USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=9 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 16 GLN : amide:sc= -0.125 K(o=-0.079,f=-0.82) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 177:sc= 0.0462 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.422 X(o=-0.42,f=-0.44) USER MOD Single : A 1 HIS N :NH3+ -122:sc= 0.0999 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.116 X(o=-0.12,f=0.046) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 66:sc= 0.667 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -162:sc= -1.25 (180deg=-2.06!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc=-0.00184 X(o=-0.0018,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0122 X(o=-0.012,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -23.261 4.878 -3.333 1.00 0.00 N ATOM 2 CA HIS A 1 -22.437 5.933 -2.753 1.00 0.00 C ATOM 3 C HIS A 1 -20.956 5.661 -2.998 1.00 0.00 C ATOM 4 O HIS A 1 -20.580 4.582 -3.454 1.00 0.00 O ATOM 5 CB HIS A 1 -22.705 6.051 -1.252 1.00 0.00 C ATOM 6 CG HIS A 1 -22.359 7.394 -0.686 1.00 0.00 C ATOM 7 ND1 HIS A 1 -21.382 7.578 0.270 1.00 0.00 N ATOM 8 CD2 HIS A 1 -22.865 8.622 -0.947 1.00 0.00 C ATOM 9 CE1 HIS A 1 -21.304 8.862 0.573 1.00 0.00 C ATOM 10 NE2 HIS A 1 -22.192 9.517 -0.152 1.00 0.00 N ATOM 0 H1 HIS A 1 -23.925 5.293 -4.017 1.00 0.00 H new ATOM 0 H2 HIS A 1 -22.652 4.188 -3.817 1.00 0.00 H new ATOM 0 H3 HIS A 1 -23.794 4.400 -2.579 1.00 0.00 H new ATOM 0 HA HIS A 1 -22.700 6.874 -3.236 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -23.759 5.846 -1.062 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -22.132 5.286 -0.728 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -23.652 8.855 -1.650 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -20.628 9.301 1.292 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -22.352 10.524 -0.126 1.00 0.00 H new ATOM 19 N SER A 2 -20.120 6.649 -2.692 1.00 0.00 N ATOM 20 CA SER A 2 -18.680 6.518 -2.883 1.00 0.00 C ATOM 21 C SER A 2 -18.099 5.475 -1.934 1.00 0.00 C ATOM 22 O SER A 2 -18.330 5.522 -0.726 1.00 0.00 O ATOM 23 CB SER A 2 -17.990 7.865 -2.663 1.00 0.00 C ATOM 24 OG SER A 2 -16.593 7.764 -2.875 1.00 0.00 O ATOM 0 H SER A 2 -20.415 7.548 -2.311 1.00 0.00 H new ATOM 0 HA SER A 2 -18.503 6.191 -3.907 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.411 8.608 -3.341 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.183 8.214 -1.649 1.00 0.00 H new ATOM 0 HG SER A 2 -16.176 8.639 -2.730 1.00 0.00 H new ATOM 30 N ASP A 3 -17.343 4.534 -2.490 1.00 0.00 N ATOM 31 CA ASP A 3 -16.727 3.479 -1.694 1.00 0.00 C ATOM 32 C ASP A 3 -15.418 3.959 -1.075 1.00 0.00 C ATOM 33 O ASP A 3 -14.396 3.279 -1.155 1.00 0.00 O ATOM 34 CB ASP A 3 -16.473 2.242 -2.557 1.00 0.00 C ATOM 35 CG ASP A 3 -17.573 2.011 -3.575 1.00 0.00 C ATOM 36 OD1 ASP A 3 -18.628 1.460 -3.195 1.00 0.00 O ATOM 37 OD2 ASP A 3 -17.379 2.382 -4.751 1.00 0.00 O ATOM 0 H ASP A 3 -17.142 4.481 -3.489 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.414 3.217 -0.890 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.520 2.353 -3.075 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.387 1.366 -1.915 1.00 0.00 H new ATOM 42 N ALA A 4 -15.458 5.136 -0.458 1.00 0.00 N ATOM 43 CA ALA A 4 -14.276 5.707 0.175 1.00 0.00 C ATOM 44 C ALA A 4 -13.593 4.689 1.083 1.00 0.00 C ATOM 45 O ALA A 4 -12.375 4.520 1.037 1.00 0.00 O ATOM 46 CB ALA A 4 -14.649 6.954 0.963 1.00 0.00 C ATOM 0 H ALA A 4 -16.296 5.712 -0.383 1.00 0.00 H new ATOM 0 HA ALA A 4 -13.572 5.984 -0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -13.756 7.370 1.430 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.084 7.693 0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.374 6.694 1.734 