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 :FLIP no HD1:sc= 0 X(o=-0.02,f=0) USER MOD Set 1.2: A 17 ASN :FLIP amide:sc= 0 X(o=-0.021,f=0) USER MOD Single : A 1 SER N :NH3+ 158:sc= 0.0655 (180deg=0.00332) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0409 USER MOD Single : A 3 ASN : amide:sc= 0.61 K(o=0.61,f=-5.9!) 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= -0.358 X(o=-0.36,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 -17.869 4.767 9.419 1.00 10.00 N ATOM 2 CA SER A 1 -19.323 4.430 9.514 1.00 10.00 C ATOM 3 C SER A 1 -19.803 3.766 8.216 1.00 10.00 C ATOM 4 O SER A 1 -20.211 2.620 8.216 1.00 10.00 O ATOM 5 CB SER A 1 -20.035 5.767 9.735 1.00 10.00 C ATOM 6 OG SER A 1 -19.535 6.375 10.919 1.00 10.00 O ATOM 0 H1 SER A 1 -17.642 5.518 10.101 1.00 10.00 H new ATOM 0 H2 SER A 1 -17.302 3.922 9.633 1.00 10.00 H new ATOM 0 H3 SER A 1 -17.651 5.095 8.457 1.00 10.00 H new ATOM 0 HA SER A 1 -19.528 3.727 10.321 1.00 10.00 H new ATOM 0 HB2 SER A 1 -19.875 6.423 8.880 1.00 10.00 H new ATOM 0 HB3 SER A 1 -21.110 5.610 9.819 1.00 10.00 H new ATOM 0 HG SER A 1 -19.988 7.232 11.063 1.00 10.00 H new ATOM 14 N GLY A 2 -19.757 4.474 7.112 1.00 10.00 N ATOM 15 CA GLY A 2 -20.207 3.885 5.816 1.00 10.00 C ATOM 16 C GLY A 2 -19.026 3.832 4.845 1.00 10.00 C ATOM 17 O GLY A 2 -18.034 3.178 5.106 1.00 10.00 O ATOM 0 H GLY A 2 -19.426 5.437 7.056 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -20.604 2.883 5.978 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -21.014 4.483 5.393 1.00 10.00 H new ATOM 21 N ASN A 3 -19.128 4.522 3.730 1.00 10.00 N ATOM 22 CA ASN A 3 -18.019 4.534 2.719 1.00 10.00 C ATOM 23 C ASN A 3 -17.755 3.121 2.175 1.00 10.00 C ATOM 24 O ASN A 3 -18.426 2.168 2.531 1.00 10.00 O ATOM 25 CB ASN A 3 -16.785 5.061 3.468 1.00 10.00 C ATOM 26 CG ASN A 3 -15.936 5.925 2.530 1.00 10.00 C ATOM 27 OD1 ASN A 3 -15.776 5.610 1.366 1.00 10.00 O ATOM 28 ND2 ASN A 3 -15.376 7.009 2.992 1.00 10.00 N ATOM 0 H ASN A 3 -19.941 5.083 3.476 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.270 5.156 1.860 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -17.096 5.646 4.333 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -16.193 4.227 3.844 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -14.806 7.590 2.378 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -15.509 7.275 3.968 1.00 10.00 H new ATOM 35 N TYR A 4 -16.777 2.986 1.313 1.00 10.00 N ATOM 36 CA TYR A 4 -16.450 1.647 0.735 1.00 10.00 C ATOM 37 C TYR A 4 -15.052 1.678 0.104 1.00 10.00 C ATOM 38 O TYR A 4 -14.189 0.896 0.455 1.00 10.00 O ATOM 39 CB TYR A 4 -17.525 1.394 -0.330 1.00 10.00 C ATOM 40 CG TYR A 4 -17.208 0.123 -1.082 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.451 -1.121 -0.488 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.665 0.189 -2.371 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.153 -2.298 -1.184 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.366 -0.988 -3.066 1.00 10.00 C ATOM 45 CZ TYR A 4 -16.610 -2.232 -2.472 1.00 10.00 C ATOM 46 OH TYR A 4 -16.315 -3.392 -3.157 1.00 10.00 O ATOM 0 H TYR A 4 -16.188 3.751 0.984 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.441 0.859 1.489 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.505 1.315 0.140 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.571 2.235 -1.022 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -17.868 -1.172 0.507 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.477 1.149 -2.829 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -17.342 -3.258 -0.727 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -15.947 -0.937 -4.060 1.00 10.00 H new ATOM 0 HH TYR