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+ -109:sc= 0.0923 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 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 13 HIS : no HD1:sc=-0.00997 X(o=-0.01,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.714 K(o=-0.71,f=-3.7!) 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 -21.184 7.679 6.415 1.00 10.00 N ATOM 2 CA SER A 1 -21.668 7.590 5.004 1.00 10.00 C ATOM 3 C SER A 1 -21.430 6.181 4.444 1.00 10.00 C ATOM 4 O SER A 1 -20.662 5.409 4.988 1.00 10.00 O ATOM 5 CB SER A 1 -20.842 8.617 4.230 1.00 10.00 C ATOM 6 OG SER A 1 -21.187 9.924 4.669 1.00 10.00 O ATOM 0 H1 SER A 1 -21.999 7.743 7.058 1.00 10.00 H new ATOM 0 H2 SER A 1 -20.627 6.831 6.645 1.00 10.00 H new ATOM 0 H3 SER A 1 -20.588 8.524 6.525 1.00 10.00 H new ATOM 0 HA SER A 1 -22.738 7.786 4.927 1.00 10.00 H new ATOM 0 HB2 SER A 1 -19.778 8.437 4.386 1.00 10.00 H new ATOM 0 HB3 SER A 1 -21.028 8.519 3.160 1.00 10.00 H new ATOM 0 HG SER A 1 -20.658 10.585 4.176 1.00 10.00 H new ATOM 14 N GLY A 2 -22.086 5.844 3.361 1.00 10.00 N ATOM 15 CA GLY A 2 -21.905 4.491 2.758 1.00 10.00 C ATOM 16 C GLY A 2 -20.886 4.567 1.621 1.00 10.00 C ATOM 17 O GLY A 2 -21.242 4.726 0.469 1.00 10.00 O ATOM 0 H GLY A 2 -22.741 6.451 2.868 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -21.566 3.786 3.517 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -22.858 4.119 2.381 1.00 10.00 H new ATOM 21 N ASN A 3 -19.618 4.454 1.936 1.00 10.00 N ATOM 22 CA ASN A 3 -18.567 4.518 0.873 1.00 10.00 C ATOM 23 C ASN A 3 -17.894 3.150 0.706 1.00 10.00 C ATOM 24 O ASN A 3 -17.863 2.600 -0.377 1.00 10.00 O ATOM 25 CB ASN A 3 -17.555 5.557 1.367 1.00 10.00 C ATOM 26 CG ASN A 3 -18.006 6.956 0.938 1.00 10.00 C ATOM 27 OD1 ASN A 3 -17.696 7.401 -0.149 1.00 10.00 O ATOM 28 ND2 ASN A 3 -18.731 7.673 1.751 1.00 10.00 N ATOM 0 H ASN A 3 -19.266 4.320 2.884 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.984 4.788 -0.097 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -17.469 5.508 2.453 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -16.568 5.341 0.959 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -19.037 8.606 1.474 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -18.992 7.301 2.664 1.00 10.00 H new ATOM 35 N TYR A 4 -17.351 2.603 1.775 1.00 10.00 N ATOM 36 CA TYR A 4 -16.666 1.267 1.705 1.00 10.00 C ATOM 37 C TYR A 4 -15.472 1.296 0.728 1.00 10.00 C ATOM 38 O TYR A 4 -14.971 0.262 0.327 1.00 10.00 O ATOM 39 CB TYR A 4 -17.746 0.287 1.221 1.00 10.00 C ATOM 40 CG TYR A 4 -17.328 -1.131 1.531 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.112 -1.527 2.858 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.156 -2.052 0.491 1.00 10.00 C ATOM 43 CE1 TYR A 4 -16.724 -2.841 3.141 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.768 -3.366 0.775 1.00 10.00 C ATOM 45 CZ TYR A 4 -16.552 -3.761 2.100 1.00 10.00 C ATOM 46 OH TYR A 4 -16.171 -5.056 2.382 1.00 10.00 O ATOM 0 H TYR A 4 -17.354 3.030 2.701 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.253 0.978 2.672 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.696 0.510 1.707 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.901 0.404 0.148 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -17.245 -0.818 3.662 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -17.323 -1.748 -0.532 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -16.557 -3.146 4.164 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.635 -4.075 -0.028 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.098 -5.565 1.547 1.00 10.00 H new ATOM 56 N VAL A 5 -15.003 2.464 0.355 1.00 