USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 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 Single : A 1 SER N :NH3+ -146:sc= 0.263 (180deg=0.0496) USER MOD Single : A 1 SER OG : rot 180:sc= 0.161 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0.08) 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 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.438 K(o=-0.44,f=-1.9) USER MOD Single : A 17 ASN : 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 -24.011 3.047 -3.098 1.00 10.00 N ATOM 2 CA SER A 1 -23.050 2.909 -4.235 1.00 10.00 C ATOM 3 C SER A 1 -21.671 3.454 -3.840 1.00 10.00 C ATOM 4 O SER A 1 -20.680 2.750 -3.896 1.00 10.00 O ATOM 5 CB SER A 1 -23.651 3.730 -5.383 1.00 10.00 C ATOM 6 OG SER A 1 -24.138 4.970 -4.878 1.00 10.00 O ATOM 0 H1 SER A 1 -24.675 2.246 -3.105 1.00 10.00 H new ATOM 0 H2 SER A 1 -23.487 3.054 -2.200 1.00 10.00 H new ATOM 0 H3 SER A 1 -24.541 3.937 -3.197 1.00 10.00 H new ATOM 0 HA SER A 1 -22.906 1.867 -4.521 1.00 10.00 H new ATOM 0 HB2 SER A 1 -22.897 3.909 -6.150 1.00 10.00 H new ATOM 0 HB3 SER A 1 -24.461 3.175 -5.856 1.00 10.00 H new ATOM 0 HG SER A 1 -24.520 5.495 -5.612 1.00 10.00 H new ATOM 14 N GLY A 2 -21.601 4.702 -3.439 1.00 10.00 N ATOM 15 CA GLY A 2 -20.289 5.292 -3.038 1.00 10.00 C ATOM 16 C GLY A 2 -19.982 4.916 -1.586 1.00 10.00 C ATOM 17 O GLY A 2 -20.130 5.720 -0.686 1.00 10.00 O ATOM 0 H GLY A 2 -22.398 5.335 -3.373 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -19.499 4.927 -3.694 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -20.318 6.376 -3.146 1.00 10.00 H new ATOM 21 N ASN A 3 -19.562 3.696 -1.354 1.00 10.00 N ATOM 22 CA ASN A 3 -19.243 3.251 0.040 1.00 10.00 C ATOM 23 C ASN A 3 -18.318 2.027 0.012 1.00 10.00 C ATOM 24 O ASN A 3 -18.056 1.463 -1.035 1.00 10.00 O ATOM 25 CB ASN A 3 -20.595 2.886 0.664 1.00 10.00 C ATOM 26 CG ASN A 3 -20.729 3.557 2.034 1.00 10.00 C ATOM 27 OD1 ASN A 3 -21.002 4.737 2.119 1.00 10.00 O ATOM 28 ND2 ASN A 3 -20.547 2.851 3.117 1.00 10.00 N ATOM 0 H ASN A 3 -19.426 2.986 -2.073 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.727 4.025 0.608 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -21.406 3.206 0.010 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -20.678 1.804 0.768 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -20.634 3.291 4.033 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -20.318 1.860 3.047 1.00 10.00 H new ATOM 35 N TYR A 4 -17.827 1.615 1.160 1.00 10.00 N ATOM 36 CA TYR A 4 -16.913 0.424 1.233 1.00 10.00 C ATOM 37 C TYR A 4 -15.689 0.603 0.316 1.00 10.00 C ATOM 38 O TYR A 4 -15.165 -0.351 -0.229 1.00 10.00 O ATOM 39 CB TYR A 4 -17.773 -0.766 0.780 1.00 10.00 C ATOM 40 CG TYR A 4 -17.100 -2.064 1.170 1.00 10.00 C ATOM 41 CD1 TYR A 4 -16.771 -2.310 2.510 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.804 -3.020 0.191 1.00 10.00 C ATOM 43 CE1 TYR A 4 -16.147 -3.510 2.867 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.181 -4.220 0.549 1.00 10.00 C ATOM 45 CZ TYR A 4 -15.852 -4.464 1.888 1.00 10.00 C ATOM 46 OH TYR A 4 -15.236 -5.648 2.241 1.00 10.00 O ATOM 0 H TYR A 4 -18.022 2.057 2.058 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.514 0.281 2.237 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.761 -0.707 1.236 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.918 -0.731 -0.300 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -16.999 -1.574 3.266 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -17.057 -2.831 -0.842 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -15.893 -3.700 3.899 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -15.954 -4.958 -0.207 