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 17 ASN : amide:sc= 1.03 K(o=2.2,f=-4.9!) USER MOD Set 1.2: A 21 LYS NZ :NH3+ 160:sc= 1.21 (180deg=0) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 13 HIS : no HD1:sc= -0.0245 X(o=-0.025,f=0) USER MOD Single : A 1 SER N :NH3+ 146:sc= 0.12 (180deg=0.00773) USER MOD Single : A 1 SER OG : rot 180:sc= 0.078 USER MOD Single : A 3 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.17) USER MOD Single : A 4 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 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.879 -5.270 -1.380 1.00 10.00 N ATOM 2 CA SER A 1 -15.518 -5.073 -1.965 1.00 10.00 C ATOM 3 C SER A 1 -15.569 -4.033 -3.092 1.00 10.00 C ATOM 4 O SER A 1 -16.481 -4.029 -3.898 1.00 10.00 O ATOM 5 CB SER A 1 -15.117 -6.442 -2.520 1.00 10.00 C ATOM 6 OG SER A 1 -15.222 -7.418 -1.490 1.00 10.00 O ATOM 0 H1 SER A 1 -16.991 -6.262 -1.089 1.00 10.00 H new ATOM 0 H2 SER A 1 -16.994 -4.651 -0.552 1.00 10.00 H new ATOM 0 H3 SER A 1 -17.600 -5.034 -2.091 1.00 10.00 H new ATOM 0 HA SER A 1 -14.804 -4.708 -1.226 1.00 10.00 H new ATOM 0 HB2 SER A 1 -15.761 -6.710 -3.357 1.00 10.00 H new ATOM 0 HB3 SER A 1 -14.096 -6.408 -2.901 1.00 10.00 H new ATOM 0 HG SER A 1 -14.967 -8.296 -1.844 1.00 10.00 H new ATOM 14 N GLY A 2 -14.598 -3.153 -3.153 1.00 10.00 N ATOM 15 CA GLY A 2 -14.584 -2.113 -4.225 1.00 10.00 C ATOM 16 C GLY A 2 -15.770 -1.162 -4.039 1.00 10.00 C ATOM 17 O GLY A 2 -16.606 -1.023 -4.912 1.00 10.00 O ATOM 0 H GLY A 2 -13.813 -3.112 -2.503 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -13.649 -1.554 -4.190 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -14.636 -2.587 -5.205 1.00 10.00 H new ATOM 21 N ASN A 3 -15.850 -0.511 -2.904 1.00 10.00 N ATOM 22 CA ASN A 3 -16.982 0.431 -2.651 1.00 10.00 C ATOM 23 C ASN A 3 -16.458 1.725 -2.007 1.00 10.00 C ATOM 24 O ASN A 3 -16.373 2.754 -2.648 1.00 10.00 O ATOM 25 CB ASN A 3 -17.912 -0.331 -1.695 1.00 10.00 C ATOM 26 CG ASN A 3 -18.932 0.630 -1.076 1.00 10.00 C ATOM 27 OD1 ASN A 3 -19.765 1.177 -1.767 1.00 10.00 O ATOM 28 ND2 ASN A 3 -18.902 0.859 0.210 1.00 10.00 N ATOM 0 H ASN A 3 -15.178 -0.592 -2.141 1.00 10.00 H new ATOM 0 HA ASN A 3 -17.498 0.729 -3.564 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.429 -1.125 -2.234 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -17.327 -0.808 -0.909 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -19.578 1.497 0.630 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -18.202 0.400 0.794 1.00 10.00 H new ATOM 35 N TYR A 4 -16.106 1.672 -0.746 1.00 10.00 N ATOM 36 CA TYR A 4 -15.584 2.884 -0.047 1.00 10.00 C ATOM 37 C TYR A 4 -14.724 2.447 1.146 1.00 10.00 C ATOM 38 O TYR A 4 -13.518 2.586 1.127 1.00 10.00 O ATOM 39 CB TYR A 4 -16.832 3.654 0.411 1.00 10.00 C ATOM 40 CG TYR A 4 -16.437 4.746 1.383 1.00 10.00 C ATOM 41 CD1 TYR A 4 -15.616 5.800 0.961 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.891 4.700 2.706 1.00 10.00 C ATOM 43 CE1 TYR A 4 -15.249 6.805 1.864 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.525 5.705 3.608 1.00 10.00 C ATOM 45 CZ TYR A 4 -15.703 6.758 3.186 1.00 10.00 C ATOM 46 OH TYR A 4 -15.342 7.749 4.076 1.00 10.00 O ATOM 0 H TYR A 4 -16.159 0.833 -0.168 1.00 10.00 H new ATOM 0 HA TYR A 4 -14.955 3.507 -0.683 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.338 4.088 -0.451 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.537 2.971 0.885 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -15.266 5.837 -0.060 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -17.524 