USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 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 27 GLN : amide:sc= -0.86 K(o=-0.94,f=-2.4) USER MOD Set 1.2: A 56 GLN : amide:sc= -0.0795 X(o=-0.94,f=-1.2) USER MOD Set 2.1: A 22 ASN : amide:sc= -0.0113 K(o=-0.29,f=-1.6) USER MOD Set 2.2: A 53 ASN :FLIP amide:sc= -0.277 F(o=-2.5,f=-0.29) USER MOD Single : A 1 ASP N :NH3+ -141:sc= 0.116 (180deg=-0.0098) USER MOD Single : A 4 ASN : amide:sc= -0.126 K(o=-0.13,f=-1.5) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.339 X(o=-0.34,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= -0.17 (180deg=-0.89) USER MOD Single : A 10 GLN : amide:sc= -1.88 X(o=-1.9,f=-2!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.116 F(o=-2!,f=-0.12) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.2! C(o=-6.2!,f=-1.2!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0529 F(o=-0.65,f=-0.053) USER MOD Single : A 33 GLN : amide:sc= -0.202 X(o=-0.2,f=-0.28) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= -0.0335 (180deg=-0.367) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 42 SER OG : rot -93:sc= -0.456 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.485 F(o=-2.8,f=-0.48) USER MOD Single : A 50 LYS NZ :NH3+ 155:sc= -0.151 (180deg=-0.821) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0506) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.366 17.662 77.013 1.00 4.00 N ATOM 2 CA ASP A 1 -13.653 16.298 76.488 1.00 0.02 C ATOM 3 C ASP A 1 -12.488 15.373 76.824 1.00 22.23 C ATOM 4 O ASP A 1 -11.629 15.711 77.638 1.00 11.23 O ATOM 5 CB ASP A 1 -13.841 16.368 74.971 1.00 4.31 C ATOM 6 CG ASP A 1 -15.103 17.158 74.638 1.00 21.31 C ATOM 7 OD1 ASP A 1 -15.883 17.400 75.544 1.00 55.03 O ATOM 8 OD2 ASP A 1 -15.270 17.509 73.482 1.00 62.33 O ATOM 0 H1 ASP A 1 -14.239 18.077 77.397 1.00 4.00 H new ATOM 0 H2 ASP A 1 -12.651 17.601 77.766 1.00 4.00 H new ATOM 0 H3 ASP A 1 -13.007 18.262 76.243 1.00 4.00 H new ATOM 0 HA ASP A 1 -14.563 15.910 76.945 1.00 0.02 H new ATOM 0 HB2 ASP A 1 -12.974 16.841 74.510 1.00 4.31 H new ATOM 0 HB3 ASP A 1 -13.912 15.362 74.558 1.00 4.31 H new ATOM 15 N VAL A 2 -12.464 14.200 76.187 1.00 72.12 N ATOM 16 CA VAL A 2 -11.398 13.216 76.414 1.00 65.50 C ATOM 17 C VAL A 2 -10.607 12.989 75.130 1.00 40.21 C ATOM 18 O VAL A 2 -11.186 12.835 74.053 1.00 54.31 O ATOM 19 CB VAL A 2 -12.013 11.894 76.878 1.00 42.24 C ATOM 20 CG1 VAL A 2 -10.902 10.898 77.216 1.00 71.33 C ATOM 21 CG2 VAL A 2 -12.871 12.142 78.122 1.00 32.35 C ATOM 0 H VAL A 2 -13.169 13.907 75.510 1.00 72.12 H new ATOM 0 HA VAL A 2 -10.723 13.595 77.182 1.00 65.50 H new ATOM 0 HB VAL A 2 -12.633 11.485 76.081 1.00 42.24 H new ATOM 0 HG11 VAL A 2 -11.344 9.958 77.546 1.00 71.33 H new ATOM 0 HG12 VAL A 2 -10.291 10.721 76.331 1.00 71.33 H new ATOM 0 HG13 VAL A 2 -10.278 11.305 78.012 1.00 71.33 H new ATOM 0 HG21 VAL A 2 -13.310 11.201 78.454 1.00 32.35 H new ATOM 0 HG22 VAL A 2 -12.249 12.553 78.917 1.00 32.35 H new ATOM 0 HG23 VAL A 2 -13.665 12.848 77.881 1.00 32.35 H new ATOM 31 N ASP A 3 -9.284 12.973 75.250 1.00 64.54 N ATOM 32 CA ASP A 3 -8.424 12.769 74.087 1.00 51.40 C ATOM 33 C ASP A 3 -8.756 11.453 73.389 1.00 55.22 C ATOM 34 O ASP A 3 -8.722 11.369 72.162 1.00 31.52 O ATOM 35 CB ASP A 3 -6.957 12.761 74.522 1.00 2.12 C ATOM 36 CG ASP A 3 -6.552 14.149 75.008 1.00 2.21 C ATOM 37 OD1 ASP A 3 -7.310 15.078 74.785 1.00 53.33 O ATOM 38 OD2 ASP A 3 -5.490 14.262 75.598 1.00 31.33 O ATOM 0 H ASP A 3 -8.786 13.097 76.131 1.00 64.54 H new ATOM 0 HA ASP A 3 -8.595 13.587 73.387 1.00 51.40 H new ATOM 0 HB2 ASP A 3 -6.808 12.030 75.317 1.00 2.12 H new ATOM 0 HB3 ASP A 3 -6.323 12.459 73.688 1.00 2.12 H new ATOM 43 N ASN A 4 -9.074 10.431 74.181 1.00 21.22 N ATOM 44 CA ASN A 4 -9.412 9.119 73.633 1.00 74.53 C ATOM 45 C ASN A 4 -8.257 8.576 72.800 1.00 2.31 C ATOM 46 O ASN A 4 -8.463 8.049 71.707 1.00 73.04 O ATOM 47 CB ASN A 4 -10.672 9.210 72.769 1.00 35.42 C ATOM 48 CG ASN A 4 -11.833 9.758 73.593 1.00 15.25 C ATOM 49 OD1 ASN A 4 -11.995 9.394 74.759 1.00 73.42 O ATOM 50 ND2 ASN A 4 -12.654 10.618 73.055 1.00 41.51 N ATOM 0 H ASN A 4 -9.105 10.485 75.199 1.00 21.22 H new ATOM 0 HA ASN A 4 -9.599 8.440 74.465 1.00 74.53 H new ATOM 0 HB2 ASN A 4 -10.488 9.856 71.911 1.00 35.42 H new ATOM 0 HB3 ASN A 4 -10.926 8.225 72.378 1.00 35.42 H new ATOM 0 HD21 ASN A 4 -13.432 10.990 73.600 1.00 41.51 H new ATOM 0 HD22 ASN A 4 -12.518 10.918 72.090 1.00 41.51 H new ATOM 57 N LYS A 5 -7.040 8.721 73.314 1.00 24.34 N ATOM 58 CA LYS A 5 -5.860 8.251 72.596 1.00 63.52 C ATOM 59 C LYS A 5 -5.946 6.755 72.307 1.00 65.42 C ATOM 60 O LYS A 5 -5.498 6.292 71.259 1.00 22.02 O ATOM 61 CB LYS A 5 -4.603 8.538 73.420 1.00 32.14 C ATOM 62 CG LYS A 5 -4.424 10.051 73.567 1.00 62.41 C ATOM 63 CD LYS A 5 -3.108 10.340 74.292 1.00 65.43 C ATOM 64 CE LYS A 5 -2.986 11.843 74.548 1.00 5.34 C ATOM 65 NZ LYS A 5 -1.697 12.127 75.241 1.00 2.24 N ATOM 0 H LYS A 5 -6.845 9.156 74.216 1.00 24.34 H new ATOM 0 HA LYS A 5 -5.811 8.783 71.646 1.00 63.52 H new ATOM 0 HB2 LYS A 5 -4.685 8.074 74.403 1.00 32.14 H new ATOM 0 HB3 LYS A 5 -3.730 8.103 72.934 1.00 32.14 H new ATOM 0 HG2 LYS A 5 -4.423 10.525 72.585 1.00 62.41 H new ATOM 0 HG3 LYS A 5 -5.259 10.475 74.124 1.00 62.41 H new ATOM 0 HD2 LYS A 5 -3.073 9.796 75.236 1.00 65.43 H new ATOM 0 HD3 LYS A 5 -2.266 9.993 73.693 1.00 65.43 H new ATOM 0 HE2 LYS A 5 -3.032 12.388 73.605 1.00 5.34 H new ATOM 0 HE3 LYS A 5 -3.822 12.188 75.157 1.00 5.34 H new ATOM 0 HZ1 LYS A 5 -1.614 13.149 75.415 1.00 2.24 H new ATOM 0 HZ2 LYS A 5 -1.671 11.618 76.148 1.00 2.24 H new ATOM 0 HZ3 LYS A 5 -0.905 11.812 74.644 1.00 2.24 H new ATOM 79 N PHE A 6 -6.525 5.997 73.242 1.00 34.42 N ATOM 80 CA PHE A 6 -6.664 4.544 73.075 1.00 65.23 C ATOM 81 C PHE A 6 -8.121 4.151 72.858 1.00 31.13 C ATOM 82 O PHE A 6 -9.016 4.634 73.551 1.00 43.25 O ATOM 83 CB PHE A 6 -6.131 3.829 74.318 1.00 73.01 C ATOM 84 CG PHE A 6 -4.659 4.124 74.478 1.00 30.30 C ATOM 85 CD1 PHE A 6 -3.713 3.353 73.792 1.00 30.30 C ATOM 86 CD2 PHE A 6 -4.240 5.165 75.314 1.00 1.34 C ATOM 87 CE1 PHE A 6 -2.348 3.626 73.940 1.00 32.22 C ATOM 88 CE2 PHE A 6 -2.875 5.437 75.463 1.00 5.13 C ATOM 89 CZ PHE A 6 -1.929 4.667 74.776 1.00 14.35 C ATOM 0 H PHE A 6 -6.903 6.360 74.117 1.00 34.42 H new ATOM 0 HA PHE A 6 -6.090 4.248 72.197 1.00 65.23 H new ATOM 0 HB2 PHE A 6 -6.677 4.159 75.202 1.00 73.01 H new ATOM 0 HB3 PHE A 6 -6.289 2.754 74.228 1.00 73.01 H new ATOM 0 HD1 PHE A 6 -4.036 2.548 73.149 1.00 30.30 H new ATOM 0 HD2 PHE A 6 -4.970 5.759 75.844 1.00 1.34 H new ATOM 0 HE1 PHE A 6 -1.618 3.033 73.409 1.00 32.22 H new ATOM 0 HE2 PHE A 6 -2.552 6.241 76.108 1.00 5.13 H new ATOM 0 HZ PHE A 6 -0.876 4.876 74.891 1.00 14.35 H new ATOM 99 N ASN A 7 -8.346 3.249 71.901 1.00 24.33 N ATOM 100 CA ASN A 7 -9.694 2.757 71.598 1.00 2.44 C ATOM 101 C ASN A 7 -9.841 1.316 72.081 1.00 4.24 C ATOM 102 O ASN A 7 -8.920 0.504 71.945 1.00 63.22 O ATOM 103 CB ASN A 7 -9.961 2.829 70.093 1.00 1.34 C ATOM 104 CG ASN A 7 -9.838 4.272 69.610 1.00 61.41 C ATOM 105 OD1 ASN A 7 -9.219 4.532 68.578 1.00 31.24 O ATOM 106 ND2 ASN A 7 -10.394 5.229 70.300 1.00 44.11 N ATOM 0 H ASN A 7 -7.612 2.843 71.321 1.00 24.33 H new ATOM 0 HA ASN A 7 -10.420 3.385 72.114 1.00 