USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 14 ASN : amide:sc= -2.14 K(o=-1.1,f=-2) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -120:sc= 1.01 (180deg=-0.0982) USER MOD Set 2.1: A 9 CYS SG : rot 180:sc= -0.251 USER MOD Set 2.2: A 13 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0554) USER MOD Single : A 1 VAL N :NH3+ -177:sc= -0.329 (180deg=-0.402) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.0896 X(o=0.09,f=-0.1) USER MOD Single : A 22 THR OG1 : rot 24:sc= 0.49 USER MOD Single : A 24 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.012) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.416 1.289 -2.129 1.00 24.01 N ATOM 2 CA VAL A 1 3.727 0.942 -2.666 1.00 74.32 C ATOM 3 C VAL A 1 3.699 -0.424 -3.342 1.00 71.33 C ATOM 4 O VAL A 1 4.504 -0.706 -4.231 1.00 54.24 O ATOM 5 CB VAL A 1 4.802 0.935 -1.563 1.00 73.32 C ATOM 6 CG1 VAL A 1 4.551 -0.199 -0.581 1.00 24.23 C ATOM 7 CG2 VAL A 1 6.190 0.825 -2.174 1.00 45.11 C ATOM 0 H1 VAL A 1 2.450 2.244 -1.720 1.00 24.01 H new ATOM 0 H2 VAL A 1 1.711 1.265 -2.893 1.00 24.01 H new ATOM 0 H3 VAL A 1 2.151 0.606 -1.391 1.00 24.01 H new ATOM 0 HA VAL A 1 3.979 1.704 -3.403 1.00 74.32 H new ATOM 0 HB VAL A 1 4.744 1.876 -1.016 1.00 73.32 H new ATOM 0 HG11 VAL A 1 5.320 -0.189 0.191 1.00 24.23 H new ATOM 0 HG12 VAL A 1 3.572 -0.071 -0.120 1.00 24.23 H new ATOM 0 HG13 VAL A 1 4.581 -1.152 -1.110 1.00 24.23 H new ATOM 0 HG21 VAL A 1 6.938 0.821 -1.381 1.00 45.11 H new ATOM 0 HG22 VAL A 1 6.263 -0.100 -2.746 1.00 45.11 H new ATOM 0 HG23 VAL A 1 6.365 1.675 -2.834 1.00 45.11 H new ATOM 17 N LEU A 2 2.768 -1.270 -2.916 1.00 33.30 N ATOM 18 CA LEU A 2 2.634 -2.609 -3.481 1.00 14.23 C ATOM 19 C LEU A 2 2.038 -2.551 -4.884 1.00 3.32 C ATOM 20 O LEU A 2 2.436 -3.308 -5.768 1.00 72.22 O ATOM 21 CB LEU A 2 1.757 -3.479 -2.578 1.00 63.10 C ATOM 22 CG LEU A 2 1.998 -4.987 -2.660 1.00 44.22 C ATOM 23 CD1 LEU A 2 1.660 -5.507 -4.049 1.00 15.34 C ATOM 24 CD2 LEU A 2 3.440 -5.317 -2.303 1.00 4.44 C ATOM 0 H LEU A 2 2.094 -1.053 -2.181 1.00 33.30 H new ATOM 0 HA LEU A 2 3.629 -3.050 -3.547 1.00 14.23 H new ATOM 0 HB2 LEU A 2 1.907 -3.163 -1.546 1.00 63.10 H new ATOM 0 HB3 LEU A 2 0.713 -3.284 -2.822 1.00 63.10 H new ATOM 0 HG LEU A 2 1.344 -5.479 -1.940 1.00 44.22 H new ATOM 0 HD11 LEU A 2 1.838 -6.582 -4.088 1.00 15.34 H new ATOM 0 HD12 LEU A 2 0.612 -5.304 -4.268 1.00 15.34 H new ATOM 0 HD13 LEU A 2 2.288 -5.008 -4.787 1.00 15.34 H new ATOM 0 HD21 LEU A 2 3.593 -6.394 -2.367 1.00 4.44 H new ATOM 0 HD22 LEU A 2 4.111 -4.813 -2.998 1.00 4.44 H new ATOM 0 HD23 LEU A 2 3.650 -4.980 -1.288 1.00 4.44 H new ATOM 36 N GLU A 3 1.085 -1.645 -5.080 1.00 31.34 N ATOM 37 CA GLU A 3 0.436 -1.488 -6.376 1.00 63.11 C ATOM 38 C GLU A 3 1.464 -1.203 -7.467 1.00 51.45 C ATOM 39 O GLU A 3 1.222 -1.460 -8.647 1.00 42.10 O ATOM 40 CB GLU A 3 -0.594 -0.358 -6.322 1.00 60.12 C ATOM 41 CG GLU A 3 -2.003 -0.834 -6.012 1.00 13.43 C ATOM 42 CD GLU A 3 -2.567 -0.204 -4.753 1.00 55.40 C ATOM 43 OE1 GLU A 3 -2.742 1.033 -4.736 1.00 73.15 O ATOM 44 OE2 GLU A 3 -2.834 -0.946 -3.785 1.00 62.12 O ATOM 0 H GLU A 3 0.746 -1.009 -4.358 1.00 31.34 H new ATOM 0 HA GLU A 3 -0.073 -2.422 -6.615 1.00 63.11 H new ATOM 0 HB2 GLU A 3 -0.289 0.365 -5.565 1.00 60.12 H new ATOM 0 HB3 GLU A 3 -0.598 0.165 -7.279 1.00 60.12 H new ATOM 0 HG2 GLU A 3 -2.655 -0.601 -6.854 1.00 13.43 H new ATOM 0 HG3 GLU A 3 -2.000 -1.918 -5.902 1.00 13.43 H new ATOM 51 N LYS A 4 2.612 -0.668 -7.065 1.00 61.24 N ATOM 52 CA LYS A 4 3.678 -0.347 -8.007 1.00 23.32 C ATOM 53 C LYS A 4 4.493 -1.590 -8.350 1.00 62.22 C ATOM 54 O LYS A 4 4.959 -1.746 -9.479 1.00 50.20 O ATOM 55 CB LYS A 4 4.594 0.731 -7.423 1.00 64.15 C ATOM 56 CG LYS A 4 3.859 1.992 -7.004 1.00 41.14 C ATOM 57 CD LYS A 4 3.396 2.794 -8.209 1.00 44.21 C ATOM 58 CE LYS A 4 1.957 2.467 -8.577 1.00 43.31 C ATOM 59 NZ LYS A 4 0.987 3.297 -7.811 1.00 12.20 N ATOM 0 H LYS A 4 2.828 -0.447 -6.093 1.00 61.24 H new ATOM 0 HA LYS A 4 3.220 0.030 -8.922 1.00 23.32 H new ATOM 0 HB2 LYS A 4 5.118 0.322 -6.559 1.00 64.15 H new ATOM 0 HB3 LYS A 4 5.352 0.991 -8.162 1.00 64.15 H new ATOM 0 HG2 LYS A 4 2.998 1.726 -6.391 1.00 41.14 H new ATOM 0 HG3 LYS A 4 4.513 2.607 -6.386 1.00 41.14 H new ATOM 0 HD2 LYS A 4 3.485 3.859 -7.994 1.00 44.21 H new ATOM 0 HD3 LYS A 4 4.046 2.585 -9.058 1.00 44.21 H new ATOM 0 HE2 LYS A 4 1.809 2.628 -9.645 1.00 43.31 H new ATOM 0 HE3 LYS A 4 1.764 1.412 -8.384 1.00 43.31 H new ATOM 0 HZ1 LYS A 4 0.018 3.044 -8.090 1.00 12.20 H new ATOM 0 HZ2 LYS A 4 1.110 3.124 -6.793 1.00 12.20 H new ATOM 0 HZ3 LYS A 4 1.155 4.303 -8.014 1.00 12.20 H new ATOM 73 N TRP A 5 4.660 -2.472 -7.371 1.00 53.31 N ATOM 74 CA TRP A 5 5.417 -3.702 -7.571 1.00 43.01 C ATOM 75 C TRP A 5 4.580 -4.744 -8.304 1.00 33.11 C ATOM 76 O TRP A 5 5.116 -5.607 -8.999 1.00 74.14 O ATOM 77 CB TRP A 5 5.887 -4.260 -6.227 1.00 33.43 C ATOM 78 CG TRP A 5 6.551 -3.236 -5.357 1.00 70.13 C ATOM 79 CD1 TRP A 5 6.288 -2.983 -4.041 1.00 73.04 C ATOM 80 CD2 TRP A 5 7.587 -2.327 -5.743 1.00 43.32 C ATOM 81 NE1 TRP A 5 7.098 -1.971 -3.586 1.00 52.10 N ATOM 82 CE2 TRP A 5 7.905 -1.552 -4.610 1.00 51.05 C ATOM 83 CE3 TRP A 5 8.279 -2.093 -6.935 1.00 3.15 C ATOM 84 CZ2 TRP A 5 8.883 -0.561 -4.637 1.00 74.20 C ATOM 85 CZ3 TRP A 5 9.249 -1.109 -6.959 1.00 42.14 C ATOM 86 CH2 TRP A 5 9.544 -0.353 -5.817 1.00 23.44 C ATOM 0 H TRP A 5 4.281 -2.358 -6.431 1.00 53.31 H new ATOM 0 HA TRP A 5 6.288 -3.468 -8.183 1.00 43.01 H new ATOM 0 HB2 TRP A 5 5.031 -4.677 -5.696 1.00 33.43 H new ATOM 0 HB3 TRP A 5 6.582 -5.080 -6.406 1.00 33.43 H new ATOM 0 HD1 TRP A 5 5.552 -3.502 -3.446 1.00 73.04 H new ATOM 0 HE1 TRP A 5 7.098 -1.593 -2.639 1.00 52.10 H new ATOM 0 HE3 TRP A 5 8.060 -2.671 -7.821 1.00 3.15 H new ATOM 0 HZ2 TRP A 5 9.112 0.023 -3.758 1.00 74.20 H new ATOM 0 HZ3 TRP A 5 9.789 -0.919 -7.875 1.00 42.14 H new ATOM 0 HH2 TRP A 5 10.308 0.409 -5.869 1.00 23.44 H new ATOM 97 N ARG A 6 3.263 -4.658 -8.144 1.00 2.01 N ATOM 98 CA ARG A 6 2.352 -5.595 -8.790 1.00 41.12 C ATOM 99 C ARG A 6 2.132 -5.218 -10.252 1.00 70.23 C ATOM 100 O ARG A 6 1.746 -6.055 -11.068 1.00 4.23 O ATOM 101 CB ARG A 6 1.012 -5.627 -8.053 1.00 51.43 C ATOM 102 CG ARG A 6 0.303 -6.968 -8.137 1.00 35.22 C ATOM 103 CD ARG A 6 -1.007 -6.955 -7.364 1.00 20.12 C ATOM 104 NE ARG A 6 -2.086 -6.333 -8.126 1.00 74.51 N ATOM 105 CZ ARG A 6 -3.353 -6.318 -7.727 1.00 53.13 C ATOM 106 NH1 ARG A 6 -3.698 -6.886 -6.580 1.00 62.52 N ATOM 107 NH2 ARG A 6 -4.279 -5.732 -8.476 1.00 61.14 N ATOM 0 H ARG A 6 2.803 -3.949 -7.573 1.00 2.01 H new ATOM 0 HA ARG A 6 2.803 -6.587 -8.752 