USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=8 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 10 GLN : amide:sc= -0.172 X(o=-0.7,f=-0.51) USER MOD Set 1.2: A 42 SER OG : rot 90:sc= -0.533 USER MOD Set 2.1: A 29 ASN : amide:sc= -0.291 X(o=-0.25,f=-0.24) USER MOD Set 2.2: A 33 GLN : amide:sc= 0.0399 X(o=-0.25,f=-0.24) USER MOD Set 3.1: A 22 ASN : amide:sc= -4.47! C(o=-5.6!,f=-4.4!) USER MOD Set 3.2: A 53 ASN : amide:sc= -1.15 K(o=-5.6,f=-4.4) USER MOD Single : A 1 ASP N :NH3+ -177:sc= -0.138 (180deg=-0.201) USER MOD Single : A 4 ASN : amide:sc= -1.45! C(o=-1.4!,f=-8.2!) USER MOD Single : A 5 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.178) USER MOD Single : A 7 ASN : amide:sc= -3.57! K(o=-3.6!,f=-0.15) USER MOD Single : A 8 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00469) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.0073) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -7.4! C(o=-7.4!,f=-0.95!) USER MOD Single : A 27 GLN : amide:sc= -0.1 K(o=-0.1,f=-0.86) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -165:sc= -0.211 (180deg=-0.924) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -2.85! C(o=-2.9!,f=-4.7!) USER MOD Single : A 44 ASN : amide:sc= -2.52 K(o=-2.5,f=-0.49) USER MOD Single : A 50 LYS NZ :NH3+ 156:sc= -0.18 (180deg=-1.08) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -3.03! C(o=-3!,f=-7.6!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.659 12.062 68.802 1.00 4.00 N ATOM 2 CA ASP A 1 -1.003 10.793 69.225 1.00 0.02 C ATOM 3 C ASP A 1 -0.394 10.962 70.613 1.00 22.23 C ATOM 4 O ASP A 1 -0.067 9.981 71.281 1.00 11.23 O ATOM 5 CB ASP A 1 0.076 10.415 68.203 1.00 4.31 C ATOM 6 CG ASP A 1 1.192 11.461 68.182 1.00 21.31 C ATOM 7 OD1 ASP A 1 1.240 12.275 69.087 1.00 62.33 O ATOM 8 OD2 ASP A 1 1.978 11.434 67.249 1.00 55.03 O ATOM 0 H1 ASP A 1 -2.116 11.925 67.878 1.00 4.00 H new ATOM 0 H2 ASP A 1 -2.375 12.334 69.505 1.00 4.00 H new ATOM 0 H3 ASP A 1 -0.944 12.814 68.727 1.00 4.00 H new ATOM 0 HA ASP A 1 -1.743 9.994 69.270 1.00 0.02 H new ATOM 0 HB2 ASP A 1 0.491 9.438 68.450 1.00 4.31 H new ATOM 0 HB3 ASP A 1 -0.369 10.331 67.211 1.00 4.31 H new ATOM 15 N VAL A 2 -0.247 12.211 71.043 1.00 72.12 N ATOM 16 CA VAL A 2 0.321 12.493 72.356 1.00 65.50 C ATOM 17 C VAL A 2 -0.649 12.076 73.456 1.00 40.21 C ATOM 18 O VAL A 2 -0.236 11.714 74.558 1.00 54.31 O ATOM 19 CB VAL A 2 0.625 13.986 72.482 1.00 42.24 C ATOM 20 CG1 VAL A 2 1.529 14.422 71.328 1.00 71.33 C ATOM 21 CG2 VAL A 2 -0.684 14.777 72.430 1.00 32.35 C ATOM 0 H VAL A 2 -0.511 13.037 70.507 1.00 72.12 H new ATOM 0 HA VAL A 2 1.244 11.924 72.464 1.00 65.50 H new ATOM 0 HB VAL A 2 1.129 14.176 73.430 1.00 42.24 H new ATOM 0 HG11 VAL A 2 1.746 15.486 71.418 1.00 71.33 H new ATOM 0 HG12 VAL A 2 2.461 13.858 71.363 1.00 71.33 H new ATOM 0 HG13 VAL A 2 1.025 14.233 70.380 1.00 71.33 H new ATOM 0 HG21 VAL A 2 -0.469 15.842 72.520 1.00 32.35 H new ATOM 0 HG22 VAL A 2 -1.187 14.587 71.482 1.00 32.35 H new ATOM 0 HG23 VAL A 2 -1.330 14.467 73.252 1.00 32.35 H new ATOM 31 N ASP A 3 -1.940 12.122 73.145 1.00 64.54 N ATOM 32 CA ASP A 3 -2.964 11.739 74.109 1.00 51.40 C ATOM 33 C ASP A 3 -2.903 10.252 74.386 1.00 55.22 C ATOM 34 O ASP A 3 -2.658 9.435 73.501 1.00 31.52 O ATOM 35 CB ASP A 3 -4.351 12.111 73.582 1.00 2.12 C ATOM 36 CG ASP A 3 -4.486 13.627 73.489 1.00 2.21 C ATOM 37 OD1 ASP A 3 -3.644 14.313 74.046 1.00 31.33 O ATOM 38 OD2 ASP A 3 -5.430 14.081 72.864 1.00 53.33 O ATOM 0 H ASP A 3 -2.300 12.419 72.238 1.00 64.54 H new ATOM 0 HA ASP A 3 -2.779 12.277 75.039 1.00 51.40 H new ATOM 0 HB2 ASP A 3 -4.508 11.663 72.601 1.00 2.12 H new ATOM 0 HB3 ASP A 3 -5.119 11.709 74.242 1.00 2.12 H new ATOM 43 N ASN A 4 -3.130 9.935 75.641 1.00 21.22 N ATOM 44 CA ASN A 4 -3.117 8.570 76.125 1.00 74.53 C ATOM 45 C ASN A 4 -4.484 7.910 75.964 1.00 2.31 C ATOM 46 O ASN A 4 -4.701 6.787 76.422 1.00 73.04 O ATOM 47 CB ASN A 4 -2.698 8.642 77.587 1.00 35.42 C ATOM 48 CG ASN A 4 -3.833 9.247 78.402 1.00 15.25 C ATOM 49 OD1 ASN A 4 -4.838 9.685 77.841 1.00 73.42 O ATOM 50 ND2 ASN A 4 -3.694 9.389 79.678 1.00 41.51 N ATOM 0 H ASN A 4 -3.331 10.625 76.364 1.00 21.22 H new ATOM 0 HA ASN A 4 -2.423 7.956 75.551 1.00 74.53 H new ATOM 0 HB2 ASN A 4 -2.458 7.646 77.959 1.00 35.42 H new ATOM 0 HB3 ASN A 4 -1.797 9.247 77.691 1.00 35.42 H new ATOM 0 HD21 ASN A 4 -4.416 9.863 80.220 1.00 41.51 H new ATOM 0 HD22 ASN A 4 -2.862 9.027 80.144 1.00 41.51 H new ATOM 57 N LYS A 5 -5.398 8.613 75.303 1.00 24.34 N ATOM 58 CA LYS A 5 -6.739 8.087 75.075 1.00 63.52 C ATOM 59 C LYS A 5 -6.694 7.033 73.972 1.00 65.42 C ATOM 60 O LYS A 5 -6.045 7.229 72.945 1.00 22.02 O ATOM 61 CB LYS A 5 -7.681 9.226 74.679 1.00 32.14 C ATOM 62 CG LYS A 5 -9.126 8.720 74.657 1.00 62.41 C ATOM 63 CD LYS A 5 -10.050 9.851 74.200 1.00 65.43 C ATOM 64 CE LYS A 5 -11.510 9.411 74.341 1.00 5.34 C ATOM 65 NZ LYS A 5 -11.797 8.321 73.367 1.00 2.24 N ATOM 0 H LYS A 5 -5.236 9.543 74.918 1.00 24.34 H new ATOM 0 HA LYS A 5 -7.109 7.627 75.991 1.00 63.52 H new ATOM 0 HB2 LYS A 5 -7.586 10.051 75.385 1.00 32.14 H new ATOM 0 HB3 LYS A 5 -7.406 9.613 73.698 1.00 32.14 H new ATOM 0 HG2 LYS A 5 -9.215 7.868 73.984 1.00 62.41 H new ATOM 0 HG3 LYS A 5 -9.418 8.375 75.649 1.00 62.41 H new ATOM 0 HD2 LYS A 5 -9.870 10.745 74.797 1.00 65.43 H new ATOM 0 HD3 LYS A 5 -9.837 10.112 73.163 1.00 65.43 H new ATOM 0 HE2 LYS A 5 -11.700 9.065 75.357 1.00 5.34 H new ATOM 0 HE3 LYS A 5 -12.175 10.256 74.163 1.00 5.34 H new ATOM 0 HZ1 LYS A 5 -12.822 8.150 73.329 1.00 2.24 H new ATOM 0 HZ2 LYS A 5 -11.457 8.600 72.424 1.00 2.24 H new ATOM 0 HZ3 LYS A 5 -11.312 7.451 73.667 1.00 2.24 H new ATOM 79 N PHE A 6 -7.367 5.904 74.196 1.00 34.42 N ATOM 80 CA PHE A 6 -7.377 4.809 73.218 1.00 65.23 C ATOM 81 C PHE A 6 -8.787 4.263 73.022 1.00 31.13 C ATOM 82 O PHE A 6 -9.680 4.509 73.832 1.00 43.25 O ATOM 83 CB PHE A 6 -6.461 3.681 73.697 1.00 73.01 C ATOM 84 CG PHE A 6 -7.022 3.083 74.964 1.00 30.30 C ATOM 85 CD1 PHE A 6 -6.736 3.672 76.201 1.00 1.34 C ATOM 86 CD2 PHE A 6 -7.831 1.943 74.900 1.00 30.30 C ATOM 87 CE1 PHE A 6 -7.259 3.119 77.377 1.00 5.13 C ATOM 88 CE2 PHE A 6 -8.354 1.390 76.076 1.00 32.22 C ATOM 89 CZ PHE A 6 -8.068 1.978 77.313 1.00 14.35 C ATOM 0 H PHE A 6 -7.910 5.722 75.040 1.00 34.42 H new ATOM 0 HA PHE A 6 -7.020 5.200 72.266 1.00 65.23 H new ATOM 0 HB2 PHE A 6 -6.376 2.915 72.927 1.00 73.01 H new ATOM 0 HB3 PHE A 6 -5.457 4.065 73.877 1.00 73.01 H new ATOM 0 HD1 PHE A 6 -6.112 4.552 76.249 1.00 1.34 H new ATOM 0 HD2 PHE A 6 -8.052 1.490 73.945 1.00 30.30 H new ATOM 0 HE1 PHE A 6 -7.038 3.572 78.332 1.00 5.13 H new ATOM 0 HE2 PHE A 6 -8.978 0.510 76.028 1.00 32.22 H new ATOM 0 HZ PHE A 6 -8.472 1.551 78.219 1.00 14.35 H new ATOM 99 N ASN A 7 -8.977 3.518 71.932 1.00 24.33 N ATOM 100 CA ASN A 7 -10.280 2.931 71.611 1.00 2.44 C ATOM 101 C ASN A 7 -10.290 1.446 71.962 1.00 4.24 C ATOM 102 O ASN A 7 -9.316 0.729 71.718 1.00 63.22 O ATOM 103 CB ASN A 7 -10.570 3.103 70.119 1.00 1.34 C ATOM 104 CG ASN A 7 -10.694 4.584 69.780 1.00 61.41 C ATOM 105 OD1 ASN A 7 -10.951 4.940 68.630 1.00 31.24 O ATOM 106 ND2 ASN A 7 -10.523 5.476 70.718 1.00 44.11 N ATOM 0 H ASN A 7 -8.244 3.306 71.255 1.00 24.33 H new ATOM 