1.00 0.00 H new ATOM 52 N VAL A 5 -14.387 4.014 1.908 1.00 0.00 N ATOM 53 CA VAL A 5 -13.860 3.012 2.827 1.00 0.00 C ATOM 54 C VAL A 5 -13.162 1.887 2.072 1.00 0.00 C ATOM 55 O VAL A 5 -12.126 1.383 2.505 1.00 0.00 O ATOM 56 CB VAL A 5 -14.975 2.413 3.705 1.00 0.00 C ATOM 57 CG1 VAL A 5 -16.015 1.714 2.843 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.388 1.455 4.730 1.00 0.00 C ATOM 0 H VAL A 5 -15.398 4.143 1.959 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.138 3.519 3.467 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.468 3.224 4.241 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.795 1.297 3.480 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.457 2.432 2.152 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.540 0.912 2.279 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.189 1.041 5.342 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.869 0.646 4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.685 1.991 5.368 1.00 0.00 H new ATOM 68 N PHE A 6 -13.738 1.496 0.939 1.00 0.00 N ATOM 69 CA PHE A 6 -13.172 0.429 0.123 1.00 0.00 C ATOM 70 C PHE A 6 -11.764 0.789 -0.344 1.00 0.00 C ATOM 71 O PHE A 6 -10.814 0.037 -0.125 1.00 0.00 O ATOM 72 CB PHE A 6 -14.067 0.155 -1.087 1.00 0.00 C ATOM 73 CG PHE A 6 -15.206 -0.779 -0.791 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.297 -0.349 -0.052 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.186 -2.086 -1.251 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.347 -1.206 0.223 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.233 -2.946 -0.980 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.314 -2.506 -0.241 1.00 0.00 C ATOM 0 H PHE A 6 -14.596 1.902 0.566 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.114 -0.471 0.736 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.468 1.100 -1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.461 -0.266 -1.889 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.327 0.667 0.313 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.343 -2.436 -1.828 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.192 -0.859 0.800 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.206 -3.962 -1.346 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.132 -3.178 -0.027 1.00 0.00 H new ATOM 88 N THR A 7 -11.638 1.945 -0.988 1.00 0.00 N ATOM 89 CA THR A 7 -10.349 2.405 -1.487 1.00 0.00 C ATOM 90 C THR A 7 -9.403 2.742 -0.340 1.00 0.00 C ATOM 91 O THR A 7 -8.204 2.474 -0.412 1.00 0.00 O ATOM 92 CB THR A 7 -10.505 3.644 -2.390 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.251 3.963 -3.004 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.001 4.837 -1.588 1.00 0.00 C ATOM 0 H THR A 7 -12.414 2.580 -1.176 1.00 0.00 H new ATOM 0 HA THR A 7 -9.928 1.588 -2.073 1.00 0.00 H new ATOM 0 HB THR A 7 -11.239 3.415 -3.162 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.358 4.750 -3.577 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.104 5.700 -2.246 1.00 0.00 H new ATOM 0 HG22 THR A 7 -11.969 4.601 -1.145 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.287 5.066 -0.797 1.00 0.00 H new ATOM 102 N ASP A 8 -9.951 3.329 0.718 1.00 0.00 N ATOM 103 CA ASP A 8 -9.156 3.702 1.883 1.00 0.00 C ATOM 104 C ASP A 8 -8.409 2.494 2.440 1.00 0.00 C ATOM 105 O ASP A 8 -7.241 2.592 2.812 1.00 0.00 O ATOM 106 CB ASP A 8 -10.051 4.307 2.966 1.00 0.00 C ATOM 107 CG ASP A 8 -10.184 5.811 2.833 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.224 6.451 2.356 1.00 0.00 O ATOM 109 OD2 ASP A 8 -11.248 6.348 3.206 1.00 0.00 O ATOM 0 H ASP A 8 -10.942 3.557 0.793 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.424 4.447 1.569 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.040 