USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 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 HD1:sc= -0.0819 X(o=-0.16,f=-0.014) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.0817 X(o=-0.16,f=0) USER MOD Single : A 1 SER N :NH3+ -147:sc= 0.23 (180deg=0.0347) USER MOD Single : A 1 SER OG : rot 180:sc= 0.141 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) 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+ -103:sc= 0.0197 (180deg=-0.007) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.0045) 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 -17.700 11.509 2.834 1.00 10.00 N ATOM 2 CA SER A 1 -17.457 10.034 2.874 1.00 10.00 C ATOM 3 C SER A 1 -18.172 9.343 1.706 1.00 10.00 C ATOM 4 O SER A 1 -19.172 9.827 1.208 1.00 10.00 O ATOM 5 CB SER A 1 -18.036 9.565 4.214 1.00 10.00 C ATOM 6 OG SER A 1 -19.337 10.115 4.389 1.00 10.00 O ATOM 0 H1 SER A 1 -16.863 12.009 3.197 1.00 10.00 H new ATOM 0 H2 SER A 1 -17.881 11.804 1.853 1.00 10.00 H new ATOM 0 H3 SER A 1 -18.525 11.741 3.424 1.00 10.00 H new ATOM 0 HA SER A 1 -16.398 9.792 2.784 1.00 10.00 H new ATOM 0 HB2 SER A 1 -18.084 8.476 4.240 1.00 10.00 H new ATOM 0 HB3 SER A 1 -17.386 9.876 5.032 1.00 10.00 H new ATOM 0 HG SER A 1 -19.707 9.813 5.245 1.00 10.00 H new ATOM 14 N GLY A 2 -17.665 8.216 1.267 1.00 10.00 N ATOM 15 CA GLY A 2 -18.310 7.489 0.132 1.00 10.00 C ATOM 16 C GLY A 2 -19.027 6.245 0.664 1.00 10.00 C ATOM 17 O GLY A 2 -19.966 6.343 1.431 1.00 10.00 O ATOM 0 H GLY A 2 -16.831 7.769 1.647 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -19.020 8.142 -0.375 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -17.559 7.202 -0.604 1.00 10.00 H new ATOM 21 N ASN A 3 -18.590 5.076 0.261 1.00 10.00 N ATOM 22 CA ASN A 3 -19.243 3.819 0.742 1.00 10.00 C ATOM 23 C ASN A 3 -18.191 2.860 1.318 1.00 10.00 C ATOM 24 O ASN A 3 -18.081 2.705 2.520 1.00 10.00 O ATOM 25 CB ASN A 3 -19.911 3.214 -0.498 1.00 10.00 C ATOM 26 CG ASN A 3 -21.340 3.750 -0.626 1.00 10.00 C ATOM 27 OD1 ASN A 3 -22.215 3.359 0.120 1.00 10.00 O ATOM 28 ND2 ASN A 3 -21.616 4.632 -1.546 1.00 10.00 N ATOM 0 H ASN A 3 -17.809 4.939 -0.381 1.00 10.00 H new ATOM 0 HA ASN A 3 -19.965 4.007 1.537 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -19.337 3.463 -1.391 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -19.925 2.127 -0.422 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -22.566 4.993 -1.638 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -20.882 4.961 -2.173 1.00 10.00 H new ATOM 35 N TYR A 4 -17.425 2.212 0.473 1.00 10.00 N ATOM 36 CA TYR A 4 -16.382 1.255 0.974 1.00 10.00 C ATOM 37 C TYR A 4 -15.052 1.402 0.209 1.00 10.00 C ATOM 38 O TYR A 4 -14.100 0.698 0.489 1.00 10.00 O ATOM 39 CB TYR A 4 -16.971 -0.148 0.758 1.00 10.00 C ATOM 40 CG TYR A 4 -17.614 -0.256 -0.609 1.00 10.00 C ATOM 41 CD1 TYR A 4 -16.817 -0.395 -1.753 1.00 10.00 C ATOM 42 CD2 TYR A 4 -19.009 -0.217 -0.731 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.414 -0.493 -3.015 1.00 10.00 C ATOM 44 CE2 TYR A 4 -19.606 -0.315 -1.992 1.00 10.00 C ATOM 45 CZ TYR A 4 -18.808 -0.453 -3.135 1.00 10.00 C ATOM 46 OH TYR A 4 -19.397 -0.552 -4.380 1.00 10.00 O ATOM 0 H TYR A 4 -17.475 2.303 -0.542 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.150 1.449 2.021 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -16.185 -0.897 0.855 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.710 -0.360 1.530 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -15.741 -0.427 -1.661 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -19.624 -0.111 0.150 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -16.799 -0.600 -3.896 