USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 464 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 19 HIS :FLIP no HD1:sc= -0.528 F(o=-4.6,f=-2.9) USER MOD Set 1.2: A 21 SER OG : rot 160:sc= -0.291 USER MOD Set 1.3: A 22 LYS NZ :NH3+ -176:sc= -2.1 (180deg=-2.38) USER MOD Set 2.1: A 11 SER OG : rot 180:sc= -1.25 USER MOD Set 2.2: A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 28:sc= 0.464 USER MOD Single : A 5 GLN : amide:sc= -0.875! X(o=-0.88!,f=-0.78) USER MOD Single : A 6 HIS : no HE2:sc= -0.356 X(o=-0.36,f=-0.76) USER MOD Single : A 8 TYR OH : rot -153:sc= -2.68! USER MOD Single : A 14 TYR OH : rot 180:sc= -0.271 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.6 K(o=-1.6,f=-5.1!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.0396 F(o=-1.5,f=0.04) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -4.14! X(o=-4.1!,f=-4.3) USER MOD Single : A 25 SER OG : rot 123:sc= -2.21! USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -3.09! C(o=-3.1!,f=-2.9!) USER MOD Single : A 31 ASN : amide:sc= -0.0486 K(o=-0.049,f=-1.6!) USER MOD Single : A 32 ASN : amide:sc= -6.69! C(o=-6.7!,f=-7.7!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -4.41! C(o=-4.4!,f=-7.5!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -1.11 USER MOD Single : A 41 GLN : amide:sc= -4.01! C(o=-4!,f=-7.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 47:sc= 0.101 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.905 F(o=-1.6,f=-0.9) USER MOD Single : A 56 THR OG1 : rot 18:sc= 0.84! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc= -0.478 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.269 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -2.21! C(o=-2.2!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.738 3.458 -5.206 1.00 0.00 N ATOM 25 CA THR A 3 9.724 3.473 -6.248 1.00 0.00 C ATOM 26 C THR A 3 8.334 3.273 -5.642 1.00 0.00 C ATOM 27 O THR A 3 8.023 2.197 -5.133 1.00 0.00 O ATOM 28 CB THR A 3 10.094 2.409 -7.283 1.00 0.00 C ATOM 29 OG1 THR A 3 11.440 2.720 -7.635 1.00 0.00 O ATOM 30 CG2 THR A 3 9.319 2.571 -8.592 1.00 0.00 C ATOM 0 HA THR A 3 9.689 4.439 -6.752 1.00 0.00 H new ATOM 0 HB THR A 3 9.904 1.419 -6.869 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.879 3.170 -6.883 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.619 1.791 -9.292 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.250 2.489 -8.394 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.535 3.548 -9.024 1.00 0.00 H new ATOM 38 N TRP A 4 7.534 4.327 -5.715 1.00 0.00 N ATOM 39 CA TRP A 4 6.184 4.282 -5.180 1.00 0.00 C ATOM 40 C TRP A 4 5.213 4.167 -6.356 1.00 0.00 C ATOM 41 O TRP A 4 5.386 4.832 -7.377 1.00 0.00 O ATOM 42 CB TRP A 4 5.906 5.495 -4.291 1.00 0.00 C ATOM 43 CG TRP A 4 4.655 5.356 -3.421 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.252 4.286 -2.722 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.655 6.368 -3.184 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.070 4.534 -2.055 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.695 5.841 -2.345 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.564 7.687 -3.664 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.576 6.561 -1.911 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.439 8.394 -3.221 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.464 7.877 -2.376 1.00 0.00 C ATOM 0 H TRP A 4 7.795 5.218 -6.137 1.00 0.00 H new ATOM 0 HA TRP A 4 6.053 3.413 -4.535 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.768 5.664 -3.646 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.801 6.378 -4.921 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.785 3.348 -2.685 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.564 3.879 -1.459 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.303 8.120 -4.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.839 6.125 -1.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.321 9.413 -3.560 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.624 8.488 -2.079 1.00 0.00 H new ATOM 62 N GLN A 5 4.212 3.318 -6.175 1.00 0.00 N ATOM 63 CA GLN A 5 3.213 3.107 -7.209 1.00 0.00 C ATOM 64 C GLN A 5 1.838 2.875 -6.579 1.00 0.00 C ATOM 65 O GLN A 5 1.442 1.734 -6.348 1.00 0.00 O ATOM 66 CB GLN A 5 3.603 1.940 -8.118 1.00 0.00 C ATOM 67 CG GLN A 5 4.050 2.442 -9.493 1.00 0.00 C ATOM 68 CD GLN A 5 3.181 3.612 -9.959 1.00 0.00 C ATOM 69 OE1 GLN A 5 2.048 3.448 -10.381 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.772 4.799 -9.858 1.00 0.00 N ATOM 0 H GLN A 5 4.071 2.768 -5.328 1.00 0.00 H new ATOM 0 HA GLN A 5 3.162 4.004 -7.826 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.408 1.368 -7.656 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.756 1.264 -8.231 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.093 2.754 -9.448 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.991 1.630 -10.217 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.723 4.866 -9.496 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.274 5.643 -10.142 1.00 0.00 H new ATOM 79 N HIS A 6 1.148 3.976 -6.318 1.00 0.00 N ATOM 80 CA HIS A 6 -0.174 3.907 -5.720 1.00 0.00 C ATOM 81 C HIS A 6 -1.239 4.068 -6.806 1.00 0.00 C ATOM 82 O HIS A 6 -1.105 4.912 -7.691 1.00 0.00 O ATOM 83 CB HIS A 6 -0.315 4.934 -4.594 1.00 0.00 C ATOM 84 CG HIS A 6 -1.332 6.015 -4.873 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.538 6.101 -4.200 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.309 7.053 -5.758 1.00 0.00 C ATOM 87 CE1 HIS A 6 -3.203 7.147 -4.667 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.441 7.735 -5.633 1.00 0.00 N ATOM 0 H HIS A 6 1.480 4.921 -6.510 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.319 2.929 -5.262 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.593 4.416 -3.676 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.655 5.399 -4.416 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.860 5.467 -3.469 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.506 7.281 -6.444 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.178 7.477 -4.340 1.00 0.00 H new ATOM 96 N GLY A 7 -2.272 3.245 -6.704 1.00 0.00 N ATOM 97 CA GLY A 7 -3.359 3.285 -7.667 1.00 0.00 C ATOM 98 C GLY A 7 -4.690 2.919 -7.007 1.00 0.00 C ATOM 99 O GLY A 7 -4.805 2.804 -5.789 1.00 0.00 O ATOM 0 H GLY A 7 -2.379 2.546 -5.969 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.427 4.282 -8.103 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.152 2.594 -8.484 1.00 0.00 H new ATOM 103 N TYR A 8 -5.707 2.737 -7.852 1.00 0.00 N ATOM 104 CA TYR A 8 -7.034 2.388 -7.385 1.00 0.00 C ATOM 105 C TYR A 8 -7.816 1.719 -8.506 1.00 0.00 C ATOM 106 O TYR A 8 -8.157 2.391 -9.478 1.00 0.00 O ATOM 107 CB TYR A 8 -7.749 3.647 -6.904 1.00 0.00 C ATOM 108 CG TYR A 8 -8.624 3.418 -5.695 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.416 2.267 -5.612 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.644 4.358 -4.657 1.00 0.00 C ATOM 111 CE1 TYR A 8 -10.228 2.055 -4.491 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.456 4.146 -3.536 1.00 0.00 C ATOM 113 CZ TYR A 8 -10.248 2.994 -3.453 1.00 0.00 C ATOM 114 OH TYR A 8 -11.039 2.788 -2.362 1.00 0.00 O ATOM 0 H TYR A 8 -5.628 2.828 -8.865 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.959 1.687 -6.553 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.006 4.409 -6.666 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.361 4.041 -7.716 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.401 1.542 -6.413 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.033 5.246 -4.721 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.839 