3.852 2.912 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.642 4.067 3.947 1.00 0.00 H new ATOM 114 N ASN A 9 -9.093 1.355 2.493 1.00 0.00 N ATOM 115 CA ASN A 9 -8.494 0.128 3.006 1.00 0.00 C ATOM 116 C ASN A 9 -7.332 -0.320 2.125 1.00 0.00 C ATOM 117 O ASN A 9 -6.288 -0.741 2.623 1.00 0.00 O ATOM 118 CB ASN A 9 -9.545 -0.982 3.088 1.00 0.00 C ATOM 119 CG ASN A 9 -10.321 -0.949 4.390 1.00 0.00 C ATOM 120 OD1 ASN A 9 -11.540 -0.778 4.395 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.615 -1.113 5.503 1.00 0.00 N ATOM 0 H ASN A 9 -10.061 1.256 2.187 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.111 0.331 4.006 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.238 -0.884 2.253 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.055 -1.950 2.985 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.082 -1.100 6.410 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.606 -1.252 5.451 1.00 0.00 H new ATOM 128 N TYR A 10 -7.521 -0.227 0.814 1.00 0.00 N ATOM 129 CA TYR A 10 -6.490 -0.624 -0.138 1.00 0.00 C ATOM 130 C TYR A 10 -5.273 0.290 -0.035 1.00 0.00 C ATOM 131 O TYR A 10 -4.136 -0.147 -0.219 1.00 0.00 O ATOM 132 CB TYR A 10 -7.044 -0.596 -1.563 1.00 0.00 C ATOM 133 CG TYR A 10 -8.317 -1.394 -1.735 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.497 -2.601 -1.070 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.337 -0.943 -2.562 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.658 -3.334 -1.224 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.502 -1.668 -2.721 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.657 -2.864 -2.050 1.00 0.00 C ATOM 139 OH TYR A 10 -11.815 -3.590 -2.207 1.00 0.00 O ATOM 0 H TYR A 10 -8.379 0.120 0.386 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.180 -1.641 0.104 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.232 0.439 -1.850 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.287 -0.983 -2.245 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.717 -2.972 -0.422 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.217 -0.009 -3.090 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.782 -4.270 -0.700 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.287 -1.301 -3.366 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.416 -3.119 -2.821 1.00 0.00 H new ATOM 149 N THR A 11 -5.519 1.562 0.262 1.00 0.00 N ATOM 150 CA THR A 11 -4.445 2.539 0.390 1.00 0.00 C ATOM 151 C THR A 11 -3.511 2.181 1.540 1.00 0.00 C ATOM 152 O THR A 11 -2.292 2.316 1.426 1.00 0.00 O ATOM 153 CB THR A 11 -5.000 3.958 0.617 1.00 0.00 C ATOM 154 OG1 THR A 11 -5.916 4.298 -0.430 1.00 0.00 O ATOM 155 CG2 THR A 11 -3.873 4.978 0.663 1.00 0.00 C ATOM 0 H THR A 11 -6.453 1.940 0.419 1.00 0.00 H new ATOM 0 HA THR A 11 -3.888 2.521 -0.547 1.00 0.00 H new ATOM 0 HB THR A 11 -5.521 3.973 1.574 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.706 3.720 -0.374 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.289 5.973 0.824 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.193 4.732 1.479 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.328 4.961 -0.281 1.00 0.00 H new ATOM 163 N ARG A 12 -4.089 1.724 2.646 1.00 0.00 N ATOM 164 CA ARG A 12 -3.306 1.348 3.817 1.00 0.00 C ATOM 165 C ARG A 12 -2.555 0.042 3.572 1.00 0.00 C ATOM 166 O ARG A 12 -1.408 -0.115 3.992 1.00 0.00 O ATOM 167 CB ARG A 12 -4.215 1.204 5.039 1.00 0.00 C ATOM 168 CG ARG A 12 -4.907 2.497 5.438 1.00 0.00 C ATOM 169 CD ARG A 12 -5.715 2.325 6.716 1.00 0.00 C ATOM 170 NE ARG A 12 -5.859 3.582 7.445 1.00 0.00 N ATOM 171 CZ ARG A 12 -6.835 3.819 8.315 1.00 0.00 C ATOM 172 NH1 ARG A 12 -7.747 2.889 8.562 1.00 0.00 N ATOM 173 NH2 ARG A 12 -6.899 4.988 8.940 1.00 0.00 N ATOM 0 H ARG A 12 -5.096 