A 4 -15.946 -3.168 -4.037 1.00 10.00 H new ATOM 56 N VAL A 5 -14.826 2.577 -0.826 1.00 10.00 N ATOM 57 CA VAL A 5 -13.482 2.660 -1.485 1.00 10.00 C ATOM 58 C VAL A 5 -12.407 3.066 -0.466 1.00 10.00 C ATOM 59 O VAL A 5 -11.310 2.547 -0.487 1.00 10.00 O ATOM 60 CB VAL A 5 -13.611 3.715 -2.598 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.684 3.281 -3.602 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.996 5.077 -2.004 1.00 10.00 C ATOM 0 H VAL A 5 -15.512 3.255 -1.157 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.180 1.696 -1.894 1.00 10.00 H new ATOM 0 HB VAL A 5 -12.649 3.805 -3.103 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.772 4.031 -4.388 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.404 2.324 -4.043 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -15.641 3.178 -3.090 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.083 5.812 -2.805 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.951 4.991 -1.485 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.228 5.397 -1.300 1.00 10.00 H new ATOM 72 N LEU A 6 -12.715 3.974 0.434 1.00 10.00 N ATOM 73 CA LEU A 6 -11.702 4.388 1.459 1.00 10.00 C ATOM 74 C LEU A 6 -11.274 3.164 2.274 1.00 10.00 C ATOM 75 O LEU A 6 -10.100 2.945 2.512 1.00 10.00 O ATOM 76 CB LEU A 6 -12.417 5.410 2.351 1.00 10.00 C ATOM 77 CG LEU A 6 -11.384 6.304 3.044 1.00 10.00 C ATOM 78 CD1 LEU A 6 -11.983 7.692 3.283 1.00 10.00 C ATOM 79 CD2 LEU A 6 -10.988 5.684 4.389 1.00 10.00 C ATOM 0 H LEU A 6 -13.618 4.443 0.502 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.804 4.814 1.011 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.095 6.018 1.752 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.024 4.895 3.096 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.502 6.393 2.409 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.246 8.326 3.776 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.263 8.137 2.328 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.866 7.603 3.915 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.253 6.321 4.881 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -11.871 5.593 5.022 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -10.558 4.696 4.222 1.00 10.00 H new ATOM 91 N ASP A 7 -12.221 2.356 2.681 1.00 10.00 N ATOM 92 CA ASP A 7 -11.885 1.127 3.460 1.00 10.00 C ATOM 93 C ASP A 7 -11.136 0.134 2.563 1.00 10.00 C ATOM 94 O ASP A 7 -10.300 -0.613 3.025 1.00 10.00 O ATOM 95 CB ASP A 7 -13.233 0.547 3.902 1.00 10.00 C ATOM 96 CG ASP A 7 -13.313 0.545 5.430 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.741 -0.349 6.033 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.943 1.438 5.973 1.00 10.00 O ATOM 0 H ASP A 7 -13.216 2.496 2.506 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.242 1.339 4.314 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -14.049 1.138 3.486 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.347 -0.468 3.520 1.00 10.00 H new ATOM 103 N LEU A 8 -11.431 0.130 1.282 1.00 10.00 N ATOM 104 CA LEU A 8 -10.738 -0.806 0.341 1.00 10.00 C ATOM 105 C LEU A 8 -9.337 -0.285 -0.003 1.00 10.00 C ATOM 106 O LEU A 8 -8.426 -1.061 -0.227 1.00 10.00 O ATOM 107 CB LEU A 8 -11.619 -0.851 -0.910 1.00 10.00 C ATOM 108 CG LEU A 8 -12.147 -2.274 -1.099 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.626 -2.329 -0.710 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.989 -2.688 -2.565 1.00 10.00 C ATOM 0 H LEU A 8 -12.125 0.738 0.848 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.606 -1.796 0.778 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.449 -0.152 -0.811 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.046 -0.543 -1.785 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.580 -2.956 -0.465 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -14.000 -3.344 -0.845 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.739 -2.037 0.334 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.194 -1.646 -1.341 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.365 -3.702 -2.699 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.554 -2.004 -3.199 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.935 -2.652 -2.842 1.00 10.00 H new ATOM 122 N ILE A 9 -9.154 1.019 -0.034 1.00 10.00 N ATOM 123 CA ILE A 9 -7.800 1.589 -0.346 1.00 10.00 C ATOM 124 C ILE A 9 -6.742 0.924 0.545 1.00 10.00 C ATOM 125 O ILE A 9 -5.600 0.776 0.157 1.00 10.00 O ATOM 126 CB ILE A 9 -7.913 3.092 -0.043 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.591 3.802 -1.224 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.521 3.696 0.186 1.00 10.00 C ATOM 129 CD1 ILE A 9 -7.650 3.832 -2.435 1.00 10.00 C ATOM 0 H ILE A 9 -9.883 1.710 0.143 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.500 1.416 -1.380 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.509 3.227 0.860 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.515 3.287 -1.485 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -8.862 4.819 -0.940 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.617 4.761 0.399 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -6.043 3.198 1.030 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.913 3.559 -0.708 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.142 4.338 -3.266 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -6.737 4.367 -2.173 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.401 2.812 -2.728 1.00 10.00 H new ATOM 141 N TYR A 10 -7.130 0.504 1.727 1.00 10.00 N ATOM 142 CA TYR A 10 -6.167 -0.184 2.647 1.00 10.00 C ATOM 143 C TYR A 10 -5.475 -1.337 1.898 1.00 10.00 C ATOM 144 O TYR A 10 -4.283 -1.546 2.030 1.00 10.00 O ATOM 145 CB TYR A 10 -7.031 -0.689 3.827 1.00 10.00 C ATOM 146 CG TYR A 10 -7.209 -2.199 3.789 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.285 -2.767 3.092 1.00 10.00 C ATOM 148 CD2 TYR A 10 -6.302 -3.026 4.463 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.451 -4.157 3.070 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.468 -4.417 4.439 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.542 -4.982 3.743 1.00 10.00 C ATOM 152 OH TYR A 10 -7.708 -6.354 3.723 1.00 10.00 O ATOM 0 H TYR A 10 -8.075 0.609 2.095 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.371 0.469 3.005 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.564 -0.401 4.769 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -8.008 -0.207 3.795 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.986 -2.132 2.572 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.473 -2.591 5.002 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -9.281 -4.593 2.534 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.767 -5.053 4.958 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.990 -6.778 4.238 1.00 10.00 H new ATOM 162 N SER A 11 -6.218 -2.065 1.095 1.00 10.00 N ATOM 163 CA SER A 11 -5.622 -3.189 0.310 1.00 10.00 C ATOM 164 C SER A 11 -4.765 -2.612 -0.823 1.00 10.00 C ATOM 165 O SER A 11 -3.671 -3.077 -1.086 1.00 10.00 O ATOM 166 CB SER A 11 -6.819 -3.966 -0.248 1.00 10.00 C ATOM 167 OG SER A 11 -6.374 -5.209 -0.782 1.00 10.00 O ATOM 0 H SER A 11 -7.218 -1.925 0.951 1.00 10.00 H new ATOM 0 HA SER A 11 -4.978 -3.833 0.909 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.553 -4.139 0.540 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.315 -3.382 -1.023 1.00 10.00 H new ATOM 0 HG SER A 11 -7.141 -5.706 -1.137 1.00 10.00 H new ATOM 173 N LEU A 12 -5.251 -1.580 -1.475 1.00 10.00 N ATOM 174 CA LEU A 12 -4.466 -0.936 -2.573 1.00 10.00 C ATOM 175 C LEU A 12 -3.128 -0.431 -2.019 1.00 10.00 C ATOM 176 O LEU A 12 -2.111 -0.471 -2.685 1.00 10.00 O ATOM 177 CB LEU A 12 -5.332 0.238 -3.051 1.00 10.00 C ATOM 178 CG LEU A 12 -5.938 -0.083 -4.421 1.00 10.00 C ATOM 179 CD1 LEU A 12 -6.848 1.066 -4.859 1.00 10.00 C ATOM 180 CD2 LEU A 12 -4.820 -0.262 -5.452 1.00 10.00 C ATOM 0 H LEU A 12 -6.161 -1.157 -1.291 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.241 -1.625 -3.387 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.126 0.433 -2.330 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.729 1.144 -3.114 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.517 -1.004 -4.350 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -7.279 0.837 -5.834 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -7.648 1.195 -4.130 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.266 1.985 -4.926 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.255 -0.490 -6.425 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -4.238 0.657 -5.521 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.169 -1.081 -5.145 1.00 10.00 H new ATOM 192 N HIS A 13 -3.132 0.029 -0.792 1.00 10.00 N ATOM 193 CA HIS A 13 -1.875 0.528 -0.157 1.00 10.00 C ATOM 194 C HIS A 13 -0.889 -0.629 0.047 1.00 10.00 C ATOM 195 O HIS A 13 0.309 -0.455 -0.075 1.00 10.00 O ATOM 196 CB HIS A 13 -2.313 1.112 1.189 1.00 10.00 C ATOM 197 CG HIS A 13 -1.277 2.089 1.674 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.103 1.912 2.360 1.00 10.00 N flip ATOM 199 CD2 HIS A 13 -1.390 3.453 1.463 1.00 10.00 C flip ATOM 200 CE1 HIS A 13 0.506 3.145 2.573 1.00 10.00 C flip ATOM 201 NE2 HIS A 13 -0.311 4.039 2.012 1.00 10.00 N flip ATOM 0 H HIS A 13 -3.960 0.080 -0.199 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.367 1.270 -0.773 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.277 1.610 1.085 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.444 0.313 1.919 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.198 3.955 0.951 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.439 3.337 3.082 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.138 5.044 2.001 1.00 10.00 H new ATOM 209 N LYS A 14 -1.384 -1.812 0.341 1.00 10.00 N ATOM 210 CA LYS A 14 -0.470 -2.985 0.532 1.00 10.00 C ATOM 211 C LYS A 14 0.317 -3.234 -0.754 1.00 10.00 C ATOM 212 O LYS A 14 1.456 -3.659 -0.724 1.00 10.00 O ATOM 213 CB LYS A 14 -1.374 -4.188 0.841 1.00 10.00 C ATOM 214 CG LYS A 14 -2.299 -3.889 2.032 1.00 10.00 C ATOM 215 CD LYS A 14 -1.541 -3.131 3.130 1.00 10.00 C ATOM 216 CE LYS A 14 -0.650 -4.104 3.910 1.00 10.00 C ATOM 217 NZ LYS A 14 -1.496 -4.606 5.034 1.00 10.00 N ATOM 0 H LYS A 14 -2.377 -2.014 0.456 1.00 10.00 H new ATOM 0 HA LYS A 14 0.245 -2.814 1.336 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -1.972 -4.433 -0.037 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -0.761 -5.061 1.062 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.152 -3.298 1.697 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.695 -4.821 2.434 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.933 -2.342 2.687 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -2.247 -2.648 3.806 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -0.314 -4.924 3.275 1.00 10.00 H new ATOM 0 HE3 LYS A 14 0.243 -3.604 4.284 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -0.947 -5.277 5.609 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.795 -3.806 5.627 