USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 242 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 24 ASN :FLIP amide:sc= -0.266 F(o=-2.9,f=-0.45) USER MOD Set 1.2: A 28 ASN : amide:sc= -0.185 K(o=-0.45,f=-2.7!) USER MOD Single : A 1 HIS : no HD1:sc= -0.11 X(o=-0.11,f=-0.25) USER MOD Single : A 1 HIS N :NH3+ 172:sc= 0 (180deg=-0.0639) USER MOD Single : A 2 SER OG : rot 38:sc= 0.912 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -5.23! C(o=-5.2!,f=-9.4!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -70:sc= 1.16 USER MOD Single : A 15 LYS NZ :NH3+ 146:sc= -1.85 (180deg=-3.88!) USER MOD Single : A 16 GLN : amide:sc= -0.318 X(o=-0.32,f=-0.33) USER MOD Single : A 17 MET CE :methyl 166:sc= 0 (180deg=-0.112) USER MOD Single : A 20 LYS NZ :NH3+ -132:sc= -1.35! (180deg=-3.55!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -21.662 1.139 4.157 1.00 0.00 N ATOM 2 CA HIS A 1 -22.533 1.297 2.998 1.00 0.00 C ATOM 3 C HIS A 1 -21.934 2.281 1.997 1.00 0.00 C ATOM 4 O HIS A 1 -22.640 3.122 1.441 1.00 0.00 O ATOM 5 CB HIS A 1 -23.918 1.775 3.435 1.00 0.00 C ATOM 6 CG HIS A 1 -24.979 1.566 2.399 1.00 0.00 C ATOM 7 ND1 HIS A 1 -25.182 0.359 1.763 1.00 0.00 N ATOM 8 CD2 HIS A 1 -25.900 2.417 1.891 1.00 0.00 C ATOM 9 CE1 HIS A 1 -26.181 0.478 0.907 1.00 0.00 C ATOM 10 NE2 HIS A 1 -26.634 1.717 0.965 1.00 0.00 N ATOM 0 H1 HIS A 1 -22.148 0.574 4.882 1.00 0.00 H new ATOM 0 H2 HIS A 1 -20.787 0.655 3.870 1.00 0.00 H new ATOM 0 H3 HIS A 1 -21.428 2.075 4.546 1.00 0.00 H new ATOM 0 HA HIS A 1 -22.629 0.326 2.512 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -24.204 1.250 4.346 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -23.866 2.836 3.681 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -26.033 3.454 2.163 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -26.562 -0.305 0.268 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -27.404 2.093 0.412 1.00 0.00 H new ATOM 19 N SER A 2 -20.628 2.171 1.776 1.00 0.00 N ATOM 20 CA SER A 2 -19.934 3.054 0.846 1.00 0.00 C ATOM 21 C SER A 2 -18.562 2.493 0.485 1.00 0.00 C ATOM 22 O SER A 2 -17.798 2.081 1.359 1.00 0.00 O ATOM 23 CB SER A 2 -19.782 4.451 1.453 1.00 0.00 C ATOM 24 OG SER A 2 -20.895 5.268 1.136 1.00 0.00 O ATOM 0 H SER A 2 -20.030 1.480 2.228 1.00 0.00 H new ATOM 0 HA SER A 2 -20.530 3.123 -0.064 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.682 4.372 2.535 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.868 4.915 1.081 1.00 0.00 H new ATOM 0 HG SER A 2 -21.714 4.731 1.167 1.00 0.00 H new ATOM 30 N ASP A 3 -18.256 2.480 -0.808 1.00 0.00 N ATOM 31 CA ASP A 3 -16.977 1.970 -1.286 1.00 0.00 C ATOM 32 C ASP A 3 -15.818 2.761 -0.686 1.00 0.00 C ATOM 33 O ASP A 3 -14.658 2.371 -0.809 1.00 0.00 O ATOM 34 CB ASP A 3 -16.917 2.033 -2.813 1.00 0.00 C ATOM 35 CG ASP A 3 -15.565 1.614 -3.357 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.376 0.405 -3.606 1.00 0.00 O ATOM 37 OD2 ASP A 3 -14.697 2.495 -3.533 1.00 0.00 O ATOM 0 H ASP A 3 -18.877 2.817 -1.544 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.887 0.931 -0.969 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.689 1.388 -3.231 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -17.138 3.049 -3.141 1.00 0.00 H new ATOM 42 N ALA A 4 -16.142 3.875 -0.038 1.00 0.00 N ATOM 43 CA ALA A 4 -15.129 4.720 0.582 1.00 0.00 C ATOM 44 C ALA A 4 -14.198 3.901 1.469 1.00 0.00 C ATOM 45 O ALA A 4 -12.975 3.982 1.346 1.00 0.00 O ATOM 46 CB ALA A 4 -15.788 5.829 1.388 1.00 0.00 C ATOM 0 H ALA A 4 -17.098 4.213 0.071 1.00 0.00 H new ATOM 0 HA ALA A 4 -14.531 5.168 -0.211 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -15.020 6.452 1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -16.406 6.439 0.729 