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -20.682 -0.284 -2.084 1.00 10.00 H new ATOM 0 HH TYR A 4 -20.371 -0.508 -4.285 1.00 10.00 H new ATOM 56 N VAL A 5 -14.971 2.300 -0.749 1.00 10.00 N ATOM 57 CA VAL A 5 -13.690 2.467 -1.510 1.00 10.00 C ATOM 58 C VAL A 5 -12.571 2.926 -0.564 1.00 10.00 C ATOM 59 O VAL A 5 -11.458 2.444 -0.643 1.00 10.00 O ATOM 60 CB VAL A 5 -13.977 3.514 -2.601 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.297 4.874 -1.973 1.00 10.00 C ATOM 62 CG2 VAL A 5 -12.750 3.653 -3.509 1.00 10.00 C ATOM 0 H VAL A 5 -15.730 2.919 -1.034 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.354 1.532 -1.957 1.00 10.00 H new ATOM 0 HB VAL A 5 -14.837 3.184 -3.183 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.497 5.600 -2.761 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.175 4.782 -1.333 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -13.447 5.209 -1.378 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -12.952 4.394 -4.282 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -11.893 3.971 -2.916 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.532 2.692 -3.975 1.00 10.00 H new ATOM 72 N LEU A 6 -12.858 3.829 0.349 1.00 10.00 N ATOM 73 CA LEU A 6 -11.803 4.277 1.312 1.00 10.00 C ATOM 74 C LEU A 6 -11.380 3.080 2.167 1.00 10.00 C ATOM 75 O LEU A 6 -10.210 2.872 2.430 1.00 10.00 O ATOM 76 CB LEU A 6 -12.462 5.363 2.175 1.00 10.00 C ATOM 77 CG LEU A 6 -11.491 6.534 2.387 1.00 10.00 C ATOM 78 CD1 LEU A 6 -10.197 6.030 3.032 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.169 7.189 1.040 1.00 10.00 C ATOM 0 H LEU A 6 -13.770 4.270 0.466 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.913 4.665 0.817 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.372 5.719 1.692 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.755 4.945 3.138 1.00 10.00 H new ATOM 0 HG LEU A 6 -11.958 7.267 3.045 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -9.514 6.867 3.179 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -10.424 5.574 3.995 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -9.730 5.290 2.381 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.480 8.019 1.195 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.709 6.454 0.379 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -12.088 7.560 0.587 1.00 10.00 H new ATOM 91 N ASP A 7 -12.332 2.272 2.571 1.00 10.00 N ATOM 92 CA ASP A 7 -12.003 1.056 3.376 1.00 10.00 C ATOM 93 C ASP A 7 -11.180 0.087 2.517 1.00 10.00 C ATOM 94 O ASP A 7 -10.334 -0.625 3.014 1.00 10.00 O ATOM 95 CB ASP A 7 -13.358 0.433 3.736 1.00 10.00 C ATOM 96 CG ASP A 7 -13.615 0.582 5.237 1.00 10.00 C ATOM 97 OD1 ASP A 7 -14.094 1.631 5.636 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.331 -0.357 5.962 1.00 10.00 O ATOM 0 H ASP A 7 -13.325 2.404 2.376 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.419 1.287 4.267 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -14.154 0.919 3.172 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.369 -0.621 3.459 1.00 10.00 H new ATOM 103 N LEU A 8 -11.429 0.068 1.225 1.00 10.00 N ATOM 104 CA LEU A 8 -10.673 -0.841 0.306 1.00 10.00 C ATOM 105 C LEU A 8 -9.273 -0.283 0.020 1.00 10.00 C ATOM 106 O LEU A 8 -8.339 -1.034 -0.191 1.00 10.00 O ATOM 107 CB LEU A 8 -11.505 -0.888 -0.979 1.00 10.00 C ATOM 108 CG LEU A 8 -11.964 -2.326 -1.229 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.458 -2.447 -0.924 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.711 -2.697 -2.694 1.00 10.00 C ATOM 0 H LEU A 8 -12.130 0.650 0.767 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.530 -1.831 0.740 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.368 -0.228 -0.892 