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -2.335 -5.085 4.650 1.00 10.00 H new ATOM 231 N GLN A 15 -0.282 -2.948 -1.881 1.00 10.00 N ATOM 232 CA GLN A 15 0.427 -3.138 -3.185 1.00 10.00 C ATOM 233 C GLN A 15 1.574 -2.129 -3.278 1.00 10.00 C ATOM 234 O GLN A 15 2.697 -2.472 -3.598 1.00 10.00 O ATOM 235 CB GLN A 15 -0.624 -2.872 -4.273 1.00 10.00 C ATOM 236 CG GLN A 15 -1.855 -3.756 -4.036 1.00 10.00 C ATOM 237 CD GLN A 15 -2.424 -4.221 -5.377 1.00 10.00 C ATOM 238 OE1 GLN A 15 -2.414 -5.398 -5.677 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.922 -3.344 -6.206 1.00 10.00 N ATOM 0 H GLN A 15 -1.234 -2.590 -1.956 1.00 10.00 H new ATOM 0 HA GLN A 15 0.852 -4.136 -3.291 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.913 -1.821 -4.263 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.202 -3.077 -5.257 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.583 -4.618 -3.427 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -2.612 -3.201 -3.482 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -2.932 -2.355 -5.957 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -3.301 -3.648 -7.103 1.00 10.00 H new ATOM 248 N ILE A 16 1.296 -0.890 -2.965 1.00 10.00 N ATOM 249 CA ILE A 16 2.362 0.158 -2.992 1.00 10.00 C ATOM 250 C ILE A 16 3.409 -0.162 -1.917 1.00 10.00 C ATOM 251 O ILE A 16 4.587 0.074 -2.092 1.00 10.00 O ATOM 252 CB ILE A 16 1.641 1.477 -2.680 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.760 1.870 -3.872 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.666 2.585 -2.421 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.573 2.422 -3.363 1.00 10.00 C ATOM 0 H ILE A 16 0.372 -0.557 -2.690 1.00 10.00 H new ATOM 0 HA ILE A 16 2.881 0.210 -3.949 1.00 10.00 H new ATOM 0 HB ILE A 16 1.023 1.345 -1.792 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.267 2.619 -4.481 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.587 1.004 -4.511 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.146 3.517 -2.200 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.293 2.310 -1.573 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.290 2.718 -3.305 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.199 2.701 -4.211 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.081 1.659 -2.773 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.390 3.299 -2.742 1.00 10.00 H new ATOM 267 N ASN A 17 2.970 -0.712 -0.813 1.00 10.00 N ATOM 268 CA ASN A 17 3.914 -1.075 0.289 1.00 10.00 C ATOM 269 C ASN A 17 4.857 -2.194 -0.169 1.00 10.00 C ATOM 270 O ASN A 17 6.016 -2.216 0.195 1.00 10.00 O ATOM 271 CB ASN A 17 3.023 -1.553 1.441 1.00 10.00 C ATOM 272 CG ASN A 17 3.063 -0.526 2.575 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.722 0.710 2.333 1.00 10.00 O flip ATOM 274 ND2 ASN A 17 3.407 -0.853 3.693 1.00 10.00 N flip ATOM 0 H ASN A 17 1.991 -0.927 -0.626 1.00 10.00 H new ATOM 0 HA ASN A 17 4.542 -0.235 0.587 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.999 -1.686 1.092 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.365 -2.523 1.802 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.674 -1.819 3.882 1.00 10.00 H new ATOM 0 HD22 ASN A 17 3.429 -0.161 4.442 1.00 10.00 H new ATOM 281 N ARG A 18 4.374 -3.116 -0.974 1.00 10.00 N ATOM 282 CA ARG A 18 5.256 -4.223 -1.464 1.00 10.00 C ATOM 283 C ARG A 18 6.428 -3.631 -2.254 1.00 10.00 C ATOM 284 O ARG A 18 7.576 -3.970 -2.029 1.00 10.00 O ATOM 285 CB ARG A 18 4.370 -5.080 -2.373 1.00 10.00 C ATOM 286 CG ARG A 18 3.436 -5.941 -1.518 1.00 10.00 C ATOM 287 CD ARG A 18 3.506 -7.400 -1.981 1.00 10.00 C ATOM 288 NE ARG A 18 3.811 -8.188 -0.750 1.00 10.00 N ATOM 289 CZ ARG A 18 2.888 -8.371 0.159 1.00 10.00 C ATOM 290 