10.00 N ATOM 57 CA VAL A 5 -13.837 2.542 -0.581 1.00 10.00 C ATOM 58 C VAL A 5 -12.579 2.964 0.187 1.00 10.00 C ATOM 59 O VAL A 5 -11.505 2.447 -0.051 1.00 10.00 O ATOM 60 CB VAL A 5 -14.213 3.575 -1.658 1.00 10.00 C ATOM 61 CG1 VAL A 5 -15.464 3.104 -2.404 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.489 4.944 -1.021 1.00 10.00 C ATOM 0 H VAL A 5 -15.376 3.364 0.658 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.619 1.578 -1.040 1.00 10.00 H new ATOM 0 HB VAL A 5 -13.379 3.671 -2.353 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.730 3.836 -3.167 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.265 2.143 -2.877 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -16.289 2.998 -1.700 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.753 5.661 -1.799 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.313 4.856 -0.313 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.597 5.289 -0.498 1.00 10.00 H new ATOM 72 N LEU A 6 -12.706 3.874 1.128 1.00 10.00 N ATOM 73 CA LEU A 6 -11.512 4.294 1.929 1.00 10.00 C ATOM 74 C LEU A 6 -10.978 3.076 2.690 1.00 10.00 C ATOM 75 O LEU A 6 -9.784 2.859 2.776 1.00 10.00 O ATOM 76 CB LEU A 6 -12.023 5.364 2.901 1.00 10.00 C ATOM 77 CG LEU A 6 -10.994 6.492 3.010 1.00 10.00 C ATOM 78 CD1 LEU A 6 -11.692 7.781 3.447 1.00 10.00 C ATOM 79 CD2 LEU A 6 -9.929 6.116 4.044 1.00 10.00 C ATOM 0 H LEU A 6 -13.580 4.340 1.373 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.703 4.685 1.312 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.977 5.761 2.553 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.200 4.924 3.882 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.522 6.644 2.040 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -10.959 8.584 3.524 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.450 8.052 2.712 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.166 7.628 4.417 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -9.197 6.920 4.121 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.402 5.962 5.014 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -9.429 5.198 3.734 1.00 10.00 H new ATOM 91 N ASP A 7 -11.868 2.265 3.211 1.00 10.00 N ATOM 92 CA ASP A 7 -11.438 1.034 3.936 1.00 10.00 C ATOM 93 C ASP A 7 -10.793 0.061 2.942 1.00 10.00 C ATOM 94 O ASP A 7 -9.889 -0.673 3.281 1.00 10.00 O ATOM 95 CB ASP A 7 -12.729 0.435 4.513 1.00 10.00 C ATOM 96 CG ASP A 7 -12.650 0.410 6.041 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.954 -0.444 6.566 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.287 1.246 6.659 1.00 10.00 O ATOM 0 H ASP A 7 -12.877 2.406 3.163 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.708 1.240 4.718 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.589 1.024 4.194 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.875 -0.575 4.130 1.00 10.00 H new ATOM 103 N LEU A 8 -11.254 0.066 1.711 1.00 10.00 N ATOM 104 CA LEU A 8 -10.677 -0.843 0.671 1.00 10.00 C ATOM 105 C LEU A 8 -9.354 -0.282 0.138 1.00 10.00 C ATOM 106 O LEU A 8 -8.474 -1.030 -0.245 1.00 10.00 O ATOM 107 CB LEU A 8 -11.726 -0.900 -0.441 1.00 10.00 C ATOM 108 CG LEU A 8 -12.188 -2.346 -0.619 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.568 -2.527 0.017 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.266 -2.679 -2.113 1.00 10.00 C ATOM 0 H LEU A 8 -12.011 0.666 1.382 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.457 -1.832 1.073 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.574 -0.262 -0.191 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.307 -0.522 -1.373 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.476 -3.014 -0.134 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.895 -3.559 -0.111 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.512 -2.294 1.080 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.281 -1.858 -0.464 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.595 -3.710 -2.239 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.976 -2.009 -2.598 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.282 -2.555 -2.565 1.00 10.00 H new ATOM 122 N ILE A 9 -9.203 1.026 0.117 1.00 10.00 N ATOM 123 CA ILE A 9 -7.920 1.636 -0.377 1.00 10.00 C ATOM 124 C ILE A 9 -6.725 0.966 0.318 1.00 10.00 C ATOM 125 O ILE A 9 -5.651 0.862 -0.239 1.00 10.00 O ATOM 126 CB ILE A 9 -8.009 3.125 -0.008 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.908 3.852 -1.020 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.612 3.759 -0.014 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.179 4.010 -2.359 1.00 10.00 C ATOM 0 H ILE A 9 -9.910 1.696 0.420 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.780 1.502 -1.450 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.434 3.216 0.992 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.832 3.292 -1.165 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.187 4.832 -0.632 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.690 4.814 0.249 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.978 3.250 0.712 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.174 3.664 -1.008 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.827 4.527 -3.067 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -7.268 4.590 -2.211 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.923 3.026 -2.752 1.00 10.00 H new ATOM 141 N TYR A 10 -6.923 0.498 1.528 1.00 10.00 N ATOM 142 CA TYR A 10 -5.824 -0.192 2.277 1.00 10.00 C ATOM 143 C TYR A 10 -5.262 -1.353 1.435 1.00 10.00 C ATOM 144 O TYR A 10 -4.066 -1.577 1.393 1.00 10.00 O ATOM 145 CB TYR A 10 -6.487 -0.685 3.586 1.00 10.00 C ATOM 146 CG TYR A 10 -6.647 -2.195 3.597 1.00 10.00 C ATOM 147 CD1 TYR A 10 -7.794 -2.790 3.049 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.652 -2.998 4.166 1.00 10.00 C ATOM 149 CE1 TYR A 10 -7.941 -4.181 3.068 1.00 10.00 C ATOM 150 CE2 TYR A 10 -5.799 -4.391 4.184 1.00 10.00 C ATOM 151 CZ TYR A 10 -6.942 -4.982 3.636 1.00 10.00 C ATOM 152 OH TYR A 10 -7.088 -6.356 3.656 1.00 10.00 O ATOM 0 H TYR A 10 -7.807 0.565 2.033 1.00 10.00 H new ATOM 0 HA TYR A 10 -4.976 0.459 2.491 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -5.883 -0.376 4.439 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.463 -0.214 3.700 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.565 -2.173 2.612 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -4.770 -2.543 4.592 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -8.824 -4.637 2.645 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.029 -5.009 4.621 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.306 -6.762 4.084 1.00 10.00 H new ATOM 162 N SER A 11 -6.119 -2.076 0.750 1.00 10.00 N ATOM 163 CA SER A 11 -5.647 -3.205 -0.109 1.00 10.00 C ATOM 164 C SER A 11 -5.008 -2.634 -1.380 1.00 10.00 C ATOM 165 O SER A 11 -4.006 -3.128 -1.861 1.00 10.00 O ATOM 166 CB SER A 11 -6.905 -4.015 -0.438 1.00 10.00 C ATOM 167 OG SER A 11 -6.530 -5.260 -1.022 1.00 10.00 O ATOM 0 H SER A 11 -7.128 -1.930 0.751 1.00 10.00 H new ATOM 0 HA SER A 11 -4.898 -3.828 0.379 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.487 -4.187 0.468 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.541 -3.456 -1.124 1.00 10.00 H new ATOM 0 HG SER A 11 -7.335 -5.779 -1.231 1.00 10.00 H new ATOM 