 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.196 -1.985 -4.853 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.827 -2.639 -6.795 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.050 -3.260 -5.412 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.084 -3.605 -6.351 1.00 0.00 C ATOM 0 H TRP A 44 -1.747 1.547 -2.311 1.00 0.00 H new ATOM 0 HA TRP A 44 0.160 0.319 -2.224 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.173 2.139 -4.397 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.926 0.653 -3.854 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.298 1.806 -5.680 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.231 -0.130 -7.129 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.959 -1.752 -4.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.591 -2.869 -7.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.736 -4.030 -5.091 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.037 -4.613 -6.736 1.00 0.00 H new ATOM 635 N GLN A 45 0.552 2.795 -0.703 1.00 0.00 N ATOM 636 CA GLN A 45 1.267 3.566 0.300 1.00 0.00 C ATOM 637 C GLN A 45 1.531 2.709 1.539 1.00 0.00 C ATOM 638 O GLN A 45 0.890 2.892 2.573 1.00 0.00 O ATOM 639 CB GLN A 45 0.498 4.837 0.665 1.00 0.00 C ATOM 640 CG GLN A 45 0.386 5.775 -0.538 1.00 0.00 C ATOM 641 CD GLN A 45 1.743 5.953 -1.223 1.00 0.00 C ATOM 642 OE1 GLN A 45 2.008 5.032 -2.145 1.00 0.00 O flip ATOM 643 NE2 GLN A 45 2.498 6.866 -0.932 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.464 2.851 -0.639 1.00 0.00 H new ATOM 0 HA GLN A 45 2.227 3.870 -0.118 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.499 4.574 1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.003 5.349 1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.335 5.374 -1.250 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.008 6.745 -0.214 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.231 7.539 -0.213 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.396 6.956 -1.407 1.00 0.00 H new ATOM 652 N PHE A 46 2.476 1.791 1.395 1.00 0.00 N ATOM 653 CA PHE A 46 2.833 0.905 2.490 1.00 0.00 C ATOM 654 C PHE A 46 2.709 1.621 3.837 1.00 0.00 C ATOM 655 O PHE A 46 1.969 1.178 4.714 1.00 0.00 O ATOM 656 CB PHE A 46 4.291 0.495 2.277 1.00 0.00 C ATOM 657 CG PHE A 46 4.669 -0.830 2.944 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.286 -1.079 4.225 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.386 -1.757 2.255 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.637 -2.308 4.844 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.737 -2.986 2.875 1.00 0.00 C ATOM 662 CZ PHE A 46 5.355 -3.236 4.156 1.00 0.00 C ATOM 0 H PHE A 46 3.005 1.642 0.536 1.00 0.00 H new ATOM 0 HA PHE A 46 2.166 0.043 2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.484 0.419 1.207 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.939 1.282 2.663 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.715 -0.343 4.771 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.688 -1.559 1.237 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.334 -2.506 5.861 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.308 -3.722 2.329 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.622 -4.171 4.627 1.00 0.00 H new ATOM 672 N GLU A 47 3.444 2.717 3.958 1.00 0.00 N ATOM 673 CA GLU A 47 3.426 3.498 5.183 1.00 0.00 C ATOM 674 C GLU A 47 1.990 3.669 5.683 1.00 0.00 C ATOM 675 O GLU A 47 1.616 3.108 6.712 1.00 0.00 O ATOM 676 CB GLU A 47 4.100 4.856 4.977 1.00 0.00 C ATOM 677 CG GLU A 47 5.616 4.701 4.842 1.00 0.00 C ATOM 678 CD GLU A 47 6.316 4.979 6.174 1.00 0.00 C ATOM 679 OE1 GLU A 47 5.784 5.821 