1.00 41.12 H new ATOM 0 HB2 ARG A 6 1.177 -5.378 -7.005 1.00 51.43 H new ATOM 0 HB3 ARG A 6 0.362 -4.855 -8.465 1.00 51.43 H new ATOM 0 HG2 ARG A 6 0.108 -7.213 -9.181 1.00 35.22 H new ATOM 0 HG3 ARG A 6 0.952 -7.749 -7.742 1.00 35.22 H new ATOM 0 HD2 ARG A 6 -1.287 -7.977 -7.108 1.00 20.12 H new ATOM 0 HD3 ARG A 6 -0.869 -6.417 -6.426 1.00 20.12 H new ATOM 0 HE ARG A 6 -1.854 -5.886 -9.013 1.00 74.51 H new ATOM 0 HH11 ARG A 6 -2.990 -7.336 -6.001 1.00 62.52 H new ATOM 0 HH12 ARG A 6 -4.672 -6.873 -6.277 1.00 62.52 H new ATOM 0 HH21 ARG A 6 -4.018 -5.293 -9.359 1.00 61.14 H new ATOM 0 HH22 ARG A 6 -5.252 -5.721 -8.169 1.00 61.14 H new ATOM 121 N ASN A 7 2.379 -3.953 -10.576 1.00 4.01 N ATOM 122 CA ASN A 7 2.207 -3.465 -11.939 1.00 63.14 C ATOM 123 C ASN A 7 3.531 -3.492 -12.698 1.00 53.10 C ATOM 124 O ASN A 7 3.553 -3.548 -13.928 1.00 52.43 O ATOM 125 CB ASN A 7 1.642 -2.043 -11.927 1.00 25.12 C ATOM 126 CG ASN A 7 0.138 -2.017 -12.114 1.00 32.02 C ATOM 127 OD1 ASN A 7 -0.387 -2.553 -13.090 1.00 31.21 O ATOM 128 ND2 ASN A 7 -0.564 -1.391 -11.176 1.00 70.21 N ATOM 0 H ASN A 7 2.699 -3.247 -9.913 1.00 4.01 H new ATOM 0 HA ASN A 7 1.503 -4.124 -12.448 1.00 63.14 H new ATOM 0 HB2 ASN A 7 1.896 -1.562 -10.983 1.00 25.12 H new ATOM 0 HB3 ASN A 7 2.114 -1.461 -12.718 1.00 25.12 H new ATOM 0 HD21 ASN A 7 -1.580 -1.341 -11.248 1.00 70.21 H new ATOM 0 HD22 ASN A 7 -0.087 -0.961 -10.384 1.00 70.21 H new ATOM 135 N LEU A 8 4.632 -3.452 -11.956 1.00 61.34 N ATOM 136 CA LEU A 8 5.961 -3.473 -12.558 1.00 51.12 C ATOM 137 C LEU A 8 6.360 -4.892 -12.948 1.00 61.43 C ATOM 138 O LEU A 8 6.620 -5.175 -14.119 1.00 31.45 O ATOM 139 CB LEU A 8 6.990 -2.889 -11.589 1.00 23.41 C ATOM 140 CG LEU A 8 7.400 -1.438 -11.839 1.00 2.41 C ATOM 141 CD1 LEU A 8 6.172 -0.547 -11.946 1.00 20.13 C ATOM 142 CD2 LEU A 8 8.323 -0.946 -10.733 1.00 61.12 C ATOM 0 H LEU A 8 4.631 -3.405 -10.937 1.00 61.34 H new ATOM 0 HA LEU A 8 5.934 -2.863 -13.461 1.00 51.12 H new ATOM 0 HB2 LEU A 8 6.590 -2.963 -10.578 1.00 23.41 H new ATOM 0 HB3 LEU A 8 7.885 -3.510 -11.624 1.00 23.41 H new ATOM 0 HG LEU A 8 7.941 -1.391 -12.784 1.00 2.41 H new ATOM 0 HD11 LEU A 8 6.484 0.482 -12.124 1.00 20.13 H new ATOM 0 HD12 LEU A 8 5.548 -0.885 -12.773 1.00 20.13 H new ATOM 0 HD13 LEU A 8 5.603 -0.598 -11.018 1.00 20.13 H new ATOM 0 HD21 LEU A 8 8.605 0.089 -10.928 1.00 61.12 H new ATOM 0 HD22 LEU A 8 7.807 -1.008 -9.775 1.00 61.12 H new ATOM 0 HD23 LEU A 8 9.219 -1.566 -10.704 1.00 61.12 H new ATOM 154 N CYS A 9 6.405 -5.781 -11.962 1.00 11.31 N ATOM 155 CA CYS A 9 6.771 -7.172 -12.202 1.00 20.10 C ATOM 156 C CYS A 9 5.858 -7.802 -13.249 1.00 44.54 C ATOM 157 O CYS A 9 6.278 -8.672 -14.011 1.00 10.02 O ATOM 158 CB CYS A 9 6.701 -7.972 -10.900 1.00 52.31 C ATOM 159 SG CYS A 9 8.093 -7.686 -9.782 1.00 62.35 S ATOM 0 H CYS A 9 6.192 -5.563 -10.988 1.00 11.31 H new ATOM 0 HA CYS A 9 7.794 -7.192 -12.578 1.00 20.10 H new ATOM 0 HB2 CYS A 9 5.775 -7.722 -10.382 1.00 52.31 H new ATOM 0 HB3 CYS A 9 6.654 -9.034 -11.141 1.00 52.31 H new ATOM 0 HG CYS A 9 7.942 -8.404 -8.709 1.00 62.35 H new ATOM 165 N GLY A 10 4.606 -7.355 -13.281 1.00 21.42 N ATOM 166 CA GLY A 10 3.653 -7.887 -14.237 1.00 71.31 C ATOM 167 C GLY A 10 4.020 -7.552 -15.669 1.00 62.42 C ATOM 168 O GLY A 10 3.460 -8.116 -16.610 