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -16.411 5.391 2.168 1.00 0.00 H new ATOM 52 N VAL A 5 -14.783 3.111 2.363 1.00 0.00 N ATOM 53 CA VAL A 5 -14.006 2.275 3.271 1.00 0.00 C ATOM 54 C VAL A 5 -13.184 1.246 2.503 1.00 0.00 C ATOM 55 O VAL A 5 -12.038 0.964 2.854 1.00 0.00 O ATOM 56 CB VAL A 5 -14.914 1.544 4.277 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.878 0.618 3.551 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.077 0.771 5.285 1.00 0.00 C ATOM 0 H VAL A 5 -15.793 3.032 2.478 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.334 2.939 3.816 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.500 2.287 4.818 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.512 0.110 4.278 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.500 1.201 2.872 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.314 -0.121 2.982 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.735 0.260 5.989 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.464 0.036 4.762 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.431 1.462 5.828 1.00 0.00 H new ATOM 68 N PHE A 6 -13.777 0.688 1.453 1.00 0.00 N ATOM 69 CA PHE A 6 -13.100 -0.311 0.634 1.00 0.00 C ATOM 70 C PHE A 6 -11.851 0.276 -0.018 1.00 0.00 C ATOM 71 O PHE A 6 -10.752 -0.261 0.124 1.00 0.00 O ATOM 72 CB PHE A 6 -14.047 -0.846 -0.442 1.00 0.00 C ATOM 73 CG PHE A 6 -15.018 -1.870 0.071 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.197 -1.480 0.685 1.00 0.00 C ATOM 75 CD2 PHE A 6 -14.753 -3.224 -0.062 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.094 -2.420 1.158 1.00 0.00 C ATOM 77 CE2 PHE A 6 -15.646 -4.168 0.408 1.00 0.00 C ATOM 78 CZ PHE A 6 -16.817 -3.766 1.020 1.00 0.00 C ATOM 0 H PHE A 6 -14.725 0.910 1.149 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.798 -1.133 1.283 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.603 -0.013 -0.872 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.458 -1.286 -1.247 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.418 -0.429 0.796 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -13.838 -3.545 -0.538 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.010 -2.102 1.635 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -15.428 -5.220 0.297 1.00 0.00 H new ATOM 0 HZ PHE A 6 -17.515 -4.503 1.390 1.00 0.00 H new ATOM 88 N THR A 7 -12.028 1.382 -0.734 1.00 0.00 N ATOM 89 CA THR A 7 -10.918 2.041 -1.410 1.00 0.00 C ATOM 90 C THR A 7 -9.942 2.642 -0.405 1.00 0.00 C ATOM 91 O THR A 7 -8.727 2.602 -0.605 1.00 0.00 O ATOM 92 CB THR A 7 -11.415 3.153 -2.353 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.311 3.718 -3.069 1.00 0.00 O ATOM 94 CG2 THR A 7 -12.131 4.245 -1.573 1.00 0.00 C ATOM 0 H THR A 7 -12.930 1.840 -0.861 1.00 0.00 H new ATOM 0 HA THR A 7 -10.407 1.278 -1.997 1.00 0.00 H new ATOM 0 HB THR A 7 -12.119 2.712 -3.059 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.636 4.423 -3.667 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.473 5.019 -2.260 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.988 3.818 -1.052 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.446 4.682 -0.846 1.00 0.00 H new ATOM 102 N ASP A 8 -10.479 3.197 0.676 1.00 0.00 N ATOM 103 CA ASP A 8 -9.654 3.805 1.714 1.00 0.00 C ATOM 104 C ASP A 8 -8.669 2.791 2.288 1.00 0.00 C ATOM 105 O ASP A 8 -7.532 3.132 2.612 1.00 0.00 O ATOM 106 CB ASP A 8 -10.535 4.368 2.830 1.00 0.00 C ATOM 107 CG ASP A 8 -9.837 4.363 4.176 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.643 4.727 4.227 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.485 3.998 5.179 1.00 0.00 O ATOM 0 H ASP A 8 -11.482 3.239 0.856 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.087 4.620 1.263 