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.914 -0.530 -1.822 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.405 -3.001 -0.581 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.784 -3.472 -1.102 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.639 -2.185 0.118 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.017 -1.771 -1.570 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.038 -3.721 -2.872 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.268 -2.021 -3.342 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.646 -2.613 -2.912 1.00 10.00 H new ATOM 122 N ILE A 9 -9.116 1.024 0.022 1.00 10.00 N ATOM 123 CA ILE A 9 -7.763 1.626 -0.233 1.00 10.00 C ATOM 124 C ILE A 9 -6.726 0.987 0.703 1.00 10.00 C ATOM 125 O ILE A 9 -5.559 0.892 0.376 1.00 10.00 O ATOM 126 CB ILE A 9 -7.923 3.126 0.060 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.649 3.803 -1.111 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.547 3.778 0.255 1.00 10.00 C ATOM 129 CD1 ILE A 9 -7.728 3.879 -2.334 1.00 10.00 C ATOM 0 H ILE A 9 -9.864 1.697 0.189 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.417 1.458 -1.253 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.506 3.248 0.973 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.551 3.244 -1.361 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -8.965 4.805 -0.822 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.674 4.841 0.462 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -6.035 3.304 1.092 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.954 3.653 -0.651 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.255 4.361 -3.157 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -6.839 4.458 -2.084 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.434 2.872 -2.631 1.00 10.00 H new ATOM 141 N TYR A 10 -7.161 0.528 1.853 1.00 10.00 N ATOM 142 CA TYR A 10 -6.223 -0.139 2.812 1.00 10.00 C ATOM 143 C TYR A 10 -5.483 -1.285 2.098 1.00 10.00 C ATOM 144 O TYR A 10 -4.308 -1.511 2.321 1.00 10.00 O ATOM 145 CB TYR A 10 -7.124 -0.652 3.959 1.00 10.00 C ATOM 146 CG TYR A 10 -7.291 -2.162 3.908 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.285 -2.738 3.103 1.00 10.00 C ATOM 148 CD2 TYR A 10 -6.455 -2.982 4.675 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.439 -4.129 3.067 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.609 -4.373 4.637 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.601 -4.947 3.833 1.00 10.00 C ATOM 152 OH TYR A 10 -7.752 -6.319 3.799 1.00 10.00 O ATOM 0 H TYR A 10 -8.129 0.587 2.170 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.452 0.529 3.195 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.692 -0.366 4.918 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -8.102 -0.175 3.895 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.932 -2.108 2.511 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.690 -2.541 5.297 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -9.205 -4.571 2.447 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.962 -5.004 5.228 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.089 -6.736 4.388 1.00 10.00 H new ATOM 162 N SER A 11 -6.166 -1.986 1.221 1.00 10.00 N ATOM 163 CA SER A 11 -5.519 -3.096 0.461 1.00 10.00 C ATOM 164 C SER A 11 -4.682 -2.497 -0.673 1.00 10.00 C ATOM 165 O SER A 11 -3.558 -2.902 -0.904 1.00 10.00 O ATOM 166 CB SER A 11 -6.674 -3.937 -0.091 1.00 10.00 C ATOM 167 OG SER A 11 -6.164 -5.170 -0.590 1.00 10.00 O ATOM 0 H SER A 11 -7.150 -1.832 1.001 1.00 10.00 H new ATOM 0 HA SER A 11 -4.854 -3.704 1.075 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.409 -4.125 0.692 