1.00 12.45 O ATOM 0 H GLY A 10 4.235 -6.634 -12.662 1.00 21.42 H new ATOM 0 HA2 GLY A 10 3.595 -8.970 -14.124 1.00 71.31 H new ATOM 0 HA3 GLY A 10 2.662 -7.490 -14.017 1.00 71.31 H new ATOM 172 N VAL A 11 4.964 -6.631 -15.837 1.00 32.24 N ATOM 173 CA VAL A 11 5.405 -6.221 -17.164 1.00 60.34 C ATOM 174 C VAL A 11 6.870 -6.576 -17.390 1.00 45.42 C ATOM 175 O VAL A 11 7.295 -6.818 -18.520 1.00 71.01 O ATOM 176 CB VAL A 11 5.216 -4.707 -17.376 1.00 74.53 C ATOM 177 CG1 VAL A 11 5.828 -4.273 -18.699 1.00 51.51 C ATOM 178 CG2 VAL A 11 3.740 -4.342 -17.317 1.00 22.13 C ATOM 0 H VAL A 11 5.438 -6.155 -15.070 1.00 32.24 H new ATOM 0 HA VAL A 11 4.788 -6.760 -17.883 1.00 60.34 H new ATOM 0 HB VAL A 11 5.731 -4.178 -16.574 1.00 74.53 H new ATOM 0 HG11 VAL A 11 5.685 -3.201 -18.832 1.00 51.51 H new ATOM 0 HG12 VAL A 11 6.894 -4.499 -18.698 1.00 51.51 H new ATOM 0 HG13 VAL A 11 5.344 -4.807 -19.516 1.00 51.51 H new ATOM 0 HG21 VAL A 11 3.624 -3.269 -17.469 1.00 22.13 H new ATOM 0 HG22 VAL A 11 3.201 -4.879 -18.097 1.00 22.13 H new ATOM 0 HG23 VAL A 11 3.336 -4.616 -16.343 1.00 22.13 H new ATOM 188 N VAL A 12 7.640 -6.604 -16.307 1.00 65.40 N ATOM 189 CA VAL A 12 9.059 -6.931 -16.386 1.00 43.20 C ATOM 190 C VAL A 12 9.274 -8.439 -16.445 1.00 73.11 C ATOM 191 O VAL A 12 10.326 -8.912 -16.875 1.00 4.44 O ATOM 192 CB VAL A 12 9.834 -6.360 -15.184 1.00 3.14 C ATOM 193 CG1 VAL A 12 11.315 -6.690 -15.297 1.00 51.32 C ATOM 194 CG2 VAL A 12 9.621 -4.858 -15.078 1.00 11.55 C ATOM 0 H VAL A 12 7.305 -6.404 -15.364 1.00 65.40 H new ATOM 0 HA VAL A 12 9.437 -6.477 -17.302 1.00 43.20 H new ATOM 0 HB VAL A 12 9.452 -6.823 -14.274 1.00 3.14 H new ATOM 0 HG11 VAL A 12 11.846 -6.278 -14.439 1.00 51.32 H new ATOM 0 HG12 VAL A 12 11.446 -7.772 -15.320 1.00 51.32 H new ATOM 0 HG13 VAL A 12 11.715 -6.257 -16.213 1.00 51.32 H new ATOM 0 HG21 VAL A 12 10.176 -4.471 -14.223 1.00 11.55 H new ATOM 0 HG22 VAL A 12 9.975 -4.375 -15.989 1.00 11.55 H new ATOM 0 HG23 VAL A 12 8.559 -4.650 -14.946 1.00 11.55 H new ATOM 204 N LYS A 13 8.268 -9.191 -16.011 1.00 60.54 N ATOM 205 CA LYS A 13 8.344 -10.648 -16.016 1.00 10.41 C ATOM 206 C LYS A 13 7.319 -11.243 -16.976 1.00 12.23 C ATOM 207 O LYS A 13 6.971 -12.419 -16.876 1.00 12.52 O ATOM 208 CB LYS A 13 8.116 -11.195 -14.605 1.00 73.02 C ATOM 209 CG LYS A 13 9.255 -10.898 -13.646 1.00 11.34 C ATOM 210 CD LYS A 13 9.047 -9.576 -12.926 1.00 42.40 C ATOM 211 CE LYS A 13 10.289 -9.162 -12.150 1.00 75.05 C ATOM 212 NZ LYS A 13 10.657 -10.168 -11.116 1.00 12.22 N ATOM 0 H LYS A 13 7.390 -8.816 -15.651 1.00 60.54 H new ATOM 0 HA LYS A 13 9.340 -10.934 -16.354 1.00 10.41 H new ATOM 0 HB2 LYS A 13 7.195 -10.771 -14.205 1.00 73.02 H new ATOM 0 HB3 LYS A 13 7.972 -12.274 -14.662 1.00 73.02 H new ATOM 0 HG2 LYS A 13 9.336 -11.703 -12.915 1.00 11.34 H new ATOM 0 HG3 LYS A 13 10.196 -10.870 -14.195 1.00 11.34 H new ATOM 0 HD2 LYS A 13 8.794 -8.802 -13.650 1.00 42.40 H new ATOM 0 HD3 LYS A 13 8.202 -9.661 -12.243 1.00 42.40 H new ATOM 0 HE2 LYS A 13 11.122 -9.030 -12.841 1.00 75.05 H new ATOM 0 HE3 LYS A 13 10.115 -8.198 -11.673 1.00 75.05 H new ATOM 0 HZ1 LYS A 13 11.433 -9.797 -10.532 1.00 12.22 H new ATOM 0 HZ2 LYS A 13 9.833 -10.364 -10.513 1.00 12.22 H new ATOM 0 HZ3 LYS A 13 10.963 -11.047 -11.580 1.00 12.22 H new ATOM 226 