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.827 5.388 2.579 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.451 3.781 2.897 1.00 0.00 H new ATOM 114 N ASN A 9 -9.114 1.545 2.411 1.00 0.00 N ATOM 115 CA ASN A 9 -8.272 0.483 2.948 1.00 0.00 C ATOM 116 C ASN A 9 -7.191 0.088 1.948 1.00 0.00 C ATOM 117 O ASN A 9 -6.075 -0.267 2.331 1.00 0.00 O ATOM 118 CB ASN A 9 -9.122 -0.738 3.306 1.00 0.00 C ATOM 119 CG ASN A 9 -8.296 -1.866 3.894 1.00 0.00 C ATOM 120 OD1 ASN A 9 -7.189 -2.144 3.434 1.00 0.00 O ATOM 121 ND2 ASN A 9 -8.833 -2.521 4.918 1.00 0.00 N ATOM 0 H ASN A 9 -10.053 1.246 2.146 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.788 0.858 3.850 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.892 -0.445 4.020 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.635 -1.095 2.413 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.324 -3.289 5.356 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.754 -2.256 5.266 1.00 0.00 H new ATOM 128 N TYR A 10 -7.528 0.152 0.665 1.00 0.00 N ATOM 129 CA TYR A 10 -6.586 -0.200 -0.391 1.00 0.00 C ATOM 130 C TYR A 10 -5.410 0.771 -0.419 1.00 0.00 C ATOM 131 O TYR A 10 -4.277 0.386 -0.711 1.00 0.00 O ATOM 132 CB TYR A 10 -7.289 -0.205 -1.750 1.00 0.00 C ATOM 133 CG TYR A 10 -8.486 -1.127 -1.809 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.546 -2.271 -1.021 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.556 -0.857 -2.653 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.636 -3.117 -1.072 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.651 -1.696 -2.709 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.687 -2.825 -1.917 1.00 0.00 C ATOM 139 OH TYR A 10 -11.776 -3.665 -1.972 1.00 0.00 O ATOM 0 H TYR A 10 -8.446 0.444 0.331 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.204 -1.199 -0.183 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.610 0.809 -1.987 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.575 -0.501 -2.518 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.726 -2.502 -0.357 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.531 0.025 -3.276 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.666 -4.002 -0.454 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.475 -1.470 -3.369 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.427 -3.315 -2.615 1.00 0.00 H new ATOM 149 N THR A 11 -5.686 2.034 -0.111 1.00 0.00 N ATOM 150 CA THR A 11 -4.653 3.062 -0.100 1.00 0.00 C ATOM 151 C THR A 11 -3.626 2.798 0.995 1.00 0.00 C ATOM 152 O THR A 11 -2.422 2.921 0.772 1.00 0.00 O ATOM 153 CB THR A 11 -5.257 4.464 0.106 1.00 0.00 C ATOM 154 OG1 THR A 11 -5.796 4.576 1.428 1.00 0.00 O ATOM 155 CG2 THR A 11 -6.349 4.738 -0.917 1.00 0.00 C ATOM 0 H THR A 11 -6.617 2.370 0.134 1.00 0.00 H new ATOM 0 HA THR A 11 -4.161 3.026 -1.072 1.00 0.00 H new ATOM 0 HB THR A 11 -4.464 5.200 -0.026 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.596 4.015 1.504 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.761 5.734 -0.752 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.929 4.681 -1.921 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.141 3.996 -0.812 1.00 0.00 H new ATOM 163 N ARG A 12 -4.110 2.434 2.178 1.00 0.00 N ATOM 164 CA ARG A 12 -3.233 2.152 3.308 1.00 0.00 C ATOM 165 C ARG A 12 -2.507 0.824 3.116 1.00 0.00 C ATOM 166 O ARG A 12 -1.303 0.722 3.355 1.00 0.00 O ATOM 167 CB ARG A 12 -4.037 2.123 4.610 1.00 0.00 C ATOM 168 CG ARG A 12 -5.190 1.132 4.591 1.00 0.00 C ATOM 169 CD ARG A 12 -5.979 1.172 5.890 1.00 0.00 C ATOM 170 NE ARG A 12 -5.461 0.226 6.875 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.550 -1.093 6.746 1.00 0.00 C ATOM 172 NH1 ARG A 12 -6.135 -1.620 5.678 1.00 0.00 N ATOM 173 NH2 ARG A 12 -5.054 -1.888 7.685 1.00 