6.930 1.00 0.00 O ATOM 680 OE2 GLU A 47 7.366 4.343 6.407 1.00 0.00 O ATOM 0 H GLU A 47 4.056 3.082 3.228 1.00 0.00 H new ATOM 0 HA GLU A 47 3.993 2.959 5.943 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.699 5.333 4.083 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.871 5.511 5.818 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.854 3.692 4.506 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.989 5.386 4.081 1.00 0.00 H new ATOM 687 N THR A 48 1.224 4.445 4.930 1.00 0.00 N ATOM 688 CA THR A 48 -0.163 4.696 5.284 1.00 0.00 C ATOM 689 C THR A 48 -0.938 3.380 5.373 1.00 0.00 C ATOM 690 O THR A 48 -1.509 3.061 6.415 1.00 0.00 O ATOM 691 CB THR A 48 -0.742 5.674 4.259 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.134 6.920 4.585 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.237 5.923 4.468 1.00 0.00 C ATOM 0 H THR A 48 1.537 4.908 4.077 1.00 0.00 H new ATOM 0 HA THR A 48 -0.243 5.151 6.271 1.00 0.00 H new ATOM 0 HB THR A 48 -0.575 5.287 3.254 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.453 7.611 3.968 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.598 6.624 3.715 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.779 4.982 4.377 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.401 6.341 5.461 1.00 0.00 H new ATOM 701 N ALA A 49 -0.932 2.651 4.267 1.00 0.00 N ATOM 702 CA ALA A 49 -1.627 1.376 4.208 1.00 0.00 C ATOM 703 C ALA A 49 -1.398 0.614 5.515 1.00 0.00 C ATOM 704 O ALA A 49 -2.351 0.181 6.160 1.00 0.00 O ATOM 705 CB ALA A 49 -1.151 0.591 2.984 1.00 0.00 C ATOM 0 H ALA A 49 -0.457 2.919 3.405 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.701 1.529 4.100 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.672 -0.365 2.940 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.363 1.162 2.080 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.078 0.416 3.059 1.00 0.00 H new ATOM 711 N LEU A 50 -0.128 0.473 5.866 1.00 0.00 N ATOM 712 CA LEU A 50 0.238 -0.229 7.084 1.00 0.00 C ATOM 713 C LEU A 50 -0.343 0.512 8.289 1.00 0.00 C ATOM 714 O LEU A 50 -1.004 -0.091 9.134 1.00 0.00 O ATOM 715 CB LEU A 50 1.754 -0.424 7.154 1.00 0.00 C ATOM 716 CG LEU A 50 2.237 -1.645 7.941 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.855 -2.943 7.228 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.741 -1.561 8.213 1.00 0.00 C ATOM 0 H LEU A 50 0.660 0.833 5.328 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.190 -1.231 7.090 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.139 -0.497 6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.195 0.468 7.599 1.00 0.00 H new ATOM 0 HG LEU A 50 1.734 -1.650 8.908 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.210 -3.795 7.808 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.771 -2.998 7.129 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.312 -2.962 6.238 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.059 -2.440 8.773 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.280 -1.519 7.267 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.956 -0.664 8.793 1.00 0.00 H new ATOM 730 N SER A 51 -0.077 1.809 8.331 1.00 0.00 N ATOM 731 CA SER A 51 -0.566 2.639 9.419 1.00 0.00 C ATOM 732 C SER A 51 -2.050 2.360 9.664 1.00 0.00 C ATOM 733 O SER A 51 -2.474 2.196 10.807 1.00 0.00 O ATOM 734 CB SER A 51 -0.347 4.123 9.121 1.00 0.00 C ATOM 735 OG SER A 51 0.616 4.707 9.995 1.00 0.00 O ATOM 0 H SER A 51 0.471 2.306 7.629 1.00 0.00 H new ATOM 0 HA SER A 51 -0.003 2.390 10.318 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.018 4.241 8.089 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.293 4.655 