N ASN A 14 6.840 -10.423 -17.906 1.00 61.21 N ATOM 227 CA ASN A 14 5.855 -10.870 -18.885 1.00 2.33 C ATOM 228 C ASN A 14 6.407 -10.757 -20.303 1.00 4.15 C ATOM 229 O ASN A 14 5.949 -9.950 -21.111 1.00 40.33 O ATOM 230 CB ASN A 14 4.571 -10.048 -18.758 1.00 41.45 C ATOM 231 CG ASN A 14 3.396 -10.700 -19.460 1.00 34.23 C ATOM 232 OD1 ASN A 14 2.600 -11.404 -18.837 1.00 51.14 O ATOM 233 ND2 ASN A 14 3.281 -10.469 -20.762 1.00 63.14 N ATOM 0 H ASN A 14 7.118 -9.446 -18.002 1.00 61.21 H new ATOM 0 HA ASN A 14 5.629 -11.917 -18.685 1.00 2.33 H new ATOM 0 HB2 ASN A 14 4.332 -9.914 -17.703 1.00 41.45 H new ATOM 0 HB3 ASN A 14 4.735 -9.055 -19.177 1.00 41.45 H new ATOM 0 HD21 ASN A 14 2.510 -10.881 -21.287 1.00 63.14 H new ATOM 0 HD22 ASN A 14 3.964 -9.879 -21.238 1.00 63.14 H new ATOM 240 N PRO A 15 7.416 -11.585 -20.613 1.00 35.44 N ATOM 241 CA PRO A 15 8.051 -11.599 -21.933 1.00 44.14 C ATOM 242 C PRO A 15 7.131 -12.156 -23.014 1.00 62.01 C ATOM 243 O PRO A 15 7.444 -12.093 -24.203 1.00 74.13 O ATOM 244 CB PRO A 15 9.261 -12.516 -21.736 1.00 33.25 C ATOM 245 CG PRO A 15 8.881 -13.404 -20.601 1.00 20.10 C ATOM 246 CD PRO A 15 8.012 -12.573 -19.698 1.00 20.32 C ATOM 0 HA PRO A 15 8.310 -10.595 -22.270 1.00 44.14 H new ATOM 0 HB2 PRO A 15 9.472 -13.093 -22.637 1.00 33.25 H new ATOM 0 HB3 PRO A 15 10.159 -11.943 -21.507 1.00 33.25 H new ATOM 0 HG2 PRO A 15 8.345 -14.284 -20.957 1.00 20.10 H new ATOM 0 HG3 PRO A 15 9.765 -13.761 -20.072 1.00 20.10 H new ATOM 0 HD2 PRO A 15 7.249 -13.177 -19.207 1.00 20.32 H new ATOM 0 HD3 PRO A 15 8.594 -12.093 -18.911 1.00 20.32 H new ATOM 254 N LYS A 16 5.995 -12.701 -22.594 1.00 32.44 N ATOM 255 CA LYS A 16 5.027 -13.269 -23.525 1.00 42.32 C ATOM 256 C LYS A 16 4.319 -12.169 -24.310 1.00 74.31 C ATOM 257 O LYS A 16 4.024 -12.331 -25.495 1.00 2.35 O ATOM 258 CB LYS A 16 3.999 -14.116 -22.772 1.00 1.32 C ATOM 259 CG LYS A 16 3.141 -13.315 -21.808 1.00 32.34 C ATOM 260 CD LYS A 16 2.139 -14.201 -21.086 1.00 10.11 C ATOM 261 CE LYS A 16 2.809 -15.033 -20.003 1.00 11.41 C ATOM 262 NZ LYS A 16 3.193 -14.205 -18.826 1.00 35.13 N ATOM 0 H LYS A 16 5.721 -12.762 -21.613 1.00 32.44 H new ATOM 0 HA LYS A 16 5.566 -13.905 -24.228 1.00 42.32 H new ATOM 0 HB2 LYS A 16 3.352 -14.614 -23.494 1.00 1.32 H new ATOM 0 HB3 LYS A 16 4.520 -14.898 -22.219 1.00 1.32 H new ATOM 0 HG2 LYS A 16 3.780 -12.817 -21.079 1.00 32.34 H new ATOM 0 HG3 LYS A 16 2.611 -12.534 -22.354 1.00 32.34 H new ATOM 0 HD2 LYS A 16 1.359 -13.583 -20.641 1.00 10.11 H new ATOM 0 HD3 LYS A 16 1.652 -14.861 -21.804 1.00 10.11 H new ATOM 0 HE2 LYS A 16 2.133 -15.826 -19.684 1.00 11.41 H new ATOM 0 HE3 LYS A 16 3.696 -15.516 -20.413 1.00 11.41 H new ATOM 0 HZ1 LYS A 16 4.222 -14.260 -18.684 1.00 35.13 H new ATOM 0 HZ2 LYS A 16 2.918 -13.216 -18.993 1.00 35.13 H new ATOM 0 HZ3 LYS A 16 2.707 -14.561 -17.978 1.00 35.13 H new ATOM 276 N ARG A 17 4.049 -11.052 -23.643 1.00 42.10 N ATOM 277 CA ARG A 17 3.376 -9.926 -24.279 1.00 35.11 C ATOM 278 C ARG A 17 4.278 -8.696 -24.302 1.00 54.44 C ATOM 279 O ARG A 17 4.083 -7.786 -25.109 1.00 73.21 O ATOM 280 CB ARG A 17 2.073 -9.603 -23.545 1.00 0.24 C ATOM 281 CG ARG A 17 0.993 -9.028 -24.446 1.00 14.44 C ATOM 282 CD ARG A 17 1.184 -7.535 -24.662 1.00 11.43 C ATOM 283 NE ARG A 17 -0.090 -6.832 -24.789 1.00 