USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 505 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 ASN : amide:sc= -0.381 X(o=-2.3,f=-2.7) USER MOD Set 1.2: B 16 ASN : amide:sc= -1.87! C(o=-2.3!,f=-5.3!) USER MOD Set 2.1: A 4 GLN : amide:sc= 0.669 K(o=1.9,f=-7.8!) USER MOD Set 2.2: A 7 LYS NZ :NH3+ -175:sc= 1.24 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.432 K(o=-0.43,f=-3.1!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -1.48! K(o=-1.5!,f=-0.0017) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 3 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -0.723 K(o=-0.72,f=-2.3!) USER MOD Single : B 13 LYS NZ :NH3+ -114:sc= 0.229 (180deg=0.0851) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -178:sc= 1.19 (180deg=1.14) USER MOD Single : B 21 GLN : amide:sc= 0.0123 X(o=0.012,f=-0.075) USER MOD Single : B 22 LYS NZ :NH3+ -177:sc= 1.27 (180deg=1.16) USER MOD Single : B 24 GLN : amide:sc= -0.316 X(o=-0.32,f=-0.33) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -18.906 -0.536 -5.193 1.00 0.00 C HETATM 2 O ACE A 0 -19.592 0.082 -4.376 1.00 0.00 O HETATM 3 CH3 ACE A 0 -18.064 0.205 -6.227 1.00 0.00 C HETATM 0 H1 ACE A 0 -17.014 -0.055 -6.095 1.00 0.00 H new HETATM 0 H2 ACE A 0 -18.385 -0.079 -7.229 1.00 0.00 H new HETATM 0 H3 ACE A 0 -18.190 1.280 -6.096 1.00 0.00 H new ATOM 7 N GLU A 1 -18.852 -1.861 -5.233 1.00 0.00 N ATOM 8 CA GLU A 1 -19.605 -2.687 -4.300 1.00 0.00 C ATOM 9 C GLU A 1 -18.901 -2.743 -2.947 1.00 0.00 C ATOM 10 O GLU A 1 -17.682 -2.570 -2.867 1.00 0.00 O ATOM 11 CB GLU A 1 -19.761 -4.100 -4.866 1.00 0.00 C ATOM 12 CG GLU A 1 -20.729 -4.972 -4.084 1.00 0.00 C ATOM 13 CD GLU A 1 -22.169 -4.548 -4.261 1.00 0.00 C ATOM 14 OE1 GLU A 1 -22.643 -4.504 -5.412 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.840 -4.264 -3.251 1.00 0.00 O ATOM 0 H GLU A 1 -18.293 -2.387 -5.904 1.00 0.00 H new ATOM 0 HA GLU A 1 -20.591 -2.245 -4.160 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -20.102 -4.032 -5.899 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -18.784 -4.584 -4.884 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.618 -6.008 -4.403 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.471 -4.935 -3.026 1.00 0.00 H new ATOM 22 N VAL A 2 -19.670 -2.998 -1.890 1.00 0.00 N ATOM 23 CA VAL A 2 -19.121 -3.093 -0.542 1.00 0.00 C ATOM 24 C VAL A 2 -18.051 -4.174 -0.477 1.00 0.00 C ATOM 25 O VAL A 2 -16.939 -3.931 -0.014 1.00 0.00 O ATOM 26 CB VAL A 2 -20.217 -3.408 0.503 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.641 -3.418 1.910 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.360 -2.412 0.414 1.00 0.00 C ATOM 0 H VAL A 2 -20.678 -3.143 -1.943 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.684 -2.123 -0.307 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.607 -4.401 0.280 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.432 -3.642 2.625 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.863 -4.178 1.979 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.214 -2.441 2.135 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.116 -2.658 1.160 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.982 -1.407 0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.804 -2.456 -0.580 1.00 0.00 H new ATOM 38 N ALA A 3 -18.398 -5.368 -0.956 1.00 0.00 N ATOM 39 CA ALA A 3 -17.474 -6.497 -0.963 1.00 0.00 C ATOM 40 C ALA A 3 -16.176 -6.139 -1.676 1.00 0.00 C ATOM 41 O ALA A 3 -15.091 -6.452 -1.196 1.00 0.00 O ATOM 42 CB ALA A 3 -18.120 -7.705 -1.622 1.00 0.00 C ATOM 0 H ALA A 3 -19.317 -5.577 -1.346 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.236 -6.744 0.072 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.418 -8.539 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.017 -7.984 -1.070 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.388 -7.459 -2.650 1.00 0.00 H new ATOM 48 N GLN A 4 -16.301 -5.470 -2.817 1.00 0.00 N ATOM 49 CA GLN A 4 -15.144 -5.053 -3.602 1.00 0.00 C ATOM 50 C GLN A 4 -14.228 -4.160 -2.774 1.00 0.00 C ATOM 51 O GLN A 4 -13.015 -4.373 -2.712 1.00 0.00 O ATOM 52 CB GLN A 4 -15.601 -4.294 -4.842 1.00 0.00 C ATOM 53 CG GLN A 4 -16.503 -5.100 -5.765 1.00 0.00 C ATOM 54 CD GLN A 4 -15.792 -6.269 -6.419 1.00 0.00 C ATOM 55 OE1 GLN A 4 -15.335 -7.195 -5.750 1.00 0.00 O ATOM 56 NE2 GLN A 4 -15.699 -6.233 -7.738 1.00 0.00 N ATOM 0 H GLN A 4 -17.199 -5.203 -3.221 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.594 -5.945 -3.901 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.130 -3.394 -4.530 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -14.723 -3.970 -5.401 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -17.355 -5.473 -5.196 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -16.899 -4.444 -6.540 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -16.091 -5.447 -8.256 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -15.235 -6.992 -8.237 1.00 0.00 H new ATOM 65 N LEU A 5 -14.826 -3.168 -2.131 1.00 0.00 N ATOM 66 CA LEU A 5 -14.093 -2.235 -1.295 1.00 0.00 C ATOM 67 C LEU A 5 -13.455 -2.949 -0.112 1.00 0.00 C ATOM 68 O LEU A 5 -12.335 -2.630 0.267 1.00 0.00 O ATOM 69 CB LEU A 5 -15.020 -1.126 -0.824 1.00 0.00 C ATOM 70 CG LEU A 5 -15.392 -0.107 -1.899 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.447 0.844 -1.376 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.161 0.666 -2.350 1.00 0.00 C ATOM 0 H LEU A 5 -15.829 -2.989 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.290 -1.793 -1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.934 -1.575 -0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.546 -0.602 0.006 1.00 0.00 H new ATOM 0 HG LEU A 5 -15.797 -0.642 -2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -16.703 1.565 -2.152 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.337 0.281 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.061 1.371 -0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.445 1.387 -3.116 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.729 1.192 -1.498 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.426 -0.027 -2.759 1.00 0.00 H new ATOM 84 N GLU A 6 -14.150 -3.935 0.446 1.00 0.00 N ATOM 85 CA GLU A 6 -13.612 -4.708 1.563 1.00 0.00 C ATOM 86 C GLU A 6 -12.338 -5.416 1.124 1.00 0.00 C ATOM 87 O GLU A 6 -11.357 -5.476 1.868 1.00 0.00 O ATOM 88 CB GLU A 6 -14.637 -5.732 2.058 1.00 0.00 C ATOM 89 CG GLU A 6 -15.793 -5.125 2.836 1.00 0.00 C ATOM 90 CD GLU A 6 -15.415 -4.736 4.255 1.00 0.00 C ATOM 91 OE1 GLU A 6 -14.254 -4.964 4.654 1.00 0.00 O ATOM 92 OE2 GLU A 6 -16.286 -4.223 4.987 1.00 0.00 O ATOM 0 H GLU A 6 -15.083 -4.218 0.146 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.386 -4.027 2.384 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.035 -6.275 1.201 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.130 -6.461 2.690 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.156 -4.243 2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.616 -5.838 2.868 1.00 0.00 H new ATOM 99 N LYS A 7 -12.356 -5.920 -0.111 1.00 0.00 N ATOM 100 CA LYS A 7 -11.206 -6.600 -0.688 1.00 0.00 C ATOM 101 C LYS A 7 -10.088 -5.592 -0.922 1.00 0.00 C ATOM 102 O LYS A 7 -8.918 -5.877 -0.684 1.00 0.00 O ATOM 103 CB LYS A 7 -11.584 -7.259 -2.017 1.00 0.00 C ATOM 104 CG LYS A 7 -12.752 -8.228 -1.920 1.00 0.00 C ATOM 105 CD LYS A 7 -13.308 -8.560 -3.295 1.00 0.00 C ATOM 106 CE LYS A 7 -14.604 -9.354 -3.201 1.00 0.00 C ATOM 107 NZ LYS A 7 -15.190 -9.624 -4.544 1.00 0.00 N ATOM 0 H LYS A 7 -13.164 -5.867 -0.732 1.00 0.00 H new ATOM 0 HA LYS A 7 -10.870 -7.373 0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.831 -6.481 -2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -10.716 -7.791 -2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.428 -9.144 -1.425 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.538 -7.793 -1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.485 -7.638 -3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.570 -9.132 -3.857 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.415 -10.299 -2.691 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.324 -8.803 -2.