0 HA ASN A 7 -11.048 3.440 72.194 1.00 2.44 H new ATOM 0 HB2 ASN A 7 -9.771 2.652 69.530 1.00 1.34 H new ATOM 0 HB3 ASN A 7 -11.491 2.583 69.857 1.00 1.34 H new ATOM 0 HD21 ASN A 7 -10.602 6.469 70.498 1.00 44.11 H new ATOM 0 HD22 ASN A 7 -10.310 5.180 71.671 1.00 44.11 H new ATOM 113 N LYS A 8 -11.391 0.994 72.547 1.00 61.30 N ATOM 114 CA LYS A 8 -11.506 -0.402 72.941 1.00 61.55 C ATOM 115 C LYS A 8 -11.312 -1.313 71.736 1.00 72.40 C ATOM 116 O LYS A 8 -10.696 -2.374 71.846 1.00 42.23 O ATOM 117 CB LYS A 8 -12.888 -0.649 73.556 1.00 32.14 C ATOM 118 CG LYS A 8 -12.972 -2.079 74.096 1.00 14.23 C ATOM 119 CD LYS A 8 -14.376 -2.329 74.650 1.00 51.30 C ATOM 120 CE LYS A 8 -14.430 -3.703 75.324 1.00 52.51 C ATOM 121 NZ LYS A 8 -14.491 -4.765 74.280 1.00 71.20 N ATOM 0 H LYS A 8 -12.208 1.567 72.757 1.00 61.30 H new ATOM 0 HA LYS A 8 -10.733 -0.625 73.676 1.00 61.55 H new ATOM 0 HB2 LYS A 8 -13.070 0.064 74.360 1.00 32.14 H new ATOM 0 HB3 LYS A 8 -13.663 -0.488 72.806 1.00 32.14 H new ATOM 0 HG2 LYS A 8 -12.749 -2.793 73.303 1.00 14.23 H new ATOM 0 HG3 LYS A 8 -12.228 -2.229 74.878 1.00 14.23 H new ATOM 0 HD2 LYS A 8 -14.638 -1.551 75.367 1.00 51.30 H new ATOM 0 HD3 LYS A 8 -15.109 -2.280 73.845 1.00 51.30 H new ATOM 0 HE2 LYS A 8 -13.552 -3.846 75.953 1.00 52.51 H new ATOM 0 HE3 LYS A 8 -15.302 -3.767 75.975 1.00 52.51 H new ATOM 0 HZ1 LYS A 8 -14.562 -5.697 74.736 1.00 71.20 H new ATOM 0 HZ2 LYS A 8 -15.324 -4.611 73.676 1.00 71.20 H new ATOM 0 HZ3 LYS A 8 -13.630 -4.729 73.698 1.00 71.20 H new ATOM 135 N GLU A 9 -11.828 -0.899 70.584 1.00 72.23 N ATOM 136 CA GLU A 9 -11.685 -1.706 69.380 1.00 15.52 C ATOM 137 C GLU A 9 -10.212 -1.855 69.013 1.00 22.04 C ATOM 138 O GLU A 9 -9.794 -2.896 68.505 1.00 4.12 O ATOM 139 CB GLU A 9 -12.433 -1.050 68.214 1.00 2.22 C ATOM 140 CG GLU A 9 -13.943 -1.011 68.507 1.00 55.14 C ATOM 141 CD GLU A 9 -14.295 0.196 69.377 1.00 44.44 C ATOM 142 OE1 GLU A 9 -13.414 0.996 69.643 1.00 40.33 O ATOM 143 OE2 GLU A 9 -15.446 0.299 69.768 1.00 35.20 O ATOM 0 H GLU A 9 -12.340 -0.026 70.459 1.00 72.23 H new ATOM 0 HA GLU A 9 -12.108 -2.692 69.575 1.00 15.52 H new ATOM 0 HB2 GLU A 9 -12.059 -0.038 68.056 1.00 2.22 H new ATOM 0 HB3 GLU A 9 -12.248 -1.606 67.295 1.00 2.22 H new ATOM 0 HG2 GLU A 9 -14.499 -0.965 67.571 1.00 55.14 H new ATOM 0 HG3 GLU A 9 -14.244 -1.929 69.011 1.00 55.14 H new ATOM 150 N GLN A 10 -9.428 -0.810 69.271 1.00 44.42 N ATOM 151 CA GLN A 10 -8.005 -0.850 68.955 1.00 55.14 C ATOM 152 C GLN A 10 -7.321 -2.008 69.667 1.00 44.55 C ATOM 153 O GLN A 10 -6.442 -2.666 69.104 1.00 74.40 O ATOM 154 CB GLN A 10 -7.343 0.466 69.373 1.00 42.31 C ATOM 155 CG GLN A 10 -5.897 0.504 68.871 1.00 54.11 C ATOM 156 CD GLN A 10 -5.202 1.759 69.384 1.00 24.14 C ATOM 157 OE1 GLN A 10 -5.055 1.938 70.593 1.00 71.44 O ATOM 158 NE2 GLN A 10 -4.766 2.645 68.532 1.00 70.02 N ATOM 0 H GLN A 10 -9.749 0.062 69.692 1.00 44.42 H new ATOM 0 HA GLN A 10 -7.899 -0.991 67.879 1.00 55.14 H new ATOM 0 HB2 GLN A 10 -7.901 1.309 68.966 1.00 42.31 H new ATOM 0 HB3 GLN A 10 -7.363 0.565 70.458 1.00 42.31 H new ATOM 0 HG2 GLN A 10 -5.362 -0.383 69.210 1.00 54.11 H new ATOM 0 HG3 GLN A 10 -5.881 0.489 67.781 1.00 54.11 H new ATOM 0 HE21 GLN A 10 -4.889 2.494 67.531 1.00 70.02 H new ATOM 0 HE22 GLN A 10 -4.302 3.489 68.867 1.00 70.02 H new ATOM 167 N GLN A 11 -7.720 -2.258 70.909 1.00 23.31 N ATOM 168 CA GLN A 11 -7.118 -3.345 71.669 1.00 35.21 C ATOM 169 C GLN A 11 -7.288 -4.667 70.928 1.00 31.32 C ATOM 170 O GLN A 11 -6.380 -5.502 70.904 1.00 14.42 O ATOM 171 CB GLN A 11 -7.773 -3.436 73.050 1.00 43.44 C ATOM 172 CG GLN A 11 -7.011 -4.437 73.920 1.00 25.43 C ATOM 173 CD GLN A 11 -7.734 -4.626 75.249 1.00 5.02 C ATOM 174 OE1 GLN A 11 -8.881 -5.072 75.274 1.00 45.33 O ATOM 175 NE2 GLN A 11 -7.129 -4.307 76.361 1.00 62.12 N ATOM 0 H GLN A 11 -8.443 -1.734 71.402 1.00 23.31 H new ATOM 0 HA GLN A 11 -6.053 -3.144 71.787 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.777 -2.455 73.526 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.813 -3.746 72.950 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.928 -5.393 73.402 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.996 -4.080 74.096 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -6.179 -3.938 76.337 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -7.607 -4.427 77.254 1.00 62.12 H new ATOM 184 N ASN A 12 -8.453 -4.844 70.312 1.00 13.41 N ATOM 185 CA ASN A 12 -8.728 -6.062 69.561 1.00 72.10 C ATOM 186 C ASN A 12 -7.683 -6.274 68.472 1.00 64.04 C ATOM 187 O ASN A 12 -7.282 -7.405 68.189 1.00 71.12 O ATOM 188 CB ASN A 12 -10.116 -5.988 68.926 1.00 65.50 C ATOM 189 CG ASN A 12 -10.524 -7.366 68.418 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.685 -8.297 69.207 1.00 30.24 O ATOM 191 ND2 ASN A 12 -10.692 -7.558 67.138 1.00 22.34 N ATOM 0 H ASN A 12 -9.215 -4.166 70.318 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.690 -6.902 70.254 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.842 -5.630 69.656 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -10.112 -5.273 68.103 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -10.957 -8.480 66.791 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -10.558 -6.786 66.485 1.00 22.34 H new ATOM 198 N ALA A 13 -7.255 -5.177 67.851 1.00 31.21 N ATOM 199 CA ALA A 13 -6.274 -5.266 66.781 1.00 71.52 C ATOM 200 C ALA A 13 -4.966 -5.848 67.297 1.00 24.53 C ATOM 201 O ALA A 13 -4.295 -6.609 66.596 1.00 54.55 O ATOM 202 CB ALA A 13 -6.020 -3.869 66.196 1.00 63.24 C ATOM 0 H ALA A 13 -7.569 -4.231 68.068 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.666 -5.924 66.005 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.285 -3.938 65.394 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.952 -3.466 65.800 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.643 -3.210 66.978 1.00 63.24 H new ATOM 208 N PHE A 14 -4.610 -5.497 68.526 1.00 65.22 N ATOM 209 CA PHE A 14 -3.380 -6.011 69.104 1.00 35.44 C ATOM 210 C PHE A 14 -3.352 -7.520 69.174 1.00 4.41 C ATOM 211 O PHE A 14 -2.343 -8.142 68.864 1.00 71.43 O ATOM 212 CB PHE A 14 -3.237 -5.507 70.540 1.00 55.01 C ATOM 213 CG PHE A 14 -1.916 -5.976 71.106 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.757 -5.214 70.923 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.858 -7.185 71.830 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.461 -5.655 71.459 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.641 -7.620 72.363 1.00 42.42 C ATOM 218 CZ PHE A 14 0.519 -6.857 72.177 1.00 2.31 C ATOM 0 H PHE A 14 -5.144 -4.872 69.129 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.573 -5.665 68.458 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -3.289 -4.418 70.562 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -4.060 -5.878 71.151 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.801 -4.288 70.370 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.752 -7.774 71.972 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.356 -5.067 71.318 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.595 -8.545 72.919 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.459 -7.195 72.587 1.00 2.31 H new ATOM 228 N TRP A 15 -4.437 -8.102 