3.888 3.031 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -14.615 7.617 1.540 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.876 5.669 4.629 1.00 10.00 H new ATOM 0 HH TYR A 4 -15.744 7.565 4.951 1.00 10.00 H new ATOM 56 N VAL A 5 -15.334 1.901 2.173 1.00 10.00 N ATOM 57 CA VAL A 5 -14.542 1.435 3.355 1.00 10.00 C ATOM 58 C VAL A 5 -13.679 0.240 2.941 1.00 10.00 C ATOM 59 O VAL A 5 -12.502 0.177 3.241 1.00 10.00 O ATOM 60 CB VAL A 5 -15.576 1.024 4.414 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.855 0.498 5.658 1.00 10.00 C ATOM 62 CG2 VAL A 5 -16.426 2.238 4.803 1.00 10.00 C ATOM 0 H VAL A 5 -16.342 1.759 2.243 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.875 2.205 3.742 1.00 10.00 H new ATOM 0 HB VAL A 5 -16.218 0.244 4.004 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.590 0.207 6.409 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.249 -0.367 5.389 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -14.212 1.279 6.064 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -17.159 1.943 5.554 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.782 3.018 5.210 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -16.943 2.618 3.922 1.00 10.00 H new ATOM 72 N LEU A 6 -14.259 -0.691 2.229 1.00 10.00 N ATOM 73 CA LEU A 6 -13.486 -1.883 1.758 1.00 10.00 C ATOM 74 C LEU A 6 -12.585 -1.501 0.571 1.00 10.00 C ATOM 75 O LEU A 6 -11.759 -2.279 0.137 1.00 10.00 O ATOM 76 CB LEU A 6 -14.543 -2.903 1.318 1.00 10.00 C ATOM 77 CG LEU A 6 -15.073 -3.662 2.539 1.00 10.00 C ATOM 78 CD1 LEU A 6 -16.371 -3.012 3.024 1.00 10.00 C ATOM 79 CD2 LEU A 6 -15.347 -5.118 2.155 1.00 10.00 C ATOM 0 H LEU A 6 -15.240 -0.678 1.951 1.00 10.00 H new ATOM 0 HA LEU A 6 -12.836 -2.281 2.538 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -15.363 -2.395 0.811 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -14.111 -3.603 0.603 1.00 10.00 H new ATOM 0 HG LEU A 6 -14.330 -3.628 3.336 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -16.747 -3.553 3.892 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -16.178 -1.975 3.298 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -17.114 -3.044 2.227 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -15.724 -5.658 3.023 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -16.089 -5.150 1.357 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -14.423 -5.583 1.811 1.00 10.00 H new ATOM 91 N ASP A 7 -12.739 -0.307 0.053 1.00 10.00 N ATOM 92 CA ASP A 7 -11.897 0.143 -1.094 1.00 10.00 C ATOM 93 C ASP A 7 -10.676 0.911 -0.573 1.00 10.00 C ATOM 94 O ASP A 7 -9.562 0.691 -1.012 1.00 10.00 O ATOM 95 CB ASP A 7 -12.806 1.067 -1.909 1.00 10.00 C ATOM 96 CG ASP A 7 -12.115 1.442 -3.220 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.179 0.653 -4.146 1.00 10.00 O ATOM 98 OD2 ASP A 7 -11.532 2.513 -3.274 1.00 10.00 O ATOM 0 H ASP A 7 -13.419 0.380 0.380 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.522 -0.689 -1.691 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.754 0.571 -2.115 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.034 1.966 -1.337 1.00 10.00 H new ATOM 103 N LEU A 8 -10.883 1.808 0.362 1.00 10.00 N ATOM 104 CA LEU A 8 -9.742 2.599 0.922 1.00 10.00 C ATOM 105 C LEU A 8 -8.838 1.715 1.797 1.00 10.00 C ATOM 106 O LEU A 8 -7.676 2.015 1.982 1.00 10.00 O ATOM 107 CB LEU A 8 -10.389 3.706 1.764 1.00 10.00 C ATOM 108 CG LEU A 8 -9.943 5.075 1.242 1.00 10.00 C ATOM 109 CD1 LEU A 8 -10.715 5.416 -0.036 1.00 10.00 C ATOM 110 CD2 LEU A 8 -10.224 6.142 2.303 1.00 10.00 C ATOM 