1.00 10.00 H new ATOM 0 HH TYR A 4 -15.104 -6.199 1.442 1.00 10.00 H new ATOM 56 N VAL A 5 -15.223 1.817 0.153 1.00 10.00 N ATOM 57 CA VAL A 5 -14.025 2.056 -0.716 1.00 10.00 C ATOM 58 C VAL A 5 -12.878 2.644 0.117 1.00 10.00 C ATOM 59 O VAL A 5 -11.740 2.245 -0.031 1.00 10.00 O ATOM 60 CB VAL A 5 -14.476 3.033 -1.818 1.00 10.00 C ATOM 61 CG1 VAL A 5 -15.588 2.391 -2.653 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.996 4.338 -1.201 1.00 10.00 C ATOM 0 H VAL A 5 -15.619 2.653 0.583 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.653 1.130 -1.155 1.00 10.00 H new ATOM 0 HB VAL A 5 -13.619 3.258 -2.453 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.905 3.085 -3.432 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.216 1.475 -3.112 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -16.436 2.155 -2.010 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -15.310 5.016 -1.995 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.845 4.121 -0.552 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -14.203 4.806 -0.617 1.00 10.00 H new ATOM 72 N LEU A 6 -13.166 3.573 1.004 1.00 10.00 N ATOM 73 CA LEU A 6 -12.081 4.162 1.855 1.00 10.00 C ATOM 74 C LEU A 6 -11.382 3.050 2.645 1.00 10.00 C ATOM 75 O LEU A 6 -10.198 3.121 2.913 1.00 10.00 O ATOM 76 CB LEU A 6 -12.772 5.164 2.796 1.00 10.00 C ATOM 77 CG LEU A 6 -13.887 4.475 3.597 1.00 10.00 C ATOM 78 CD1 LEU A 6 -13.540 4.501 5.087 1.00 10.00 C ATOM 79 CD2 LEU A 6 -15.208 5.214 3.371 1.00 10.00 C ATOM 0 H LEU A 6 -14.100 3.946 1.173 1.00 10.00 H new ATOM 0 HA LEU A 6 -11.317 4.660 1.258 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.039 5.594 3.479 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.189 5.987 2.216 1.00 10.00 H new ATOM 0 HG LEU A 6 -13.985 3.441 3.265 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -14.332 4.012 5.654 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.599 3.976 5.251 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -13.441 5.534 5.420 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -16.000 4.726 3.939 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -15.108 6.248 3.702 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -15.458 5.196 2.310 1.00 10.00 H new ATOM 91 N ASP A 7 -12.101 2.008 2.986 1.00 10.00 N ATOM 92 CA ASP A 7 -11.474 0.875 3.717 1.00 10.00 C ATOM 93 C ASP A 7 -10.704 0.019 2.713 1.00 10.00 C ATOM 94 O ASP A 7 -9.541 -0.269 2.900 1.00 10.00 O ATOM 95 CB ASP A 7 -12.640 0.088 4.325 1.00 10.00 C ATOM 96 CG ASP A 7 -12.199 -0.529 5.653 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.560 -1.569 5.617 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.506 0.047 6.684 1.00 10.00 O ATOM 0 H ASP A 7 -13.095 1.898 2.787 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.776 1.196 4.490 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.494 0.746 4.483 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.963 -0.694 3.638 1.00 10.00 H new ATOM 103 N LEU A 8 -11.349 -0.365 1.633 1.00 10.00 N ATOM 104 CA LEU A 8 -10.664 -1.190 0.584 1.00 10.00 C ATOM 105 C LEU A 8 -9.419 -0.470 0.056 1.00 10.00 C ATOM 106 O LEU A 8 -8.453 -1.104 -0.322 1.00 10.00 O ATOM 107 CB LEU A 8 -11.692 -1.368 -0.533 1.00 10.00 C ATOM 108 CG LEU A 8 -11.885 -2.862 -0.795 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.354 -3.144 -1.121 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.009 -3.291 -1.977 1.00 10.00 C ATOM 0 H LEU A 8 -12.324 -0.141 1.433 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.329 -2.147 0.983 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.639 -0.909 -0.250 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.354 -0.867 -1.440 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.599 -3.423 0.094 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.487 -4.210 -1.307 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.978 -2.842 -0.280 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -13.644 -2.582 -2.009 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -11.146 -4.356 -2.164 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -11.294 -2.727 -2.865 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -9.962 -3.096 -1.744 1.00 10.00 H new ATOM 122 N ILE A 9 -9.429 0.847 0.038 1.00 10.00 N ATOM 123 CA ILE A 9 -8.229 1.608 -0.446 1.00 10.00 C ATOM 124 C ILE A 9 -6.971 1.076 0.253 1.00 10.00 C ATOM 125 O ILE A 9 -5.894 1.069 -0.311 1.00 10.00 O ATOM 126 CB ILE A 9 -8.496 3.074 -0.070 1.00 10.00 C ATOM 127 CG1 ILE A 9 -9.328 3.743 -1.172 1.00 10.00 C ATOM 128 CG2 ILE A 9 -7.174 3.834 0.102 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.518 3.825 -2.471 1.00 10.00 C ATOM 0 H ILE A 9 -10.215 1.425 0.337 1.00 10.00 H new ATOM 0 HA ILE A 9 -8.068 1.503 -1.519 1.00 10.00 H new ATOM 0 HB ILE A 9 -9.042 3.099 0.873 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -10.244 3.176 -1.341 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.626 4.743 -0.857 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -7.382 4.870 0.368 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -6.586 3.367 0.893 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.613 3.805 -0.832 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.119 4.302 -3.245 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -7.615 4.411 -2.300 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.243 2.820 -2.792 1.00 10.00 H new ATOM 141 N TYR A 10 -7.115 0.608 1.471 1.00 10.00 N ATOM 142 CA TYR A 10 -5.943 0.040 2.212 1.00 10.00 C ATOM 143 C TYR A 10 -5.302 -1.076 1.368 1.00 10.00 C ATOM 144 O TYR A 10 -4.094 -1.146 1.232 1.00 10.00 O ATOM 145 CB TYR A 10 -6.523 -0.495 3.546 1.00 10.00 C ATOM 146 CG TYR A 10 -6.593 -2.014 3.554 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.446 -2.766 3.838 1.00 10.00 C ATOM 148 CD2 TYR A 10 -7.804 -2.668 3.284 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.507 -4.165 3.849 1.00 10.00 C ATOM 150 CE2 TYR A 10 -7.864 -4.066 3.297 1.00 10.00 C ATOM 151 CZ TYR A 10 -6.717 -4.815 3.579 1.00 10.00 C ATOM 152 OH TYR A 10 -6.777 -6.193 3.591 1.00 10.00 O ATOM 0 H TYR A 10 -7.996 0.595 1.985 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.159 0.772 2.405 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -5.904 -0.154 4.376 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.520 -0.083 3.702 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -4.512 -2.266 4.049 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -8.691 -2.092 3.066 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -4.620 -4.742 4.066 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -8.798 -4.567 3.089 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.690 -6.482 3.385 1.00 10.00 H new ATOM 162 N SER A 11 -6.112 -1.928 0.777 1.00 10.00 N ATOM 163 CA SER A 11 -5.567 -3.023 -0.086 1.00 10.00 C ATOM 164 C SER A 11 -4.986 -2.421 -1.372 1.00 10.00 C ATOM 165 O SER A 11 -4.089 -2.973 -1.977 1.00 10.00 O ATOM 166 CB SER A 11 -6.763 -3.929 -0.397 1.00 10.00 C ATOM 167 OG SER A 11 -6.292 -5.226 -0.747 1.00 10.00 O ATOM 0 H SER A 11 -7.129 -1.910 0.857 1.00 10.00 H new ATOM 0 HA SER A 11 -4.766 -3.580 0.400 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.422 -3.990 0.469 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.349 -3.509 -1.215 1.00 10.00 H new ATOM 