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= 0.628 K(o=1.2,f=-4.3!) USER MOD Set 1.2: A 17 ASN : amide:sc= 0.532 K(o=1.2,f=0.18) USER MOD Single : A 1 SER N :NH3+ 161:sc= 0.0417 (180deg=0.000162) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0272 USER MOD Single : A 3 ASN : amide:sc= -0.839 K(o=-0.84,f=-1.7!) 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+ -125:sc= 0 (180deg=-0.128) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.169 10.158 5.190 1.00 10.00 N ATOM 2 CA SER A 1 -14.892 9.806 5.884 1.00 10.00 C ATOM 3 C SER A 1 -14.659 8.290 5.832 1.00 10.00 C ATOM 4 O SER A 1 -13.726 7.825 5.206 1.00 10.00 O ATOM 5 CB SER A 1 -15.074 10.279 7.329 1.00 10.00 C ATOM 6 OG SER A 1 -15.284 11.685 7.340 1.00 10.00 O ATOM 0 H1 SER A 1 -16.482 11.101 5.496 1.00 10.00 H new ATOM 0 H2 SER A 1 -16.016 10.161 4.161 1.00 10.00 H new ATOM 0 H3 SER A 1 -16.899 9.457 5.429 1.00 10.00 H new ATOM 0 HA SER A 1 -14.027 10.274 5.414 1.00 10.00 H new ATOM 0 HB2 SER A 1 -15.922 9.769 7.787 1.00 10.00 H new ATOM 0 HB3 SER A 1 -14.194 10.027 7.920 1.00 10.00 H new ATOM 0 HG SER A 1 -15.403 11.991 8.263 1.00 10.00 H new ATOM 14 N GLY A 2 -15.500 7.518 6.480 1.00 10.00 N ATOM 15 CA GLY A 2 -15.328 6.034 6.466 1.00 10.00 C ATOM 16 C GLY A 2 -15.713 5.486 5.090 1.00 10.00 C ATOM 17 O GLY A 2 -14.861 5.120 4.302 1.00 10.00 O ATOM 0 H GLY A 2 -16.299 7.855 7.018 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -14.294 5.775 6.695 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -15.949 5.578 7.237 1.00 10.00 H new ATOM 21 N ASN A 3 -16.995 5.430 4.797 1.00 10.00 N ATOM 22 CA ASN A 3 -17.460 4.905 3.469 1.00 10.00 C ATOM 23 C ASN A 3 -16.904 3.491 3.224 1.00 10.00 C ATOM 24 O ASN A 3 -16.588 2.773 4.155 1.00 10.00 O ATOM 25 CB ASN A 3 -16.924 5.905 2.431 1.00 10.00 C ATOM 26 CG ASN A 3 -17.879 5.979 1.231 1.00 10.00 C ATOM 27 OD1 ASN A 3 -19.080 5.873 1.385 1.00 10.00 O ATOM 28 ND2 ASN A 3 -17.390 6.160 0.034 1.00 10.00 N ATOM 0 H ASN A 3 -17.742 5.727 5.425 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.545 4.819 3.416 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -16.819 6.891 2.884 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -15.932 5.600 2.098 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -18.016 6.212 -0.770 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -16.382 6.249 -0.097 1.00 10.00 H new ATOM 35 N TYR A 4 -16.785 3.083 1.982 1.00 10.00 N ATOM 36 CA TYR A 4 -16.253 1.716 1.684 1.00 10.00 C ATOM 37 C TYR A 4 -14.938 1.797 0.886 1.00 10.00 C ATOM 38 O TYR A 4 -14.058 0.975 1.056 1.00 10.00 O ATOM 39 CB TYR A 4 -17.358 1.018 0.868 1.00 10.00 C ATOM 40 CG TYR A 4 -17.454 1.616 -0.521 1.00 10.00 C ATOM 41 CD1 TYR A 4 -18.271 2.730 -0.752 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.723 1.056 -1.576 1.00 10.00 C ATOM 43 CE1 TYR A 4 -18.355 3.284 -2.034 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.808 1.609 -2.858 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.624 2.723 -3.087 1.00 10.00 C ATOM 46 OH TYR A 4 -17.705 3.271 -4.350 1.00 10.00 O ATOM 0 H TYR A 4 -17.033 3.638 1.163 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.018 1.165 2.595 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.146 -0.049 0.797 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.315 1.119 1.380 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -18.837 3.162 0.060 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.093 0.197 -1.400 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -18.984 4.144 -2.211 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.244 1.176 -3.671 1.00 10.00 H new ATOM 0 