9.217 1.00 0.00 H new ATOM 0 HG SER A 51 0.729 5.654 9.771 1.00 0.00 H new ATOM 741 N THR A 52 -2.799 2.314 8.572 1.00 0.00 N ATOM 742 CA THR A 52 -4.227 2.058 8.653 1.00 0.00 C ATOM 743 C THR A 52 -4.486 0.644 9.177 1.00 0.00 C ATOM 744 O THR A 52 -4.985 0.471 10.288 1.00 0.00 O ATOM 745 CB THR A 52 -4.833 2.315 7.272 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.737 3.728 7.109 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.337 2.037 7.232 1.00 0.00 C ATOM 0 H THR A 52 -2.443 2.450 7.626 1.00 0.00 H new ATOM 0 HA THR A 52 -4.709 2.728 9.365 1.00 0.00 H new ATOM 0 HB THR A 52 -4.329 1.693 6.533 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.106 3.983 6.238 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.717 2.235 6.230 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.521 0.994 7.491 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.846 2.683 7.947 1.00 0.00 H new ATOM 755 N PHE A 53 -4.135 -0.331 8.352 1.00 0.00 N ATOM 756 CA PHE A 53 -4.323 -1.725 8.718 1.00 0.00 C ATOM 757 C PHE A 53 -4.026 -1.947 10.202 1.00 0.00 C ATOM 758 O PHE A 53 -4.737 -2.691 10.876 1.00 0.00 O ATOM 759 CB PHE A 53 -3.335 -2.543 7.884 1.00 0.00 C ATOM 760 CG PHE A 53 -3.014 -3.919 8.473 1.00 0.00 C ATOM 761 CD1 PHE A 53 -3.813 -4.983 8.190 1.00 0.00 C ATOM 762 CD2 PHE A 53 -1.930 -4.077 9.279 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.515 -6.259 8.737 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.633 -5.354 9.825 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.431 -6.418 9.542 1.00 0.00 C ATOM 0 H PHE A 53 -3.721 -0.184 7.431 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.355 -2.022 8.533 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.743 -2.674 6.882 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.408 -1.978 7.780 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.674 -4.857 7.550 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.296 -3.232 9.504 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.150 -7.104 8.513 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.773 -5.480 10.466 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.204 -7.389 9.957 1.00 0.00 H new ATOM 775 N PHE A 54 -2.975 -1.288 10.668 1.00 0.00 N ATOM 776 CA PHE A 54 -2.576 -1.404 12.060 1.00 0.00 C ATOM 777 C PHE A 54 -3.560 -0.673 12.976 1.00 0.00 C ATOM 778 O PHE A 54 -4.133 -1.275 13.883 1.00 0.00 O ATOM 779 CB PHE A 54 -1.199 -0.750 12.186 1.00 0.00 C ATOM 780 CG PHE A 54 -0.034 -1.741 12.153 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.459 -2.172 10.961 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.510 -2.191 13.316 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.540 -3.092 10.930 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.591 -3.111 13.285 1.00 0.00 C ATOM 785 CZ PHE A 54 2.083 -3.542 12.092 1.00 0.00 C ATOM 0 H PHE A 54 -2.388 -0.672 10.106 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.557 -2.453 12.355 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.074 -0.031 11.376 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.159 -0.189 13.120 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.028 -1.814 10.038 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.120 -1.848 14.263 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.931 -3.434 9.983 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.023 -3.469 14.208 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.905 -4.242 12.068 1.00 0.00 H new ATOM 795 N GLN A 55 -3.727 0.613 12.706 1.00 0.00 N ATOM 796 CA GLN A 55 -4.632 1.432 13.494 1.00 0.00 C ATOM 797 C GLN A 55 -6.026 0.803 13.525 