1.167 -4.427 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.471 4.871 -2.736 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.281 3.651 -1.966 1.00 0.00 H new ATOM 124 N GLY A 9 -8.083 0.429 -8.355 1.00 0.00 N ATOM 125 CA GLY A 9 -8.824 -0.305 -9.367 1.00 0.00 C ATOM 126 C GLY A 9 -10.331 -0.117 -9.186 1.00 0.00 C ATOM 127 O GLY A 9 -11.093 -1.081 -9.252 1.00 0.00 O ATOM 0 H GLY A 9 -7.799 -0.126 -7.547 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.528 0.036 -10.359 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.576 -1.365 -9.307 1.00 0.00 H new ATOM 131 N VAL A 10 -10.717 1.130 -8.961 1.00 0.00 N ATOM 132 CA VAL A 10 -12.120 1.456 -8.770 1.00 0.00 C ATOM 133 C VAL A 10 -12.843 0.248 -8.171 1.00 0.00 C ATOM 134 O VAL A 10 -13.630 -0.409 -8.850 1.00 0.00 O ATOM 135 CB VAL A 10 -12.734 1.924 -10.092 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.159 1.138 -11.272 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.260 1.821 -10.055 1.00 0.00 C ATOM 0 H VAL A 10 -10.083 1.927 -8.907 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.227 2.282 -8.066 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.473 2.973 -10.230 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.612 1.490 -12.199 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.080 1.286 -11.316 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.375 0.077 -11.143 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.671 2.160 -11.006 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.551 0.785 -9.883 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.647 2.445 -9.250 1.00 0.00 H new ATOM 147 N SER A 11 -12.550 -0.007 -6.904 1.00 0.00 N ATOM 148 CA SER A 11 -13.162 -1.125 -6.205 1.00 0.00 C ATOM 149 C SER A 11 -12.274 -1.563 -5.040 1.00 0.00 C ATOM 150 O SER A 11 -12.771 -1.883 -3.961 1.00 0.00 O ATOM 151 CB SER A 11 -13.410 -2.299 -7.154 1.00 0.00 C ATOM 152 OG SER A 11 -13.115 -3.551 -6.543 1.00 0.00 O ATOM 0 H SER A 11 -11.897 0.541 -6.344 1.00 0.00 H new ATOM 0 HA SER A 11 -14.126 -0.798 -5.816 1.00 0.00 H new ATOM 0 HB2 SER A 11 -14.451 -2.290 -7.477 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.797 -2.178 -8.047 1.00 0.00 H new ATOM 0 HG SER A 11 -13.288 -4.275 -7.181 1.00 0.00 H new ATOM 158 N SER A 12 -10.974 -1.564 -5.296 1.00 0.00 N ATOM 159 CA SER A 12 -10.011 -1.958 -4.282 1.00 0.00 C ATOM 160 C SER A 12 -8.845 -0.968 -4.254 1.00 0.00 C ATOM 161 O SER A 12 -8.729 -0.116 -5.133 1.00 0.00 O ATOM 162 CB SER A 12 -9.496 -3.377 -4.533 1.00 0.00 C ATOM 163 OG SER A 12 -9.829 -3.843 -5.838 1.00 0.00 O ATOM 0 H SER A 12 -10.565 -1.298 -6.192 1.00 0.00 H new ATOM 0 HA SER A 12 -10.511 -1.948 -3.314 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.414 -3.398 -4.406 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.917 -4.053 -3.788 1.00 0.00 H new ATOM 0 HG SER A 12 -9.482 -4.751 -5.960 1.00 0.00 H new ATOM 169 N ALA A 13 -8.011 -1.113 -3.234 1.00 0.00 N ATOM 170 CA ALA A 13 -6.859 -0.242 -3.080 1.00 0.00 C ATOM 171 C ALA A 13 -5.590 -1.092 -2.996 1.00 0.00 C ATOM 172 O ALA A 13 -5.520 -2.093 -2.286 1.00 0.00 O ATOM 173 CB ALA A 13 -7.050 0.644 -1.847 1.00 0.00 C ATOM 0 H ALA A 13 -8.111 -1.821 -2.506 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.758 0.417 -3.942 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.186 1.298 -1.731 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.949 1.249 -1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.152 0.017 -0.961 1.00 0.00 H new ATOM 179 N TYR A 14 -4.573 -0.663 -3.747 1.00 0.00 N ATOM 180 CA TYR A 14 -3.302 -1.359 -3.780 1.00 0.00 C ATOM 181 C TYR A 14 -2.162 -0.355 -3.689 1.00 0.00 C ATOM 182 O TYR A 14 -2.306 0.756 -4.195 1.00 0.00 O ATOM 183 CB TYR A 14 -3.204 -2.175 -5.066 1.00 0.00 C ATOM 184 CG TYR A 14 -2.866 -1.345 -6.281 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.583 -0.802 -6.424 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.835 -1.118 -7.266 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.270 -0.034 -7.551 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.522 -0.350 -8.393 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.239 0.193 -8.536 1.00 0.00 C ATOM 190 OH TYR A 14 -1.934 0.941 -9.634 1.00 0.00 O ATOM 0 H TYR A 14 -4.614 0.166 -4.339 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.231 -2.037 -2.929 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.445 -2.947 -4.940 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.152 -2.685 -5.236 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.835 -0.976 -5.664 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.825 -1.536 -7.156 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.280 0.384 -7.661 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.270 -0.176 -9.153 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.719 0.999 -10.218 1.00 0.00 H new ATOM 200 N SER A 15 -1.068 -0.756 -3.057 1.00 0.00 N ATOM 201 CA SER A 15 0.079 0.125 -2.914 1.00 0.00 C ATOM 202 C SER A 15 1.373 -0.691 -2.946 1.00 0.00 C ATOM 203 O SER A 15 1.598 -1.538 -2.083 1.00 0.00 O ATOM 204 CB SER A 15 -0.007 0.934 -1.619 1.00 0.00 C ATOM 205 OG SER A 15 0.367 2.296 -1.814 1.00 0.00 O ATOM 0 H SER A 15 -0.952 -1.679 -2.638 1.00 0.00 H new ATOM 0 HA SER A 15 0.079 0.826 -3.749 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.025 0.890 -1.231 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.641 0.484 -0.867 1.00 0.00 H new ATOM 0 HG SER A 15 0.297 2.779 -0.964 1.00 0.00 H new ATOM 211 N ASN A 16 2.189 -0.407 -3.951 1.00 0.00 N ATOM 212 CA ASN A 16 3.454 -1.105 -4.106 1.00 0.00 C ATOM 213 C ASN A 16 4.602 -0.099 -3.997 1.00 0.00 C ATOM 214 O ASN A 16 4.675 0.891 -4.722 1.00 0.00 O ATOM 215 CB ASN A 16 3.546 -1.780 -5.476 1.00 0.00 C ATOM 216 CG ASN A 16 2.230 -2.474 -5.834 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.467 -2.895 -4.980 1.00 0.00 O ATOM 218 ND2 ASN A 16 2.008 -2.571 -7.142 1.00 0.00 N ATOM 0 H ASN A 16 1.999 0.296 -4.665 1.00 0.00 H new ATOM 0 HA ASN A 16 3.520 -1.863 -3.325 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.788 -1.037 -6.236 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.357 -2.509 -5.473 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.158 -3.019 -7.483 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.688 -2.197 -7.804 1.00 0.00 H new ATOM 225 N TYR A 17 5.511 -0.380 -3.061 1.00 0.00 N ATOM 226 CA TYR A 17 6.659 0.474 -2.831 1.00 0.00 C ATOM 227 C TYR A 17 7.923 -0.370 -2.754 1.00 0.00 C ATOM 228 O TYR A 17 7.964 -1.309 -1.962 1.00 0.00 O ATOM 229 CB TYR A 17 6.454 1.260 -1.539 1.00 0.00 C ATOM 230 CG TYR A 17 7.022 2.659 -1.588 1.00 0.00 C ATOM 231 CD1 TYR A 17 8.230 2.900 -2.253 1.00 0.00 C ATOM 232 CD2 TYR A 17 6.341 3.713 -0.969 1.00 0.00 C ATOM 233 CE1 TYR A 17 8.757 4.197 -2.298 1.00 0.00 C ATOM 234 CE2 TYR A 17 6.868 5.009 -1.014 1.00 0.00 C ATOM 235 CZ TYR A 17 8.076 5.251 -1.679 1.00 0.00 C ATOM 236 OH TYR A 17 8.589 6.514 -1.722 1.00 0.00 O ATOM 0 H TYR A 17 5.466 -1.197 -2.452 1.00 0.00 H new ATOM 0 HA TYR A 17 6.766 1.177 -3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.387 1.317 -1.323 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.917 0.717 -0.715 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.755 2.086 -2.731 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.409 3.527 -0.457 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.689 4.384 -2.811 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.343 5.822 -0.536 1.00 0.00 H new ATOM 0 HH TYR A 17 7.991 7.126 -1.244 1.00 0.00 H new ATOM 246 N HIS A 18 8.915 -0.027 -3.563 