HH TYR A 4 -17.135 2.763 -4.964 1.00 10.00 H new ATOM 56 N VAL A 5 -14.799 2.774 0.016 1.00 10.00 N ATOM 57 CA VAL A 5 -13.543 2.892 -0.793 1.00 10.00 C ATOM 58 C VAL A 5 -12.346 3.250 0.106 1.00 10.00 C ATOM 59 O VAL A 5 -11.250 2.770 -0.106 1.00 10.00 O ATOM 60 CB VAL A 5 -13.823 3.995 -1.829 1.00 10.00 C ATOM 61 CG1 VAL A 5 -13.856 5.372 -1.155 1.00 10.00 C ATOM 62 CG2 VAL A 5 -12.725 3.982 -2.899 1.00 10.00 C ATOM 0 H VAL A 5 -15.500 3.492 -0.167 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.281 1.952 -1.279 1.00 10.00 H new ATOM 0 HB VAL A 5 -14.793 3.804 -2.288 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.055 6.139 -1.904 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.642 5.389 -0.400 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -12.894 5.568 -0.681 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -12.923 4.763 -3.633 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -11.758 4.162 -2.430 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.713 3.012 -3.396 1.00 10.00 H new ATOM 72 N LEU A 6 -12.549 4.070 1.113 1.00 10.00 N ATOM 73 CA LEU A 6 -11.417 4.435 2.027 1.00 10.00 C ATOM 74 C LEU A 6 -10.863 3.167 2.682 1.00 10.00 C ATOM 75 O LEU A 6 -9.665 2.992 2.802 1.00 10.00 O ATOM 76 CB LEU A 6 -12.025 5.371 3.082 1.00 10.00 C ATOM 77 CG LEU A 6 -11.066 6.531 3.387 1.00 10.00 C ATOM 78 CD1 LEU A 6 -9.707 5.983 3.830 1.00 10.00 C ATOM 79 CD2 LEU A 6 -10.885 7.395 2.134 1.00 10.00 C ATOM 0 H LEU A 6 -13.445 4.500 1.340 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.594 4.917 1.500 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.977 5.763 2.724 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.233 4.813 3.995 1.00 10.00 H new ATOM 0 HG LEU A 6 -11.487 7.138 4.189 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -9.033 6.812 4.044 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -9.834 5.377 4.727 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -9.285 5.369 3.034 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.204 8.217 2.354 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.472 6.787 1.329 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -11.851 7.796 1.826 1.00 10.00 H new ATOM 91 N ASP A 7 -11.731 2.271 3.080 1.00 10.00 N ATOM 92 CA ASP A 7 -11.261 0.998 3.697 1.00 10.00 C ATOM 93 C ASP A 7 -10.558 0.158 2.628 1.00 10.00 C ATOM 94 O ASP A 7 -9.538 -0.444 2.877 1.00 10.00 O ATOM 95 CB ASP A 7 -12.530 0.294 4.191 1.00 10.00 C ATOM 96 CG ASP A 7 -12.341 -0.134 5.648 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.729 -1.166 5.868 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.812 0.580 6.518 1.00 10.00 O ATOM 0 H ASP A 7 -12.743 2.368 3.003 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.555 1.157 4.512 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.387 0.963 4.105 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.741 -0.576 3.570 1.00 10.00 H new ATOM 103 N LEU A 8 -11.101 0.130 1.433 1.00 10.00 N ATOM 104 CA LEU A 8 -10.473 -0.660 0.325 1.00 10.00 C ATOM 105 C LEU A 8 -9.094 -0.097 -0.040 1.00 10.00 C ATOM 106 O LEU A 8 -8.217 -0.832 -0.457 1.00 10.00 O ATOM 107 CB LEU A 8 -11.436 -0.533 -0.856 1.00 10.00 C ATOM 108 CG LEU A 8 -11.980 -1.920 -1.206 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.428 -2.039 -0.725 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.928 -2.123 -2.723 1.00 10.00 C ATOM 0 H LEU A 8 -11.956 0.623 1.177 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.314 -1.699 0.613 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.255 0.140 -0.603 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.923 -0.102 -1.716 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.372 -2.681 -0.717 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.814 -3.027 -0.975 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.465 -1.897 0.355 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.037 -1.278 -1.212 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.316 -3.111 -2.971 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.535 -1.361 -3.213 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.897 -2.041 -3.066 1.00 10.00 H new ATOM 122 N ILE A 9 -8.887 1.193 0.128 1.00 10.00 N ATOM 123 CA ILE A 9 -7.548 1.792 -0.191 1.00 10.00 C ATOM 124 C ILE A 9 -6.446 0.989 0.516 1.00 10.00 C ATOM 125 O ILE A 9 -5.335 0.893 0.035 1.00 10.00 O ATOM 126 CB ILE A 9 -7.601 3.235 0.334 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.462 4.088 -0.604 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.187 3.823 0.394 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.759 5.437 0.054 1.00 10.00 C ATOM 0 H ILE A 9 -9.585 1.853 0.471 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.328 1.774 -1.258 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.033 3.234 1.335 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -7.944 4.240 -1.551 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.394 3.570 -0.830 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.234 4.846 0.767 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.571 3.221 1.062 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.749 3.821 -0.604 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.371 6.041 -0.615 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -9.295 5.275 0.989 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.823 5.957 0.257 1.00 10.00 H new ATOM 141 N TYR A 10 -6.763 0.398 1.645 1.00 10.00 N ATOM 142 CA TYR A 10 -5.752 -0.428 2.380 1.00 10.00 C ATOM 143 C TYR A 10 -5.188 -1.509 1.438 1.00 10.00 C ATOM 144 O TYR A 10 -3.989 -1.691 1.345 1.00 10.00 O ATOM 145 CB TYR A 10 -6.520 -1.042 3.580 1.00 10.00 C ATOM 146 CG TYR A 10 -6.739 -2.532 3.387 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.690 -3.430 3.625 1.00 10.00 C ATOM 148 CD2 TYR A 10 -7.985 -3.015 2.960 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.885 -4.801 3.435 1.00 10.00 C ATOM 150 CE2 TYR A 10 -8.179 -4.387 2.773 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.128 -5.280 3.009 1.00 10.00 C ATOM 152 OH TYR A 10 -7.317 -6.633 2.818 1.00 10.00 O ATOM 0 H TYR A 10 -7.680 0.453 2.089 1.00 10.00 H new ATOM 0 HA TYR A 10 -4.898 0.152 2.729 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -5.961 -0.870 4.500 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.482 -0.542 3.694 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -4.730 -3.062 3.956 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -8.796 -2.326 2.775 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -5.075 -5.491 3.617 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -9.140 -4.757 2.447 1.00 10.00 H new ATOM 0 HH TYR A 10 -8.237 -6.796 2.523 1.00 10.00 H new ATOM 162 N SER A 11 -6.046 -2.206 0.727 1.00 10.00 N ATOM 163 CA SER A 11 -5.567 -3.259 -0.224 1.00 10.00 C ATOM 164 C SER A 11 -4.814 -2.586 -1.375 1.00 10.00 C ATOM 165 O SER A 11 -3.779 -3.054 -1.812 1.00 10.00 O ATOM 166 CB SER A 11 -6.837 -3.953 -0.730 1.00 10.00 C ATOM 167 OG SER A 11 -6.494 -5.198 -1.333 1.00 10.00 O ATOM 0 H SER A 11 -7.059 -2.089 0.766 1.00 10.00 H new ATOM 0 HA SER A 11 -4.887 -3.974 0.239 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.528 -4.116 0.097 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.348 -3.316 -1.452 