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.112 -10.092 -4.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.316 -8.727 -5.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.551 -10.242 -5.084 1.00 0.00 H new ATOM 121 N GLU A 8 -10.472 -4.403 -1.378 1.00 0.00 N ATOM 122 CA GLU A 8 -9.528 -3.330 -1.641 1.00 0.00 C ATOM 123 C GLU A 8 -8.893 -2.853 -0.336 1.00 0.00 C ATOM 124 O GLU A 8 -7.689 -2.604 -0.271 1.00 0.00 O ATOM 125 CB GLU A 8 -10.244 -2.177 -2.336 1.00 0.00 C ATOM 126 CG GLU A 8 -9.335 -1.032 -2.733 1.00 0.00 C ATOM 127 CD GLU A 8 -8.336 -1.424 -3.802 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.766 -1.826 -4.901 1.00 0.00 O ATOM 129 OE2 GLU A 8 -7.114 -1.320 -3.556 1.00 0.00 O ATOM 0 H GLU A 8 -11.443 -4.160 -1.574 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.737 -3.701 -2.293 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.741 -2.558 -3.228 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.022 -1.796 -1.675 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.941 -0.201 -3.094 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.799 -0.677 -1.853 1.00 0.00 H new ATOM 136 N VAL A 9 -9.706 -2.745 0.706 1.00 0.00 N ATOM 137 CA VAL A 9 -9.223 -2.325 2.010 1.00 0.00 C ATOM 138 C VAL A 9 -8.222 -3.347 2.526 1.00 0.00 C ATOM 139 O VAL A 9 -7.135 -2.994 2.987 1.00 0.00 O ATOM 140 CB VAL A 9 -10.377 -2.152 3.026 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.832 -1.984 4.434 1.00 0.00 C ATOM 142 CG2 VAL A 9 -11.243 -0.955 2.655 1.00 0.00 C ATOM 0 H VAL A 9 -10.706 -2.944 0.671 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.742 -1.353 1.898 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.992 -3.052 2.995 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.660 -1.864 5.133 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.252 -2.865 4.707 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.193 -1.102 4.474 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -12.049 -0.850 3.381 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.634 -0.051 2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.667 -1.106 1.662 1.00 0.00 H new ATOM 152 N ALA A 10 -8.582 -4.619 2.404 1.00 0.00 N ATOM 153 CA ALA A 10 -7.709 -5.701 2.823 1.00 0.00 C ATOM 154 C ALA A 10 -6.462 -5.732 1.947 1.00 0.00 C ATOM 155 O ALA A 10 -5.383 -6.122 2.389 1.00 0.00 O ATOM 156 CB ALA A 10 -8.440 -7.035 2.769 1.00 0.00 C ATOM 0 H ALA A 10 -9.475 -4.924 2.017 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.406 -5.527 3.856 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.767 -7.832 3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.304 -7.003 3.432 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.773 -7.227 1.749 1.00 0.00 H new ATOM 162 N GLN A 11 -6.625 -5.285 0.706 1.00 0.00 N ATOM 163 CA GLN A 11 -5.534 -5.223 -0.251 1.00 0.00 C ATOM 164 C GLN A 11 -4.533 -4.183 0.205 1.00 0.00 C ATOM 165 O GLN A 11 -3.339 -4.450 0.308 1.00 0.00 O ATOM 166 CB GLN A 11 -6.063 -4.841 -1.635 1.00 0.00 C ATOM 167 CG GLN A 11 -5.012 -4.895 -2.729 1.00 0.00 C ATOM 168 CD GLN A 11 -4.650 -6.311 -3.133 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.226 -7.119 -2.310 1.00 0.00 O ATOM 170 NE2 GLN A 11 -4.795 -6.610 -4.413 1.00 0.00 N ATOM 0 H GLN A 11 -7.518 -4.956 0.339 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.057 -6.201 -0.312 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.882 -5.510 -1.898 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.476 -3.833 -1.590 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.377 -4.356 -3.603 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.114 -4.379 -2.388 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.151 -5.909 -5.063 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.551 -7.541 -4.750 1.00 0.00 H new ATOM 179 N ALA A 12 -5.047 -2.993 0.485 1.00 0.00 N ATOM 180 CA ALA A 12 -4.222 -1.892 0.942 1.00 0.00 C ATOM 181 C ALA A 12 -3.548 -2.248 2.256 1.00 0.00 C ATOM 182 O ALA A 12 -2.365 -1.972 2.448 1.00 0.00 O ATOM 183 CB ALA A 12 -5.040 -0.627 1.086 1.00 0.00 C ATOM 0 H ALA A 12 -6.038 -2.769 0.402 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.450 -1.709 0.194 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.398 0.184 1.430 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.474 -0.362 0.122 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.838 -0.790 1.810 1.00 0.00 H new ATOM 189 N GLU A 13 -4.307 -2.889 3.141 1.00 0.00 N ATOM 190 CA GLU A 13 -3.790 -3.328 4.429 1.00 0.00 C ATOM 191 C GLU A 13 -2.661 -4.331 4.211 1.00 0.00 C ATOM 192 O GLU A 13 -1.638 -4.295 4.898 1.00 0.00 O ATOM 193 CB GLU A 13 -4.914 -3.951 5.257 1.00 0.00 C ATOM 194 CG GLU A 13 -5.717 -2.942 6.058 1.00 0.00 C ATOM 195 CD GLU A 13 -5.009 -2.517 7.325 1.00 0.00 C ATOM 196 OE1 GLU A 13 -4.786 -3.378 8.199 1.00 0.00 O ATOM 197 OE2 GLU A 13 -4.676 -1.325 7.458 1.00 0.00 O ATOM 0 H GLU A 13 -5.289 -3.116 2.985 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.396 -2.471 4.975 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.587 -4.490 4.591 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.486 -4.685 5.940 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.911 -2.064 5.441 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.685 -3.373 6.313 1.00 0.00 H new ATOM 204 N ALA A 14 -2.846 -5.203 3.222 1.00 0.00 N ATOM 205 CA ALA A 14 -1.843 -6.199 2.874 1.00 0.00 C ATOM 206 C ALA A 14 -0.604 -5.505 2.329 1.00 0.00 C ATOM 207 O ALA A 14 0.516 -5.796 2.755 1.00 0.00 O ATOM 208 CB ALA A 14 -2.397 -7.189 1.857 1.00 0.00 C ATOM 0 H ALA A 14 -3.687 -5.237 2.646 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.572 -6.758 3.770 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.631 -7.925 1.611 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.265 -7.696 2.278 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.692 -6.656 0.953 1.00 0.00 H new ATOM 214 N GLU A 15 -0.814 -4.561 1.407 1.00 0.00 N ATOM 215 CA GLU A 15 0.290 -3.802 0.837 1.00 0.00 C ATOM 216 C GLU A 15 1.043 -3.123 1.960 1.00 0.00 C ATOM 217 O GLU A 15 2.246 -3.286 2.093 1.00 0.00 O ATOM 218 CB GLU A 15 -0.193 -2.713 -0.132 1.00 0.00 C ATOM 219 CG GLU A 15 -0.978 -3.210 -1.326 1.00 0.00 C ATOM 220 CD GLU A 15 -1.645 -2.073 -2.090 1.00 0.00 C ATOM 221 OE1 GLU A 15 -1.320 -0.888 -1.825 1.00 0.00 O ATOM 222 OE2 GLU A 15 -2.491 -2.349 -2.963 1.00 0.00 O ATOM 0 H GLU A 15 -1.734 -4.309 1.045 1.00 0.00 H new ATOM 0 HA GLU A 15 0.920 -4.500 0.286 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.813 -2.007 0.421 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.675 -2.161 -0.493 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.312 -3.754 -1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.738 -3.915 -0.991 1.00 0.00 H new ATOM 229 N ASN A 16 0.298 -2.363 2.758 1.00 0.00 N ATOM 230 CA ASN A 16 0.842 -1.617 3.890 1.00 0.00 C ATOM 231 C ASN A 16 1.699 -2.505 4.787 1.00 0.00 C ATOM 232 O ASN A 16 2.794 -2.116 5.197 1.00 0.00 O ATOM 233 CB ASN A 16 -0.313 -1.006 4.693 1.00 0.00 C ATOM 234 CG ASN A 16 0.088 0.222 5.489 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.986 