USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 608 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 83 TYR OH : rot 180:sc= -2.28! USER MOD Set 1.2: A 117 ASN :FLIP amide:sc= 0.686 F(o=-2.6,f=-1.6) USER MOD Set 2.1: A 95 ASN : amide:sc= -0.0511 K(o=-0.82,f=-2.1!) USER MOD Set 2.2: A 98 GLN :FLIP amide:sc= -0.766 F(o=-2.1!,f=-0.82) USER MOD Set 3.1: A 50 ASN : amide:sc= 0.0327 K(o=0.7,f=-3.4!) USER MOD Set 3.2: A 53 THR OG1 : rot 25:sc= 0.672 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -156:sc= 1.29 (180deg=0.344) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= 1.4 K(o=1.4,f=-0.52) USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -153:sc= -0.159 (180deg=-0.923) USER MOD Single : A 84 ASN : amide:sc= 0.129 K(o=0.13,f=-1.5) USER MOD Single : A 85 THR OG1 : rot 180:sc=0.000637 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 92 THR OG1 : rot 77:sc= 0.374 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 99 LYS NZ :NH3+ -178:sc= 1.26 (180deg=1.21) USER MOD Single : A 100 ASN : amide:sc= -2.19! C(o=-2.2!,f=-1.8!) USER MOD Single : A 103 ASN : amide:sc= -0.76 K(o=-0.76,f=-3.4!) USER MOD Single : A 105 MET CE :methyl 152:sc= -0.361 (180deg=-1.3!) USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 112 LYS NZ :NH3+ -175:sc= 1.08 (180deg=1.05) USER MOD Single : A 118 THR OG1 : rot -71:sc= -0.049 USER MOD Single : A 119 LYS NZ :NH3+ -114:sc= 1.33 (180deg=0.171) USER MOD Single : A 121 GLN :FLIP amide:sc= 0 F(o=-0.72,f=0) USER MOD Single : A 122 MET CE :methyl -137:sc= -0.214 (180deg=-1.16) USER MOD Single : A 127 ASN : amide:sc= -0.0176 X(o=-0.018,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 49 -12.126 -20.256 1.302 1.00 10.99 N ATOM 2 CA ALA A 49 -11.601 -19.383 0.229 1.00 10.59 C ATOM 3 C ALA A 49 -11.783 -20.035 -1.135 1.00 10.09 C ATOM 4 O ALA A 49 -11.535 -21.228 -1.302 1.00 10.24 O ATOM 5 CB ALA A 49 -10.130 -19.082 0.477 1.00 10.72 C ATOM 0 HA ALA A 49 -12.162 -18.448 0.238 1.00 10.59 H new ATOM 0 HB1 ALA A 49 -9.751 -18.439 -0.317 1.00 10.72 H new ATOM 0 HB2 ALA A 49 -10.019 -18.577 1.437 1.00 10.72 H new ATOM 0 HB3 ALA A 49 -9.565 -20.014 0.490 1.00 10.72 H new ATOM 13 N ASN A 50 -12.234 -19.246 -2.101 1.00 9.73 N ATOM 14 CA ASN A 50 -12.427 -19.724 -3.464 1.00 9.49 C ATOM 15 C ASN A 50 -11.084 -19.806 -4.188 1.00 9.07 C ATOM 16 O ASN A 50 -10.083 -19.286 -3.694 1.00 9.09 O ATOM 17 CB ASN A 50 -13.390 -18.789 -4.214 1.00 9.92 C ATOM 18 CG ASN A 50 -13.770 -19.291 -5.599 1.00 10.26 C ATOM 19 OD1 ASN A 50 -13.790 -20.495 -5.856 1.00 10.37 O ATOM 20 ND2 ASN A 50 -14.088 -18.370 -6.497 1.00 10.66 N ATOM 0 H ASN A 50 -12.475 -18.264 -1.964 1.00 9.73 H new ATOM 0 HA ASN A 50 -12.863 -20.723 -3.434 1.00 9.49 H new ATOM 0 HB2 ASN A 50 -14.296 -18.663 -3.621 1.00 9.92 H new ATOM 0 HB3 ASN A 50 -12.930 -17.805 -4.307 1.00 9.92 H new ATOM 0 HD21 ASN A 50 -14.361 -18.649 -7.439 1.00 10.66 H new ATOM 0 HD22 ASN A 50 -14.059 -17.382 -6.246 1.00 10.66 H new ATOM 27 N GLN A 51 -11.051 -20.472 -5.334 1.00 8.96 N ATOM 28 CA GLN A 51 -9.819 -20.591 -6.104 1.00 8.86 C ATOM 29 C GLN A 51 -9.345 -19.214 -6.559 1.00 8.35 C ATOM 30 O GLN A 51 -8.193 -18.841 -6.348 1.00 8.67 O ATOM 31 CB GLN A 51 -10.014 -21.508 -7.312 1.00 9.29 C ATOM 32 CG GLN A 51 -10.541 -22.885 -6.950 1.00 9.73 C ATOM 33 CD GLN A 51 -10.531 -23.834 -8.130 1.00 10.28 C ATOM 34 OE1 GLN A 51 -9.562 -24.560 -8.346 1.00 10.58 O ATOM 35 NE2 GLN A 51 -11.602 -23.827 -8.907 1.00 10.65 N ATOM 0 H GLN A 51 -11.858 -20.936 -5.750 1.00 8.96 H new ATOM 0 HA GLN A 51 -9.058 -21.033 -5.460 1.00 8.86 H new ATOM 0 HB2 GLN A 51 -10.706 -21.035 -8.009 1.00 9.29 H new ATOM 0 HB3 GLN A 51 -9.062 -21.617 -7.832 1.00 9.29 H new ATOM 0 HG2 GLN A 51 -9.936 -23.303 -6.146 1.00 9.73 H new ATOM 0 HG3 GLN A 51 -11.558 -22.793 -6.569 1.00 9.73 H new ATOM 0 HE21 GLN A 51 -12.384 -23.209 -8.692 1.00 10.65 H new ATOM 0 HE22 GLN A 51 -11.645 -24.440 -9.721 1.00 10.65 H new ATOM 44 N GLN A 52 -10.248 -18.456 -7.165 1.00 7.81 N ATOM 45 CA GLN A 52 -9.929 -17.114 -7.627 1.00 7.53 C ATOM 46 C GLN A 52 -10.923 -16.112 -7.059 1.00 6.60 C ATOM 47 O GLN A 52 -11.719 -16.452 -6.180 1.00 6.71 O ATOM 48 CB GLN A 52 -9.942 -17.047 -9.155 1.00 8.12 C ATOM 49 CG GLN A 52 -8.886 -17.912 -9.819 1.00 8.64 C ATOM 50 CD GLN A 52 -8.824 -17.692 -11.313 1.00 9.29 C ATOM 51 OE1 GLN A 52 -9.517 -18.357 -12.081 1.00 9.82 O ATOM 52 NE2 GLN A 52 -7.997 -16.752 -11.731 1.00 9.51 N ATOM 0 H GLN A 52 -11.208 -18.748 -7.348 1.00 7.81 H new ATOM 0 HA GLN A 52 -8.928 -16.864 -7.277 1.00 7.53 H new ATOM 0 HB2 GLN A 52 -10.925 -17.352 -9.514 1.00 8.12 H new ATOM 0 HB3 GLN A 52 -9.797 -16.012 -9.465 1.00 8.12 H new ATOM 0 HG2 GLN A 52 -7.912 -17.694 -9.381 1.00 8.64 H new ATOM 0 HG3 GLN A 52 -9.099 -18.962 -9.617 1.00 8.64 H new ATOM 0 HE21 GLN A 52 -7.441 -16.225 -11.057 1.00 9.51 H new ATOM 0 HE22 GLN A 52 -7.914 -16.552 -12.728 1.00 9.51 H new ATOM 61 N THR A 53 -10.877 -14.885 -7.583 1.00 5.98 N ATOM 62 CA THR A 53 -11.747 -13.791 -7.149 1.00 5.23 C ATOM 63 C THR A 53 -11.741 -13.626 -5.631 1.00 4.28 C ATOM 64 O THR A 53 -12.788 -13.471 -5.001 1.00 4.32 O ATOM 65 CB THR A 53 -13.192 -13.952 -7.668 1.00 5.71 C ATOM 66 OG1 THR A 53 -13.690 -15.271 -7.402 1.00 6.51 O ATOM 67 CG2 THR A 53 -13.246 -13.672 -9.159 1.00 5.97 C ATOM 0 H THR A 53 -10.230 -14.621 -8.326 1.00 5.98 H new ATOM 0 HA THR A 53 -11.335 -12.883 -7.590 1.00 5.23 H new ATOM 0 HB THR A 53 -13.822 -13.234 -7.143 1.00 5.71 H new ATOM 0 HG1 THR A 53 -13.217 -15.650 -6.632 1.00 6.51 H new ATOM 0 HG21 THR A 53 -14.270 -13.789 -9.514 1.00 5.97 H new ATOM 0 HG22 THR A 53 -12.909 -12.653 -9.350 1.00 5.97 H new ATOM 0 HG23 THR A 53 -12.598 -14.373 -9.685 1.00 5.97 H new ATOM 75 N SER A 54 -10.553 -13.666 -5.050 1.00 3.92 N ATOM 76 CA SER A 54 -10.400 -13.487 -3.617 1.00 3.46 C ATOM 77 C SER A 54 -10.628 -12.024 -3.250 1.00 2.50 C ATOM 78 O SER A 54 -11.155 -11.708 -2.180 1.00 2.81 O ATOM 79 CB SER A 54 -9.004 -13.932 -3.184 1.00 4.27 C ATOM 80 OG SER A 54 -8.702 -15.224 -3.692 1.00 4.83 O ATOM 0 H SER A 54 -9.678 -13.821 -5.551 1.00 3.92 H new ATOM 0 HA SER A 54 -11.139 -14.098 -3.098 1.00 3.46 H new ATOM 0 HB2 SER A 54 -8.263 -13.215 -3.539 1.00 4.27 H new ATOM 0 HB3 SER A 54 -8.942 -13.941 -2.096 1.00 4.27 H new ATOM 0 HG SER A 54 -7.803 -15.487 -3.404 1.00 4.83 H new ATOM 86 N GLY A 55 -10.238 -11.134 -4.156 1.00 1.89 N ATOM 87 CA GLY A 55 -10.423 -9.712 -3.939 1.00 1.43 C ATOM 88 C GLY A 55 -9.207 -9.068 -3.315 1.00 1.16 C ATOM 89 O GLY A 55 -8.945 -7.884 -3.518 1.00 1.28 O ATOM 0 H GLY A 55 -9.794 -11.375 -5.042 1.00 1.89 H new ATOM 0 HA2 GLY A 55 -10.642 -9.226 -4.890 1.00 1.43 H new ATOM 0 HA3 GLY A 55 -11.287 -9.554 -3.294 1.00 1.43 H new ATOM 93 N LYS A 56 -8.466 -9.860 -2.559 1.00 0.98 N ATOM 94 CA LYS A 56 -7.271 -9.407 -1.895 1.00 0.77 C ATOM 95 C LYS A 56 -6.044 -9.583 -2.776 1.00 0.71 C ATOM 96 O LYS A 56 -6.011 -10.435 -3.667 1.00 0.78 O ATOM 97 CB LYS A 56 -7.123 -10.181 -0.588 1.00 0.83 C ATOM 98 CG LYS A 56 -7.612 -9.408 0.617 1.00 0.96 C ATOM 99 CD LYS A 56 -8.986 -8.797 0.395 1.00 1.29 C ATOM 100 CE LYS A 56 -9.283 -7.745 1.449 1.00 1.31 C ATOM 101 NZ LYS A 56 -10.460 -6.912 1.100 1.00 1.99 N ATOM 0 H LYS A 56 -8.685 -10.842 -2.392 1.00 0.98 H new ATOM 0 HA LYS A 56 -7.355 -8.341 -1.686 1.00 0.77 H new ATOM 0 HB2 LYS A 56 -7.677 -11.117 -0.662 1.00 0.83 H new ATOM 0 HB3 LYS A 56 -6.075 -10.442 -0.444 1.00 0.83 H new ATOM 0 HG2 LYS A 56 -7.648 -10.072 1.481 1.00 0.96 H new ATOM 0 HG3 LYS A 56 -6.899 -8.617 0.852 1.00 0.96 H new ATOM 0 HD2 LYS A 56 -9.034 -8.348 -0.597 1.00 1.29 H new ATOM 0 HD3 LYS A 56 -9.746 -9.577 0.429 1.00 1.29 H new ATOM 0 HE2 LYS A 56 -9.459 -8.234 2.407 1.00 1.31 H new ATOM 0 HE3 LYS A 56 -8.411 -7.103 1.574 1.00 1.31 H new ATOM 0 HZ1 LYS A 56 -10.394 -5.996 1.588 1.00 1.99 H new ATOM 0 HZ2 LYS A 56 -10.482 -6.756 0.072 1.00 1.99 H new ATOM 0 HZ3 LYS A 56 -11.330 -7.399 1.395 1.00 1.99 H new ATOM 115 N VAL A 57 -5.043 -8.760 -2.512 1.00 0.65 N ATOM 116 CA VAL A 57 -3.824 -8.723 -3.300 1.00 0.65 C ATOM 117 C VAL A 57 -2.778 -9.635 -2.686 1.00 0.69 C ATOM 118 O VAL A 57 -2.489 -9.533 -1.493 1.00 0.68 O ATOM 119 CB VAL A 57 -3.248 -7.296 -3.350 1.00 0.57 C ATOM 120 CG1 VAL A 57 -2.173 -7.186 -4.418 1.00 0.61 C ATOM 121 CG2 VAL A 57 -4.342 -6.268 -3.563 1.00 0.56 C ATOM 0 H VAL A 57 -5.054 -8.094 -1.739 1.00 0.65 H new ATOM 0 HA VAL A 57 -4.071 -9.054 -4.309 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.786 -7.086 -2.385 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -1.780 -6.169 -4.436 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.365 -7.883 -4.195 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.601 -7.426 -5.391 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -3.903 -5.271 -3.594 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -4.852 -6.469 -4.505 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -5.058 -6.324 -2.743 1.00 0.56 H new ATOM 131 N LEU A 58 -2.208 -10.512 -3.490 1.00 0.80 N ATOM 132 CA LEU A 58 -1.222 -11.452 -2.996 1.00 0.86 C ATOM 133 C LEU A 58 0.186 -10.872 -3.103 1.00 0.85 C ATOM 134 O LEU A 58 0.631 -10.484 -4.182 1.00 0.93 O ATOM 135 CB LEU A 58 -1.311 -12.762 -3.773 1.00 1.02 C ATOM 136 CG LEU A 58 -0.468 -13.902 -3.211 1.00 1.10 C ATOM 137 CD1 LEU A 58 -1.156 -14.503 -2.000 1.00 1.08 C ATOM 138 CD2 LEU A 58 -0.219 -14.958 -4.273 1.00 1.27 C ATOM 0 H LEU A 58 -2.411 -10.593 -4.486 1.00 0.80 H new ATOM 0 HA LEU A 58 -1.432 -11.646 -1.944 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -2.353 -13.080 -3.801 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -1.006 -12.578 -4.803 1.00 1.02 H new ATOM 0 HG LEU A 58 0.499 -13.507 -2.901 1.00 1.10 H new ATOM 0 HD11 LEU A 58 -0.549 -15.317 -1.603 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -1.281 -13.737 -1.235 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -2.133 -14.888 -2.291 1.00 1.08 H new ATOM 0 HD21 LEU A 58 0.384 -15.762 -3.852 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -1.172 -15.361 -4.616 1.00 1.27 H new ATOM 0 HD23 LEU A 58 0.310 -14.510 -5.114 1.00 1.27 H new ATOM 150 N TYR A 59 0.873 -10.797 -1.976 1.00 0.81 N ATOM 151 CA TYR A 59 2.261 -10.375 -1.948 1.00 0.83 C ATOM 152 C TYR A 59 3.081 -11.427 -1.189 1.00 0.90 C ATOM 153 O TYR A 59 2.803 -11.725 -0.025 1.00 0.87 O ATOM 154 CB TYR A 59 2.403 -8.973 -1.308 1.00 0.73 C ATOM 155 CG TYR A 59 2.546 -8.986 0.198 1.00 0.67 C ATOM 156 CD1 TYR A 59 1.464 -9.260 1.028 1.00 0.63 C ATOM 157 CD2 TYR A 59 3.785 -8.766 0.786 1.00 0.72 C ATOM 158 CE1 TYR A 59 1.620 -9.316 2.401 1.00 0.66 C ATOM 159 CE2 TYR A 59 3.946 -8.811 2.154 1.00 0.73 C ATOM 160 CZ TYR A 59 2.861 -9.088 2.960 1.00 0.71 C ATOM 161 OH TYR A 59 3.022 -9.149 4.324 1.00 0.79 O ATOM 0 H TYR A 59 0.486 -11.026 -1.060 1.00 0.81 H new ATOM 0 HA TYR A 59 2.640 -10.294 -2.967 1.00 0.83 H new ATOM 0 HB2 TYR A 59 3.272 -8.476 -1.739 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.531 -8.376 -1.573 1.00 0.73 H new ATOM 0 HD1 TYR A 59 0.490 -9.431 0.595 1.00 0.63 H new ATOM 0 HD2 TYR A 59 4.639 -8.556 0.159 1.00 0.72 H new ATOM 0 HE1 TYR A 59 0.773 -9.537 3.034 1.00 0.66 H new ATOM 0 HE2 TYR A 59 4.916 -8.630 2.593 1.00 0.73 H new ATOM 0 HH TYR A 59 3.957 -8.965 4.552 1.00 0.79 H new ATOM 171 N GLU A 60 4.034 -12.047 -1.884 1.00 1.03 N ATOM 172 CA GLU A 60 4.941 -13.034 -1.283 1.00 1.14 C ATOM 173 C GLU A 60 4.190 -14.136 -0.534 1.00 1.16 C ATOM 174 O GLU A 60 4.703 -14.724 0.422 1.00 1.25 O ATOM 175 CB GLU A 60 5.933 -12.351 -0.351 1.00 1.15 C ATOM 176 CG GLU A 60 6.728 -11.275 -1.052 1.00 1.21 C ATOM 177 CD GLU A 60 7.712 -10.575 -0.139 1.00 2.02 C ATOM 178 OE1 GLU A 60 7.404 -10.398 1.058 1.00 3.04 O ATOM 179 OE2 GLU A 60 8.809 -10.203 -0.615 1.00 1.94 O ATOM 0 H GLU A 60 4.202 -11.883 -2.877 1.00 1.03 H new ATOM 0 HA GLU A 60 5.482 -13.507 -2.103 1.00 1.14 H new ATOM 0 HB2 GLU A 60 5.396 -11.913 0.490 1.00 1.15 H new ATOM 0 HB3 GLU A 60 6.615 -13.096 0.059 1.00 1.15 H new ATOM 0 HG2 GLU A 60 7.269 -11.718 -1.888 1.00 1.21 H new ATOM 0 HG3 GLU A 60 6.042 -10.538 -1.470 1.00 1.21 H new ATOM 186 N GLY A 61 2.968 -14.393 -0.963 1.00 1.11 N ATOM 187 CA GLY A 61 2.198 -15.484 -0.400 1.00 1.17 C ATOM 188 C GLY A 61 1.139 -15.038 0.596 1.00 1.11 C ATOM 189 O GLY A 61 0.355 -15.863 1.066 1.00 1.23 O ATOM 0 H GLY A 61 2.491 -13.865 -1.694 1.00 1.11 H new ATOM 0 HA2 GLY A 61 1.715 -16.031 -1.210 1.00 1.17 H new ATOM 0 HA3 GLY A 61 2.877 -16.179 0.093 1.00 1.17 H new ATOM 193 N LYS A 62 1.115 -13.757 0.940 1.00 0.99 N ATOM 194 CA LYS A 62 0.079 -13.238 1.834 1.00 0.94 C ATOM 195 C LYS A 62 -0.857 -12.322 1.064 1.00 0.86 C ATOM 196 O LYS A 62 -0.467 -11.722 0.070 1.00 0.80 O ATOM 197 CB LYS A 62 0.682 -12.484 3.022 1.00 0.87 C ATOM 198 CG LYS A 62 -0.332 -12.185 4.112 1.00 0.89 C ATOM 199 CD LYS A 62 0.324 -11.666 5.382 1.00 0.91 C ATOM 200 CE LYS A 62 1.020 -12.787 6.143 1.00 1.15 C ATOM 201 NZ LYS A 62 1.646 -12.302 7.400 1.00 1.52 N ATOM 0 H LYS A 62 1.790 -13.063 0.620 1.00 0.99 H new ATOM 0 HA LYS A 62 -0.479 -14.089 2.226 1.00 0.94 H new ATOM 0 HB2 LYS A 62 1.497 -13.073 3.443 1.00 0.87 H new ATOM 0 HB3 LYS A 62 1.115 -11.548 2.669 1.00 0.87 H new ATOM 0 HG2 LYS A 62 -1.047 -11.448 3.748 1.00 0.89 H new ATOM 0 HG3 LYS A 62 -0.895 -13.090 4.340 1.00 0.89 H new ATOM 0 HD2 LYS A 62 1.048 -10.891 5.130 1.00 0.91 H new ATOM 0 HD3 LYS A 62 -0.429 -11.203 6.020 1.00 0.91 H new ATOM 0 HE2 LYS A 62 0.298 -13.569 6.376 1.00 1.15 H new ATOM 0 HE3 LYS A 62 1.783 -13.237 5.508 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 2.108 -13.096 7.887 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 2.354 -11.573 7.177 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 0.915 -11.896 8.018 1.00 1.52 H new ATOM 215 N GLU A 63 -2.084 -12.219 1.530 1.00 0.88 N ATOM 216 CA GLU A 63 -3.090 -11.409 0.863 1.00 0.82 C ATOM 217 C GLU A 63 -3.444 -10.181 1.693 1.00 0.70 C ATOM 218 O GLU A 63 -3.594 -10.265 2.912 1.00 0.74 O ATOM 219 CB GLU A 63 -4.337 -12.244 0.595 1.00 0.98 C ATOM 220 CG GLU A 63 -4.156 -13.255 -0.520 1.00 1.11 C ATOM 221 CD GLU A 63 -5.301 -14.240 -0.599 1.00 1.37 C ATOM 222 OE1 GLU A 63 -6.319 -13.930 -1.251 1.00 1.59 O ATOM 223 OE2 GLU A 63 -5.183 -15.336 -0.013 1.00 1.49 O ATOM 0 H GLU A 63 -2.413 -12.688 2.374 1.00 0.88 H new ATOM 0 HA GLU A 63 -2.679 -11.066 -0.086 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -4.618 -12.768 1.509 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -5.163 -11.579 0.342 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -4.066 -12.730 -1.471 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -3.224 -13.798 -0.366 1.00 1.11 H new ATOM 230 N PHE A 64 -3.563 -9.042 1.026 1.00 0.59 N ATOM 231 CA PHE A 64 -3.936 -7.799 1.688 1.00 0.49 C ATOM 232 C PHE A 64 -5.029 -7.076 0.920 1.00 0.47 C ATOM 233 O PHE A 64 -5.327 -7.434 -0.213 1.00 0.54 O ATOM 234 CB PHE A 64 -2.731 -6.875 1.836 1.00 0.39 C ATOM 235 CG PHE A 64 -2.247 -6.753 3.255 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.931 -5.964 4.166 1.00 0.53 C ATOM 237 CD2 PHE A 64 -1.114 -7.429 3.680 1.00 0.46 C ATOM 238 CE1 PHE A 64 -2.494 -5.853 5.472 1.00 0.63 C ATOM 239 CE2 PHE A 64 -0.671 -7.318 4.985 1.00 0.56 C ATOM 240 CZ PHE A 64 -1.364 -6.531 5.883 1.00 0.64 C ATOM 0 H PHE A 64 -3.406 -8.952 0.022 1.00 0.59 H new ATOM 0 HA PHE A 64 -4.310 -8.061 2.678 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.918 -7.247 1.213 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.993 -5.885 1.462 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -3.815 -5.430 3.852 1.00 0.53 H new ATOM 0 HD2 PHE A 64 -0.571 -8.050 2.983 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -3.037 -5.235 6.172 1.00 0.63 H new ATOM 0 HE2 PHE A 64 0.216 -7.846 5.302 1.00 0.56 H new ATOM 0 HZ PHE A 64 -1.023 -6.446 6.904 1.00 0.64 H new ATOM 250 N ASP A 65 -5.605 -6.048 1.536 1.00 0.42 N ATOM 251 CA ASP A 65 -6.703 -5.301 0.918 1.00 0.42 C ATOM 252 C ASP A 65 -6.278 -4.734 -0.425 1.00 0.39 C ATOM 253 O ASP A 65 -6.812 -5.111 -1.468 1.00 0.45 O ATOM 254 CB ASP A 65 -7.204 -4.170 1.825 1.00 0.43 C ATOM 255 CG ASP A 65 -8.374 -4.595 2.689 1.00 0.66 C ATOM 256 OD1 ASP A 65 -9.519 -4.609 2.192 1.00 1.23 O ATOM 257 OD2 ASP A 65 -8.158 -4.914 3.872 1.00 1.04 O ATOM 0 H ASP A 65 -5.333 -5.712 2.460 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.524 -6.002 0.768 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.388 -3.833 2.464 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.500 -3.320 1.211 1.00 0.43 H new ATOM 262 N TYR A 66 -5.305 -3.839 -0.392 1.00 0.33 N ATOM 263 CA TYR A 66 -4.786 -3.223 -1.601 1.00 0.33 C ATOM 264 C TYR A 66 -3.284 -3.012 -1.484 1.00 0.30 C ATOM 265 O TYR A 66 -2.848 -2.017 -0.917 1.00 0.28 O ATOM 266 CB TYR A 66 -5.453 -1.863 -1.841 1.00 0.36 C ATOM 267 CG TYR A 66 -6.941 -1.923 -2.115 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.425 -2.175 -3.391 1.00 0.61 C ATOM 269 CD2 TYR A 66 -7.863 -1.719 -1.092 1.00 0.49 C ATOM 270 CE1 TYR A 66 -8.783 -2.222 -3.643 1.00 0.75 C ATOM 271 CE2 TYR A 66 -9.220 -1.767 -1.336 1.00 0.64 C ATOM 272 CZ TYR A 66 -9.677 -2.016 -2.612 1.00 0.74 C ATOM 273 OH TYR A 66 -11.032 -2.063 -2.856 1.00 0.92 O ATOM 0 H TYR A 66 -4.856 -3.521 0.467 1.00 0.33 H new ATOM 0 HA TYR A 66 -5.002 -3.890 -2.436 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.284 -1.233 -0.968 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -4.962 -1.378 -2.685 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -6.729 -2.337 -4.201 1.00 0.61 H new ATOM 0 HD2 TYR A 66 -7.510 -1.520 -0.091 1.00 0.49 H new ATOM 0 HE1 TYR A 66 -9.143 -2.419 -4.642 1.00 0.75 H new ATOM 0 HE2 TYR A 66 -9.922 -1.610 -0.530 1.00 0.64 H new ATOM 0 HH TYR A 66 -11.520 -1.898 -2.023 1.00 0.92 H new ATOM 283 N VAL A 67 -2.479 -3.936 -1.986 1.00 0.33 N ATOM 284 CA VAL A 67 -1.046 -3.699 -1.996 1.00 0.31 C ATOM 285 C VAL A 67 -0.682 -2.879 -3.232 1.00 0.33 C ATOM 286 O VAL A 67 -1.091 -3.195 -4.351 1.00 0.41 O ATOM 287 CB VAL A 67 -0.187 -4.991 -1.883 1.00 0.33 C ATOM 288 CG1 VAL A 67 -0.959 -6.101 -1.189 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.358 -5.461 -3.220 1.00 0.41 C ATOM 0 H VAL A 67 -2.780 -4.828 -2.379 1.00 0.33 H new ATOM 0 HA VAL A 67 -0.804 -3.135 -1.095 1.00 0.31 H new ATOM 0 HB VAL A 67 0.677 -4.733 -1.271 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.335 -6.992 -1.124 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -1.237 -5.778 -0.186 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -1.859 -6.330 -1.759 1.00 0.36 H new ATOM 0 HG21 VAL A 67 0.948 -6.366 -3.075 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.470 -5.673 -3.896 1.00 0.41 H new ATOM 0 HG23 VAL A 67 0.988 -4.682 -3.650 1.00 0.41 H new ATOM 299 N PHE A 68 0.041 -1.797 -3.010 1.00 0.28 N ATOM 300 CA PHE A 68 0.379 -0.859 -4.069 1.00 0.30 C ATOM 301 C PHE A 68 1.702 -1.237 -4.714 1.00 0.27 C ATOM 302 O PHE A 68 2.571 -1.793 -4.066 1.00 0.24 O ATOM 303 CB PHE A 68 0.469 0.549 -3.480 1.00 0.30 C ATOM 304 CG PHE A 68 0.782 1.616 -4.487 1.00 0.35 C ATOM 305 CD1 PHE A 68 0.030 1.753 -5.643 1.00 0.41 C ATOM 306 CD2 PHE A 68 1.839 2.478 -4.275 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.331 2.734 -6.567 1.00 0.46 C ATOM 308 CE2 PHE A 68 2.146 3.462 -5.194 1.00 0.44 C ATOM 309 CZ PHE A 68 1.389 3.591 -6.341 1.00 0.48 C ATOM 0 H PHE A 68 0.410 -1.542 -2.094 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.396 -0.889 -4.835 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.477 0.789 -2.994 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.236 0.559 -2.706 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -0.800 1.086 -5.823 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.434 2.382 -3.379 1.00 0.37 H new ATOM 0 HE1 PHE A 68 -0.261 2.831 -7.465 1.00 0.46 H new ATOM 0 HE2 PHE A 68 2.976 4.129 -5.016 1.00 0.44 H new ATOM 0 HZ PHE A 68 1.624 4.361 -7.060 1.00 0.48 H new ATOM 319 N SER A 69 1.848 -0.953 -5.989 1.00 0.32 N ATOM 320 CA SER A 69 3.108 -1.194 -6.660 1.00 0.32 C ATOM 321 C SER A 69 3.948 0.076 -6.637 1.00 0.36 C ATOM 322 O SER A 69 3.531 1.127 -7.127 1.00 0.44 O ATOM 323 CB SER A 69 2.869 -1.698 -8.086 1.00 0.42 C ATOM 324 OG SER A 69 4.083 -1.825 -8.813 1.00 1.38 O ATOM 0 H SER A 69 1.116 -0.558 -6.579 1.00 0.32 H new ATOM 0 HA SER A 69 3.659 -1.974 -6.134 1.00 0.32 H new ATOM 0 HB2 SER A 69 2.365 -2.664 -8.050 1.00 0.42 H new ATOM 0 HB3 SER A 69 2.204 -1.010 -8.608 1.00 0.42 H new ATOM 0 HG SER A 69 3.890 -2.150 -9.717 1.00 1.38 H new ATOM 330 N ILE A 70 5.128 -0.041 -6.051 1.00 0.34 N ATOM 331 CA ILE A 70 5.991 1.094 -5.790 1.00 0.43 C ATOM 332 C ILE A 70 6.972 1.306 -6.925 1.00 0.45 C ATOM 333 O ILE A 70 7.762 0.411 -7.255 1.00 0.43 O ATOM 334 CB ILE A 70 6.776 0.897 -4.486 1.00 0.48 C ATOM 335 CG1 ILE A 70 5.811 0.865 -3.310 1.00 0.52 C ATOM 336 CG2 ILE A 70 7.811 1.997 -4.290 1.00 0.64 C ATOM 337 CD1 ILE A 70 4.952 2.104 -3.199 1.00 0.51 C ATOM 0 H ILE A 70 5.515 -0.933 -5.742 1.00 0.34 H new ATOM 0 HA ILE A 70 5.350 1.971 -5.700 1.00 0.43 H new ATOM 0 HB ILE A 70 7.309 -0.052 -4.545 1.00 0.48 H new ATOM 0 HG12 ILE A 70 5.165 -0.008 -3.404 1.00 0.52 H new ATOM 0 HG13 ILE A 70 6.379 0.743 -2.388 1.00 0.52 H new ATOM 0 HG21 ILE A 70 8.349 1.828 -3.357 1.00 0.64 H new ATOM 0 HG22 ILE A 70 8.515 1.987 -5.122 1.00 0.64 H new ATOM 0 HG23 ILE A 70 7.311 2.964 -4.250 1.00 0.64 H new ATOM 0 HD11 ILE A 70 4.289 2.011 -2.339 1.00 0.51 H new ATOM 0 HD12 ILE A 70 5.590 2.979 -3.073 1.00 0.51 H new ATOM 0 HD13 ILE A 70 4.357 2.217 -4.105 1.00 0.51 H new ATOM 349 N ASP A 71 6.905 2.488 -7.511 1.00 0.60 N ATOM 350 CA ASP A 71 7.801 2.875 -8.585 1.00 0.75 C ATOM 351 C ASP A 71 8.954 3.704 -8.040 1.00 0.76 C ATOM 352 O ASP A 71 8.757 4.808 -7.531 1.00 0.87 O ATOM 353 CB ASP A 71 7.047 3.676 -9.647 1.00 1.02 C ATOM 354 CG ASP A 71 7.982 4.343 -10.635 1.00 1.89 C ATOM 355 OD1 ASP A 71 8.562 3.637 -11.483 1.00 2.51 O ATOM 356 OD2 ASP A 71 8.144 5.579 -10.568 1.00 2.58 O ATOM 0 H ASP A 71 6.228 3.207 -7.255 1.00 0.60 H new ATOM 0 HA ASP A 71 8.199 1.969 -9.041 1.00 0.75 H new ATOM 0 HB2 ASP A 71 6.367 3.014 -10.183 1.00 1.02 H new ATOM 0 HB3 ASP A 71 6.435 4.435 -9.160 1.00 1.02 H new ATOM 361 N VAL A 72 10.151 3.160 -8.144 1.00 0.87 N ATOM 362 CA VAL A 72 11.354 3.868 -7.743 1.00 0.97 C ATOM 363 C VAL A 72 12.413 3.733 -8.833 1.00 1.04 C ATOM 364 O VAL A 72 12.996 4.722 -9.276 1.00 1.14 O ATOM 365 CB VAL A 72 11.887 3.368 -6.376 1.00 1.08 C ATOM 366 CG1 VAL A 72 12.065 1.858 -6.369 1.00 1.20 C ATOM 367 CG2 VAL A 72 13.189 4.067 -6.015 1.00 1.37 C ATOM 0 H VAL A 72 10.318 2.221 -8.506 1.00 0.87 H new ATOM 0 HA VAL A 72 11.108 4.922 -7.616 1.00 0.97 H new ATOM 0 HB VAL A 72 11.143 3.618 -5.619 1.00 1.08 H new ATOM 0 HG11 VAL A 72 12.440 1.540 -5.396 1.00 1.20 H new ATOM 0 HG12 VAL A 72 11.106 1.378 -6.563 1.00 1.20 H new ATOM 0 HG13 VAL A 72 12.777 1.572 -7.143 1.00 1.20 H new ATOM 0 HG21 VAL A 72 13.544 3.700 -5.052 1.00 1.37 H new ATOM 0 HG22 VAL A 72 13.937 3.860 -6.780 1.00 1.37 H new ATOM 0 HG23 VAL A 72 13.020 5.142 -5.954 1.00 1.37 H new ATOM 377 N ASN A 73 12.657 2.504 -9.255 1.00 1.12 N ATOM 378 CA ASN A 73 13.503 2.243 -10.404 1.00 1.26 C ATOM 379 C ASN A 73 12.698 1.573 -11.516 1.00 1.27 C ATOM 380 O ASN A 73 12.293 0.419 -11.389 1.00 1.30 O ATOM 381 CB ASN A 73 14.735 1.393 -10.009 1.00 1.47 C ATOM 382 CG ASN A 73 14.444 0.251 -9.027 1.00 2.10 C ATOM 383 OD1 ASN A 73 15.266 -0.056 -8.163 1.00 2.80 O ATOM 384 ND2 ASN A 73 13.307 -0.409 -9.170 1.00 2.72 N ATOM 0 H ASN A 73 12.277 1.666 -8.814 1.00 1.12 H new ATOM 0 HA ASN A 73 13.874 3.196 -10.781 1.00 1.26 H new ATOM 0 HB2 ASN A 73 15.173 0.972 -10.914 1.00 1.47 H new ATOM 0 HB3 ASN A 73 15.485 2.050 -9.568 1.00 1.47 H new ATOM 0 HD21 ASN A 73 13.093 -1.195 -8.556 1.00 2.72 H new ATOM 0 HD22 ASN A 73 12.644 -0.132 -9.895 1.00 2.72 H new ATOM 391 N GLU A 74 12.433 2.299 -12.592 1.00 1.36 N ATOM 392 CA GLU A 74 11.749 1.709 -13.734 1.00 1.47 C ATOM 393 C GLU A 74 12.775 1.001 -14.604 1.00 1.66 C ATOM 394 O GLU A 74 13.612 1.637 -15.251 1.00 1.85 O ATOM 395 CB GLU A 74 10.981 2.764 -14.535 1.00 1.58 C ATOM 396 CG GLU A 74 10.068 2.176 -15.608 1.00 1.92 C ATOM 397 CD GLU A 74 9.054 1.190 -15.048 1.00 2.42 C ATOM 398 OE1 GLU A 74 8.040 1.630 -14.466 1.00 2.76 O ATOM 399 OE2 GLU A 74 9.266 -0.033 -15.184 1.00 3.10 O ATOM 0 H GLU A 74 12.677 3.284 -12.699 1.00 1.36 H new ATOM 0 HA GLU A 74 11.012 0.989 -13.378 1.00 1.47 H new ATOM 0 HB2 GLU A 74 10.382 3.363 -13.849 1.00 1.58 H new ATOM 0 HB3 GLU A 74 11.695 3.439 -15.008 1.00 1.58 H new ATOM 0 HG2 GLU A 74 9.540 2.986 -16.112 1.00 1.92 H new ATOM 0 HG3 GLU A 74 10.677 1.675 -16.361 1.00 1.92 H new ATOM 406 N GLY A 75 12.714 -0.315 -14.600 1.00 1.72 N ATOM 407 CA GLY A 75 13.766 -1.116 -15.189 1.00 1.98 C ATOM 408 C GLY A 75 14.509 -1.876 -14.115 1.00 1.93 C ATOM 409 O GLY A 75 15.685 -2.208 -14.263 1.00 2.40 O ATOM 0 H GLY A 75 11.947 -0.852 -14.195 1.00 1.72 H new ATOM 0 HA2 GLY A 75 13.341 -1.814 -15.910 1.00 1.98 H new ATOM 0 HA3 GLY A 75 14.458 -0.475 -15.736 1.00 1.98 H new ATOM 413 N GLY A 76 13.805 -2.136 -13.023 1.00 1.65 N ATOM 414 CA GLY A 76 14.371 -2.831 -11.892 1.00 1.58 C ATOM 415 C GLY A 76 13.278 -3.450 -11.052 1.00 1.36 C ATOM 416 O GLY A 76 12.133 -3.519 -11.497 1.00 1.30 O ATOM 0 H GLY A 76 12.828 -1.869 -12.903 1.00 1.65 H new ATOM 0 HA2 GLY A 76 15.055 -3.606 -12.239 1.00 1.58 H new ATOM 0 HA3 GLY A 76 14.955 -2.138 -11.287 1.00 1.58 H new ATOM 420 N PRO A 77 13.579 -3.904 -9.832 1.00 1.34 N ATOM 421 CA PRO A 77 12.575 -4.533 -8.972 1.00 1.20 C ATOM 422 C PRO A 77 11.530 -3.533 -8.477 1.00 0.98 C ATOM 423 O PRO A 77 11.871 -2.446 -8.003 1.00 1.03 O ATOM 424 CB PRO A 77 13.400 -5.068 -7.800 1.00 1.39 C ATOM 425 CG PRO A 77 14.611 -4.201 -7.761 1.00 1.59 C ATOM 426 CD PRO A 77 14.902 -3.832 -9.190 1.00 1.55 C ATOM 0 HA PRO A 77 12.008 -5.301 -9.498 1.00 1.20 H new ATOM 0 HB2 PRO A 77 12.842 -5.011 -6.865 1.00 1.39 H new ATOM 0 HB3 PRO A 77 13.667 -6.114 -7.949 1.00 1.39 H new ATOM 0 HG2 PRO A 77 14.435 -3.311 -7.156 1.00 1.59 H new ATOM 0 HG3 PRO A 77 15.454 -4.728 -7.315 1.00 1.59 H new ATOM 0 HD2 PRO A 77 15.334 -2.834 -9.268 1.00 1.55 H new ATOM 0 HD3 PRO A 77 15.610 -4.523 -9.648 1.00 1.55 H new ATOM 434 N SER A 78 10.263 -3.906 -8.587 1.00 0.87 N ATOM 435 CA SER A 78 9.174 -3.072 -8.107 1.00 0.69 C ATOM 436 C SER A 78 8.794 -3.493 -6.697 1.00 0.53 C ATOM 437 O SER A 78 8.932 -4.663 -6.334 1.00 0.64 O ATOM 438 CB SER A 78 7.966 -3.186 -9.043 1.00 0.86 C ATOM 439 OG SER A 78 8.320 -2.838 -10.373 1.00 1.55 O ATOM 0 H SER A 78 9.964 -4.786 -9.007 1.00 0.87 H new ATOM 0 HA SER A 78 9.499 -2.032 -8.092 1.00 0.69 H new ATOM 0 HB2 SER A 78 7.578 -4.205 -9.020 1.00 0.86 H new ATOM 0 HB3 SER A 78 7.167 -2.533 -8.693 1.00 0.86 H new ATOM 0 HG SER A 78 7.534 -2.920 -10.953 1.00 1.55 H new ATOM 445 N TYR A 79 8.333 -2.548 -5.896 1.00 0.36 N ATOM 446 CA TYR A 79 7.971 -2.845 -4.521 1.00 0.35 C ATOM 447 C TYR A 79 6.458 -2.953 -4.408 1.00 0.32 C ATOM 448 O TYR A 79 5.749 -2.409 -5.241 1.00 0.43 O ATOM 449 CB TYR A 79 8.490 -1.754 -3.583 1.00 0.43 C ATOM 450 CG TYR A 79 9.999 -1.599 -3.572 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.841 -2.674 -3.833 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.579 -0.367 -3.298 1.00 0.75 C ATOM 453 CE1 TYR A 79 12.219 -2.523 -3.819 1.00 0.80 C ATOM 454 CE2 TYR A 79 11.952 -0.208 -3.283 1.00 0.89 C ATOM 455 CZ TYR A 79 12.768 -1.289 -3.543 1.00 0.83 C ATOM 456 OH TYR A 79 14.139 -1.132 -3.526 1.00 1.00 O ATOM 0 H TYR A 79 8.201 -1.575 -6.171 1.00 0.36 H new ATOM 0 HA TYR A 79 8.425 -3.792 -4.231 1.00 0.35 H new ATOM 0 HB2 TYR A 79 8.042 -0.803 -3.870 1.00 0.43 H new ATOM 0 HB3 TYR A 79 8.153 -1.973 -2.570 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.415 -3.642 -4.050 1.00 0.69 H new ATOM 0 HD2 TYR A 79 9.945 0.483 -3.093 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.859 -3.368 -4.023 1.00 0.80 H new ATOM 0 HE2 TYR A 79 12.384 0.758 -3.069 1.00 0.89 H new ATOM 0 HH TYR A 79 14.359 -0.200 -3.316 1.00 1.00 H new ATOM 466 N LYS A 80 5.958 -3.664 -3.406 1.00 0.23 N ATOM 467 CA LYS A 80 4.517 -3.738 -3.194 1.00 0.21 C ATOM 468 C LYS A 80 4.171 -3.307 -1.776 1.00 0.19 C ATOM 469 O LYS A 80 4.788 -3.762 -0.821 1.00 0.20 O ATOM 470 CB LYS A 80 3.961 -5.146 -3.469 1.00 0.25 C ATOM 471 CG LYS A 80 4.235 -5.654 -4.879 1.00 0.29 C ATOM 472 CD LYS A 80 3.806 -4.654 -5.947 1.00 0.30 C ATOM 473 CE LYS A 80 2.354 -4.816 -6.377 1.00 0.48 C ATOM 474 NZ LYS A 80 2.051 -6.202 -6.820 1.00 0.80 N ATOM 0 H LYS A 80 6.518 -4.191 -2.736 1.00 0.23 H new ATOM 0 HA LYS A 80 4.049 -3.057 -3.906 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.394 -5.843 -2.752 1.00 0.25 H new ATOM 0 HB3 LYS A 80 2.884 -5.140 -3.298 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.299 -5.864 -4.987 1.00 0.29 H new ATOM 0 HG3 LYS A 80 3.707 -6.595 -5.033 1.00 0.29 H new ATOM 0 HD2 LYS A 80 3.955 -3.643 -5.568 1.00 0.30 H new ATOM 0 HD3 LYS A 80 4.450 -4.766 -6.819 1.00 0.30 H new ATOM 0 HE2 LYS A 80 1.699 -4.550 -5.547 1.00 0.48 H new ATOM 0 HE3 LYS A 80 2.138 -4.121 -7.189 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 1.265 -6.185 -7.501 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 2.892 -6.613 -7.273 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 1.784 -6.779 -5.997 1.00 0.80 H new ATOM 488 N LEU A 81 3.182 -2.432 -1.662 1.00 0.20 N ATOM 489 CA LEU A 81 2.770 -1.860 -0.382 1.00 0.18 C ATOM 490 C LEU A 81 1.448 -2.468 0.053 1.00 0.19 C ATOM 491 O LEU A 81 0.391 -1.935 -0.277 1.00 0.20 O ATOM 492 CB LEU A 81 2.559 -0.347 -0.526 1.00 0.19 C ATOM 493 CG LEU A 81 2.805 0.511 0.719 1.00 0.19 C ATOM 494 CD1 LEU A 81 1.813 1.648 0.759 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.702 -0.304 1.994 1.00 0.20 C ATOM 0 H LEU A 81 2.638 -2.095 -2.457 1.00 0.20 H new ATOM 0 HA LEU A 81 3.549 -2.068 0.351 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.214 0.012 -1.320 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.534 -0.178 -0.857 1.00 0.19 H new ATOM 0 HG LEU A 81 3.819 0.905 0.657 1.00 0.19 H new ATOM 0 HD11 LEU A 81 1.992 2.256 1.646 1.00 0.23 H new ATOM 0 HD12 LEU A 81 1.930 2.264 -0.132 1.00 0.23 H new ATOM 0 HD13 LEU A 81 0.800 1.246 0.792 1.00 0.23 H new ATOM 0 HD21 LEU A 81 2.883 0.341 2.854 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.705 -0.738 2.069 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.444 -1.102 1.977 1.00 0.20 H new ATOM 507 N PRO A 82 1.480 -3.575 0.791 1.00 0.22 N ATOM 508 CA PRO A 82 0.268 -4.188 1.324 1.00 0.23 C ATOM 509 C PRO A 82 -0.457 -3.237 2.263 1.00 0.20 C ATOM 510 O PRO A 82 0.003 -2.959 3.370 1.00 0.19 O ATOM 511 CB PRO A 82 0.787 -5.415 2.069 1.00 0.28 C ATOM 512 CG PRO A 82 2.120 -5.676 1.473 1.00 0.31 C ATOM 513 CD PRO A 82 2.678 -4.323 1.152 1.00 0.27 C ATOM 0 HA PRO A 82 -0.457 -4.441 0.550 1.00 0.23 H new ATOM 0 HB2 PRO A 82 0.861 -5.227 3.140 1.00 0.28 H new ATOM 0 HB3 PRO A 82 0.121 -6.268 1.941 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.764 -6.213 2.169 1.00 0.31 H new ATOM 0 HG3 PRO A 82 2.037 -6.291 0.577 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.192 -3.881 2.006 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.396 -4.362 0.333 1.00 0.27 H new ATOM 521 N TYR A 83 -1.594 -2.749 1.806 1.00 0.22 N ATOM 522 CA TYR A 83 -2.337 -1.740 2.515 1.00 0.21 C ATOM 523 C TYR A 83 -3.695 -2.276 2.948 1.00 0.21 C ATOM 524 O TYR A 83 -4.465 -2.783 2.134 1.00 0.22 O ATOM 525 CB TYR A 83 -2.460 -0.504 1.608 1.00 0.27 C ATOM 526 CG TYR A 83 -3.766 0.248 1.696 1.00 0.41 C ATOM 527 CD1 TYR A 83 -4.162 0.876 2.863 1.00 0.50 C ATOM 528 CD2 TYR A 83 -4.596 0.336 0.590 1.00 0.62 C ATOM 529 CE1 TYR A 83 -5.352 1.575 2.927 1.00 0.73 C ATOM 530 CE2 TYR A 83 -5.784 1.027 0.643 1.00 0.82 C ATOM 531 CZ TYR A 83 -6.159 1.644 1.811 1.00 0.86 C ATOM 532 OH TYR A 83 -7.344 2.340 1.859 1.00 1.10 O ATOM 0 H TYR A 83 -2.025 -3.045 0.930 1.00 0.22 H new ATOM 0 HA TYR A 83 -1.815 -1.455 3.429 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -1.650 0.183 1.851 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -2.313 -0.819 0.575 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -3.531 0.819 3.738 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -4.305 -0.147 -0.331 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -5.648 2.063 3.844 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -6.418 1.084 -0.229 1.00 0.82 H new ATOM 0 HH TYR A 83 -7.789 2.289 0.987 1.00 1.10 H new ATOM 542 N ASN A 84 -3.945 -2.198 4.245 1.00 0.27 N ATOM 543 CA ASN A 84 -5.238 -2.550 4.813 1.00 0.31 C ATOM 544 C ASN A 84 -6.015 -1.276 5.089 1.00 0.32 C ATOM 545 O ASN A 84 -5.463 -0.298 5.594 1.00 0.39 O ATOM 546 CB ASN A 84 -5.048 -3.337 6.111 1.00 0.44 C ATOM 547 CG ASN A 84 -6.350 -3.618 6.841 1.00 1.14 C ATOM 548 OD1 ASN A 84 -7.407 -3.752 6.232 1.00 1.98 O ATOM 549 ND2 ASN A 84 -6.286 -3.688 8.158 1.00 2.00 N ATOM 0 H ASN A 84 -3.259 -1.889 4.934 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.789 -3.174 4.109 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -4.555 -4.283 5.885 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -4.383 -2.780 6.771 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -7.132 -3.858 8.701 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -5.390 -3.572 8.632 1.00 2.00 H new ATOM 556 N THR A 85 -7.294 -1.298 4.780 1.00 0.32 N ATOM 557 CA THR A 85 -8.113 -0.100 4.840 1.00 0.34 C ATOM 558 C THR A 85 -8.443 0.292 6.276 1.00 0.35 C ATOM 559 O THR A 85 -8.908 1.403 6.538 1.00 0.40 O ATOM 560 CB THR A 85 -9.405 -0.285 4.033 1.00 0.37 C ATOM 561 OG1 THR A 85 -10.078 -1.484 4.440 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.081 -0.372 2.556 1.00 0.41 C ATOM 0 H THR A 85 -7.794 -2.136 4.483 1.00 0.32 H new ATOM 0 HA THR A 85 -7.531 0.710 4.399 1.00 0.34 H new ATOM 0 HB THR A 85 -10.054 0.571 4.216 1.00 0.37 H new ATOM 0 HG1 THR A 85 -10.901 -1.590 3.919 1.00 0.38 H new ATOM 0 HG21 THR A 85 -10.002 -0.503 1.989 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.586 0.545 2.237 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.421 -1.221 2.378 1.00 0.41 H new ATOM 570 N SER A 86 -8.193 -0.623 7.200 1.00 0.33 N ATOM 571 CA SER A 86 -8.454 -0.375 8.608 1.00 0.37 C ATOM 572 C SER A 86 -7.201 0.141 9.322 1.00 0.31 C ATOM 573 O SER A 86 -7.250 0.503 10.499 1.00 0.33 O ATOM 574 CB SER A 86 -8.948 -1.656 9.274 1.00 0.49 C ATOM 575 OG SER A 86 -10.025 -2.220 8.541 1.00 1.30 O ATOM 0 H SER A 86 -7.809 -1.546 6.999 1.00 0.33 H new ATOM 0 HA SER A 86 -9.223 0.394 8.684 1.00 0.37 H new ATOM 0 HB2 SER A 86 -8.131 -2.375 9.341 1.00 0.49 H new ATOM 0 HB3 SER A 86 -9.268 -1.441 10.293 1.00 0.49 H new ATOM 0 HG SER A 86 -10.327 -3.041 8.983 1.00 1.30 H new ATOM 581 N ASP A 87 -6.086 0.192 8.602 1.00 0.29 N ATOM 582 CA ASP A 87 -4.818 0.595 9.202 1.00 0.28 C ATOM 583 C ASP A 87 -4.436 2.004 8.769 1.00 0.20 C ATOM 584 O ASP A 87 -4.847 2.477 7.708 1.00 0.22 O ATOM 585 CB ASP A 87 -3.700 -0.391 8.849 1.00 0.38 C ATOM 586 CG ASP A 87 -3.672 -1.603 9.765 1.00 0.93 C ATOM 587 OD1 ASP A 87 -3.264 -1.464 10.936 1.00 1.55 O ATOM 588 OD2 ASP A 87 -4.067 -2.703 9.322 1.00 1.37 O ATOM 0 H ASP A 87 -6.033 -0.039 7.610 1.00 0.29 H new ATOM 0 HA ASP A 87 -4.949 0.589 10.284 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -3.827 -0.723 7.819 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -2.740 0.122 8.903 1.00 0.38 H new ATOM 593 N ASP A 88 -3.653 2.665 9.607 1.00 0.19 N ATOM 594 CA ASP A 88 -3.271 4.056 9.387 1.00 0.14 C ATOM 595 C ASP A 88 -2.170 4.168 8.344 1.00 0.12 C ATOM 596 O ASP A 88 -1.333 3.271 8.229 1.00 0.15 O ATOM 597 CB ASP A 88 -2.793 4.696 10.693 1.00 0.18 C ATOM 598 CG ASP A 88 -3.817 4.577 11.804 1.00 0.24 C ATOM 599 OD1 ASP A 88 -4.711 5.444 11.892 1.00 0.41 O ATOM 600 OD2 ASP A 88 -3.735 3.609 12.588 1.00 0.39 O ATOM 0 H ASP A 88 -3.264 2.256 10.457 