NH1 ARG A 18 1.911 -9.209 -0.065 1.00 10.00 N ATOM 291 NH2 ARG A 18 2.948 -7.714 1.288 1.00 10.00 N ATOM 0 H ARG A 18 3.411 -3.148 -1.310 1.00 10.00 H new ATOM 0 HA ARG A 18 5.676 -4.813 -0.649 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.787 -4.441 -3.036 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.989 -5.716 -3.006 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.720 -5.869 -0.468 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.413 -5.573 -1.598 1.00 10.00 H new ATOM 0 HD2 ARG A 18 2.564 -7.717 -2.428 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.279 -7.536 -2.737 1.00 10.00 H new ATOM 0 HE ARG A 18 4.741 -8.585 -0.617 1.00 10.00 H new ATOM 0 HH11 ARG A 18 1.869 -9.719 -0.947 1.00 10.00 H new ATOM 0 HH12 ARG A 18 1.190 -9.353 0.642 1.00 10.00 H new ATOM 0 HH21 ARG A 18 3.713 -7.061 1.458 1.00 10.00 H new ATOM 0 HH22 ARG A 18 2.230 -7.855 1.999 1.00 10.00 H new ATOM 305 N GLY A 19 6.145 -2.730 -3.165 1.00 10.00 N ATOM 306 CA GLY A 19 7.236 -2.091 -3.955 1.00 10.00 C ATOM 307 C GLY A 19 8.041 -1.175 -3.029 1.00 10.00 C ATOM 308 O GLY A 19 9.256 -1.165 -3.056 1.00 10.00 O ATOM 0 H GLY A 19 5.203 -2.412 -3.393 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.884 -2.852 -4.390 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.818 -1.518 -4.783 1.00 10.00 H new ATOM 312 N LEU A 20 7.362 -0.415 -2.200 1.00 10.00 N ATOM 313 CA LEU A 20 8.069 0.500 -1.249 1.00 10.00 C ATOM 314 C LEU A 20 9.009 -0.303 -0.340 1.00 10.00 C ATOM 315 O LEU A 20 10.128 0.097 -0.083 1.00 10.00 O ATOM 316 CB LEU A 20 6.950 1.162 -0.433 1.00 10.00 C ATOM 317 CG LEU A 20 7.543 1.956 0.737 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.543 2.988 0.211 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.415 2.675 1.483 1.00 10.00 C ATOM 0 H LEU A 20 6.344 -0.390 -2.142 1.00 10.00 H new ATOM 0 HA LEU A 20 8.686 1.238 -1.762 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.367 1.825 -1.073 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.267 0.401 -0.056 1.00 10.00 H new ATOM 0 HG LEU A 20 8.056 1.273 1.414 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.961 3.549 1.047 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.346 2.478 -0.321 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.036 3.673 -0.468 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.832 3.241 2.316 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.904 3.356 0.802 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.704 1.941 1.863 1.00 10.00 H new ATOM 331 N LYS A 21 8.555 -1.434 0.137 1.00 10.00 N ATOM 332 CA LYS A 21 9.408 -2.284 1.026 1.00 10.00 C ATOM 333 C LYS A 21 10.654 -2.758 0.273 1.00 10.00 C ATOM 334 O LYS A 21 11.729 -2.841 0.831 1.00 10.00 O ATOM 335 CB LYS A 21 8.524 -3.474 1.412 1.00 10.00 C ATOM 336 CG LYS A 21 9.181 -4.256 2.552 1.00 10.00 C ATOM 337 CD LYS A 21 9.168 -5.750 2.223 1.00 10.00 C ATOM 338 CE LYS A 21 8.742 -6.545 3.461 1.00 10.00 C ATOM 339 NZ LYS A 21 8.230 -7.844 2.935 1.00 10.00 N ATOM 0 H LYS A 21 7.625 -1.808 -0.052 1.00 10.00 H new ATOM 0 HA LYS A 21 9.758 -1.739 1.903 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.539 -3.123 1.719 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.376 -4.124 0.550 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.206 -3.914 2.698 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.649 -4.074 3.486 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.482 -5.945 1.399 1.00 10.00 H new ATOM 0 HD3 LYS A 21 10.158 -6.069 1.896 1.00 10.00 H new ATOM 0 HE2 LYS A 21 9.582 -6.698 4.139 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.972 -6.016 4.022 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 