0 H LEU A 8 -11.795 2.026 0.762 1.00 10.00 H new ATOM 0 HA LEU A 8 -9.109 3.004 0.132 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -11.475 3.624 1.718 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.105 3.594 2.810 1.00 10.00 H new ATOM 0 HG LEU A 8 -8.875 5.047 1.024 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -10.395 6.391 -0.405 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -10.517 4.658 -0.794 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -11.783 5.442 0.180 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -9.907 7.117 1.932 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -11.292 6.167 2.520 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -9.674 5.904 3.213 1.00 10.00 H new ATOM 122 N ILE A 9 -9.355 0.629 2.332 1.00 10.00 N ATOM 123 CA ILE A 9 -8.503 -0.262 3.184 1.00 10.00 C ATOM 124 C ILE A 9 -7.312 -0.789 2.369 1.00 10.00 C ATOM 125 O ILE A 9 -6.213 -0.911 2.882 1.00 10.00 O ATOM 126 CB ILE A 9 -9.422 -1.408 3.645 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.738 -2.182 4.777 1.00 10.00 C ATOM 128 CG2 ILE A 9 -9.713 -2.365 2.485 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.999 -1.479 6.111 1.00 10.00 C ATOM 0 H ILE A 9 -10.322 0.325 2.216 1.00 10.00 H new ATOM 0 HA ILE A 9 -8.085 0.266 4.041 1.00 10.00 H new ATOM 0 HB ILE A 9 -10.363 -0.983 3.996 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.116 -3.204 4.813 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -7.666 -2.245 4.592 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -10.364 -3.168 2.830 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -10.205 -1.821 1.679 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -8.778 -2.788 2.119 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.512 -2.031 6.915 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -8.599 -0.466 6.073 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -10.072 -1.439 6.297 1.00 10.00 H new ATOM 141 N TYR A 10 -7.508 -1.075 1.101 1.00 10.00 N ATOM 142 CA TYR A 10 -6.368 -1.562 0.272 1.00 10.00 C ATOM 143 C TYR A 10 -5.495 -0.377 -0.153 1.00 10.00 C ATOM 144 O TYR A 10 -4.323 -0.538 -0.435 1.00 10.00 O ATOM 145 CB TYR A 10 -6.977 -2.255 -0.947 1.00 10.00 C ATOM 146 CG TYR A 10 -5.931 -3.165 -1.545 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.748 -4.453 -1.030 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.130 -2.711 -2.599 1.00 10.00 C ATOM 149 CE1 TYR A 10 -4.766 -5.290 -1.572 1.00 10.00 C ATOM 150 CE2 TYR A 10 -4.146 -3.546 -3.139 1.00 10.00 C ATOM 151 CZ TYR A 10 -3.964 -4.836 -2.626 1.00 10.00 C ATOM 152 OH TYR A 10 -2.994 -5.660 -3.159 1.00 10.00 O ATOM 0 H TYR A 10 -8.400 -0.992 0.613 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.734 -2.254 0.827 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -7.858 -2.828 -0.658 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.303 -1.517 -1.680 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -6.364 -4.801 -0.214 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.271 -1.716 -2.995 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -4.627 -6.286 -1.177 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -3.527 -3.196 -3.952 1.00 10.00 H new ATOM 0 HH TYR A 10 -2.528 -5.191 -3.883 1.00 10.00 H new ATOM 162 N SER A 11 -6.046 0.819 -0.176 1.00 10.00 N ATOM 163 CA SER A 11 -5.226 2.012 -0.548 1.00 10.00 C ATOM 164 C SER A 11 -4.013 2.079 0.387 1.00 10.00 C ATOM 165 O SER A 11 -2.916 2.412 -0.023 1.00 10.00 O ATOM 166 CB SER A 11 -6.143 3.220 -0.339 1.00 10.00 C ATOM 167 OG SER