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.186 -3.394 -0.885 1.00 10.00 H new ATOM 0 HG SER A 11 -6.902 -5.711 -0.942 1.00 10.00 H new ATOM 173 N LEU A 12 -5.216 -1.510 -1.358 1.00 10.00 N ATOM 174 CA LEU A 12 -4.446 -0.848 -2.458 1.00 10.00 C ATOM 175 C LEU A 12 -3.121 -0.316 -1.900 1.00 10.00 C ATOM 176 O LEU A 12 -2.097 -0.348 -2.557 1.00 10.00 O ATOM 177 CB LEU A 12 -5.332 0.310 -2.936 1.00 10.00 C ATOM 178 CG LEU A 12 -5.928 -0.018 -4.308 1.00 10.00 C ATOM 179 CD1 LEU A 12 -6.908 1.085 -4.715 1.00 10.00 C ATOM 180 CD2 LEU A 12 -4.808 -0.108 -5.350 1.00 10.00 C ATOM 0 H LEU A 12 -6.152 -1.136 -1.201 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.210 -1.531 -3.274 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.131 0.488 -2.216 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.746 1.227 -2.995 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.451 -0.973 -4.254 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -7.333 0.852 -5.692 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -7.708 1.151 -3.978 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.382 2.038 -4.766 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.236 -0.342 -6.325 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -4.283 0.846 -5.403 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.107 -0.892 -5.064 1.00 10.00 H new ATOM 192 N HIS A 13 -3.144 0.155 -0.680 1.00 10.00 N ATOM 193 CA HIS A 13 -1.904 0.680 -0.036 1.00 10.00 C ATOM 194 C HIS A 13 -0.875 -0.449 0.128 1.00 10.00 C ATOM 195 O HIS A 13 0.313 -0.236 -0.017 1.00 10.00 O ATOM 196 CB HIS A 13 -2.358 1.203 1.331 1.00 10.00 C ATOM 197 CG HIS A 13 -1.323 2.144 1.876 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.249 1.703 2.632 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.180 3.506 1.780 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.485 2.783 2.960 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.039 3.908 2.467 1.00 10.00 N ATOM 0 H HIS A 13 -3.979 0.198 -0.096 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.426 1.459 -0.629 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.316 1.714 1.237 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.507 0.371 2.019 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.852 4.166 1.251 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.388 2.744 3.550 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.320 4.857 2.572 1.00 10.00 H new ATOM 209 N LYS A 14 -1.328 -1.650 0.412 1.00 10.00 N ATOM 210 CA LYS A 14 -0.377 -2.798 0.565 1.00 10.00 C ATOM 211 C LYS A 14 0.350 -3.043 -0.759 1.00 10.00 C ATOM 212 O LYS A 14 1.497 -3.448 -0.780 1.00 10.00 O ATOM 213 CB LYS A 14 -1.238 -4.013 0.935 1.00 10.00 C ATOM 214 CG LYS A 14 -1.985 -3.760 2.252 1.00 10.00 C ATOM 215 CD LYS A 14 -1.031 -3.164 3.294 1.00 10.00 C ATOM 216 CE LYS A 14 -1.508 -3.533 4.704 1.00 10.00 C ATOM 217 NZ LYS A 14 -2.640 -2.606 4.992 1.00 10.00 N ATOM 0 H LYS A 14 -2.312 -1.883 0.544 1.00 10.00 H new ATOM 0 HA LYS A 14 0.378 -2.603 1.326 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -1.953 -4.216 0.138 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -0.608 -4.897 1.031 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -2.819 -3.080 2.081 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.406 -4.694 2.625 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.020 -3.539 3.132 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.990 -2.080 3.186 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -1.830 -4.573 4.751 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -0.707 -3.414 5.434 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -2.317 -1.851 5.630 