1.605 2.756 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.577 2.137 4.005 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.971 0.446 4.832 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.624 0.843 5.881 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.163 3.281 5.579 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.564 2.823 4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.702 1.933 6.471 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.229 1.588 7.356 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.173 4.318 7.277 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.700 1.989 8.084 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.495 3.073 9.230 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.199 5.705 8.753 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.649 5.169 9.608 1.00 0.00 H new ATOM 187 N LEU A 13 -3.210 -0.892 2.891 1.00 0.00 N ATOM 188 CA LEU A 13 -2.605 -2.185 2.591 1.00 0.00 C ATOM 189 C LEU A 13 -1.511 -2.042 1.537 1.00 0.00 C ATOM 190 O LEU A 13 -0.468 -2.692 1.619 1.00 0.00 O ATOM 191 CB LEU A 13 -3.671 -3.169 2.105 1.00 0.00 C ATOM 192 CG LEU A 13 -3.170 -4.556 1.702 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.188 -5.498 2.895 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.011 -5.117 0.565 1.00 0.00 C ATOM 0 H LEU A 13 -4.160 -0.778 2.536 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.155 -2.569 3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.414 -3.288 2.894 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.182 -2.727 1.250 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.141 -4.462 1.355 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.828 -6.480 2.589 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.542 -5.104 3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.206 -5.587 3.273 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.640 -6.105 0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.050 -5.195 0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.946 -4.453 -0.297 1.00 0.00 H new ATOM 206 N ARG A 14 -1.755 -1.186 0.550 1.00 0.00 N ATOM 207 CA ARG A 14 -0.790 -0.957 -0.519 1.00 0.00 C ATOM 208 C ARG A 14 0.453 -0.251 0.013 1.00 0.00 C ATOM 209 O ARG A 14 1.572 -0.527 -0.421 1.00 0.00 O ATOM 210 CB ARG A 14 -1.423 -0.126 -1.636 1.00 0.00 C ATOM 211 CG ARG A 14 -1.218 1.371 -1.473 1.00 0.00 C ATOM 212 CD ARG A 14 -1.673 2.133 -2.708 1.00 0.00 C ATOM 213 NE ARG A 14 -2.022 3.517 -2.399 1.00 0.00 N ATOM 214 CZ ARG A 14 -1.135 4.504 -2.341 1.00 0.00 C ATOM 215 NH1 ARG A 14 0.148 4.260 -2.570 1.00 0.00 N ATOM 216 NH2 ARG A 14 -1.530 5.737 -2.053 1.00 0.00 N ATOM 0 H ARG A 14 -2.612 -0.640 0.468 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.493 -1.926 -0.920 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.004 -0.439 -2.592 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.492 -0.336 -1.672 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.772 1.723 -0.603 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.164 1.577 -1.285 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.880 2.117 -3.456 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.535 1.631 -3.147 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.001 3.738 -2.218 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.455 3.313 -2.791 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.828 5.019 -2.525 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.516 5.928 -1.876 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.848 6.494 -2.009 1.00 0.00 H new ATOM 230 N LYS A 15 0.250 0.663 0.956 1.00 0.00 N ATOM 231 CA LYS A 15 1.353 1.410 1.550 1.00 0.00 C ATOM 232 C LYS A 15 2.310 0.476 2.284 1.00 0.00 