0.00 N ATOM 0 H ARG A 12 -5.104 2.327 2.379 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.489 2.947 3.365 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.369 1.874 5.434 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.429 3.121 4.807 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.852 1.358 3.755 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.804 0.126 4.429 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.946 2.180 6.303 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.025 0.946 5.686 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.006 0.599 7.708 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.518 -1.012 4.954 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.202 -2.633 5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.604 -1.487 8.507 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.123 -2.901 7.585 1.00 0.00 H new ATOM 187 N LEU A 13 -3.247 -0.191 2.684 1.00 0.00 N ATOM 188 CA LEU A 13 -2.674 -1.514 2.459 1.00 0.00 C ATOM 189 C LEU A 13 -1.531 -1.449 1.452 1.00 0.00 C ATOM 190 O LEU A 13 -0.516 -2.128 1.605 1.00 0.00 O ATOM 191 CB LEU A 13 -3.752 -2.480 1.964 1.00 0.00 C ATOM 192 CG LEU A 13 -3.290 -3.909 1.673 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.203 -4.714 2.959 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.229 -4.581 0.682 1.00 0.00 C ATOM 0 H LEU A 13 -4.245 -0.124 2.483 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.277 -1.877 3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.546 -2.521 2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.190 -2.069 1.055 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.296 -3.866 1.229 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.873 -5.728 2.732 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.490 -4.243 3.636 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.184 -4.749 3.433 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.885 -5.597 0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.236 -4.612 1.099 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.240 -4.016 -0.250 1.00 0.00 H new ATOM 206 N ARG A 14 -1.703 -0.625 0.422 1.00 0.00 N ATOM 207 CA ARG A 14 -0.685 -0.471 -0.610 1.00 0.00 C ATOM 208 C ARG A 14 0.630 0.016 -0.008 1.00 0.00 C ATOM 209 O ARG A 14 1.709 -0.416 -0.414 1.00 0.00 O ATOM 210 CB ARG A 14 -1.162 0.511 -1.683 1.00 0.00 C ATOM 211 CG ARG A 14 -0.595 0.226 -3.064 1.00 0.00 C ATOM 212 CD ARG A 14 -0.899 1.356 -4.035 1.00 0.00 C ATOM 213 NE ARG A 14 -0.879 0.904 -5.424 1.00 0.00 N ATOM 214 CZ ARG A 14 -1.425 1.584 -6.426 1.00 0.00 C ATOM 215 NH1 ARG A 14 -2.031 2.741 -6.194 1.00 0.00 N ATOM 216 NH2 ARG A 14 -1.365 1.108 -7.663 1.00 0.00 N ATOM 0 H ARG A 14 -2.537 -0.055 0.281 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.516 -1.446 -1.068 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.250 0.481 -1.733 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.884 1.523 -1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.484 0.085 -2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.014 -0.705 -3.445 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.877 1.778 -3.805 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.168 2.154 -3.903 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.421 0.018 -5.636 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.078 3.110 -5.244 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.449 3.261 -6.965 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.899 0.219 -7.845 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.785 1.631 -8.432 1.00 0.00 H new ATOM 230 N LYS A 15 0.532 0.919 0.962 1.00 0.00 N ATOM 231 CA LYS A 15 1.713 1.465 1.621 1.00 0.00 C ATOM 232 C LYS A 15 2.551 0.354 