72.34 N ATOM 284 CZ ARG A 17 -0.191 -5.538 -25.073 1.00 30.53 C ATOM 285 NH1 ARG A 17 0.901 -4.810 -25.257 1.00 41.23 N ATOM 286 NH2 ARG A 17 -1.386 -4.971 -25.172 1.00 54.03 N ATOM 0 H ARG A 17 4.286 -10.902 -22.662 1.00 42.10 H new ATOM 0 HA ARG A 17 3.146 -10.206 -25.307 1.00 35.11 H new ATOM 0 HB2 ARG A 17 1.696 -10.511 -23.074 1.00 0.24 H new ATOM 0 HB3 ARG A 17 2.283 -8.893 -22.745 1.00 0.24 H new ATOM 0 HG2 ARG A 17 1.009 -9.541 -25.408 1.00 14.44 H new ATOM 0 HG3 ARG A 17 0.014 -9.210 -24.004 1.00 14.44 H new ATOM 0 HD2 ARG A 17 1.747 -7.117 -23.827 1.00 11.43 H new ATOM 0 HD3 ARG A 17 1.779 -7.372 -25.561 1.00 11.43 H new ATOM 0 HE ARG A 17 -0.950 -7.364 -24.652 1.00 72.34 H new ATOM 0 HH11 ARG A 17 1.821 -5.243 -25.181 1.00 41.23 H new ATOM 0 HH12 ARG A 17 0.821 -3.817 -25.475 1.00 41.23 H new ATOM 0 HH21 ARG A 17 -2.228 -5.528 -25.030 1.00 54.03 H new ATOM 0 HH22 ARG A 17 -1.463 -3.978 -25.390 1.00 54.03 H new ATOM 300 N ARG A 18 5.264 -8.674 -23.412 1.00 63.53 N ATOM 301 CA ARG A 18 6.195 -7.555 -23.330 1.00 30.42 C ATOM 302 C ARG A 18 7.498 -7.877 -24.056 1.00 20.34 C ATOM 303 O ARG A 18 7.592 -8.875 -24.771 1.00 24.02 O ATOM 304 CB ARG A 18 6.485 -7.212 -21.867 1.00 73.15 C ATOM 305 CG ARG A 18 5.237 -7.122 -21.004 1.00 52.24 C ATOM 306 CD ARG A 18 4.351 -5.960 -21.426 1.00 12.03 C ATOM 307 NE ARG A 18 5.116 -4.732 -21.623 1.00 51.33 N ATOM 308 CZ ARG A 18 4.659 -3.682 -22.296 1.00 50.52 C ATOM 309 NH1 ARG A 18 3.447 -3.710 -22.833 1.00 11.13 N ATOM 310 NH2 ARG A 18 5.415 -2.600 -22.433 1.00 10.40 N ATOM 0 H ARG A 18 5.439 -9.419 -22.737 1.00 63.53 H new ATOM 0 HA ARG A 18 5.733 -6.694 -23.814 1.00 30.42 H new ATOM 0 HB2 ARG A 18 7.151 -7.968 -21.450 1.00 73.15 H new ATOM 0 HB3 ARG A 18 7.016 -6.261 -21.824 1.00 73.15 H new ATOM 0 HG2 ARG A 18 4.676 -8.054 -21.076 1.00 52.24 H new ATOM 0 HG3 ARG A 18 5.524 -7.002 -19.959 1.00 52.24 H new ATOM 0 HD2 ARG A 18 3.833 -6.216 -22.350 1.00 12.03 H new ATOM 0 HD3 ARG A 18 3.586 -5.793 -20.667 1.00 12.03 H new ATOM 0 HE ARG A 18 6.052 -4.678 -21.222 1.00 51.33 H new ATOM 0 HH11 ARG A 18 2.863 -4.540 -22.730 1.00 11.13 H new ATOM 0 HH12 ARG A 18 3.099 -2.902 -23.349 1.00 11.13 H new ATOM 0 HH21 ARG A 18 6.348 -2.574 -22.021 1.00 10.40 H new ATOM 0 HH22 ARG A 18 5.063 -1.794 -22.950 1.00 10.40 H new ATOM 324 N PHE A 19 8.500 -7.025 -23.867 1.00 24.51 N ATOM 325 CA PHE A 19 9.798 -7.218 -24.505 1.00 33.14 C ATOM 326 C PHE A 19 10.882 -7.478 -23.463 1.00 43.13 C ATOM 327 O PHE A 19 10.590 -7.691 -22.287 1.00 33.14 O ATOM 328 CB PHE A 19 10.164 -5.992 -25.344 1.00 61.51 C ATOM 329 CG PHE A 19 9.073 -5.561 -26.282 1.00 43.42 C ATOM 330 CD1 PHE A 19 8.975 -6.110 -27.550 1.00 52.55 C ATOM 331 CD2 PHE A 19 8.146 -4.606 -25.895 1.00 63.23 C ATOM 332 CE1 PHE A 19 7.972 -5.713 -28.416 1.00 25.22 C ATOM 333 CE2 PHE A 19 7.142 -4.206 -26.756 1.00 74.32 C ATOM 334 CZ PHE A 19 7.054 -4.761 -28.018 1.00 21.43 C ATOM 0 H PHE A 19 8.439 -6.195 -23.278 1.00 24.51 H new ATOM 0 HA PHE A 19 9.730 -8.089 -25.157 1.00 33.14 H new ATOM 0 HB2 PHE A 19 10.407 -5.165 -24.677 1.00 61.51 H new ATOM 0 HB3 PHE A 19 11.063 -6.211 -25.921 1.00 61.51 H new ATOM 0 HD1 PHE A 19 9.689 -6.856 -27.866 1.00 52.55 H new ATOM 0 HD2 PHE A 19 8.209 -4.169 -24.909 1.00 63.23 H new ATOM 0 HE1 PHE A 19 7.907 -6.147 -29.403 1.00 25.22 H new ATOM 0 HE2 PHE A 19 6.427 -3.460 -26.443 1.00 74.32 H new ATOM 0 HZ PHE A 19 6.269 -4.451 -28.692 1.00 21.43 H new ATOM 344 N ARG A 20 12.135 -7.459 -23.906 1.00 24.14 N ATOM 345 CA ARG A 20 13.264 -7.694 -23.013 1.00 61.33 C ATOM 346 C ARG A 20 14.241 -6.523 -23.052 1.00 1.20 C ATOM 347 O ARG A 20 14.801 -6.202 -24.101 1.00 14.22 O ATOM 348 CB ARG A 20 13.986 -8.987 -23.399 1.00 13.12 C ATOM 349 CG ARG A 20 14.085 -9.205 -24.900 1.00 11.42 C ATOM 350 CD ARG A 20 12.914 -10.022 -25.423 1.00 22.34 C ATOM 351 NE ARG A 20 12.800 -9.947 -26.877 1.00 20.03 N ATOM 352 CZ ARG A 20 12.146 -10.841 -27.610 1.00 11.12 C ATOM 353 NH1 ARG A 20 11.550 -11.872 -27.028 1.00 20.44 N ATOM 354 NH2 ARG A 20 12.086 -10.704 -28.928 1.00 43.33 N ATOM 0 H ARG A 20 12.394 -7.284 -24.877 1.00 24.14 H new ATOM 0 HA ARG A 20 12.878 -7.790 -21.998 1.00 61.33 H new ATOM 0 HB2 ARG A 20 14.990 -8.973 -22.976 1.00 13.12 H new ATOM 0 HB3 ARG A 20 13.463 -9.832 -22.951 1.00 13.12 H new ATOM 0 HG2 ARG A 20 14.113 -8.241 -25.408 1.00 11.42 H new ATOM 0 HG3 ARG A 20 15.019 -9.715 -25.134 1.00 11.42 H new ATOM 0 HD2 ARG A 20 13.035 -11.063 -25.122 1.00 22.34 H new ATOM 0 HD3 ARG A 20 11.990 -9.664 -24.968 1.00 22.34 H new ATOM 0 HE ARG A 20 13.247 -9.165 -27.356 1.00 20.03 H new ATOM 0 HH11 ARG A 20 11.593 -11.980 -26.015 1.00 20.44 H new ATOM 0 HH12 ARG A 20 11.048 -12.557 -27.593 1.00 20.44 H new ATOM 0 HH21 ARG A 20 12.542 -9.911 -29.380 1.00 43.33 H new ATOM 0 HH22 ARG A 20 11.583 -11.391 -29.490 1.00 43.33 H new ATOM 368 N PHE A 21 14.441 -5.888 -21.902 1.00 41.51 N ATOM 369 CA PHE A 21 15.349 -4.751 -21.804 1.00 40.45 C ATOM 370 C PHE A 21 16.494 -5.050 -20.841 1.00 61.15 C ATOM 371 O PHE A 21 17.623 -5.310 -21.261 1.00 14.11 O ATOM 372 CB PHE A 21 14.592 -3.504 -21.342 1.00 73.12 C ATOM 373 CG PHE A 21 13.185 -3.787 -20.899 1.00 73.43 C ATOM 374 CD1 PHE A 21 12.164 -3.911 -21.828 1.00 32.22 C ATOM 375 CD2 PHE A 21 12.883 -3.931 -19.555 1.00 2.55 C ATOM 376 CE1 PHE A 21 10.868 -4.171 -21.423 1.00 22.21 C ATOM 377 CE2 PHE A 21 11.589 -4.191 -19.144 1.00 3.04 C ATOM 378 CZ PHE A 21 10.581 -4.312 -20.079 1.00 72.43 C ATOM 0 H PHE A 21 13.986 -6.141 -21.025 1.00 41.51 H new ATOM 0 HA PHE A 21 15.768 -4.567 -22.793 1.00 40.45 H new ATOM 0 HB2 PHE A 21 15.137 -3.042 -20.519 1.00 73.12 H new ATOM 0 HB3 PHE A 21 14.569 -2.780 -22.156 1.00 73.12 H new ATOM 0 HD1 PHE A 21 12.383 -3.803 -22.880 1.00 32.22 H new ATOM 0 HD2 PHE A 21 13.668 -3.839 -18.819 1.00 2.55 H new ATOM 0 HE1 PHE A 21 10.081 -4.264 -22.157 1.00 22.21 H new ATOM 0 HE2 PHE A 21 11.367 -4.299 -18.093 1.00 3.04 H new ATOM 0 HZ PHE A 21 9.570 -4.517 -19.760 1.00 72.43 H new ATOM 388 N THR A 22 16.196 -5.012 -19.546 1.00 51.54 N ATOM 389 CA THR A 22 17.199 -5.277 -18.523 1.00 11.41 C ATOM 390 C THR A 22 18.506 -4.558 -18.835 1.00 3.40 C ATOM 391 O THR A 22 19.590 -5.078 -18.572 1.00 11.03 O ATOM 392 CB THR A 22 17.476 -6.786 -18.386 1.00 2.45 C ATOM 393 OG1 THR A 22 17.789 -7.345 -19.666 1.00 44.30 O ATOM 394 CG2 THR A 22 16.274 -7.505 -17.793 1.00 20.02 C ATOM 0 H THR A 22 15.267 -4.800 -19.181 1.00 51.54 H new ATOM 0 HA THR A 22 16.797 -4.902 -17.582 1.00 11.41 H new ATOM 0 HB THR A 22 18.325 -6.918 -17.715 1.00 2.45 H new ATOM 0 HG1 THR A 22 18.124 -6.640 -20.258 