A 11 -5.713 4.290 -1.171 1.00 10.00 O ATOM 0 H SER A 11 -7.022 1.015 0.046 1.00 10.00 H new ATOM 0 HA SER A 11 -4.859 1.976 -1.574 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.173 2.953 -0.575 1.00 10.00 H new ATOM 0 HB3 SER A 11 -6.124 3.528 0.706 1.00 10.00 H new ATOM 0 HG SER A 11 -6.300 5.063 -1.039 1.00 10.00 H new ATOM 173 N LEU A 12 -4.206 1.721 1.639 1.00 10.00 N ATOM 174 CA LEU A 12 -3.074 1.713 2.610 1.00 10.00 C ATOM 175 C LEU A 12 -2.068 0.631 2.199 1.00 10.00 C ATOM 176 O LEU A 12 -0.871 0.819 2.289 1.00 10.00 O ATOM 177 CB LEU A 12 -3.711 1.383 3.967 1.00 10.00 C ATOM 178 CG LEU A 12 -2.670 1.541 5.081 1.00 10.00 C ATOM 179 CD1 LEU A 12 -2.684 2.982 5.599 1.00 10.00 C ATOM 180 CD2 LEU A 12 -3.005 0.587 6.230 1.00 10.00 C ATOM 0 H LEU A 12 -5.105 1.434 2.025 1.00 10.00 H new ATOM 0 HA LEU A 12 -2.537 2.661 2.646 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -4.558 2.044 4.152 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.097 0.364 3.960 1.00 10.00 H new ATOM 0 HG LEU A 12 -1.681 1.307 4.686 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -1.943 3.091 6.391 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -2.446 3.664 4.783 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.673 3.218 5.992 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -2.265 0.698 7.023 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -3.995 0.822 6.621 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -2.994 -0.440 5.865 1.00 10.00 H new ATOM 192 N HIS A 13 -2.559 -0.492 1.726 1.00 10.00 N ATOM 193 CA HIS A 13 -1.650 -1.595 1.274 1.00 10.00 C ATOM 194 C HIS A 13 -0.715 -1.077 0.174 1.00 10.00 C ATOM 195 O HIS A 13 0.468 -1.358 0.175 1.00 10.00 O ATOM 196 CB HIS A 13 -2.576 -2.687 0.727 1.00 10.00 C ATOM 197 CG HIS A 13 -1.763 -3.903 0.367 1.00 10.00 C ATOM 198 ND1 HIS A 13 -1.507 -4.917 1.276 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.144 -4.277 -0.798 1.00 10.00 C ATOM 200 CE1 HIS A 13 -0.761 -5.845 0.647 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.511 -5.504 -0.620 1.00 10.00 N ATOM 0 H HIS A 13 -3.555 -0.692 1.633 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.022 -1.972 2.081 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.328 -2.947 1.472 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -3.109 -2.320 -0.150 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.147 -3.706 -1.715 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -0.408 -6.754 1.111 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.028 -6.029 -1.309 1.00 10.00 H new ATOM 209 N LYS A 14 -1.238 -0.310 -0.755 1.00 10.00 N ATOM 210 CA LYS A 14 -0.380 0.243 -1.850 1.00 10.00 C ATOM 211 C LYS A 14 0.661 1.200 -1.261 1.00 10.00 C ATOM 212 O LYS A 14 1.792 1.248 -1.703 1.00 10.00 O ATOM 213 CB LYS A 14 -1.340 0.993 -2.784 1.00 10.00 C ATOM 214 CG LYS A 14 -1.223 0.432 -4.204 1.00 10.00 C ATOM 215 CD LYS A 14 -2.202 1.162 -5.128 1.00 10.00 C ATOM 216 CE LYS A 14 -1.456 2.243 -5.920 1.00 10.00 C ATOM 217 NZ LYS A 14 -2.517 3.002 -6.643 1.00 10.00 N ATOM 0 H LYS A 14 -2.222 -0.044 -0.801 1.00 10.00 H new ATOM 0 HA LYS A 14 0.164 -0.537 -2.382 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.364 0.891 -2.426 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.106 2.058 -2.783 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -0.203 0.552 -4.570 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -1.437 -0.637 -4.202 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -2.669 0.453 -5.812 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -3.002 