173 N LEU A 12 -5.575 -1.575 -1.909 1.00 10.00 N ATOM 174 CA LEU A 12 -5.004 -0.935 -3.134 1.00 10.00 C ATOM 175 C LEU A 12 -3.640 -0.318 -2.808 1.00 10.00 C ATOM 176 O LEU A 12 -2.753 -0.281 -3.632 1.00 10.00 O ATOM 177 CB LEU A 12 -6.011 0.157 -3.520 1.00 10.00 C ATOM 178 CG LEU A 12 -6.058 0.332 -5.042 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.690 0.783 -5.560 1.00 10.00 C ATOM 180 CD2 LEU A 12 -6.442 -0.996 -5.705 1.00 10.00 C ATOM 0 H LEU A 12 -6.413 -1.125 -1.541 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.851 -1.648 -3.944 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -7.001 -0.106 -3.148 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.733 1.099 -3.048 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.802 1.089 -5.287 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -4.733 0.905 -6.642 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -4.421 1.733 -5.098 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.940 0.033 -5.309 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.474 -0.867 -6.787 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.703 -1.756 -5.452 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -7.423 -1.311 -5.348 1.00 10.00 H new ATOM 192 N HIS A 13 -3.472 0.161 -1.603 1.00 10.00 N ATOM 193 CA HIS A 13 -2.168 0.772 -1.202 1.00 10.00 C ATOM 194 C HIS A 13 -1.139 -0.320 -0.870 1.00 10.00 C ATOM 195 O HIS A 13 0.053 -0.083 -0.908 1.00 10.00 O ATOM 196 CB HIS A 13 -2.484 1.614 0.040 1.00 10.00 C ATOM 197 CG HIS A 13 -1.656 2.871 0.020 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.726 3.163 1.006 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.607 3.922 -0.865 1.00 10.00 C ATOM 200 CE1 HIS A 13 -0.161 4.343 0.693 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.661 4.849 -0.438 1.00 10.00 N ATOM 0 H HIS A 13 -4.186 0.156 -0.875 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.737 1.374 -2.002 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.544 1.865 0.062 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.273 1.042 0.943 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.211 4.014 -1.756 1.00 10.00 H new ATOM 0 HE1 HIS A 13 0.604 4.823 1.285 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.404 5.726 -0.891 1.00 10.00 H new ATOM 209 N LYS A 14 -1.589 -1.511 -0.546 1.00 10.00 N ATOM 210 CA LYS A 14 -0.634 -2.616 -0.213 1.00 10.00 C ATOM 211 C LYS A 14 0.250 -2.948 -1.419 1.00 10.00 C ATOM 212 O LYS A 14 1.413 -3.275 -1.269 1.00 10.00 O ATOM 213 CB LYS A 14 -1.509 -3.819 0.155 1.00 10.00 C ATOM 214 CG LYS A 14 -0.906 -4.545 1.363 1.00 10.00 C ATOM 215 CD LYS A 14 0.368 -5.288 0.941 1.00 10.00 C ATOM 216 CE LYS A 14 0.853 -6.171 2.098 1.00 10.00 C ATOM 217 NZ LYS A 14 2.066 -6.869 1.578 1.00 10.00 N ATOM 0 H LYS A 14 -2.576 -1.764 -0.498 1.00 10.00 H new ATOM 0 HA LYS A 14 0.034 -2.336 0.601 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.521 -3.488 0.386 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.582 -4.501 -0.692 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -0.676 -3.829 2.151 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -1.629 -5.249 1.774 1.00 10.00 H new ATOM 0 HD2 LYS A 14 0.170 -5.900 0.061 1.00 10.00 H new ATOM 0 HD3 LYS A 14 1.144 -4.574 0.665 1.00 10.00 H new ATOM 0 HE2 LYS A 14 1.090 -5.572 2.977 1.00 10.00 H new ATOM 0 HE3 LYS A 14 0.086 -6.885 2.396 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 2.452 -7.491 2.317 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 1.809 -7.437 0.746 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 2.783 -6.165 1.309 1.00 10.00 H new ATOM 231 N GLN