2.44 H new ATOM 0 HB2 ASN A 7 -9.252 2.196 69.559 1.00 1.34 H new ATOM 0 HB3 ASN A 7 -10.958 2.447 69.873 1.00 1.34 H new ATOM 0 HD21 ASN A 7 -10.317 6.196 69.985 1.00 44.11 H new ATOM 0 HD22 ASN A 7 -10.906 5.010 71.155 1.00 44.11 H new ATOM 113 N LYS A 8 -10.997 0.992 72.646 1.00 61.30 N ATOM 114 CA LYS A 8 -11.219 -0.360 73.137 1.00 61.55 C ATOM 115 C LYS A 8 -11.023 -1.357 72.004 1.00 72.40 C ATOM 116 O LYS A 8 -10.468 -2.436 72.204 1.00 42.23 O ATOM 117 CB LYS A 8 -12.639 -0.486 73.694 1.00 32.14 C ATOM 118 CG LYS A 8 -12.826 -1.872 74.316 1.00 14.23 C ATOM 119 CD LYS A 8 -14.218 -1.975 74.957 1.00 51.30 C ATOM 120 CE LYS A 8 -15.319 -1.947 73.886 1.00 52.51 C ATOM 121 NZ LYS A 8 -14.918 -2.769 72.710 1.00 71.20 N ATOM 0 H LYS A 8 -11.780 1.633 72.774 1.00 61.30 H new ATOM 0 HA LYS A 8 -10.504 -0.572 73.932 1.00 61.55 H new ATOM 0 HB2 LYS A 8 -12.817 0.286 74.442 1.00 32.14 H new ATOM 0 HB3 LYS A 8 -13.368 -0.332 72.898 1.00 32.14 H new ATOM 0 HG2 LYS A 8 -12.710 -2.641 73.553 1.00 14.23 H new ATOM 0 HG3 LYS A 8 -12.056 -2.050 75.067 1.00 14.23 H new ATOM 0 HD2 LYS A 8 -14.290 -2.897 75.534 1.00 51.30 H new ATOM 0 HD3 LYS A 8 -14.363 -1.150 75.655 1.00 51.30 H new ATOM 0 HE2 LYS A 8 -16.251 -2.328 74.303 1.00 52.51 H new ATOM 0 HE3 LYS A 8 -15.506 -0.920 73.573 1.00 52.51 H new ATOM 0 HZ1 LYS A 8 -15.759 -2.995 72.142 1.00 71.20 H new ATOM 0 HZ2 LYS A 8 -14.240 -2.236 72.129 1.00 71.20 H new ATOM 0 HZ3 LYS A 8 -14.474 -3.651 73.038 1.00 71.20 H new ATOM 135 N GLU A 9 -11.464 -0.979 70.810 1.00 72.23 N ATOM 136 CA GLU A 9 -11.309 -1.842 69.648 1.00 15.52 C ATOM 137 C GLU A 9 -9.831 -2.081 69.346 1.00 22.04 C ATOM 138 O GLU A 9 -9.450 -3.152 68.877 1.00 4.12 O ATOM 139 CB GLU A 9 -11.981 -1.205 68.430 1.00 2.22 C ATOM 140 CG GLU A 9 -13.488 -1.105 68.668 1.00 55.14 C ATOM 141 CD GLU A 9 -14.174 -0.533 67.432 1.00 44.44 C ATOM 142 OE1 GLU A 9 -13.468 -0.092 66.539 1.00 40.33 O ATOM 143 OE2 GLU A 9 -15.393 -0.544 67.395 1.00 35.20 O ATOM 0 H GLU A 9 -11.927 -0.090 70.623 1.00 72.23 H new ATOM 0 HA GLU A 9 -11.783 -2.799 69.867 1.00 15.52 H new ATOM 0 HB2 GLU A 9 -11.565 -0.214 68.250 1.00 2.22 H new ATOM 0 HB3 GLU A 9 -11.782 -1.801 67.539 1.00 2.22 H new ATOM 0 HG2 GLU A 9 -13.895 -2.090 68.897 1.00 55.14 H new ATOM 0 HG3 GLU A 9 -13.687 -0.470 69.531 1.00 55.14 H new ATOM 150 N GLN A 10 -9.004 -1.068 69.603 1.00 44.42 N ATOM 151 CA GLN A 10 -7.571 -1.181 69.337 1.00 55.14 C ATOM 152 C GLN A 10 -6.952 -2.357 70.074 1.00 44.55 C ATOM 153 O GLN A 10 -6.075 -3.035 69.537 1.00 74.40 O ATOM 154 CB GLN A 10 -6.851 0.104 69.747 1.00 42.31 C ATOM 155 CG GLN A 10 -5.392 0.047 69.289 1.00 54.11 C ATOM 156 CD GLN A 10 -4.681 1.342 69.664 1.00 24.14 C ATOM 157 OE1 GLN A 10 -5.320 2.292 70.117 1.00 71.44 O ATOM 158 NE2 GLN A 10 -3.389 1.436 69.509 1.00 70.02 N ATOM 0 H GLN A 10 -9.297 -0.171 69.990 1.00 44.42 H new ATOM 0 HA GLN A 10 -7.454 -1.346 68.266 1.00 55.14 H new ATOM 0 HB2 GLN A 10 -7.348 0.967 69.304 1.00 42.31 H new ATOM 0 HB3 GLN A 10 -6.898 0.229 70.829 1.00 42.31 H new ATOM 0 HG2 GLN A 10 -4.889 -0.802 69.752 1.00 54.11 H new ATOM 0 HG3 GLN A 10 -5.346 -0.105 68.211 1.00 54.11 H new ATOM 0 HE21 GLN A 10 -2.862 0.648 69.134 1.00 70.02 H new ATOM 0 HE22 GLN A 10 -2.906 2.298 69.763 1.00 70.02 H new ATOM 167 N GLN A 11 -7.389 -2.603 71.304 1.00 23.31 N ATOM 168 CA GLN A 11 -6.817 -3.713 72.058 1.00 35.21 C ATOM 169 C GLN A 11 -7.031 -5.018 71.306 1.00 31.32 C ATOM 170 O GLN A 11 -6.158 -5.893 71.280 1.00 14.42 O ATOM 171 CB GLN A 11 -7.480 -3.808 73.433 1.00 43.44 C ATOM 172 CG GLN A 11 -7.152 -2.556 74.241 1.00 25.43 C ATOM 173 CD GLN A 11 -7.848 -2.610 75.596 1.00 5.02 C ATOM 174 OE1 GLN A 11 -8.774 -3.397 75.788 1.00 45.33 O ATOM 175 NE2 GLN A 11 -7.456 -1.814 76.553 1.00 62.12 N ATOM 0 H GLN A 11 -8.112 -2.070 71.787 1.00 23.31 H new ATOM 0 HA GLN A 11 -5.748 -3.537 72.182 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -8.560 -3.910 73.322 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -7.128 -4.696 73.958 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.074 -2.476 74.380 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -7.470 -1.668 73.695 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -6.688 -1.162 76.392 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -7.917 -1.844 77.462 1.00 62.12 H new ATOM 184 N ASN A 12 -8.187 -5.130 70.664 1.00 13.41 N ATOM 185 CA ASN A 12 -8.491 -6.314 69.888 1.00 72.10 C ATOM 186 C ASN A 12 -7.428 -6.523 68.820 1.00 64.04 C ATOM 187 O ASN A 12 -7.046 -7.651 68.511 1.00 71.12 O ATOM 188 CB ASN A 12 -9.867 -6.178 69.233 1.00 65.50 C ATOM 189 CG ASN A 12 -10.298 -7.511 68.628 1.00 14.44 C ATOM 190 OD1 ASN A 12 -9.588 -8.582 68.855 1.00 30.24 O flip ATOM 191 ND2 ASN A 12 -11.309 -7.578 67.930 1.00 22.34 N flip ATOM 0 H ASN A 12 -8.920 -4.420 70.668 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.502 -7.177 70.554 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.599 -5.852 69.972 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.835 -5.412 68.458 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -11.863 -6.740 67.753 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -11.593 -8.471 67.528 1.00 22.34 H new ATOM 198 N ALA A 13 -6.972 -5.411 68.245 1.00 31.21 N ATOM 199 CA ALA A 13 -5.971 -5.458 67.191 1.00 71.52 C ATOM 200 C ALA A 13 -4.656 -6.043 67.678 1.00 24.53 C ATOM 201 O ALA A 13 -3.966 -6.736 66.929 1.00 54.55 O ATOM 202 CB ALA A 13 -5.721 -4.043 66.661 1.00 63.24 C ATOM 0 H ALA A 13 -7.281 -4.471 68.493 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.356 -6.103 66.401 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -4.971 -4.078 65.871 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.650 -3.635 66.262 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.365 -3.408 67.472 1.00 63.24 H new ATOM 208 N PHE A 14 -4.297 -5.761 68.925 1.00 65.22 N ATOM 209 CA PHE A 14 -3.044 -6.280 69.446 1.00 35.44 C ATOM 210 C PHE A 14 -3.039 -7.800 69.366 1.00 4.41 C ATOM 211 O PHE A 14 -2.064 -8.404 68.921 1.00 71.43 O ATOM 212 CB PHE A 14 -2.871 -5.827 70.898 1.00 55.01 C ATOM 213 CG PHE A 14 -1.514 -6.245 71.414 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.397 -5.436 71.174 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.375 -7.435 72.137 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.860 -5.818 71.657 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.118 -7.817 72.621 1.00 42.42 C ATOM 218 CZ PHE A 14 1.000 -7.008 72.381 1.00 2.31 C ATOM 0 H PHE A 14 -4.839 -5.193 69.576 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.216 -5.897 68.850 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.976 -4.744 70.964 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.654 -6.262 71.519 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.505 -4.517 70.616 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.237 -8.059 72.322 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.722 -5.195 71.471 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.010 -8.735 73.179 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.970 -7.302 72.754 1.00 2.31 H new ATOM 228 N TRP A 15 -4.151 -8.408 69.772 1.00 12.23 N ATOM 229 CA TRP A 15 -4.283 -9.864 69.719 1.00 25.15 C ATOM 