0 HG SER A 11 -7.055 -5.809 -0.945 1.00 10.00 H new ATOM 173 N LEU A 12 -5.482 -1.273 -1.776 1.00 10.00 N ATOM 174 CA LEU A 12 -4.952 -0.603 -3.000 1.00 10.00 C ATOM 175 C LEU A 12 -3.653 0.144 -2.669 1.00 10.00 C ATOM 176 O LEU A 12 -2.914 0.535 -3.550 1.00 10.00 O ATOM 177 CB LEU A 12 -6.045 0.390 -3.422 1.00 10.00 C ATOM 178 CG LEU A 12 -6.700 -0.076 -4.724 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.766 0.936 -5.151 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.641 -0.190 -5.827 1.00 10.00 C ATOM 0 H LEU A 12 -6.235 -0.772 -1.305 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.723 -1.316 -3.792 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.796 0.472 -2.636 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.614 1.382 -3.557 1.00 10.00 H new ATOM 0 HG LEU A 12 -7.162 -1.050 -4.563 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -8.232 0.604 -6.078 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -8.524 1.016 -4.372 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -7.302 1.910 -5.307 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.113 -0.522 -6.752 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.175 0.783 -5.986 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.881 -0.912 -5.528 1.00 10.00 H new ATOM 192 N HIS A 13 -3.373 0.340 -1.402 1.00 10.00 N ATOM 193 CA HIS A 13 -2.124 1.053 -0.999 1.00 10.00 C ATOM 194 C HIS A 13 -1.044 0.043 -0.591 1.00 10.00 C ATOM 195 O HIS A 13 0.135 0.282 -0.775 1.00 10.00 O ATOM 196 CB HIS A 13 -2.521 1.920 0.196 1.00 10.00 C ATOM 197 CG HIS A 13 -1.594 3.101 0.276 1.00 10.00 C ATOM 198 ND1 HIS A 13 -1.916 4.333 -0.270 1.00 10.00 N ATOM 199 CD2 HIS A 13 -0.343 3.248 0.823 1.00 10.00 C ATOM 200 CE1 HIS A 13 -0.878 5.160 -0.045 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.107 4.549 0.618 1.00 10.00 N ATOM 0 H HIS A 13 -3.961 0.034 -0.627 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.713 1.649 -1.814 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.552 2.258 0.090 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.469 1.338 1.116 1.00 10.00 H new ATOM 0 HD2 HIS A 13 0.208 2.472 1.334 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -0.846 6.192 -0.362 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.998 4.950 0.911 1.00 10.00 H new ATOM 209 N LYS A 14 -1.438 -1.084 -0.040 1.00 10.00 N ATOM 210 CA LYS A 14 -0.431 -2.110 0.376 1.00 10.00 C ATOM 211 C LYS A 14 0.389 -2.575 -0.835 1.00 10.00 C ATOM 212 O LYS A 14 1.537 -2.953 -0.702 1.00 10.00 O ATOM 213 CB LYS A 14 -1.240 -3.270 0.980 1.00 10.00 C ATOM 214 CG LYS A 14 -2.101 -3.938 -0.100 1.00 10.00 C ATOM 215 CD LYS A 14 -1.405 -5.203 -0.612 1.00 10.00 C ATOM 216 CE LYS A 14 -2.428 -6.339 -0.729 1.00 10.00 C ATOM 217 NZ LYS A 14 -1.702 -7.452 -1.407 1.00 10.00 N ATOM 0 H LYS A 14 -2.411 -1.335 0.138 1.00 10.00 H new ATOM 0 HA LYS A 14 0.281 -1.712 1.099 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -0.564 -4.003 1.421 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.876 -2.899 1.784 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.080 -4.190 0.307 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.268 -3.245 -0.925 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.947 -5.011 -1.582 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.603 -5.490 0.068 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.790 -6.645 0.252 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -3.298 -6.027 -1.307 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -2.341 -8.265 -1.521 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.375 -7.135 -2.342 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -0.883 -7.734 -0.831 1.00 10.00 H new ATOM 231 N GLN A 15 -0.186 -2.534 -2.015 1.00 10.00 N ATOM 232 CA GLN A 15 0.574 -2.958 -3.234 1.00 10.00 C ATOM 233 C GLN A 15 1.732 -1.983 -3.490 1.00 10.00 C ATOM 234 O GLN A 15 2.812 -2.379 -3.887 1.00 10.00 O ATOM 235 CB GLN A 15 -0.439 -2.946 -4.391 1.00 10.00 C ATOM 236 CG GLN A 15 -0.992 -1.531 -4.609 1.00 10.00 C ATOM 237 CD GLN A 15 -2.200 -1.587 -5.549 1.00 10.00 C ATOM 238 OE1 GLN A 15 -3.038 -2.460 -5.435 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.330 -0.682 -6.482 1.00 10.00 N ATOM 0 H GLN A 15 -1.144 -2.227 -2.185 1.00 10.00 H new ATOM 0 HA GLN A 15 1.015 -3.949 -3.121 1.00 10.00 H new ATOM 0 HB2 GLN A 15 0.039 -3.300 -5.304 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -1.257 -3.633 -4.173 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.282 -1.093 -3.654 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.219 -0.890 -5.032 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -1.629 0.052 -6.581 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -3.132 -0.710 -7.111 1.00 10.00 H new ATOM 248 N ILE A 16 1.518 -0.716 -3.234 1.00 10.00 N ATOM 249 CA ILE A 16 2.607 0.290 -3.426 1.00 10.00 C ATOM 250 C ILE A 16 3.620 0.147 -2.286 1.00 10.00 C ATOM 251 O ILE A 16 4.809 0.320 -2.471 1.00 10.00 O ATOM 252 CB ILE A 16 1.914 1.660 -3.386 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.010 1.813 -4.615 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.966 2.775 -3.394 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.411 2.151 -4.165 1.00 10.00 C ATOM 0 H ILE A 16 0.633 -0.335 -2.899 1.00 10.00 H new ATOM 0 HA ILE A 16 3.148 0.159 -4.363 1.00 10.00 H new ATOM 0 HB ILE A 16 1.316 1.731 -2.477 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.393 2.599 -5.266 1.00 10.00 H new ATOM 0 HG13 ILE A 16 1.009 0.891 -5.196 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.469 3.745 -3.366 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.611 2.672 -2.522 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.567 2.702 -4.301 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.053 2.260 -5.039 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.792 1.350 -3.532 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.402 3.085 -3.603 1.00 10.00 H new ATOM 267 N ASN A 17 3.147 -0.190 -1.113 1.00 10.00 N ATOM 268 CA ASN A 17 4.060 -0.377 0.055 1.00 10.00 C ATOM 269 C ASN A 17 4.941 -1.607 -0.169 1.00 10.00 C ATOM 270 O ASN A 17 6.126 -1.580 0.085 1.00 10.00 O ATOM 271 CB ASN A 17 3.134 -0.597 1.253 1.00 10.00 C ATOM 272 CG ASN A 17 3.747 0.044 2.499 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.509 -0.586 3.206 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.447 1.278 2.800 1.00 10.00 N ATOM 0 H ASN A 17 2.159 -0.345 -0.913 1.00 10.00 H new ATOM 0 HA ASN A 17 4.723 0.475 0.205 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.154 -0.163 1.053 1.00 10.00 H new ATOM 0 HB3 ASN A 17 2.983 -1.664 1.417 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.852 1.714 3.629 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.808 1.807 2.207 1.00 10.00 H new ATOM 281 N ARG A 18 4.363 -2.685 -0.654 1.00 10.00 N ATOM 282 CA ARG A 18 5.160 -3.929 -0.911 1.00 10.00 C ATOM 283 C ARG A 18 6.357 -3.608 -1.814 1.00 10.00 C ATOM 284 O ARG A 18 7.489 -3.917 -1.490 1.00 10.00 O ATOM 285 CB ARG A 18 4.196 -4.890 -1.619 1.00 10.00 C ATOM 286 CG ARG A 18 3.160 -5.417 -0.621 1.00 10.00 C ATOM 287 CD ARG A 18 3.403 -6.908 -0.363 1.00 10.00 C ATOM 288 NE ARG A 18 3.290 -7.074 1.115 1.00 10.00 N ATOM 289 CZ ARG A 18 3.363 -8.265 1.643 1.00 10.00 C ATOM 290 NH1 ARG A 18 4.527 -8.835 1.801 1.00 10.00 N ATOM 291 NH2 ARG A 18 2.271 -8.883 2.011 1.00 10.00 N ATOM 0 H ARG A 18 3.371 -2.755 -0.883 1.00 10.00 H new ATOM 0 HA ARG A 18 5.556 -4.360 0.008 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.695 -4.377 -2.440 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.751 -5.721 -2.054 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.226 -4.861 0.314 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.154 -5.265 -1.012 1.00 10.00 H new ATOM 0 HD2 ARG A 18 2.670 -7.522 -0.885 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.387 -7.214 -0.719 1.00 10.00 H new ATOM 0 HE ARG A 18 3.156 -6.258 1.712 1.00 10.00 H new ATOM 0 HH11 ARG A 18 5.376 -8.349 1.512 1.00 10.00 H new ATOM 0 HH12 ARG A 18 4.587 -9.766 2.213 1.00 10.00 H new ATOM 0 HH21 ARG A 18 1.364 -8.434 1.885 1.00 10.00 H new ATOM 0 HH22 ARG A 18 2.326 -9.814 2.424 1.00 10.00 H new ATOM 305 N GLY A 19 6.114 -2.972 -2.937 1.00 10.00 N ATOM 306 CA GLY A 19 7.235 -2.606 -3.856 1.00 10.00 C ATOM 307 C GLY A 19 8.144 -1.593 -3.155 1.00 10.00 C ATOM 308 O GLY A 19 9.352 -1.639 -3.278 1.00 10.00 O ATOM 0 H GLY A 19 5.186 -2.691 -3.255 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.803 -3.495 -4.130 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.841 -2.182 -4.780 1.00 10.00 H new ATOM 312 N LEU A 20 7.565 -0.686 -2.405 1.00 10.00 N ATOM 313 CA LEU A 20 8.382 0.329 -1.670 1.00 10.00 C ATOM 314 C LEU A 20 9.207 -0.353 -0.568 1.00 10.00 C ATOM 315 O LEU A 20 10.283 0.093 -0.218 1.00 10.00 O ATOM 316 CB LEU A 20 7.348 1.291 -1.066 1.00 10.00 C ATOM 317 CG LEU A 20 8.027 2.263 -0.095 1.00 10.00 C ATOM 318 CD1 LEU A 20 9.070 3.099 -0.842 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.972 3.191 0.511 1.00 10.00 C ATOM 0 H LEU A 20 6.557 -0.605 -2.270 1.00 10.00 H new ATOM 0 HA LEU A 20 9.093 0.846 -2.315 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.852 1.848 -1.861 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.576 0.725 -0.544 1.00 10.00 H new ATOM 0 HG LEU A 20 8.519 1.698 0.696 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.550 3.788 -0.147 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.822 2.440 -1.276 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.582 3.665 -1.636 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.451 3.884 1.202 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.482 3.753 -0.284 1.00 10.00 H new ATOM 0 HD23 LEU A 20 6.231 2.598 1.047 1.00 10.00 H new ATOM 331 N LYS A 21 8.698 -1.428 -0.021 1.00 10.00 N ATOM 332 CA LYS A 21 9.426 -2.156 1.065 1.00 10.00 C ATOM 333 C LYS A 21 10.725 -2.764 0.536 1.00 10.00 C ATOM 334 O LYS A 21 11.797 -2.473 1.027 1.00 10.00 O ATOM 335 CB LYS A 21 8.465 -3.259 1.525 1.00 10.00 C ATOM 336 CG LYS A 21 8.754 -3.616 2.984 1.00 10.00 C ATOM 337 CD LYS A 21 8.221 -2.508 3.890 1.00 10.00 C ATOM 338 CE LYS A 21 8.542 -2.840 5.353 1.00 10.00 C ATOM 339 NZ LYS A 21 8.316 -1.570 6.104 1.00 10.00 N ATOM 0 H LYS A 21 7.801 -1.837 -0.282 1.00 10.00 H new ATOM 0 HA LYS A 21 9.705 -1.489 1.881 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.433 -2.924 1.420 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.579 -4.141 0.895 1.00 10.00 H new ATOM 0 HG2 LYS A 21 8.284 -4.566 3.238 1.00 10.00 H new ATOM 0 HG3 LYS A 21 9.826 -3.740 3.134 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.670 -1.553 3.616 1.00 10.00 H new ATOM 0 HD3 LYS A 21 7.144 -2.403 3.758 1.00 10.00 H new ATOM 0 HE2 LYS A 21 7.899 -3.637 5.726 1.00 10.00 H new ATOM 0 HE3 LYS A 21 9.571 -3.184 5.462 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.517 -1.723 7.113 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 