1.00 44.30 H new ATOM 0 HG21 THR A 22 16.493 -8.569 -17.706 1.00 20.02 H new ATOM 0 HG22 THR A 22 16.057 -7.097 -16.806 1.00 20.02 H new ATOM 0 HG23 THR A 22 15.409 -7.365 -18.442 1.00 20.02 H new ATOM 402 N ALA A 23 18.397 -3.358 -19.397 1.00 30.20 N ATOM 403 CA ALA A 23 19.571 -2.567 -19.742 1.00 42.42 C ATOM 404 C ALA A 23 20.566 -2.527 -18.587 1.00 71.41 C ATOM 405 O ALA A 23 21.778 -2.531 -18.799 1.00 53.00 O ATOM 406 CB ALA A 23 19.160 -1.155 -20.135 1.00 35.43 C ATOM 0 H ALA A 23 17.507 -2.913 -19.623 1.00 30.20 H new ATOM 0 HA ALA A 23 20.060 -3.042 -20.592 1.00 42.42 H new ATOM 0 HB1 ALA A 23 20.047 -0.576 -20.390 1.00 35.43 H new ATOM 0 HB2 ALA A 23 18.494 -1.197 -20.997 1.00 35.43 H new ATOM 0 HB3 ALA A 23 18.644 -0.680 -19.300 1.00 35.43 H new ATOM 412 N ASN A 24 20.045 -2.489 -17.365 1.00 22.52 N ATOM 413 CA ASN A 24 20.889 -2.448 -16.176 1.00 34.33 C ATOM 414 C ASN A 24 21.727 -1.174 -16.147 1.00 54.30 C ATOM 415 O ASN A 24 22.848 -1.166 -15.638 1.00 22.21 O ATOM 416 CB ASN A 24 21.803 -3.674 -16.131 1.00 30.22 C ATOM 417 CG ASN A 24 22.067 -4.147 -14.714 1.00 42.13 C ATOM 418 OD1 ASN A 24 23.216 -4.224 -14.278 1.00 33.21 O ATOM 419 ND2 ASN A 24 21.002 -4.466 -13.989 1.00 13.02 N ATOM 0 H ASN A 24 19.043 -2.486 -17.172 1.00 22.52 H new ATOM 0 HA ASN A 24 20.240 -2.455 -15.300 1.00 34.33 H new ATOM 0 HB2 ASN A 24 21.349 -4.483 -16.703 1.00 30.22 H new ATOM 0 HB3 ASN A 24 22.751 -3.435 -16.614 1.00 30.22 H new ATOM 0 HD21 ASN A 24 21.117 -4.791 -13.029 1.00 13.02 H new ATOM 0 HD22 ASN A 24 20.068 -4.387 -14.392 1.00 13.02 H new ATOM 426 N LEU A 25 21.175 -0.097 -16.696 1.00 71.22 N ATOM 427 CA LEU A 25 21.871 1.185 -16.733 1.00 74.43 C ATOM 428 C LEU A 25 22.047 1.749 -15.327 1.00 53.54 C ATOM 429 O LEU A 25 21.639 1.132 -14.344 1.00 15.01 O ATOM 430 CB LEU A 25 21.100 2.180 -17.603 1.00 4.24 C ATOM 431 CG LEU A 25 19.920 2.884 -16.932 1.00 70.41 C ATOM 432 CD1 LEU A 25 19.336 3.943 -17.854 1.00 60.21 C ATOM 433 CD2 LEU A 25 18.853 1.874 -16.534 1.00 24.21 C ATOM 0 H LEU A 25 20.248 -0.086 -17.121 1.00 71.22 H new ATOM 0 HA LEU A 25 22.859 1.024 -17.165 1.00 74.43 H new ATOM 0 HB2 LEU A 25 21.797 2.940 -17.956 1.00 4.24 H new ATOM 0 HB3 LEU A 25 20.730 1.653 -18.483 1.00 4.24 H new ATOM 0 HG LEU A 25 20.281 3.377 -16.029 1.00 70.41 H new ATOM 0 HD11 LEU A 25 18.497 4.433 -17.360 1.00 60.21 H new ATOM 0 HD12 LEU A 25 20.101 4.683 -18.089 1.00 60.21 H new ATOM 0 HD13 LEU A 25 18.990 3.473 -18.775 1.00 60.21 H new ATOM 0 HD21 LEU A 25 18.021 2.392 -16.058 1.00 24.21 H new ATOM 0 HD22 LEU A 25 18.496 1.353 -17.422 1.00 24.21 H new ATOM 0 HD23 LEU A 25 19.278 1.152 -15.836 1.00 24.21 H new ATOM 445 N SER A 26 22.655 2.928 -15.241 1.00 3.02 N ATOM 446 CA SER A 26 22.887 3.576 -13.955 1.00 52.01 C ATOM 447 C SER A 26 22.808 5.094 -14.090 1.00 21.32 C ATOM 448 O SER A 26 23.696 5.723 -14.663 1.00 21.41 O ATOM 449 CB SER A 26 24.252 3.173 -13.395 1.00 62.52 C ATOM 450 OG SER A 26 24.451 3.711 -12.099 1.00 63.45 O ATOM 0 H SER A 26 22.996 3.454 -16.046 1.00 3.02 H new ATOM 0 HA SER A 26 22.109 3.248 -13.266 1.00 52.01 H new ATOM 0 HB2 SER A 26 24.326 2.086 -13.356 1.00 62.52 H new ATOM 0 HB3 SER A 26 25.040 3.523 -14.062 1.00 62.52 H new ATOM 0 HG SER A 26 25.330 3.438 -11.763 1.00 63.45 H new TER 456 SER A 26