1.00 10.00 H new ATOM 0 HG SER A 11 -7.307 -5.641 -1.654 1.00 10.00 H new ATOM 173 N LEU A 12 -5.322 -1.470 -1.844 1.00 10.00 N ATOM 174 CA LEU A 12 -4.644 -0.725 -2.945 1.00 10.00 C ATOM 175 C LEU A 12 -3.248 -0.290 -2.480 1.00 10.00 C ATOM 176 O LEU A 12 -2.283 -0.369 -3.218 1.00 10.00 O ATOM 177 CB LEU A 12 -5.553 0.488 -3.204 1.00 10.00 C ATOM 178 CG LEU A 12 -4.789 1.587 -3.949 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.369 1.081 -5.331 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.693 2.812 -4.110 1.00 10.00 C ATOM 0 H LEU A 12 -6.184 -1.043 -1.506 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.504 -1.318 -3.848 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.420 0.181 -3.788 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.928 0.877 -2.257 1.00 10.00 H new ATOM 0 HG LEU A 12 -3.900 1.858 -3.380 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -3.826 1.867 -5.857 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.726 0.208 -5.219 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -5.255 0.808 -5.903 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.152 3.596 -4.640 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -6.581 2.536 -4.678 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -5.990 3.177 -3.127 1.00 10.00 H new ATOM 192 N HIS A 13 -3.142 0.155 -1.255 1.00 10.00 N ATOM 193 CA HIS A 13 -1.819 0.589 -0.717 1.00 10.00 C ATOM 194 C HIS A 13 -0.909 -0.623 -0.492 1.00 10.00 C ATOM 195 O HIS A 13 0.287 -0.542 -0.686 1.00 10.00 O ATOM 196 CB HIS A 13 -2.118 1.297 0.607 1.00 10.00 C ATOM 197 CG HIS A 13 -1.131 2.416 0.796 1.00 10.00 C ATOM 198 ND1 HIS A 13 0.107 2.220 1.386 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.181 3.748 0.465 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.746 3.403 1.393 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.005 4.369 0.844 1.00 10.00 N ATOM 0 H HIS A 13 -3.920 0.237 -0.601 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.299 1.249 -1.411 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.135 1.688 0.604 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.051 0.591 1.435 1.00 10.00 H new ATOM 0 HD1 HIS A 13 0.468 1.338 1.749 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.014 4.239 -0.016 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.738 3.554 1.794 1.00 10.00 H new ATOM 209 N LYS A 14 -1.463 -1.752 -0.105 1.00 10.00 N ATOM 210 CA LYS A 14 -0.617 -2.973 0.101 1.00 10.00 C ATOM 211 C LYS A 14 0.096 -3.326 -1.209 1.00 10.00 C ATOM 212 O LYS A 14 1.212 -3.811 -1.214 1.00 10.00 O ATOM 213 CB LYS A 14 -1.587 -4.090 0.506 1.00 10.00 C ATOM 214 CG LYS A 14 -1.375 -4.449 1.980 1.00 10.00 C ATOM 215 CD LYS A 14 -2.058 -3.402 2.863 1.00 10.00 C ATOM 216 CE LYS A 14 -2.021 -3.854 4.330 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.619 -3.616 4.787 1.00 10.00 N ATOM 0 H LYS A 14 -2.459 -1.879 0.076 1.00 10.00 H new ATOM 0 HA LYS A 14 0.148 -2.822 0.863 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.616 -3.768 0.345 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.426 -4.969 -0.119 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -1.784 -5.438 2.187 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.309 -4.491 2.206 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.556 -2.440 2.757 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -3.090 -3.260 2.543 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.731 -3.288 4.933 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -2.291 -4.906 4.423 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -0.224 -4.499 5.169 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -0.041 -3.298 3.983 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -0.614 -2.886 5.527 1.00 10.00 H new ATOM 231 N GLN A 15 -0.542 -3.055 -2.320 1.00 10.00 N ATOM 232 CA GLN A 15 0.088 -3.335 -3.647 1.00 10.00 C ATOM 233 C GLN A 15 1.253 -2.364 -3.869 1.00 10.00 C ATOM 234 O GLN A 15 2.212 -2.671 -4.549 1.00 10.00 O ATOM 235 CB GLN A 15 -1.021 -3.099 -4.676 1.00 10.00 C ATOM 236 CG GLN A 15 -0.622 -3.719 -6.017 1.00 10.00 C ATOM 237 CD GLN A 15 -1.759 -3.527 -7.023 1.00 10.00 C ATOM 238 OE1 GLN A 15 -2.739 -4.245 -6.993 1.00 10.00 O ATOM 239 NE2 GLN A 15 -1.672 -2.584 -7.922 1.00 10.00 N ATOM 0 H GLN A 15 -1.477 -2.650 -2.365 1.00 10.00 H new ATOM 0 HA GLN A 15 0.488 -4.346 -3.720 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.955 -3.538 -4.325 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -1.197 -2.030 -4.797 1.00 10.00 H new ATOM 0 HG2 GLN A 15 0.290 -3.253 -6.389 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.409 -4.780 -5.891 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -0.851 -1.980 -7.950 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.425 -2.452 -8.597 1.00 10.00 H new ATOM 248 N ILE A 16 1.174 -1.203 -3.277 1.00 10.00 N ATOM 249 CA ILE A 16 2.270 -0.198 -3.409 1.00 10.00 C ATOM 250 C ILE A 16 3.310 -0.445 -2.310 1.00 10.00 C ATOM 251 O ILE A 16 4.497 -0.281 -2.511 1.00 10.00 O ATOM 252 CB ILE A 16 1.583 1.163 -3.218 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.609 1.414 -4.373 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.630 2.280 -3.186 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.505 2.355 -3.908 1.00 10.00 C ATOM 0 H ILE A 16 0.388 -0.904 -2.700 1.00 10.00 H new ATOM 0 HA ILE A 16 2.788 -0.251 -4.367 1.00 10.00 H new ATOM 0 HB ILE A 16 1.038 1.155 -2.274 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.138 1.851 -5.220 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.183 0.471 -4.715 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.133 3.241 -3.050 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.320 2.108 -2.360 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.183 2.287 -4.125 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.198 2.533 -4.730 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.041 1.901 -3.074 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.071 3.302 -3.588 1.00 10.00 H new ATOM 267 N ASN A 17 2.855 -0.844 -1.148 1.00 10.00 N ATOM 268 CA ASN A 17 3.783 -1.116 -0.006 1.00 10.00 C ATOM 269 C ASN A 17 4.686 -2.318 -0.309 1.00 10.00 C ATOM 270 O ASN A 17 5.852 -2.313 0.031 1.00 10.00 O ATOM 271 CB ASN A 17 2.871 -1.422 1.189 1.00 10.00 C ATOM 272 CG ASN A 17 2.998 -0.308 2.232 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.215 0.617 2.246 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.962 -0.359 3.113 1.00 10.00 N ATOM 0 H ASN A 17 1.868 -0.995 -0.939 1.00 10.00 H new ATOM 0 HA ASN A 17 4.443 -0.270 0.186 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.836 -1.507 0.857 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.143 -2.380 1.631 1.00 10.00 H new ATOM 0 HD21 ASN A 17 4.055 0.379 3.811 1.00 10.00 H new ATOM 0 HD22 ASN A 17 4.622 -1.137 3.103 1.00 10.00 H new ATOM 281 N ARG A 18 4.163 -3.345 -0.943 1.00 10.00 N ATOM 282 CA ARG A 18 5.010 -4.542 -1.260 1.00 10.00 C ATOM 283 C ARG A 18 6.240 -4.120 -2.084 1.00 10.00 C ATOM 284 O ARG A 18 7.325 -4.642 -1.904 1.00 10.00 O ATOM 285 CB ARG A 18 4.097 -5.494 -2.053 1.00 10.00 C ATOM 286 CG ARG A 18 3.942 -4.998 -3.492 1.00 10.00 C ATOM 287 CD ARG A 18 2.917 -5.861 -4.231 1.00 10.00 C ATOM 288 NE ARG A 18 3.380 -5.874 -5.648 1.00 10.00 N ATOM 