230 C TRP A 15 -4.148 -10.431 68.311 1.00 25.25 C ATOM 231 O TRP A 15 -3.611 -11.523 68.132 1.00 74.33 O ATOM 232 CB TRP A 15 -5.622 -10.299 70.322 1.00 34.13 C ATOM 233 CG TRP A 15 -5.581 -10.098 71.800 1.00 51.05 C ATOM 234 CD1 TRP A 15 -6.174 -9.091 72.476 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.911 -10.926 72.789 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.908 -9.246 73.826 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.133 -10.366 74.068 1.00 34.20 C ATOM 238 CE3 TRP A 15 -4.137 -12.100 72.697 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.607 -10.949 75.221 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.606 -12.689 73.857 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.841 -12.115 75.115 1.00 14.45 C ATOM 0 H TRP A 15 -4.969 -7.921 70.139 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.457 -10.267 70.306 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.436 -9.720 69.886 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.816 -11.346 70.090 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.759 -8.296 72.037 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -6.242 -8.613 74.552 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.951 -12.548 71.732 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.790 -10.504 76.188 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -3.014 -13.589 73.779 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.430 -12.573 76.002 1.00 14.45 H new ATOM 252 N GLU A 16 -4.668 -9.722 67.316 1.00 74.21 N ATOM 253 CA GLU A 16 -4.612 -10.240 65.957 1.00 41.10 C ATOM 254 C GLU A 16 -3.176 -10.406 65.478 1.00 51.32 C ATOM 255 O GLU A 16 -2.868 -11.352 64.753 1.00 41.00 O ATOM 256 CB GLU A 16 -5.353 -9.290 65.006 1.00 2.25 C ATOM 257 CG GLU A 16 -6.849 -9.247 65.344 1.00 70.52 C ATOM 258 CD GLU A 16 -7.489 -10.623 65.170 1.00 51.23 C ATOM 259 OE1 GLU A 16 -6.902 -11.450 64.492 1.00 3.24 O ATOM 260 OE2 GLU A 16 -8.570 -10.820 65.699 1.00 0.43 O ATOM 0 H GLU A 16 -5.120 -8.814 67.419 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.089 -11.220 65.957 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -4.929 -8.289 65.080 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.217 -9.619 63.976 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -6.984 -8.906 66.371 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.350 -8.525 64.700 1.00 70.52 H new ATOM 267 N ILE A 17 -2.292 -9.497 65.879 1.00 1.12 N ATOM 268 CA ILE A 17 -0.905 -9.612 65.457 1.00 74.12 C ATOM 269 C ILE A 17 -0.301 -10.925 65.963 1.00 52.43 C ATOM 270 O ILE A 17 0.373 -11.636 65.220 1.00 71.24 O ATOM 271 CB ILE A 17 -0.096 -8.419 65.994 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.723 -7.080 65.561 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.330 -8.495 65.456 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.066 -7.083 64.068 1.00 11.10 C ATOM 0 H ILE A 17 -2.503 -8.698 66.476 1.00 1.12 H new ATOM 0 HA ILE A 17 -0.868 -9.609 64.368 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.098 -8.467 67.083 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.625 -6.893 66.143 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.031 -6.266 65.776 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.907 -7.651 65.834 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.793 -9.426 65.782 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.310 -8.462 64.367 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.507 -6.124 63.794 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.158 -7.245 63.486 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -1.777 -7.882 63.860 1.00 11.10 H new ATOM 286 N LEU A 18 -0.567 -11.250 67.229 1.00 13.32 N ATOM 287 CA LEU A 18 -0.067 -12.493 67.812 1.00 64.35 C ATOM 288 C LEU A 18 -0.658 -13.721 67.133 1.00 73.55 C ATOM 289 O LEU A 18 -0.007 -14.760 67.028 1.00 1.11 O ATOM 290 CB LEU A 18 -0.373 -12.569 69.319 1.00 23.24 C ATOM 291 CG LEU A 18 0.464 -11.545 70.112 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.119 -10.140 69.972 1.00 51.45 C ATOM 293 CD2 LEU A 18 0.465 -11.932 71.595 1.00 62.50 C ATOM 0 H LEU A 18 -1.121 -10.675 67.864 1.00 13.32 H new ATOM 0 HA LEU A 18 1.012 -12.487 67.657 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.434 -12.383 69.487 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.164 -13.574 69.685 1.00 23.24 H new ATOM 0 HG LEU A 18 1.479 -11.549 69.715 1.00 32.10 H new ATOM 0 HD11 LEU A 18 0.489 -9.436 70.540 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -0.123 -9.851 68.921 1.00 51.45 H new ATOM 0 HD13 LEU A 18 -1.140 -10.130 70.355 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.056 -11.210 72.159 1.00 62.50 H new ATOM 0 HD22 LEU A 18 -0.558 -11.936 71.971 1.00 62.50 H new ATOM 0 HD23 LEU A 18 0.898 -12.925 71.711 1.00 62.50 H new ATOM 305 N HIS A 19 -1.924 -13.618 66.745 1.00 44.31 N ATOM 306 CA HIS A 19 -2.622 -14.756 66.163 1.00 21.24 C ATOM 307 C HIS A 19 -1.966 -15.321 64.898 1.00 30.12 C ATOM 308 O HIS A 19 -1.834 -16.528 64.783 1.00 12.43 O ATOM 309 CB HIS A 19 -4.060 -14.352 65.837 1.00 12.43 C ATOM 310 CG HIS A 19 -4.815 -15.551 65.334 1.00 42.34 C ATOM 311 ND1 HIS A 19 -5.088 -16.644 66.141 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.359 -15.846 64.108 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.768 -17.536 65.399 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.960 -17.101 64.153 1.00 31.43 N ATOM 0 H HIS A 19 -2.482 -12.768 66.822 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.583 -15.548 66.911 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.546 -13.949 66.725 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -4.066 -13.563 65.085 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.326 -15.203 63.241 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -6.117 -18.489 65.768 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.443 -17.584 63.396 1.00 31.43 H new ATOM 323 N LEU A 20 -1.558 -14.453 63.967 1.00 53.41 N ATOM 324 CA LEU A 20 -0.945 -14.902 62.696 1.00 33.53 C ATOM 325 C LEU A 20 -0.049 -16.140 62.901 1.00 54.01 C ATOM 326 O LEU A 20 1.136 -15.985 63.199 1.00 31.14 O ATOM 327 CB LEU A 20 -0.100 -13.764 62.095 1.00 25.23 C ATOM 328 CG LEU A 20 -0.799 -12.412 62.272 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.017 -11.326 61.567 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.194 -12.465 61.652 1.00 14.15 C ATOM 0 H LEU A 20 -1.637 -13.440 64.061 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.754 -15.173 62.017 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.878 -13.738 62.576 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.071 -13.953 61.035 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.881 -12.187 63.335 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.477 -10.362 61.690 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.015 -11.281 62.002 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.095 -11.561 60.505 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.686 -11.501 61.781 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -2.111 -12.691 60.589 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.781 -13.241 62.143 1.00 14.15 H new ATOM 342 N PRO A 21 -0.563 -17.365 62.795 1.00 5.43 N ATOM 343 CA PRO A 21 0.290 -18.573 63.052 1.00 4.55 C ATOM 344 C PRO A 21 1.407 -18.749 62.018 1.00 42.01 C ATOM 345 O PRO A 21 2.517 -19.174 62.337 1.00 40.55 O ATOM 346 CB PRO A 21 -0.713 -19.739 63.013 1.00 51.03 C ATOM 347 CG PRO A 21 -1.820 -19.266 62.127 1.00 52.01 C ATOM 348 CD PRO A 21 -1.934 -17.752 62.350 1.00 10.12 C ATOM 0 HA PRO A 21 0.824 -18.499 63.999 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.251 -20.644 62.619 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -1.080 -19.977 64.011 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.604 -19.490 61.082 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.756 -19.767 62.374 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.222 -17.232 61.437 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.684 -17.512 63.104 1.00 10.12 H new ATOM 356 N ASN A 22 1.074 -18.426 60.773 1.00 21.44 N ATOM 357 CA ASN A 22 2.003 -18.543 59.651 1.00 1.13 C ATOM 358 C ASN A 22 3.270 -17.703 59.832 1.00 54.44 C ATOM 359 O ASN A 22 4.343 -18.066 59.350 1.00 64.32 O ATOM 360 CB ASN A 22 1.296 -18.128 58.360 1.00 64.41 C ATOM 361 CG ASN A 22 0.151 -19.083 58.046 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.097 -20.191 58.582 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.772 -18.717 57.197 1.00 41.12 N ATOM 0 H ASN A 22 0.153 -18.075 60.511 1.00 21.44 H new ATOM 0 HA ASN A 22 2.316 -19.586 59.603 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.913 -17.112 58.459 1.00 64.41 H new ATOM 0 HB3 ASN A 22 2.008 -18.121 57.535 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.541 -19.349 56.976 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.724 -17.799 56.755 1.00 41.12 H new ATOM 370 N LEU A 23 3.114 -16.547 60.472 1.00 72.44 N ATOM 371 CA LEU A 23 4.216 -15.597 60.661 1.00 24.15 C ATOM 372 C LEU A 23 4.939 -15.765 61.994 1.00 4.35 C ATOM 373 O LEU A 23 4.322 -16.036 63.024 1.00 20.33 O ATOM 374 CB LEU A 23 3.692 -14.156 60.550 1.00 62.31 C ATOM 375 CG LEU A 23 3.153 -13.865 59.130 1.00 5.24 C ATOM 376 CD1 LEU A 23 1.754 -14.491 58.890 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.078 -12.343 58.927 1.00 50.21 C ATOM 0 H LEU A 23 2.228 -16.240 60.873 1.00 72.44 H new ATOM 0 HA LEU A 23 4.940 -15.807 59.873 1.00 24.15 H new ATOM 0 HB2 LEU A 23 2.900 -13.997 61.282 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.492 -13.456 60.789 1.00 62.31 H new ATOM 0 HG LEU A 23 3.837 -14.318 58.412 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.420 -14.258 57.879 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.813 -15.572 59.013 1.00 2.41 H new ATOM 0 HD13 LEU A 23 1.044 -14.083 59.610 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.699 -12.127 57.928 1.00 50.21 H new ATOM 0 HD22 LEU A 23 2.409 -11.909 59.670 1.00 50.21 H new ATOM 0 HD23 LEU A 23 4.073 -11.912 59.038 1.00 50.21 H new ATOM 389 N ASN A 24 6.263 -15.574 61.957 1.00 53.33 N ATOM 390 CA ASN A 24 7.086 -15.676 63.158 1.00 34.12 C ATOM 391 C ASN A 24 7.036 -14.360 63.937 1.00 21.20 C ATOM 392 O ASN A 24 6.461 -13.375 63.472 1.00 4.03 O ATOM 393 CB ASN A 24 8.534 -16.037 62.803 1.00 54.45 C ATOM 394 CG ASN A 24 9.238 -14.881 62.099 1.00 14.24 C ATOM 395 OD1 ASN A 24 8.596 -13.777 61.856 1.00 52.10 O flip ATOM 396 ND2 ASN A 24 10.413 -14.996 61.748 1.00 10.10 N flip ATOM 0 H ASN A 24 6.782 -15.349 61.108 1.00 53.33 H new ATOM 0 HA ASN A 24 6.687 -16.474 63.784 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.079 -16.299 63.710 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.544 -16.917 62.160 1.00 54.45 H new ATOM 0 HD21 ASN A 24 10.919 -15.861 61.937 1.00 10.10 H new ATOM 0 HD22 ASN A 24 10.880 -14.226 61.268 1.00 10.10 H new ATOM 403 N GLU A 25 7.596 -14.366 65.136 1.00 2.50 N ATOM 404 CA GLU A 25 7.570 -13.190 66.002 1.00 70.01 C ATOM 405 C GLU A 25 8.208 -11.933 65.382 1.00 23.41 C ATOM 406 O GLU A 25 7.764 -10.823 65.673 1.00 54.44 O ATOM 407 CB GLU A 25 8.283 -13.527 67.320 1.00 41.34 C ATOM 408 CG GLU A 25 8.151 -12.368 68.317 1.00 14.41 C ATOM 409 CD GLU A 25 8.945 -12.679 69.581 1.00 31.22 C ATOM 410 OE1 GLU A 25 9.562 -13.730 69.626 1.00 60.43 O ATOM 411 OE2 GLU A 25 8.923 -11.862 70.487 1.00 53.54 O ATOM 0 H GLU A 25 8.076 -15.172 65.536 1.00 2.50 H new ATOM 0 HA GLU A 25 6.520 -12.946 66.163 1.00 70.01 H new ATOM 0 HB2 GLU A 25 7.856 -14.433 67.749 1.00 41.34 H new ATOM 0 HB3 GLU A 25 9.336 -13.731 67.128 1.00 41.34 H new ATOM 0 HG2 GLU A 25 8.515 -11.445 67.866 1.00 14.41 H new ATOM 0 HG3 GLU A 25 7.102 -12.208 68.566 1.00 14.41 H new ATOM 418 N GLU A 26 9.265 -12.064 64.580 1.00 15.03 N ATOM 419 CA GLU A 26 9.897 -10.851 64.046 1.00 73.00 C ATOM 420 C GLU A 26 8.946 -10.042 63.157 1.00 60.10 C ATOM 421 O GLU A 26 8.929 -8.803 63.211 1.00 20.24 O ATOM 422 CB GLU A 26 11.135 -11.237 63.232 1.00 33.15 C ATOM 423 CG GLU A 26 12.177 -11.875 64.153 1.00 23.24 C ATOM 424 CD GLU A 26 13.440 -12.203 63.363 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.401 -12.089 62.147 1.00 64.52 O ATOM 426 OE2 GLU A 26 14.427 -12.560 63.982 1.00 33.33 O ATOM 0 H GLU A 26 9.687 -12.948 64.295 1.00 15.03 H new ATOM 0 HA GLU A 26 10.172 -10.226 64.895 1.00 73.00 H new ATOM 0 HB2 GLU A 26 10.859 -11.934 62.440 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.554 -10.355 62.748 1.00 33.15 H new ATOM 0 HG2 GLU A 26 12.416 -11.196 64.971 1.00 23.24 H new ATOM 0 HG3 GLU A 26 11.772 -12.783 64.600 1.00 23.24 H new ATOM 433 N GLN A 27 8.117 -10.724 62.377 1.00 53.11 N ATOM 434 CA GLN A 27 7.156 -10.014 61.547 1.00 10.33 C ATOM 435 C GLN A 27 6.195 -9.204 62.397 1.00 42.41 C ATOM 436 O GLN A 27 5.766 -8.119 62.004 1.00 34.43 O ATOM 437 CB GLN A 27 6.385 -10.975 60.645 1.00 64.43 C ATOM 438 CG GLN A 27 7.344 -11.624 59.642 1.00 31.30 C ATOM 439 CD GLN A 27 6.575 -12.559 58.716 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.323 -13.712 59.066 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.163 -12.123 57.555 1.00 5.41 N ATOM 0 H GLN A 27 8.090 -11.741 62.302 1.00 53.11 H new ATOM 0 HA GLN A 27 7.717 -9.328 60.912 1.00 10.33 H new ATOM 0 HB2 GLN A 27 5.899 -11.743 61.247 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.598 -10.439 60.115 1.00 64.43 H new ATOM 0 HG2 GLN A 27 7.848 -10.854 59.058 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.117 -12.179 60.173 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.372 -11.168 57.266 1.00 5.41 H new ATOM 0 HE22 GLN A 27 5.632 -12.738 56.938 1.00 5.41 H new ATOM 450 N ARG A 28 5.833 -9.746 63.560 1.00 62.14 N ATOM 451 CA ARG A 28 4.896 -9.052 64.426 1.00 4.15 C ATOM 452 C ARG A 28 5.426 -7.681 64.804 1.00 35.40 C ATOM 453 O ARG A 28 4.674 -6.711 64.851 1.00 32.24 O ATOM 454 CB ARG A 28 4.687 -9.861 65.706 1.00 51.12 C ATOM 455 CG ARG A 28 4.043 -11.206 65.376 1.00 62.14 C ATOM 456 CD ARG A 28 3.754 -11.948 66.680 1.00 71.02 C ATOM 457 NE ARG A 28 3.318 -13.311 66.406 1.00 31.13 N ATOM 458 CZ ARG A 28 3.148 -14.187 67.391 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.371 -13.830 68.626 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.756 -15.404 67.125 1.00 12.35 N ATOM 0 H ARG A 28 6.168 -10.642 63.913 1.00 62.14 H new ATOM 0 HA ARG A 28 3.955 -8.938 63.888 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.643 -10.019 66.206 1.00 51.12 H new ATOM 0 HB3 ARG A 28 4.054 -9.305 66.398 1.00 51.12 H new ATOM 0 HG2 ARG A 28 3.120 -11.055 64.815 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.706 -11.797 64.745 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.649 -11.964 67.302 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.984 -11.420 67.243 1.00 71.02 H new ATOM 0 HE ARG A 28 3.140 -13.597 65.443 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.676 -12.879 68.835 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.241 -14.502 69.382 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.580 -15.684 66.160 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.626 -16.075 67.882 1.00 12.35 H new ATOM 474 N ASN A 29 6.731 -7.596 65.045 1.00 24.15 N ATOM 475 CA ASN A 29 7.330 -6.318 65.388 1.00 60.44 C ATOM 476 C ASN A 29 7.115 -5.279 64.317 1.00 75.34 C ATOM 477 O ASN A 29 6.938 -4.101 64.624 1.00 70.51 O ATOM 478 CB ASN A 29 8.820 -6.468 65.684 1.00 73.24 C ATOM 479 CG ASN A 29 8.988 -7.313 66.931 1.00 64.23 C ATOM 480 OD1 ASN A 29 8.271 -7.010 67.978 1.00 23.13 O flip ATOM 481 ND2 ASN A 29 9.788 -8.247 66.961 1.00 22.23 N flip ATOM 0 H ASN A 29 7.380 -8.382 65.010 1.00 24.15 H new ATOM 0 HA ASN A 29 6.825 -5.972 66.290 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.327 -6.936 64.840 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.277 -5.489 65.827 1.00 73.24 H new ATOM 0 HD21 ASN A 29 10.341 -8.471 66.134 1.00 22.23 H new ATOM 0 HD22 ASN A 29 9.898 -8.797 67.813 1.00 22.23 H new ATOM 488 N GLY A 30 7.142 -5.687 63.057 1.00 62.31 N ATOM 489 CA GLY A 30 6.958 -4.694 62.018 1.00 31.33 C ATOM 490 C GLY A 30 5.635 -3.958 62.206 1.00 73.22 C ATOM 491 O GLY A 30 5.582 -2.735 62.089 1.00 3.32 O ATOM 0 H GLY A 30 7.282 -6.647 62.742 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.783 -3.982 62.038 1.00 31.33 H new ATOM 0 HA3 GLY A 30 6.977 -5.175 61.040 1.00 31.33 H new ATOM 495 N PHE A 31 4.569 -4.695 62.534 1.00 73.50 N ATOM 496 CA PHE A 31 3.283 -4.049 62.770 1.00 73.42 C ATOM 497 C PHE A 31 3.271 -3.173 64.023 1.00 41.15 C ATOM 498 O PHE A 31 2.717 -2.073 64.008 1.00 74.33 O ATOM 499 CB PHE A 31 2.149 -5.080 62.858 1.00 34.44 C ATOM 500 CG PHE A 31 1.935 -5.725 61.507 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.197 -5.044 60.532 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.487 -6.980 61.217 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.003 -5.616 59.271 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.294 -7.551 59.951 1.00 64.45 C ATOM 505 CZ PHE A 31 1.550 -6.868 58.979 1.00 32.21 C ATOM 0 H PHE A 31 4.572 -5.710 62.639 1.00 73.50 H new ATOM 0 HA PHE A 31 3.120 -3.398 61.911 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.394 -5.841 63.599 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.230 -4.596 63.189 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.776 -4.074 60.754 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.060 -7.506 61.967 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.430 -5.090 58.522 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.719 -8.518 59.725 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.400 -7.309 58.005 1.00 32.21 H new ATOM 515 N ILE A 32 3.846 -3.676 65.122 1.00 5.31 N ATOM 516 CA ILE A 32 3.833 -2.915 66.373 1.00 13.12 C ATOM 517 C ILE A 32 4.549 -1.578 66.259 1.00 53.33 C ATOM 518 O ILE A 32 4.036 -0.560 66.725 1.00 22.52 O ATOM 519 CB ILE A 32 4.483 -3.726 67.505 1.00 3.21 C ATOM 520 CG1 ILE A 32 3.801 -5.098 67.688 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.369 -2.941 68.812 1.00 2.52 C ATOM 522 CD1 ILE A 32 2.275 -4.965 67.716 1.00 12.55 C ATOM 0 H ILE A 32 4.313 -4.581 65.171 1.00 5.31 H new ATOM 0 HA ILE A 32 2.784 -2.719 66.597 1.00 13.12 H new ATOM 0 HB ILE A 32 5.527 -3.895 67.242 1.00 3.21 H new ATOM 0 HG12 ILE A 32 4.095 -5.763 66.876 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.145 -5.556 68.615 1.00 51.24 H new ATOM 0 HG21 ILE A 32 4.828 -3.511 69.620 1.00 2.52 H new ATOM 0 HG22 ILE A 32 4.880 -1.984 68.707 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.318 -2.768 69.042 1.00 2.52 H new ATOM 0 HD11 ILE A 32 1.826 -5.950 67.846 1.00 12.55 H new ATOM 0 HD12 ILE A 32 1.981 -4.320 68.544 1.00 12.55 H new ATOM 0 HD13 ILE A 32 1.930 -4.530 66.778 1.00 12.55 H new ATOM 534 N GLN A 33 5.739 -1.566 65.663 1.00 33.25 N ATOM 535 CA GLN A 33 6.465 -0.305 65.555 1.00 44.43 C ATOM 536 C GLN A 33 5.666 0.708 64.734 1.00 41.02 C ATOM 537 O GLN A 33 5.622 1.902 65.052 1.00 62.52 O ATOM 538 CB GLN A 33 7.821 -0.541 64.880 1.00 11.33 C ATOM 539 CG GLN A 33 8.674 -1.511 65.712 1.00 23.13 C ATOM 540 CD GLN A 33 8.903 -0.972 67.119 1.00 61.31 C ATOM 541 OE1 GLN A 33 9.280 0.188 67.289 1.00 3.21 O ATOM 542 NE2 GLN A 33 8.706 -1.757 68.145 1.00 22.34 N ATOM 0 H GLN A 33 6.206 -2.380 65.262 1.00 33.25 H new ATOM 0 HA GLN A 33 6.616 0.091 66.559 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.670 -0.946 63.879 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.346 0.407 64.764 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.179 -2.480 65.767 1.00 23.13 H new ATOM 0 HG3 GLN A 33 9.633 -1.671 65.220 1.00 23.13 H new ATOM 0 HE21 GLN A 33 8.394 -2.717 68.000 1.00 22.34 H new ATOM 0 HE22 GLN A 33 8.864 -1.410 69.091 1.00 22.34 H new ATOM 551 N SER A 34 5.017 0.214 63.682 1.00 11.43 N ATOM 552 CA SER A 34 4.207 1.068 62.827 1.00 62.44 C ATOM 553 C SER A 34 3.075 1.714 63.606 1.00 44.14 C ATOM 554 O SER A 34 2.709 2.863 63.358 1.00 31.42 O ATOM 555 CB SER A 34 3.632 0.250 61.671 1.00 73.44 C ATOM 556 OG SER A 34 2.985 1.125 60.755 1.00 55.11 O ATOM 0 H SER A 34 5.038 -0.767 63.405 1.00 11.43 H new ATOM 0 HA SER A 34 4.848 1.858 62.436 1.00 62.44 H new ATOM 0 HB2 SER A 34 4.428 -0.299 61.168 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.925 -0.488 62.049 1.00 73.44 H new ATOM 0 HG SER A 34 2.616 0.605 60.011 1.00 55.11 H new ATOM 562 N LEU A 35 2.504 0.952 64.534 1.00 61.32 N ATOM 563 CA LEU A 35 1.392 1.449 65.323 1.00 34.02 C ATOM 564 C LEU A 35 1.788 2.689 66.102 1.00 42.43 C ATOM 565 O LEU A 35 1.008 3.634 66.216 1.00 22.40 O ATOM 566 CB LEU A 35 0.924 0.334 66.276 1.00 22.42 C ATOM 567 CG LEU A 35 -0.410 0.707 66.976 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.179 -0.575 67.332 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.157 1.492 68.281 1.00 41.21 C ATOM 0 H LEU A 35 2.792 -0.002 64.754 1.00 61.32 H new ATOM 0 HA LEU A 35 0.575 1.730 64.658 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.796 -0.593 65.718 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.692 0.150 67.028 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.984 1.328 66.289 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.116 -0.313 67.824 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.391 -1.136 66.422 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -0.576 -1.187 68.003 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.111 1.739 68.748 1.00 41.21 H new ATOM 0 HD22 LEU A 35 0.434 0.882 68.964 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.384 2.411 68.054 1.00 41.21 H new ATOM 581 N LYS A 36 3.007 2.698 66.630 1.00 14.21 N ATOM 582 CA LYS A 36 3.457 3.851 67.384 1.00 33.34 C