1.00 0.00 C ATOM 798 O GLN A 55 -6.836 1.123 14.394 1.00 0.00 O ATOM 799 CB GLN A 55 -4.688 2.863 12.955 1.00 0.00 C ATOM 800 CG GLN A 55 -3.392 3.615 13.262 1.00 0.00 C ATOM 801 CD GLN A 55 -3.686 4.980 13.888 1.00 0.00 C ATOM 802 OE1 GLN A 55 -4.623 5.671 13.523 1.00 0.00 O ATOM 803 NE2 GLN A 55 -2.835 5.330 14.849 1.00 0.00 N ATOM 0 H GLN A 55 -3.251 1.108 11.952 1.00 0.00 H new ATOM 0 HA GLN A 55 -4.253 1.478 14.515 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.855 2.844 11.878 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -5.532 3.390 13.399 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.777 3.024 13.941 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.818 3.747 12.345 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.071 4.705 15.107 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.946 6.224 15.328 1.00 0.00 H new ATOM 812 N GLU A 56 -6.264 -0.080 12.566 1.00 0.00 N ATOM 813 CA GLU A 56 -7.546 -0.756 12.472 1.00 0.00 C ATOM 814 C GLU A 56 -7.668 -1.816 13.569 1.00 0.00 C ATOM 815 O GLU A 56 -8.604 -1.784 14.366 1.00 0.00 O ATOM 816 CB GLU A 56 -7.739 -1.376 11.086 1.00 0.00 C ATOM 817 CG GLU A 56 -8.068 -0.303 10.047 1.00 0.00 C ATOM 818 CD GLU A 56 -9.577 -0.069 9.958 1.00 0.00 C ATOM 819 OE1 GLU A 56 -10.268 -0.995 9.480 1.00 0.00 O ATOM 820 OE2 GLU A 56 -10.007 1.030 10.370 1.00 0.00 O ATOM 0 H GLU A 56 -5.590 -0.343 11.847 1.00 0.00 H new ATOM 0 HA GLU A 56 -8.335 -0.019 12.617 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.834 -1.907 10.792 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -8.543 -2.112 11.121 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.567 0.629 10.310 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.686 -0.606 9.072 1.00 0.00 H new ATOM 827 N THR A 57 -6.710 -2.731 13.573 1.00 0.00 N ATOM 828 CA THR A 57 -6.698 -3.799 14.558 1.00 0.00 C ATOM 829 C THR A 57 -6.058 -3.315 15.861 1.00 0.00 C ATOM 830 O THR A 57 -5.094 -3.909 16.341 1.00 0.00 O ATOM 831 CB THR A 57 -5.986 -5.004 13.941 1.00 0.00 C ATOM 832 OG1 THR A 57 -6.014 -5.988 14.971 1.00 0.00 O ATOM 833 CG2 THR A 57 -4.495 -4.748 13.711 1.00 0.00 C ATOM 0 H THR A 57 -5.936 -2.755 12.909 1.00 0.00 H new ATOM 0 HA THR A 57 -7.710 -4.104 14.824 1.00 0.00 H new ATOM 0 HB THR A 57 -6.461 -5.261 12.994 1.00 0.00 H new ATOM 0 HG1 THR A 57 -5.484 -5.677 15.735 1.00 0.00 H new ATOM 0 HG21 THR A 57 -4.037 -5.634 13.272 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.371 -3.902 13.034 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.013 -4.525 14.663 1.00 0.00 H new ATOM 841 N ASN A 58 -6.620 -2.241 16.396 1.00 0.00 N ATOM 842 CA ASN A 58 -6.116 -1.671 17.634 1.00 0.00 C ATOM 843 C ASN A 58 -6.324 -2.672 18.773 1.00 0.00 C ATOM 844 O ASN A 58 -7.441 -2.836 19.263 1.00 0.00 O ATOM 845 CB ASN A 58 -6.863 -0.385 17.992 1.00 0.00 C ATOM 846 CG ASN A 58 -5.887 0.775 18.201 1.00 0.00 C ATOM 847 OD1 ASN A 58 -5.417 1.401 17.265 1.00 0.00 O ATOM 848 ND2 ASN A 58 -5.610 1.026 19.477 1.00 0.00 N ATOM 0 H ASN A 58 -7.419 -1.751 15.995 1.00 0.00 H new ATOM 0 HA ASN A 58 -5.058 -1.447 17.496 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -7.566 -0.135 17.197 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -7.448 -0.540 18.898 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.969 1.781 19.721 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -6.038 0.463 20.212 1.00 0.00 H new ATOM 855 N ILE A 59 -5.232 -3.314 19.161 1.00 0.00 N ATOM 856 CA ILE A 59 -5.281 -4.293 20.233 1.00 0.00 C ATOM 857 C ILE A 59 -5.949 -3.667 21.460 1.00 0.00 C ATOM 858 O ILE A 59 -5.889 -2.454 21.652 1.00 0.00 O ATOM 859 