1.614 -4.542 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -0.888 2.895 -5.257 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -0.745 1.800 -6.617 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -2.080 3.759 -7.206 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -3.037 2.358 -7.273 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -3.176 3.419 -5.955 1.00 10.00 H new ATOM 231 N GLN A 15 0.282 1.948 -0.253 1.00 10.00 N ATOM 232 CA GLN A 15 1.243 2.895 0.393 1.00 10.00 C ATOM 233 C GLN A 15 2.401 2.104 1.017 1.00 10.00 C ATOM 234 O GLN A 15 3.548 2.499 0.936 1.00 10.00 O ATOM 235 CB GLN A 15 0.438 3.619 1.479 1.00 10.00 C ATOM 236 CG GLN A 15 0.283 5.097 1.109 1.00 10.00 C ATOM 237 CD GLN A 15 -1.093 5.327 0.477 1.00 10.00 C ATOM 238 OE1 GLN A 15 -1.278 5.095 -0.699 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.072 5.781 1.214 1.00 10.00 N ATOM 0 H GLN A 15 -0.655 1.943 0.151 1.00 10.00 H new ATOM 0 HA GLN A 15 1.673 3.600 -0.319 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.543 3.157 1.587 1.00 10.00 H new ATOM 0 HB3 GLN A 15 0.942 3.526 2.441 1.00 10.00 H new ATOM 0 HG2 GLN A 15 0.395 5.718 1.998 1.00 10.00 H new ATOM 0 HG3 GLN A 15 1.068 5.392 0.413 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -1.918 5.976 2.203 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.991 5.940 0.800 1.00 10.00 H new ATOM 248 N ILE A 16 2.102 0.980 1.626 1.00 10.00 N ATOM 249 CA ILE A 16 3.177 0.143 2.247 1.00 10.00 C ATOM 250 C ILE A 16 4.030 -0.504 1.146 1.00 10.00 C ATOM 251 O ILE A 16 5.217 -0.714 1.315 1.00 10.00 O ATOM 252 CB ILE A 16 2.437 -0.928 3.065 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.662 -0.265 4.215 1.00 10.00 C ATOM 254 CG2 ILE A 16 3.441 -1.932 3.641 1.00 10.00 C ATOM 255 CD1 ILE A 16 2.624 0.505 5.127 1.00 10.00 C ATOM 0 H ILE A 16 1.158 0.606 1.719 1.00 10.00 H new ATOM 0 HA ILE A 16 3.850 0.727 2.874 1.00 10.00 H new ATOM 0 HB ILE A 16 1.739 -1.450 2.411 1.00 10.00 H new ATOM 0 HG12 ILE A 16 0.910 0.413 3.813 1.00 10.00 H new ATOM 0 HG13 ILE A 16 1.132 -1.024 4.791 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.909 -2.688 4.219 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.982 -2.413 2.826 1.00 10.00 H new ATOM 0 HG23 ILE A 16 4.147 -1.411 4.288 1.00 10.00 H new ATOM 0 HD11 ILE A 16 2.063 0.970 5.938 1.00 10.00 H new ATOM 0 HD12 ILE A 16 3.360 -0.183 5.543 1.00 10.00 H new ATOM 0 HD13 ILE A 16 3.134 1.276 4.550 1.00 10.00 H new ATOM 267 N ASN A 17 3.430 -0.808 0.021 1.00 10.00 N ATOM 268 CA ASN A 17 4.195 -1.433 -1.104 1.00 10.00 C ATOM 269 C ASN A 17 5.274 -0.468 -1.613 1.00 10.00 C ATOM 270 O ASN A 17 6.382 -0.870 -1.920 1.00 10.00 O ATOM 271 CB ASN A 17 3.153 -1.699 -2.196 1.00 10.00 C ATOM 272 CG ASN A 17 3.672 -2.777 -3.149 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.454 -2.494 -4.035 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.268 -4.010 -3.004 1.00 10.00 N ATOM 0 H ASN A 17 2.440 -0.650 -0.167 1.00 10.00 H new ATOM 0 HA ASN A 17 4.705 -2.346 -0.798 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.213 -2.019 -1.746 1.00 10.00 H new ATOM 0 HB3 ASN A 17 2.946 -0.781 -2.747 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.609 -4.736 -3.634 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.612 -4.247 -2.260 1.00 10.00 H new ATOM 281 N ARG A 18 4.962 0.803 -1.697 1.00 10.00 N ATOM 282 CA ARG A 18 5.971 1.797 -2.176 1.00 10.00 C ATOM 283 C ARG A 18 6.962 2.147 -1.054 1.00 10.00 C ATOM 284 O ARG A 18 8.062 2.595 -1.316 1.00 10.00 O ATOM 285 CB ARG A 