ATOM 583 C LYS A 36 3.454 5.108 66.526 1.00 11.12 C ATOM 584 O LYS A 36 3.116 6.191 67.004 1.00 20.33 O ATOM 585 CB LYS A 36 4.867 3.603 67.922 1.00 73.11 C ATOM 586 CG LYS A 36 4.834 2.443 68.918 1.00 31.42 C ATOM 587 CD LYS A 36 6.218 2.268 69.545 1.00 4.15 C ATOM 588 CE LYS A 36 6.221 1.031 70.447 1.00 25.42 C ATOM 589 NZ LYS A 36 5.256 1.227 71.567 1.00 71.12 N ATOM 0 H LYS A 36 3.683 1.938 66.551 1.00 14.21 H new ATOM 0 HA LYS A 36 2.766 4.000 68.214 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.546 3.373 67.101 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.247 4.502 68.407 1.00 73.11 H new ATOM 0 HG2 LYS A 36 4.094 2.637 69.694 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.533 1.525 68.413 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.971 2.163 68.764 1.00 4.15 H new ATOM 0 HD3 LYS A 36 6.480 3.153 70.124 1.00 4.15 H new ATOM 0 HE2 LYS A 36 5.950 0.147 69.870 1.00 25.42 H new ATOM 0 HE3 LYS A 36 7.222 0.859 70.842 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 5.446 0.530 72.315 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 5.362 2.187 71.953 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 4.286 1.101 71.215 1.00 71.12 H new ATOM 603 N ASP A 37 3.847 4.972 65.259 1.00 24.34 N ATOM 604 CA ASP A 37 3.880 6.136 64.378 1.00 34.10 C ATOM 605 C ASP A 37 2.500 6.781 64.216 1.00 0.00 C ATOM 606 O ASP A 37 2.370 8.006 64.223 1.00 4.30 O ATOM 607 CB ASP A 37 4.400 5.711 63.005 1.00 73.02 C ATOM 608 CG ASP A 37 4.666 6.941 62.142 1.00 31.53 C ATOM 609 OD1 ASP A 37 4.544 8.039 62.659 1.00 40.14 O ATOM 610 OD2 ASP A 37 4.991 6.765 60.980 1.00 72.31 O ATOM 0 H ASP A 37 4.139 4.094 64.830 1.00 24.34 H new ATOM 0 HA ASP A 37 4.540 6.876 64.831 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.316 5.131 63.118 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.672 5.064 62.516 1.00 73.02 H new ATOM 615 N ASP A 38 1.473 5.939 64.074 1.00 14.53 N ATOM 616 CA ASP A 38 0.087 6.407 63.912 1.00 52.01 C ATOM 617 C ASP A 38 -0.876 5.586 64.775 1.00 55.12 C ATOM 618 O ASP A 38 -1.572 4.727 64.231 1.00 54.45 O ATOM 619 CB ASP A 38 -0.320 6.280 62.444 1.00 64.33 C ATOM 620 CG ASP A 38 0.656 7.056 61.565 1.00 75.33 C ATOM 621 OD1 ASP A 38 0.875 8.223 61.845 1.00 43.12 O ATOM 622 OD2 ASP A 38 1.168 6.472 60.624 1.00 43.15 O ATOM 0 H ASP A 38 1.573 4.924 64.068 1.00 14.53 H new ATOM 0 HA ASP A 38 0.035 7.448 64.231 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -0.332 5.230 62.150 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -1.331 6.661 62.304 1.00 64.33 H new ATOM 627 N PRO A 39 -0.945 5.760 66.069 1.00 2.35 N ATOM 628 CA PRO A 39 -1.865 4.916 66.884 1.00 63.52 C ATOM 629 C PRO A 39 -3.331 5.031 66.441 1.00 2.21 C ATOM 630 O PRO A 39 -4.087 4.064 66.545 1.00 61.23 O ATOM 631 CB PRO A 39 -1.655 5.421 68.330 1.00 53.14 C ATOM 632 CG PRO A 39 -1.015 6.773 68.190 1.00 51.34 C ATOM 633 CD PRO A 39 -0.207 6.733 66.891 1.00 64.23 C ATOM 0 HA PRO A 39 -1.644 3.854 66.774 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.603 5.488 68.864 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.018 4.741 68.895 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.770 7.559 68.154 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.371 6.988 69.042 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.162 7.712 66.414 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.821 6.416 67.065 1.00 64.23 H new ATOM 641 N SER A 40 -3.732 6.198 65.934 1.00 4.33 N ATOM 642 CA SER A 40 -5.113 6.370 65.476 1.00 13.21 C ATOM 643 C SER A 40 -5.416 5.452 64.293 1.00 51.10 C ATOM 644 O SER A 40 -6.548 5.007 64.105 1.00 32.13 O ATOM 645 CB SER A 40 -5.348 7.823 65.067 1.00 51.14 C ATOM 646 OG SER A 40 -4.589 8.109 63.898 1.00 23.14 O ATOM 0 H SER A 40 -3.137 7.020 65.831 1.00 4.33 H new ATOM 0 HA SER A 40 -5.779 6.108 66.298 1.00 13.21 H new ATOM 0 HB2 SER A 40 -6.408 7.993 64.877 1.00 51.14 H new ATOM 0 HB3 SER A 40 -5.058 8.493 65.876 1.00 51.14 H new ATOM 0 HG SER A 40 -4.738 9.040 63.631 1.00 23.14 H new ATOM 652 N GLN A 41 -4.381 5.181 63.502 1.00 64.11 N ATOM 653 CA GLN A 41 -4.489 4.319 62.322 1.00 21.21 C ATOM 654 C GLN A 41 -4.263 2.853 62.633 1.00 63.34 C ATOM 655 O GLN A 41 -4.117 2.047 61.717 1.00 64.12 O ATOM 656 CB GLN A 41 -3.547 4.777 61.212 1.00 4.21 C ATOM 657 CG GLN A 41 -3.976 6.168 60.757 1.00 53.11 C ATOM 658 CD GLN A 41 -3.050 6.681 59.666 1.00 73.40 C ATOM 659 OE1 GLN A 41 -1.899 6.256 59.569 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.522 7.523 58.794 1.00 31.31 N ATOM 0 H GLN A 41 -3.443 5.551 63.658 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.518 4.416 61.975 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.518 4.797 61.572 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.579 4.078 60.376 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -5.001 6.136 60.387 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -3.964 6.854 61.604 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.477 7.869 58.884 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -2.937 7.837 58.020 1.00 31.31 H new ATOM 669 N SER A 42 -4.208 2.494 63.902 1.00 22.41 N ATOM 670 CA SER A 42 -3.958 1.103 64.231 1.00 32.10 C ATOM 671 C SER A 42 -5.034 0.237 63.608 1.00 23.14 C ATOM 672 O SER A 42 -4.769 -0.903 63.228 1.00 21.14 O ATOM 673 CB SER A 42 -3.976 0.922 65.746 1.00 2.01 C ATOM 674 OG SER A 42 -5.298 1.130 66.220 1.00 23.11 O ATOM 0 H SER A 42 -4.328 3.121 64.697 1.00 22.41 H new ATOM 0 HA SER A 42 -2.982 0.810 63.844 1.00 32.10 H new ATOM 0 HB2 SER A 42 -3.634 -0.079 66.010 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.291 1.627 66.218 1.00 2.01 H new ATOM 0 HG SER A 42 -5.407 2.067 66.484 1.00 23.11 H new ATOM 680 N ALA A 43 -6.234 0.779 63.455 1.00 65.21 N ATOM 681 CA ALA A 43 -7.280 0.006 62.818 1.00 63.33 C ATOM 682 C ALA A 43 -6.900 -0.278 61.365 1.00 54.34 C ATOM 683 O ALA A 43 -7.084 -1.391 60.865 1.00 22.33 O ATOM 684 CB ALA A 43 -8.585 0.802 62.840 1.00 1.04 C ATOM 0 H ALA A 43 -6.498 1.718 63.753 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.407 -0.934 63.355 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.373 0.222 62.361 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -8.865 1.012 63.872 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.448 1.740 62.303 1.00 1.04 H new ATOM 690 N ASN A 44 -6.348 0.739 60.696 1.00 0.42 N ATOM 691 CA ASN A 44 -5.929 0.575 59.310 1.00 64.12 C ATOM 692 C ASN A 44 -4.876 -0.518 59.186 1.00 64.33 C ATOM 693 O ASN A 44 -4.875 -1.297 58.234 1.00 73.11 O ATOM 694 CB ASN A 44 -5.347 1.893 58.791 1.00 33.42 C ATOM 695 CG ASN A 44 -6.394 3.004 58.838 1.00 41.31 C ATOM 696 OD1 ASN A 44 -6.040 4.200 59.231 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -7.565 2.771 58.536 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.185 1.667 61.087 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.800 0.291 58.720 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.483 2.176 59.392 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -4.995 1.762 57.768 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.837 1.837 58.230 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -8.263 3.512 58.592 1.00 54.12 H new ATOM 704 N LEU A 45 -3.980 -0.566 