A 15 -0.286 -2.864 -2.613 1.00 10.00 N ATOM 232 CA GLN A 15 0.544 -3.175 -3.822 1.00 10.00 C ATOM 233 C GLN A 15 1.677 -2.147 -3.974 1.00 10.00 C ATOM 234 O GLN A 15 2.691 -2.421 -4.586 1.00 10.00 O ATOM 235 CB GLN A 15 -0.412 -3.143 -5.026 1.00 10.00 C ATOM 236 CG GLN A 15 -1.014 -1.745 -5.204 1.00 10.00 C ATOM 237 CD GLN A 15 -0.802 -1.275 -6.644 1.00 10.00 C ATOM 238 OE1 GLN A 15 0.168 -0.607 -6.940 1.00 10.00 O ATOM 239 NE2 GLN A 15 -1.674 -1.596 -7.561 1.00 10.00 N ATOM 0 H GLN A 15 -1.252 -2.597 -2.803 1.00 10.00 H new ATOM 0 HA GLN A 15 1.021 -4.152 -3.740 1.00 10.00 H new ATOM 0 HB2 GLN A 15 0.124 -3.431 -5.930 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -1.210 -3.872 -4.883 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -2.078 -1.764 -4.970 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.547 -1.046 -4.510 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -2.490 -2.157 -7.315 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -1.540 -1.286 -8.523 1.00 10.00 H new ATOM 248 N ILE A 16 1.522 -0.982 -3.395 1.00 10.00 N ATOM 249 CA ILE A 16 2.600 0.052 -3.473 1.00 10.00 C ATOM 250 C ILE A 16 3.552 -0.126 -2.285 1.00 10.00 C ATOM 251 O ILE A 16 4.747 0.063 -2.398 1.00 10.00 O ATOM 252 CB ILE A 16 1.879 1.405 -3.398 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.991 1.584 -4.635 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.909 2.539 -3.349 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.411 2.023 -4.202 1.00 10.00 C ATOM 0 H ILE A 16 0.693 -0.702 -2.870 1.00 10.00 H new ATOM 0 HA ILE A 16 3.192 -0.025 -4.385 1.00 10.00 H new ATOM 0 HB ILE A 16 1.264 1.432 -2.498 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.426 2.328 -5.303 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.934 0.649 -5.193 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.393 3.497 -3.296 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.541 2.418 -2.470 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.526 2.509 -4.247 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.041 2.150 -5.083 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.845 1.264 -3.552 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.346 2.968 -3.663 1.00 10.00 H new ATOM 267 N ASN A 17 3.017 -0.499 -1.150 1.00 10.00 N ATOM 268 CA ASN A 17 3.863 -0.709 0.066 1.00 10.00 C ATOM 269 C ASN A 17 4.780 -1.922 -0.126 1.00 10.00 C ATOM 270 O ASN A 17 5.953 -1.872 0.187 1.00 10.00 O ATOM 271 CB ASN A 17 2.867 -0.971 1.201 1.00 10.00 C ATOM 272 CG ASN A 17 3.283 -0.176 2.439 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.741 0.876 2.708 1.00 10.00 O ATOM 274 ND2 ASN A 17 4.229 -0.640 3.210 1.00 10.00 N ATOM 0 H ASN A 17 2.021 -0.669 -1.012 1.00 10.00 H new ATOM 0 HA ASN A 17 4.506 0.147 0.272 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.863 -0.683 0.891 1.00 10.00 H new ATOM 0 HB3 ASN A 17 2.836 -2.036 1.433 1.00 10.00 H new ATOM 0 HD21 ASN A 17 4.513 -0.118 4.039 1.00 10.00 H new ATOM 0 HD22 ASN A 17 4.684 -1.524 2.983 1.00 10.00 H new ATOM 281 N ARG A 18 4.251 -3.013 -0.637 1.00 10.00 N ATOM 282 CA ARG A 18 5.096 -4.235 -0.850 1.00 10.00 C ATOM 283 C ARG A 18 6.309 -3.897 -1.734 1.00 10.00 C ATOM 284 O ARG A 18 7.403 -4.383 -1.509 1.00 10.00 O ATOM 285 CB ARG A 18 4.174 -5.264 -1.527 1.00 10.00 C ATOM 286 CG ARG A 18 3.884 -4.854 -2.976 1.00 10.00 C ATOM 287 CD ARG A 18 2.935 -5.871 -3.618 1.00 10.00 C ATOM 288 NE ARG A 18 3.807 -6.732 -4.469 1.00 10.00 N ATOM 289 CZ ARG A 18 4.172 -7.915 -4.051 1.00 10.00 C ATOM 290 NH1 ARG A 18 3.269 -8.827 -3.803 1.00 10.00 N ATOM 291 NH2 ARG A 18 5.441 -8.185 -3.883 1.00 10.00 N ATOM 0 H