2.245 1.00 0.00 C ATOM 233 O LYS A 15 3.774 0.339 2.113 1.00 0.00 O ATOM 234 CB LYS A 15 1.301 2.473 2.696 1.00 0.00 C ATOM 235 CG LYS A 15 2.436 3.374 3.151 1.00 0.00 C ATOM 236 CD LYS A 15 2.846 4.349 2.060 1.00 0.00 C ATOM 237 CE LYS A 15 4.338 4.643 2.107 1.00 0.00 C ATOM 238 NZ LYS A 15 5.144 3.399 2.246 1.00 0.00 N ATOM 0 H LYS A 15 -0.353 1.288 1.309 1.00 0.00 H new ATOM 0 HA LYS A 15 2.317 1.972 0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.490 3.091 2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.909 1.933 3.558 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.129 3.928 4.038 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.293 2.765 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.586 3.936 1.085 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.287 5.278 2.172 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.634 5.168 1.198 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.551 5.309 2.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.040 3.506 1.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.343 3.225 3.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.613 2.595 1.854 1.00 0.00 H new ATOM 252 N GLN A 16 1.883 -0.575 2.922 1.00 0.00 N ATOM 253 CA GLN A 16 2.568 -1.690 3.565 1.00 0.00 C ATOM 254 C GLN A 16 3.341 -2.517 2.543 1.00 0.00 C ATOM 255 O GLN A 16 4.501 -2.864 2.761 1.00 0.00 O ATOM 256 CB GLN A 16 1.562 -2.578 4.301 1.00 0.00 C ATOM 257 CG GLN A 16 1.258 -2.110 5.715 1.00 0.00 C ATOM 258 CD GLN A 16 2.497 -2.038 6.585 1.00 0.00 C ATOM 259 OE1 GLN A 16 3.007 -0.954 6.870 1.00 0.00 O ATOM 260 NE2 GLN A 16 2.989 -3.195 7.012 1.00 0.00 N ATOM 0 H GLN A 16 0.870 -0.578 3.039 1.00 0.00 H new ATOM 0 HA GLN A 16 3.277 -1.281 4.285 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.634 -2.611 3.731 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.949 -3.596 4.339 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.789 -1.127 5.675 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.537 -2.789 6.171 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.534 -4.070 6.751 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.822 -3.209 7.601 1.00 0.00 H new ATOM 269 N MET A 17 2.689 -2.829 1.427 1.00 0.00 N ATOM 270 CA MET A 17 3.317 -3.615 0.371 1.00 0.00 C ATOM 271 C MET A 17 4.410 -2.812 -0.327 1.00 0.00 C ATOM 272 O MET A 17 5.442 -3.359 -0.715 1.00 0.00 O ATOM 273 CB MET A 17 2.269 -4.066 -0.649 1.00 0.00 C ATOM 274 CG MET A 17 1.178 -4.940 -0.053 1.00 0.00 C ATOM 275 SD MET A 17 0.435 -6.047 -1.268 1.00 0.00 S ATOM 276 CE MET A 17 1.719 -7.284 -1.430 1.00 0.00 C ATOM 0 H MET A 17 1.728 -2.550 1.231 1.00 0.00 H new ATOM 0 HA MET A 17 3.772 -4.494 0.827 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.812 -3.186 -1.101 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.765 -4.614 -1.450 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.595 -5.530 0.763 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.403 -4.305 0.376 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.320 -8.157 -1.946 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.550 -6.873 -2.003 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.070 -7.576 -0.440 1.00 0.00 H new ATOM 286 N ALA A 18 4.177 -1.513 -0.483 1.00 0.00 N ATOM 287 CA ALA A 18 5.143 -0.636 -1.132 1.00 0.00 C ATOM 288 C ALA A 18 6.345 -0.379 -0.229 1.00 0.00 C ATOM 289 O ALA A 18 7.441 -0.086 -0.706 1.00 0.00 O ATOM 290 CB ALA A 18 4.483 0.678 -1.523 1.00 0.00 C ATOM 0 H ALA A 18 3.327 -1.045 -0.169 1.00 0.00 H new ATOM 0 HA ALA A 18 5.500 -1.133 -2.034 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.216 1.324 -2.007 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.662 0.482 -2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.098 1.171 -0.631 1.00 0.00 H new ATOM 296 N VAL A 19 6.131 -0.489 1.078 1.00 0.00 N ATOM 297 CA VAL A 19 7.196 -0.268 2.049 1.00 0.00 C ATOM 298 C VAL A 19 8.333 -1.265 1.852 1.00 0.00 C ATOM 299 O VAL A 19 9.505 -0.889 1.823 1.00 0.00 O ATOM 300 CB VAL A 19 6.673 -0.381 3.493 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.768 -0.889 4.419 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.137 0.960 3.971 1.00 0.00 C ATOM 0 H VAL A 19 5.229 -0.730 1.489 1.00 0.00 H new ATOM 0 HA VAL A 19 7.569 0.743 1.885 1.00 0.00 H new ATOM 0 HB VAL A 19 5.854 -1.100 3.510 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.380 -0.962 5.435 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.100 -1.872 4.085 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.610 -0.197 4.401 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.771 0.862 4.993 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.934 1.702 3.940 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.320 1.278 3.322 1.00 0.00 H new ATOM 312 N LYS A 20 7.979 -2.539 1.717 1.00 0.00 N ATOM 313 CA LYS A 20 8.969 -3.591 1.521 1.00 0.00 C ATOM 314 C LYS A 20 9.682 -3.426 0.183 1.00 0.00 C ATOM 315 O LYS A 20 10.906 -3.530 0.103 1.00 0.00 O ATOM 316 CB LYS A 20 8.300 -4.967 1.589 1.00 0.00 C ATOM 317 CG LYS A 20 7.759 -5.313 2.965 1.00 0.00 C ATOM 318 CD LYS A 20 6.572 -6.258 2.876 1.00 0.00 C ATOM 319 CE LYS A 20 5.475 -5.692 1.986 1.00 0.00 C ATOM 320 NZ LYS A 20 5.578 -6.198 0.589 1.00 0.00 N ATOM 0 H LYS A 20 7.014 -2.868 1.740 1.00 0.00 H new ATOM 0 HA LYS A 20 9.709 -3.513 2.318 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.483 -5.001 0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.021 -5.727 1.290 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.547 -5.772 3.562 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.460 -4.400 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.900 -7.220 2.483 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.174 -6.440 3.875 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.501 -5.957 2.397 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.535 -4.604 1.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.504 -5.401 -0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.494 -6.674 0.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.808 -6.873 0.407 1.00 0.00 H new ATOM 334 N LYS A 21 8.908 -3.166 -0.866 1.00 0.00 N ATOM 335 CA LYS A 21 9.465 -2.983 -2.201 1.00 0.00 C ATOM 336 C LYS A 21 10.368 -1.755 -2.250 1.00 0.00 C ATOM 337 O LYS A 21 11.420 -1.771 -2.889 1.00 0.00 O ATOM 338 CB LYS A 21 8.341 -2.844 -3.230 1.00 0.00 C ATOM 339 CG LYS A 21 7.634 -4.153 -3.539 1.00 0.00 C ATOM 340 CD LYS A 21 8.498 -5.065 -4.393 1.00 0.00 C ATOM 341 CE LYS A 21 7.747 -6.324 -4.800 1.00 0.00 C ATOM 342 NZ LYS A 21 8.251 -6.879 -6.086 1.00 0.00 N ATOM 0 H LYS A 21 7.893 -3.077 -0.817 1.00 0.00 H new ATOM 0 HA LYS A 21 10.063 -3.862 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.610 -2.124 -2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.753 -2.437 -4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.379 -4.659 -2.608 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.697 -3.948 -4.057 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.823 -4.530 -5.285 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.397 -5.339 -3.840 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.846 -7.075 -4.017 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.685 -6.099 -4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.714 -7.736 -6.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.133 -6.172 -6.