69.644 1.00 12.23 N ATOM 229 CA TRP A 15 -4.462 -9.538 69.814 1.00 25.15 C ATOM 230 C TRP A 15 -4.209 -10.274 68.502 1.00 25.25 C ATOM 231 O TRP A 15 -3.538 -11.307 68.481 1.00 74.33 O ATOM 232 CB TRP A 15 -5.793 -9.994 70.404 1.00 34.13 C ATOM 233 CG TRP A 15 -5.625 -11.402 70.857 1.00 51.05 C ATOM 234 CD1 TRP A 15 -5.192 -11.732 72.089 1.00 42.54 C ATOM 235 CD2 TRP A 15 -5.823 -12.655 70.139 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.106 -13.096 72.184 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.494 -13.721 71.013 1.00 34.20 C ATOM 238 CE3 TRP A 15 -6.253 -12.974 68.837 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -5.589 -15.053 70.610 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -6.351 -14.316 68.430 1.00 73.32 C ATOM 241 CH2 TRP A 15 -6.020 -15.352 69.315 1.00 14.45 C ATOM 0 H TRP A 15 -5.293 -7.616 69.909 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.656 -9.785 70.505 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.081 -9.355 71.239 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -6.586 -9.923 69.660 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -4.951 -11.033 72.876 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -4.793 -13.591 73.019 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -6.509 -12.183 68.147 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -5.331 -15.848 71.294 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -6.683 -14.550 67.429 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -6.098 -16.381 68.996 1.00 14.45 H new ATOM 252 N GLU A 16 -4.787 -9.763 67.419 1.00 74.21 N ATOM 253 CA GLU A 16 -4.650 -10.418 66.121 1.00 41.10 C ATOM 254 C GLU A 16 -3.203 -10.464 65.639 1.00 51.32 C ATOM 255 O GLU A 16 -2.797 -11.428 64.989 1.00 41.00 O ATOM 256 CB GLU A 16 -5.500 -9.680 65.077 1.00 2.25 C ATOM 257 CG GLU A 16 -6.993 -9.793 65.416 1.00 70.52 C ATOM 258 CD GLU A 16 -7.452 -11.251 65.396 1.00 51.23 C ATOM 259 OE1 GLU A 16 -6.757 -12.067 64.811 1.00 3.24 O ATOM 260 OE2 GLU A 16 -8.504 -11.527 65.950 1.00 0.43 O ATOM 0 H GLU A 16 -5.347 -8.910 67.412 1.00 74.21 H new ATOM 0 HA GLU A 16 -4.994 -11.445 66.243 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.209 -8.630 65.040 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.314 -10.098 64.088 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.179 -9.363 66.400 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.577 -9.215 64.700 1.00 70.52 H new ATOM 267 N ILE A 17 -2.424 -9.428 65.937 1.00 1.12 N ATOM 268 CA ILE A 17 -1.037 -9.416 65.483 1.00 74.12 C ATOM 269 C ILE A 17 -0.276 -10.616 66.034 1.00 52.43 C ATOM 270 O ILE A 17 0.479 -11.269 65.314 1.00 71.24 O ATOM 271 CB ILE A 17 -0.345 -8.128 65.958 1.00 31.21 C ATOM 272 CG1 ILE A 17 -1.106 -6.875 65.481 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.086 -8.079 65.416 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.470 -6.976 63.997 1.00 11.10 C ATOM 0 H ILE A 17 -2.716 -8.611 66.473 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.036 -9.463 64.394 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.335 -8.136 67.048 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -2.013 -6.751 66.072 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.493 -5.989 65.648 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.572 -7.164 65.755 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.643 -8.943 65.780 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.063 -8.095 64.326 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -2.006 -6.077 63.692 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.560 -7.075 63.405 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.104 -7.848 63.836 1.00 11.10 H new ATOM 286 N LEU A 18 -0.477 -10.905 67.312 1.00 13.32 N ATOM 287 CA LEU A 18 0.199 -12.033 67.932 1.00 64.35 C ATOM 288 C LEU A 18 -0.218 -13.373 67.324 1.00 73.55 C ATOM 289 O LEU A 18 0.586 -14.302 67.235 1.00 1.11 O ATOM 290 CB LEU A 18 -0.045 -12.067 69.453 1.00 23.24 C ATOM 291 CG LEU A 18 0.625 -10.874 70.198 1.00 32.10 C ATOM 292 CD1 LEU A 18 2.073 -11.221 70.557 1.00 51.45 C ATOM 293 CD2 LEU A 18 0.625 -9.585 69.363 1.00 62.50 C ATOM 0 H LEU A 18 -1.095 -10.381 67.932 1.00 13.32 H new ATOM 0 HA LEU A 18 1.262 -11.888 67.738 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.118 -12.053 69.645 1.00 23.24 H new ATOM 0 HB3 LEU A 18 0.339 -13.004 69.857 1.00 23.24 H new ATOM 0 HG LEU A 18 0.036 -10.699 71.098 1.00 32.10 H new ATOM 0 HD11 LEU A 18 2.531 -10.379 71.077 1.00 51.45 H new ATOM 0 HD12 LEU A 18 2.087 -12.098 71.203 1.00 51.45 H new ATOM 0 HD13 LEU A 18 2.633 -11.432 69.646 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.103 -8.785 69.928 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.173 -9.752 68.436 1.00 62.50 H new ATOM 0 HD23 LEU A 18 -0.402 -9.302 69.131 1.00 62.50 H new ATOM 305 N HIS A 19 -1.492 -13.481 66.961 1.00 44.31 N ATOM 306 CA HIS A 19 -2.028 -14.731 66.427 1.00 21.24 C ATOM 307 C HIS A 19 -1.336 -15.233 65.154 1.00 30.12 C ATOM 308 O HIS A 19 -1.056 -16.416 65.049 1.00 12.43 O ATOM 309 CB HIS A 19 -3.519 -14.558 66.137 1.00 12.43 C ATOM 310 CG HIS A 19 -4.096 -15.872 65.685 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.184 -16.969 66.526 1.00 65.23 N ATOM 312 CD2 HIS A 19 -4.611 -16.281 64.479 1.00 34.10 C ATOM 313 CE1 HIS A 19 -4.734 -17.976 65.824 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.013 -17.610 64.570 1.00 31.43 N ATOM 0 H HIS A 19 -2.171 -12.723 67.026 1.00 44.31 H new ATOM 0 HA HIS A 19 -1.844 -15.483 67.194 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.036 -14.209 67.031 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.666 -13.800 65.368 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -4.692 -15.665 63.595 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -4.926 -18.960 66.225 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -5.431 -18.182 63.836 1.00 31.43 H new ATOM 323 N LEU A 20 -1.078 -14.333 64.203 1.00 53.41 N ATOM 324 CA LEU A 20 -0.470 -14.701 62.903 1.00 33.53 C ATOM 325 C LEU A 20 0.526 -15.870 63.012 1.00 54.01 C ATOM 326 O LEU A 20 1.725 -15.638 63.175 1.00 31.14 O ATOM 327 CB LEU A 20 0.285 -13.486 62.348 1.00 25.23 C ATOM 328 CG LEU A 20 -0.573 -12.219 62.439 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.188 -11.054 61.803 1.00 11.51 C ATOM 330 CD2 LEU A 20 -1.894 -12.426 61.692 1.00 14.15 C ATOM 0 H LEU A 20 -1.278 -13.338 64.300 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.283 -15.015 62.248 1.00 33.53 H new ATOM 0 HB2 LEU A 20 1.211 -13.343 62.905 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.562 -13.668 61.310 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.785 -12.001 63.486 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.416 -10.149 61.864 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.127 -10.900 62.334 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.395 -11.282 60.758 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.497 -11.521 61.762 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.689 -12.645 60.644 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.437 -13.259 62.138 1.00 14.15 H new ATOM 342 N PRO A 21 0.078 -17.126 62.948 