0.172 6.333 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.585 1.338 5.231 1.00 0.00 N ATOM 0 H ASN A 16 -0.708 -2.246 2.637 1.00 0.00 H new ATOM 0 HA ASN A 16 1.485 -0.825 3.506 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.119 -0.739 4.010 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.709 -1.758 5.375 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.366 2.195 5.739 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.321 1.338 4.525 1.00 0.00 H new ATOM 243 N TYR A 17 1.205 -3.705 5.070 1.00 0.00 N ATOM 244 CA TYR A 17 1.930 -4.661 5.900 1.00 0.00 C ATOM 245 C TYR A 17 3.255 -5.039 5.250 1.00 0.00 C ATOM 246 O TYR A 17 4.285 -5.141 5.917 1.00 0.00 O ATOM 247 CB TYR A 17 1.087 -5.921 6.111 1.00 0.00 C ATOM 248 CG TYR A 17 1.788 -6.999 6.909 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.176 -6.780 8.226 1.00 0.00 C ATOM 250 CD2 TYR A 17 2.064 -8.239 6.343 1.00 0.00 C ATOM 251 CE1 TYR A 17 2.816 -7.764 8.953 1.00 0.00 C ATOM 252 CE2 TYR A 17 2.703 -9.227 7.066 1.00 0.00 C ATOM 253 CZ TYR A 17 3.077 -8.985 8.369 1.00 0.00 C ATOM 254 OH TYR A 17 3.712 -9.968 9.090 1.00 0.00 O ATOM 0 H TYR A 17 0.302 -4.040 4.735 1.00 0.00 H new ATOM 0 HA TYR A 17 2.130 -4.193 6.864 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.163 -5.647 6.621 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.807 -6.326 5.139 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.974 -5.825 8.688 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.774 -8.433 5.321 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.111 -7.578 9.975 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.908 -10.185 6.612 1.00 0.00 H new ATOM 0 HH TYR A 17 3.818 -10.766 8.532 1.00 0.00 H new ATOM 264 N GLN A 18 3.215 -5.248 3.941 1.00 0.00 N ATOM 265 CA GLN A 18 4.403 -5.623 3.191 1.00 0.00 C ATOM 266 C GLN A 18 5.344 -4.440 3.017 1.00 0.00 C ATOM 267 O GLN A 18 6.555 -4.612 3.005 1.00 0.00 O ATOM 268 CB GLN A 18 4.029 -6.180 1.818 1.00 0.00 C ATOM 269 CG GLN A 18 3.266 -7.490 1.871 1.00 0.00 C ATOM 270 CD GLN A 18 3.004 -8.054 0.491 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.375 -7.409 -0.349 1.00 0.00 O ATOM 272 NE2 GLN A 18 3.491 -9.256 0.243 1.00 0.00 N ATOM 0 H GLN A 18 2.370 -5.164 3.377 1.00 0.00 H new ATOM 0 HA GLN A 18 4.914 -6.397 3.764 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.426 -5.441 1.289 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.939 -6.325 1.236 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.832 -8.215 2.457 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.317 -7.336 2.385 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.006 -9.757 0.967 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.352 -9.684 -0.672 1.00 0.00 H new ATOM 281 N LEU A 19 4.783 -3.247 2.867 1.00 0.00 N ATOM 282 CA LEU A 19 5.589 -2.048 2.674 1.00 0.00 C ATOM 283 C LEU A 19 6.481 -1.798 3.885 1.00 0.00 C ATOM 284 O LEU A 19 7.691 -1.654 3.745 1.00 0.00 O ATOM 285 CB LEU A 19 4.711 -0.818 2.422 1.00 0.00 C ATOM 286 CG LEU A 19 3.647 -0.966 1.334 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.007 0.372 1.043 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.219 -1.565 0.059 1.00 0.00 C ATOM 0 H LEU A 19 3.776 -3.084 2.875 1.00 0.00 H new ATOM 0 HA LEU A 19 6.213 -2.214 1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.214 -0.554 3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.358 0.018 2.158 1.00 0.00 H new ATOM 0 HG LEU A 19 2.888 -1.654 1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.251 0.253 0.267 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.539 0.756 1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.769 1.073 0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.430 -1.653 -0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.010 -0.920 -0.323 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.628 -2.553 0.273 1.00 0.00 H new ATOM 300 N GLU A 20 5.878 -1.756 5.070 1.00 0.00 N ATOM 301 CA GLU A 20 6.635 -1.527 6.299 1.00 0.00 C ATOM 302 C GLU A 20 7.669 -2.626 6.500 1.00 0.00 C ATOM 303 O GLU A 20 8.807 -2.363 6.894 1.00 0.00 O ATOM 304 CB GLU A 20 5.701 -1.462 7.510 1.00 0.00 C ATOM 305 CG GLU A 20 4.794 -0.239 7.533 1.00 0.00 C ATOM 306 CD GLU A 20 5.549 1.062 7.754 1.00 0.00 C ATOM 307 OE1 GLU A 20 6.795 1.041 7.809 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.891 2.120 7.878 1.00 0.00 O ATOM 0 H GLU A 20 4.874 -1.877 5.206 1.00 0.00 H new ATOM 0 HA GLU A 20 7.149 -0.570 6.205 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.083 -2.359 7.527 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.302 -1.472 8.419 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.250 -0.180 6.590 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.052 -0.360 8.322 1.00 0.00 H new ATOM 315 N GLN A 21 7.261 -3.852 6.208 1.00 0.00 N ATOM 316 CA GLN A 21 8.132 -5.011 6.334 1.00 0.00 C ATOM 317 C GLN A 21 9.302 -4.908 5.358 1.00 0.00 C ATOM 318 O GLN A 21 10.454 -5.155 5.722 1.00 0.00 O ATOM 319 CB GLN A 21 7.317 -6.278 6.083 1.00 0.00 C ATOM 320 CG GLN A 21 8.129 -7.559 6.073 1.00 0.00 C ATOM 321 CD GLN A 21 7.238 -8.783 6.056 1.00 0.00 C ATOM 322 OE1 GLN A 21 6.589 -9.102 7.053 1.00 0.00 O ATOM 323 NE2 GLN A 21 7.187 -9.466 4.926 1.00 0.00 N ATOM 0 H GLN A 21 6.321 -4.071 5.878 1.00 0.00 H new ATOM 0 HA GLN A 21 8.546 -5.050 7.341 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.547 -6.357 6.851 1.00 0.00 H new ATOM 0 HB3 GLN A 21 6.804 -6.181 5.126 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.781 -7.571 5.199 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.773 -7.589 6.952 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.741 -9.167 4.124 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.593 -10.292 4.856 1.00 0.00 H new ATOM 332 N GLU A 22 8.998 -4.524 4.125 1.00 0.00 N ATOM 333 CA GLU A 22 10.008 -4.368 3.095 1.00 0.00 C ATOM 334 C GLU A 22 10.945 -3.221 3.459 1.00 0.00 C ATOM 335 O GLU A 22 12.161 -3.332 3.312 1.00 0.00 O ATOM 336 CB GLU A 22 9.334 -4.099 1.749 1.00 0.00 C ATOM 337 CG GLU A 22 10.227 -4.357 0.553 1.00 0.00 C ATOM 338 CD GLU A 22 10.495 -5.831 0.320 1.00 0.00 C ATOM 339 OE1 GLU A 22 9.943 -6.675 1.055 1.00 0.00 O ATOM 340 OE2 GLU A 22 11.253 -6.157 -0.618 1.00 0.00 O ATOM 0 H GLU A 22 8.049 -4.314 3.815 1.00 0.00 H new ATOM 0 HA GLU A 22 10.592 -5.285 3.019 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.445 -4.724 1.668 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.998 -3.062 1.723 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.764 -3.933 -0.338 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.175 -3.839 0.696 1.00 0.00 H new ATOM 347 N VAL A 23 10.365 -2.128 3.958 1.00 0.00 N ATOM 348 CA VAL A 23 11.138 -0.965 4.370 1.00 0.00 C ATOM 349 C VAL A 23 12.116 -1.348 5.475 1.00 0.00 C ATOM 350 O VAL A 23 13.284 -0.979 5.419 1.00 0.00 O ATOM 351 CB VAL A 23 10.226 0.196 4.842 1.00 0.00 C ATOM 352 CG1 VAL A 23 11.019 1.239 5.617 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.539 0.849 3.649 1.00 0.00 C ATOM 0 H VAL A 23 9.358 -2.028 4.085 1.00 0.00 H new ATOM 0 HA VAL A 23 11.694 -0.614 3.501 1.00 0.00 H new ATOM 0 HB VAL A 23 9.470 -0.223 5.506 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.352 2.041 5.935 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.472 0.775 6.493 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.801 1.649 4.979 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.902 1.662 3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.292 1.244 2.967 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.931 0.109 3.129 1.00 0.00 H new ATOM 