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.259 -7.118 -5.990 1.00 0.00 H new ATOM 356 N TYR A 22 9.951 -0.693 -1.570 1.00 0.00 N ATOM 357 CA TYR A 22 10.722 0.545 -1.537 1.00 0.00 C ATOM 358 C TYR A 22 11.990 0.374 -0.706 1.00 0.00 C ATOM 359 O TYR A 22 13.094 0.668 -1.168 1.00 0.00 O ATOM 360 CB TYR A 22 9.875 1.683 -0.967 1.00 0.00 C ATOM 361 CG TYR A 22 8.977 2.341 -1.991 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.198 1.578 -2.852 1.00 0.00 C ATOM 363 CD2 TYR A 22 8.908 3.724 -2.097 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.376 2.173 -3.789 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.088 4.329 -3.031 1.00 0.00 C ATOM 366 CZ TYR A 22 7.325 3.549 -3.875 1.00 0.00 C ATOM 367 OH TYR A 22 6.508 4.148 -4.806 1.00 0.00 O ATOM 0 H TYR A 22 9.084 -0.664 -1.034 1.00 0.00 H new ATOM 0 HA TYR A 22 11.009 0.792 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.262 1.296 -0.153 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.535 2.436 -0.538 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.236 0.501 -2.787 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.505 4.337 -1.438 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.777 1.565 -4.450 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.045 5.406 -3.100 1.00 0.00 H new ATOM 0 HH TYR A 22 6.589 5.122 -4.734 1.00 0.00 H new ATOM 377 N LEU A 23 11.825 -0.103 0.523 1.00 0.00 N ATOM 378 CA LEU A 23 12.955 -0.314 1.420 1.00 0.00 C ATOM 379 C LEU A 23 13.892 -1.386 0.873 1.00 0.00 C ATOM 380 O LEU A 23 15.109 -1.294 1.020 1.00 0.00 O ATOM 381 CB LEU A 23 12.460 -0.714 2.811 1.00 0.00 C ATOM 382 CG LEU A 23 11.999 -2.164 2.968 1.00 0.00 C ATOM 383 CD1 LEU A 23 13.188 -3.078 3.218 1.00 0.00 C ATOM 384 CD2 LEU A 23 10.985 -2.282 4.097 1.00 0.00 C ATOM 0 H LEU A 23 10.919 -0.351 0.921 1.00 0.00 H new ATOM 0 HA LEU A 23 13.508 0.622 1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.261 -0.529 3.527 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.632 -0.059 3.082 1.00 0.00 H new ATOM 0 HG LEU A 23 11.518 -2.475 2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.841 -4.105 3.327 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.878 -3.016 2.377 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.699 -2.769 4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.668 -3.320 4.194 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.440 -1.953 5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.119 -1.658 3.875 1.00 0.00 H new ATOM 396 N ASN A 24 13.314 -2.402 0.240 1.00 0.00 N ATOM 397 CA ASN A 24 14.097 -3.492 -0.331 1.00 0.00 C ATOM 398 C ASN A 24 14.865 -3.022 -1.563 1.00 0.00 C ATOM 399 O ASN A 24 16.025 -3.385 -1.759 1.00 0.00 O ATOM 400 CB ASN A 24 13.186 -4.664 -0.700 1.00 0.00 C ATOM 401 CG ASN A 24 13.953 -5.825 -1.303 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.332 -5.691 -2.568 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 14.202 -6.831 -0.637 1.00 0.00 N flip ATOM 0 H ASN A 24 12.306 -2.493 0.110 1.00 0.00 H new ATOM 0 HA ASN A 24 14.815 -3.822 0.419 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.658 -5.004 0.191 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.430 -4.324 -1.408 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.891 -6.891 0.333 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.719 -7.604 -1.055 1.00 0.00 H new ATOM 410 N SER A 25 14.210 -2.213 -2.389 1.00 0.00 N ATOM 411 CA SER A 25 14.830 -1.697 -3.604 1.00 0.00 C ATOM 412 C SER A 25 15.954 -0.722 -3.268 1.00 0.00 C ATOM 413 O SER A 25 17.036 -0.780 -3.853 1.00 0.00 O ATOM 414 CB SER A 25 13.784 -1.004 -4.480 1.00 0.00 C ATOM 415 OG SER A 25 14.270 -0.808 -5.797 1.00 0.00 O ATOM 0 H SER A 25 13.251 -1.901 -2.239 1.00 0.00 H new ATOM 0 HA SER A 25 15.254 -2.538 -4.152 1.00 0.00 H new ATOM 0 HB2 SER