C ATOM 233 O LYS A 15 3.524 0.676 2.264 1.00 0.00 O ATOM 234 CB LYS A 15 0.818 2.470 2.514 1.00 0.00 C ATOM 235 CG LYS A 15 1.909 3.279 3.195 1.00 0.00 C ATOM 236 CD LYS A 15 2.480 4.337 2.267 1.00 0.00 C ATOM 237 CE LYS A 15 3.929 4.652 2.606 1.00 0.00 C ATOM 238 NZ LYS A 15 4.413 5.870 1.898 1.00 0.00 N ATOM 0 H LYS A 15 -0.669 0.905 1.326 1.00 0.00 H new ATOM 0 HA LYS A 15 1.900 1.903 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.162 3.148 1.968 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.210 1.982 3.276 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.506 3.756 4.088 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.707 2.612 3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.413 3.992 1.235 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.883 5.246 2.338 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.027 4.794 3.682 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.557 3.803 2.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.404 6.050 2.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.343 5.725 0.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.830 6.686 2.173 1.00 0.00 H new ATOM 252 N GLN A 16 1.754 -0.544 2.930 1.00 0.00 N ATOM 253 CA GLN A 16 2.559 -1.509 3.670 1.00 0.00 C ATOM 254 C GLN A 16 3.361 -2.391 2.719 1.00 0.00 C ATOM 255 O GLN A 16 4.556 -2.611 2.920 1.00 0.00 O ATOM 256 CB GLN A 16 1.665 -2.376 4.558 1.00 0.00 C ATOM 257 CG GLN A 16 1.458 -1.808 5.953 1.00 0.00 C ATOM 258 CD GLN A 16 2.726 -1.827 6.784 1.00 0.00 C ATOM 259 OE1 GLN A 16 3.549 -2.734 6.662 1.00 0.00 O ATOM 260 NE2 GLN A 16 2.890 -0.821 7.636 1.00 0.00 N ATOM 0 H GLN A 16 0.750 -0.723 2.956 1.00 0.00 H new ATOM 0 HA GLN A 16 3.257 -0.956 4.299 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.695 -2.496 4.076 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.104 -3.370 4.641 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.095 -0.783 5.874 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.685 -2.382 6.464 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.182 -0.090 7.704 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.724 -0.780 8.222 1.00 0.00 H new ATOM 269 N MET A 17 2.697 -2.895 1.684 1.00 0.00 N ATOM 270 CA MET A 17 3.349 -3.753 0.702 1.00 0.00 C ATOM 271 C MET A 17 4.339 -2.957 -0.143 1.00 0.00 C ATOM 272 O MET A 17 5.397 -3.463 -0.517 1.00 0.00 O ATOM 273 CB MET A 17 2.306 -4.415 -0.201 1.00 0.00 C ATOM 274 CG MET A 17 1.271 -5.226 0.560 1.00 0.00 C ATOM 275 SD MET A 17 0.571 -6.562 -0.429 1.00 0.00 S ATOM 276 CE MET A 17 0.047 -7.695 0.855 1.00 0.00 C ATOM 0 H MET A 17 1.708 -2.724 1.504 1.00 0.00 H new ATOM 0 HA MET A 17 3.897 -4.527 1.239 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.798 -3.644 -0.780 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.814 -5.066 -0.913 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.730 -5.644 1.456 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.469 -4.566 0.891 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.408 -8.575 0.400 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.910 -7.998 1.448 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.681 -7.203 1.500 1.00 0.00 H new ATOM 286 N ALA A 18 3.988 -1.711 -0.440 1.00 0.00 N ATOM 287 CA ALA A 18 4.847 -0.845 -1.239 1.00 0.00 C ATOM 288 C ALA A 18 6.058 -0.382 -0.437 1.00 0.00 C ATOM 289 O ALA A 18 7.109 -0.076 -1.001 1.00 0.00 O ATOM 290 CB ALA A 18 4.060 0.353 -1.750 1.00 0.00 C ATOM 0 H ALA A 18 3.115 -1.278 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 18 5.208 -1.420 -2.092 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.714 0.991 -2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.231 0.007 -2.367 