363 N ALA A 24 11.640 -2.108 6.457 1.00 0.00 N ATOM 364 CA ALA A 24 12.492 -2.554 7.555 1.00 0.00 C ATOM 365 C ALA A 24 13.678 -3.341 7.020 1.00 0.00 C ATOM 366 O ALA A 24 14.819 -3.110 7.413 1.00 0.00 O ATOM 367 CB ALA A 24 11.710 -3.409 8.536 1.00 0.00 C ATOM 0 H ALA A 24 10.673 -2.427 6.515 1.00 0.00 H new ATOM 0 HA ALA A 24 12.856 -1.669 8.078 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.367 -3.729 9.345 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.885 -2.828 8.948 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.316 -4.285 8.021 1.00 0.00 H new ATOM 373 N GLN A 25 13.391 -4.266 6.110 1.00 0.00 N ATOM 374 CA GLN A 25 14.422 -5.091 5.500 1.00 0.00 C ATOM 375 C GLN A 25 15.434 -4.219 4.759 1.00 0.00 C ATOM 376 O GLN A 25 16.641 -4.352 4.954 1.00 0.00 O ATOM 377 CB GLN A 25 13.794 -6.102 4.534 1.00 0.00 C ATOM 378 CG GLN A 25 14.798 -7.081 3.935 1.00 0.00 C ATOM 379 CD GLN A 25 14.199 -7.965 2.854 1.00 0.00 C ATOM 380 OE1 GLN A 25 14.856 -8.871 2.337 1.00 0.00 O ATOM 381 NE2 GLN A 25 12.954 -7.702 2.491 1.00 0.00 N ATOM 0 H GLN A 25 12.446 -4.462 5.779 1.00 0.00 H new ATOM 0 HA GLN A 25 14.940 -5.634 6.290 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.022 -6.663 5.060 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.300 -5.562 3.726 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.635 -6.522 3.516 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.200 -7.710 4.729 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.441 -6.944 2.941 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.508 -8.257 1.761 1.00 0.00 H new ATOM 390 N LEU A 26 14.934 -3.323 3.912 1.00 0.00 N ATOM 391 CA LEU A 26 15.798 -2.436 3.143 1.00 0.00 C ATOM 392 C LEU A 26 16.600 -1.511 4.053 1.00 0.00 C ATOM 393 O LEU A 26 17.805 -1.381 3.885 1.00 0.00 O ATOM 394 CB LEU A 26 14.990 -1.610 2.142 1.00 0.00 C ATOM 395 CG LEU A 26 14.192 -2.417 1.114 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.589 -1.494 0.066 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.075 -3.467 0.453 1.00 0.00 C ATOM 0 H LEU A 26 13.937 -3.193 3.742 1.00 0.00 H new ATOM 0 HA LEU A 26 16.496 -3.067 2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.298 -0.975 2.696 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.673 -0.949 1.608 1.00 0.00 H new ATOM 0 HG LEU A 26 13.382 -2.928 1.634 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.025 -2.084 -0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.923 -0.780 0.550 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.386 -0.956 -0.447 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.489 -4.030 -0.274 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.907 -2.977 -0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.462 -4.147 1.212 1.00 0.00 H new ATOM 409 N GLU A 27 15.932 -0.883 5.015 1.00 0.00 N ATOM 410 CA GLU A 27 16.597 0.021 5.953 1.00 0.00 C ATOM 411 C GLU A 27 17.699 -0.697 6.719 1.00 0.00 C ATOM 412 O GLU A 27 18.776 -0.147 6.950 1.00 0.00 O ATOM 413 CB GLU A 27 15.586 0.592 6.952 1.00 0.00 C ATOM 414 CG GLU A 27 14.698 1.690 6.387 1.00 0.00 C ATOM 415 CD GLU A 27 15.422 3.013 6.240 1.00 0.00 C ATOM 416 OE1 GLU A 27 16.615 3.094 6.606 1.00 0.00 O ATOM 417 OE2 GLU A 27 14.798 3.984 5.765 1.00 0.00 O ATOM 0 H GLU A 27 14.928 -0.982 5.168 1.00 0.00 H new ATOM 0 HA GLU A 27 17.038 0.831 5.372 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.954 -0.219 7.315 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.126 0.985 7.813 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.318 1.379 5.414 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.834 1.824 7.039 1.00 0.00 H new ATOM 424 N HIS A 28 17.412 -1.924 7.117 1.00 0.00 N ATOM 425 CA HIS A 28 18.354 -2.731 7.873 1.00 0.00 C ATOM 426 C HIS A 28 19.549 -3.149 7.016 1.00 0.00 C ATOM 427 O HIS A 28 20.691 -3.110 7.473 1.00 0.00 O ATOM 428 CB HIS A 28 17.631 -3.956 8.441 1.00 0.00 C ATOM 429 CG HIS A 28 18.494 -4.861 9.256 1.00 0.00 C ATOM 430 ND1 HIS A 28 19.341 -4.435 10.255 1.00 0.00 N ATOM 431 CD2 HIS A 28 18.610 -6.205 9.211 1.00 0.00 C ATOM 432 CE1 HIS A 28 19.934 -5.514 10.776 1.00 0.00 C ATOM 433 NE2 HIS A 28 19.525 -6.618 10.178 1.00 0.00 N ATOM 0 H HIS A 28 16.524 -2.388 6.926 1.00 0.00 H new ATOM 0 HA HIS A 28 18.746 -2.132 8.695 1.00 0.00 H new ATOM 0 HB2 HIS A 28 16.798 -3.617 9.057 1.00 0.00 H new ATOM 0 HB3 HIS A 28 17.206 -4.527 7.615 1.00 0.00 H new ATOM 0 HD2 HIS A 28 18.078 -6.857 8.533 1.00 0.00 H new ATOM 0 HE1 HIS A 28 20.654 -5.486 11.581 1.00 0.00 H new ATOM 0 HE2 HIS A 28 19.818 -7.574 10.381 1.00 0.00 H new ATOM 441 N GLU A 29 19.286 -3.551 5.782 1.00 0.00 N ATOM 442 CA GLU A 29 20.353 -3.978 4.881 1.00 0.00 C ATOM 443 C GLU A 29 21.126 -2.783 4.329 1.00 0.00 C ATOM 444 O GLU A 29 22.325 -2.869 4.066 1.00 0.00 O ATOM 445 CB GLU A 29 19.780 -4.807 3.729 1.00 0.00 C ATOM 446 CG GLU A 29 19.134 -6.113 4.174 1.00 0.00 C ATOM 447 CD GLU A 29 20.117 -7.084 4.803 1.00 0.00 C ATOM 448 OE1 GLU A 29 21.314 -6.749 4.912 1.00 0.00 O ATOM 449 OE2 GLU A 29 19.692 -8.195 5.189 1.00 0.00 O ATOM 0 H GLU A 29 18.349 -3.592 5.380 1.00 0.00 H new ATOM 0 HA GLU A 29 21.045 -4.594 5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.040 -4.209 3.196 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.579 -5.030 3.022 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.342 -5.893 4.890 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.663 -6.589 3.314 1.00 0.00 H new ATOM 456 N CYS A 30 20.430 -1.674 4.149 1.00 0.00 N ATOM 457 CA CYS A 30 21.040 -0.460 3.617 1.00 0.00 C ATOM 458 C CYS A 30 21.879 0.239 4.683 1.00 0.00 C ATOM 459 O CYS A 30 22.969 0.745 4.400 1.00 0.00 O ATOM 460 CB CYS A 30 19.957 0.485 3.081 1.00 0.00 C ATOM 461 SG CYS A 30 20.590 1.978 2.252 1.00 0.00 S ATOM 0 H CYS A 30 19.437 -1.586 4.364 1.00 0.00 H new ATOM 0 HA CYS A 30 21.701 -0.738 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.329 -0.065 2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.318 0.790 3.910 1.00 0.00 H new ATOM 466 N GLY A 31 21.378 0.258 5.909 1.00 0.00 N ATOM 467 CA GLY A 31 22.095 0.890 6.993 1.00 0.00 C ATOM 468 C GLY A 31 22.178 -0.003 8.211 1.00 0.00 C ATOM 469 O GLY A 31 21.494 0.230 9.210 1.00 0.00 O ATOM 0 H GLY A 31 20.483 -0.155 6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 31 23.101 1.147 6.662 1.00 0.00 H new ATOM 0 HA3 GLY A 31 21.600 1.823 7.260 1.00 0.00 H new HETATM 473 N NH2 A 32 23.005 -1.032 8.133 1.00 0.00 N TER 476 NH2 A 32 HETATM 477 C ACE B 0 -21.466 -0.894 4.361 1.00 0.00 C HETATM 478 O ACE B 0 -22.218 -0.859 3.386 1.00 0.00 O HETATM 479 CH3 ACE B 0 -21.245 -2.189 5.132 1.00 0.00 C HETATM 0 H1 ACE B 0 -20.189 -2.455 5.101 1.00 0.00 H new HETATM 0 H2 ACE B 0 -21.554 -2.053 6.168 1.00 0.00 H new HETATM 0 H3 ACE B 0 -21.834 -2.987 4.680 1.00 0.00 H new ATOM 483 N GLU B 1 -20.809 0.169 4.799 1.00 0.00 N ATOM 484 CA GLU B 1 -20.932 1.464 4.149 1.00 0.00 C ATOM 485 C GLU B 1 -19.864 1.624 3.074 1.00 0.00 C ATOM 486 O GLU B 1 -18.666 1.622 3.364 1.00 0.00 O ATOM 487 CB GLU B 1 -20.848 2.589 5.184 1.00 0.00 C ATOM 488 CG GLU B 1 -20.967 4.000 4.612 1.00 0.00 C ATOM 489 CD GLU B 1 -22.215 4.211 3.778 1.00 0.00 C ATOM 490 OE1 GLU B 1 -22.238 3.777 2.614 1.00 0.00 O ATOM 491 OE2 GLU B 1 -23.185 4.803 4.289 1.00 0.00 O ATOM 0 H GLU B 1 -20.183 0.160 5.605 1.00 0.00 H new ATOM 0 HA GLU B 1 -21.907 1.523 3.665 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.637 2.444 5.921 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -19.899 2.506 5.713 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -20.962 4.718 5.432 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -20.090 