1.00 0.00 N ATOM 247 CA HIS A 18 10.165 -0.766 -3.570 1.00 0.00 C ATOM 248 C HIS A 18 11.226 0.011 -2.787 1.00 0.00 C ATOM 249 O HIS A 18 11.149 1.234 -2.678 1.00 0.00 O ATOM 250 CB HIS A 18 10.601 -1.085 -5.002 1.00 0.00 C ATOM 251 CG HIS A 18 11.881 -1.881 -5.092 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.103 -3.224 -5.008 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.117 -1.292 -5.290 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.404 -3.444 -5.148 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 14.035 -2.247 -5.323 1.00 0.00 N flip ATOM 0 H HIS A 18 8.878 0.754 -4.218 1.00 0.00 H new ATOM 0 HA HIS A 18 10.026 -1.726 -3.072 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.805 -1.640 -5.498 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.727 -0.151 -5.549 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.390 -3.938 -4.862 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.302 -0.234 -5.399 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.884 -4.411 -5.127 1.00 0.00 H new ATOM 263 N HIS A 19 12.190 -0.730 -2.263 1.00 0.00 N ATOM 264 CA HIS A 19 13.264 -0.126 -1.493 1.00 0.00 C ATOM 265 C HIS A 19 14.433 -1.108 -1.385 1.00 0.00 C ATOM 266 O HIS A 19 14.235 -2.283 -1.079 1.00 0.00 O ATOM 267 CB HIS A 19 12.757 0.345 -0.129 1.00 0.00 C ATOM 268 CG HIS A 19 13.189 1.745 0.237 1.00 0.00 C ATOM 269 ND1 HIS A 19 12.510 2.927 0.194 1.00 0.00 N flip ATOM 270 CD2 HIS A 19 14.456 2.038 0.710 1.00 0.00 C flip ATOM 271 CE1 HIS A 19 13.318 3.890 0.619 1.00 0.00 C flip ATOM 272 NE2 HIS A 19 14.525 3.342 0.939 1.00 0.00 N flip ATOM 0 H HIS A 19 12.250 -1.744 -2.356 1.00 0.00 H new ATOM 0 HA HIS A 19 13.628 0.764 -2.006 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.668 0.298 -0.122 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.111 -0.345 0.637 1.00 0.00 H new ATOM 0 HD2 HIS A 19 15.253 1.326 0.866 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.062 4.936 0.698 1.00 0.00 H new ATOM 0 HE2 HIS A 19 15.338 3.847 1.292 1.00 0.00 H new ATOM 280 N GLY A 20 15.625 -0.589 -1.641 1.00 0.00 N ATOM 281 CA GLY A 20 16.826 -1.405 -1.576 1.00 0.00 C ATOM 282 C GLY A 20 17.936 -0.688 -0.806 1.00 0.00 C ATOM 283 O GLY A 20 19.105 -0.765 -1.179 1.00 0.00 O ATOM 0 H GLY A 20 15.785 0.386 -1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.599 -2.355 -1.092 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.169 -1.635 -2.585 1.00 0.00 H new ATOM 287 N SER A 21 17.530 -0.006 0.255 1.00 0.00 N ATOM 288 CA SER A 21 18.476 0.726 1.081 1.00 0.00 C ATOM 289 C SER A 21 18.209 0.440 2.560 1.00 0.00 C ATOM 290 O SER A 21 19.136 0.163 3.320 1.00 0.00 O ATOM 291 CB SER A 21 18.397 2.229 0.809 1.00 0.00 C ATOM 292 OG SER A 21 17.264 2.827 1.433 1.00 0.00 O ATOM 0 H SER A 21 16.559 0.055 0.562 1.00 0.00 H new ATOM 0 HA SER A 21 19.482 0.391 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 21 19.306 2.711 1.170 1.00 0.00 H new ATOM 0 HB3 SER A 21 18.351 2.401 -0.266 1.00 0.00 H new ATOM 0 HG SER A 21 17.408 3.793 1.516 1.00 0.00 H new ATOM 298 N LYS A 22 16.937 0.516 2.925 1.00 0.00 N ATOM 299 CA LYS A 22 16.537 0.269 4.299 1.00 0.00 C ATOM 300 C LYS A 22 15.138 -0.351 4.315 1.00 0.00 C ATOM 301 O LYS A 22 14.419 -0.293 3.319 1.00 0.00 O ATOM 302 CB LYS A 22 16.652 1.549 5.129 1.00 0.00 C ATOM 303 CG LYS A 22 15.366 2.373 5.047 1.00 0.00 C ATOM 304 CD LYS A 22 15.413 3.561 6.011 1.00 0.00 C ATOM 305 CE LYS A 22 16.022 4.791 5.336 1.00 0.00 C ATOM 306 NZ LYS A 22 17.190 4.405 4.512 1.00 0.00 N ATOM 0 H LYS A 22 16.170 0.745 2.292 1.00 0.00 H new ATOM 0 HA LYS A 22 17.210 -0.449 4.768 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.860 1.295 6.168 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.493 2.144 4.772 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.225 2.733 4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.510 1.742 5.284 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.406 3.793 6.357 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.000 3.297 6.891 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.274 5.278 4.711 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.326 5.515 6.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.632 5.259 4.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.881 3.900 5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.879 3.785 3.737 1.00 0.00 H new ATOM 319 N THR A 23 14.795 -0.929 5.457 1.00 0.00 N ATOM 320 CA THR A 23 13.495 -1.559 5.615 1.00 0.00 C ATOM 321 C THR A 23 12.385 -0.615 5.148 1.00 0.00 C ATOM 322 O THR A 23 12.545 0.604 5.183 1.00 0.00 O ATOM 323 CB THR A 23 13.352 -1.988 7.077 1.00 0.00 C ATOM 324 OG1 THR A 23 14.349 -2.992 7.243 1.00 0.00 O ATOM 325 CG2 THR A 23 12.037 -2.721 7.347 1.00 0.00 C ATOM 0 H THR A 23 15.394 -0.974 6.281 1.00 0.00 H new ATOM 0 HA THR A 23 13.408 -2.448 4.990 1.00 0.00 H new ATOM 0 HB THR A 23 13.417 -1.110 7.720 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.328 -3.325 8.164 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.987 -3.003 8.399 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.199 -2.066 7.106 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.986 -3.617 6.728 1.00 0.00 H new ATOM 333 N HIS A 24 11.283 -1.215 4.722 1.00 0.00 N ATOM 334 CA HIS A 24 10.146 -0.444 4.248 1.00 0.00 C ATOM 335 C HIS A 24 8.861 -1.251 4.441 1.00 0.00 C ATOM 336 O HIS A 24 8.897 -2.480 4.490 1.00 0.00 O ATOM 337 CB HIS A 24 10.356 -0.002 2.798 1.00 0.00 C ATOM 338 CG HIS A 24 10.541 -1.144 1.828 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.616 -2.013 1.890 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.776 -1.552 0.775 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.495 -2.899 0.912 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.354 -2.611 0.222 1.00 0.00 N ATOM 0 H HIS A 24 11.153 -2.226 4.695 1.00 0.00 H new ATOM 0 HA HIS A 24 10.052 0.469 4.836 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.499 0.593 2.483 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.230 0.647 2.750 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.856 -1.091 0.447 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.179 -3.707 0.699 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.003 -3.125 -0.586 1.00 0.00 H new ATOM 351 N SER A 25 7.756 -0.528 4.546 1.00 0.00 N ATOM 352 CA SER A 25 6.462 -1.162 4.733 1.00 0.00 C ATOM 353 C SER A 25 5.367 -0.319 4.078 1.00 0.00 C ATOM 354 O SER A 25 5.370 0.906 4.191 1.00 0.00 O ATOM 355 CB SER A 25 6.158 -1.366 6.219 1.00 0.00 C ATOM 356 OG SER A 25 7.332 -1.274 7.021 1.00 0.00 O ATOM 0 H SER A 25 7.730 0.491 4.505 1.00 0.00 H new ATOM 0 HA SER A 25 6.490 -2.143 4.258 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.435 -0.619 6.547 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.695 -2.342 6.364 1.00 0.00 H new ATOM 0 HG SER A 25 7.211 -0.578 7.700 1.00 0.00 H new ATOM 362 N ALA A 26 4.455 -1.008 3.407 1.00 0.00 N ATOM 363 CA ALA A 26 3.356 -0.337 2.734 1.00 0.00 C ATOM 364 C ALA A 26 2.039 -0.719 3.413 1.00 0.00 C ATOM 365 O ALA A 26 1.682 -1.895 3.467 1.00 0.00 O ATOM 366 CB ALA A 26 3.372 -0.698 1.247 1.00 0.00 C ATOM 0 H ALA A 26 4.455 -2.024 3.315 1.00 0.00 H new ATOM 0 HA ALA A 26 3.463 0.745 2.808 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.548 -0.195 0.742 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.317 -0.380 0.806 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.263 -1.777 1.133 1.00 0.00 H new ATOM 372 N THR A 27 1.352 0.298 3.913 1.00 0.00 N ATOM 373 CA THR A 27 0.083 0.084 4.586 1.00 0.00 C ATOM 374 C THR A 27 -1.048 0.781 3.827 1.00 0.00 C