USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 13 HIS : no HE2:sc= -0.014 K(o=-0.026,f=-0.91) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.0122 X(o=-0.026,f=-0.45) USER MOD Single : A 1 SER N :NH3+ -99:sc= 0.0235 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.8 K(o=-0.8,f=-1.5) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.151 K(o=-0.15,f=-1.5!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.344) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -9.938 4.059 8.616 1.00 10.00 N ATOM 2 CA SER A 1 -11.392 3.712 8.615 1.00 10.00 C ATOM 3 C SER A 1 -12.212 4.838 7.973 1.00 10.00 C ATOM 4 O SER A 1 -11.868 6.002 8.069 1.00 10.00 O ATOM 5 CB SER A 1 -11.768 3.552 10.090 1.00 10.00 C ATOM 6 OG SER A 1 -13.032 2.907 10.186 1.00 10.00 O ATOM 0 H1 SER A 1 -9.468 3.586 7.818 1.00 10.00 H new ATOM 0 H2 SER A 1 -9.827 5.089 8.522 1.00 10.00 H new ATOM 0 H3 SER A 1 -9.507 3.744 9.508 1.00 10.00 H new ATOM 0 HA SER A 1 -11.594 2.807 8.042 1.00 10.00 H new ATOM 0 HB2 SER A 1 -11.008 2.968 10.609 1.00 10.00 H new ATOM 0 HB3 SER A 1 -11.807 4.527 10.575 1.00 10.00 H new ATOM 0 HG SER A 1 -13.275 2.802 11.130 1.00 10.00 H new ATOM 14 N GLY A 2 -13.294 4.495 7.318 1.00 10.00 N ATOM 15 CA GLY A 2 -14.147 5.534 6.666 1.00 10.00 C ATOM 16 C GLY A 2 -15.548 4.967 6.427 1.00 10.00 C ATOM 17 O GLY A 2 -16.433 5.114 7.249 1.00 10.00 O ATOM 0 H GLY A 2 -13.623 3.536 7.207 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -14.205 6.421 7.297 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -13.702 5.844 5.720 1.00 10.00 H new ATOM 21 N ASN A 3 -15.754 4.312 5.309 1.00 10.00 N ATOM 22 CA ASN A 3 -17.100 3.723 5.013 1.00 10.00 C ATOM 23 C ASN A 3 -16.983 2.551 4.023 1.00 10.00 C ATOM 24 O ASN A 3 -17.616 1.527 4.195 1.00 10.00 O ATOM 25 CB ASN A 3 -17.941 4.869 4.420 1.00 10.00 C ATOM 26 CG ASN A 3 -17.251 5.467 3.187 1.00 10.00 C ATOM 27 OD1 ASN A 3 -17.431 4.990 2.084 1.00 10.00 O ATOM 28 ND2 ASN A 3 -16.471 6.506 3.326 1.00 10.00 N ATOM 0 H ASN A 3 -15.048 4.160 4.588 1.00 10.00 H new ATOM 0 HA ASN A 3 -17.563 3.317 5.912 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.928 4.498 4.146 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -18.089 5.644 5.172 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -16.015 6.914 2.510 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -16.318 6.909 4.251 1.00 10.00 H new ATOM 35 N TYR A 4 -16.184 2.689 2.990 1.00 10.00 N ATOM 36 CA TYR A 4 -16.036 1.578 1.999 1.00 10.00 C ATOM 37 C TYR A 4 -14.754 1.762 1.176 1.00 10.00 C ATOM 38 O TYR A 4 -13.836 0.971 1.266 1.00 10.00 O ATOM 39 CB TYR A 4 -17.275 1.675 1.101 1.00 10.00 C ATOM 40 CG TYR A 4 -17.188 0.643 0.000 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.371 -0.714 0.296 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.921 1.041 -1.315 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.288 -1.670 -0.723 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.838 0.085 -2.334 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.022 -1.270 -2.038 1.00 10.00 C ATOM 46 OH TYR A 4 -16.941 -2.213 -3.042 1.00 10.00 O ATOM 0 H TYR A 4 -15.630 3.522 2.792 1.00 10.00 H new ATOM 0 HA TYR A 4 -15.961 0.604 2.483 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.177 1.516 1.691 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.347 2.674 0.671 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -17.576 -1.023 1.310 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.779 2.087 -1.544 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -17.429 -2.716 -0.495 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.632 0.393 -3.348 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.752 -1.768 -3.894 1.00 10.00 H new ATOM 56 N VAL A 5 -14.689 2.798 0.372 1.00 10.00 N ATOM 57 CA VAL A 5 -13.469 3.030 -0.465 1.00 10.00 C ATOM 58 C VAL A 5 -12.246 3.255 0.428 1.00 10.00 C ATOM 59 O VAL A 5 -11.239 2.603 0.260 1.00 10.00 O ATOM 60 CB VAL A 5 -13.780 4.276 -1.302 1.00 10.00 C ATOM 61 CG1 VAL A 5 -12.487 4.849 -1.887 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.718 3.888 -2.445 1.00 10.00 C ATOM 0 H VAL A 5 -15.428 3.492 0.260 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.237 2.174 -1.099 1.00 10.00 H new ATOM 0 HB VAL A 5 -14.251 5.027 -0.668 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -12.717 5.734 -2.480 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -11.810 5.121 -1.077 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -12.012 4.101 -2.521 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.944 4.769 -3.045 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.237 3.136 -3.071 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -15.642 3.481 -2.035 1.00 10.00 H new ATOM 72 N LEU A 6 -12.328 4.156 1.380 1.00 10.00 N ATOM 73 CA LEU A 6 -11.156 4.389 2.286 1.00 10.00 C ATOM 74 C LEU A 6 -10.738 3.056 2.915 1.00 10.00 C ATOM 75 O LEU A 6 -9.567 2.747 3.024 1.00 10.00 O ATOM 76 CB LEU A 6 -11.649 5.369 3.356 1.00 10.00 C ATOM 77 CG LEU A 6 -10.459 6.159 3.913 1.00 10.00 C ATOM 78 CD1 LEU A 6 -10.917 7.566 4.306 1.00 10.00 C ATOM 79 CD2 LEU A 6 -9.901 5.443 5.147 1.00 10.00 C ATOM 0 H LEU A 6 -13.147 4.735 1.568 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.290 4.791 1.760 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.384 6.051 2.929 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.147 4.826 4.159 1.00 10.00 H new ATOM 0 HG LEU A 6 -9.683 6.228 3.150 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -10.070 8.127 4.702 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -11.313 8.078 3.429 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -11.694 7.496 5.067 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -9.055 6.005 5.542 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.677 5.372 5.909 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -9.573 4.441 4.869 1.00 10.00 H new ATOM 91 N ASP A 7 -11.702 2.252 3.296 1.00 10.00 N ATOM 92 CA ASP A 7 -11.388 0.916 3.883 1.00 10.00 C ATOM 93 C ASP A 7 -10.767 0.025 2.800 1.00 10.00 C ATOM 94 O ASP A 7 -9.844 -0.720 3.053 1.00 10.00 O ATOM 95 CB ASP A 7 -12.740 0.353 4.336 1.00 10.00 C ATOM 96 CG ASP A 7 -12.983 0.715 5.803 1.00 10.00 C ATOM 97 OD1 ASP A 7 -13.436 1.822 6.055 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.711 -0.119 6.648 1.00 10.00 O ATOM 0 H ASP A 7 -12.696 2.467 3.224 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.680 0.971 4.710 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.540 0.756 3.714 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.754 -0.730 4.211 1.00 10.00 H new ATOM 103 N LEU A 8 -11.271 0.116 1.589 1.00 10.00 N ATOM 104 CA LEU A 8 -10.721 -0.705 0.463 1.00 10.00 C ATOM 105 C LEU A 8 -9.352 -0.171 0.025 1.00 10.00 C ATOM 106 O LEU A 8 -8.493 -0.932 -0.375 1.00 10.00 O ATOM 107 CB LEU A 8 -11.739 -0.571 -0.674 1.00 10.00 C ATOM 108 CG LEU A 8 -12.346 -1.944 -0.965 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.747 -2.026 -0.354 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.437 -2.151 -2.480 1.00 10.00 C ATOM 0 H LEU A 8 -12.045 0.729 1.333 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.574 -1.745 0.755 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.522 0.135 -0.397 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.255 -0.176 -1.568 