A 25 12.875 -1.605 -4.510 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.517 -0.043 -4.041 1.00 0.00 H new ATOM 0 HG SER A 25 13.582 -0.365 -6.337 1.00 0.00 H new ATOM 421 N ILE A 26 15.690 0.173 -2.321 1.00 0.00 N ATOM 422 CA ILE A 26 16.679 1.159 -1.906 1.00 0.00 C ATOM 423 C ILE A 26 17.952 0.485 -1.407 1.00 0.00 C ATOM 424 O ILE A 26 19.062 0.899 -1.746 1.00 0.00 O ATOM 425 CB ILE A 26 16.129 2.076 -0.797 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.019 2.973 -1.351 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.248 2.916 -0.201 1.00 0.00 C ATOM 428 CD1 ILE A 26 14.192 3.643 -0.277 1.00 0.00 C ATOM 0 H ILE A 26 14.800 0.235 -1.827 1.00 0.00 H new ATOM 0 HA ILE A 26 16.910 1.762 -2.784 1.00 0.00 H new ATOM 0 HB ILE A 26 15.708 1.454 -0.007 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.465 3.739 -1.986 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.363 2.376 -1.984 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.844 3.559 0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.008 2.261 0.225 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.696 3.532 -0.981 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.425 4.263 -0.742 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.717 2.883 0.344 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.836 4.267 0.342 1.00 0.00 H new ATOM 440 N LEU A 27 17.786 -0.557 -0.600 1.00 0.00 N ATOM 441 CA LEU A 27 18.922 -1.292 -0.055 1.00 0.00 C ATOM 442 C LEU A 27 19.644 -2.069 -1.150 1.00 0.00 C ATOM 443 O LEU A 27 20.873 -2.108 -1.190 1.00 0.00 O ATOM 444 CB LEU A 27 18.456 -2.250 1.043 1.00 0.00 C ATOM 445 CG LEU A 27 18.067 -1.607 2.375 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.998 -2.431 3.074 1.00 0.00 C ATOM 447 CD2 LEU A 27 19.290 -1.448 3.267 1.00 0.00 C ATOM 0 H LEU A 27 16.875 -0.912 -0.308 1.00 0.00 H new ATOM 0 HA LEU A 27 19.618 -0.570 0.372 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.599 -2.810 0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 27 19.251 -2.971 1.229 1.00 0.00 H new ATOM 0 HG LEU A 27 17.658 -0.617 2.173 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.734 -1.958 4.020 1.00 0.00 H new ATOM 0 HD12 LEU A 27 16.114 -2.493 2.440 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.379 -3.435 3.264 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.995 -0.989 4.211 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.728 -2.427 3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 27 20.024 -0.814 2.769 1.00 0.00 H new ATOM 459 N ASN A 28 18.872 -2.685 -2.039 1.00 0.00 N ATOM 460 CA ASN A 28 19.438 -3.460 -3.137 1.00 0.00 C ATOM 461 C ASN A 28 20.537 -2.675 -3.848 1.00 0.00 C ATOM 462 O ASN A 28 21.546 -3.239 -4.266 1.00 0.00 O ATOM 463 CB ASN A 28 18.344 -3.845 -4.135 1.00 0.00 C ATOM 464 CG ASN A 28 17.682 -5.164 -3.787 1.00 0.00 C ATOM 465 OD1 ASN A 28 18.168 -5.910 -2.936 1.00 0.00 O ATOM 466 ND2 ASN A 28 16.567 -5.458 -4.445 1.00 0.00 N ATOM 0 H ASN A 28 17.852 -2.663 -2.021 1.00 0.00 H new ATOM 0 HA ASN A 28 19.876 -4.367 -2.720 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.589 -3.059 -4.163 1.00 0.00 H new ATOM 0 HB3 ASN A 28 18.774 -3.910 -5.134 1.00 0.00 H new ATOM 0 HD21 ASN A 28 16.077 -6.332 -4.253 1.00 0.00 H new ATOM 0 HD22 ASN A 28 16.200 -4.810 -5.142 1.00 0.00 H new ATOM 473 N GLY A 29 20.331 -1.368 -3.979 1.00 0.00 N ATOM 474 CA GLY A 29 21.312 -0.525 -4.639 1.00 0.00 C ATOM 475 C GLY A 29 21.994 -1.227 -5.796 1.00 0.00 C ATOM 476 O GLY A 29 23.222 -1.292 -5.855 1.00 0.00 O ATOM 0 H GLY A 29 19.503 -0.878 -3.640 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.824 0.379 -5.003 1.00 0.00 H new ATOM 0 HA3 GLY A 29 22.063 -0.211 -3.914 1.00 0.00 H new TER 480 GLY A 29