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -2.980 -2.186 4.103 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -3.414 -3.133 5.444 1.00 10.00 H new ATOM 231 N GLN A 15 -0.307 -2.777 -1.861 1.00 10.00 N ATOM 232 CA GLN A 15 0.345 -2.966 -3.195 1.00 10.00 C ATOM 233 C GLN A 15 1.476 -1.947 -3.339 1.00 10.00 C ATOM 234 O GLN A 15 2.568 -2.271 -3.762 1.00 10.00 O ATOM 235 CB GLN A 15 -0.757 -2.716 -4.231 1.00 10.00 C ATOM 236 CG GLN A 15 -0.399 -3.422 -5.544 1.00 10.00 C ATOM 237 CD GLN A 15 -0.983 -4.839 -5.546 1.00 10.00 C ATOM 238 OE1 GLN A 15 -0.259 -5.805 -5.414 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.271 -5.004 -5.689 1.00 10.00 N ATOM 0 H GLN A 15 -1.268 -2.437 -1.895 1.00 10.00 H new ATOM 0 HA GLN A 15 0.776 -3.959 -3.321 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.712 -3.085 -3.857 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.873 -1.646 -4.402 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -0.789 -2.856 -6.390 1.00 10.00 H new ATOM 0 HG3 GLN A 15 0.684 -3.465 -5.661 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -2.880 -4.193 -5.800 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.668 -5.944 -5.690 1.00 10.00 H new ATOM 248 N ILE A 16 1.220 -0.724 -2.950 1.00 10.00 N ATOM 249 CA ILE A 16 2.277 0.329 -3.015 1.00 10.00 C ATOM 250 C ILE A 16 3.392 -0.029 -2.025 1.00 10.00 C ATOM 251 O ILE A 16 4.561 0.187 -2.280 1.00 10.00 O ATOM 252 CB ILE A 16 1.571 1.631 -2.607 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.675 2.105 -3.756 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.605 2.716 -2.291 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.650 2.623 -3.194 1.00 10.00 C ATOM 0 H ILE A 16 0.320 -0.409 -2.589 1.00 10.00 H new ATOM 0 HA ILE A 16 2.732 0.423 -4.001 1.00 10.00 H new ATOM 0 HB ILE A 16 0.967 1.444 -1.719 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.175 2.893 -4.319 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.491 1.284 -4.450 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.093 3.634 -2.003 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.242 2.384 -1.471 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.217 2.903 -3.173 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.286 2.960 -4.013 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.152 1.823 -2.650 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.458 3.456 -2.518 1.00 10.00 H new ATOM 267 N ASN A 17 3.022 -0.599 -0.905 1.00 10.00 N ATOM 268 CA ASN A 17 4.034 -1.008 0.113 1.00 10.00 C ATOM 269 C ASN A 17 4.861 -2.188 -0.411 1.00 10.00 C ATOM 270 O ASN A 17 6.038 -2.295 -0.132 1.00 10.00 O ATOM 271 CB ASN A 17 3.222 -1.425 1.345 1.00 10.00 C ATOM 272 CG ASN A 17 3.465 -0.425 2.475 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.242 -0.683 3.371 1.00 10.00 O ATOM 274 ND2 ASN A 17 2.832 0.715 2.469 1.00 10.00 N ATOM 0 H ASN A 17 2.054 -0.799 -0.652 1.00 10.00 H new ATOM 0 HA ASN A 17 4.734 -0.205 0.344 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.161 -1.462 1.099 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.511 -2.427 1.663 1.00 10.00 H new ATOM 0 HD21 ASN A 17 2.990 1.390 3.217 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.179 0.932 1.716 1.00 10.00 H new ATOM 281 N ARG A 18 4.256 -3.068 -1.179 1.00 10.00 N ATOM 282 CA ARG A 18 5.009 -4.239 -1.737 1.00 10.00 C ATOM 283 C ARG A 18 6.187 -3.749 -2.591 1.00 10.00 C ATOM 284 O ARG A 18 7.269 -4.304 -2.549 1.00 10.00 O ATOM 285 CB ARG A 18 3.998 -4.997 -2.603 1.00 10.00 C ATOM 286 CG ARG A 18 3.262 -6.028 -1.746 1.00 10.00 C ATOM 287 CD ARG A 18 2.103 -6.628 -2.549 1.00 10.00 C ATOM 288 NE ARG A 18 0.899 -6.472 -1.681 1.00 10.00 N