8.947 -0.831 5.734 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 7.327 -1.270 5.989 1.00 10.00 H new ATOM 353 N LYS A 22 10.636 -3.608 -0.460 1.00 10.00 N ATOM 354 CA LYS A 22 11.872 -4.245 -1.026 1.00 10.00 C ATOM 355 C LYS A 22 12.868 -3.176 -1.505 1.00 10.00 C ATOM 356 O LYS A 22 14.064 -3.400 -1.506 1.00 10.00 O ATOM 357 CB LYS A 22 11.397 -5.133 -2.187 1.00 10.00 C ATOM 358 CG LYS A 22 10.758 -4.281 -3.291 1.00 10.00 C ATOM 359 CD LYS A 22 11.610 -4.356 -4.561 1.00 10.00 C ATOM 360 CE LYS A 22 10.701 -4.534 -5.783 1.00 10.00 C ATOM 361 NZ LYS A 22 11.111 -5.834 -6.391 1.00 10.00 N ATOM 0 H LYS A 22 9.763 -3.886 -0.908 1.00 10.00 H new ATOM 0 HA LYS A 22 12.399 -4.834 -0.276 1.00 10.00 H new ATOM 0 HB2 LYS A 22 12.240 -5.692 -2.593 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.676 -5.864 -1.821 1.00 10.00 H new ATOM 0 HG2 LYS A 22 9.748 -4.635 -3.498 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.671 -3.246 -2.960 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.204 -3.448 -4.666 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.310 -5.188 -4.492 1.00 10.00 H new ATOM 0 HE2 LYS A 22 9.650 -4.549 -5.493 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.825 -3.713 -6.489 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.531 -6.022 -7.233 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 12.113 -5.789 -6.664 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 10.975 -6.599 -5.700 1.00 10.00 H new ATOM 375 N ILE A 23 12.393 -2.013 -1.882 1.00 10.00 N ATOM 376 CA ILE A 23 13.326 -0.929 -2.327 1.00 10.00 C ATOM 377 C ILE A 23 14.091 -0.400 -1.109 1.00 10.00 C ATOM 378 O ILE A 23 15.302 -0.280 -1.126 1.00 10.00 O ATOM 379 CB ILE A 23 12.437 0.165 -2.937 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.929 -0.295 -4.308 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.247 1.455 -3.107 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.789 0.618 -4.765 1.00 10.00 C ATOM 0 H ILE A 23 11.403 -1.768 -1.901 1.00 10.00 H new ATOM 0 HA ILE A 23 14.060 -1.278 -3.053 1.00 10.00 H new ATOM 0 HB ILE A 23 11.592 0.351 -2.274 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.741 -0.271 -5.035 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.582 -1.327 -4.251 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.613 2.228 -3.540 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.611 1.787 -2.135 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.094 1.269 -3.767 1.00 10.00 H new ATOM 0 HD11 ILE A 23 10.429 0.290 -5.740 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.974 0.572 -4.043 1.00 10.00 H new ATOM 0 HD13 ILE A 23 11.151 1.643 -4.838 1.00 10.00 H new ATOM 394 N VAL A 24 13.385 -0.107 -0.047 1.00 10.00 N ATOM 395 CA VAL A 24 14.054 0.391 1.197 1.00 10.00 C ATOM 396 C VAL A 24 14.843 -0.756 1.841 1.00 10.00 C ATOM 397 O VAL A 24 15.892 -0.554 2.425 1.00 10.00 O ATOM 398 CB VAL A 24 12.916 0.857 2.116 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.480 1.250 3.485 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.217 2.070 1.495 1.00 10.00 C ATOM 0 H VAL A 24 12.370 -0.191 0.014 1.00 10.00 H new ATOM 0 HA VAL A 24 14.757 1.201 1.001 1.00 10.00 H new ATOM 0 HB VAL A 24 12.202 0.042 2.237 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.667 1.580 4.132 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.976 0.390 3.935 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.199 2.060 3.363 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.410 2.399 2.149 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.936 2.880 1.370 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.807 