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.715 -2.718 -0.529 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -14.178 -3.005 -0.562 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.683 -1.880 0.724 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.379 -1.251 -0.788 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.870 -3.130 -2.688 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -13.067 -1.376 -2.916 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.439 -2.095 -2.915 1.00 10.00 H new ATOM 122 N ILE A 9 -9.139 1.129 0.107 1.00 10.00 N ATOM 123 CA ILE A 9 -7.809 1.711 -0.289 1.00 10.00 C ATOM 124 C ILE A 9 -6.673 0.920 0.380 1.00 10.00 C ATOM 125 O ILE A 9 -5.578 0.841 -0.142 1.00 10.00 O ATOM 126 CB ILE A 9 -7.830 3.167 0.208 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.689 4.019 -0.735 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.403 3.731 0.233 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.901 5.409 -0.127 1.00 10.00 C ATOM 0 H ILE A 9 -9.827 1.809 0.430 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.642 1.664 -1.365 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.249 3.192 1.214 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.202 4.107 -1.706 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.651 3.535 -0.903 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.425 4.762 0.586 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.787 3.132 0.903 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.982 3.701 -0.772 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.512 6.011 -0.800 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -9.407 5.313 0.834 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.936 5.894 0.018 1.00 10.00 H new ATOM 141 N TYR A 10 -6.939 0.320 1.518 1.00 10.00 N ATOM 142 CA TYR A 10 -5.892 -0.493 2.214 1.00 10.00 C ATOM 143 C TYR A 10 -5.357 -1.568 1.250 1.00 10.00 C ATOM 144 O TYR A 10 -4.169 -1.830 1.196 1.00 10.00 O ATOM 145 CB TYR A 10 -6.611 -1.110 3.437 1.00 10.00 C ATOM 146 CG TYR A 10 -6.851 -2.599 3.253 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.027 -3.056 2.639 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.896 -3.520 3.701 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.244 -4.431 2.476 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.115 -4.893 3.536 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.287 -5.348 2.924 1.00 10.00 C ATOM 152 OH TYR A 10 -7.501 -6.702 2.764 1.00 10.00 O ATOM 0 H TYR A 10 -7.840 0.360 1.995 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.029 0.092 2.531 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.012 -0.945 4.333 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.564 -0.604 3.593 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.765 -2.348 2.292 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -4.990 -3.171 4.174 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -9.150 -4.783 2.005 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.377 -5.602 3.882 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.739 -7.199 3.128 1.00 10.00 H new ATOM 162 N SER A 11 -6.230 -2.164 0.471 1.00 10.00 N ATOM 163 CA SER A 11 -5.791 -3.197 -0.517 1.00 10.00 C ATOM 164 C SER A 11 -5.066 -2.504 -1.677 1.00 10.00 C ATOM 165 O SER A 11 -4.119 -3.026 -2.233 1.00 10.00 O ATOM 166 CB SER A 11 -7.083 -3.865 -0.997 1.00 10.00 C ATOM 167 OG SER A 11 -6.763 -4.999 -1.798 1.00 10.00 O ATOM 0 H SER A 11 -7.233 -1.977 0.479 1.00 10.00 H new ATOM 0 HA SER A 11 -5.103 -3.929 -0.093 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.687 -4.169 -0.142 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.679 -3.157 -1.572 