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.154 4.582 9.024 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -1.863 4.222 11.007 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.571 5.749 10.518 1.00 0.18 H new ATOM 605 N PRO A 89 -2.155 5.264 7.570 1.00 0.11 N ATOM 606 CA PRO A 89 -1.185 5.469 6.485 1.00 0.11 C ATOM 607 C PRO A 89 0.257 5.310 6.931 1.00 0.10 C ATOM 608 O PRO A 89 0.958 4.402 6.480 1.00 0.11 O ATOM 609 CB PRO A 89 -1.426 6.920 6.052 1.00 0.13 C ATOM 610 CG PRO A 89 -2.268 7.520 7.128 1.00 0.15 C ATOM 611 CD PRO A 89 -3.083 6.398 7.672 1.00 0.13 C ATOM 0 HA PRO A 89 -1.325 4.730 5.696 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.485 7.459 5.943 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -1.932 6.963 5.087 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -1.649 7.968 7.906 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -2.905 8.311 6.732 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.392 6.580 8.701 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -3.991 6.235 7.091 1.00 0.13 H new ATOM 619 N TRP A 90 0.681 6.174 7.842 1.00 0.12 N ATOM 620 CA TRP A 90 2.066 6.209 8.282 1.00 0.14 C ATOM 621 C TRP A 90 2.476 4.899 8.939 1.00 0.13 C ATOM 622 O TRP A 90 3.645 4.551 8.939 1.00 0.14 O ATOM 623 CB TRP A 90 2.305 7.390 9.227 1.00 0.19 C ATOM 624 CG TRP A 90 1.211 7.592 10.231 1.00 0.95 C ATOM 625 CD1 TRP A 90 1.054 6.945 11.423 1.00 1.84 C ATOM 626 CD2 TRP A 90 0.121 8.513 10.128 1.00 1.69 C ATOM 627 NE1 TRP A 90 -0.073 7.403 12.059 1.00 2.31 N ATOM 628 CE2 TRP A 90 -0.663 8.367 11.284 1.00 2.19 C ATOM 629 CE3 TRP A 90 -0.273 9.444 9.161 1.00 2.57 C ATOM 630 CZ2 TRP A 90 -1.812 9.120 11.506 1.00 2.98 C ATOM 631 CZ3 TRP A 90 -1.412 10.193 9.383 1.00 3.51 C ATOM 632 CH2 TRP A 90 -2.171 10.026 10.546 1.00 3.56 C ATOM 0 H TRP A 90 0.080 6.864 8.293 1.00 0.12 H new ATOM 0 HA TRP A 90 2.690 6.344 7.399 1.00 0.14 H new ATOM 0 HB2 TRP A 90 3.246 7.236 9.755 1.00 0.19 H new ATOM 0 HB3 TRP A 90 2.416 8.299 8.636 1.00 0.19 H new ATOM 0 HD1 TRP A 90 1.718 6.185 11.808 1.00 1.84 H new ATOM 0 HE1 TRP A 90 -0.416 7.078 12.963 1.00 2.31 H new ATOM 0 HE3 TRP A 90 0.303 9.575 8.257 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 -2.399 8.994 12.404 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 -1.722 10.920 8.646 1.00 3.51 H new ATOM 0 HH2 TRP A 90 -3.059 10.625 10.689 1.00 3.56 H new ATOM 643 N LEU A 91 1.514 4.171 9.482 1.00 0.13 N ATOM 644 CA LEU A 91 1.797 2.881 10.091 1.00 0.15 C ATOM 645 C LEU A 91 1.966 1.810 9.018 1.00 0.15 C ATOM 646 O LEU A 91 2.983 1.126 8.973 1.00 0.18 O ATOM 647 CB LEU A 91 0.682 2.486 11.058 1.00 0.17 C ATOM 648 CG LEU A 91 0.459 3.454 12.220 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.604 2.916 13.163 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.762 3.691 12.965 1.00 0.33 C ATOM 0 H LEU A 91 0.533 4.450 9.514 1.00 0.13 H new ATOM 0 HA LEU A 91 2.728 2.965 10.651 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.248 2.395 10.498 1.00 0.17 H new ATOM 0 HB3 LEU A 91 0.907 1.500 11.465 1.00 0.17 H new ATOM 0 HG LEU A 91 0.111 4.406 11.818 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -0.750 3.617 13.984 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.542 2.791 12.621 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.284 1.953 13.561 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.589 4.382 13.790 1.00 0.33 H new ATOM 0 HD22 LEU A 91 2.135 2.744 13.357 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.499 4.117 12.284 1.00 0.33 H new ATOM 662 N THR A 92 0.967 1.687 8.153 1.00 0.14 N ATOM 663 CA THR A 92 0.991 0.722 7.057 1.00 0.16 C ATOM 664 C THR A 92 2.218 0.927 6.176 1.00 0.14 C ATOM 665 O THR A 92 2.898 -0.027 5.792 1.00 0.15 O ATOM 666 CB THR A 92 -0.276 0.864 6.196 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.440 0.686 7.010 1.00 0.25 O ATOM 668 CG2 THR A 92 -0.286 -0.138 5.053 1.00 0.20 C ATOM 0 H THR A 92 0.118 2.251 8.190 1.00 0.14 H new ATOM 0 HA THR A 92 1.030 -0.276 7.493 1.00 0.16 H new ATOM 0 HB THR A 92 -0.280 1.865 5.766 1.00 0.17 H new ATOM 0 HG1 THR A 92 -1.604 1.501 7.529 1.00 0.25 H new ATOM 0 HG21 THR A 92 -1.195 -0.010 4.465 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.584 0.027 4.417 1.00 0.20 H new ATOM 0 HG23 THR A 92 -0.254 -1.150 5.456 1.00 0.20 H new ATOM 676 N ALA A 93 2.504 2.184 5.888 1.00 0.12 N ATOM 677 CA ALA A 93 3.608 2.539 5.033 1.00 0.12 C ATOM 678 C ALA A 93 4.928 2.260 5.726 1.00 0.11 C ATOM 679 O ALA A 93 5.877 1.777 5.111 1.00 0.11 O ATOM 680 CB ALA A 93 3.496 3.999 4.661 1.00 0.12 C ATOM 0 H ALA A 93 1.975 2.981 6.242 1.00 0.12 H new ATOM 0 HA ALA A 93 3.574 1.935 4.126 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.329 4.274 4.014 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.556 4.170 4.136 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.522 4.608 5.565 1.00 0.12 H new ATOM 686 N TYR A 94 4.973 2.559 7.017 1.00 0.11 N ATOM 687 CA TYR A 94 6.153 2.317 7.828 1.00 0.12 C ATOM 688 C TYR A 94 6.430 0.821 7.886 1.00 0.15 C ATOM 689 O TYR A 94 7.576 0.384 7.792 1.00 0.15 O ATOM 690 CB TYR A 94 5.928 2.856 9.233 1.00 0.15 C ATOM 691 CG TYR A 94 7.198 3.065 10.015 1.00 0.19 C ATOM 692 CD1 TYR A 94 7.861 1.993 10.583 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.726 4.335 10.191 1.00 0.20 C ATOM 694 CE1 TYR A 94 9.026 2.171 11.305 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.891 4.527 10.910 1.00 0.26 C ATOM 696 CZ TYR A 94 9.534 3.442 11.469 1.00 0.30 C ATOM 697 OH TYR A 94 10.693 3.624 12.187 1.00 0.36 O ATOM 0 H TYR A 94 4.194 2.975 7.528 1.00 0.11 H new ATOM 0 HA TYR A 94 7.009 2.825 7.385 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.393 3.803 9.167 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.286 2.165 9.779 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.461 0.997 10.460 1.00 0.23 H new ATOM 0 HD2 TYR A 94 7.220 5.186 9.760 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.534 1.322 11.737 1.00 0.28 H new ATOM 0 HE2 TYR A 94 9.295 5.521 11.033 1.00 0.26 H new ATOM 0 HH TYR A 94 10.918 4.578 12.209 1.00 0.36 H new ATOM 707 N ASN A 95 5.356 0.047 8.038 1.00 0.17 N ATOM 708 CA ASN A 95 5.442 -1.410 8.070 1.00 0.21 C ATOM 709 C ASN A 95 6.150 -1.935 6.832 1.00 0.20 C ATOM 710 O ASN A 95 7.108 -2.690 6.938 1.00 0.22 O ATOM 711 CB ASN A 95 4.049 -2.039 8.175 1.00 0.27 C ATOM 712 CG ASN A 95 3.454 -1.913 9.565 1.00 1.06 C ATOM 713 OD1 ASN A 95 4.176 -1.870 10.559 1.00 1.64 O ATOM 714 ND2 ASN A 95 2.133 -1.862 9.644 1.00 1.91 N ATOM 0 H ASN A 95 4.409 0.410 8.142 1.00 0.17 H new ATOM 0 HA ASN A 95 6.019 -1.688 8.952 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.384 -1.562 7.455 1.00 0.27 H new ATOM 0 HB3 ASN A 95 4.109 -3.093 7.904 1.00 0.27 H new ATOM 0 HD21 ASN A 95 1.679 -1.784 10.554 1.00 1.91 H new ATOM 0 HD22 ASN A 95 1.569 -1.901 8.795 1.00 1.91 H new ATOM 721 N PHE A 96 5.685 -1.515 5.664 1.00 0.18 N ATOM 722 CA PHE A 96 6.314 -1.910 4.411 1.00 0.18 C ATOM 723 C PHE A 96 7.725 -1.347 4.308 1.00 0.15 C ATOM 724 O PHE A 96 8.645 -2.033 3.857 1.00 0.17 O ATOM 725 CB PHE A 96 5.469 -1.459 3.219 1.00 0.18 C ATOM 726 CG PHE A 96 6.226 -1.427 1.917 1.00 0.20 C ATOM 727 CD1 PHE A 96 6.665 -2.603 1.326 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.503 -0.222 1.290 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.365 -2.572 0.135 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.201 -0.190 0.098 1.00 0.25 C ATOM 731 CZ PHE A 96 7.631 -1.367 -0.479 1.00 0.29 C ATOM 0 H PHE A 96 4.876 -0.902 5.557 1.00 0.18 H new ATOM 0 HA PHE A 96 6.381 -2.998 4.396 1.00 0.18 H new ATOM 0 HB2 PHE A 96 4.615 -2.129 3.116 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.071 -0.465 3.422 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.458 -3.551 1.801 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.169 0.702 1.738 1.00 0.20 H new ATOM 0 HE1 PHE A 96 7.704 -3.493 -0.315 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.410 0.755 -0.381 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.176 -1.344 -1.411 1.00 0.29 H new ATOM 741 N LEU A 97 7.894 -0.109 4.736 1.00 0.12 N ATOM 742 CA LEU A 97 9.186 0.547 4.665 1.00 0.12 C ATOM 743 C LEU A 97 10.235 -0.215 5.471 1.00 0.14 C ATOM 744 O LEU A 97 11.346 -0.415 5.004 1.00 0.20 O ATOM 745 CB LEU A 97 9.075 1.988 5.148 1.00 0.10 C ATOM 746 CG LEU A 97 9.649 3.024 4.192 1.00 0.10 C ATOM 747 CD1 LEU A 97 8.876 2.994 2.887 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.600 4.410 4.807 1.00 0.10 C ATOM 0 H LEU A 97 7.151 0.463 5.137 1.00 0.12 H new ATOM 0 HA LEU A 97 9.508 0.554 3.624 1.00 0.12 H new ATOM 0 HB2 LEU A 97 8.024 2.218 5.324 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.585 2.076 6.107 1.00 0.10 H new ATOM 0 HG LEU A 97 10.693 2.782 3.995 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.288 3.736 2.203 1.00 0.13 H new ATOM 0 HD12 LEU A 97 8.957 2.004 2.439 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.827 