CB ILE A 59 -3.885 -4.853 20.512 1.00 0.00 C ATOM 860 CG1 ILE A 59 -2.862 -3.725 20.662 1.00 0.00 C ATOM 861 CG2 ILE A 59 -3.474 -5.861 19.436 1.00 0.00 C ATOM 862 CD1 ILE A 59 -2.357 -3.631 22.103 1.00 0.00 C ATOM 0 H ILE A 59 -4.308 -3.175 18.752 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.890 -5.148 19.940 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.915 -5.389 21.461 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.022 -3.899 19.989 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.314 -2.778 20.369 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.478 -6.244 19.658 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -4.185 -6.687 19.420 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.466 -5.371 18.462 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.631 -2.822 22.182 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.196 -3.433 22.770 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.884 -4.572 22.385 1.00 0.00 H new ATOM 874 N PRO A 60 -6.585 -4.547 22.279 1.00 0.00 N ATOM 875 CA PRO A 60 -7.263 -4.093 23.482 1.00 0.00 C ATOM 876 C PRO A 60 -6.256 -3.745 24.580 1.00 0.00 C ATOM 877 O PRO A 60 -5.828 -4.617 25.334 1.00 0.00 O ATOM 878 CB PRO A 60 -8.189 -5.235 23.866 1.00 0.00 C ATOM 879 CG PRO A 60 -7.661 -6.462 23.140 1.00 0.00 C ATOM 880 CD PRO A 60 -6.676 -5.991 22.083 1.00 0.00 C ATOM 0 HA PRO A 60 -7.829 -3.175 23.325 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -8.191 -5.390 24.945 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -9.217 -5.020 23.573 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -7.174 -7.140 23.841 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -8.480 -7.015 22.679 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -5.704 -6.469 22.206 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -7.026 -6.233 21.080 1.00 0.00 H new ATOM 888 N ASN A 61 -5.908 -2.468 24.636 1.00 0.00 N ATOM 889 CA ASN A 61 -4.960 -1.993 25.629 1.00 0.00 C ATOM 890 C ASN A 61 -4.701 -0.502 25.410 1.00 0.00 C ATOM 891 O ASN A 61 -4.174 -0.106 24.371 1.00 0.00 O ATOM 892 CB ASN A 61 -3.623 -2.728 25.510 1.00 0.00 C ATOM 893 CG ASN A 61 -2.713 -2.406 26.697 1.00 0.00 C ATOM 894 OD1 ASN A 61 -2.100 -1.354 26.776 1.00 0.00 O ATOM 895 ND2 ASN A 61 -2.658 -3.369 27.613 1.00 0.00 N ATOM 0 H ASN A 61 -6.266 -1.747 24.009 1.00 0.00 H new ATOM 0 HA ASN A 61 -5.386 -2.176 26.616 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.798 -3.803 25.462 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.129 -2.444 24.581 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -2.077 -3.251 28.443 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.197 -4.226 27.485 1.00 0.00 H new ATOM 902 N SER A 62 -5.083 0.286 26.405 1.00 0.00 N ATOM 903 CA SER A 62 -4.899 1.725 26.333 1.00 0.00 C ATOM 904 C SER A 62 -4.067 2.206 27.524 1.00 0.00 C ATOM 905 O SER A 62 -4.478 2.056 28.673 1.00 0.00 O ATOM 906 CB SER A 62 -6.245 2.452 26.297 1.00 0.00 C ATOM 907 OG SER A 62 -6.090 3.853 26.091 1.00 0.00 O ATOM 0 H SER A 62 -5.519 -0.046 27.265 1.00 0.00 H new ATOM 0 HA SER A 62 -4.368 1.956 25.410 1.00 0.00 H new ATOM 0 HB2 SER A 62 -6.861 2.035 25.501 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.775 2.280 27.234 1.00 0.00 H new ATOM 0 HG SER A 62 -6.972 4.280 26.073 1.00 0.00 H new ATOM 913 N HIS A 63 -2.914 2.775 27.208 1.00 0.00 N ATOM 914 CA HIS A 63 -2.021 3.279 28.237 1.00 0.00 C ATOM 915 C HIS A 63 -2.689 4.443 28.972 1.00 0.00 C ATOM 916 O HIS A 63 -3.232 5.350 28.342 1.00 0.00 O ATOM 917 CB HIS A 63 -0.663 3.656 27.642 1.00 0.00 C ATOM 918 CG HIS A 63 0.462 2.733 28.046 1.00 