60.172 1.00 41.32 N ATOM 705 CA LEU A 45 -2.920 -1.565 60.189 1.00 63.54 C ATOM 706 C LEU A 45 -3.496 -2.965 60.290 1.00 61.15 C ATOM 707 O LEU A 45 -2.949 -3.919 59.735 1.00 54.24 O ATOM 708 CB LEU A 45 -1.975 -1.319 61.375 1.00 51.25 C ATOM 709 CG LEU A 45 -1.367 0.092 61.308 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.350 0.256 62.443 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.662 0.315 59.957 1.00 11.44 C ATOM 0 H LEU A 45 -3.970 0.075 60.966 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.364 -1.478 59.255 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.520 -1.440 62.311 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.179 -2.063 61.371 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.167 0.825 61.411 1.00 25.51 H new ATOM 0 HD11 LEU A 45 0.085 1.255 62.401 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -0.850 0.118 63.402 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.439 -0.488 62.335 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.238 1.319 59.929 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.135 -0.419 59.837 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.383 0.203 59.147 1.00 11.44 H new ATOM 723 N LEU A 46 -4.583 -3.085 61.041 1.00 71.41 N ATOM 724 CA LEU A 46 -5.200 -4.382 61.250 1.00 61.10 C ATOM 725 C LEU A 46 -5.607 -5.013 59.928 1.00 31.50 C ATOM 726 O LEU A 46 -5.431 -6.216 59.729 1.00 54.02 O ATOM 727 CB LEU A 46 -6.438 -4.172 62.135 1.00 60.53 C ATOM 728 CG LEU A 46 -7.029 -5.524 62.621 1.00 44.45 C ATOM 729 CD1 LEU A 46 -7.801 -5.310 63.934 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.002 -6.120 61.577 1.00 0.20 C ATOM 0 H LEU A 46 -5.049 -2.308 61.509 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.490 -5.056 61.729 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.171 -3.560 62.997 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.196 -3.622 61.577 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.199 -6.214 62.769 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -8.214 -6.260 64.272 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.125 -4.917 64.694 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -8.612 -4.600 63.768 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.398 -7.066 61.947 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.824 -5.424 61.406 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.471 -6.291 60.641 1.00 0.20 H new ATOM 742 N ALA A 47 -6.132 -4.204 59.012 1.00 34.35 N ATOM 743 CA ALA A 47 -6.536 -4.736 57.717 1.00 53.05 C ATOM 744 C ALA A 47 -5.344 -5.246 56.910 1.00 12.35 C ATOM 745 O ALA A 47 -5.434 -6.269 56.232 1.00 23.24 O ATOM 746 CB ALA A 47 -7.261 -3.652 56.919 1.00 33.42 C ATOM 0 H ALA A 47 -6.284 -3.203 59.137 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.201 -5.580 57.901 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.562 -4.053 55.951 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.145 -3.326 57.467 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.594 -2.803 56.769 1.00 33.42 H new ATOM 752 N GLU A 48 -4.233 -4.513 56.972 1.00 4.11 N ATOM 753 CA GLU A 48 -3.038 -4.890 56.227 1.00 71.31 C ATOM 754 C GLU A 48 -2.440 -6.210 56.701 1.00 53.14 C ATOM 755 O GLU A 48 -1.878 -6.964 55.907 1.00 1.34 O ATOM 756 CB GLU A 48 -1.979 -3.786 56.363 1.00 1.10 C ATOM 757 CG GLU A 48 -2.460 -2.488 55.696 1.00 43.35 C ATOM 758 CD GLU A 48 -2.680 -2.690 54.198 1.00 0.13 C ATOM 759 OE1 GLU A 48 -2.168 -3.661 53.664 1.00 1.25 O ATOM 760 OE2 GLU A 48 -3.358 -1.867 53.604 1.00 22.11 O ATOM 0 H GLU A 48 -4.138 -3.662 57.526 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.337 -5.018 55.187 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.770 -3.603 57.417 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.045 -4.112 55.905 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -3.388 -2.158 56.162 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -1.725 -1.699 55.856 1.00 43.35 H new ATOM 767 N ALA A 49 -2.515 -6.466 58.003 1.00 33.23 N ATOM 768 CA ALA A 49 -1.919 -7.678 58.547 1.00 2.00 C ATOM 769 C ALA A 49 -2.571 -8.955 58.030 1.00 71.01 C ATOM 770 O ALA A 49 -1.880 -9.940 57.766 1.00 35.52 O ATOM 771 CB ALA A 49 -2.014 -7.652 60.073 1.00 23.43 C ATOM 0 H ALA A 49 -2.973 -5.864 58.688 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.880 -7.691 58.218 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.568 -8.559 60.481 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.481 -6.782 60.456 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -3.061 -7.597 60.371 1.00 23.43 H new ATOM 777 N LYS A 50 -3.892 -8.957 57.895 1.00 4.25 N ATOM 778 CA LYS A 50 -4.564 -10.160 57.421 1.00 23.31 C ATOM 779 C LYS A 50 -4.087 -10.557 56.027 1.00 72.12 C ATOM 780 O LYS A 50 -3.878 -11.737 55.745 1.00 75.31 O ATOM 781 CB LYS A 50 -6.081 -9.937 57.411 1.00 25.20 C ATOM 782 CG LYS A 50 -6.797 -11.244 57.057 1.00 15.54 C ATOM 783 CD LYS A 50 -8.306 -10.999 56.992 1.00 73.13 C ATOM 784 CE LYS A 50 -9.031 -12.332 56.800 1.00 33.33 C ATOM 785 NZ LYS A 50 -8.746 -13.223 57.961 1.00 30.21 N ATOM 0 H LYS A 50 -4.503 -8.166 58.100 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.317 -10.974 58.102 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.412 -9.584 58.388 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.339 -9.163 56.688 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.437 -11.620 56.099 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.574 -12.007 57.803 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.647 -10.516 57.908 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.540 -10.323 56.169 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -10.104 -12.165 56.711 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.704 -12.806 55.875 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -9.517 -13.913 58.067 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -7.850 -13.727 57.800 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -8.671 -12.652 58.827 1.00 30.21 H new ATOM 799 N LYS A 51 -3.927 -9.565 55.153 1.00 23.43 N ATOM 800 CA LYS A 51 -3.486 -9.834 53.787 1.00 54.50 C ATOM 801 C LYS A 51 -2.109 -10.487 53.734 1.00 75.32 C ATOM 802 O LYS A 51 -1.858 -11.364 52.907 1.00 61.01 O ATOM 803 CB LYS A 51 -3.466 -8.528 52.990 1.00 24.15 C ATOM 804 CG LYS A 51 -4.892 -7.984 52.871 1.00 5.50 C ATOM 805 CD LYS A 51 -4.899 -6.742 51.978 1.00 53.11 C ATOM 806 CE LYS A 51 -6.303 -6.135 51.961 1.00 31.35 C ATOM 807 NZ LYS A 51 -6.269 -4.817 51.268 1.00 54.42 N ATOM 0 H LYS A 51 -4.094 -8.581 55.363 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.194 -10.537 53.349 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -2.826 -7.797 53.484 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -3.047 -8.700 51.999 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -5.549 -8.747 52.453 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -5.280 -7.735 53.859 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -4.180 -6.011 52.347 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -4.593 -7.007 50.966 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -6.995 -6.807 51.453 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -6.669 -6.012 52.980 