1.00 10.00 H new ATOM 0 HG SER A 11 -7.590 -5.427 -2.104 1.00 10.00 H new ATOM 173 N LEU A 12 -5.497 -1.316 -2.026 1.00 10.00 N ATOM 174 CA LEU A 12 -4.831 -0.562 -3.130 1.00 10.00 C ATOM 175 C LEU A 12 -3.455 -0.061 -2.670 1.00 10.00 C ATOM 176 O LEU A 12 -2.570 0.167 -3.469 1.00 10.00 O ATOM 177 CB LEU A 12 -5.762 0.623 -3.425 1.00 10.00 C ATOM 178 CG LEU A 12 -6.486 0.401 -4.755 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.419 1.582 -5.030 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.463 0.290 -5.890 1.00 10.00 C ATOM 0 H LEU A 12 -6.285 -0.836 -1.591 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.669 -1.181 -4.013 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.489 0.734 -2.620 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.186 1.548 -3.465 1.00 10.00 H new ATOM 0 HG LEU A 12 -7.065 -0.521 -4.699 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -7.935 1.425 -5.977 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -8.151 1.662 -4.227 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.836 2.502 -5.083 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.983 0.132 -6.835 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -4.880 1.210 -5.946 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.796 -0.551 -5.698 1.00 10.00 H new ATOM 192 N HIS A 13 -3.275 0.113 -1.384 1.00 10.00 N ATOM 193 CA HIS A 13 -1.963 0.600 -0.862 1.00 10.00 C ATOM 194 C HIS A 13 -1.006 -0.572 -0.605 1.00 10.00 C ATOM 195 O HIS A 13 0.194 -0.436 -0.748 1.00 10.00 O ATOM 196 CB HIS A 13 -2.295 1.317 0.450 1.00 10.00 C ATOM 197 CG HIS A 13 -1.283 2.403 0.689 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.146 2.198 1.451 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.223 3.710 0.270 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.544 3.353 1.469 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.068 4.307 0.765 1.00 10.00 N ATOM 0 H HIS A 13 -3.984 -0.062 -0.672 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.465 1.257 -1.575 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.298 1.742 0.403 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.288 0.608 1.278 1.00 10.00 H new ATOM 0 HD1 HIS A 13 0.120 1.329 1.915 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.960 4.199 -0.349 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.480 3.491 1.990 1.00 10.00 H new ATOM 209 N LYS A 14 -1.520 -1.722 -0.230 1.00 10.00 N ATOM 210 CA LYS A 14 -0.622 -2.892 0.031 1.00 10.00 C ATOM 211 C LYS A 14 0.088 -3.322 -1.262 1.00 10.00 C ATOM 212 O LYS A 14 1.180 -3.851 -1.226 1.00 10.00 O ATOM 213 CB LYS A 14 -1.532 -4.005 0.583 1.00 10.00 C ATOM 214 CG LYS A 14 -2.271 -4.722 -0.556 1.00 10.00 C ATOM 215 CD LYS A 14 -1.525 -6.009 -0.925 1.00 10.00 C ATOM 216 CE LYS A 14 -1.978 -7.152 -0.007 1.00 10.00 C ATOM 217 NZ LYS A 14 -1.412 -8.393 -0.617 1.00 10.00 N ATOM 0 H LYS A 14 -2.515 -1.899 -0.095 1.00 10.00 H new ATOM 0 HA LYS A 14 0.167 -2.652 0.743 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -0.935 -4.724 1.144 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.254 -3.578 1.279 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.291 -4.956 -0.250 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.341 -4.068 -1.426 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.719 -6.267 -1.966 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.450 -5.857 -0.829 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -1.610 -7.010 1.009 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -3.065 -7.203 0.051 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -1.682 -9.217 -0.042 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.785 -8.507 -1.581 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -0.375 -8.320 -0.653 1.00 10.00 H new ATOM 231 N GLN A 15 -0.513 -3.077 -2.403 1.00 10.00 N ATOM 232 CA GLN A 15 0.151 -3.454 -3.692 1.00 10.00 C ATOM 233 C GLN A 15 1.274 -2.454 -4.010 1.00 10.00 C ATOM 234 O GLN A 15 2.139 -2.713 -4.827 1.00 10.00 O ATOM 235 CB GLN A 15 -0.952 -3.422 -4.760 1.00 10.00 C ATOM 236 CG GLN A 15 -1.439 -1.985 -4.984 1.00 10.00 C ATOM 237 CD GLN A 15 -1.303 -1.625 -6.465 1.00 10.00 C ATOM 238 OE1 GLN A 15 -0.292 -1.094 -6.882 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.282 -1.892 -7.285 1.00 10.00 N ATOM 0 H GLN A 15 -1.428 -2.636 -2.497 1.00 10.00 H new ATOM 0 HA GLN A 15 0.612 -4.441 -3.647 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.573 -3.834 -5.695 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -1.786 -4.051 -4.449 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -2.478 -1.889 -4.669 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.856 -1.293 -4.376 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -3.131 -2.337 -6.937 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.198 -1.655 -8.274 1.00 10.00 H new ATOM 248 N ILE A 16 1.274 -1.325 -3.345 1.00 10.00 N ATOM 249 CA ILE A 16 2.341 -0.303 -3.559 1.00 10.00 C ATOM 250 C ILE A 16 3.394 -0.452 -2.454 1.00 10.00 C ATOM 251 O ILE A 16 4.574 -0.251 -2.669 1.00 10.00 O ATOM 252 CB ILE A 16 1.623 1.051 -3.452 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.651 1.212 -4.625 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.647 2.189 -3.482 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.489 2.148 -4.220 1.00 10.00 C ATOM 0 H ILE A 16 0.570 -1.066 -2.654 1.00 10.00 H new ATOM 0 HA ILE A 16 2.850 -0.405 -4.518 1.00 10.00 H new ATOM 0 HB ILE A 16 1.072 1.087 -2.512 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.175 1.614 -5.492 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.252 0.240 -4.916 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.130 3.146 -3.406 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.336 2.081 -2.644 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.205 2.152 -4.418 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.180 2.262 -5.055 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.019 1.727 -3.365 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.081 3.122 -3.951 1.00 10.00 H new ATOM 267 N ASN A 17 2.959 -0.814 -1.273 1.00 10.00 N ATOM 268 CA ASN A 17 3.901 -0.997 -0.127 1.00 10.00 C ATOM 269 C ASN A 17 4.808 -2.211 -0.367 1.00 10.00 C ATOM 270 O ASN A 17 5.957 -2.213 0.028 1.00 10.00 O ATOM 271 CB ASN A 17 3.001 -1.227 1.092 1.00 10.00 C ATOM 272 CG ASN A 17 3.133 -0.045 2.055 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.420 0.929 1.936 1.00 10.00 O ATOM 274 ND2 ASN A 17 4.025 -0.087 3.006 1.00 10.00 N ATOM 0 H ASN A 17 1.979 -0.993 -1.052 1.00 10.00 H new ATOM 0 HA ASN A 17 4.558 -0.138 0.007 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.964 -1.338 0.776 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.282 -2.152 1.595 1.00 10.00 H new ATOM 0 HD21 ASN A 17 4.122 0.699 3.649 1.00 10.00 H new ATOM 0 HD22 ASN A 17 4.625 -0.906 3.107 1.00 10.00 H new ATOM 281 N ARG A 18 4.305 -3.238 -1.015 1.00 10.00 N ATOM 282 CA ARG A 18 5.149 -4.447 -1.285 1.00 10.00 C ATOM 283 C ARG A 18 6.369 -4.062 -2.142 1.00 10.00 C ATOM 284 O ARG A 18 7.460 -4.565 -1.945 1.00 10.00 O ATOM 285 CB ARG A 18 4.232 -5.430 -2.030 1.00 10.00 C ATOM 286 CG ARG A 18 3.892 -4.890 -3.425 1.00 10.00 C ATOM 287 CD ARG A 18 2.771 -5.729 -4.042 1.00 10.00 C ATOM 288 NE ARG A 18 3.427 -6.526 -5.118 1.00 10.00 N ATOM 289 CZ ARG A 18 3.007 -7.733 -5.383 1.00 