ARG A 18 3.274 -3.109 -0.915 1.00 10.00 H new ATOM 0 HA ARG A 18 5.497 -4.626 0.085 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.642 -6.248 -1.508 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.240 -5.345 -0.972 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.438 -3.860 -3.001 1.00 10.00 H new ATOM 0 HG3 ARG A 18 4.814 -4.801 -3.543 1.00 10.00 H new ATOM 0 HD2 ARG A 18 2.418 -6.460 -2.861 1.00 10.00 H new ATOM 0 HD3 ARG A 18 2.169 -5.374 -4.214 1.00 10.00 H new ATOM 0 HE ARG A 18 4.119 -6.396 -5.380 1.00 10.00 H new ATOM 0 HH11 ARG A 18 2.280 -8.615 -3.936 1.00 10.00 H new ATOM 0 HH12 ARG A 18 3.553 -9.751 -3.477 1.00 10.00 H new ATOM 0 HH21 ARG A 18 6.144 -7.472 -4.078 1.00 10.00 H new ATOM 0 HH22 ARG A 18 5.727 -9.108 -3.557 1.00 10.00 H new ATOM 305 N GLY A 19 6.124 -3.051 -2.721 1.00 10.00 N ATOM 306 CA GLY A 19 7.262 -2.658 -3.605 1.00 10.00 C ATOM 307 C GLY A 19 8.090 -1.588 -2.891 1.00 10.00 C ATOM 308 O GLY A 19 9.304 -1.607 -2.924 1.00 10.00 O ATOM 0 H GLY A 19 5.230 -2.616 -2.951 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.881 -3.526 -3.832 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.888 -2.275 -4.555 1.00 10.00 H new ATOM 312 N LEU A 20 7.438 -0.664 -2.230 1.00 10.00 N ATOM 313 CA LEU A 20 8.178 0.406 -1.492 1.00 10.00 C ATOM 314 C LEU A 20 9.061 -0.224 -0.405 1.00 10.00 C ATOM 315 O LEU A 20 10.171 0.212 -0.163 1.00 10.00 O ATOM 316 CB LEU A 20 7.079 1.282 -0.871 1.00 10.00 C ATOM 317 CG LEU A 20 7.684 2.266 0.135 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.760 3.115 -0.547 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.580 3.181 0.673 1.00 10.00 C ATOM 0 H LEU A 20 6.422 -0.604 -2.170 1.00 10.00 H new ATOM 0 HA LEU A 20 8.840 0.985 -2.137 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.555 1.829 -1.655 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.341 0.652 -0.374 1.00 10.00 H new ATOM 0 HG LEU A 20 8.135 1.709 0.956 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.185 3.812 0.175 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.547 2.466 -0.931 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.315 3.673 -1.371 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.006 3.883 1.390 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.131 3.733 -0.152 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.816 2.579 1.165 1.00 10.00 H new ATOM 331 N LYS A 21 8.569 -1.252 0.238 1.00 10.00 N ATOM 332 CA LYS A 21 9.358 -1.936 1.311 1.00 10.00 C ATOM 333 C LYS A 21 10.619 -2.585 0.729 1.00 10.00 C ATOM 334 O LYS A 21 11.682 -2.517 1.316 1.00 10.00 O ATOM 335 CB LYS A 21 8.413 -3.002 1.876 1.00 10.00 C ATOM 336 CG LYS A 21 9.069 -3.699 3.073 1.00 10.00 C ATOM 337 CD LYS A 21 9.080 -5.213 2.840 1.00 10.00 C ATOM 338 CE LYS A 21 9.242 -5.938 4.181 1.00 10.00 C ATOM 339 NZ LYS A 21 7.861 -6.335 4.585 1.00 10.00 N ATOM 0 H LYS A 21 7.646 -1.651 0.065 1.00 10.00 H new ATOM 0 HA LYS A 21 9.696 -1.239 2.077 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.473 -2.542 2.182 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.173 -3.734 1.105 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.087 -3.334 3.207 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.524 -3.465 3.987 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.154 -5.524 2.357 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.896 -5.482 2.169 1.00 10.00 H new ATOM 0 HE2 LYS A 21 9.888 -6.810 4.081 1.00 10.00 H new ATOM 0 HE3 LYS A 21 9.698 -5.287 4.927 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 7.896 -6.837 5.495 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.269 -5.485 