0.00 C ATOM 919 ND1 HIS A 63 1.077 2.797 29.284 1.00 0.00 N ATOM 920 CD2 HIS A 63 1.076 1.724 27.363 1.00 0.00 C ATOM 921 CE1 HIS A 63 2.017 1.865 29.333 1.00 0.00 C ATOM 922 NE2 HIS A 63 2.015 1.201 28.141 1.00 0.00 N ATOM 0 H HIS A 63 -2.577 2.898 26.253 1.00 0.00 H new ATOM 0 HA HIS A 63 -1.827 2.495 28.969 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -0.743 3.661 26.555 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -0.413 4.672 27.948 1.00 0.00 H new ATOM 0 HD2 HIS A 63 0.838 1.405 26.359 1.00 0.00 H new ATOM 0 HE1 HIS A 63 2.670 1.666 30.170 1.00 0.00 H new ATOM 0 HE2 HIS A 63 2.633 0.430 27.889 1.00 0.00 H new ATOM 930 N HIS A 64 -2.629 4.379 30.294 1.00 0.00 N ATOM 931 CA HIS A 64 -3.222 5.416 31.121 1.00 0.00 C ATOM 932 C HIS A 64 -2.877 5.162 32.589 1.00 0.00 C ATOM 933 O HIS A 64 -2.520 4.045 32.962 1.00 0.00 O ATOM 934 CB HIS A 64 -4.729 5.512 30.874 1.00 0.00 C ATOM 935 CG HIS A 64 -5.266 6.924 30.891 1.00 0.00 C ATOM 936 ND1 HIS A 64 -5.861 7.487 32.006 1.00 0.00 N ATOM 937 CD2 HIS A 64 -5.289 7.880 29.918 1.00 0.00 C ATOM 938 CE1 HIS A 64 -6.224 8.725 31.707 1.00 0.00 C ATOM 939 NE2 HIS A 64 -5.869 8.967 30.412 1.00 0.00 N ATOM 0 H HIS A 64 -2.179 3.625 30.813 1.00 0.00 H new ATOM 0 HA HIS A 64 -2.805 6.386 30.849 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -4.958 5.059 29.910 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -5.249 4.927 31.633 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -4.901 7.771 28.916 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -6.715 9.421 32.371 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -6.024 9.839 29.907 1.00 0.00 H new ATOM 947 N HIS A 65 -2.995 6.216 33.383 1.00 0.00 N ATOM 948 CA HIS A 65 -2.700 6.121 34.803 1.00 0.00 C ATOM 949 C HIS A 65 -1.286 5.570 34.997 1.00 0.00 C ATOM 950 O HIS A 65 -1.113 4.406 35.357 1.00 0.00 O ATOM 951 CB HIS A 65 -3.764 5.292 35.524 1.00 0.00 C ATOM 952 CG HIS A 65 -3.308 4.726 36.848 1.00 0.00 C ATOM 953 ND1 HIS A 65 -3.547 3.417 37.227 1.00 0.00 N ATOM 954 CD2 HIS A 65 -2.625 5.306 37.877 1.00 0.00 C ATOM 955 CE1 HIS A 65 -3.028 3.228 38.431 1.00 0.00 C ATOM 956 NE2 HIS A 65 -2.457 4.399 38.833 1.00 0.00 N ATOM 0 H HIS A 65 -3.291 7.141 33.070 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.730 7.114 35.252 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.644 5.914 35.690 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.071 4.471 34.876 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.280 6.329 37.909 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -3.053 2.308 38.995 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.980 4.553 39.721 1.00 0.00 H new ATOM 964 N HIS A 66 -0.310 6.431 34.749 1.00 0.00 N ATOM 965 CA HIS A 66 1.083 6.045 34.892 1.00 0.00 C ATOM 966 C HIS A 66 1.320 5.490 36.298 1.00 0.00 C ATOM 967 O HIS A 66 1.238 6.225 37.281 1.00 0.00 O ATOM 968 CB HIS A 66 2.009 7.215 34.553 1.00 0.00 C ATOM 969 CG HIS A 66 2.945 6.942 33.400 1.00 0.00 C ATOM 970 ND1 HIS A 66 3.271 7.901 32.455 1.00 0.00 N ATOM 971 CD2 HIS A 66 3.623 5.812 33.050 1.00 0.00 C ATOM 972 CE1 HIS A 66 4.106 7.360 31.581 1.00 0.00 C ATOM 973 NE2 HIS A 66 4.323 6.065 31.951 1.00 0.00 N ATOM 0 H HIS A 66 -0.457 7.395 34.450 1.00 0.00 H new ATOM 0 HA HIS A 66 1.319 5.253 34.181 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.402 8.089 34.316 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.598 7.466 35.435 1.00 0.00 H new ATOM 0 HD2 HIS A 66 3.595 4.870 33.578 1.00 0.00 H new ATOM 0 HE1 HIS A 66 4.539 7.857 30.725 1.00 0.00 H new ATOM 0 HE2 HIS A 66 4.924 5.401 31.463 1.00 0.00 H new TER 981 HIS A 66