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.671 0.920 -0.904 1.00 0.00 H new ATOM 296 N VAL A 19 5.904 -0.331 0.882 1.00 0.00 N ATOM 297 CA VAL A 19 6.986 0.095 1.762 1.00 0.00 C ATOM 298 C VAL A 19 8.184 -0.841 1.653 1.00 0.00 C ATOM 299 O VAL A 19 9.324 -0.396 1.516 1.00 0.00 O ATOM 300 CB VAL A 19 6.525 0.151 3.231 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.687 -0.144 4.167 1.00 0.00 C ATOM 302 CG2 VAL A 19 5.909 1.507 3.543 1.00 0.00 C ATOM 0 H VAL A 19 5.041 -0.579 1.365 1.00 0.00 H new ATOM 0 HA VAL A 19 7.279 1.095 1.442 1.00 0.00 H new ATOM 0 HB VAL A 19 5.763 -0.613 3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.342 -0.100 5.200 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.079 -1.139 3.958 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.473 0.595 4.015 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.589 1.530 4.585 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.648 2.290 3.373 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.049 1.674 2.895 1.00 0.00 H new ATOM 312 N LYS A 20 7.920 -2.142 1.713 1.00 0.00 N ATOM 313 CA LYS A 20 8.975 -3.143 1.619 1.00 0.00 C ATOM 314 C LYS A 20 9.623 -3.123 0.238 1.00 0.00 C ATOM 315 O LYS A 20 10.834 -3.298 0.106 1.00 0.00 O ATOM 316 CB LYS A 20 8.413 -4.536 1.910 1.00 0.00 C ATOM 317 CG LYS A 20 8.457 -4.915 3.380 1.00 0.00 C ATOM 318 CD LYS A 20 7.291 -5.813 3.760 1.00 0.00 C ATOM 319 CE LYS A 20 6.048 -5.002 4.093 1.00 0.00 C ATOM 320 NZ LYS A 20 5.979 -4.663 5.542 1.00 0.00 N ATOM 0 H LYS A 20 6.983 -2.528 1.827 1.00 0.00 H new ATOM 0 HA LYS A 20 9.736 -2.903 2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.381 -4.582 1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.976 -5.273 1.337 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.396 -5.425 3.597 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.436 -4.012 3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.072 -6.495 2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.567 -6.426 4.618 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.045 -4.084 3.505 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.159 -5.566 3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.145 -4.068 5.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.905 -5.538 6.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.838 -4.147 5.819 1.00 0.00 H new ATOM 334 N LYS A 21 8.808 -2.908 -0.789 1.00 0.00 N ATOM 335 CA LYS A 21 9.301 -2.861 -2.161 1.00 0.00 C ATOM 336 C LYS A 21 10.229 -1.668 -2.365 1.00 0.00 C ATOM 337 O LYS A 21 11.275 -1.786 -3.005 1.00 0.00 O ATOM 338 CB LYS A 21 8.130 -2.784 -3.143 1.00 0.00 C ATOM 339 CG LYS A 21 8.558 -2.772 -4.600 1.00 0.00 C ATOM 340 CD LYS A 21 9.033 -4.142 -5.053 1.00 0.00 C ATOM 341 CE LYS A 21 7.883 -4.982 -5.587 1.00 0.00 C ATOM 342 NZ LYS A 21 6.893 -5.307 -4.523 1.00 0.00 N ATOM 0 H LYS A 21 7.802 -2.763 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 21 9.866 -3.774 -2.349 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.469 -3.634 -2.974 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.551 -1.884 -2.936 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.723 -2.451 -5.223 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.357 -2.044 -4.739 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.792 -4.028 -5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.505 -4.659 -4.218 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.385 -4.445 -6.394 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.275 -5.906 -6.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.305 -6.109 -4.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.395 -5.560 -3.