1.00 5.43 N ATOM 343 CA PRO A 21 1.014 -18.287 63.092 1.00 4.55 C ATOM 344 C PRO A 21 1.977 -18.425 61.907 1.00 42.01 C ATOM 345 O PRO A 21 3.123 -18.850 62.055 1.00 40.55 O ATOM 346 CB PRO A 21 0.074 -19.497 63.207 1.00 51.03 C ATOM 347 CG PRO A 21 -1.154 -19.103 62.450 1.00 52.01 C ATOM 348 CD PRO A 21 -1.310 -17.586 62.640 1.00 10.12 C ATOM 0 HA PRO A 21 1.673 -18.176 63.953 1.00 4.55 H new ATOM 0 HB2 PRO A 21 0.529 -20.392 62.784 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.158 -19.719 64.248 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.057 -19.355 61.394 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.029 -19.634 62.825 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -1.701 -17.108 61.742 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -1.999 -17.352 63.451 1.00 10.12 H new ATOM 356 N ASN A 22 1.463 -18.081 60.731 1.00 21.44 N ATOM 357 CA ASN A 22 2.211 -18.171 59.478 1.00 1.13 C ATOM 358 C ASN A 22 3.498 -17.344 59.488 1.00 54.44 C ATOM 359 O ASN A 22 4.478 -17.708 58.840 1.00 64.32 O ATOM 360 CB ASN A 22 1.310 -17.747 58.311 1.00 64.41 C ATOM 361 CG ASN A 22 0.147 -18.726 58.180 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.207 -19.837 58.707 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.916 -18.378 57.506 1.00 41.12 N ATOM 0 H ASN A 22 0.512 -17.730 60.618 1.00 21.44 H new ATOM 0 HA ASN A 22 2.516 -19.210 59.356 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.932 -16.738 58.478 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.884 -17.723 57.385 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.698 -19.027 57.416 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.965 -17.457 57.070 1.00 41.12 H new ATOM 370 N LEU A 23 3.474 -16.206 60.179 1.00 72.44 N ATOM 371 CA LEU A 23 4.626 -15.296 60.211 1.00 24.15 C ATOM 372 C LEU A 23 5.586 -15.591 61.361 1.00 4.35 C ATOM 373 O LEU A 23 5.174 -15.987 62.452 1.00 20.33 O ATOM 374 CB LEU A 23 4.184 -13.824 60.298 1.00 62.31 C ATOM 375 CG LEU A 23 3.306 -13.369 59.100 1.00 5.24 C ATOM 376 CD1 LEU A 23 4.179 -13.109 57.838 1.00 2.41 C ATOM 377 CD2 LEU A 23 2.198 -14.379 58.777 1.00 50.21 C ATOM 0 H LEU A 23 2.673 -15.889 60.725 1.00 72.44 H new ATOM 0 HA LEU A 23 5.153 -15.467 59.273 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.628 -13.674 61.223 1.00 62.31 H new ATOM 0 HB3 LEU A 23 5.069 -13.190 60.351 1.00 62.31 H new ATOM 0 HG LEU A 23 2.826 -12.437 59.397 1.00 5.24 H new ATOM 0 HD11 LEU A 23 3.541 -12.792 57.013 1.00 2.41 H new ATOM 0 HD12 LEU A 23 4.908 -12.328 58.054 1.00 2.41 H new ATOM 0 HD13 LEU A 23 4.701 -14.025 57.561 1.00 2.41 H new ATOM 0 HD21 LEU A 23 1.611 -14.017 57.933 1.00 50.21 H new ATOM 0 HD22 LEU A 23 2.645 -15.340 58.523 1.00 50.21 H new ATOM 0 HD23 LEU A 23 1.550 -14.498 59.645 1.00 50.21 H new ATOM 389 N ASN A 24 6.883 -15.388 61.091 1.00 53.33 N ATOM 390 CA ASN A 24 7.920 -15.627 62.093 1.00 34.12 C ATOM 391 C ASN A 24 7.957 -14.486 63.108 1.00 21.20 C ATOM 392 O ASN A 24 7.288 -13.469 62.935 1.00 4.03 O ATOM 393 CB ASN A 24 9.286 -15.770 61.415 1.00 54.45 C ATOM 394 CG ASN A 24 9.713 -14.446 60.788 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.793 -14.358 60.204 1.00 52.10 O ATOM 396 ND2 ASN A 24 8.925 -13.409 60.861 1.00 10.10 N ATOM 0 H ASN A 24 7.233 -15.061 60.191 1.00 53.33 H new ATOM 0 HA ASN A 24 7.686 -16.553 62.618 1.00 34.12 H new ATOM 0 HB2 ASN A 24 10.029 -16.090 62.145 1.00 54.45 H new ATOM 0 HB3 ASN A 24 9.239 -16.544 60.649 1.00 54.45 H new ATOM 0 HD21 ASN A 24 9.204 -12.526 60.434 1.00 10.10 H new ATOM 0 HD22 ASN A 24 8.030 -13.482 61.345 1.00 10.10 H new ATOM 403 N GLU A 25 8.699 -14.690 64.194 1.00 2.50 N ATOM 404 CA GLU A 25 8.763 -13.700 65.267 1.00 70.01 C ATOM 405 C GLU A 25 9.282 -12.320 64.829 1.00 23.41 C ATOM 406 O GLU A 25 8.803 -11.305 65.335 1.00 54.44 O ATOM 407 CB GLU A 25 9.655 -14.252 66.387 1.00 41.34 C ATOM 408 CG GLU A 25 9.636 -13.316 67.605 1.00 14.41 C ATOM 409 CD GLU A 25 10.599 -13.832 68.666 1.00 31.22 C ATOM 410 OE1 GLU A 25 11.239 -14.841 68.418 1.00 60.43 O ATOM 411 OE2 GLU A 25 10.683 -13.212 69.714 1.00 53.54 O ATOM 0 H GLU A 25 9.261 -15.526 64.354 1.00 2.50 H new ATOM 0 HA GLU A 25 7.740 -13.536 65.605 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.310 -15.244 66.679 1.00 41.34 H new ATOM 0 HB3 GLU A 25 10.677 -14.364 66.024 1.00 41.34 H new ATOM 0 HG2 GLU A 25 9.918 -12.307 67.304 1.00 14.41 H new ATOM 0 HG3 GLU A 25 8.627 -13.257 68.014 1.00 14.41 H new ATOM 418 N GLU A 26 10.257 -12.251 63.924 1.00 15.03 N ATOM 419 CA GLU A 26 10.764 -10.933 63.528 1.00 73.00 C ATOM 420 C GLU A 26 9.665 -10.084 62.887 1.00 60.10 C ATOM 421 O GLU A 26 9.563 -8.875 63.125 1.00 20.24 O ATOM 422 CB GLU A 26 11.931 -11.101 62.547 1.00 33.15 C ATOM 423 CG GLU A 26 12.561 -9.737 62.241 1.00 23.24 C ATOM 424 CD GLU A 26 13.659 -9.893 61.193 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.866 -11.008 60.743 1.00 33.33 O ATOM 426 OE2 GLU A 26 14.276 -8.896 60.858 1.00 64.52 O ATOM 0 H GLU A 26 10.697 -13.050 63.468 1.00 15.03 H new ATOM 0 HA GLU A 26 11.109 -10.418 64.425 1.00 73.00 H new ATOM 0 HB2 GLU A 26 12.680 -11.769 62.971 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.578 -11.563 61.625 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.798 -9.047 61.880 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.975 -9.306 63.152 1.00 23.24 H new ATOM 433 N GLN A 27 8.828 -10.736 62.095 1.00 53.11 N ATOM 434 CA GLN A 27 7.719 -10.060 61.438 1.00 10.33 C ATOM 435 C GLN A 27 6.762 -9.446 62.449 1.00 42.41 C ATOM 436 O GLN A 27 6.212 -8.367 62.227 1.00 34.43 O ATOM 437 CB GLN A 27 6.969 -11.074 60.584 1.00 64.43 C ATOM 438 CG GLN A 27 5.894 -10.389 59.728 1.00 31.30 C ATOM 439 CD GLN A 27 6.535 -9.556 58.626 1.00 54.30 C ATOM 440 OE1 GLN A 27 7.527 -9.970 58.027 1.00 43.24 O ATOM 441 NE2 GLN A 27 5.999 -8.412 58.297 1.00 5.41 N ATOM 0 H GLN A 27 8.895 -11.733 61.891 1.00 53.11 H new ATOM 0 HA GLN A 27 8.118 -9.254 60.822 1.00 10.33 H new ATOM 0 HB2 GLN A 27 7.672 -11.600 59.938 1.00 64.43 H new ATOM 0 HB3 GLN A 27 6.505 -11.822 61.226 1.00 64.43 H new ATOM 0 HG2 GLN A 27 5.238 -11.141 59.288 1.00 31.30 H new ATOM 0 HG3 GLN A 27 5.272 -9.752 60.357 1.00 31.30 H new ATOM 0 HE21 GLN A 27 5.177 -8.072 58.796 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.402 -7.858 57.541 1.00 5.41 H new ATOM 450 N ARG A 28 6.538 -10.168 63.541 1.00 62.14 N ATOM 451 CA ARG A 28 5.609 -9.713 64.560 1.00 4.15 C ATOM 452 C ARG A 28 6.049 -8.354 65.089 1.00 35.40 C ATOM 453 O ARG A 28 5.227 -7.471 65.334 1.00 32.24 O ATOM 454 CB ARG A 28 5.652 -10.741 65.705 1.00 51.12 C ATOM 455 CG ARG A 28 5.250 -12.141 65.195 1.00 62.14 C ATOM 456 CD ARG A 28 3.736 -12.289 65.023 1.00 71.02 C ATOM 457 NE ARG A 28 3.133 -12.395 66.341 1.00 31.13 N ATOM 458 CZ ARG A 28 3.314 -13.502 67.067 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.944 -14.517 66.544 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.864 -13.587 68.290 1.00 12.35 N ATOM 0 H ARG A 28 6.985 -11.063 63.740 1.00 62.14 H new ATOM 0 HA ARG A 28 4.603 -9.619 64.151 1.00 4.15 H new ATOM 0 HB2 ARG A 28 6.655 -10.777 66.130 1.00 51.12 H new ATOM 0 HB3 ARG A 28 4.978 -10.432 66.504 1.00 51.12 