ATOM 289 CZ ARG A 18 -0.264 -6.906 -2.091 1.00 10.00 C ATOM 290 NH1 ARG A 18 -0.511 -8.189 -2.110 1.00 10.00 N ATOM 291 NH2 ARG A 18 -1.176 -6.057 -2.482 1.00 10.00 N ATOM 0 H ARG A 18 3.272 -3.025 -1.443 1.00 10.00 H new ATOM 0 HA ARG A 18 5.422 -4.873 -0.952 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.285 -4.299 -3.043 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.510 -5.493 -3.428 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.949 -6.815 -1.436 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.884 -5.558 -0.838 1.00 10.00 H new ATOM 0 HD2 ARG A 18 1.973 -6.109 -3.499 1.00 10.00 H new ATOM 0 HD3 ARG A 18 2.287 -7.677 -2.781 1.00 10.00 H new ATOM 0 HE ARG A 18 0.984 -6.027 -0.767 1.00 10.00 H new ATOM 0 HH11 ARG A 18 0.203 -8.850 -1.805 1.00 10.00 H new ATOM 0 HH12 ARG A 18 -1.418 -8.529 -2.430 1.00 10.00 H new ATOM 0 HH21 ARG A 18 -0.981 -5.056 -2.467 1.00 10.00 H new ATOM 0 HH22 ARG A 18 -2.084 -6.395 -2.802 1.00 10.00 H new ATOM 305 N GLY A 19 5.983 -2.704 -3.353 1.00 10.00 N ATOM 306 CA GLY A 19 7.088 -2.158 -4.198 1.00 10.00 C ATOM 307 C GLY A 19 7.939 -1.192 -3.360 1.00 10.00 C ATOM 308 O GLY A 19 9.086 -0.938 -3.672 1.00 10.00 O ATOM 0 H GLY A 19 5.097 -2.205 -3.426 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.707 -2.971 -4.577 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.677 -1.640 -5.065 1.00 10.00 H new ATOM 312 N LEU A 20 7.383 -0.653 -2.301 1.00 10.00 N ATOM 313 CA LEU A 20 8.151 0.297 -1.438 1.00 10.00 C ATOM 314 C LEU A 20 9.068 -0.471 -0.477 1.00 10.00 C ATOM 315 O LEU A 20 10.181 -0.058 -0.210 1.00 10.00 O ATOM 316 CB LEU A 20 7.078 1.075 -0.664 1.00 10.00 C ATOM 317 CG LEU A 20 7.732 1.976 0.390 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.691 2.957 -0.289 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.645 2.758 1.132 1.00 10.00 C ATOM 0 H LEU A 20 6.426 -0.832 -1.997 1.00 10.00 H new ATOM 0 HA LEU A 20 8.796 0.957 -2.019 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.488 1.679 -1.354 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.391 0.379 -0.182 1.00 10.00 H new ATOM 0 HG LEU A 20 8.289 1.360 1.096 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.153 3.595 0.465 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.465 2.402 -0.818 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.139 3.574 -0.998 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.107 3.400 1.882 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.089 3.371 0.422 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.964 2.061 1.620 1.00 10.00 H new ATOM 331 N LYS A 21 8.603 -1.577 0.045 1.00 10.00 N ATOM 332 CA LYS A 21 9.436 -2.379 1.000 1.00 10.00 C ATOM 333 C LYS A 21 10.718 -2.891 0.326 1.00 10.00 C ATOM 334 O LYS A 21 11.744 -3.015 0.964 1.00 10.00 O ATOM 335 CB LYS A 21 8.544 -3.548 1.451 1.00 10.00 C ATOM 336 CG LYS A 21 8.270 -4.497 0.277 1.00 10.00 C ATOM 337 CD LYS A 21 7.562 -5.756 0.784 1.00 10.00 C ATOM 338 CE LYS A 21 8.519 -6.951 0.705 1.00 10.00 C ATOM 339 NZ LYS A 21 7.644 -8.145 0.506 1.00 10.00 N ATOM 0 H LYS A 21 7.679 -1.963 -0.148 1.00 10.00 H new ATOM 0 HA LYS A 21 9.762 -1.775 1.847 1.00 10.00 H new ATOM 0 HB2 LYS A 21 9.029 -4.092 2.261 1.00 10.00 H new ATOM 0 HB3 LYS A 21 7.602 -3.164 1.844 1.00 10.00 H new ATOM 0 HG2 LYS A 21 7.653 -3.998 -0.470 1.00 10.00 H new ATOM 0 HG3 LYS A 21 9.207 -4.767 -0.211 1.00 10.00 H new ATOM 0 HD2 LYS A 21 7.230 -5.610 1.812 1.00 10.00 H new ATOM 0 HD3 LYS A 21 6.671 -5.950 0.186 1.00 10.00 H new ATOM 0 HE2 LYS A 21 9.223 -6.837 -0.120 1.00 10.00 H new ATOM 0 HE3 LYS A 21 9.109 -7.043 1.617 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.233 -9.000 