3.221 3.080 1.00 0.13 H new ATOM 0 HD21 LEU A 97 10.015 5.134 4.106 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.566 4.673 5.030 1.00 0.10 H new ATOM 0 HD23 LEU A 97 10.184 4.420 5.728 1.00 0.10 H new ATOM 760 N GLN A 98 9.883 -0.657 6.667 1.00 0.19 N ATOM 761 CA GLN A 98 10.812 -1.437 7.480 1.00 0.26 C ATOM 762 C GLN A 98 10.856 -2.891 7.008 1.00 0.27 C ATOM 763 O GLN A 98 11.855 -3.582 7.182 1.00 0.33 O ATOM 764 CB GLN A 98 10.440 -1.366 8.962 1.00 0.34 C ATOM 765 CG GLN A 98 9.089 -1.973 9.281 1.00 1.08 C ATOM 766 CD GLN A 98 8.784 -1.976 10.763 1.00 1.95 C ATOM 767 OE1 GLN A 98 7.512 -1.863 11.105 1.00 2.43 O flip ATOM 768 NE2 GLN A 98 9.685 -2.076 11.596 1.00 2.80 N flip ATOM 0 H GLN A 98 8.972 -0.494 7.096 1.00 0.19 H new ATOM 0 HA GLN A 98 11.805 -1.005 7.359 1.00 0.26 H new ATOM 0 HB2 GLN A 98 11.205 -1.879 9.544 1.00 0.34 H new ATOM 0 HB3 GLN A 98 10.444 -0.323 9.279 1.00 0.34 H new ATOM 0 HG2 GLN A 98 8.313 -1.417 8.756 1.00 1.08 H new ATOM 0 HG3 GLN A 98 9.057 -2.996 8.906 1.00 1.08 H new ATOM 0 HE21 GLN A 98 10.655 -2.161 11.291 1.00 2.80 H new ATOM 0 HE22 GLN A 98 9.462 -2.074 12.591 1.00 2.80 H new ATOM 777 N LYS A 99 9.767 -3.338 6.396 1.00 0.27 N ATOM 778 CA LYS A 99 9.672 -4.691 5.858 1.00 0.31 C ATOM 779 C LYS A 99 10.684 -4.894 4.738 1.00 0.30 C ATOM 780 O LYS A 99 11.346 -5.930 4.664 1.00 0.35 O ATOM 781 CB LYS A 99 8.242 -4.923 5.344 1.00 0.34 C ATOM 782 CG LYS A 99 7.958 -6.304 4.751 1.00 0.42 C ATOM 783 CD LYS A 99 8.362 -6.386 3.285 1.00 0.47 C ATOM 784 CE LYS A 99 7.706 -7.565 2.583 1.00 0.79 C ATOM 785 NZ LYS A 99 8.180 -8.874 3.109 1.00 1.30 N ATOM 0 H LYS A 99 8.927 -2.776 6.258 1.00 0.27 H new ATOM 0 HA LYS A 99 9.897 -5.412 6.644 1.00 0.31 H new ATOM 0 HB2 LYS A 99 7.549 -4.754 6.168 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.024 -4.172 4.585 1.00 0.34 H new ATOM 0 HG2 LYS A 99 8.498 -7.061 5.319 1.00 0.42 H new ATOM 0 HG3 LYS A 99 6.896 -6.530 4.848 1.00 0.42 H new ATOM 0 HD2 LYS A 99 8.084 -5.461 2.779 1.00 0.47 H new ATOM 0 HD3 LYS A 99 9.446 -6.476 3.211 1.00 0.47 H new ATOM 0 HE2 LYS A 99 6.624 -7.499 2.702 1.00 0.79 H new ATOM 0 HE3 LYS A 99 7.913 -7.509 1.514 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 7.730 -9.646 2.576 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 9.213 -8.937 3.004 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 7.929 -8.955 4.115 1.00 1.30 H new ATOM 799 N ASN A 100 10.801 -3.899 3.871 1.00 0.26 N ATOM 800 CA ASN A 100 11.693 -3.997 2.726 1.00 0.29 C ATOM 801 C ASN A 100 12.993 -3.244 2.986 1.00 0.28 C ATOM 802 O ASN A 100 13.942 -3.320 2.204 1.00 0.36 O ATOM 803 CB ASN A 100 11.016 -3.437 1.477 1.00 0.33 C ATOM 804 CG ASN A 100 11.614 -3.979 0.194 1.00 0.52 C ATOM 805 OD1 ASN A 100 11.626 -3.298 -0.826 1.00 1.13 O ATOM 806 ND2 ASN A 100 12.108 -5.208 0.235 1.00 1.10 N ATOM 0 H ASN A 100 10.291 -3.018 3.938 1.00 0.26 H new ATOM 0 HA ASN A 100 11.924 -5.050 2.567 1.00 0.29 H new ATOM 0 HB2 ASN A 100 9.953 -3.676 1.507 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.098 -2.350 1.481 1.00 0.33 H new ATOM 0 HD21 ASN A 100 12.518 -5.621 -0.603 1.00 1.10 H new ATOM 0 HD22 ASN A 100 12.078 -5.741 1.104 1.00 1.10 H new ATOM 813 N ASP A 101 13.009 -2.528 4.107 1.00 0.25 N ATOM 814 CA ASP A 101 14.134 -1.682 4.504 1.00 0.27 C ATOM 815 C ASP A 101 14.320 -0.534 3.510 1.00 0.24 C ATOM 816 O ASP A 101 15.350 -0.414 2.841 1.00 0.28 O ATOM 817 CB ASP A 101 15.423 -2.494 4.653 1.00 0.38 C ATOM 818 CG ASP A 101 16.506 -1.729 5.389 1.00 1.09 C ATOM 819 OD1 ASP A 101 16.405 -1.578 6.625 1.00 1.17 O ATOM 820 OD2 ASP A 101 17.461 -1.265 4.731 1.00 2.01 O ATOM 0 H ASP A 101 12.236 -2.518 4.772 1.00 0.25 H new ATOM 0 HA ASP A 101 13.903 -1.257 5.481 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.207 -3.418 5.189 1.00 0.38 H new ATOM 0 HB3 ASP A 101 15.788 -2.776 3.665 1.00 0.38 H new ATOM 825 N LEU A 102 13.298 0.302 3.411 1.00 0.20 N ATOM 826 CA LEU A 102 13.320 1.459 2.531 1.00 0.20 C ATOM 827 C LEU A 102 13.662 2.708 3.321 1.00 0.19 C ATOM 828 O LEU A 102 13.653 2.699 4.551 1.00 0.22 O ATOM 829 CB LEU A 102 11.954 1.667 1.861 1.00 0.19 C ATOM 830 CG LEU A 102 11.493 0.596 0.865 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.623 -0.341 0.475 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.315 -0.173 1.427 1.00 0.23 C ATOM 0 H LEU A 102 12.431 0.197 3.938 1.00 0.20 H new ATOM 0 HA LEU A 102 14.074 1.278 1.765 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.201 1.746 2.645 1.00 0.19 H new ATOM 0 HB3 LEU A 102 11.975 2.625 1.342 1.00 0.19 H new ATOM 0 HG LEU A 102 11.175 1.104 -0.045 1.00 0.24 H new ATOM 0 HD11 LEU A 102 12.252 -1.084 -0.232 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.427 0.231 0.012 1.00 0.26 H new ATOM 0 HD13 LEU A 102 13.002 -0.844 1.365 1.00 0.26 H new ATOM 0 HD21 LEU A 102 9.999 -0.930 0.709 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.607 -0.657 2.359 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.490 0.513 1.618 1.00 0.23 H new ATOM 844 N ASN A 103 13.943 3.783 2.607 1.00 0.20 N ATOM 845 CA ASN A 103 14.238 5.058 3.234 1.00 0.21 C ATOM 846 C ASN A 103 12.943 5.711 3.712 1.00 0.18 C ATOM 847 O ASN A 103 11.955 5.744 2.979 1.00 0.16 O ATOM 848 CB ASN A 103 14.948 5.980 2.240 1.00 0.26 C ATOM 849 CG ASN A 103 15.891 6.954 2.923 1.00 0.35 C ATOM 850 OD1 ASN A 103 16.441 6.663 3.983 1.00 0.87 O ATOM 851 ND2 ASN A 103 16.094 8.110 2.316 1.00 0.88 N ATOM 0 H ASN A 103 13.973 3.798 1.588 1.00 0.20 H new ATOM 0 HA ASN A 103 14.892 4.889 4.090 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.509 5.377 1.526 1.00 0.26 H new ATOM 0 HB3 ASN A 103 14.204 6.538 1.671 1.00 0.26 H new ATOM 0 HD21 ASN A 103 16.726 8.797 2.726 1.00 0.88 H new ATOM 0 HD22 ASN A 103 15.619 8.315 1.437 1.00 0.88 H new ATOM 858 N PRO A 104 12.938 6.240 4.952 1.00 0.21 N ATOM 859 CA PRO A 104 11.756 6.870 5.566 1.00 0.21 C ATOM 860 C PRO A 104 11.186 8.005 4.723 1.00 0.22 C ATOM 861 O PRO A 104 10.058 8.443 4.932 1.00 0.23 O ATOM 862 CB PRO A 104 12.282 7.392 6.904 1.00 0.28 C ATOM 863 CG PRO A 104 13.463 6.538 7.198 1.00 0.32 C ATOM 864 CD PRO A 104 14.092 6.254 5.867 1.00 0.28 C ATOM 0 HA PRO A 104 10.930 6.166 5.668 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.559 8.444 6.838 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.528 7.309 7.687 1.00 0.28 H new ATOM 0 HG2 PRO A 104 14.161 7.048 7.861 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.166 5.615 7.697 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.817 7.020 5.591 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.620 5.300 5.865 1.00 0.28 H new ATOM 872 N MET A 105 11.980 8.469 3.766 1.00 0.24 N ATOM 873 CA MET A 105 11.545 9.471 2.803 1.00 0.29 C ATOM 874 C MET A 105 10.321 8.983 2.024 1.00 0.26 C ATOM 875 O MET A 105 9.496 9.776 1.571 1.00 0.34 O ATOM 876 CB MET A 105 12.679 9.765 1.827 1.00 0.35 C ATOM 877 CG MET A 105 12.320 10.778 0.760 1.00 0.44 C ATOM 878 SD MET A 105 13.511 10.810 -0.587 1.00 0.92 S ATOM 879 CE MET A 105 13.343 9.142 -1.218 1.00 2.08 C ATOM 0 H MET A 105 12.944 8.161 3.636 1.00 0.24 H new ATOM 0 HA MET A 105 11.275 10.377 3.346 1.00 0.29 H new ATOM 0 HB2 MET A 105 13.541 10.130 2.385 1.00 0.35 H new ATOM 0 HB3 MET A 105 12.981 8.835 1.345 1.00 0.35 H new ATOM 0 HG2 MET A 105 11.332 10.547 0.362 1.00 0.44 H new ATOM 0 HG3 MET A 105 12.259 11.769 1.210 1.00 0.44 H new ATOM 0 HE1 MET A 105 13.591 9.128 -2.279 1.00 2.08 H new ATOM 0 HE2 MET A 105 14.019 8.479 -0.678 1.00 2.08 H new ATOM 0 HE3 MET A 105 12.316 8.803 -1.081 1.00 2.08 H new ATOM 889 N PHE A 106 10.200 7.668 1.891 1.00 0.20 N ATOM 890 CA PHE A 106 9.144 7.075 1.081 1.00 0.19 C ATOM 891 C PHE A 106 7.836 7.026 1.857 1.00 0.16 C ATOM 892 O PHE A 106 6.760 6.969 1.266 1.00 0.17 O ATOM 893 CB PHE A 106 9.544 5.661 0.648 1.00 0.19 C ATOM 894 CG PHE A 106 10.674 5.609 -0.347 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.492 6.079 -1.639 1.00 0.31 C ATOM 896 CD2 PHE A 106 11.918 5.087 0.002 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.521 6.037 -2.560 1.00 0.37 C ATOM 898 CE2 PHE A 106 12.948 5.044 -0.917 1.00 0.31 C ATOM 899 CZ PHE A 106 12.750 5.518 -2.199 1.00 0.36 C ATOM 0 H PHE A 106 10.821 6.991 2.334 1.00 0.20 H new ATOM 0 HA PHE A 106 9.001 7.695 0.196 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.829 5.091 1.532 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.674 5.167 0.216 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.533 6.483 -1.929 1.00 0.31 H new ATOM 0 HD2 PHE A 106 12.078 4.712 1.002 1.00 0.24 H new ATOM 0 HE1 PHE A 106 11.365 6.410 -3.562 1.00 0.37 H new ATOM 0 HE2 PHE A 106 13.908 4.640 -0.633 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.555 5.483 -2.919 1.00 0.36 H new ATOM 909 N LEU A 107 7.957 7.097 3.179 1.00 0.14 N ATOM 910 CA LEU A 107 6.842 6.883 4.102 1.00 0.12 C ATOM 911 C LEU A 107 5.641 7.772 3.785 1.00 0.13 C ATOM 912 O LEU A 107 4.511 7.290 3.749 