ATOM 375 O THR A 27 -0.908 1.933 3.419 1.00 0.00 O ATOM 376 CB THR A 27 0.228 0.561 6.033 1.00 0.00 C ATOM 377 OG1 THR A 27 1.503 0.068 6.435 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.755 -0.131 6.979 1.00 0.00 C ATOM 0 H THR A 27 1.651 1.272 3.865 1.00 0.00 H new ATOM 0 HA THR A 27 -0.182 -0.973 4.602 1.00 0.00 H new ATOM 0 HB THR A 27 0.075 1.639 6.077 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.679 0.333 7.362 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.610 0.244 7.992 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.776 0.076 6.658 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.581 -1.207 6.962 1.00 0.00 H new ATOM 386 N VAL A 28 -2.143 0.054 3.661 1.00 0.00 N ATOM 387 CA VAL A 28 -3.296 0.588 2.957 1.00 0.00 C ATOM 388 C VAL A 28 -4.572 0.196 3.706 1.00 0.00 C ATOM 389 O VAL A 28 -4.804 -0.983 3.969 1.00 0.00 O ATOM 390 CB VAL A 28 -3.288 0.114 1.503 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.262 -1.414 1.424 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.482 0.682 0.734 1.00 0.00 C ATOM 0 H VAL A 28 -2.256 -0.901 4.002 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.256 1.677 2.930 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.378 0.489 1.034 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.257 -1.724 0.379 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.366 -1.789 1.918 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.145 -1.819 1.918 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.452 0.329 -0.297 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.408 0.351 1.204 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.438 1.771 0.746 1.00 0.00 H new ATOM 402 N VAL A 29 -5.365 1.207 4.029 1.00 0.00 N ATOM 403 CA VAL A 29 -6.610 0.982 4.743 1.00 0.00 C ATOM 404 C VAL A 29 -7.787 1.327 3.828 1.00 0.00 C ATOM 405 O VAL A 29 -7.759 2.339 3.129 1.00 0.00 O ATOM 406 CB VAL A 29 -6.615 1.779 6.049 1.00 0.00 C ATOM 407 CG1 VAL A 29 -7.938 1.597 6.797 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.429 1.390 6.933 1.00 0.00 C ATOM 0 H VAL A 29 -5.169 2.184 3.809 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.709 -0.068 5.018 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.514 2.835 5.797 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.916 2.174 7.722 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.760 1.945 6.172 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.082 0.542 7.031 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.456 1.971 7.855 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.486 0.328 7.172 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.498 1.593 6.403 1.00 0.00 H new ATOM 418 N ASN A 30 -8.794 0.467 3.862 1.00 0.00 N ATOM 419 CA ASN A 30 -9.978 0.668 3.044 1.00 0.00 C ATOM 420 C ASN A 30 -11.074 1.316 3.892 1.00 0.00 C ATOM 421 O ASN A 30 -11.652 0.670 4.765 1.00 0.00 O ATOM 422 CB ASN A 30 -10.514 -0.664 2.515 1.00 0.00 C ATOM 423 CG ASN A 30 -11.424 -0.446 1.304 1.00 0.00 C ATOM 424 OD1 ASN A 30 -11.423 0.599 0.674 1.00 0.00 O ATOM 425 ND2 ASN A 30 -12.196 -1.489 1.013 1.00 0.00 N ATOM 0 H ASN A 30 -8.815 -0.371 4.443 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.704 1.306 2.204 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.682 -1.311 2.237 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.067 -1.176 3.302 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.837 -1.444 0.221 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.147 -2.334 1.582 1.00 0.00 H new ATOM 432 N ASN A 31 -11.329 2.584 3.605 1.00 0.00 N ATOM 433 CA ASN A 31 -12.345 3.326 4.330 1.00 0.00 C ATOM 434 C ASN A 31 -13.667 3.255 3.563 1.00 0.00 C ATOM 435 O ASN A 31 -14.019 4.184 2.838 1.00 0.00 O ATOM 436 CB ASN A 31 -11.958 4.800 4.469 1.00 0.00 C ATOM 437 CG ASN A 31 -12.735 5.467 5.605 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.473 4.834 6.342 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.528 6.777 5.706 1.00 0.00 N ATOM 0 H ASN A 31 -10.849 3.116 2.879 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.442 2.884 5.322 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.888 4.882 4.659 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.157 5.322 3.533 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.000 7.313 6.434 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.897 7.245 5.056 1.00 0.00 H new ATOM 446 N ASN A 32 -14.364 2.144 3.750 1.00 0.00 N ATOM 447 CA ASN A 32 -15.639 1.939 3.084 1.00 0.00 C ATOM 448 C ASN A 32 -16.389 0.795 3.769 1.00 0.00 C ATOM 449 O ASN A 32 -17.495 0.986 4.273 1.00 0.00 O ATOM 450 CB ASN A 32 -15.439 1.561 1.615 1.00 0.00 C ATOM 451 CG ASN A 32 -16.668 0.835 1.064 1.00 0.00 C ATOM 452 OD1 ASN A 32 -16.571 -0.142 0.340 1.00 0.00 O ATOM 453 ND2 ASN A 32 -17.826 1.365 1.447 1.00 0.00 N ATOM 0 H ASN A 32 -14.070 1.376 4.353 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.204 2.870 3.143 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.249 2.459 1.027 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.561 0.923 1.516 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.704 0.952 1.133 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.836 2.184 2.055 1.00 0.00 H new ATOM 460 N THR A 33 -15.757 -0.370 3.766 1.00 0.00 N ATOM 461 CA THR A 33 -16.351 -1.545 4.381 1.00 0.00 C ATOM 462 C THR A 33 -15.603 -1.911 5.664 1.00 0.00 C ATOM 463 O THR A 33 -16.090 -2.708 6.465 1.00 0.00 O ATOM 464 CB THR A 33 -16.361 -2.668 3.342 1.00 0.00 C ATOM 465 OG1 THR A 33 -14.988 -3.021 3.199 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.766 -2.175 1.951 1.00 0.00 C ATOM 0 H THR A 33 -14.840 -0.525 3.348 1.00 0.00 H new ATOM 0 HA THR A 33 -17.380 -1.355 4.685 1.00 0.00 H new ATOM 0 HB THR A 33 -17.046 -3.453 3.663 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.903 -3.745 2.544 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.757 -3.011 1.252 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.768 -1.748 1.994 1.00 0.00 H new ATOM 0 HG23 THR A 33 -16.062 -1.414 1.615 1.00 0.00 H new ATOM 474 N GLY A 34 -14.432 -1.312 5.820 1.00 0.00 N ATOM 475 CA GLY A 34 -13.612 -1.566 6.992 1.00 0.00 C ATOM 476 C GLY A 34 -12.532 -2.607 6.691 1.00 0.00 C ATOM 477 O GLY A 34 -12.479 -3.655 7.333 1.00 0.00 O ATOM 0 H GLY A 34 -14.031 -0.651 5.154 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.145 -0.638 7.322 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.241 -1.915 7.811 1.00 0.00 H new ATOM 481 N ARG A 35 -11.698 -2.282 5.714 1.00 0.00 N ATOM 482 CA ARG A 35 -10.623 -3.177 5.320 1.00 0.00 C ATOM 483 C ARG A 35 -9.265 -2.524 5.586 1.00 0.00 C ATOM 484 O ARG A 35 -9.157 -1.300 5.624 1.00 0.00 O ATOM 485 CB ARG A 35 -10.724 -3.540 3.837 1.00 0.00 C ATOM 486 CG ARG A 35 -10.940 -5.044 3.655 1.00 0.00 C ATOM 487 CD ARG A 35 -9.629 -5.746 3.296 1.00 0.00 C ATOM 488 NE ARG A 35 -9.029 -6.347 4.508 1.00 0.00 N ATOM 489 CZ ARG A 35 -9.634 -7.288 5.266 1.00 0.00 C ATOM 490 NH1 ARG A 35 -10.862 -7.743 4.941 1.00 0.00 N ATOM 491 NH2 ARG A 35 -9.005 -7.755 6.328 1.00 0.00 N ATOM 0 H ARG A 35 -11.745 -1.412 5.184 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.715 -4.087 5.912 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.548 -2.993 3.380 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.814 -3.234 3.321 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -11.346 -5.470 4.572 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.676 -5.217 2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.813 -6.519 2.550 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.935 -5.033 2.852 