7.920 -8.441 3.728 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.426 -7.668 2.299 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 8.987 -8.329 2.411 1.00 10.00 H new ATOM 353 N LYS A 22 10.514 -3.054 -0.993 1.00 10.00 N ATOM 354 CA LYS A 22 11.688 -3.509 -1.804 1.00 10.00 C ATOM 355 C LYS A 22 12.704 -2.368 -1.936 1.00 10.00 C ATOM 356 O LYS A 22 13.900 -2.582 -1.867 1.00 10.00 O ATOM 357 CB LYS A 22 11.106 -3.884 -3.172 1.00 10.00 C ATOM 358 CG LYS A 22 12.206 -4.468 -4.065 1.00 10.00 C ATOM 359 CD LYS A 22 12.356 -3.607 -5.324 1.00 10.00 C ATOM 360 CE LYS A 22 11.347 -4.066 -6.383 1.00 10.00 C ATOM 361 NZ LYS A 22 11.231 -2.923 -7.335 1.00 10.00 N ATOM 0 H LYS A 22 9.633 -3.001 -1.505 1.00 10.00 H new ATOM 0 HA LYS A 22 12.212 -4.349 -1.347 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.302 -4.610 -3.048 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.670 -3.004 -3.645 1.00 10.00 H new ATOM 0 HG2 LYS A 22 13.150 -4.503 -3.521 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.959 -5.493 -4.340 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.191 -2.557 -5.081 1.00 10.00 H new ATOM 0 HD3 LYS A 22 13.371 -3.689 -5.714 1.00 10.00 H new ATOM 0 HE2 LYS A 22 11.691 -4.967 -6.890 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.383 -4.302 -5.932 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.556 -3.166 -8.088 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 10.894 -2.081 -6.827 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.162 -2.725 -7.755 1.00 10.00 H new ATOM 375 N ILE A 23 12.230 -1.159 -2.113 1.00 10.00 N ATOM 376 CA ILE A 23 13.158 0.011 -2.238 1.00 10.00 C ATOM 377 C ILE A 23 13.920 0.208 -0.924 1.00 10.00 C ATOM 378 O ILE A 23 15.119 0.404 -0.915 1.00 10.00 O ATOM 379 CB ILE A 23 12.262 1.226 -2.532 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.480 1.013 -3.840 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.128 2.483 -2.660 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.384 0.388 -4.908 1.00 10.00 C ATOM 0 H ILE A 23 11.238 -0.930 -2.177 1.00 10.00 H new ATOM 0 HA ILE A 23 13.897 -0.134 -3.026 1.00 10.00 H new ATOM 0 HB ILE A 23 11.555 1.345 -1.711 1.00 10.00 H new ATOM 0 HG12 ILE A 23 10.622 0.366 -3.657 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.090 1.966 -4.197 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.492 3.343 -2.868 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.669 2.649 -1.728 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.840 2.353 -3.475 1.00 10.00 H new ATOM 0 HD11 ILE A 23 11.816 0.244 -5.827 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.228 1.050 -5.103 1.00 10.00 H new ATOM 0 HD13 ILE A 23 12.753 -0.575 -4.555 1.00 10.00 H new ATOM 394 N VAL A 24 13.227 0.138 0.183 1.00 10.00 N ATOM 395 CA VAL A 24 13.900 0.302 1.510 1.00 10.00 C ATOM 396 C VAL A 24 14.754 -0.938 1.812 1.00 10.00 C ATOM 397 O VAL A 24 15.800 -0.850 2.427 1.00 10.00 O ATOM 398 CB VAL A 24 12.762 0.441 2.531 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.346 0.583 3.940 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.923 1.682 2.206 1.00 10.00 C ATOM 0 H VAL A 24 12.221 -0.026 0.227 1.00 10.00 H new ATOM 0 HA VAL A 24 14.564 1.166 1.536 1.00 10.00 H new ATOM 0 HB VAL A 24 12.132 -0.448 2.484 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.535 0.681 4.662 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.939 -0.300 4.179 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.980 1.469 3.984 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.117 1.777 2.933 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.555 2.569 2.247 