10.00 C ATOM 290 NH1 ARG A 18 3.335 -8.725 -4.596 1.00 10.00 N ATOM 291 NH2 ARG A 18 2.256 -7.945 -6.432 1.00 10.00 N ATOM 0 H ARG A 18 3.349 -3.290 -1.367 1.00 10.00 H new ATOM 0 HA ARG A 18 5.540 -4.890 -0.369 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.722 -6.400 -2.118 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.316 -5.586 -1.460 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.584 -3.847 -3.357 1.00 10.00 H new ATOM 0 HG3 ARG A 18 4.775 -4.920 -4.063 1.00 10.00 H new ATOM 0 HD2 ARG A 18 2.309 -6.377 -3.298 1.00 10.00 H new ATOM 0 HD3 ARG A 18 1.982 -5.095 -4.447 1.00 10.00 H new ATOM 0 HE ARG A 18 4.203 -6.128 -5.647 1.00 10.00 H new ATOM 0 HH11 ARG A 18 3.918 -8.555 -3.777 1.00 10.00 H new ATOM 0 HH12 ARG A 18 3.008 -9.669 -4.802 1.00 10.00 H new ATOM 0 HH21 ARG A 18 2.000 -7.168 -7.041 1.00 10.00 H new ATOM 0 HH22 ARG A 18 1.927 -8.887 -6.641 1.00 10.00 H new ATOM 305 N GLY A 19 6.190 -3.157 -3.077 1.00 10.00 N ATOM 306 CA GLY A 19 7.329 -2.718 -3.936 1.00 10.00 C ATOM 307 C GLY A 19 8.089 -1.585 -3.236 1.00 10.00 C ATOM 308 O GLY A 19 9.271 -1.402 -3.447 1.00 10.00 O ATOM 0 H GLY A 19 5.299 -2.704 -3.280 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.999 -3.556 -4.127 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.959 -2.379 -4.904 1.00 10.00 H new ATOM 312 N LEU A 20 7.419 -0.825 -2.402 1.00 10.00 N ATOM 313 CA LEU A 20 8.101 0.293 -1.682 1.00 10.00 C ATOM 314 C LEU A 20 8.964 -0.259 -0.540 1.00 10.00 C ATOM 315 O LEU A 20 10.047 0.228 -0.278 1.00 10.00 O ATOM 316 CB LEU A 20 6.958 1.162 -1.138 1.00 10.00 C ATOM 317 CG LEU A 20 7.504 2.212 -0.163 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.511 3.116 -0.881 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.346 3.061 0.367 1.00 10.00 C ATOM 0 H LEU A 20 6.427 -0.933 -2.190 1.00 10.00 H new ATOM 0 HA LEU A 20 8.770 0.861 -2.329 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.443 1.655 -1.963 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.224 0.534 -0.633 1.00 10.00 H new ATOM 0 HG LEU A 20 8.002 1.709 0.666 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.895 3.860 -0.183 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.337 2.513 -1.259 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.019 3.620 -1.713 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.731 3.809 1.061 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.850 3.560 -0.466 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.632 2.420 0.884 1.00 10.00 H new ATOM 331 N LYS A 21 8.482 -1.269 0.137 1.00 10.00 N ATOM 332 CA LYS A 21 9.252 -1.869 1.274 1.00 10.00 C ATOM 333 C LYS A 21 10.584 -2.456 0.789 1.00 10.00 C ATOM 334 O LYS A 21 11.624 -2.207 1.370 1.00 10.00 O ATOM 335 CB LYS A 21 8.344 -2.974 1.827 1.00 10.00 C ATOM 336 CG LYS A 21 9.004 -3.629 3.046 1.00 10.00 C ATOM 337 CD LYS A 21 9.214 -5.123 2.775 1.00 10.00 C ATOM 338 CE LYS A 21 8.314 -5.946 3.703 1.00 10.00 C ATOM 339 NZ LYS A 21 9.008 -7.257 3.860 1.00 10.00 N ATOM 0 H LYS A 21 7.581 -1.709 -0.049 1.00 10.00 H new ATOM 0 HA LYS A 21 9.504 -1.125 2.030 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.377 -2.556 2.107 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.157 -3.723 1.057 1.00 10.00 H new ATOM 0 HG2 LYS A 21 9.960 -3.149 3.257 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.378 -3.493 3.928 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.984 -5.350 1.734 1.00 10.00 H new ATOM 0 HD3 LYS A 21 10.259 -5.389 2.936 1.00 10.00 H new ATOM 0 HE2 LYS A 21 8.184 -5.452 4.666 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.320 -6.075 3.274 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.449 -7.873 4.484 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 9.111 -7.709 2.929 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 9.948 -7.104 4.277 1.00 10.00 H new ATOM 353 N LYS A 22 10.559 -3.233 -0.264 1.00 10.00 N ATOM 354 CA LYS A 22 11.828 -3.842 -0.782 1.00 10.00 C ATOM 355 C LYS A 22 12.800 -2.757 -1.274 1.00 10.00 C ATOM 356 O LYS A 22 13.995 -2.961 -1.295 1.00 10.00 O ATOM 357 CB LYS A 22 11.411 -4.774 -1.929 1.00 10.00 C ATOM 358 CG LYS A 22 10.872 -3.960 -3.112 1.00 10.00 C ATOM 359 CD LYS A 22 11.936 -3.881 -4.212 1.00 10.00 C ATOM 360 CE LYS A 22 11.258 -3.948 -5.585 1.00 10.00 C ATOM 361 NZ LYS A 22 12.320 -3.581 -6.568 1.00 10.00 N ATOM 0 H LYS A 22 9.718 -3.473 -0.789 1.00 10.00 H new ATOM 0 HA LYS A 22 12.354 -4.389 0.000 1.00 10.00 H new ATOM 0 HB2 LYS A 22 12.265 -5.371 -2.249 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.648 -5.470 -1.581 1.00 10.00 H new ATOM 0 HG2 LYS A 22 9.966 -4.423 -3.502 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.601 -2.957 -2.782 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.502 -2.954 -4.119 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.646 -4.701 -4.105 1.00 10.00 H new ATOM 0 HE2 LYS A 22 10.868 -4.946 -5.782 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.415 -3.259 -5.641 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 11.903 -3.016 -7.335 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 13.058 -3.025 -6.090 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.740 -4.446 -6.964 1.00 10.00 H new ATOM 375 N ILE A 23 12.301 -1.605 -1.652 1.00 10.00 N ATOM 376 CA ILE A 23 13.210 -0.511 -2.121 1.00 10.00 C ATOM 377 C ILE A 23 13.886 0.143 -0.911 1.00 10.00 C ATOM 378 O ILE A 23 15.078 0.385 -0.910 1.00 10.00 O ATOM 379 CB ILE A 23 12.310 0.487 -2.864 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.916 -0.094 -4.232 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.054 1.813 -3.069 1.00 10.00 C ATOM 382 CD1 ILE A 23 13.163 -0.284 -5.103 1.00 10.00 C ATOM 0 H ILE A 23 11.307 -1.375 -1.656 1.00 10.00 H new ATOM 0 HA ILE A 23 14.003 -0.876 -2.774 1.00 10.00 H new ATOM 0 HB ILE A 23 11.414 0.667 -2.271 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.408 -1.049 -4.097 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.213 0.574 -4.730 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.408 2.515 -3.597 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.328 2.230 -2.100 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.955 1.637 -3.656 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.872 -0.696 -6.069 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.653 0.678 -5.251 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.851 -0.970 -4.609 1.00 10.00 H new ATOM 394 N VAL A 24 13.133 0.407 0.125 1.00 10.00 N ATOM 395 CA VAL A 24 13.727 1.022 1.353 1.00 10.00 C ATOM 396 C VAL A 24 14.604 -0.015 2.065 1.00 10.00 C ATOM 397 O VAL A 24 15.648 0.301 2.602 1.00 10.00 O ATOM 398 CB VAL A 24 12.532 1.426 2.229 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.033 1.975 3.567 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.715 2.509 1.516 1.00 10.00 C ATOM 0 H VAL A 24 12.131 0.224 0.175 1.00 10.00 H new ATOM 0 HA VAL A 24 14.357 1.883 1.129 1.00 10.00 H new ATOM 0 HB VAL A 24 11.907 0.550 2.405 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.182 2.260 4.185 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.613 1.208 4.080 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.661 2.848 3.390 1.00 10.00 H new ATOM 0 HG21 VAL A 24 10.867 2.795 2.139 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.344 3.381 1.337 