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.101 -6.031 4.789 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.340 -7.377 4.118 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.312 -8.453 5.518 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.077 -7.405 6.566 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.447 -8.465 6.911 1.00 0.00 H new ATOM 504 N GLN A 36 -8.261 -3.372 5.764 1.00 0.00 N ATOM 505 CA GLN A 36 -6.915 -2.893 6.026 1.00 0.00 C ATOM 506 C GLN A 36 -5.891 -3.979 5.690 1.00 0.00 C ATOM 507 O GLN A 36 -6.155 -5.165 5.878 1.00 0.00 O ATOM 508 CB GLN A 36 -6.770 -2.432 7.478 1.00 0.00 C ATOM 509 CG GLN A 36 -6.271 -3.572 8.368 1.00 0.00 C ATOM 510 CD GLN A 36 -4.750 -3.713 8.277 1.00 0.00 C ATOM 511 OE1 GLN A 36 -4.074 -2.983 7.572 1.00 0.00 O ATOM 512 NE2 GLN A 36 -4.252 -4.691 9.029 1.00 0.00 N ATOM 0 H GLN A 36 -8.354 -4.387 5.732 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.725 -2.032 5.386 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.074 -1.594 7.530 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.730 -2.072 7.847 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.561 -3.385 9.402 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.745 -4.507 8.068 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.875 -5.266 9.596 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.247 -4.866 9.038 1.00 0.00 H new ATOM 521 N GLY A 37 -4.743 -3.534 5.200 1.00 0.00 N ATOM 522 CA GLY A 37 -3.678 -4.453 4.836 1.00 0.00 C ATOM 523 C GLY A 37 -2.305 -3.817 5.061 1.00 0.00 C ATOM 524 O GLY A 37 -2.211 -2.653 5.448 1.00 0.00 O ATOM 0 H GLY A 37 -4.527 -2.549 5.047 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.762 -5.365 5.427 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.783 -4.741 3.790 1.00 0.00 H new ATOM 528 N LYS A 38 -1.273 -4.609 4.808 1.00 0.00 N ATOM 529 CA LYS A 38 0.091 -4.139 4.978 1.00 0.00 C ATOM 530 C LYS A 38 1.063 -5.254 4.589 1.00 0.00 C ATOM 531 O LYS A 38 0.806 -6.427 4.857 1.00 0.00 O ATOM 532 CB LYS A 38 0.301 -3.607 6.398 1.00 0.00 C ATOM 533 CG LYS A 38 0.041 -4.700 7.437 1.00 0.00 C ATOM 534 CD LYS A 38 1.245 -4.873 8.364 1.00 0.00 C ATOM 535 CE LYS A 38 0.797 -5.171 9.796 1.00 0.00 C ATOM 536 NZ LYS A 38 0.897 -3.955 10.634 1.00 0.00 N ATOM 0 H LYS A 38 -1.355 -5.574 4.486 1.00 0.00 H new ATOM 0 HA LYS A 38 0.289 -3.298 4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.320 -3.235 6.504 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.366 -2.764 6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.841 -4.446 8.025 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.173 -5.642 6.933 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.875 -5.685 8.000 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.852 -3.968 8.350 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.231 -5.535 9.794 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.415 -5.963 10.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.589 -4.175 11.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.883 -3.625 10.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.289 -3.210 10.238 1.00 0.00 H new ATOM 549 N ASP A 39 2.159 -4.849 3.965 1.00 0.00 N ATOM 550 CA ASP A 39 3.171 -5.800 3.536 1.00 0.00 C ATOM 551 C ASP A 39 4.553 -5.283 3.938 1.00 0.00 C ATOM 552 O ASP A 39 5.254 -4.678 3.127 1.00 0.00 O ATOM 553 CB ASP A 39 3.154 -5.974 2.016 1.00 0.00 C ATOM 554 CG ASP A 39 1.967 -6.768 1.469 1.00 0.00 C ATOM 555 OD1 ASP A 39 0.803 -6.464 1.768 1.00 0.00 O ATOM 556 OD2 ASP A 39 2.279 -7.750 0.693 1.00 0.00 O ATOM 0 H ASP A 39 2.369 -3.875 3.746 1.00 0.00 H new ATOM 0 HA ASP A 39 2.957 -6.758 4.011 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.156 -4.987 1.553 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.075 -6.471 1.712 1.00 0.00 H new ATOM 562 N THR A 40 4.905 -5.540 5.189 1.00 0.00 N ATOM 563 CA THR A 40 6.192 -5.108 5.708 1.00 0.00 C ATOM 564 C THR A 40 7.299 -6.058 5.248 1.00 0.00 C ATOM 565 O THR A 40 7.136 -7.276 5.293 1.00 0.00 O ATOM 566 CB THR A 40 6.076 -5.002 7.230 1.00 0.00 C ATOM 567 OG1 THR A 40 4.964 -4.135 7.434 1.00 0.00 O ATOM 568 CG2 THR A 40 7.254 -4.253 7.856 1.00 0.00 C ATOM 0 H THR A 40 4.322 -6.042 5.859 1.00 0.00 H new ATOM 0 HA THR A 40 6.466 -4.127 5.319 1.00 0.00 H new ATOM 0 HB THR A 40 6.013 -6.002 7.660 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.817 -4.013 8.395 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.122 -4.206 8.937 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.182 -4.777 7.626 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.298 -3.242 7.452 1.00 0.00 H new ATOM 576 N GLN A 41 8.402 -5.464 4.815 1.00 0.00 N ATOM 577 CA GLN A 41 9.536 -6.242 4.346 1.00 0.00 C ATOM 578 C GLN A 41 10.844 -5.508 4.648 1.00 0.00 C ATOM 579 O GLN A 41 10.829 -4.353 5.069 1.00 0.00 O ATOM 580 CB GLN A 41 9.411 -6.549 2.853 1.00 0.00 C ATOM 581 CG GLN A 41 8.053 -7.178 2.534 1.00 0.00 C ATOM 582 CD GLN A 41 7.924 -8.559 3.180 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.750 -8.982 3.972 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.845 -9.236 2.798 1.00 0.00 N ATOM 0 H GLN A 41 8.534 -4.453 4.779 1.00 0.00 H new ATOM 0 HA GLN A 41 9.544 -7.193 4.879 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.535 -5.631 2.278 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.210 -7.226 2.549 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.254 -6.529 2.892 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.933 -7.265 1.454 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.193 -8.823 2.131 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.669 -10.168 3.172 1.00 0.00 H new ATOM 593 N ARG A 42 11.945 -6.210 4.421 1.00 0.00 N ATOM 594 CA ARG A 42 13.259 -5.639 4.663 1.00 0.00 C ATOM 595 C ARG A 42 13.760 -4.910 3.414 1.00 0.00 C ATOM 596 O ARG A 42 13.004 -4.706 2.465 1.00 0.00 O ATOM 597 CB ARG A 42 14.267 -6.723 5.050 1.00 0.00 C ATOM 598 CG ARG A 42 14.741 -7.497 3.818 1.00 0.00 C ATOM 599 CD ARG A 42 14.748 -9.003 4.086 1.00 0.00 C ATOM 600 NE ARG A 42 16.061 -9.577 3.717 1.00 0.00 N ATOM 601 CZ ARG A 42 17.131 -9.612 4.540 1.00 0.00 C ATOM 602 NH1 ARG A 42 17.050 -9.106 5.789 1.00 0.00 N ATOM 603 NH2 ARG A 42 18.256 -10.149 4.106 1.00 0.00 N ATOM 0 H ARG A 42 11.954 -7.168 4.072 1.00 0.00 H new ATOM 0 HA ARG A 42 13.167 -4.932 5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.122 -6.268 5.549 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.811 -7.411 5.763 1.00 0.00 H new ATOM 0 HG2 ARG A 42 14.089 -7.277 2.973 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.743 -7.169 3.541 1.00 0.00 H new ATOM 0 HD2 ARG A 42 14.541 -9.194 5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 42 13.957 -9.486 3.513 1.00 0.00 H new ATOM 0 HE ARG A 42 16.164 -9.971 2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 42 16.176 -8.694 6.117 1.00 0.00 H new ATOM 0 HH12 ARG A 42 17.862 -9.136 6.405 1.00 0.00 H new ATOM 0 HH21 ARG A 42 18.308 -10.530 3.161 1.00 0.00 H new ATOM 0 HH22 ARG A 42 19.073 -10.183 4.715 1.00 0.00 H new ATOM 616 N ALA A 43 15.030 -4.537 3.456 1.00 0.00 N ATOM 617 CA ALA A 43 15.640 -3.834 2.340 1.00 0.00 C ATOM 618 C ALA A 43 15.821 -4.803 1.169 1.00 0.00 C ATOM 619 O ALA A 43 16.372 -5.890 1.338 1.00 0.00 O ATOM 620 CB ALA A 43 16.963 -3.211 2.790 1.00 0.00 C ATOM 0 H ALA A 43 15.654 -4.708 4.245 1.00 0.00 H new ATOM 0 HA ALA A 43 14.996 -3.023 2.000 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.420 -2.684 1.953 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.777 -2.509 3.603 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.636 -3.996 3.136 1.00 0.00 H new ATOM 626 N GLY A 44 15.346 -4.375 0.009 1.00 0.00 N ATOM 627 CA GLY A 44 15.448 -5.191 -1.189 1.00 0.00 C ATOM 628 C GLY A 44 14.247 -6.131 -1.315 1.00 0.00 C ATOM 629 O GLY A 44 14.369 -7.333 -1.085 1.00 0.00 O ATOM 0 H GLY A 44 14.889 -3.473 -0.127 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.505 -4.548 -2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.369 -5.773 -1.160 1.00 0.00 H new ATOM 633 N VAL A 45 13.116 -5.547 -1.681 1.00 0.00 N ATOM 634 CA VAL A 45 11.894 -6.317 -1.841 1.00 0.00 C ATOM 635 C VAL A 45 10.773 -5.393 -2.320 1.00 0.00 C ATOM 636 O VAL A 45 10.881 -4.172 -2.212 1.00 0.00 O ATOM 637 CB VAL A 45 11.557 -7.040 -0.535 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.744 -6.138 0.396 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.819 -8.352 -0.810 1.00 0.00 C ATOM 0 H VAL A 45 13.020 -4.550 -1.871 1.00 0.00 H new ATOM 0 HA VAL A 45 12.025 -7.089 -2.600 1.00 0.00 H new ATOM 0 HB VAL A 45 12.494 -7.282 -0.033 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.518 -6.675 1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.321 -5.243 0.630 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.814 -5.852 -0.095 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.591 -8.846 0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.892 -8.143 -1.343 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.448 -9.003 -1.418 1.00 0.00 H new ATOM 649 N TRP A 46 9.721 -6.011 -2.838 1.00 0.00 N ATOM 650 CA TRP A 46 8.581 -5.259 -3.334 1.00 0.00 C ATOM 651 C TRP A 46 7.425 -5.448 -2.350 1.00 0.00 C ATOM 652 O TRP A 46 6.896 -6.550 -2.214 1.00 0.00 O ATOM 653 CB TRP A 46 8.226 -5.679 -4.761 1.00 0.00 C ATOM 654 CG TRP A 46 8.898 -4.834 -5.845 1.00 0.00 C ATOM 655 CD1 TRP A 46 10.010 -5.115 -6.539 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.454 -3.550 -6.333 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.313 -4.110 -7.435 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.338 -3.129 -7.306 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.343 -2.771 -5.965 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.201 -1.916 -7.992 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.221 -1.562 -6.659 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.102 -1.123 -7.641 1.00 0.00 C ATOM 0 H TRP A 46 9.635 -7.024 -2.925 1.00 0.00 H new ATOM 0 HA TRP A 46 8.817 -4.196 -3.394 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.507 -6.723 -4.902 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.145 -5.620 -4.887 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.595 -6.014 -6.413 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.107 -4.091 -8.075 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.639 -3.081 -5.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.905 -1.609 -8.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.384 -0.925 -6.415 1.00 0.00 H new ATOM 0 HH2 TRP A 46 7.939 -0.174 -8.131 1.00 0.00 H new ATOM 673 N ALA A 47 7.068 -4.357 -1.688 1.00 0.00 N ATOM 674 CA ALA A 47 5.985 -4.389 -0.721 1.00 0.00 C ATOM 675 C ALA A 47 4.678 -3.994 -1.411 1.00 0.00 C ATOM 676 O ALA A 47 4.434 -2.814 -1.657 1.00 0.00 O ATOM 677 CB ALA A 47 6.324 -3.472 0.456 1.00 0.00 C ATOM 0 H ALA A 47 7.510 -3.445 -1.803 1.00 0.00 H new ATOM 0 HA ALA A 47 5.856 -5.396 -0.323 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.511 -3.496 1.182 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.244 -3.814 0.930 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.459 -2.452 0.096 1.00 0.00 H new ATOM 683 N LYS A 48 3.871 -5.004 -1.703 1.00 0.00 N ATOM 684 CA LYS A 48 2.595 -4.776 -2.360 1.00 0.00 C ATOM 685 C LYS A 48 1.460 -5.127 -1.396 1.00 0.00 C ATOM 686 O LYS A 48 1.331 -6.276 -0.976 1.00 0.00 O ATOM 687 CB LYS A 48 2.533 -5.536 -3.686 1.00 0.00 C ATOM 688 CG LYS A 48 3.916 -5.624 -4.334 1.00 0.00 C ATOM 689 CD LYS A 48 3.831 -5.392 -5.844 1.00 0.00 C ATOM 690 CE LYS A 48 4.122 -6.682 -6.614 1.00 0.00 C ATOM 691 NZ LYS A 48 2.871 -7.255 -7.158 1.00 0.00 N ATOM 0 H LYS A 48 4.076 -5.982 -1.497 1.00 0.00 H new ATOM 0 HA LYS A 48 2.481 -3.723 -2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.143 -6.539 -3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.841 -5.036 -4.364 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.579 -4.884 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.352 -6.603 -4.137 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.838 -5.025 -6.104 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.543 -4.620 -6.138 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.819 -6.478 -7.427 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.604 -7.405 -5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.087 -8.130 -7.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.218 -7.468 -6.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.427 -6.570 -7.803 1.00 0.00 H new ATOM 704 N ALA A 49 0.666 -4.116 -1.074 1.00 0.00 N ATOM 705 CA ALA A 49 -0.453 -4.304 -0.167 1.00 0.00 C ATOM 706 C ALA A 49 -1.763 -4.178 -0.948 1.00 0.00 C ATOM 707 O ALA A 49 -1.816 -3.502 -1.974 1.00 0.00 O ATOM 708 CB ALA A 49 -0.358 -3.293 0.978 1.00 0.00 C ATOM 0 H ALA A 49 0.776 -3.165 -1.425 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.426 -5.300 0.274 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.198 -3.434 1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.576 -3.443 1.519 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.385 -2.281 0.573 1.00 0.00 H new ATOM 714 N THR A 50 -2.788 -4.840 -0.432 1.00 0.00 N ATOM 715 CA THR A 50 -4.094 -4.811 -1.069 1.00 0.00 C ATOM 716 C THR A 50 -5.201 -4.938 -0.020 1.00 0.00 C ATOM 717 O THR A 50 -5.021 -5.599 1.002 1.00 0.00 O ATOM 718 CB THR A 50 -4.129 -5.917 -2.126 1.00 0.00 C ATOM 719 OG1 THR A 50 -3.988 -5.220 -3.361 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.502 -6.584 -2.230 1.00 0.00 C ATOM 0 H THR A 50 -2.741 -5.400 0.420 1.00 0.00 H new ATOM 0 HA THR A 50 -4.270 -3.858 -1.569 1.00 0.00 H new ATOM 0 HB THR A 50 -3.377 -6.670 -1.889 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.250 -4.579 -3.292 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.472 -7.361 -2.994 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.764 -7.029 -1.270 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.249 -5.838 -2.500 1.00 0.00 H new ATOM 728 N VAL A 51 -6.322 -4.294 -0.310 1.00 0.00 N ATOM 729 CA VAL A 51 -7.459 -4.327 0.596 1.00 0.00 C ATOM 730 C VAL A 51 -8.677 -3.716 -0.100 1.00 0.00 C ATOM 731 O VAL A 51 -8.540 -2.795 -0.904 1.00 0.00 O ATOM 732 CB VAL A 51 -7.103 -3.622 1.906 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.604 -4.623 2.950 1.00 0.00 C ATOM 734 CG2 VAL A 51 -6.074 -2.515 1.672 1.00 0.00 C ATOM 0 H VAL A 51 -6.468 -3.747 -1.158 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.714 -5.355 0.854 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.010 -3.159 2.293 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.358 -4.095 3.871 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.383 -5.359 3.150 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.715 -5.129 2.573 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.839 -2.030 2.620 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.166 -2.946 1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.483 -1.779 0.980 1.00 0.00 H new ATOM 744 N GLY A 52 -9.841 -4.254 0.235 1.00 0.00 N ATOM 745 CA GLY A 52 -11.082 -3.774 -0.348 1.00 0.00 C ATOM 746 C GLY A 52 -11.353 -4.449 -1.694 1.00 0.00 C ATOM 747 O GLY A 52 -10.613 -5.342 -2.105 1.00 0.00 O