4.681 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 7.454 -6.960 3.861 1.00 10.00 H new ATOM 353 N LYS A 22 10.513 -3.209 -0.418 1.00 10.00 N ATOM 354 CA LYS A 22 11.715 -3.859 -1.031 1.00 10.00 C ATOM 355 C LYS A 22 12.720 -2.798 -1.510 1.00 10.00 C ATOM 356 O LYS A 22 13.902 -3.059 -1.605 1.00 10.00 O ATOM 357 CB LYS A 22 11.179 -4.715 -2.194 1.00 10.00 C ATOM 358 CG LYS A 22 11.046 -3.880 -3.476 1.00 10.00 C ATOM 359 CD LYS A 22 12.250 -4.141 -4.386 1.00 10.00 C ATOM 360 CE LYS A 22 11.866 -5.148 -5.476 1.00 10.00 C ATOM 361 NZ LYS A 22 11.517 -4.323 -6.669 1.00 10.00 N ATOM 0 H LYS A 22 9.650 -3.297 -0.955 1.00 10.00 H new ATOM 0 HA LYS A 22 12.256 -4.478 -0.315 1.00 10.00 H new ATOM 0 HB2 LYS A 22 11.850 -5.555 -2.371 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.209 -5.133 -1.926 1.00 10.00 H new ATOM 0 HG2 LYS A 22 10.123 -4.137 -3.995 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.988 -2.820 -3.228 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.583 -3.208 -4.841 1.00 10.00 H new ATOM 0 HD3 LYS A 22 13.084 -4.526 -3.800 1.00 10.00 H new ATOM 0 HE2 LYS A 22 12.692 -5.825 -5.694 1.00 10.00 H new ATOM 0 HE3 LYS A 22 11.023 -5.764 -5.163 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 11.244 -4.947 -7.455 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 10.723 -3.693 -6.435 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.340 -3.753 -6.950 1.00 10.00 H new ATOM 375 N ILE A 23 12.260 -1.601 -1.790 1.00 10.00 N ATOM 376 CA ILE A 23 13.196 -0.521 -2.239 1.00 10.00 C ATOM 377 C ILE A 23 14.004 -0.023 -1.036 1.00 10.00 C ATOM 378 O ILE A 23 15.204 0.165 -1.114 1.00 10.00 O ATOM 379 CB ILE A 23 12.301 0.593 -2.804 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.678 0.134 -4.132 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.130 1.860 -3.044 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.778 -0.162 -5.159 1.00 10.00 C ATOM 0 H ILE A 23 11.280 -1.326 -1.727 1.00 10.00 H new ATOM 0 HA ILE A 23 13.908 -0.865 -2.989 1.00 10.00 H new ATOM 0 HB ILE A 23 11.511 0.810 -2.085 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.073 -0.758 -3.969 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.011 0.906 -4.515 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.488 2.644 -3.444 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.566 2.193 -2.102 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.926 1.644 -3.756 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.324 -0.486 -6.095 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.365 0.740 -5.334 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.428 -0.950 -4.779 1.00 10.00 H new ATOM 394 N VAL A 24 13.351 0.168 0.080 1.00 10.00 N ATOM 395 CA VAL A 24 14.071 0.628 1.310 1.00 10.00 C ATOM 396 C VAL A 24 14.837 -0.551 1.925 1.00 10.00 C ATOM 397 O VAL A 24 15.870 -0.379 2.543 1.00 10.00 O ATOM 398 CB VAL A 24 12.974 1.126 2.263 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.604 1.597 3.577 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.225 2.298 1.617 1.00 10.00 C ATOM 0 H VAL A 24 12.348 0.026 0.196 1.00 10.00 H new ATOM 0 HA VAL A 24 14.798 1.413 1.101 1.00 10.00 H new ATOM 0 HB VAL A 24 12.279 0.311 2.463 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.822 1.949 4.250 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.137 0.768 4.043 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.302 2.409 3.375 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.447 2.650 2.294 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.924 3.109 1.414 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.771 