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.352 2.123 0.564 1.00 10.00 H new ATOM 410 N LEU A 25 14.184 -1.254 2.051 1.00 10.00 N ATOM 411 CA LEU A 25 14.980 -2.337 2.703 1.00 10.00 C ATOM 412 C LEU A 25 16.201 -2.679 1.834 1.00 10.00 C ATOM 413 O LEU A 25 17.287 -2.892 2.336 1.00 10.00 O ATOM 414 CB LEU A 25 14.016 -3.530 2.797 1.00 10.00 C ATOM 415 CG LEU A 25 14.780 -4.809 3.154 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.405 -4.671 4.546 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.813 -5.996 3.147 1.00 10.00 C ATOM 0 H LEU A 25 13.317 -1.564 1.612 1.00 10.00 H new ATOM 0 HA LEU A 25 15.361 -2.052 3.683 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.255 -3.331 3.551 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.497 -3.662 1.847 1.00 10.00 H new ATOM 0 HG LEU A 25 15.570 -4.973 2.421 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.947 -5.584 4.794 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.094 -3.827 4.553 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.619 -4.504 5.283 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.354 -6.908 3.401 1.00 10.00 H new ATOM 0 HD22 LEU A 25 13.024 -5.827 3.879 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.372 -6.100 2.156 1.00 10.00 H new ATOM 429 N GLY A 26 16.024 -2.726 0.535 1.00 10.00 N ATOM 430 CA GLY A 26 17.163 -3.047 -0.374 1.00 10.00 C ATOM 431 C GLY A 26 17.128 -2.111 -1.586 1.00 10.00 C ATOM 432 O GLY A 26 16.526 -2.417 -2.600 1.00 10.00 O ATOM 0 H GLY A 26 15.135 -2.555 0.066 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.108 -2.937 0.157 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.100 -4.085 -0.701 1.00 10.00 H new ATOM 436 N TRP A 27 17.769 -0.970 -1.490 1.00 10.00 N ATOM 437 CA TRP A 27 17.776 -0.007 -2.636 1.00 10.00 C ATOM 438 C TRP A 27 18.515 -0.611 -3.837 1.00 10.00 C ATOM 439 O TRP A 27 19.620 -1.109 -3.710 1.00 10.00 O ATOM 440 CB TRP A 27 18.518 1.231 -2.119 1.00 10.00 C ATOM 441 CG TRP A 27 18.360 2.353 -3.097 1.00 10.00 C ATOM 442 CD1 TRP A 27 19.234 2.649 -4.086 1.00 10.00 C ATOM 443 CD2 TRP A 27 17.281 3.326 -3.198 1.00 10.00 C ATOM 444 NE1 TRP A 27 18.761 3.744 -4.788 1.00 10.00 N ATOM 445 CE2 TRP A 27 17.560 4.197 -4.278 1.00 10.00 C ATOM 446 CE3 TRP A 27 16.099 3.536 -2.465 1.00 10.00 C ATOM 447 CZ2 TRP A 27 16.696 5.239 -4.619 1.00 10.00 C ATOM 448 CZ3 TRP A 27 15.228 4.585 -2.805 1.00 10.00 C ATOM 449 CH2 TRP A 27 15.526 5.433 -3.880 1.00 10.00 C ATOM 0 H TRP A 27 18.288 -0.664 -0.667 1.00 10.00 H new ATOM 0 HA TRP A 27 16.767 0.234 -2.972 1.00 10.00 H new ATOM 0 HB2 TRP A 27 18.124 1.524 -1.146 1.00 10.00 H new ATOM 0 HB3 TRP A 27 19.575 1.003 -1.979 1.00 10.00 H new ATOM 0 HD1 TRP A 27 20.151 2.118 -4.294 1.00 10.00 H new ATOM 0 HE1 TRP A 27 19.240 4.165 -5.584 1.00 10.00 H new ATOM 0 HE3 TRP A 27 15.859 2.887 -1.636 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 16.930 5.891 -5.448 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 14.324 4.738 -2.235 1.00 10.00 H new ATOM 0 HH2 TRP A 27 14.852 6.236 -4.137 1.00 10.00 H new ATOM 460 N ALA A 28 17.913 -0.567 -5.000 1.00 10.00 N ATOM 461 CA ALA A 28 18.573 -1.134 -6.216 1.00 10.00 C ATOM 462 C ALA A 28 18.457 -0.153 -7.391 1.00 10.00 C ATOM 463 O ALA A 28 19.482 0.163 -7.972 1.00 10.00 O ATOM 464 CB ALA A 28 17.811 -2.428 -6.514 1.00 10.00 C ATOM 465 OXT ALA A 28 17.348 0.264 -7.688 1.00 10.00 O ATOM 0 H ALA A 28 16.991 -0.162 -5.160 1.00 10.00 H new ATOM 0 HA ALA A 28 19.637 -1.315 -6.062 1.00 10.00 H new ATOM 0 HB1 ALA A 28 18.237 -2.906 -7.396 1.00 10.00 H new ATOM 0 HB2 ALA A 28 17.892 -3.102 -5.661 1.00 10.00 H new ATOM 0 HB3 ALA A 28 16.761 -2.198 -6.697 1.00 10.00 H new TER 471 ALA A 28