ATOM 0 H GLY A 52 -9.950 -5.017 0.903 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.909 -3.971 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.031 -2.694 -0.483 1.00 0.00 H new ATOM 751 N ARG A 53 -12.415 -3.996 -2.344 1.00 0.00 N ATOM 752 CA ARG A 53 -12.793 -4.546 -3.635 1.00 0.00 C ATOM 753 C ARG A 53 -14.316 -4.559 -3.781 1.00 0.00 C ATOM 754 O ARG A 53 -14.993 -5.391 -3.180 1.00 0.00 O ATOM 755 CB ARG A 53 -12.259 -5.969 -3.806 1.00 0.00 C ATOM 756 CG ARG A 53 -13.052 -6.729 -4.871 1.00 0.00 C ATOM 757 CD ARG A 53 -12.544 -8.165 -5.012 1.00 0.00 C ATOM 758 NE ARG A 53 -11.526 -8.238 -6.083 1.00 0.00 N ATOM 759 CZ ARG A 53 -11.805 -8.146 -7.401 1.00 0.00 C ATOM 760 NH1 ARG A 53 -13.076 -7.975 -7.822 1.00 0.00 N ATOM 761 NH2 ARG A 53 -10.816 -8.225 -8.272 1.00 0.00 N ATOM 0 H ARG A 53 -13.026 -3.254 -2.001 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.356 -3.912 -4.406 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.206 -5.935 -4.087 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -12.318 -6.500 -2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -14.109 -6.738 -4.605 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.968 -6.214 -5.828 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -12.116 -8.502 -4.068 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.374 -8.832 -5.242 1.00 0.00 H new ATOM 0 HE ARG A 53 -10.552 -8.366 -5.809 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -13.834 -7.914 -7.143 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -13.278 -7.906 -8.819 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -9.858 -8.354 -7.946 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -11.010 -8.157 -9.271 1.00 0.00 H new ATOM 774 N ASN A 54 -14.809 -3.628 -4.584 1.00 0.00 N ATOM 775 CA ASN A 54 -16.240 -3.521 -4.816 1.00 0.00 C ATOM 776 C ASN A 54 -16.499 -2.481 -5.908 1.00 0.00 C ATOM 777 O ASN A 54 -16.810 -2.833 -7.045 1.00 0.00 O ATOM 778 CB ASN A 54 -16.972 -3.071 -3.551 1.00 0.00 C ATOM 779 CG ASN A 54 -17.590 -4.265 -2.821 1.00 0.00 C ATOM 780 OD1 ASN A 54 -18.272 -5.089 -3.612 1.00 0.00 O flip ATOM 781 ND2 ASN A 54 -17.458 -4.428 -1.619 1.00 0.00 N flip ATOM 0 H ASN A 54 -14.243 -2.941 -5.082 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.607 -4.503 -5.114 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.277 -2.555 -2.888 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.753 -2.357 -3.813 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -16.921 -3.757 -1.069 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -17.884 -5.235 -1.164 1.00 0.00 H new ATOM 788 N LEU A 55 -16.360 -1.220 -5.524 1.00 0.00 N ATOM 789 CA LEU A 55 -16.576 -0.126 -6.455 1.00 0.00 C ATOM 790 C LEU A 55 -16.851 1.159 -5.671 1.00 0.00 C ATOM 791 O LEU A 55 -17.569 1.139 -4.673 1.00 0.00 O ATOM 792 CB LEU A 55 -17.677 -0.484 -7.456 1.00 0.00 C ATOM 793 CG LEU A 55 -18.385 0.697 -8.124 1.00 0.00 C ATOM 794 CD1 LEU A 55 -17.774 1.000 -9.493 1.00 0.00 C ATOM 795 CD2 LEU A 55 -19.893 0.453 -8.210 1.00 0.00 C ATOM 0 H LEU A 55 -16.100 -0.932 -4.581 1.00 0.00 H new ATOM 0 HA LEU A 55 -15.680 0.050 -7.051 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -17.243 -1.110 -8.235 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.425 -1.088 -6.943 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.236 1.581 -7.503 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -18.296 1.843 -9.946 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -16.719 1.247 -9.374 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -17.871 0.126 -10.136 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -20.373 1.307 -8.689 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.083 -0.446 -8.796 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -20.299 0.324 -7.206 1.00 0.00 H new ATOM 807 N THR A 56 -16.265 2.245 -6.153 1.00 0.00 N ATOM 808 CA THR A 56 -16.438 3.536 -5.510 1.00 0.00 C ATOM 809 C THR A 56 -16.208 3.416 -4.002 1.00 0.00 C ATOM 810 O THR A 56 -17.090 2.970 -3.270 1.00 0.00 O ATOM 811 CB THR A 56 -17.828 4.063 -5.872 1.00 0.00 C ATOM 812 OG1 THR A 56 -18.720 3.109 -5.303 1.00 0.00 O ATOM 813 CG2 THR A 56 -18.109 3.987 -7.374 1.00 0.00 C ATOM 0 H THR A 56 -15.670 2.257 -6.981 1.00 0.00 H new ATOM 0 HA THR A 56 -15.700 4.255 -5.864 1.00 0.00 H new ATOM 0 HB THR A 56 -17.924 5.096 -5.536 1.00 0.00 H new ATOM 0 HG1 THR A 56 -18.248 2.584 -4.624 1.00 0.00 H new ATOM 0 HG21 THR A 56 -19.108 4.373 -7.577 1.00 0.00 H new ATOM 0 HG22 THR A 56 -17.373 4.584 -7.913 1.00 0.00 H new ATOM 0 HG23 THR A 56 -18.047 2.950 -7.704 1.00 0.00 H new ATOM 821 N GLU A 57 -15.018 3.820 -3.583 1.00 0.00 N ATOM 822 CA GLU A 57 -14.661 3.763 -2.175 1.00 0.00 C ATOM 823 C GLU A 57 -13.341 4.497 -1.932 1.00 0.00 C ATOM 824 O GLU A 57 -12.515 4.613 -2.837 1.00 0.00 O ATOM 825 CB GLU A 57 -14.581 2.315 -1.689 1.00 0.00 C ATOM 826 CG GLU A 57 -13.760 1.457 -2.654 1.00 0.00 C ATOM 827 CD GLU A 57 -14.645 0.880 -3.762 1.00 0.00 C ATOM 828 OE1 GLU A 57 -15.582 0.121 -3.474 1.00 0.00 O ATOM 829 OE2 GLU A 57 -14.329 1.247 -4.957 1.00 0.00 O ATOM 0 H GLU A 57 -14.288 4.188 -4.193 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.442 4.262 -1.601 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.130 2.285 -0.697 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.586 1.903 -1.595 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.965 2.058 -3.095 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -13.280 0.645 -2.107 1.00 0.00 H new ATOM 837 N LYS A 58 -13.183 4.974 -0.707 1.00 0.00 N ATOM 838 CA LYS A 58 -11.977 5.694 -0.333 1.00 0.00 C ATOM 839 C LYS A 58 -10.962 4.711 0.252 1.00 0.00 C ATOM 840 O LYS A 58 -11.318 3.595 0.628 1.00 0.00 O ATOM 841 CB LYS A 58 -12.316 6.858 0.601 1.00 0.00 C ATOM 842 CG LYS A 58 -13.284 7.835 -0.069 1.00 0.00 C ATOM 843 CD LYS A 58 -14.161 8.536 0.970 1.00 0.00 C ATOM 844 CE LYS A 58 -14.322 10.021 0.639 1.00 0.00 C ATOM 845 NZ LYS A 58 -15.439 10.607 1.413 1.00 0.00 N ATOM 0 H LYS A 58 -13.870 4.876 0.040 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.514 6.145 -1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.759 6.474 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.402 7.381 0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -12.723 8.577 -0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.913 7.299 -0.780 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -15.141 8.059 1.005 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -13.717 8.426 1.959 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -13.397 10.552 0.865 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -14.508 10.144 -0.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -15.534 11.615 1.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -16.322 10.111 1.