0.443 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 6.989 -8.233 1.309 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 7.100 -8.034 -0.373 1.00 10.00 H new ATOM 353 N LYS A 22 10.671 -3.177 -0.952 1.00 10.00 N ATOM 354 CA LYS A 22 11.899 -3.670 -1.655 1.00 10.00 C ATOM 355 C LYS A 22 12.859 -2.504 -1.936 1.00 10.00 C ATOM 356 O LYS A 22 14.045 -2.702 -2.114 1.00 10.00 O ATOM 357 CB LYS A 22 11.407 -4.321 -2.956 1.00 10.00 C ATOM 358 CG LYS A 22 10.912 -3.253 -3.938 1.00 10.00 C ATOM 359 CD LYS A 22 11.900 -3.127 -5.102 1.00 10.00 C ATOM 360 CE LYS A 22 11.219 -2.423 -6.280 1.00 10.00 C ATOM 361 NZ LYS A 22 12.072 -2.734 -7.464 1.00 10.00 N ATOM 0 H LYS A 22 9.840 -3.091 -1.538 1.00 10.00 H new ATOM 0 HA LYS A 22 12.455 -4.386 -1.050 1.00 10.00 H new ATOM 0 HB2 LYS A 22 12.215 -4.895 -3.410 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.602 -5.023 -2.737 1.00 10.00 H new ATOM 0 HG2 LYS A 22 9.924 -3.520 -4.314 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.811 -2.295 -3.428 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.779 -2.564 -4.787 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.247 -4.115 -5.407 1.00 10.00 H new ATOM 0 HE2 LYS A 22 10.201 -2.786 -6.421 1.00 10.00 H new ATOM 0 HE3 LYS A 22 11.154 -1.348 -6.113 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 11.668 -2.285 -8.311 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 13.033 -2.371 -7.304 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.110 -3.764 -7.604 1.00 10.00 H new ATOM 375 N ILE A 23 12.360 -1.293 -1.952 1.00 10.00 N ATOM 376 CA ILE A 23 13.251 -0.114 -2.190 1.00 10.00 C ATOM 377 C ILE A 23 14.019 0.197 -0.903 1.00 10.00 C ATOM 378 O ILE A 23 15.192 0.512 -0.929 1.00 10.00 O ATOM 379 CB ILE A 23 12.314 1.042 -2.571 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.745 0.805 -3.978 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.083 2.368 -2.547 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.877 0.813 -5.013 1.00 10.00 C ATOM 0 H ILE A 23 11.375 -1.069 -1.811 1.00 10.00 H new ATOM 0 HA ILE A 23 13.986 -0.290 -2.975 1.00 10.00 H new ATOM 0 HB ILE A 23 11.496 1.088 -1.852 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.219 -0.149 -4.010 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.016 1.579 -4.219 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.412 3.183 -2.818 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.478 2.541 -1.546 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.907 2.324 -3.260 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.463 0.644 -6.007 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.384 1.778 -4.990 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.590 0.023 -4.778 1.00 10.00 H new ATOM 394 N VAL A 24 13.361 0.089 0.222 1.00 10.00 N ATOM 395 CA VAL A 24 14.041 0.353 1.528 1.00 10.00 C ATOM 396 C VAL A 24 14.862 -0.878 1.938 1.00 10.00 C ATOM 397 O VAL A 24 15.893 -0.766 2.572 1.00 10.00 O ATOM 398 CB VAL A 24 12.907 0.610 2.531 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.494 0.855 3.924 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.105 1.843 2.098 1.00 10.00 C ATOM 0 H VAL A 24 12.378 -0.172 0.294 1.00 10.00 H new ATOM 0 HA VAL A 24 14.727 1.198 1.479 1.00 10.00 H new ATOM 0 HB VAL A 24 12.252 -0.261 2.559 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.686 1.037 4.633 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.062 -0.020 4.239 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.152 1.723 3.894 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.301 2.023 2.812 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.763 2.712 2.065 