4.210 3.999 1.00 0.00 H new ATOM 498 N VAL B 2 -20.319 1.767 1.839 1.00 0.00 N ATOM 499 CA VAL B 2 -19.437 1.939 0.695 1.00 0.00 C ATOM 500 C VAL B 2 -18.554 3.169 0.876 1.00 0.00 C ATOM 501 O VAL B 2 -17.332 3.092 0.763 1.00 0.00 O ATOM 502 CB VAL B 2 -20.247 2.064 -0.622 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.362 2.530 -1.765 1.00 0.00 C ATOM 504 CG2 VAL B 2 -20.899 0.736 -0.977 1.00 0.00 C ATOM 0 H VAL B 2 -21.311 1.767 1.601 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.804 1.054 0.630 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.027 2.809 -0.464 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -19.956 2.609 -2.676 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -18.938 3.504 -1.523 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.557 1.812 -1.918 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.463 0.844 -1.904 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.129 -0.024 -1.107 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.573 0.436 -0.175 1.00 0.00 H new ATOM 514 N GLN B 3 -19.185 4.297 1.174 1.00 0.00 N ATOM 515 CA GLN B 3 -18.470 5.550 1.383 1.00 0.00 C ATOM 516 C GLN B 3 -17.434 5.396 2.494 1.00 0.00 C ATOM 517 O GLN B 3 -16.305 5.871 2.376 1.00 0.00 O ATOM 518 CB GLN B 3 -19.468 6.658 1.725 1.00 0.00 C ATOM 519 CG GLN B 3 -18.854 8.047 1.797 1.00 0.00 C ATOM 520 CD GLN B 3 -18.785 8.582 3.215 1.00 0.00 C ATOM 521 OE1 GLN B 3 -18.006 8.102 4.038 1.00 0.00 O ATOM 522 NE2 GLN B 3 -19.612 9.568 3.516 1.00 0.00 N ATOM 0 H GLN B 3 -20.197 4.370 1.277 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.943 5.818 0.467 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.261 6.661 0.977 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.935 6.429 2.683 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.850 8.019 1.374 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -19.439 8.731 1.183 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -20.243 9.939 2.806 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.619 9.958 4.459 1.00 0.00 H new ATOM 531 N ALA B 4 -17.833 4.706 3.555 1.00 0.00 N ATOM 532 CA ALA B 4 -16.969 4.453 4.700 1.00 0.00 C ATOM 533 C ALA B 4 -15.699 3.708 4.292 1.00 0.00 C ATOM 534 O ALA B 4 -14.601 4.024 4.752 1.00 0.00 O ATOM 535 CB ALA B 4 -17.731 3.651 5.743 1.00 0.00 C ATOM 0 H ALA B 4 -18.767 4.305 3.645 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.669 5.413 5.119 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -17.085 3.462 6.600 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -18.607 4.214 6.066 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -18.049 2.702 5.311 1.00 0.00 H new ATOM 541 N LEU B 5 -15.857 2.712 3.432 1.00 0.00 N ATOM 542 CA LEU B 5 -14.728 1.917 2.973 1.00 0.00 C ATOM 543 C LEU B 5 -13.863 2.705 1.999 1.00 0.00 C ATOM 544 O LEU B 5 -12.648 2.530 1.965 1.00 0.00 O ATOM 545 CB LEU B 5 -15.214 0.617 2.330 1.00 0.00 C ATOM 546 CG LEU B 5 -15.990 -0.313 3.263 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.511 -1.514 2.494 1.00 0.00 C ATOM 548 CD2 LEU B 5 -15.113 -0.754 4.428 1.00 0.00 C ATOM 0 H LEU B 5 -16.756 2.435 3.038 1.00 0.00 H new ATOM 0 HA LEU B 5 -14.116 1.668 3.840 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.848 0.865 1.479 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.351 0.078 1.939 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.843 0.231 3.669 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -17.062 -2.168 3.170 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.173 -1.176 1.697 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.673 -2.061 2.062 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -15.682 -1.415 5.082 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -14.240 -1.284 4.046 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.789 0.121 4.991 1.00 0.00 H new ATOM 560 N LYS B 6 -14.486 3.590 1.227 1.00 0.00 N ATOM 561 CA LYS B 6 -13.756 4.415 0.272 1.00 0.00 C ATOM 562 C LYS B 6 -12.780 5.321 1.006 1.00 0.00 C ATOM 563 O LYS B 6 -11.659 5.548 0.551 1.00 0.00 O ATOM 564 CB LYS B 6 -14.723 5.243 -0.570 1.00 0.00 C ATOM 565 CG LYS B 6 -15.582 4.395 -1.494 1.00 0.00 C ATOM 566 CD LYS B 6 -16.618 5.224 -2.236 1.00 0.00 C ATOM 567 CE LYS B 6 -15.985 6.121 -3.289 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.007 6.761 -4.160 1.00 0.00 N ATOM 0 H LYS B 6 -15.493 3.754 1.244 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.194 3.762 -0.396 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.370 5.819 0.091 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.156 5.959 -1.165 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.943 3.885 -2.215 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.086 3.623 -0.912 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.340 4.560 -2.712 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.170 5.836 -1.523 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.391 6.893 -2.799 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.301 5.534 -3.902 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.535 7.364 -4.864 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -17.557 6.025 -4.647 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.644 7.342 -3.578 1.00 0.00 H new ATOM 582 N LYS B 7 -13.206 5.818 2.163 1.00 0.00 N ATOM 583 CA LYS B 7 -12.354 6.680 2.975 1.00 0.00 C ATOM 584 C LYS B 7 -11.191 5.862 3.513 1.00 0.00 C ATOM 585 O LYS B 7 -10.063 6.342 3.607 1.00 0.00 O ATOM 586 CB LYS B 7 -13.127 7.308 4.143 1.00 0.00 C ATOM 587 CG LYS B 7 -14.508 7.836 3.782 1.00 0.00 C ATOM 588 CD LYS B 7 -14.502 8.670 2.509 1.00 0.00 C ATOM 589 CE LYS B 7 -13.590 9.879 2.624 1.00 0.00 C ATOM 590 NZ LYS B 7 -13.634 10.710 1.393 1.00 0.00 N ATOM 0 H LYS B 7 -14.130 5.640 2.557 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.990 7.492 2.345 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.233 6.564 4.933 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -12.536 8.127 4.553 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -15.193 6.997 3.659 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -14.889 8.440 4.606 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.179 8.051 1.672 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.517 9.001 2.288 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.888 10.481 3.482 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -12.567 9.549 2.806 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -13.001 11.528 1.503 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -13.326 10.141 0.579 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -14.606 11.044 1.234 1.00 0.00 H new ATOM 604 N ARG B 8 -11.481 4.607 3.840 1.00 0.00 N ATOM 605 CA ARG B 8 -10.475 3.690 4.347 1.00 0.00 C ATOM 606 C ARG B 8 -9.423 3.430 3.276 1.00 0.00 C ATOM 607 O ARG B 8 -8.222 3.477 3.542 1.00 0.00 O ATOM 608 CB ARG B 8 -11.131 2.374 4.758 1.00 0.00 C ATOM 609 CG ARG B 8 -10.178 1.378 5.387 1.00 0.00 C ATOM 610 CD ARG B 8 -9.803 1.777 6.804 1.00 0.00 C ATOM 611 NE ARG B 8 -8.982 0.755 7.463 1.00 0.00 N ATOM 612 CZ ARG B 8 -9.401 -0.484 7.731 1.00 0.00 C ATOM 613 NH1 ARG B 8 -10.667 -0.824 7.508 1.00 0.00 N ATOM 614 NH2 ARG B 8 -8.559 -1.370 8.254 1.00 0.00 N ATOM 0 H ARG B 8 -12.414 4.202 3.761 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.995 4.136 5.218 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.935 2.586 5.462 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.588 1.918 3.880 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.638 0.390 5.397 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.276 