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -15.247 10.507 2.430 1.00 0.00 H new ATOM 858 N ALA A 59 -9.717 5.161 0.312 1.00 0.00 N ATOM 859 CA ALA A 59 -8.647 4.334 0.845 1.00 0.00 C ATOM 860 C ALA A 59 -7.532 5.234 1.380 1.00 0.00 C ATOM 861 O ALA A 59 -7.356 6.357 0.910 1.00 0.00 O ATOM 862 CB ALA A 59 -8.153 3.376 -0.240 1.00 0.00 C ATOM 0 H ALA A 59 -9.425 6.087 0.000 1.00 0.00 H new ATOM 0 HA ALA A 59 -9.008 3.727 1.675 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.351 2.756 0.160 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.976 2.739 -0.565 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.780 3.949 -1.089 1.00 0.00 H new ATOM 868 N SER A 60 -6.807 4.707 2.356 1.00 0.00 N ATOM 869 CA SER A 60 -5.713 5.449 2.960 1.00 0.00 C ATOM 870 C SER A 60 -4.390 4.719 2.720 1.00 0.00 C ATOM 871 O SER A 60 -4.203 3.597 3.186 1.00 0.00 O ATOM 872 CB SER A 60 -5.945 5.649 4.459 1.00 0.00 C ATOM 873 OG SER A 60 -7.083 4.928 4.924 1.00 0.00 O ATOM 0 H SER A 60 -6.956 3.775 2.743 1.00 0.00 H new ATOM 0 HA SER A 60 -5.667 6.433 2.493 1.00 0.00 H new ATOM 0 HB2 SER A 60 -5.061 5.325 5.009 1.00 0.00 H new ATOM 0 HB3 SER A 60 -6.079 6.711 4.667 1.00 0.00 H new ATOM 0 HG SER A 60 -7.196 5.080 5.885 1.00 0.00 H new ATOM 879 N PHE A 61 -3.506 5.386 1.992 1.00 0.00 N ATOM 880 CA PHE A 61 -2.206 4.815 1.684 1.00 0.00 C ATOM 881 C PHE A 61 -1.115 5.429 2.563 1.00 0.00 C ATOM 882 O PHE A 61 -0.965 6.645 2.664 1.00 0.00 O ATOM 883 CB PHE A 61 -1.909 5.143 0.219 1.00 0.00 C ATOM 884 CG PHE A 61 -3.052 4.800 -0.739 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.185 3.532 -1.212 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.934 5.763 -1.117 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.245 3.214 -2.102 1.00 0.00 C ATOM 888 CE2 PHE A 61 -4.994 5.445 -2.007 1.00 0.00 C ATOM 889 CZ PHE A 61 -5.128 4.177 -2.480 1.00 0.00 C ATOM 0 H PHE A 61 -3.665 6.317 1.606 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.219 3.740 1.866 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.684 6.206 0.134 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -1.015 4.602 -0.090 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.485 2.767 -0.911 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.829 6.770 -0.741 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.350 2.207 -2.479 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.694 6.210 -2.308 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.935 3.935 -3.155 1.00 0.00 H new ATOM 899 N TYR A 62 -0.346 4.548 3.207 1.00 0.00 N ATOM 900 CA TYR A 62 0.731 4.970 4.080 1.00 0.00 C ATOM 901 C TYR A 62 2.009 4.227 3.719 1.00 0.00 C ATOM 902 O TYR A 62 1.963 3.192 3.056 1.00 0.00 O ATOM 903 CB TYR A 62 0.341 4.702 5.531 1.00 0.00 C ATOM 904 CG TYR A 62 -1.018 5.246 5.900 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.288 6.612 5.756 1.00 0.00 C ATOM 906 CD2 TYR A 62 -2.008 4.384 6.387 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.549 7.117 6.099 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.269 4.888 6.730 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.539 6.255 6.586 1.00 0.00 C ATOM 910 OH TYR A 62 -4.766 6.746 6.920 1.00 0.00 O ATOM 0 H TYR A 62 -0.457 3.537 3.134 1.00 0.00 H new ATOM 0 HA TYR A 62 0.909 6.038 3.956 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.354 3.627 5.710 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.091 5.143 6.188 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.524 7.277 5.380 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.799 3.330 6.498 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.757 8.171 5.988 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -4.033 4.223 7.105 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.335 6.015 7.239 1.00 0.00 H new ATOM 920 N TYR A 63 3.153 4.757 4.157 1.00 0.00 N ATOM 921 CA TYR A 63 4.435 4.144 3.876 1.00 0.00 C ATOM 922 C TYR A 63 5.480 4.662 4.854 1.00 0.00 C ATOM 923 O TYR A 63 5.179 5.580 5.615 1.00 0.00 O ATOM 924 CB TYR A 63 4.841 4.451 2.438 1.00 0.00 C ATOM 925 CG TYR A 63 4.422 5.826 1.974 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.302 6.870 2.898 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.153 6.055 0.619 1.00 0.00 C ATOM 928 CE1 TYR A 63 3.913 8.144 2.468 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.764 7.329 0.189 1.00 0.00 C ATOM 930 CZ TYR A 63 3.644 8.374 1.114 1.00 0.00 C ATOM 931 OH TYR A 63 3.265 9.615 0.694 1.00 0.00 O ATOM 0 H TYR A 63 3.208 5.613 4.709 1.00 0.00 H new ATOM 0 HA TYR A 63 4.359 3.063 3.995 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.923 4.360 2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.402 3.704 1.777 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.510 6.693 3.943 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.246 5.249 -0.094 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.820 8.950 3.181 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.556 7.506 -0.856 1.00 0.00 H new ATOM 0 HH TYR A 63 3.119 9.602 -0.275 1.00 0.00 H new ATOM 941 N ASN A 64 6.668 4.077 4.818 1.00 0.00 N ATOM 942 CA ASN A 64 7.737 4.496 5.709 1.00 0.00 C ATOM 943 C ASN A 64 8.996 3.681 5.407 1.00 0.00 C ATOM 944 O ASN A 64 8.995 2.840 4.510 1.00 0.00 O ATOM 945 CB ASN A 64 7.359 4.258 7.172 1.00 0.00 C ATOM 946 CG ASN A 64 6.749 5.516 7.793 1.00 0.00 C ATOM 947 OD1 ASN A 64 5.653 5.507 8.329 1.00 0.00 O ATOM 948 ND2 ASN A 64 7.519 6.596 7.691 1.00 0.00 N ATOM 0 H ASN A 64 6.914 3.316 4.185 1.00 0.00 H new ATOM 0 HA ASN A 64 7.911 5.560 5.550 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.648 3.434 7.238 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.243 3.962 7.736 1.00 0.00 H new ATOM 0 HD21 ASN A 64 7.202 7.486 8.074 1.00 0.00 H new ATOM 0 HD22 ASN A 64 8.426 6.534 7.229 1.00 0.00 H new ATOM 955 N PHE A 65 10.040 3.960 6.174 1.00 0.00 N ATOM 956 CA PHE A 65 11.303 3.263 6.000 1.00 0.00 C ATOM 957 C PHE A 65 12.172 3.381 7.254 1.00 0.00 C ATOM 958 O PHE A 65 12.081 4.365 7.987 1.00 0.00 O ATOM 959 CB PHE A 65 12.026 3.933 4.829 1.00 0.00 C ATOM 960 CG PHE A 65 11.106 4.737 3.909 1.00 0.00 C ATOM 961 CD1 PHE A 65 10.475 4.123 2.872 1.00 0.00 C ATOM 962 CD2 PHE A 65 10.918 6.067 4.127 1.00 0.00 C ATOM 963 CE1 PHE A 65 9.621 4.870 2.017 1.00 0.00 C ATOM 964 CE2 PHE A 65 10.065 6.813 3.272 1.00 0.00 C ATOM 965 CZ PHE A 65 9.434 6.199 2.236 1.00 0.00 C ATOM 0 H PHE A 65 10.037 4.659 6.917 1.00 0.00 H new ATOM 0 HA PHE A 65 11.121 2.204 5.815 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.798 4.594 5.222 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.532 3.167 4.241 1.00 0.00 H new ATOM 0 HD1 PHE A 65 10.623 3.067 2.699 1.00 0.00 H new ATOM 0 HD2 PHE A 65 11.418 6.555 4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 65 9.121 4.383 1.193 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.917 7.869 3.445 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.784 6.767 1.587 1.00 0.00 H new ATOM 975 N TRP A 66 12.995 2.364 7.463 1.00 0.00 N ATOM 976 CA TRP A 66 13.879 2.341 8.616 1.00 0.00 C ATOM 977 C TRP A 66 14.887 1.208 8.416 1.00 0.00 C ATOM 978 O TRP A 66 15.739 0.972 9.272 1.00 0.00 O ATOM 979 CB TRP A 66 13.082 2.209 9.915 1.00 0.00 C ATOM 980 CG TRP A 66 12.414 0.845 10.100 1.00 0.00 C ATOM 981 CD1 TRP A 66 12.966 -0.288 10.557 1.00 0.00 C ATOM 982 CD2 TRP A 66 11.039 0.514 9.813 1.00 0.00 C ATOM 983 NE1 TRP A 66 12.050 -1.321 10.585 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.842 -0.817 10.118 1.00 0.00 C ATOM 985 CE3 TRP A 66 9.997 1.313 9.311 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.612 -1.467 9.956 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.774 0.649 9.155 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.559 -0.690 9.457 1.00 0.00 C ATOM 0 H TRP A 66 13.068 1.550 6.853 1.00 0.00 H new ATOM 0 HA TRP A 66 14.424 3.281 8.703 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.748 2.393 10.758 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.316 2.984 9.939 1.00 0.00 H new ATOM 0 HD1 TRP A 66 13.997 -0.381 10.864 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.227 -2.277 10.892 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.129 2.356 9.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.483 -2.511 10.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 7.939 1.218 8.773 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.584 -1.130 9.308 1.00 0.00 H new