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.681 1.672 1.109 1.00 10.00 H new ATOM 410 N LEU A 25 14.407 -2.048 1.566 1.00 10.00 N ATOM 411 CA LEU A 25 15.142 -3.304 1.912 1.00 10.00 C ATOM 412 C LEU A 25 16.478 -3.376 1.154 1.00 10.00 C ATOM 413 O LEU A 25 17.435 -3.948 1.636 1.00 10.00 O ATOM 414 CB LEU A 25 14.205 -4.438 1.473 1.00 10.00 C ATOM 415 CG LEU A 25 14.919 -5.791 1.574 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.398 -6.021 3.010 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.949 -6.907 1.180 1.00 10.00 C ATOM 0 H LEU A 25 13.549 -2.188 1.032 1.00 10.00 H new ATOM 0 HA LEU A 25 15.387 -3.361 2.973 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.312 -4.443 2.098 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.875 -4.269 0.448 1.00 10.00 H new ATOM 0 HG LEU A 25 15.778 -5.794 0.903 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.904 -6.984 3.075 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.089 -5.228 3.294 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.542 -6.015 3.684 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.454 -7.870 1.251 1.00 10.00 H new ATOM 0 HD22 LEU A 25 13.091 -6.897 1.852 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.610 -6.750 0.156 1.00 10.00 H new ATOM 429 N GLY A 26 16.541 -2.808 -0.029 1.00 10.00 N ATOM 430 CA GLY A 26 17.810 -2.846 -0.825 1.00 10.00 C ATOM 431 C GLY A 26 18.940 -2.152 -0.054 1.00 10.00 C ATOM 432 O GLY A 26 19.677 -2.784 0.680 1.00 10.00 O ATOM 0 H GLY A 26 15.766 -2.319 -0.478 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.085 -3.880 -1.036 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.660 -2.354 -1.786 1.00 10.00 H new ATOM 436 N TRP A 27 19.085 -0.860 -0.219 1.00 10.00 N ATOM 437 CA TRP A 27 20.172 -0.122 0.501 1.00 10.00 C ATOM 438 C TRP A 27 19.988 1.394 0.341 1.00 10.00 C ATOM 439 O TRP A 27 19.180 1.844 -0.449 1.00 10.00 O ATOM 440 CB TRP A 27 21.487 -0.587 -0.147 1.00 10.00 C ATOM 441 CG TRP A 27 21.589 -0.070 -1.551 1.00 10.00 C ATOM 442 CD1 TRP A 27 20.898 -0.551 -2.611 1.00 10.00 C ATOM 443 CD2 TRP A 27 22.420 1.013 -2.061 1.00 10.00 C ATOM 444 NE1 TRP A 27 21.249 0.170 -3.737 1.00 10.00 N ATOM 445 CE2 TRP A 27 22.185 1.144 -3.449 1.00 10.00 C ATOM 446 CE3 TRP A 27 23.345 1.885 -1.459 1.00 10.00 C ATOM 447 CZ2 TRP A 27 22.843 2.108 -4.214 1.00 10.00 C ATOM 448 CZ3 TRP A 27 24.010 2.855 -2.226 1.00 10.00 C ATOM 449 CH2 TRP A 27 23.760 2.966 -3.600 1.00 10.00 C ATOM 0 H TRP A 27 18.498 -0.283 -0.821 1.00 10.00 H new ATOM 0 HA TRP A 27 20.162 -0.327 1.572 1.00 10.00 H new ATOM 0 HB2 TRP A 27 22.334 -0.233 0.440 1.00 10.00 H new ATOM 0 HB3 TRP A 27 21.534 -1.676 -0.149 1.00 10.00 H new ATOM 0 HD1 TRP A 27 20.189 -1.365 -2.582 1.00 10.00 H new ATOM 0 HE1 TRP A 27 20.864 0.003 -4.667 1.00 10.00 H new ATOM 0 HE3 TRP A 27 23.545 1.808 -0.400 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 22.645 2.191 -5.273 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 24.718 3.520 -1.754 1.00 10.00 H new ATOM 0 HH2 TRP A 27 24.275 3.714 -4.184 1.00 10.00 H new ATOM 460 N ALA A 28 20.741 2.173 1.092 1.00 10.00 N ATOM 461 CA ALA A 28 20.646 3.672 1.019 1.00 10.00 C ATOM 462 C ALA A 28 19.316 4.163 1.616 1.00 10.00 C ATOM 463 O ALA A 28 19.352 4.719 2.702 1.00 10.00 O ATOM 464 CB ALA A 28 20.754 4.035 -0.470 1.00 10.00 C ATOM 465 OXT ALA A 28 18.287 3.976 0.984 1.00 10.00 O ATOM 0 H ALA A 28 21.427 1.827 1.762 1.00 10.00 H new ATOM 0 HA ALA A 28 21.438 4.150 1.596 1.00 10.00 H new ATOM 0 HB1 ALA A 28 20.691 5.117 -0.586 1.00 10.00 H new ATOM 0 HB2 ALA A 28 21.708 3.683 -0.862 1.00 10.00 H new ATOM 0 HB3 ALA A 28 19.940 3.563 -1.020 1.00 10.00 H new TER 471 ALA A 28