1.303 4.779 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.259 2.721 6.783 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.710 1.944 7.386 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.031 1.007 7.733 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -11.321 -0.138 7.131 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.984 -1.771 7.714 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.594 -1.103 8.450 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.878 -2.317 8.459 1.00 0.00 H new ATOM 628 N VAL B 9 -9.896 3.168 2.062 1.00 0.00 N ATOM 629 CA VAL B 9 -9.019 2.908 0.931 1.00 0.00 C ATOM 630 C VAL B 9 -8.090 4.093 0.682 1.00 0.00 C ATOM 631 O VAL B 9 -6.883 3.919 0.523 1.00 0.00 O ATOM 632 CB VAL B 9 -9.826 2.613 -0.355 1.00 0.00 C ATOM 633 CG1 VAL B 9 -8.905 2.447 -1.555 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.684 1.371 -0.176 1.00 0.00 C ATOM 0 H VAL B 9 -10.890 3.131 1.838 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.425 2.029 1.181 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.479 3.466 -0.541 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.500 2.241 -2.445 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.334 3.363 -1.705 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.220 1.618 -1.376 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.244 1.180 -1.092 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.045 0.516 0.043 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.379 1.525 0.649 1.00 0.00 H new ATOM 644 N GLN B 10 -8.659 5.294 0.657 1.00 0.00 N ATOM 645 CA GLN B 10 -7.885 6.509 0.430 1.00 0.00 C ATOM 646 C GLN B 10 -6.848 6.725 1.525 1.00 0.00 C ATOM 647 O GLN B 10 -5.705 7.086 1.239 1.00 0.00 O ATOM 648 CB GLN B 10 -8.808 7.726 0.351 1.00 0.00 C ATOM 649 CG GLN B 10 -9.763 7.695 -0.832 1.00 0.00 C ATOM 650 CD GLN B 10 -9.046 7.719 -2.166 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.356 6.772 -2.532 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.190 8.812 -2.894 1.00 0.00 N ATOM 0 H GLN B 10 -9.658 5.452 0.792 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.362 6.389 -0.519 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.387 7.792 1.272 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.200 8.629 0.292 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.379 6.798 -0.772 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.437 8.550 -0.772 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -9.772 9.578 -2.555 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -8.719 8.890 -3.795 1.00 0.00 H new ATOM 661 N ALA B 11 -7.248 6.497 2.771 1.00 0.00 N ATOM 662 CA ALA B 11 -6.351 6.665 3.907 1.00 0.00 C ATOM 663 C ALA B 11 -5.176 5.703 3.811 1.00 0.00 C ATOM 664 O ALA B 11 -4.027 6.077 4.061 1.00 0.00 O ATOM 665 CB ALA B 11 -7.105 6.455 5.211 1.00 0.00 C ATOM 0 H ALA B 11 -8.190 6.195 3.020 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.961 7.683 3.890 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -6.422 6.584 6.051 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.913 7.183 5.285 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -7.521 5.448 5.233 1.00 0.00 H new ATOM 671 N LEU B 12 -5.471 4.468 3.433 1.00 0.00 N ATOM 672 CA LEU B 12 -4.450 3.450 3.286 1.00 0.00 C ATOM 673 C LEU B 12 -3.555 3.762 2.104 1.00 0.00 C ATOM 674 O LEU B 12 -2.349 3.828 2.253 1.00 0.00 O ATOM 675 CB LEU B 12 -5.076 2.067 3.104 1.00 0.00 C ATOM 676 CG LEU B 12 -5.665 1.445 4.367 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.653 0.341 4.019 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.547 0.887 5.228 1.00 0.00 C ATOM 0 H LEU B 12 -6.416 4.149 3.222 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.852 3.446 4.197 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.863 2.139 2.353 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.317 1.393 2.707 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.199 2.219 4.919 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.059 -0.086 4.936 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.465 0.755 3.421 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.144 -0.437 3.450 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.969 0.443 6.130 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.003 0.126 4.669 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.865 1.691 5.505 1.00 0.00 H new ATOM 690 N LYS B 13 -4.154 3.959 0.935 1.00 0.00 N ATOM 691 CA LYS B 13 -3.396 4.262 -0.278 1.00 0.00 C ATOM 692 C LYS B 13 -2.454 5.441 -0.078 1.00 0.00 C ATOM 693 O LYS B 13 -1.324 5.412 -0.556 1.00 0.00 O ATOM 694 CB LYS B 13 -4.342 4.532 -1.446 1.00 0.00 C ATOM 695 CG LYS B 13 -4.542 3.326 -2.361 1.00 0.00 C ATOM 696 CD LYS B 13 -4.955 2.081 -1.587 1.00 0.00 C ATOM 697 CE LYS B 13 -5.136 0.874 -2.503 1.00 0.00 C ATOM 698 NZ LYS B 13 -3.853 0.415 -3.107 1.00 0.00 N ATOM 0 H LYS B 13 -5.164 3.915 0.799 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.786 3.388 -0.508 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.310 4.845 -1.054 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.952 5.363 -2.034 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.304 3.559 -3.105 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.618 3.125 -2.903 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.200 1.855 -0.834 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -5.887 2.276 -1.056 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.580 0.056 -1.936 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -5.837 1.128 -3.298 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -3.880 0.566 -4.136 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -3.064 0.956 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -3.718 -0.597 -2.909 1.00 0.00 H new ATOM 712 N ALA B 14 -2.911 6.459 0.637 1.00 0.00 N ATOM 713 CA ALA B 14 -2.082 7.629 0.903 1.00 0.00 C ATOM 714 C ALA B 14 -0.855 7.241 1.724 1.00 0.00 C ATOM 715 O ALA B 14 0.269 7.633 1.405 1.00 0.00 O ATOM 716 CB ALA B 14 -2.884 8.705 1.622 1.00 0.00 C ATOM 0 H ALA B 14 -3.846 6.500 1.042 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.746 8.033 -0.052 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.247 9.569 1.811 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.728 9.006 1.001 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.252 8.312 2.570 1.00 0.00 H new ATOM 722 N ARG B 15 -1.078 6.441 2.764 1.00 0.00 N ATOM 723 CA ARG B 15 0.009 5.968 3.618 1.00 0.00 C ATOM 724 C ARG B 15 0.869 4.973 2.847 1.00 0.00 C ATOM 725 O ARG B 15 2.099 4.972 2.949 1.00 0.00 O ATOM 726 CB ARG B 15 -0.565 5.311 4.882 1.00 0.00 C ATOM 727 CG ARG B 15 0.467 4.592 5.738 1.00 0.00 C ATOM 728 CD ARG B 15 1.328 5.560 6.531 1.00 0.00 C ATOM 729 NE ARG B 15 2.427 4.865 7.199 1.00 0.00 N ATOM 730 CZ ARG B 15 3.208 5.416 8.126 1.00 0.00 C ATOM 731 NH1 ARG B 15 2.952 6.635 8.584 1.00 0.00 N ATOM 732 NH2 ARG B 15 4.216 4.725 8.639 1.00 0.00 N ATOM 0 H ARG B 15 -2.002 6.106 3.036 1.00 0.00 H new ATOM 0 HA ARG B 15 0.628 6.814 3.917 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.051 6.077 5.486 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -1.336 4.599 4.589 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -0.041 3.914 6.424 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.104 3.981 5.099 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.729 6.324 5.865 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.715 6.073 7.272 1.00 0.00 H new ATOM 0 HE ARG B 15 2.607 3.896 6.938 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.152 7.157 8.226 1.00 0.00 H new ATOM 0 HH12 ARG B 