1.969 0.683 1.00 10.00 H new ATOM 410 N LEU A 25 14.334 -1.748 1.746 1.00 10.00 N ATOM 411 CA LEU A 25 15.019 -2.957 2.301 1.00 10.00 C ATOM 412 C LEU A 25 16.388 -3.149 1.629 1.00 10.00 C ATOM 413 O LEU A 25 17.361 -3.480 2.279 1.00 10.00 O ATOM 414 CB LEU A 25 14.076 -4.125 1.973 1.00 10.00 C ATOM 415 CG LEU A 25 14.793 -5.465 2.179 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.236 -5.597 3.637 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.837 -6.610 1.834 1.00 10.00 C ATOM 0 H LEU A 25 13.472 -1.941 1.236 1.00 10.00 H new ATOM 0 HA LEU A 25 15.208 -2.876 3.371 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.192 -4.077 2.609 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.732 -4.044 0.942 1.00 10.00 H new ATOM 0 HG LEU A 25 15.669 -5.508 1.531 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.745 -6.551 3.778 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.916 -4.783 3.886 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.363 -5.552 4.288 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.344 -7.564 1.980 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.962 -6.561 2.482 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.523 -6.521 0.794 1.00 10.00 H new ATOM 429 N GLY A 26 16.465 -2.946 0.335 1.00 10.00 N ATOM 430 CA GLY A 26 17.766 -3.118 -0.383 1.00 10.00 C ATOM 431 C GLY A 26 18.771 -2.057 0.087 1.00 10.00 C ATOM 432 O GLY A 26 19.908 -2.365 0.392 1.00 10.00 O ATOM 0 H GLY A 26 15.681 -2.668 -0.255 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.164 -4.115 -0.197 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.611 -3.032 -1.459 1.00 10.00 H new ATOM 436 N TRP A 27 18.359 -0.814 0.146 1.00 10.00 N ATOM 437 CA TRP A 27 19.291 0.267 0.595 1.00 10.00 C ATOM 438 C TRP A 27 19.328 0.331 2.129 1.00 10.00 C ATOM 439 O TRP A 27 18.417 0.834 2.762 1.00 10.00 O ATOM 440 CB TRP A 27 18.718 1.563 0.009 1.00 10.00 C ATOM 441 CG TRP A 27 19.451 1.916 -1.247 1.00 10.00 C ATOM 442 CD1 TRP A 27 20.267 2.987 -1.394 1.00 10.00 C ATOM 443 CD2 TRP A 27 19.452 1.223 -2.530 1.00 10.00 C ATOM 444 NE1 TRP A 27 20.767 2.994 -2.685 1.00 10.00 N ATOM 445 CE2 TRP A 27 20.295 1.928 -3.423 1.00 10.00 C ATOM 446 CE3 TRP A 27 18.811 0.062 -3.002 1.00 10.00 C ATOM 447 CZ2 TRP A 27 20.493 1.497 -4.736 1.00 10.00 C ATOM 448 CZ3 TRP A 27 19.009 -0.373 -4.322 1.00 10.00 C ATOM 449 CH2 TRP A 27 19.849 0.343 -5.187 1.00 10.00 C ATOM 0 H TRP A 27 17.419 -0.502 -0.097 1.00 10.00 H new ATOM 0 HA TRP A 27 20.314 0.094 0.262 1.00 10.00 H new ATOM 0 HB2 TRP A 27 17.656 1.440 -0.201 1.00 10.00 H new ATOM 0 HB3 TRP A 27 18.808 2.372 0.734 1.00 10.00 H new ATOM 0 HD1 TRP A 27 20.491 3.716 -0.629 1.00 10.00 H new ATOM 0 HE1 TRP A 27 21.407 3.701 -3.047 1.00 10.00 H new ATOM 0 HE3 TRP A 27 18.163 -0.498 -2.344 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 21.140 2.053 -5.399 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 18.511 -1.265 -4.674 1.00 10.00 H new ATOM 0 HH2 TRP A 27 19.998 0.002 -6.201 1.00 10.00 H new ATOM 460 N ALA A 28 20.378 -0.178 2.729 1.00 10.00 N ATOM 461 CA ALA A 28 20.483 -0.153 4.221 1.00 10.00 C ATOM 462 C ALA A 28 21.929 0.128 4.651 1.00 10.00 C ATOM 463 O ALA A 28 22.120 1.016 5.465 1.00 10.00 O ATOM 464 CB ALA A 28 20.049 -1.549 4.673 1.00 10.00 C ATOM 465 OXT ALA A 28 22.821 -0.548 4.160 1.00 10.00 O ATOM 0 H ALA A 28 21.167 -0.610 2.248 1.00 10.00 H new ATOM 0 HA ALA A 28 19.866 0.629 4.663 1.00 10.00 H new ATOM 0 HB1 ALA A 28 20.099 -1.611 5.760 1.00 10.00 H new ATOM 0 HB2 ALA A 28 19.026 -1.736 4.345 1.00 10.00 H new ATOM 0 HB3 ALA A 28 20.712 -2.295 4.236 1.00 10.00 H new TER 471 ALA A 28