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.287 -4.480 -4.348 1.00 0.00 H new ATOM 356 N TYR A 22 9.841 -0.522 -1.817 1.00 0.00 N ATOM 357 CA TYR A 22 10.639 0.692 -1.941 1.00 0.00 C ATOM 358 C TYR A 22 11.951 0.563 -1.174 1.00 0.00 C ATOM 359 O TYR A 22 13.031 0.769 -1.728 1.00 0.00 O ATOM 360 CB TYR A 22 9.852 1.899 -1.427 1.00 0.00 C ATOM 361 CG TYR A 22 8.928 2.504 -2.459 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.008 1.718 -3.142 1.00 0.00 C ATOM 363 CD2 TYR A 22 8.976 3.861 -2.753 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.162 2.266 -4.087 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.133 4.418 -3.695 1.00 0.00 C ATOM 366 CZ TYR A 22 7.228 3.617 -4.360 1.00 0.00 C ATOM 367 OH TYR A 22 6.388 4.167 -5.300 1.00 0.00 O ATOM 0 H TYR A 22 8.979 -0.408 -1.283 1.00 0.00 H new ATOM 0 HA TYR A 22 10.869 0.838 -2.996 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.266 1.597 -0.559 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.553 2.662 -1.088 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.953 0.660 -2.931 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.685 4.491 -2.236 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.453 1.640 -4.609 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.182 5.475 -3.910 1.00 0.00 H new ATOM 0 HH TYR A 22 6.562 5.129 -5.371 1.00 0.00 H new ATOM 377 N LEU A 23 11.849 0.218 0.105 1.00 0.00 N ATOM 378 CA LEU A 23 13.028 0.059 0.951 1.00 0.00 C ATOM 379 C LEU A 23 13.912 -1.076 0.445 1.00 0.00 C ATOM 380 O LEU A 23 15.132 -1.039 0.596 1.00 0.00 O ATOM 381 CB LEU A 23 12.609 -0.210 2.397 1.00 0.00 C ATOM 382 CG LEU A 23 11.827 -1.502 2.640 1.00 0.00 C ATOM 383 CD1 LEU A 23 12.778 -2.670 2.849 1.00 0.00 C ATOM 384 CD2 LEU A 23 10.899 -1.347 3.836 1.00 0.00 C ATOM 0 H LEU A 23 10.963 0.043 0.579 1.00 0.00 H new ATOM 0 HA LEU A 23 13.601 0.985 0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.506 -0.230 3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.003 0.628 2.740 1.00 0.00 H new ATOM 0 HG LEU A 23 11.220 -1.708 1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.204 -3.581 3.020 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.401 -2.795 1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.412 -2.473 3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.351 -2.276 3.994 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.486 -1.117 4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.194 -0.537 3.647 1.00 0.00 H new ATOM 396 N ASN A 24 13.287 -2.082 -0.157 1.00 0.00 N ATOM 397 CA ASN A 24 14.017 -3.228 -0.687 1.00 0.00 C ATOM 398 C ASN A 24 14.905 -2.814 -1.857 1.00 0.00 C ATOM 399 O ASN A 24 16.064 -3.220 -1.944 1.00 0.00 O ATOM 400 CB ASN A 24 13.042 -4.319 -1.134 1.00 0.00 C ATOM 401 CG ASN A 24 13.741 -5.470 -1.831 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.624 -6.112 -1.260 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.350 -5.737 -3.071 1.00 0.00 N ATOM 0 H ASN A 24 12.277 -2.127 -0.290 1.00 0.00 H new ATOM 0 HA ASN A 24 14.652 -3.621 0.107 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.502 -4.698 -0.266 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.301 -3.887 -1.807 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.785 -6.500 -3.590 1.00 0.00 H new ATOM 0 HD22 ASN A 24 12.615 -5.179 -3.505 1.00 0.00 H new ATOM 410 N SER A 25 14.353 -2.002 -2.753 1.00 0.00 N ATOM 411 CA SER A 25 15.093 -1.534 -3.919 1.00 0.00 C ATOM 412 C SER A 25 16.262 -0.647 -3.501 1.00 0.00 C ATOM 413 O SER A 25 17.402 -0.873 -3.905 1.00 0.00 O ATOM 414 CB SER A 25 14.167 -0.766 -4.863 1.00 0.00 C ATOM 415 OG SER A 25 14.892 -0.198 -5.940 1.00 0.00 O ATOM 0 H SER A 25 13.396 -1.655 -2.694 1.00 0.00 H new ATOM 0 HA SER A 25 15.489 -2.405 -4.440 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.400 -1.437 -5.251 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.653 0.021 -4.312 1.00 0.00 H new ATOM 0 HG SER A 25 14.277 0.286 -6.529 1.00 0.00 H new ATOM 421 N ILE A 26 15.968 0.363 -2.690 1.00 0.00 N ATOM 422 CA ILE A 26 16.993 1.285 -2.216 1.00 0.00 C ATOM 423 C ILE A 26 18.085 0.545 -1.450 1.00 0.00 C ATOM 424 O ILE A 26 19.276 0.763 -1.679 1.00 0.00 O ATOM 425 CB ILE A 26 16.394 2.375 -1.308 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.634 3.406 -2.145 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.490 3.049 -0.495 1.00 0.00 C ATOM 428 CD1 ILE A 26 14.947 2.813 -3.355 1.00 0.00 C ATOM 0 H ILE A 26 15.029 0.564 -2.347 1.00 0.00 H new ATOM 0 HA ILE A 26 17.426 1.756 -3.098 1.00 0.00 H new ATOM 0 HB ILE A 26 15.692 1.907 -0.618 1.00 0.00 H new ATOM 0 HG12 ILE A 26 14.889 3.894 -1.517 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.329 4.179 -2.474 1.00 0.00 H new ATOM 0 HG21 ILE A 26 17.051 3.817 0.142 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.992 2.306 0.126 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.214 3.507 -1.169 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.428 3.601 -3.901 1.00 0.00 H new ATOM 0 HD12 ILE A 26 15.690 2.350 -4.004 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.227 2.061 -3.032 1.00 0.00 H new ATOM 440 N LEU A 27 17.673 -0.331 -0.541 1.00 0.00 N ATOM 441 CA LEU A 27 18.616 -1.106 0.257 1.00 0.00 C ATOM 442 C LEU A 27 19.249 -2.218 -0.574 1.00 0.00 C ATOM 443 O LEU A 27 20.382 -2.626 -0.322 1.00 0.00 O ATOM 444 CB LEU A 27 17.912 -1.704 1.477 1.00 0.00 C ATOM 445 CG LEU A 27 17.236 -0.705 2.417 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.315 -1.427 3.389 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.279 0.107 3.172 1.00 0.00 C ATOM 0 H LEU A 27 16.692 -0.523 -0.338 1.00 0.00 H new ATOM 0 HA LEU A 27 19.406 -0.434 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.159 -2.410 1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.643 -2.275 2.050 1.00 0.00 H new ATOM 0 HG LEU A 27 16.635 -0.021 1.818 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.842 -0.701 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.547 -1.964 2.832 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.895 -2.134 3.982 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.780 0.813 3.836 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.906 -0.563 3.760 1.00 0.00 H new ATOM 0 HD23 LEU A 27 18.899 0.654 2.461 1.00 0.00 H new ATOM 459 N ASN A 28 18.510 -2.702 -1.566 1.00 0.00 N ATOM 460 CA ASN A 28 19.000 -3.765 -2.436 1.00 0.00 C ATOM 461 C ASN A 28 20.314 -3.364 -3.099 1.00 0.00 C ATOM 462 O ASN A 28 21.159 -4.210 -3.388 1.00 0.00 O ATOM 463 CB ASN A 28 17.958 -4.098 -3.506 1.00 0.00 C ATOM 464 CG ASN A 28 18.570 -4.766 -4.722 1.00 0.00 C ATOM 465 OD1 ASN A 28 19.196 -5.821 -4.616 1.00 0.00 O ATOM 466 ND2 ASN A 28 18.393 -4.151 -5.886 1.00 0.00 N ATOM 0 H ASN A 28 17.570 -2.375 -1.788 1.00 0.00 H new ATOM 0 HA ASN A 28 19.178 -4.648 -1.823 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.199 -4.753 -3.078 1.00 0.00 H new ATOM 0 HB3 ASN A 28 17.452 -3.183 -3.814 1.00 0.00 H new ATOM 0 HD21 ASN A 28 18.783 -4.552 -6.739 1.00 0.00 H new ATOM 0 HD22 ASN A 28 17.867 -3.278 -5.927 1.00 0.00 H new ATOM 473 N GLY A 29 20.480 -2.066 -3.335 1.00 0.00 N ATOM 474 CA GLY A 29 21.694 -1.575 -3.961 1.00 0.00 C ATOM 475 C GLY A 29 22.040 -0.164 -3.526 1.00 0.00 C ATOM 476 O GLY A 29 22.419 0.670 -4.348 1.00 0.00 O ATOM 0 H GLY A 29 19.796 -1.346 -3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 29 22.521 -2.241 -3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 29 21.576 -1.600 -5.044 1.00 0.00 H new TER 480 GLY A 29