1.00 0.14 O ATOM 913 CB LEU A 107 7.340 7.101 5.539 1.00 0.13 C ATOM 914 CG LEU A 107 6.295 7.045 6.651 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.539 5.742 6.597 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.967 7.175 8.001 1.00 0.15 C ATOM 0 H LEU A 107 8.839 7.307 3.646 1.00 0.14 H new ATOM 0 HA LEU A 107 6.489 5.858 3.988 1.00 0.12 H new ATOM 0 HB2 LEU A 107 8.101 6.350 5.751 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.830 8.073 5.584 1.00 0.13 H new ATOM 0 HG LEU A 107 5.598 7.870 6.509 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.798 5.718 7.396 1.00 0.12 H new ATOM 0 HD12 LEU A 107 5.037 5.652 5.634 1.00 0.12 H new ATOM 0 HD13 LEU A 107 6.235 4.912 6.722 1.00 0.12 H new ATOM 0 HD21 LEU A 107 6.214 7.134 8.788 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.676 6.358 8.135 1.00 0.15 H new ATOM 0 HD23 LEU A 107 7.496 8.127 8.054 1.00 0.15 H new ATOM 928 N ASP A 108 5.878 9.051 3.531 1.00 0.17 N ATOM 929 CA ASP A 108 4.779 9.966 3.227 1.00 0.19 C ATOM 930 C ASP A 108 4.081 9.587 1.924 1.00 0.17 C ATOM 931 O ASP A 108 2.856 9.582 1.858 1.00 0.18 O ATOM 932 CB ASP A 108 5.268 11.415 3.159 1.00 0.28 C ATOM 933 CG ASP A 108 4.207 12.361 2.617 1.00 0.94 C ATOM 934 OD1 ASP A 108 3.268 12.696 3.371 1.00 0.96 O ATOM 935 OD2 ASP A 108 4.301 12.763 1.433 1.00 1.63 O ATOM 0 H ASP A 108 6.805 9.477 3.528 1.00 0.17 H new ATOM 0 HA ASP A 108 4.057 9.881 4.039 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.567 11.742 4.155 1.00 0.28 H new ATOM 0 HB3 ASP A 108 6.154 11.467 2.527 1.00 0.28 H new ATOM 940 N GLN A 109 4.859 9.241 0.904 1.00 0.20 N ATOM 941 CA GLN A 109 4.303 8.916 -0.399 1.00 0.20 C ATOM 942 C GLN A 109 3.386 7.699 -0.315 1.00 0.17 C ATOM 943 O GLN A 109 2.234 7.744 -0.752 1.00 0.19 O ATOM 944 CB GLN A 109 5.431 8.672 -1.405 1.00 0.26 C ATOM 945 CG GLN A 109 4.967 7.966 -2.664 1.00 0.43 C ATOM 946 CD GLN A 109 5.990 8.002 -3.784 1.00 0.47 C ATOM 947 OE1 GLN A 109 6.012 8.940 -4.582 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.829 6.979 -3.869 1.00 0.53 N ATOM 0 H GLN A 109 5.876 9.179 0.957 1.00 0.20 H new ATOM 0 HA GLN A 109 3.705 9.762 -0.739 1.00 0.20 H new ATOM 0 HB2 GLN A 109 5.880 9.628 -1.677 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.211 8.077 -0.929 1.00 0.26 H new ATOM 0 HG2 GLN A 109 4.736 6.928 -2.426 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.042 8.427 -3.011 1.00 0.43 H new ATOM 0 HE21 GLN A 109 6.779 6.221 -3.189 1.00 0.53 H new ATOM 0 HE22 GLN A 109 7.524 6.950 -4.615 1.00 0.53 H new ATOM 957 N VAL A 110 3.892 6.623 0.268 1.00 0.14 N ATOM 958 CA VAL A 110 3.118 5.402 0.413 1.00 0.14 C ATOM 959 C VAL A 110 1.905 5.622 1.310 1.00 0.13 C ATOM 960 O VAL A 110 0.806 5.160 1.008 1.00 0.15 O ATOM 961 CB VAL A 110 3.977 4.245 0.960 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.702 3.567 -0.165 1.00 0.16 C ATOM 963 CG2 VAL A 110 4.994 4.740 1.959 1.00 0.14 C ATOM 0 H VAL A 110 4.837 6.572 0.649 1.00 0.14 H new ATOM 0 HA VAL A 110 2.771 5.126 -0.583 1.00 0.14 H new ATOM 0 HB VAL A 110 3.306 3.544 1.455 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.306 2.751 0.231 1.00 0.16 H new ATOM 0 HG12 VAL A 110 3.979 3.170 -0.877 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.349 4.287 -0.667 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.583 3.899 2.325 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.653 5.463 1.479 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.481 5.215 2.795 1.00 0.14 H new ATOM 973 N ALA A 111 2.111 6.352 2.396 1.00 0.11 N ATOM 974 CA ALA A 111 1.045 6.653 3.342 1.00 0.10 C ATOM 975 C ALA A 111 -0.045 7.504 2.700 1.00 0.10 C ATOM 976 O ALA A 111 -1.228 7.301 2.961 1.00 0.10 O ATOM 977 CB ALA A 111 1.616 7.348 4.565 1.00 0.10 C ATOM 0 H ALA A 111 3.016 6.751 2.646 1.00 0.11 H new ATOM 0 HA ALA A 111 0.588 5.712 3.650 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.812 7.569 5.267 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.347 6.698 5.045 1.00 0.10 H new ATOM 0 HB3 ALA A 111 2.100 8.277 4.263 1.00 0.10 H new ATOM 983 N LYS A 112 0.348 8.451 1.860 1.00 0.13 N ATOM 984 CA LYS A 112 -0.618 9.314 1.194 1.00 0.16 C ATOM 985 C LYS A 112 -1.427 8.555 0.155 1.00 0.17 C ATOM 986 O LYS A 112 -2.569 8.908 -0.108 1.00 0.20 O ATOM 987 CB LYS A 112 0.064 10.526 0.559 1.00 0.20 C ATOM 988 CG LYS A 112 0.417 11.615 1.560 1.00 0.32 C ATOM 989 CD LYS A 112 -0.813 12.073 2.324 1.00 0.56 C ATOM 990 CE LYS A 112 -0.549 13.339 3.121 1.00 0.97 C ATOM 991 NZ LYS A 112 0.618 13.209 4.042 1.00 1.37 N ATOM 0 H LYS A 112 1.322 8.641 1.624 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.307 9.671 1.960 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.973 10.199 0.054 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.592 10.944 -0.205 1.00 0.20 H new ATOM 0 HG2 LYS A 112 1.166 11.242 2.259 1.00 0.32 H new ATOM 0 HG3 LYS A 112 0.862 12.463 1.039 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -1.630 12.249 1.624 1.00 0.56 H new ATOM 0 HD3 LYS A 112 -1.137 11.281 2.999 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -0.373 14.166 2.433 1.00 0.97 H new ATOM 0 HE3 LYS A 112 -1.437 13.590 3.701 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 0.701 14.069 4.621 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 0.480 12.386 4.663 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 1.487 13.081 3.485 1.00 1.37 H new ATOM 1005 N PHE A 113 -0.851 7.516 -0.439 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.618 6.670 -1.347 1.00 0.21 C ATOM 1007 C PHE A 113 -2.617 5.843 -0.544 1.00 0.20 C ATOM 1008 O PHE A 113 -3.772 5.683 -0.938 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.709 5.765 -2.178 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.406 5.212 -3.389 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -2.268 4.138 -3.274 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -1.208 5.779 -4.638 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -2.926 3.633 -4.381 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -1.861 5.279 -5.751 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.722 4.205 -5.622 1.00 0.47 C ATOM 0 H PHE A 113 0.124 7.242 -0.313 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.156 7.310 -2.046 1.00 0.21 H new ATOM 0 HB2 PHE A 113 0.170 6.328 -2.493 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.355 4.941 -1.558 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.430 3.687 -2.306 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.538 6.619 -4.744 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.597 2.794 -4.275 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -1.698 5.728 -6.720 1.00 0.45 H new ATOM 0 HZ PHE A 113 -3.234 3.814 -6.489 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.156 5.334 0.592 1.00 0.18 N ATOM 1026 CA ILE A 114 -3.025 4.678 1.563 1.00 0.18 C ATOM 1027 C ILE A 114 -4.188 5.597 1.926 1.00 0.17 C ATOM 1028 O ILE A 114 -5.361 5.210 1.888 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.232 4.354 2.834 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -1.247 3.221 2.573 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -3.165 3.996 3.980 1.00 0.18 C ATOM 1032 CD1 ILE A 114 -0.042 3.278 3.471 1.00 0.17 C ATOM 0 H ILE A 114 -1.174 5.364 0.866 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.409 3.758 1.123 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.671 5.243 3.120 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.754 2.266 2.712 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.922 3.261 1.533 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.578 3.770 4.870 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.828 4.837 4.186 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.759 3.124 3.707 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.624 2.447 3.240 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.485 4.219 3.314 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.360 3.209 4.511 1.00 0.17 H new ATOM 1044 N ILE A 115 -3.825 6.818 2.288 1.00 0.14 N ATOM 1045 CA ILE A 115 -4.767 7.868 2.620 1.00 0.17 C ATOM 1046 C ILE A 115 -5.684 8.197 1.458 1.00 0.21 C ATOM 1047 O ILE A 115 -6.877 8.401 1.647 1.00 0.30 O ATOM 1048 CB ILE A 115 -3.994 9.125 3.060 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -3.612 8.978 4.525 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -4.773 10.405 2.817 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -2.787 10.120 5.053 1.00 0.22 C ATOM 0 H ILE A 115 -2.850 7.109 2.360 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.396 7.513 3.436 1.00 0.17 H new ATOM 0 HB ILE A 115 -3.094 9.207 2.451 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.520 8.892 5.121 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.056 8.049 4.655 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -4.181 11.259 3.145 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -4.991 10.502 1.753 