18 5.162 3.032 -2.581 1.00 10.00 C ATOM 286 CG ARG A 18 5.805 3.686 -3.807 1.00 10.00 C ATOM 287 CD ARG A 18 5.401 2.915 -5.068 1.00 10.00 C ATOM 288 NE ARG A 18 6.554 3.067 -6.002 1.00 10.00 N ATOM 289 CZ ARG A 18 6.386 3.660 -7.153 1.00 10.00 C ATOM 290 NH1 ARG A 18 5.779 3.030 -8.126 1.00 10.00 N ATOM 291 NH2 ARG A 18 6.823 4.880 -7.330 1.00 10.00 N ATOM 0 H ARG A 18 4.052 1.194 -1.454 1.00 10.00 H new ATOM 0 HA ARG A 18 6.561 1.407 -3.005 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.134 2.749 -2.805 1.00 10.00 H new ATOM 0 HB3 ARG A 18 5.125 3.742 -1.755 1.00 10.00 H new ATOM 0 HG2 ARG A 18 5.488 4.726 -3.886 1.00 10.00 H new ATOM 0 HG3 ARG A 18 6.890 3.691 -3.703 1.00 10.00 H new ATOM 0 HD2 ARG A 18 5.211 1.865 -4.844 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.486 3.320 -5.501 1.00 10.00 H new ATOM 0 HE ARG A 18 7.473 2.708 -5.742 1.00 10.00 H new ATOM 0 HH11 ARG A 18 5.439 2.079 -7.984 1.00 10.00 H new ATOM 0 HH12 ARG A 18 5.646 3.490 -9.027 1.00 10.00 H new ATOM 0 HH21 ARG A 18 7.295 5.368 -6.569 1.00 10.00 H new ATOM 0 HH22 ARG A 18 6.692 5.343 -8.229 1.00 10.00 H new ATOM 305 N GLY A 19 6.580 1.946 0.190 1.00 10.00 N ATOM 306 CA GLY A 19 7.495 2.264 1.330 1.00 10.00 C ATOM 307 C GLY A 19 8.803 1.480 1.185 1.00 10.00 C ATOM 308 O GLY A 19 9.876 2.005 1.412 1.00 10.00 O ATOM 0 H GLY A 19 5.670 1.574 0.461 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.703 3.334 1.353 1.00 10.00 H new ATOM 0 HA3 GLY A 19 7.013 2.013 2.275 1.00 10.00 H new ATOM 312 N LEU A 20 8.725 0.230 0.796 1.00 10.00 N ATOM 313 CA LEU A 20 9.968 -0.584 0.624 1.00 10.00 C ATOM 314 C LEU A 20 10.450 -0.511 -0.833 1.00 10.00 C ATOM 315 O LEU A 20 10.835 -1.504 -1.421 1.00 10.00 O ATOM 316 CB LEU A 20 9.565 -2.015 0.995 1.00 10.00 C ATOM 317 CG LEU A 20 9.419 -2.131 2.515 1.00 10.00 C ATOM 318 CD1 LEU A 20 7.947 -2.342 2.875 1.00 10.00 C ATOM 319 CD2 LEU A 20 10.240 -3.321 3.017 1.00 10.00 C ATOM 0 H LEU A 20 7.855 -0.261 0.591 1.00 10.00 H new ATOM 0 HA LEU A 20 10.788 -0.224 1.245 1.00 10.00 H new ATOM 0 HB2 LEU A 20 8.625 -2.276 0.508 1.00 10.00 H new ATOM 0 HB3 LEU A 20 10.316 -2.719 0.637 1.00 10.00 H new ATOM 0 HG LEU A 20 9.779 -1.215 2.983 1.00 10.00 H new ATOM 0 HD11 LEU A 20 7.845 -2.424 3.957 1.00 10.00 H new ATOM 0 HD12 LEU A 20 7.360 -1.495 2.519 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.585 -3.257 2.406 1.00 10.00 H new ATOM 0 HD21 LEU A 20 10.136 -3.404 4.099 1.00 10.00 H new ATOM 0 HD22 LEU A 20 9.880 -4.236 2.547 1.00 10.00 H new ATOM 0 HD23 LEU A 20 11.290 -3.172 2.763 1.00 10.00 H new ATOM 331 N LYS A 21 10.434 0.664 -1.414 1.00 10.00 N ATOM 332 CA LYS A 21 10.890 0.818 -2.829 1.00 10.00 C ATOM 333 C LYS A 21 11.739 2.086 -2.973 1.00 10.00 C ATOM 334 O LYS A 21 12.847 2.039 -3.469 1.00 10.00 O ATOM 335 CB LYS A 21 9.608 0.927 -3.658 1.00 10.00 C ATOM 336 CG LYS A 21 9.103 -0.475 -4.006 1.00 10.00 C ATOM 337 CD LYS A 21 7.989 -0.374 -5.051 1.00 10.00 C ATOM 338 CE LYS A 21 7.760 -1.748 -5.691 1.00 10.00 C ATOM 339 NZ LYS A 21 6.304 -1.793 -6.010 1.00 10.00 N ATOM 0 H LYS A 21 10.123 1.526 -0.966 1.00 10.00 H new ATOM 0 HA LYS A 21 11.509 -0.018 -3.156 1.00 10.00 H new ATOM 0 HB2 LYS A 21 8.846 1.471 -3.099 1.00 10.00 H new ATOM 0 HB3 LYS A 21 9.799 1.493 -4.570 1.00 10.00 H new ATOM 0 HG2 LYS A 21 9.922 -1.083 -4.390 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.731 -0.972 -3.110 1.00 10.00 H new ATOM 0 HD2 LYS A 21 7.069 -0.021 -4.584 1.00 10.00 H new ATOM 0 HD3 LYS A 21 8.258 0.355 -5.816 1.00 10.00 H new ATOM 0 HE2 LYS A 21 8.364 -1.869 -6.590 1.00 10.00 H new ATOM 0 HE3 LYS A 21 8.039 -2.551 -5.009 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.129 -2.521 -6.732 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 5.767 -2.023 -5.149 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 5.999 -0.867 -6.372 1.00 10.00 H new ATOM 353 N LYS A 22 11.234 3.217 -2.538 1.00 10.00 N ATOM 354 CA LYS A 22 12.024 4.485 -2.647 1.00 10.00 C ATOM 355 C LYS A 22 13.214 4.449 -1.681 1.00 10.00 C ATOM 356 O LYS A 22 14.324 4.796 -2.039 1.00 10.00 O ATOM 357 CB LYS A 22 11.052 5.604 -2.263 1.00 10.00 C ATOM 358 CG LYS A 22 11.647 6.956 -2.669 1.00 10.00 C ATOM 359 CD LYS A 22 10.764 8.089 -2.139 1.00 10.00 C ATOM 360 CE LYS A 22 11.231 8.491 -0.736 1.00 10.00 C ATOM 361 NZ LYS A 22 10.503 9.756 -0.430 1.00 10.00 N ATOM 0 H LYS A 22 10.312 3.316 -2.114 1.00 10.00 H new ATOM 0 HA LYS A 22 12.429 4.631 -3.648 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.093 5.453 -2.758 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.864 5.585 -1.190 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.657 7.053 -2.272 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.724 7.019 -3.754 1.00 10.00 H new ATOM 0 HD2 LYS A 22 10.814 8.947 -2.810 1.00 10.00 H new ATOM 0 HD3 LYS A 22 9.723 7.768 -2.109 1.00 10.00 H new ATOM 0 HE2 LYS A 22 10.998 7.716 -0.006 1.00 10.00 H new ATOM 0 HE3 LYS A 22 12.310 8.641 -0.708 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.773 10.092 0.517 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 10.750 10.478 -1.137 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 9.478 9.582 -0.456 1.00 10.00 H new ATOM 375 N ILE A 23 12.990 4.026 -0.460 1.00 10.00 N ATOM 376 CA ILE A 23 14.106 3.958 0.535 1.00 10.00 C ATOM 377 C ILE A 23 14.941 2.692 0.304 1.00 10.00 C ATOM 378 O ILE A 23 16.146 2.703 0.443 1.00 10.00 O ATOM 379 CB ILE A 23 13.422 3.915 1.911 1.00 10.00 C ATOM 380 CG1 ILE A 23 12.589 5.189 2.126 1.00 10.00 C ATOM 381 CG2 ILE A 23 14.482 3.811 3.013 1.00 10.00 C ATOM 382 CD1 ILE A 23 13.471 6.433 1.966 1.00 10.00 C ATOM 0 H ILE A 23 12.081 3.724 -0.109 1.00 10.00 H new ATOM 0 HA ILE A 23 14.785 4.807 0.451 1.00 10.00 H new ATOM 0 HB ILE A 23 12.766 3.045 1.951 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.769 5.221 1.409 1.00 10.00 H new ATOM 0 HG13 ILE A 23 12.142 5.177 3.120 1.00 10.00 H new ATOM 0 HG21 ILE A 23 13.993 3.781 3.987 1.00 10.00 H new ATOM 0 HG22 ILE A 23 15.066 2.901 2.872 1.00 10.00 H new ATOM 0 HG23 ILE A 23 15.142 4.677 2.965 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.869 7.328 2.121 1.00 10.00 H new ATOM 0 HD12 ILE A 23 14.276 6.405 2.701 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.896 6.451 0.963 1.00 10.00 H new ATOM 394 N VAL A 24 14.303 1.601 -0.051 1.00 10.00 N ATOM 395 CA VAL A 24 15.055 0.328 -0.296 1.00 10.00 C ATOM 396 C VAL A 24 15.961 0.473 -1.530 1.00 10.00 C ATOM 397 O VAL A 24 17.081 0.001 -1.541 1.00 10.00 O ATOM 398 CB VAL A 24 13.971 -0.735 -0.527 1.00 10.00 C ATOM 399 CG1 VAL A 24 14.603 -2.023 -1.061 1.00 10.00 C ATOM 400 CG2 VAL A 24 13.262 -1.035 0.797 1.00 10.00 C ATOM 0 H VAL A 24 13.293 1.537 -0.182 1.00 10.00 H new ATOM 0 HA VAL A 24 15.707 0.063 0.536 1.00 10.00 H new ATOM 0 HB VAL A 24 13.254 -0.358 -1.256 1.00 10.00 H new ATOM 0 HG11 VAL A 24 13.826 -2.770 -1.221 1.00 10.00 H new ATOM 0 HG12 VAL A 24 15.108 -1.816 -2.005 1.00 10.00 H new ATOM 0 HG13 VAL A 24 15.326 -2.401 -0.338 1.00 10.00 H new ATOM 0 HG21 VAL A 24 12.492 -1.789 0.635 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.987 -1.406 