1.796 0.523 1.00 10.00 H new ATOM 410 N LEU A 25 14.340 -1.958 1.722 1.00 10.00 N ATOM 411 CA LEU A 25 15.041 -3.144 2.303 1.00 10.00 C ATOM 412 C LEU A 25 16.419 -3.317 1.645 1.00 10.00 C ATOM 413 O LEU A 25 17.379 -3.695 2.290 1.00 10.00 O ATOM 414 CB LEU A 25 14.126 -4.332 1.977 1.00 10.00 C ATOM 415 CG LEU A 25 14.806 -5.650 2.361 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.105 -5.660 3.862 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.879 -6.819 2.019 1.00 10.00 C ATOM 0 H LEU A 25 13.465 -2.171 1.243 1.00 10.00 H new ATOM 0 HA LEU A 25 15.216 -3.047 3.374 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.183 -4.232 2.515 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.888 -4.335 0.913 1.00 10.00 H new ATOM 0 HG LEU A 25 15.740 -5.748 1.807 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.589 -6.599 4.130 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.766 -4.829 4.107 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.174 -5.559 4.419 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.361 -7.758 2.292 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.945 -6.717 2.572 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.669 -6.816 0.949 1.00 10.00 H new ATOM 429 N GLY A 26 16.518 -3.040 0.366 1.00 10.00 N ATOM 430 CA GLY A 26 17.827 -3.185 -0.339 1.00 10.00 C ATOM 431 C GLY A 26 18.717 -1.971 -0.044 1.00 10.00 C ATOM 432 O GLY A 26 19.873 -2.116 0.307 1.00 10.00 O ATOM 0 H GLY A 26 15.746 -2.719 -0.219 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.325 -4.099 -0.015 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.663 -3.274 -1.413 1.00 10.00 H new ATOM 436 N TRP A 27 18.192 -0.777 -0.189 1.00 10.00 N ATOM 437 CA TRP A 27 19.013 0.447 0.078 1.00 10.00 C ATOM 438 C TRP A 27 18.234 1.436 0.953 1.00 10.00 C ATOM 439 O TRP A 27 17.060 1.677 0.737 1.00 10.00 O ATOM 440 CB TRP A 27 19.287 1.059 -1.302 1.00 10.00 C ATOM 441 CG TRP A 27 20.155 0.138 -2.100 1.00 10.00 C ATOM 442 CD1 TRP A 27 21.508 0.133 -2.081 1.00 10.00 C ATOM 443 CD2 TRP A 27 19.755 -0.909 -3.030 1.00 10.00 C ATOM 444 NE1 TRP A 27 21.964 -0.850 -2.940 1.00 10.00 N ATOM 445 CE2 TRP A 27 20.920 -1.521 -3.549 1.00 10.00 C ATOM 446 CE3 TRP A 27 18.506 -1.383 -3.470 1.00 10.00 C ATOM 447 CZ2 TRP A 27 20.848 -2.566 -4.470 1.00 10.00 C ATOM 448 CZ3 TRP A 27 18.429 -2.435 -4.396 1.00 10.00 C ATOM 449 CH2 TRP A 27 19.599 -3.024 -4.896 1.00 10.00 C ATOM 0 H TRP A 27 17.231 -0.598 -0.480 1.00 10.00 H new ATOM 0 HA TRP A 27 19.934 0.209 0.610 1.00 10.00 H new ATOM 0 HB2 TRP A 27 18.347 1.233 -1.826 1.00 10.00 H new ATOM 0 HB3 TRP A 27 19.774 2.028 -1.190 1.00 10.00 H new ATOM 0 HD1 TRP A 27 22.130 0.790 -1.491 1.00 10.00 H new ATOM 0 HE1 TRP A 27 22.950 -1.055 -3.104 1.00 10.00 H new ATOM 0 HE3 TRP A 27 17.599 -0.934 -3.092 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 21.752 -3.018 -4.851 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 17.464 -2.792 -4.725 1.00 10.00 H new ATOM 0 HH2 TRP A 27 19.535 -3.832 -5.610 1.00 10.00 H new ATOM 460 N ALA A 28 18.883 2.014 1.934 1.00 10.00 N ATOM 461 CA ALA A 28 18.191 2.994 2.827 1.00 10.00 C ATOM 462 C ALA A 28 18.998 4.297 2.913 1.00 10.00 C ATOM 463 O ALA A 28 18.413 5.346 2.697 1.00 10.00 O ATOM 464 CB ALA A 28 18.123 2.309 4.194 1.00 10.00 C ATOM 465 OXT ALA A 28 20.186 4.225 3.192 1.00 10.00 O ATOM 0 H ALA A 28 19.865 1.849 2.155 1.00 10.00 H new ATOM 0 HA ALA A 28 17.201 3.260 2.458 1.00 10.00 H new ATOM 0 HB1 ALA A 28 17.627 2.968 4.907 1.00 10.00 H new ATOM 0 HB2 ALA A 28 17.561 1.379 4.107 1.00 10.00 H new ATOM 0 HB3 ALA A 28 19.133 2.092 4.543 1.00 10.00 H new TER 471 ALA A 28