289 CZ ARG A 18 3.292 -4.793 -6.378 1.00 10.00 C ATOM 290 NH1 ARG A 18 4.250 -3.901 -6.341 1.00 10.00 N ATOM 291 NH2 ARG A 18 2.250 -4.608 -7.144 1.00 10.00 N ATOM 0 H ARG A 18 3.193 -3.405 -1.252 1.00 10.00 H new ATOM 0 HA ARG A 18 5.394 -5.027 -0.362 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.517 -6.500 -2.050 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.120 -5.556 -1.574 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.623 -3.956 -3.495 1.00 10.00 H new ATOM 0 HG3 ARG A 18 4.903 -5.038 -4.006 1.00 10.00 H new ATOM 0 HD2 ARG A 18 2.878 -6.869 -3.818 1.00 10.00 H new ATOM 0 HD3 ARG A 18 1.914 -5.443 -4.147 1.00 10.00 H new ATOM 0 HE ARG A 18 3.766 -6.729 -6.049 1.00 10.00 H new ATOM 0 HH11 ARG A 18 5.063 -4.050 -5.743 1.00 10.00 H new ATOM 0 HH12 ARG A 18 4.183 -3.057 -6.910 1.00 10.00 H new ATOM 0 HH21 ARG A 18 1.507 -5.306 -7.172 1.00 10.00 H new ATOM 0 HH22 ARG A 18 2.179 -3.765 -7.714 1.00 10.00 H new ATOM 305 N GLY A 19 6.081 -3.161 -2.968 1.00 10.00 N ATOM 306 CA GLY A 19 7.238 -2.684 -3.781 1.00 10.00 C ATOM 307 C GLY A 19 7.993 -1.619 -2.983 1.00 10.00 C ATOM 308 O GLY A 19 9.210 -1.591 -2.965 1.00 10.00 O ATOM 0 H GLY A 19 5.197 -2.690 -3.159 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.900 -3.516 -4.021 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.890 -2.271 -4.728 1.00 10.00 H new ATOM 312 N LEU A 20 7.271 -0.750 -2.310 1.00 10.00 N ATOM 313 CA LEU A 20 7.926 0.318 -1.490 1.00 10.00 C ATOM 314 C LEU A 20 8.840 -0.314 -0.435 1.00 10.00 C ATOM 315 O LEU A 20 9.922 0.174 -0.167 1.00 10.00 O ATOM 316 CB LEU A 20 6.766 1.072 -0.828 1.00 10.00 C ATOM 317 CG LEU A 20 7.304 2.078 0.195 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.227 3.083 -0.501 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.132 2.824 0.837 1.00 10.00 C ATOM 0 H LEU A 20 6.251 -0.737 -2.295 1.00 10.00 H new ATOM 0 HA LEU A 20 8.551 0.981 -2.089 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.180 1.592 -1.586 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.097 0.366 -0.337 1.00 10.00 H new ATOM 0 HG LEU A 20 7.866 1.546 0.963 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.607 3.796 0.231 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.062 2.553 -0.959 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.670 3.616 -1.271 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.512 3.540 1.565 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.571 3.353 0.066 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.477 2.111 1.337 1.00 10.00 H new ATOM 331 N LYS A 21 8.411 -1.399 0.156 1.00 10.00 N ATOM 332 CA LYS A 21 9.244 -2.087 1.191 1.00 10.00 C ATOM 333 C LYS A 21 10.581 -2.521 0.585 1.00 10.00 C ATOM 334 O LYS A 21 11.633 -2.297 1.153 1.00 10.00 O ATOM 335 CB LYS A 21 8.429 -3.311 1.620 1.00 10.00 C ATOM 336 CG LYS A 21 7.958 -3.140 3.065 1.00 10.00 C ATOM 337 CD LYS A 21 8.196 -4.443 3.830 1.00 10.00 C ATOM 338 CE LYS A 21 8.015 -4.197 5.332 1.00 10.00 C ATOM 339 NZ LYS A 21 8.720 -5.329 6.001 1.00 10.00 N ATOM 0 H LYS A 21 7.512 -1.842 -0.035 1.00 10.00 H new ATOM 0 HA LYS A 21 9.469 -1.436 2.036 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.570 -3.437 0.961 1.00 10.00 H new ATOM 0 HB3 LYS A 21 9.035 -4.213 1.530 1.00 10.00 H new ATOM 0 HG2 LYS A 21 8.497 -2.321 3.541 1.00 10.00 H new ATOM 0 HG3 LYS A 21 6.900 -2.880 3.087 1.00 10.00 H new ATOM 0 HD2 LYS A 21 7.499 -5.209 3.490 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.201 -4.815 3.631 1.00 10.00 H new ATOM 0 HE2 LYS A 21 8.440 -3.238 5.628 1.00 10.00 H new ATOM 0 HE3 LYS A 21 6.959 -4.175 5.603 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.638 -5.228 7.033 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 8.290 -6.229 5.706 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 9.724 -5.321 5.731 1.00 10.00 H new ATOM 353 N LYS A 22 10.540 -3.132 -0.571 1.00 10.00 N ATOM 354 CA LYS A 22 11.802 -3.581 -1.242 1.00 10.00 C ATOM 355 C LYS A 22 12.716 -2.383 -1.518 1.00 10.00 C ATOM 356 O LYS A 22 13.923 -2.495 -1.452 1.00 10.00 O ATOM 357 CB LYS A 22 11.352 -4.229 -2.557 1.00 10.00 C ATOM 358 CG LYS A 22 12.575 -4.754 -3.321 1.00 10.00 C ATOM 359 CD LYS A 22 13.062 -3.689 -4.311 1.00 10.00 C ATOM 360 CE LYS A 22 12.892 -4.203 -5.746 1.00 10.00 C ATOM 361 NZ LYS A 22 12.682 -2.981 -6.576 1.00 10.00 N ATOM 0 H LYS A 22 9.683 -3.341 -1.083 1.00 10.00 H new ATOM 0 HA LYS A 22 12.369 -4.275 -0.621 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.661 -5.046 -2.353 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.815 -3.502 -3.167 1.00 10.00 H new ATOM 0 HG2 LYS A 22 13.372 -5.006 -2.622 1.00 10.00 H new ATOM 0 HG3 LYS A 22 12.318 -5.669 -3.854 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.497 -2.767 -4.175 1.00 10.00 H new ATOM 0 HD3 LYS A 22 14.109 -3.453 -4.120 1.00 10.00 H new ATOM 0 HE2 LYS A 22 13.773 -4.755 -6.074 1.00 10.00 H new ATOM 0 HE3 LYS A 22 12.043 -4.882 -5.823 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 12.558 -3.255 -7.572 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 11.833 -2.479 -6.246 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 13.509 -2.356 -6.489 1.00 10.00 H new ATOM 375 N ILE A 23 12.152 -1.240 -1.818 1.00 10.00 N ATOM 376 CA ILE A 23 12.999 -0.033 -2.086 1.00 10.00 C ATOM 377 C ILE A 23 13.697 0.401 -0.793 1.00 10.00 C ATOM 378 O ILE A 23 14.878 0.688 -0.780 1.00 10.00 O ATOM 379 CB ILE A 23 12.034 1.053 -2.585 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.383 0.611 -3.905 1.00 10.00 C ATOM 381 CG2 ILE A 23 12.801 2.361 -2.812 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.461 0.293 -4.946 1.00 10.00 C ATOM 0 H ILE A 23 11.146 -1.089 -1.889 1.00 10.00 H new ATOM 0 HA ILE A 23 13.778 -0.228 -2.823 1.00 10.00 H new ATOM 0 HB ILE A 23 11.259 1.209 -1.835 1.00 10.00 H new ATOM 0 HG12 ILE A 23 10.760 -0.267 -3.736 1.00 10.00 H new ATOM 0 HG13 ILE A 23 10.728 1.399 -4.278 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.113 3.129 -3.166 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.255 2.684 -1.875 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.581 2.201 -3.557 1.00 10.00 H new ATOM 0 HD11 ILE A 23 11.987 -0.019 -5.877 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.066 1.182 -5.127 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.098 -0.510 -4.576 1.00 10.00 H new ATOM 394 N VAL A 24 12.974 0.424 0.296 1.00 10.00 N ATOM 395 CA VAL A 24 13.591 0.811 1.603 1.00 10.00 C ATOM 396 C VAL A 24 14.523 -0.314 2.071 1.00 10.00 C ATOM 397 O VAL A 24 15.572 -0.072 2.636 1.00 10.00 O ATOM 398 CB VAL A 24 12.413 0.990 2.573 1.00 10.00 C ATOM 399 CG1 VAL A 24 12.939 1.297 3.978 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.532 2.152 2.103 1.00 10.00 C ATOM 0 H VAL A 24 11.982 0.192 0.339 1.00 10.00 H new ATOM 0 HA VAL A 24 14.186 1.722 1.538 1.00 10.00 H new ATOM 0 HB VAL A 24 11.829 0.070 2.595 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.099 1.423 4.661 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.565 0.473 4.320 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.528 2.214 3.954 1.00 10.00 H new ATOM 0 HG21 VAL A 24 10.697 2.277 2.792 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.122 3.068 2.077 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.150 