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.500 1.584 1.206 1.00 10.00 H new ATOM 410 N LEU A 25 14.308 -2.087 1.373 1.00 10.00 N ATOM 411 CA LEU A 25 15.074 -3.350 1.610 1.00 10.00 C ATOM 412 C LEU A 25 16.389 -3.328 0.818 1.00 10.00 C ATOM 413 O LEU A 25 17.438 -3.657 1.338 1.00 10.00 O ATOM 414 CB LEU A 25 14.144 -4.469 1.112 1.00 10.00 C ATOM 415 CG LEU A 25 14.934 -5.762 0.884 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.570 -6.221 2.199 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.987 -6.851 0.372 1.00 10.00 C ATOM 0 H LEU A 25 13.437 -2.206 0.855 1.00 10.00 H new ATOM 0 HA LEU A 25 15.347 -3.487 2.656 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.352 -4.643 1.841 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.661 -4.163 0.184 1.00 10.00 H new ATOM 0 HG LEU A 25 15.718 -5.580 0.149 1.00 10.00 H new ATOM 0 HD11 LEU A 25 16.130 -7.141 2.031 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.244 -5.447 2.567 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.789 -6.402 2.937 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.546 -7.772 0.209 1.00 10.00 H new ATOM 0 HD22 LEU A 25 13.204 -7.028 1.109 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.536 -6.529 -0.567 1.00 10.00 H new ATOM 429 N GLY A 26 16.338 -2.943 -0.435 1.00 10.00 N ATOM 430 CA GLY A 26 17.580 -2.899 -1.261 1.00 10.00 C ATOM 431 C GLY A 26 18.281 -1.554 -1.059 1.00 10.00 C ATOM 432 O GLY A 26 19.219 -1.444 -0.290 1.00 10.00 O ATOM 0 H GLY A 26 15.487 -2.657 -0.919 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.246 -3.714 -0.979 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.334 -3.038 -2.314 1.00 10.00 H new ATOM 436 N TRP A 27 17.834 -0.529 -1.745 1.00 10.00 N ATOM 437 CA TRP A 27 18.470 0.818 -1.599 1.00 10.00 C ATOM 438 C TRP A 27 17.573 1.903 -2.214 1.00 10.00 C ATOM 439 O TRP A 27 17.246 2.883 -1.572 1.00 10.00 O ATOM 440 CB TRP A 27 19.798 0.724 -2.360 1.00 10.00 C ATOM 441 CG TRP A 27 20.862 1.456 -1.606 1.00 10.00 C ATOM 442 CD1 TRP A 27 21.816 0.872 -0.845 1.00 10.00 C ATOM 443 CD2 TRP A 27 21.096 2.892 -1.527 1.00 10.00 C ATOM 444 NE1 TRP A 27 22.622 1.859 -0.304 1.00 10.00 N ATOM 445 CE2 TRP A 27 22.218 3.120 -0.695 1.00 10.00 C ATOM 446 CE3 TRP A 27 20.451 4.007 -2.091 1.00 10.00 C ATOM 447 CZ2 TRP A 27 22.683 4.410 -0.432 1.00 10.00 C ATOM 448 CZ3 TRP A 27 20.916 5.306 -1.828 1.00 10.00 C ATOM 449 CH2 TRP A 27 22.030 5.507 -1.001 1.00 10.00 C ATOM 0 H TRP A 27 17.054 -0.568 -2.401 1.00 10.00 H new ATOM 0 HA TRP A 27 18.620 1.086 -0.553 1.00 10.00 H new ATOM 0 HB2 TRP A 27 20.082 -0.321 -2.488 1.00 10.00 H new ATOM 0 HB3 TRP A 27 19.688 1.149 -3.358 1.00 10.00 H new ATOM 0 HD1 TRP A 27 21.930 -0.190 -0.686 1.00 10.00 H new ATOM 0 HE1 TRP A 27 23.417 1.677 0.309 1.00 10.00 H new ATOM 0 HE3 TRP A 27 19.593 3.864 -2.730 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 23.541 4.559 0.207 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 20.412 6.155 -2.266 1.00 10.00 H new ATOM 0 HH2 TRP A 27 22.383 6.508 -0.804 1.00 10.00 H new ATOM 460 N ALA A 28 17.183 1.734 -3.455 1.00 10.00 N ATOM 461 CA ALA A 28 16.312 2.750 -4.124 1.00 10.00 C ATOM 462 C ALA A 28 15.475 2.098 -5.234 1.00 10.00 C ATOM 463 O ALA A 28 15.845 1.024 -5.684 1.00 10.00 O ATOM 464 CB ALA A 28 17.281 3.774 -4.717 1.00 10.00 C ATOM 465 OXT ALA A 28 14.475 2.685 -5.617 1.00 10.00 O ATOM 0 H ALA A 28 17.432 0.933 -4.035 1.00 10.00 H new ATOM 0 HA ALA A 28 15.608 3.206 -3.428 1.00 10.00 H new ATOM 0 HB1 ALA A 28 16.717 4.555 -5.227 1.00 10.00 H new ATOM 0 HB2 ALA A 28 17.875 4.218 -3.918 1.00 10.00 H new ATOM 0 HB3 ALA A 28 17.942 3.280 -5.429 1.00 10.00 H new TER 471 ALA A 28