H new ATOM 0 HG2 ARG A 28 5.741 -12.332 64.241 1.00 62.14 H new ATOM 0 HG3 ARG A 28 5.609 -12.896 65.895 1.00 62.14 H new ATOM 0 HD2 ARG A 28 3.329 -11.431 64.488 1.00 71.02 H new ATOM 0 HD3 ARG A 28 3.506 -13.173 64.429 1.00 71.02 H new ATOM 0 HE ARG A 28 2.573 -11.627 66.711 1.00 31.13 H new ATOM 0 HH11 ARG A 28 4.294 -14.462 65.588 1.00 41.20 H new ATOM 0 HH12 ARG A 28 4.086 -15.366 67.091 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.365 -12.800 68.706 1.00 12.35 H new ATOM 0 HH22 ARG A 28 3.011 -14.440 68.830 1.00 12.35 H new ATOM 474 N ASN A 29 7.360 -8.193 65.236 1.00 24.15 N ATOM 475 CA ASN A 29 7.922 -6.935 65.706 1.00 60.44 C ATOM 476 C ASN A 29 7.586 -5.753 64.812 1.00 75.34 C ATOM 477 O ASN A 29 7.374 -4.643 65.303 1.00 70.51 O ATOM 478 CB ASN A 29 9.437 -7.055 65.843 1.00 73.24 C ATOM 479 CG ASN A 29 9.988 -5.789 66.490 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.646 -4.987 65.826 1.00 23.13 O ATOM 481 ND2 ASN A 29 9.703 -5.530 67.734 1.00 22.23 N ATOM 0 H ASN A 29 8.050 -8.917 65.037 1.00 24.15 H new ATOM 0 HA ASN A 29 7.466 -6.740 66.677 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.691 -7.926 66.447 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.891 -7.204 64.863 1.00 73.24 H new ATOM 0 HD21 ASN A 29 10.025 -4.661 68.161 1.00 22.23 H new ATOM 0 HD22 ASN A 29 9.158 -6.196 68.282 1.00 22.23 H new ATOM 488 N GLY A 30 7.598 -5.962 63.497 1.00 62.31 N ATOM 489 CA GLY A 30 7.353 -4.842 62.597 1.00 31.33 C ATOM 490 C GLY A 30 6.016 -4.157 62.852 1.00 73.22 C ATOM 491 O GLY A 30 5.946 -2.928 62.869 1.00 3.32 O ATOM 0 H GLY A 30 7.768 -6.861 63.046 1.00 62.31 H new ATOM 0 HA2 GLY A 30 8.156 -4.113 62.706 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.383 -5.197 61.567 1.00 31.33 H new ATOM 495 N PHE A 31 4.958 -4.930 63.083 1.00 73.50 N ATOM 496 CA PHE A 31 3.666 -4.318 63.368 1.00 73.42 C ATOM 497 C PHE A 31 3.645 -3.523 64.672 1.00 41.15 C ATOM 498 O PHE A 31 3.000 -2.477 64.746 1.00 74.33 O ATOM 499 CB PHE A 31 2.523 -5.345 63.365 1.00 34.44 C ATOM 500 CG PHE A 31 2.270 -5.852 61.962 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.487 -5.081 61.094 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.803 -7.071 61.523 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.231 -5.523 59.792 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.545 -7.516 60.216 1.00 64.45 C ATOM 505 CZ PHE A 31 1.758 -6.739 59.353 1.00 32.21 C ATOM 0 H PHE A 31 4.967 -5.950 63.079 1.00 73.50 H new ATOM 0 HA PHE A 31 3.506 -3.613 62.553 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.774 -6.179 64.020 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.616 -4.890 63.763 1.00 34.44 H new ATOM 0 HD1 PHE A 31 1.079 -4.140 61.432 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.411 -7.667 62.188 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.626 -4.924 59.127 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.953 -8.456 59.875 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.560 -7.082 58.348 1.00 32.21 H new ATOM 515 N ILE A 32 4.294 -4.034 65.722 1.00 5.31 N ATOM 516 CA ILE A 32 4.243 -3.338 67.006 1.00 13.12 C ATOM 517 C ILE A 32 4.808 -1.923 66.927 1.00 53.33 C ATOM 518 O ILE A 32 4.180 -0.978 67.404 1.00 22.52 O ATOM 519 CB ILE A 32 5.049 -4.125 68.049 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.552 -5.581 68.165 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.912 -3.440 69.409 1.00 2.52 C ATOM 522 CD1 ILE A 32 3.024 -5.643 68.261 1.00 12.55 C ATOM 0 H ILE A 32 4.841 -4.895 65.711 1.00 5.31 H new ATOM 0 HA ILE A 32 3.193 -3.269 67.289 1.00 13.12 H new ATOM 0 HB ILE A 32 6.092 -4.144 67.731 1.00 3.21 H new ATOM 0 HG12 ILE A 32 4.887 -6.152 67.299 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.993 -6.049 69.045 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.482 -3.994 70.155 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.294 -2.421 69.343 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.862 -3.416 69.700 1.00 2.52 H new ATOM 0 HD11 ILE A 32 2.706 -6.683 68.342 1.00 12.55 H new ATOM 0 HD12 ILE A 32 2.692 -5.093 69.142 1.00 12.55 H new ATOM 0 HD13 ILE A 32 2.585 -5.198 67.368 1.00 12.55 H new ATOM 534 N GLN A 33 5.984 -1.767 66.326 1.00 33.25 N ATOM 535 CA GLN A 33 6.571 -0.435 66.217 1.00 44.43 C ATOM 536 C GLN A 33 5.698 0.503 65.386 1.00 41.02 C ATOM 537 O GLN A 33 5.563 1.695 65.690 1.00 62.52 O ATOM 538 CB GLN A 33 7.968 -0.538 65.603 1.00 11.33 C ATOM 539 CG GLN A 33 8.871 -1.331 66.553 1.00 23.13 C ATOM 540 CD GLN A 33 10.298 -1.368 66.018 1.00 61.31 C ATOM 541 OE1 GLN A 33 11.026 -0.381 66.121 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.748 -2.462 65.467 1.00 22.34 N ATOM 0 H GLN A 33 6.536 -2.522 65.918 1.00 33.25 H new ATOM 0 HA GLN A 33 6.641 -0.014 67.220 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.917 -1.031 64.632 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.380 0.457 65.434 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.858 -0.875 67.543 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.491 -2.346 66.665 1.00 23.13 H new ATOM 0 HE21 GLN A 33 10.141 -3.278 65.384 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.706 -2.501 65.120 1.00 22.34 H new ATOM 551 N SER A 34 5.106 -0.047 64.332 1.00 11.43 N ATOM 552 CA SER A 34 4.253 0.738 63.453 1.00 62.44 C ATOM 553 C SER A 34 3.060 1.324 64.191 1.00 44.14 C ATOM 554 O SER A 34 2.626 2.438 63.896 1.00 31.42 O ATOM 555 CB SER A 34 3.755 -0.133 62.302 1.00 73.44 C ATOM 556 OG SER A 34 3.065 0.680 61.363 1.00 55.11 O ATOM 0 H SER A 34 5.201 -1.028 64.068 1.00 11.43 H new ATOM 0 HA SER A 34 4.851 1.565 63.070 1.00 62.44 H new ATOM 0 HB2 SER A 34 4.595 -0.633 61.820 1.00 73.44 H new ATOM 0 HB3 SER A 34 3.094 -0.913 62.680 1.00 73.44 H new ATOM 0 HG SER A 34 2.745 0.124 60.622 1.00 55.11 H new ATOM 562 N LEU A 35 2.508 0.559 65.127 1.00 61.32 N ATOM 563 CA LEU A 35 1.339 1.027 65.851 1.00 34.02 C ATOM 564 C LEU A 35 1.622 2.330 66.584 1.00 42.43 C ATOM 565 O LEU A 35 0.783 3.232 66.603 1.00 22.40 O ATOM 566 CB LEU A 35 0.923 -0.053 66.866 1.00 22.42 C ATOM 567 CG LEU A 35 -0.369 0.338 67.607 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.581 0.224 66.674 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.560 -0.606 68.800 1.00 41.21 C ATOM 0 H LEU A 35 2.844 -0.366 65.396 1.00 61.32 H new ATOM 0 HA LEU A 35 0.537 1.213 65.136 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.775 -1.001 66.350 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.726 -0.205 67.587 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.286 1.370 67.948 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.485 0.504 67.215 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.448 0.890 65.821 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.673 -0.803 66.321 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.472 -0.339 69.333 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.636 -1.633 68.443 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.293 -0.518 69.474 1.00 41.21 H new ATOM 581 N LYS A 36 2.800 2.436 67.186 1.00 14.21 N ATOM 582 CA LYS A 36 3.143 3.652 67.906 1.00 33.34 C ATOM 583 C LYS A 36 3.173 4.882 67.004 1.00 11.12 C