1.938 1.105 1.00 10.00 H new ATOM 410 N LEU A 25 14.140 -1.539 1.818 1.00 10.00 N ATOM 411 CA LEU A 25 14.983 -2.705 2.217 1.00 10.00 C ATOM 412 C LEU A 25 16.248 -2.760 1.345 1.00 10.00 C ATOM 413 O LEU A 25 17.324 -3.067 1.820 1.00 10.00 O ATOM 414 CB LEU A 25 14.092 -3.931 1.971 1.00 10.00 C ATOM 415 CG LEU A 25 14.894 -5.221 2.157 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.388 -5.320 3.603 1.00 10.00 C ATOM 417 CD2 LEU A 25 14.003 -6.425 1.843 1.00 10.00 C ATOM 0 H LEU A 25 13.269 -1.783 1.347 1.00 10.00 H new ATOM 0 HA LEU A 25 15.318 -2.649 3.253 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.247 -3.918 2.660 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.681 -3.893 0.962 1.00 10.00 H new ATOM 0 HG LEU A 25 15.750 -5.212 1.482 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.958 -6.240 3.730 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.024 -4.464 3.830 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.534 -5.326 4.280 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.574 -7.344 1.975 1.00 10.00 H new ATOM 0 HD22 LEU A 25 13.146 -6.429 2.517 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.653 -6.360 0.813 1.00 10.00 H new ATOM 429 N GLY A 26 16.121 -2.461 0.074 1.00 10.00 N ATOM 430 CA GLY A 26 17.308 -2.491 -0.832 1.00 10.00 C ATOM 431 C GLY A 26 16.872 -2.155 -2.262 1.00 10.00 C ATOM 432 O GLY A 26 16.478 -3.024 -3.017 1.00 10.00 O ATOM 0 H GLY A 26 15.243 -2.197 -0.374 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.056 -1.775 -0.492 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.774 -3.476 -0.805 1.00 10.00 H new ATOM 436 N TRP A 27 16.943 -0.901 -2.638 1.00 10.00 N ATOM 437 CA TRP A 27 16.536 -0.509 -4.025 1.00 10.00 C ATOM 438 C TRP A 27 17.777 -0.338 -4.915 1.00 10.00 C ATOM 439 O TRP A 27 18.877 -0.159 -4.429 1.00 10.00 O ATOM 440 CB TRP A 27 15.762 0.813 -3.865 1.00 10.00 C ATOM 441 CG TRP A 27 16.700 1.983 -3.836 1.00 10.00 C ATOM 442 CD1 TRP A 27 17.435 2.367 -2.766 1.00 10.00 C ATOM 443 CD2 TRP A 27 17.005 2.927 -4.901 1.00 10.00 C ATOM 444 NE1 TRP A 27 18.175 3.484 -3.110 1.00 10.00 N ATOM 445 CE2 TRP A 27 17.944 3.868 -4.416 1.00 10.00 C ATOM 446 CE3 TRP A 27 16.563 3.058 -6.231 1.00 10.00 C ATOM 447 CZ2 TRP A 27 18.428 4.900 -5.221 1.00 10.00 C ATOM 448 CZ3 TRP A 27 17.048 4.095 -7.043 1.00 10.00 C ATOM 449 CH2 TRP A 27 17.979 5.014 -6.539 1.00 10.00 C ATOM 0 H TRP A 27 17.264 -0.134 -2.047 1.00 10.00 H new ATOM 0 HA TRP A 27 15.919 -1.267 -4.508 1.00 10.00 H new ATOM 0 HB2 TRP A 27 15.057 0.928 -4.688 1.00 10.00 H new ATOM 0 HB3 TRP A 27 15.177 0.788 -2.945 1.00 10.00 H new ATOM 0 HD1 TRP A 27 17.442 1.881 -1.802 1.00 10.00 H new ATOM 0 HE1 TRP A 27 18.813 3.965 -2.476 1.00 10.00 H new ATOM 0 HE3 TRP A 27 15.846 2.356 -6.629 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 19.145 5.606 -4.828 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 16.702 4.186 -8.062 1.00 10.00 H new ATOM 0 HH2 TRP A 27 18.349 5.809 -7.169 1.00 10.00 H new ATOM 460 N ALA A 28 17.596 -0.402 -6.217 1.00 10.00 N ATOM 461 CA ALA A 28 18.751 -0.255 -7.166 1.00 10.00 C ATOM 462 C ALA A 28 19.855 -1.279 -6.840 1.00 10.00 C ATOM 463 O ALA A 28 21.020 -0.908 -6.855 1.00 10.00 O ATOM 464 CB ALA A 28 19.248 1.185 -6.978 1.00 10.00 C ATOM 465 OXT ALA A 28 19.516 -2.425 -6.585 1.00 10.00 O ATOM 0 H ALA A 28 16.692 -0.551 -6.665 1.00 10.00 H new ATOM 0 HA ALA A 28 18.461 -0.443 -8.200 1.00 10.00 H new ATOM 0 HB1 ALA A 28 20.094 1.367 -7.641 1.00 10.00 H new ATOM 0 HB2 ALA A 28 18.444 1.881 -7.216 1.00 10.00 H new ATOM 0 HB3 ALA A 28 19.560 1.330 -5.944 1.00 10.00 H new TER 471 ALA A 28