15 3.555 7.050 9.294 1.00 0.00 H new ATOM 0 HH21 ARG B 15 4.393 3.771 8.324 1.00 0.00 H new ATOM 0 HH22 ARG B 15 4.814 5.147 9.349 1.00 0.00 H new ATOM 746 N ASN B 16 0.201 4.142 2.063 1.00 0.00 N ATOM 747 CA ASN B 16 0.847 3.139 1.245 1.00 0.00 C ATOM 748 C ASN B 16 1.756 3.796 0.228 1.00 0.00 C ATOM 749 O ASN B 16 2.868 3.339 -0.005 1.00 0.00 O ATOM 750 CB ASN B 16 -0.210 2.302 0.523 1.00 0.00 C ATOM 751 CG ASN B 16 -0.807 1.211 1.390 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.133 1.423 2.553 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.994 0.042 0.816 1.00 0.00 N ATOM 0 H ASN B 16 -0.815 4.148 1.979 1.00 0.00 H new ATOM 0 HA ASN B 16 1.445 2.494 1.888 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.008 2.958 0.176 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.237 1.849 -0.362 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.422 -0.721 1.341 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.711 -0.101 -0.154 1.00 0.00 H new ATOM 760 N TYR B 17 1.272 4.875 -0.370 1.00 0.00 N ATOM 761 CA TYR B 17 2.036 5.603 -1.368 1.00 0.00 C ATOM 762 C TYR B 17 3.364 6.064 -0.791 1.00 0.00 C ATOM 763 O TYR B 17 4.418 5.823 -1.378 1.00 0.00 O ATOM 764 CB TYR B 17 1.257 6.810 -1.878 1.00 0.00 C ATOM 765 CG TYR B 17 1.873 7.422 -3.113 1.00 0.00 C ATOM 766 CD1 TYR B 17 1.945 6.700 -4.295 1.00 0.00 C ATOM 767 CD2 TYR B 17 2.394 8.712 -3.097 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.517 7.240 -5.428 1.00 0.00 C ATOM 769 CE2 TYR B 17 2.966 9.261 -4.228 1.00 0.00 C ATOM 770 CZ TYR B 17 3.025 8.522 -5.390 1.00 0.00 C ATOM 771 OH TYR B 17 3.597 9.063 -6.517 1.00 0.00 O ATOM 0 H TYR B 17 0.349 5.266 -0.179 1.00 0.00 H new ATOM 0 HA TYR B 17 2.222 4.926 -2.202 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.233 6.509 -2.099 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.206 7.563 -1.091 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.546 5.697 -4.329 1.00 0.00 H new ATOM 0 HD2 TYR B 17 2.351 9.292 -2.187 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.567 6.663 -6.339 1.00 0.00 H new ATOM 0 HE2 TYR B 17 3.365 10.264 -4.202 1.00 0.00 H new ATOM 0 HH TYR B 17 3.904 9.973 -6.323 1.00 0.00 H new ATOM 781 N ALA B 18 3.303 6.718 0.362 1.00 0.00 N ATOM 782 CA ALA B 18 4.506 7.212 1.024 1.00 0.00 C ATOM 783 C ALA B 18 5.474 6.071 1.326 1.00 0.00 C ATOM 784 O ALA B 18 6.673 6.179 1.070 1.00 0.00 O ATOM 785 CB ALA B 18 4.149 7.950 2.298 1.00 0.00 C ATOM 0 H ALA B 18 2.435 6.919 0.858 1.00 0.00 H new ATOM 0 HA ALA B 18 5.000 7.907 0.345 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.059 8.311 2.777 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.505 8.796 2.060 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.626 7.275 2.975 1.00 0.00 H new ATOM 791 N ALA B 19 4.943 4.974 1.858 1.00 0.00 N ATOM 792 CA ALA B 19 5.759 3.810 2.182 1.00 0.00 C ATOM 793 C ALA B 19 6.351 3.202 0.913 1.00 0.00 C ATOM 794 O ALA B 19 7.494 2.753 0.908 1.00 0.00 O ATOM 795 CB ALA B 19 4.935 2.779 2.940 1.00 0.00 C ATOM 0 H ALA B 19 3.952 4.867 2.073 1.00 0.00 H new ATOM 0 HA ALA B 19 6.581 4.130 2.822 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.558 1.916 3.175 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.562 3.220 3.865 1.00 0.00 H new ATOM 0 HB3 ALA B 19 4.093 2.462 2.324 1.00 0.00 H new ATOM 801 N LYS B 20 5.580 3.213 -0.170 1.00 0.00 N ATOM 802 CA LYS B 20 6.046 2.679 -1.446 1.00 0.00 C ATOM 803 C LYS B 20 7.203 3.522 -1.976 1.00 0.00 C ATOM 804 O LYS B 20 8.139 2.995 -2.579 1.00 0.00 O ATOM 805 CB LYS B 20 4.902 2.619 -2.463 1.00 0.00 C ATOM 806 CG LYS B 20 3.908 1.506 -2.173 1.00 0.00 C ATOM 807 CD LYS B 20 2.657 1.613 -3.027 1.00 0.00 C ATOM 808 CE LYS B 20 1.647 0.541 -2.645 1.00 0.00 C ATOM 809 NZ LYS B 20 0.334 0.735 -3.312 1.00 0.00 N ATOM 0 H LYS B 20 4.631 3.585 -0.190 1.00 0.00 H new ATOM 0 HA LYS B 20 6.403 1.661 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.378 3.575 -2.469 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.317 2.477 -3.461 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.384 0.542 -2.350 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.630 1.536 -1.120 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.211 2.600 -2.904 1.00 0.00 H new ATOM 0 HD3 LYS B 20 2.920 1.512 -4.080 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.044 -0.439 -2.909 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.507 0.547 -1.564 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -0.329 -0.000 -2.994 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -0.045 1.672 -3.067 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 0.455 0.669 -4.343 1.00 0.00 H new ATOM 823 N GLN B 21 7.158 4.828 -1.712 1.00 0.00 N ATOM 824 CA GLN B 21 8.235 5.720 -2.130 1.00 0.00 C ATOM 825 C GLN B 21 9.461 5.396 -1.299 1.00 0.00 C ATOM 826 O GLN B 21 10.584 5.448 -1.783 1.00 0.00 O ATOM 827 CB GLN B 21 7.867 7.199 -1.943 1.00 0.00 C ATOM 828 CG GLN B 21 6.553 7.607 -2.588 1.00 0.00 C ATOM 829 CD GLN B 21 6.452 7.184 -4.036 1.00 0.00 C ATOM 830 OE1 GLN B 21 7.186 7.669 -4.899 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.537 6.270 -4.302 1.00 0.00 N ATOM 0 H GLN B 21 6.394 5.287 -1.215 1.00 0.00 H new ATOM 0 HA GLN B 21 8.423 5.566 -3.193 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.816 7.416 -0.876 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.666 7.814 -2.356 1.00 0.00 H new ATOM 0 HG2 GLN B 21 5.727 7.168 -2.028 1.00 0.00 H new ATOM 0 HG3 GLN B 21 6.443 8.689 -2.522 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.954 5.899 -3.552 1.00 0.00 H new ATOM 0 HE22 GLN B 21 5.414 5.935 -5.257 1.00 0.00 H new ATOM 840 N LYS B 22 9.223 5.021 -0.047 1.00 0.00 N ATOM 841 CA LYS B 22 10.298 4.641 0.849 1.00 0.00 C ATOM 842 C LYS B 22 10.971 3.386 0.321 1.00 0.00 C ATOM 843 O LYS B 22 12.194 3.311 0.255 1.00 0.00 O ATOM 844 CB LYS B 22 9.773 4.405 2.268 1.00 0.00 C ATOM 845 CG LYS B 22 9.652 5.672 3.093 1.00 0.00 C ATOM 846 CD LYS B 22 10.281 5.495 4.468 1.00 0.00 C ATOM 847 CE LYS B 22 11.767 5.167 4.375 1.00 0.00 C ATOM 848 NZ LYS B 22 12.403 5.086 5.718 1.00 0.00 N ATOM 0 H LYS B 22 8.292 4.973 0.367 1.00 0.00 H new ATOM 0 HA LYS B 22 11.023 5.454 0.893 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.796 3.926 2.209 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.438 3.710 2.781 1.00 0.00 H new ATOM 0 HG2 LYS B 22 10.138 6.497 2.571 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.601 5.939 3.203 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.146 6.407 5.049 1.00 0.00 H new ATOM 0 HD3 LYS B 22 9.766 4.697 5.003 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.897 4.219 3.854 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.270 5.929 3.780 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 13.423 4.912 5.609 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 12.257 5.982 6.226 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 11.974 4.308 6.259 1.00 0.00 H new ATOM 862 N VAL B 23 10.157 2.416 -0.081 1.00 0.00 N ATOM 863 CA VAL B 23 10.669 1.167 -0.629 1.00 0.00 C ATOM 864 C VAL B 23 11.522 1.434 -1.868 1.00 0.00 C ATOM 865 O VAL B 23 12.631 0.913 -1.995 1.00 0.00 O ATOM 866 CB VAL B 23 9.532 0.192 -1.017 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.109 -1.124 -1.520 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.586 -0.048 0.152 1.00 0.00 C ATOM 0 H VAL B 23 9.139 2.471 -0.037 1.00 0.00 H new ATOM 0 HA VAL B 23 11.272 0.708 0.154 1.00 0.00 H new ATOM 0 HB VAL B 23 8.956 0.650 -1.821 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.296 -1.799 -1.789 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.730 -0.938 -2.396 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.714 -1.579 -0.736 1.00 0.00 H new ATOM 0 HG21 VAL B 23 7.798 -0.737 -0.153 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.141 -0.477 0.987 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.141 0.898 0.460 1.00 0.00 H new ATOM 878 N GLN B 24 11.000 2.245 -2.782 1.00 0.00 N ATOM 879 CA GLN B 24 11.717 2.563 -4.009 1.00 0.00 C ATOM 880 C GLN B 24 12.953 3.415 -3.719 1.00 0.00 C ATOM 881 O GLN B 24 13.966 3.306 -4.410 1.00 0.00 O ATOM 882 CB GLN B 24 10.792 3.260 -5.014 1.00 0.00 C ATOM 883 CG GLN B 24 10.482 4.702 -4.682 1.00 0.00 C ATOM 884 CD GLN B 24 9.490 5.308 -5.646 1.00 0.00 C ATOM 885 OE1 GLN B 24 8.355 4.847 -5.754 1.00 0.00 O ATOM 886 NE2 GLN B 24 9.914 6.334 -6.361 1.00 0.00 N ATOM 0 H GLN B 24 10.087 2.692 -2.696 1.00 0.00 H new ATOM 0 HA GLN B 24 12.056 1.627 -4.453 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.251 3.218 -6.002 1.00 0.00 H new ATOM 0 HB3 GLN B 24 9.856 2.704 -5.074 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.085 4.763 -3.669 1.00 0.00 H new ATOM 0 HG3 GLN B 24 11.404 5.283 -4.699 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.864 6.683 -6.238 1.00 0.00 H new ATOM 0 HE22 GLN B 24 9.291 6.777 -7.036 1.00 0.00 H new ATOM 895 N ALA B 25 12.876 4.248 -2.688 1.00 0.00 N ATOM 896 CA ALA B 25 13.997 5.097 -2.308 1.00 0.00 C ATOM 897 C ALA B 25 15.114 4.240 -1.736 1.00 0.00 C ATOM 898 O ALA B 25 16.281 4.387 -2.099 1.00 0.00 O ATOM 899 CB ALA B 25 13.564 6.155 -1.301 1.00 0.00 C ATOM 0 H ALA B 25 12.049 4.353 -2.101 1.00 0.00 H new ATOM 0 HA ALA B 25 14.361 5.614 -3.196 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.420 6.775 -1.034 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.786 6.779 -1.741 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.176 5.668 -0.406 1.00 0.00 H new ATOM 905 N LEU B 26 14.739 3.321 -0.859 1.00 0.00 N ATOM 906 CA LEU B 26 15.692 2.411 -0.247 1.00 0.00 C ATOM 907 C LEU B 26 16.296 1.508 -1.312 1.00 0.00 C ATOM 908 O LEU B 26 17.487 1.183 -1.271 1.00 0.00 O ATOM 909 CB LEU B 26 15.005 1.578 0.838 1.00 0.00 C ATOM 910 CG LEU B 26 14.398 2.383 1.987 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.627 1.473 2.927 1.00 0.00 C ATOM 912 CD2 LEU B 26 15.481 3.130 2.738 1.00 0.00 C ATOM 0 H LEU B 26 13.775 3.186 -0.555 1.00 0.00 H new ATOM 0 HA LEU B 26 16.491 2.988 0.219 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.217 0.985 0.374 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.731 0.877 1.250 1.00 0.00 H new ATOM 0 HG LEU B 26 13.703 3.111 1.569 1.00 0.00 H new ATOM 0 HD11 LEU B 26 13.202 2.064 3.738 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.824 0.980 2.379 1.00 0.00 H new ATOM 0 HD13 LEU B 26 14.300 0.721 3.339 1.00 0.00 H new ATOM 0 HD21 LEU B 26 15.033 3.698 3.553 1.00 0.00 H new ATOM 0 HD22 LEU B 26 16.199 2.418 3.144 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.991 3.812 2.058 1.00 0.00 H new ATOM 924 N ARG B 27 15.470 1.117 -2.279 1.00 0.00 N ATOM 925 CA ARG B 27 15.917 0.266 -3.372 1.00 0.00 C ATOM 926 C ARG B 27 16.947 1.000 -4.226 1.00 0.00 C ATOM 927 O ARG B 27 17.919 0.416 -4.699 1.00 0.00 O ATOM 928 CB ARG B 27 14.740 -0.145 -4.255 1.00 0.00 C ATOM 929 CG ARG B 27 14.686 -1.638 -4.533 1.00 0.00 C ATOM 930 CD ARG B 27 13.957 -2.378 -3.425 1.00 0.00 C ATOM 931 NE ARG B 27 14.221 -3.815 -3.435 1.00 0.00 N ATOM 932 CZ ARG B 27 13.541 -4.693 -2.703 1.00 0.00 C ATOM 933 NH1 ARG B 27 12.484 -4.305 -2.004 1.00 0.00 N ATOM 934 NH2 ARG B 27 13.903 -5.966 -2.693 1.00 0.00 N ATOM 0 H ARG B 27 14.485 1.378 -2.325 1.00 0.00 H new ATOM 0 HA ARG B 27 16.368 -0.627 -2.939 1.00 0.00 H new ATOM 0 HB2 ARG B 27 13.811 0.161 -3.775 1.00 0.00 H new ATOM 0 HB3 ARG B 27 14.801 0.391 -5.202 1.00 0.00 H new ATOM 0 HG2 ARG B 27 14.184 -1.815 -5.484 1.00 0.00 H new ATOM 0 HG3 ARG B 27 15.699 -2.029 -4.630 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.255 -1.965 -2.461 1.00 0.00 H new ATOM 0 HD3 ARG B 27 12.885 -2.209 -3.526 1.00 0.00 H new ATOM 0 HE ARG B 27 14.968 -4.164 -4.036 1.00 0.00 H new ATOM 0 HH11 ARG B 27 12.188 -3.329 -2.026 1.00 0.00 H new ATOM 0 HH12 ARG B 27 11.966 -4.982 -1.444 1.00 0.00 H new ATOM 0 HH21 ARG B 27 14.703 -6.273 -3.246 1.00 0.00 H new ATOM 0 HH22 ARG B 27 13.382 -6.640 -2.132 1.00 0.00 H new ATOM 948 N HIS B 28 16.709 2.287 -4.426 1.00 0.00 N ATOM 949 CA HIS B 28 17.590 3.119 -5.233 1.00 0.00 C ATOM 950 C HIS B 28 18.889 3.436 -4.490 1.00 0.00 C ATOM 951 O HIS B 28 19.970 3.411 -5.083 1.00 0.00 O ATOM 952 CB HIS B 28 16.866 4.412 -5.604 1.00 0.00 C ATOM 953 CG HIS B 28 17.511 5.182 -6.713 1.00 0.00 C ATOM 954 ND1 HIS B 28 17.649 4.713 -8.003 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.053 6.423 -6.708 1.00 0.00 C ATOM 956 CE1 HIS B 28 18.251 5.665 -8.724 1.00 0.00 C ATOM 957 NE2 HIS B 28 18.517 6.726 -7.985 1.00 0.00 N ATOM 0 H HIS B 28 15.906 2.782 -4.037 1.00 0.00 H new ATOM 0 HA HIS B 28 17.851 2.571 -6.139 1.00 0.00 H new ATOM 0 HB2 HIS B 28 15.842 4.172 -5.891 1.00 0.00 H new ATOM 0 HB3 HIS B 28 16.808 5.049 -4.721 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.115 7.075 -5.849 1.00 0.00 H new ATOM 0 HE1 HIS B 28 18.489 5.577 -9.774 1.00 0.00 H new ATOM 0 HE2 HIS B 28 18.969 7.589 -8.287 1.00 0.00 H new ATOM 965 N LYS B 29 18.773 3.745 -3.201 1.00 0.00 N ATOM 966 CA LYS B 29 19.935 4.086 -2.382 1.00 0.00 C ATOM 967 C LYS B 29 20.801 2.855 -2.105 1.00 0.00 C ATOM 968 O LYS B 29 22.027 2.948 -2.040 1.00 0.00 O ATOM 969 CB LYS B 29 19.484 4.728 -1.062 1.00 0.00 C ATOM 970 CG LYS B 29 20.637 5.205 -0.191 1.00 0.00 C ATOM 971 CD LYS B 29 20.159 5.995 1.020 1.00 0.00 C ATOM 972 CE LYS B 29 19.351 5.139 1.985 1.00 0.00 C ATOM 973 NZ LYS B 29 19.059 5.863 3.253 1.00 0.00 N ATOM 0 H LYS B 29 17.885 3.766 -2.700 1.00 0.00 H new ATOM 0 HA LYS B 29 20.540 4.803 -2.938 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.833 5.574 -1.283 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.890 4.006 -0.501 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.216 4.345 0.145 1.00 0.00 H new ATOM 0 HG3 LYS B 29 21.306 5.826 -0.786 1.00 0.00 H new ATOM 0 HD2 LYS B 29 21.020 6.413 1.542 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.550 6.835 0.686 1.00 0.00 H new ATOM 0 HE2 LYS B 29 18.415 4.842 1.512 1.00 0.00 H new ATOM 0 HE3 LYS B 29 19.900 4.224 2.207 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 18.507 5.248 3.885 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 19.952 6.124 3.717 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 18.513 6.723 3.044 1.00 0.00 H new ATOM 987 N CYS B 30 20.163 1.706 -1.942 1.00 0.00 N ATOM 988 CA CYS B 30 20.889 0.470 -1.673 1.00 0.00 C ATOM 989 C CYS B 30 20.324 -0.696 -2.474 1.00 0.00 C ATOM 990 O CYS B 30 21.031 -1.318 -3.265 1.00 0.00 O ATOM 991 CB CYS B 30 20.857 0.145 -0.178 1.00 0.00 C ATOM 992 SG CYS B 30 21.872 1.261 0.850 1.00 0.00 S ATOM 0 H CYS B 30 19.150 1.602 -1.991 1.00 0.00 H new ATOM 0 HA CYS B 30 21.923 0.622 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS B 30 19.825 0.187 0.170 1.00 0.00 H new ATOM 0 HB3 CYS B 30 21.201 -0.879 -0.032 1.00 0.00 H new ATOM 997 N GLY B 31 19.050 -0.991 -2.269 1.00 0.00 N ATOM 998 CA GLY B 31 18.421 -2.086 -2.982 1.00 0.00 C ATOM 999 C GLY B 31 18.228 -3.301 -2.107 1.00 0.00 C ATOM 1000 O GLY B 31 17.118 -3.811 -1.980 1.00 0.00 O ATOM 0 H GLY B 31 18.439 -0.493 -1.622 1.00 0.00 H new ATOM 0 HA2 GLY B 31 17.454 -1.760 -3.366 1.00 0.00 H new ATOM 0 HA3 GLY B 31 19.032 -2.355 -3.844 1.00 0.00 H new HETATM 1004 N NH2 B 32 19.307 -3.759 -1.493 1.00 0.00 N TER 1007 NH2 B 32