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -7.224 -4.406 51.257 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -5.622 -4.177 51.771 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -5.937 -4.947 50.291 1.00 54.42 H new ATOM 821 N LEU A 52 -1.215 -10.045 54.613 1.00 14.24 N ATOM 822 CA LEU A 52 0.140 -10.585 54.645 1.00 55.12 C ATOM 823 C LEU A 52 0.133 -12.081 54.933 1.00 73.34 C ATOM 824 O LEU A 52 0.948 -12.831 54.395 1.00 73.02 O ATOM 825 CB LEU A 52 0.972 -9.838 55.700 1.00 71.21 C ATOM 826 CG LEU A 52 2.443 -10.310 55.680 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.146 -9.818 54.400 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.177 -9.734 56.903 1.00 45.20 C ATOM 0 H LEU A 52 -1.402 -9.321 55.307 1.00 14.24 H new ATOM 0 HA LEU A 52 0.591 -10.440 53.663 1.00 55.12 H new ATOM 0 HB2 LEU A 52 0.928 -8.765 55.511 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.546 -10.005 56.689 1.00 71.21 H new ATOM 0 HG LEU A 52 2.463 -11.400 55.705 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.182 -10.158 54.400 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.632 -10.219 53.526 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.122 -8.729 54.367 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.216 -10.065 56.893 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.142 -8.645 56.869 1.00 45.20 H new ATOM 0 HD23 LEU A 52 2.694 -10.084 57.815 1.00 45.20 H new ATOM 840 N ASN A 53 -0.768 -12.503 55.812 1.00 30.55 N ATOM 841 CA ASN A 53 -0.839 -13.906 56.193 1.00 12.22 C ATOM 842 C ASN A 53 -1.030 -14.824 54.991 1.00 20.35 C ATOM 843 O ASN A 53 -0.446 -15.908 54.937 1.00 22.15 O ATOM 844 CB ASN A 53 -2.000 -14.103 57.171 1.00 4.55 C ATOM 845 CG ASN A 53 -1.991 -15.523 57.725 1.00 21.40 C ATOM 846 OD1 ASN A 53 -1.119 -15.852 58.639 1.00 11.02 O flip ATOM 847 ND2 ASN A 53 -2.805 -16.354 57.322 1.00 12.51 N flip ATOM 0 H ASN A 53 -1.452 -11.900 56.269 1.00 30.55 H new ATOM 0 HA ASN A 53 0.110 -14.171 56.660 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.921 -13.386 57.988 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.946 -13.908 56.666 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -3.486 -16.096 56.608 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -2.798 -17.300 57.702 1.00 12.51 H new ATOM 854 N ASP A 54 -1.857 -14.404 54.037 1.00 50.01 N ATOM 855 CA ASP A 54 -2.101 -15.230 52.862 1.00 62.34 C ATOM 856 C ASP A 54 -0.819 -15.518 52.083 1.00 11.11 C ATOM 857 O ASP A 54 -0.627 -16.622 51.584 1.00 73.25 O ATOM 858 CB ASP A 54 -3.106 -14.534 51.940 1.00 11.40 C ATOM 859 CG ASP A 54 -3.517 -15.473 50.810 1.00 5.23 C ATOM 860 OD1 ASP A 54 -4.408 -16.278 51.027 1.00 44.54 O ATOM 861 OD2 ASP A 54 -2.935 -15.372 49.741 1.00 12.01 O ATOM 0 H ASP A 54 -2.359 -13.516 54.053 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.501 -16.182 53.211 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -3.985 -14.231 52.509 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -2.665 -13.627 51.527 1.00 11.40 H new ATOM 866 N ALA A 55 0.048 -14.513 51.964 1.00 63.33 N ATOM 867 CA ALA A 55 1.299 -14.682 51.221 1.00 75.40 C ATOM 868 C ALA A 55 2.259 -15.673 51.878 1.00 54.24 C ATOM 869 O ALA A 55 2.961 -16.418 51.194 1.00 42.04 O ATOM 870 CB ALA A 55 1.994 -13.329 51.077 1.00 14.55 C ATOM 0 H ALA A 55 -0.088 -13.585 52.366 1.00 63.33 H new ATOM 0 HA ALA A 55 1.034 -15.090 50.246 1.00 75.40 H new ATOM 0 HB1 ALA A 55 2.925 -13.455 50.524 1.00 14.55 H new ATOM 0 HB2 ALA A 55 1.342 -12.641 50.539 1.00 14.55 H new ATOM 0 HB3 ALA A 55 2.211 -12.924 52.066 1.00 14.55 H new ATOM 876 N GLN A 56 2.310 -15.654 53.204 1.00 13.12 N ATOM 877 CA GLN A 56 3.219 -16.529 53.941 1.00 70.45 C ATOM 878 C GLN A 56 2.957 -18.000 53.642 1.00 74.21 C ATOM 879 O GLN A 56 3.886 -18.806 53.586 1.00 61.33 O ATOM 880 CB GLN A 56 3.084 -16.276 55.441 1.00 75.40 C ATOM 881 CG GLN A 56 4.197 -17.013 56.198 1.00 42.42 C ATOM 882 CD GLN A 56 5.534 -16.321 55.954 1.00 1.22 C ATOM 883 OE1 GLN A 56 5.715 -15.166 56.337 1.00 75.44 O ATOM 884 NE2 GLN A 56 6.487 -16.964 55.335 1.00 25.51 N ATOM 0 H GLN A 56 1.737 -15.047 53.790 1.00 13.12 H new ATOM 0 HA GLN A 56 4.234 -16.298 53.617 1.00 70.45 H new ATOM 0 HB2 GLN A 56 3.140 -15.207 55.645 1.00 75.40 H new ATOM 0 HB3 GLN A 56 2.109 -16.616 55.789 1.00 75.40 H new ATOM 0 HG2 GLN A 56 3.975 -17.029 57.265 1.00 42.42 H new ATOM 0 HG3 GLN A 56 4.249 -18.050 55.868 1.00 42.42 H new ATOM 0 HE21 GLN A 56 6.334 -17.922 55.019 1.00 25.51 H new ATOM 0 HE22 GLN A 56 7.384 -16.509 55.168 1.00 25.51 H new ATOM 893 N ALA A 57 1.682 -18.352 53.486 1.00 41.45 N ATOM 894 CA ALA A 57 1.291 -19.744 53.233 1.00 3.34 C ATOM 895 C ALA A 57 0.502 -19.853 51.923 1.00 45.42 C ATOM 896 O ALA A 57 -0.007 -18.861 51.411 1.00 70.24 O ATOM 897 CB ALA A 57 0.435 -20.231 54.431 1.00 15.43 C ATOM 0 H ALA A 57 0.901 -17.697 53.530 1.00 41.45 H new ATOM 0 HA ALA A 57 2.179 -20.369 53.133 1.00 3.34 H new ATOM 0 HB1 ALA A 57 0.132 -21.265 54.265 1.00 15.43 H new ATOM 0 HB2 ALA A 57 1.022 -20.167 55.347 1.00 15.43 H new ATOM 0 HB3 ALA A 57 -0.452 -19.604 54.524 1.00 15.43 H new ATOM 903 N PRO A 58 0.385 -21.039 51.387 1.00 72.22 N ATOM 904 CA PRO A 58 -0.371 -21.278 50.121 1.00 5.45 C ATOM 905 C PRO A 58 -1.822 -20.802 50.235 1.00 32.31 C ATOM 906 O PRO A 58 -2.467 -20.505 49.229 1.00 74.14 O ATOM 907 CB PRO A 58 -0.279 -22.807 49.911 1.00 52.14 C ATOM 908 CG PRO A 58 0.124 -23.365 51.244 1.00 51.21 C ATOM 909 CD PRO A 58 0.961 -22.282 51.918 1.00 1.22 C ATOM 0 HA PRO A 58 0.039 -20.722 49.278 1.00 5.45 H new ATOM 0 HB2 PRO A 58 -1.235 -23.218 49.585 1.00 52.14 H new ATOM 0 HB3 PRO A 58 0.453 -23.055 49.143 1.00 52.14 H new ATOM 0 HG2 PRO A 58 -0.752 -23.612 51.845 1.00 51.21 H new ATOM 0 HG3 PRO A 58 0.698 -24.284 51.125 1.00 51.21 H new ATOM 0 HD2 PRO A 58 0.884 -22.330 53.004 1.00 1.22 H new ATOM 0 HD3 PRO A 58 2.018 -22.375 51.669 1.00 1.22 H new ATOM 917 N LYS A 59 -2.323 -20.728 51.464 1.00 51.24 N ATOM 918 CA LYS A 59 -3.694 -20.282 51.693 1.00 3.44 C ATOM 919 C LYS A 59 -3.952 -18.981 50.938 1.00 22.42 C ATOM 920 O LYS A 59 -5.071 -18.791 50.490 1.00 61.53 O ATOM 921 CB LYS A 59 -3.926 -20.069 53.201 1.00 35.24 C ATOM 922 CG LYS A 59 -5.393 -19.704 53.510 1.00 25.14 C ATOM 923 CD LYS A 59 -6.303 -20.938 53.413 1.00 31.13 C ATOM 924 CE LYS A 59 -7.725 -20.555 53.829 1.00 53.14 C ATOM 925 NZ LYS A 59 -8.364 -19.759 52.741 1.00 14.35 N ATOM 926 OXT LYS A 59 -3.026 -18.197 50.817 1.00 61.53 O ATOM 0 H LYS A 59 -1.806 -20.969 52.310 1.00 51.24 H new ATOM 0 HA LYS A 59 -4.383 -21.044 51.329 1.00 3.44 H new ATOM 0 HB2 LYS A 59 -3.656 -20.976 53.742 1.00 35.24 H new ATOM 0 HB3 LYS A 59 -3.271 -19.276 53.561 1.00 35.24 H new ATOM 0 HG2 LYS A 59 -5.461 -19.276 54.510 1.00 25.14 H new ATOM 0 HG3 LYS A 59 -5.736 -18.940 52.812 1.00 25.14 H new ATOM 0 HD2 LYS A 59 -6.302 -21.325 52.394 1.00 31.13 H new ATOM 0 HD3 LYS A 59 -5.926 -21.733 54.056 1.00 31.13 H new ATOM 0 HE2 LYS A 59 -8.311 -21.452 54.030 1.00 53.14 H new ATOM 0 HE3 LYS A 59 -7.702 -19.976 54.752 1.00 53.14 H new ATOM 0 HZ1 LYS A 59 -9.374 -19.629 52.953 1.00 14.35 H new ATOM 0 HZ2 LYS A 59 -7.902 -18.830 52.673 1.00 14.35 H new ATOM 0 HZ3 LYS A 59 -8.263 -20.263 51.837 1.00 14.35 H new TER 940 LYS A 59