ATOM 584 O LYS A 36 2.776 5.971 67.419 1.00 20.33 O ATOM 585 CB LYS A 36 4.501 3.492 68.591 1.00 73.11 C ATOM 586 CG LYS A 36 4.408 2.399 69.659 1.00 31.42 C ATOM 587 CD LYS A 36 5.731 2.321 70.426 1.00 4.15 C ATOM 588 CE LYS A 36 5.686 1.152 71.411 1.00 25.42 C ATOM 589 NZ LYS A 36 4.334 1.074 72.034 1.00 71.12 N ATOM 0 H LYS A 36 3.518 1.712 67.191 1.00 14.21 H new ATOM 0 HA LYS A 36 2.361 3.809 68.649 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.263 3.233 67.856 1.00 73.11 H new ATOM 0 HB3 LYS A 36 4.804 4.435 69.046 1.00 73.11 H new ATOM 0 HG2 LYS A 36 3.589 2.615 70.346 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.188 1.438 69.193 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.559 2.191 69.730 1.00 4.15 H new ATOM 0 HD3 LYS A 36 5.908 3.254 70.961 1.00 4.15 H new ATOM 0 HE2 LYS A 36 5.914 0.219 70.895 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.445 1.283 72.182 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 4.373 0.459 72.872 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 4.027 2.026 72.317 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 3.658 0.682 71.348 1.00 71.12 H new ATOM 603 N ASP A 37 3.688 4.720 65.784 1.00 24.34 N ATOM 604 CA ASP A 37 3.798 5.863 64.875 1.00 34.10 C ATOM 605 C ASP A 37 2.454 6.511 64.531 1.00 0.00 C ATOM 606 O ASP A 37 2.351 7.736 64.474 1.00 4.30 O ATOM 607 CB ASP A 37 4.482 5.411 63.584 1.00 73.02 C ATOM 608 CG ASP A 37 5.931 5.033 63.868 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.405 5.348 64.948 1.00 40.14 O ATOM 610 OD2 ASP A 37 6.546 4.430 63.003 1.00 72.31 O ATOM 0 H ASP A 37 4.027 3.834 65.409 1.00 24.34 H new ATOM 0 HA ASP A 37 4.385 6.620 65.395 1.00 34.10 H new ATOM 0 HB2 ASP A 37 3.951 4.558 63.161 1.00 73.02 H new ATOM 0 HB3 ASP A 37 4.444 6.210 62.843 1.00 73.02 H new ATOM 615 N ASP A 38 1.426 5.692 64.299 1.00 14.53 N ATOM 616 CA ASP A 38 0.092 6.213 63.958 1.00 52.01 C ATOM 617 C ASP A 38 -1.017 5.479 64.709 1.00 55.12 C ATOM 618 O ASP A 38 -1.702 4.654 64.101 1.00 54.45 O ATOM 619 CB ASP A 38 -0.142 6.070 62.452 1.00 64.33 C ATOM 620 CG ASP A 38 -1.324 6.936 62.028 1.00 75.33 C ATOM 621 OD1 ASP A 38 -2.290 6.989 62.772 1.00 43.12 O ATOM 622 OD2 ASP A 38 -1.242 7.541 60.973 1.00 43.15 O ATOM 0 H ASP A 38 1.486 4.675 64.339 1.00 14.53 H new ATOM 0 HA ASP A 38 0.061 7.262 64.252 1.00 52.01 H new ATOM 0 HB2 ASP A 38 0.753 6.368 61.906 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -0.336 5.027 62.202 1.00 64.33 H new ATOM 627 N PRO A 39 -1.238 5.700 65.976 1.00 2.35 N ATOM 628 CA PRO A 39 -2.319 4.952 66.675 1.00 63.52 C ATOM 629 C PRO A 39 -3.691 5.170 66.018 1.00 2.21 C ATOM 630 O PRO A 39 -4.536 4.275 66.031 1.00 61.23 O ATOM 631 CB PRO A 39 -2.273 5.490 68.123 1.00 53.14 C ATOM 632 CG PRO A 39 -1.502 6.778 68.050 1.00 51.34 C ATOM 633 CD PRO A 39 -0.538 6.638 66.869 1.00 64.23 C ATOM 0 HA PRO A 39 -2.170 3.873 66.632 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -3.278 5.656 68.512 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.786 4.779 68.790 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -2.173 7.625 67.905 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.957 6.958 68.977 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.354 7.596 66.383 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.431 6.249 67.183 1.00 64.23 H new ATOM 641 N SER A 40 -3.902 6.350 65.431 1.00 4.33 N ATOM 642 CA SER A 40 -5.173 6.640 64.761 1.00 13.21 C ATOM 643 C SER A 40 -5.439 5.665 63.610 1.00 51.10 C ATOM 644 O SER A 40 -6.576 5.256 63.371 1.00 32.13 O ATOM 645 CB SER A 40 -5.161 8.071 64.222 1.00 51.14 C ATOM 646 OG SER A 40 -4.862 8.972 65.282 1.00 23.14 O ATOM 0 H SER A 40 -3.222 7.110 65.405 1.00 4.33 H new ATOM 0 HA SER A 40 -5.970 6.525 65.496 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.420 8.166 63.429 1.00 51.14 H new ATOM 0 HB3 SER A 40 -6.129 8.315 63.785 1.00 51.14 H new ATOM 0 HG SER A 40 -4.852 9.890 64.938 1.00 23.14 H new ATOM 652 N GLN A 41 -4.367 5.303 62.904 1.00 64.11 N ATOM 653 CA GLN A 41 -4.438 4.379 61.766 1.00 21.21 C ATOM 654 C GLN A 41 -4.325 2.923 62.167 1.00 63.34 C ATOM 655 O GLN A 41 -4.148 2.060 61.312 1.00 64.12 O ATOM 656 CB GLN A 41 -3.399 4.716 60.700 1.00 4.21 C ATOM 657 CG GLN A 41 -3.716 6.091 60.119 1.00 53.11 C ATOM 658 CD GLN A 41 -2.683 6.471 59.070 1.00 73.40 C ATOM 659 OE1 GLN A 41 -1.557 5.972 59.089 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.030 7.279 58.111 1.00 31.31 N ATOM 0 H GLN A 41 -3.425 5.640 63.103 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.433 4.516 61.343 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.399 4.711 61.133 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.409 3.962 59.912 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -4.711 6.085 59.674 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -3.727 6.836 60.915 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -3.964 7.688 58.102 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -2.368 7.503 57.368 1.00 31.31 H new ATOM 669 N SER A 42 -4.400 2.637 63.451 1.00 22.41 N ATOM 670 CA SER A 42 -4.267 1.259 63.881 1.00 32.10 C ATOM 671 C SER A 42 -5.331 0.414 63.211 1.00 23.14 C ATOM 672 O SER A 42 -5.104 -0.762 62.931 1.00 21.14 O ATOM 673 CB SER A 42 -4.453 1.180 65.390 1.00 2.01 C ATOM 674 OG SER A 42 -5.802 1.502 65.701 1.00 23.11 O ATOM 0 H SER A 42 -4.548 3.317 64.196 1.00 22.41 H new ATOM 0 HA SER A 42 -3.278 0.891 63.609 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.211 0.179 65.749 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.775 1.871 65.891 1.00 2.01 H new ATOM 0 HG SER A 42 -6.343 0.685 65.696 1.00 23.11 H new ATOM 680 N ALA A 43 -6.479 1.009 62.913 1.00 65.21 N ATOM 681 CA ALA A 43 -7.506 0.251 62.231 1.00 63.33 C ATOM 682 C ALA A 43 -7.010 -0.156 60.848 1.00 54.34 C ATOM 683 O ALA A 43 -7.208 -1.292 60.408 1.00 22.33 O ATOM 684 CB ALA A 43 -8.758 1.114 62.074 1.00 1.04 C ATOM 0 H ALA A 43 -6.713 1.979 63.125 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.740 -0.639 62.815 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.531 0.543 61.560 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.120 1.412 63.058 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.516 2.003 61.492 1.00 1.04 H new ATOM 690 N ASN A 44 -6.336 0.780 60.169 1.00 0.42 N ATOM 691 CA ASN A 44 -5.796 0.493 58.849 1.00 64.12 C ATOM 692 C ASN A 44 -4.799 -0.656 58.912 1.00 64.33 C ATOM 693 O ASN A 44 -4.748 -1.505 58.022 1.00 73.11 O ATOM 694 CB ASN A 44 -5.095 1.739 58.298 1.00 33.42 C ATOM 695 CG ASN A 44 -6.084 2.896 58.160 1.00 41.31 C ATOM 696 OD1 ASN A 44 -7.231 2.693 57.763 1.00 74.23 O ATOM 697 ND2 ASN A 44 -5.707 4.103 58.496 1.00 54.12 N ATOM 0 H ASN A 44 -6.157 1.725 60.510 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.620 0.209 58.194 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.280 2.028 58.962 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -4.652 1.514 57.328 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -6.365 4.880 58.429 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -4.755 4.267 58.825 1.00 54.12 H new ATOM 704 N LEU A 45 -4.013 -0.674 59.988 1.00 41.32 N ATOM 705 CA LEU A 45 -3.020 -1.721 60.184 1.00 63.54 C ATOM 706 C LEU A 45 -3.683 -3.077 60.318 1.00 61.15 C ATOM 707 O LEU A 45 -3.142 -4.095 59.883 1.00 54.24 O ATOM 708 CB LEU A 45 -2.191 -1.443 61.446 1.00 51.25 C ATOM 709 CG LEU A 45 -1.496 -0.075 61.360 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.599 0.105 62.590 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.635 0.012 60.085 1.00 11.44 C ATOM 0 H LEU A 45 -4.047 0.023 60.732 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.368 -1.727 59.311 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.837 -1.472 62.323 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.444 -2.227 61.574 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.253 0.709 61.326 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.101 1.073 62.539 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.207 0.057 63.494 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.149 -0.687 62.614 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.150 0.987 60.039 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.124 -0.770 60.104 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.269 -0.119 59.208 1.00 11.44 H new ATOM 723 N LEU A 46 -4.843 -3.090 60.961 1.00 71.41 N ATOM 724 CA LEU A 46 -5.545 -4.338 61.187 1.00 61.10 C ATOM 725 C LEU A 46 -5.863 -5.040 59.878 1.00 31.50 C ATOM 726 O LEU A 46 -5.730 -6.260 59.776 1.00 54.02 O ATOM 727 CB LEU A 46 -6.847 -4.014 61.934 1.00 60.53 C ATOM 728 CG LEU A 46 -7.556 -5.304 62.426 1.00 44.45 C ATOM 729 CD1 LEU A 46 -8.418 -4.976 63.650 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.475 -5.893 61.330 1.00 0.20 C ATOM 0 H LEU A 46 -5.309 -2.261 61.329 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.915 -5.009 61.771 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.628 -3.370 62.786 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.516 -3.458 61.277 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.787 -6.035 62.675 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -8.917 -5.881 63.997 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.785 -4.583 64.446 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -9.166 -4.231 63.379 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.957 -6.796 61.706 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -9.236 -5.160 61.061 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.881 -6.139 60.450 1.00 0.20 H new ATOM 742 N ALA A 47 -6.266 -4.279 58.868 1.00 34.35 N ATOM 743 CA ALA A 47 -6.578 -4.892 57.587 1.00 53.05 C ATOM 744 C ALA A 47 -5.342 -5.470 56.903 1.00 12.35 C ATOM 745 O ALA A 47 -5.392 -6.562 56.336 1.00 23.24 O ATOM 746 CB ALA A 47 -7.226 -3.854 56.668 1.00 33.42 C ATOM 0 H ALA A 47 -6.382 -3.266 58.908 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.265 -5.716 57.779 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.460 -4.314 55.708 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.143 -3.484 57.126 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.537 -3.023 56.514 1.00 33.42 H new ATOM 752 N GLU A 48 -4.239 -4.721 56.937 1.00 4.11 N ATOM 753 CA GLU A 48 -3.011 -5.168 56.293 1.00 71.31 C ATOM 754 C GLU A 48 -2.399 -6.406 56.935 1.00 53.14 C ATOM 755 O GLU A 48 -1.826 -7.243 56.239 1.00 1.34 O ATOM 756 CB GLU A 48 -1.983 -4.035 56.306 1.00 1.10 C ATOM 757 CG GLU A 48 -2.494 -2.872 55.453 1.00 43.35 C ATOM 758 CD GLU A 48 -1.448 -1.763 55.402 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.479 -1.854 56.138 1.00 22.11 O ATOM 760 OE2 GLU A 48 -1.632 -0.838 54.628 1.00 1.25 O ATOM 0 H GLU A 48 -4.174 -3.814 57.398 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.281 -5.442 55.273 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.808 -3.700 57.328 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.028 -4.391 55.919 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.716 -3.220 54.444 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.425 -2.486 55.869 1.00 43.35 H new ATOM 767 N ALA A 49 -2.481 -6.520 58.263 1.00 33.23 N ATOM 768 CA ALA A 49 -1.871 -7.672 58.913 1.00 2.00 C ATOM 769 C ALA A 49 -2.564 -8.965 58.519 1.00 71.01 C ATOM 770 O ALA A 49 -1.912 -9.949 58.174 1.00 35.52 O ATOM 771 CB ALA A 49 -1.944 -7.506 60.432 1.00 23.43 C ATOM 0 H ALA A 49 -2.944 -5.857 58.884 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.832 -7.726 58.589 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.487 -8.370 60.915 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.411 -6.602 60.725 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.987 -7.428 60.740 1.00 23.43 H new ATOM 777 N LYS A 50 -3.893 -8.951 58.543 1.00 4.25 N ATOM 778 CA LYS A 50 -4.646 -10.129 58.152 1.00 23.31 C ATOM 779 C LYS A 50 -4.361 -10.488 56.702 1.00 72.12 C ATOM 780 O LYS A 50 -4.233 -11.658 56.342 1.00 75.31 O ATOM 781 CB LYS A 50 -6.144 -9.873 58.343 1.00 25.20 C ATOM 782 CG LYS A 50 -6.932 -11.159 58.073 1.00 15.54 C ATOM 783 CD LYS A 50 -8.430 -10.876 58.209 1.00 73.13 C ATOM 784 CE LYS A 50 -9.210 -12.188 58.100 1.00 33.33 C ATOM 785 NZ LYS A 50 -8.711 -13.147 59.126 1.00 30.21 N ATOM 0 H LYS A 50 -4.459 -8.151 58.824 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.340 -10.965 58.782 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.336 -9.525 59.358 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.476 -9.084 57.668 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.710 -11.531 57.073 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.632 -11.936 58.776 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.635 -10.397 59.167 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.752 -10.184 57.431 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -10.275 -12.004 58.245 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -9.093 -12.612 57.103 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -9.453 -13.843 59.340 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -7.870 -13.638 58.762 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -8.461 -12.629 59.993 1.00 30.21 H new ATOM 799 N LYS A 51 -4.301 -9.449 55.871 1.00 23.43 N ATOM 800 CA LYS A 51 -4.074 -9.620 54.444 1.00 54.50 C ATOM 801 C LYS A 51 -2.745 -10.306 54.140 1.00 75.32 C ATOM 802 O LYS A 51 -2.674 -11.174 53.271 1.00 61.01 O ATOM 803 CB LYS A 51 -4.101 -8.226 53.798 1.00 24.15 C ATOM 804 CG LYS A 51 -3.991 -8.286 52.265 1.00 5.50 C ATOM 805 CD LYS A 51 -5.319 -8.735 51.643 1.00 53.11 C ATOM 806 CE LYS A 51 -5.205 -8.647 50.126 1.00 31.35 C ATOM 807 NZ LYS A 51 -6.385 -9.308 49.499 1.00 54.42 N ATOM 0 H LYS A 51 -4.407 -8.478 56.166 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.855 -10.264 54.040 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -5.026 -7.719 54.073 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -3.280 -7.629 54.195 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -3.715 -7.306 51.877 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.198 -8.977 51.979 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -5.551 -9.756 51.945 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -6.134 -8.104 51.997 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -5.151 -7.604 49.815 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -4.285 -9.127 49.791 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -6.307 -9.248 48.464 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -6.417 -10.307 49.786 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -7.256 -8.831 49.809 1.00 54.42 H new ATOM 821 N LEU A 52 -1.692 -9.913 54.851 1.00 14.24 N ATOM 822 CA LEU A 52 -0.383 -10.510 54.620 1.00 55.12 C ATOM 823 C LEU A 52 -0.413 -12.005 54.909 1.00 73.34 C ATOM 824 O LEU A 52 0.229 -12.802 54.221 1.00 73.02 O ATOM 825 CB LEU A 52 0.675 -9.813 55.493 1.00 71.21 C ATOM 826 CG LEU A 52 2.084 -10.346 55.171 1.00 72.12 C ATOM 827 CD1 LEU A 52 2.553 -9.836 53.796 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.053 -9.856 56.251 1.00 45.20 C ATOM 0 H LEU A 52 -1.718 -9.198 55.578 1.00 14.24 H new ATOM 0 HA LEU A 52 -0.119 -10.374 53.571 1.00 55.12 H new ATOM 0 HB2 LEU A 52 0.641 -8.737 55.325 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.450 -9.978 56.547 1.00 71.21 H new ATOM 0 HG LEU A 52 2.059 -11.435 55.148 1.00 72.12 H new ATOM 0 HD11 LEU A 52 3.550 -10.223 53.585 1.00 53.43 H new ATOM 0 HD12 LEU A 52 1.861 -10.178 53.026 1.00 53.43 H new ATOM 0 HD13 LEU A 52 2.580 -8.746 53.802 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.055 -10.226 56.036 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.064 -8.766 56.263 1.00 45.20 H new ATOM 0 HD23 LEU A 52 2.731 -10.226 57.224 1.00 45.20 H new ATOM 840 N ASN A 53 -1.147 -12.370 55.955 1.00 30.55 N ATOM 841 CA ASN A 53 -1.241 -13.763 56.364 1.00 12.22 C ATOM 842 C ASN A 53 -1.746 -14.663 55.249 1.00 20.35 C ATOM 843 O ASN A 53 -1.273 -15.790 55.088 1.00 22.15 O ATOM 844 CB ASN A 53 -2.185 -13.865 57.565 1.00 4.55 C ATOM 845 CG ASN A 53 -2.172 -15.278 58.132 1.00 21.40 C ATOM 846 OD1 ASN A 53 -3.113 -16.043 57.923 1.00 11.02 O ATOM 847 ND2 ASN A 53 -1.161 -15.669 58.855 1.00 12.51 N ATOM 0 H ASN A 53 -1.683 -11.722 56.532 1.00 30.55 H new ATOM 0 HA ASN A 53 -0.238 -14.101 56.625 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.883 -13.155 58.335 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -3.198 -13.597 57.264 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -1.149 -16.610 59.248 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -0.382 -15.034 59.028 1.00 12.51 H new ATOM 854 N ASP A 54 -2.722 -14.180 54.493 1.00 50.01 N ATOM 855 CA ASP A 54 -3.282 -14.982 53.418 1.00 62.34 C ATOM 856 C ASP A 54 -2.242 -15.389 52.377 1.00 11.11 C ATOM 857 O ASP A 54 -2.286 -16.505 51.858 1.00 73.25 O ATOM 858 CB ASP A 54 -4.400 -14.198 52.726 1.00 11.40 C ATOM 859 CG ASP A 54 -5.142 -15.102 51.747 1.00 5.23 C ATOM 860 OD1 ASP A 54 -4.844 -16.285 51.720 1.00 44.54 O ATOM 861 OD2 ASP A 54 -5.997 -14.598 51.038 1.00 12.01 O ATOM 0 H ASP A 54 -3.135 -13.254 54.602 1.00 50.01 H new ATOM 0 HA ASP A 54 -3.667 -15.896 53.870 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -5.094 -13.806 53.469 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.981 -13.342 52.197 1.00 11.40 H new ATOM 866 N ALA A 55 -1.329 -14.476 52.036 1.00 63.33 N ATOM 867 CA ALA A 55 -0.333 -14.789 51.013 1.00 75.40 C ATOM 868 C ALA A 55 0.656 -15.876 51.430 1.00 54.24 C ATOM 869 O ALA A 55 0.944 -16.785 50.649 1.00 42.04 O ATOM 870 CB ALA A 55 0.442 -13.521 50.656 1.00 14.55 C ATOM 0 H ALA A 55 -1.259 -13.542 52.440 1.00 63.33 H new ATOM 0 HA ALA A 55 -0.882 -15.175 50.154 1.00 75.40 H new ATOM 0 HB1 ALA A 55 1.186 -13.752 49.893 1.00 14.55 H new ATOM 0 HB2 ALA A 55 -0.248 -12.768 50.274 1.00 14.55 H new ATOM 0 HB3 ALA A 55 0.942 -13.137 51.546 1.00 14.55 H new ATOM 876 N GLN A 56 1.178 -15.792 52.651 1.00 13.12 N ATOM 877 CA GLN A 56 2.132 -16.801 53.110 1.00 70.45 C ATOM 878 C GLN A 56 1.506 -18.187 53.135 1.00 74.21 C ATOM 879 O GLN A 56 2.166 -19.188 52.854 1.00 61.33 O ATOM 880 CB GLN A 56 2.708 -16.456 54.485 1.00 75.40 C ATOM 881 CG GLN A 56 3.847 -17.436 54.796 1.00 42.42 C ATOM 882 CD GLN A 56 4.496 -17.102 56.131 1.00 1.22 C ATOM 883 OE1 GLN A 56 4.190 -16.078 56.733 1.00 75.44 O ATOM 884 NE2 GLN A 56 5.392 -17.912 56.627 1.00 25.51 N ATOM 0 H GLN A 56 0.965 -15.057 53.326 1.00 13.12 H new ATOM 0 HA GLN A 56 2.953 -16.806 52.392 1.00 70.45 H new ATOM 0 HB2 GLN A 56 3.078 -15.431 54.494 1.00 75.40 H new ATOM 0 HB3 GLN A 56 1.932 -16.522 55.248 1.00 75.40 H new ATOM 0 HG2 GLN A 56 3.460 -18.455 54.819 1.00 42.42 H new ATOM 0 HG3 GLN A 56 4.594 -17.396 54.003 1.00 42.42 H new ATOM 0 HE21 GLN A 56 5.644 -18.763 56.124 1.00 25.51 H new ATOM 0 HE22 GLN A 56 5.839 -17.694 57.517 1.00 25.51 H new ATOM 893 N ALA A 57 0.232 -18.235 53.525 1.00 41.45 N ATOM 894 CA ALA A 57 -0.498 -19.498 53.650 1.00 3.34 C ATOM 895 C ALA A 57 -1.798 -19.493 52.856 1.00 45.42 C ATOM 896 O ALA A 57 -2.872 -19.284 53.422 1.00 70.24 O ATOM 897 CB ALA A 57 -0.821 -19.766 55.112 1.00 15.43 C ATOM 0 H ALA A 57 -0.319 -17.409 53.761 1.00 41.45 H new ATOM 0 HA ALA A 57 0.145 -20.280 53.248 1.00 3.34 H new ATOM 0 HB1 ALA A 57 -1.364 -20.707 55.198 1.00 15.43 H new ATOM 0 HB2 ALA A 57 0.105 -19.828 55.684 1.00 15.43 H new ATOM 0 HB3 ALA A 57 -1.436 -18.955 55.503 1.00 15.43 H new ATOM 903 N PRO A 58 -1.739 -19.732 51.583 1.00 72.22 N ATOM 904 CA PRO A 58 -2.960 -19.770 50.735 1.00 5.45 C ATOM 905 C PRO A 58 -3.969 -20.760 51.315 1.00 32.31 C ATOM 906 O PRO A 58 -5.152 -20.732 50.977 1.00 74.14 O ATOM 907 CB PRO A 58 -2.439 -20.222 49.358 1.00 52.14 C ATOM 908 CG PRO A 58 -0.988 -19.853 49.355 1.00 51.21 C ATOM 909 CD PRO A 58 -0.518 -19.990 50.804 1.00 1.22 C ATOM 0 HA PRO A 58 -3.481 -18.814 50.677 1.00 5.45 H new ATOM 0 HB2 PRO A 58 -2.574 -21.294 49.217 1.00 52.14 H new ATOM 0 HB3 PRO A 58 -2.975 -19.724 48.550 1.00 52.14 H new ATOM 0 HG2 PRO A 58 -0.419 -20.509 48.696 1.00 51.21 H new ATOM 0 HG3 PRO A 58 -0.844 -18.835 48.992 1.00 51.21 H new ATOM 0 HD2 PRO A 58 -0.116 -20.983 51.004 1.00 1.22 H new ATOM 0 HD3 PRO A 58 0.269 -19.274 51.041 1.00 1.22 H new ATOM 917 N LYS A 59 -3.468 -21.641 52.188 1.00 51.24 N ATOM 918 CA LYS A 59 -4.293 -22.666 52.835 1.00 3.44 C ATOM 919 C LYS A 59 -5.722 -22.174 53.065 1.00 22.42 C ATOM 920 O LYS A 59 -6.560 -22.430 52.216 1.00 61.53 O ATOM 921 CB LYS A 59 -3.670 -23.044 54.180 1.00 35.24 C ATOM 922 CG LYS A 59 -2.293 -23.666 53.945 1.00 25.14 C ATOM 923 CD LYS A 59 -1.712 -24.156 55.275 1.00 31.13 C ATOM 924 CE LYS A 59 -0.285 -24.668 55.057 1.00 53.14 C ATOM 925 NZ LYS A 59 0.416 -24.755 56.370 1.00 14.35 N ATOM 926 OXT LYS A 59 -5.956 -21.552 54.088 1.00 61.53 O ATOM 0 H LYS A 59 -2.486 -21.664 52.464 1.00 51.24 H new ATOM 0 HA LYS A 59 -4.332 -23.533 52.176 1.00 3.44 H new ATOM 0 HB2 LYS A 59 -3.579 -22.161 54.812 1.00 35.24 H new ATOM 0 HB3 LYS A 59 -4.314 -23.748 54.707 1.00 35.24 H new ATOM 0 HG2 LYS A 59 -2.374 -24.497 53.245 1.00 25.14 H new ATOM 0 HG3 LYS A 59 -1.625 -22.933 53.494 1.00 25.14 H new ATOM 0 HD2 LYS A 59 -1.710 -23.345 56.003 1.00 31.13 H new ATOM 0 HD3 LYS A 59 -2.335 -24.951 55.685 1.00 31.13 H new ATOM 0 HE2 LYS A 59 -0.307 -25.647 54.579 1.00 53.14 H new ATOM 0 HE3 LYS A 59 0.255 -23.998 54.388 1.00 53.14 H new ATOM 0 HZ1 LYS A 59 1.385 -25.103 56.224 1.00 14.35 H new ATOM 0 HZ2 LYS A 59 0.449 -23.813 56.809 1.00 14.35 H new ATOM 0 HZ3 LYS A 59 -0.096 -25.410 56.994 1.00 14.35 H new TER 940 LYS A 59