1.522 1.00 10.00 H new ATOM 0 HG23 VAL A 24 12.802 -0.123 1.178 1.00 10.00 H new ATOM 410 N LEU A 25 15.483 1.126 -2.563 1.00 10.00 N ATOM 411 CA LEU A 25 16.316 1.305 -3.794 1.00 10.00 C ATOM 412 C LEU A 25 17.141 2.599 -3.710 1.00 10.00 C ATOM 413 O LEU A 25 18.172 2.721 -4.344 1.00 10.00 O ATOM 414 CB LEU A 25 15.311 1.384 -4.950 1.00 10.00 C ATOM 415 CG LEU A 25 15.935 0.790 -6.215 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.735 -0.728 -6.219 1.00 10.00 C ATOM 417 CD2 LEU A 25 15.259 1.394 -7.449 1.00 10.00 C ATOM 0 H LEU A 25 14.553 1.542 -2.606 1.00 10.00 H new ATOM 0 HA LEU A 25 17.027 0.489 -3.924 1.00 10.00 H new ATOM 0 HB2 LEU A 25 14.401 0.842 -4.692 1.00 10.00 H new ATOM 0 HB3 LEU A 25 15.025 2.421 -5.126 1.00 10.00 H new ATOM 0 HG LEU A 25 17.001 1.017 -6.235 1.00 10.00 H new ATOM 0 HD11 LEU A 25 16.179 -1.151 -7.120 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.214 -1.160 -5.341 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.669 -0.955 -6.199 1.00 10.00 H new ATOM 0 HD21 LEU A 25 15.703 0.971 -8.350 1.00 10.00 H new ATOM 0 HD22 LEU A 25 14.193 1.166 -7.428 1.00 10.00 H new ATOM 0 HD23 LEU A 25 15.399 2.475 -7.448 1.00 10.00 H new ATOM 429 N GLY A 26 16.697 3.565 -2.937 1.00 10.00 N ATOM 430 CA GLY A 26 17.455 4.847 -2.816 1.00 10.00 C ATOM 431 C GLY A 26 17.472 5.298 -1.353 1.00 10.00 C ATOM 432 O GLY A 26 16.856 6.284 -0.991 1.00 10.00 O ATOM 0 H GLY A 26 15.840 3.517 -2.385 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.475 4.714 -3.178 1.00 10.00 H new ATOM 0 HA3 GLY A 26 16.994 5.614 -3.438 1.00 10.00 H new ATOM 436 N TRP A 27 18.173 4.579 -0.511 1.00 10.00 N ATOM 437 CA TRP A 27 18.236 4.959 0.938 1.00 10.00 C ATOM 438 C TRP A 27 19.113 6.209 1.143 1.00 10.00 C ATOM 439 O TRP A 27 18.943 6.936 2.103 1.00 10.00 O ATOM 440 CB TRP A 27 18.826 3.730 1.658 1.00 10.00 C ATOM 441 CG TRP A 27 20.321 3.700 1.525 1.00 10.00 C ATOM 442 CD1 TRP A 27 21.002 3.143 0.496 1.00 10.00 C ATOM 443 CD2 TRP A 27 21.325 4.234 2.437 1.00 10.00 C ATOM 444 NE1 TRP A 27 22.359 3.305 0.719 1.00 10.00 N ATOM 445 CE2 TRP A 27 22.607 3.971 1.901 1.00 10.00 C ATOM 446 CE3 TRP A 27 21.246 4.917 3.665 1.00 10.00 C ATOM 447 CZ2 TRP A 27 23.770 4.371 2.560 1.00 10.00 C ATOM 448 CZ3 TRP A 27 22.414 5.320 4.331 1.00 10.00 C ATOM 449 CH2 TRP A 27 23.675 5.048 3.779 1.00 10.00 C ATOM 0 H TRP A 27 18.705 3.746 -0.763 1.00 10.00 H new ATOM 0 HA TRP A 27 17.254 5.217 1.334 1.00 10.00 H new ATOM 0 HB2 TRP A 27 18.551 3.754 2.712 1.00 10.00 H new ATOM 0 HB3 TRP A 27 18.401 2.818 1.238 1.00 10.00 H new ATOM 0 HD1 TRP A 27 20.559 2.653 -0.359 1.00 10.00 H new ATOM 0 HE1 TRP A 27 23.087 2.972 0.086 1.00 10.00 H new ATOM 0 HE3 TRP A 27 20.280 5.132 4.098 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 24.738 4.159 2.131 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 22.342 5.842 5.274 1.00 10.00 H new ATOM 0 HH2 TRP A 27 24.570 5.361 4.295 1.00 10.00 H new ATOM 460 N ALA A 28 20.041 6.464 0.249 1.00 10.00 N ATOM 461 CA ALA A 28 20.919 7.665 0.392 1.00 10.00 C ATOM 462 C ALA A 28 21.147 8.319 -0.976 1.00 10.00 C ATOM 463 O ALA A 28 20.850 9.495 -1.104 1.00 10.00 O ATOM 464 CB ALA A 28 22.237 7.135 0.963 1.00 10.00 C ATOM 465 OXT ALA A 28 21.613 7.633 -1.875 1.00 10.00 O ATOM 0 H ALA A 28 20.226 5.890 -0.573 1.00 10.00 H new ATOM 0 HA ALA A 28 20.476 8.424 1.037 1.00 10.00 H new ATOM 0 HB1 ALA A 28 22.935 7.962 1.096 1.00 10.00 H new ATOM 0 HB2 ALA A 28 22.051 6.659 1.926 1.00 10.00 H new ATOM 0 HB3 ALA A 28 22.665 6.406 0.274 1.00 10.00 H new TER 471 ALA A 28