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -5.707 10.374 3.377 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.553 9.945 6.103 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -1.861 10.194 4.483 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.348 11.049 4.956 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.126 8.240 0.263 1.00 0.21 N ATOM 1064 CA ASP A 116 -5.891 8.599 -0.918 1.00 0.31 C ATOM 1065 C ASP A 116 -6.978 7.567 -1.177 1.00 0.32 C ATOM 1066 O ASP A 116 -8.083 7.912 -1.579 1.00 0.44 O ATOM 1067 CB ASP A 116 -4.978 8.721 -2.140 1.00 0.43 C ATOM 1068 CG ASP A 116 -5.508 9.715 -3.149 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -5.200 10.923 -3.011 1.00 1.43 O ATOM 1070 OD2 ASP A 116 -6.232 9.310 -4.080 1.00 1.21 O ATOM 0 H ASP A 116 -4.144 8.031 0.083 1.00 0.21 H new ATOM 0 HA ASP A 116 -6.359 9.567 -0.740 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -3.982 9.027 -1.819 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -4.874 7.745 -2.613 1.00 0.43 H new ATOM 1075 N ASN A 117 -6.671 6.304 -0.908 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.631 5.228 -1.126 1.00 0.37 C ATOM 1077 C ASN A 117 -8.697 5.208 -0.028 1.00 0.42 C ATOM 1078 O ASN A 117 -9.864 4.944 -0.301 1.00 0.59 O ATOM 1079 CB ASN A 117 -6.919 3.875 -1.194 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.833 2.760 -1.676 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -8.466 2.060 -0.747 1.00 0.61 O flip ATOM 1082 ND2 ASN A 117 -7.955 2.518 -2.877 1.00 0.49 N flip ATOM 0 H ASN A 117 -5.769 6.000 -0.540 1.00 0.29 H new ATOM 0 HA ASN A 117 -8.126 5.413 -2.079 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -6.062 3.952 -1.863 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.532 3.622 -0.207 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -7.451 3.079 -3.564 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -8.560 1.757 -3.185 1.00 0.49 H new ATOM 1089 N THR A 118 -8.291 5.489 1.214 1.00 0.36 N ATOM 1090 CA THR A 118 -9.238 5.555 2.329 1.00 0.45 C ATOM 1091 C THR A 118 -10.104 6.806 2.220 1.00 0.48 C ATOM 1092 O THR A 118 -11.254 6.824 2.658 1.00 0.87 O ATOM 1093 CB THR A 118 -8.519 5.542 3.696 1.00 0.52 C ATOM 1094 OG1 THR A 118 -7.268 6.240 3.609 1.00 0.51 O ATOM 1095 CG2 THR A 118 -8.286 4.120 4.183 1.00 0.66 C ATOM 0 H THR A 118 -7.321 5.673 1.471 1.00 0.36 H new ATOM 0 HA THR A 118 -9.868 4.668 2.269 1.00 0.45 H new ATOM 0 HB THR A 118 -9.162 6.048 4.416 1.00 0.52 H new ATOM 0 HG1 THR A 118 -6.632 5.707 3.088 1.00 0.51 H new ATOM 0 HG21 THR A 118 -7.778 4.144 5.147 1.00 0.66 H new ATOM 0 HG22 THR A 118 -9.244 3.610 4.290 1.00 0.66 H new ATOM 0 HG23 THR A 118 -7.669 3.585 3.461 1.00 0.66 H new ATOM 1103 N LYS A 119 -9.517 7.849 1.651 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.236 9.057 1.292 1.00 0.37 C ATOM 1105 C LYS A 119 -11.238 8.749 0.181 1.00 0.55 C ATOM 1106 O LYS A 119 -12.445 8.653 0.397 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.243 10.109 0.814 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.915 11.291 0.151 1.00 0.74 C ATOM 1109 CD LYS A 119 -8.897 12.216 -0.455 1.00 0.84 C ATOM 1110 CE LYS A 119 -8.233 11.583 -1.671 1.00 0.97 C ATOM 1111 NZ LYS A 119 -7.311 12.517 -2.367 1.00 1.55 N ATOM 0 H LYS A 119 -8.523 7.878 1.425 1.00 0.36 H new ATOM 0 HA LYS A 119 -10.774 9.434 2.162 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.656 10.460 1.663 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.546 9.652 0.111 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -10.599 10.939 -0.622 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -10.514 11.832 0.884 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -9.378 13.150 -0.745 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -8.139 12.465 0.288 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -7.680 10.697 -1.359 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -9.002 11.250 -2.368 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -7.686 12.734 -3.313 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -7.227 13.396 -1.817 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -6.374 12.076 -2.459 1.00 1.55 H new ATOM 1125 N GLY A 120 -10.693 8.609 -1.011 1.00 1.13 N ATOM 1126 CA GLY A 120 -11.435 8.170 -2.162 1.00 1.33 C ATOM 1127 C GLY A 120 -10.501 8.014 -3.327 1.00 1.62 C ATOM 1128 O GLY A 120 -9.909 8.995 -3.764 1.00 2.09 O ATOM 0 H GLY A 120 -9.710 8.801 -1.203 1.00 1.13 H new ATOM 0 HA2 GLY A 120 -11.930 7.223 -1.949 1.00 1.33 H new ATOM 0 HA3 GLY A 120 -12.216 8.891 -2.402 1.00 1.33 H new ATOM 1132 N GLN A 121 -10.354 6.777 -3.791 1.00 2.16 N ATOM 1133 CA GLN A 121 -9.399 6.424 -4.838 1.00 2.71 C ATOM 1134 C GLN A 121 -9.461 7.403 -6.010 1.00 2.44 C ATOM 1135 O GLN A 121 -10.311 7.270 -6.895 1.00 3.00 O ATOM 1136 CB GLN A 121 -9.674 4.994 -5.311 1.00 3.65 C ATOM 1137 CG GLN A 121 -8.619 4.439 -6.247 1.00 4.49 C ATOM 1138 CD GLN A 121 -8.816 2.961 -6.537 1.00 5.40 C ATOM 1139 OE1 GLN A 121 -10.059 2.503 -6.504 1.00 5.92 O flip ATOM 1140 NE2 GLN A 121 -7.852 2.233 -6.783 1.00 5.94 N flip ATOM 0 H GLN A 121 -10.898 5.985 -3.449 1.00 2.16 H new ATOM 0 HA GLN A 121 -8.392 6.484 -4.425 1.00 2.71 H new ATOM 0 HB2 GLN A 121 -9.751 4.343 -4.440 1.00 3.65 H new ATOM 0 HB3 GLN A 121 -10.641 4.969 -5.814 1.00 3.65 H new ATOM 0 HG2 GLN A 121 -8.641 4.996 -7.184 1.00 4.49 H new ATOM 0 HG3 GLN A 121 -7.633 4.591 -5.808 1.00 4.49 H new ATOM 0 HE21 GLN A 121 -6.910 2.623 -6.799 1.00 5.94 H new ATOM 0 HE22 GLN A 121 -7.997 1.241 -6.970 1.00 5.94 H new ATOM 1149 N MET A 122 -8.564 8.399 -5.979 1.00 1.98 N ATOM 1150 CA MET A 122 -8.498 9.466 -6.982 1.00 2.42 C ATOM 1151 C MET A 122 -9.700 10.412 -6.891 1.00 2.93 C ATOM 1152 O MET A 122 -9.543 11.610 -6.659 1.00 3.59 O ATOM 1153 CB MET A 122 -8.380 8.890 -8.397 1.00 2.91 C ATOM 1154 CG MET A 122 -8.440 9.945 -9.490 1.00 3.78 C ATOM 1155 SD MET A 122 -8.037 9.278 -11.115 1.00 4.43 S ATOM 1156 CE MET A 122 -6.346 8.752 -10.842 1.00 5.09 C ATOM 0 H MET A 122 -7.858 8.485 -5.248 1.00 1.98 H new ATOM 0 HA MET A 122 -7.601 10.046 -6.767 1.00 2.42 H new ATOM 0 HB2 MET A 122 -7.440 8.345 -8.481 1.00 2.91 H new ATOM 0 HB3 MET A 122 -9.182 8.169 -8.555 1.00 2.91 H new ATOM 0 HG2 MET A 122 -9.439 10.380 -9.517 1.00 3.78 H new ATOM 0 HG3 MET A 122 -7.748 10.752 -9.250 1.00 3.78 H new ATOM 0 HE1 MET A 122 -5.734 9.034 -11.699 1.00 5.09 H new ATOM 0 HE2 MET A 122 -5.956 9.232 -9.944 1.00 5.09 H new ATOM 0 HE3 MET A 122 -6.317 7.670 -10.716 1.00 5.09 H new ATOM 1166 N LEU A 123 -10.891 9.868 -7.075 1.00 3.22 N ATOM 1167 CA LEU A 123 -12.107 10.663 -7.082 1.00 4.12 C ATOM 1168 C LEU A 123 -12.771 10.636 -5.716 1.00 4.02 C ATOM 1169 O LEU A 123 -12.931 11.667 -5.058 1.00 4.70 O ATOM 1170 CB LEU A 123 -13.072 10.106 -8.127 1.00 4.88 C ATOM 1171 CG LEU A 123 -14.286 10.984 -8.433 1.00 5.87 C ATOM 1172 CD1 LEU A 123 -13.850 12.319 -9.027 1.00 6.52 C ATOM 1173 CD2 LEU A 123 -15.234 10.260 -9.375 1.00 6.54 C ATOM 0 H LEU A 123 -11.042 8.870 -7.223 1.00 3.22 H new ATOM 0 HA LEU A 123 -11.850 11.694 -7.326 1.00 4.12 H new ATOM 0 HB2 LEU A 123 -12.522 9.941 -9.053 1.00 4.88 H new ATOM 0 HB3 LEU A 123 -13.425 9.132 -7.788 1.00 4.88 H new ATOM 0 HG LEU A 123 -14.812 11.186 -7.500 1.00 5.87 H new ATOM 0 HD11 LEU A 123 -14.729 12.928 -9.237 1.00 6.52 H new ATOM 0 HD12 LEU A 123 -13.208 12.841 -8.317 1.00 6.52 H new ATOM 0 HD13 LEU A 123 -13.301 12.144 -9.952 1.00 6.52 H new ATOM 0 HD21 LEU A 123 -16.094 10.896 -9.585 1.00 6.54 H new ATOM 0 HD22 LEU A 123 -14.716 10.030 -10.306 1.00 6.54 H new ATOM 0 HD23 LEU A 123 -15.572 9.334 -8.910 1.00 6.54 H new ATOM 1185 N GLY A 124 -13.141 9.439 -5.302 1.00 3.47 N ATOM 1186 CA GLY A 124 -13.843 9.253 -4.057 1.00 3.55 C ATOM 1187 C GLY A 124 -14.387 7.847 -3.946 1.00 3.60 C ATOM 1188 O GLY A 124 -14.632 7.195 -4.965 1.00 4.13 O ATOM 0 H GLY A 124 -12.963 8.578 -5.818 1.00 3.47 H new ATOM 0 HA2 GLY A 124 -13.171 9.453 -3.223 1.00 3.55 H new ATOM 0 HA3 GLY A 124 -14.661 9.970 -3.986 1.00 3.55 H new ATOM 1192 N LEU A 125 -14.545 7.359 -2.726 1.00 3.52 N ATOM 1193 CA LEU A 125 -15.107 6.037 -2.506 1.00 4.14 C ATOM 1194 C LEU A 125 -16.616 6.087 -2.666 1.00 4.84 C ATOM 1195 O LEU A 125 -17.157 5.780 -3.726 1.00 5.10 O ATOM 1196 CB LEU A 125 -14.751 5.529 -1.106 1.00 4.72 C ATOM 1197 CG LEU A 125 -13.278 5.183 -0.883 1.00 4.91 C ATOM 1198 CD1 LEU A 125 -13.055 4.725 0.549 1.00 5.60 C ATOM 1199 CD2 LEU A 125 -12.822 4.111 -1.861 1.00 5.61 C ATOM 0 H LEU A 125 -14.292 7.859 -1.874 1.00 3.52 H new ATOM 0 HA LEU A 125 -14.687 5.352 -3.243 1.00 4.14 H new ATOM 0 HB2 LEU A 125 -15.042 6.287 -0.379 1.00 4.72 H new ATOM 0 HB3 LEU A 125 -15.350 4.642 -0.898 1.00 4.72 H new ATOM 0 HG LEU A 125 -12.684 6.080 -1.059 1.00 4.91 H new ATOM 0 HD11 LEU A 125 -12.002 4.482 0.694 1.00 5.60 H new ATOM 0 HD12 LEU A 125 -13.341 5.523 1.235 1.00 5.60 H new ATOM 0 HD13 LEU A 125 -13.662 3.841 0.747 1.00 5.60 H new ATOM 0 HD21 LEU A 125 -11.771 3.880 -1.684 1.00 5.61 H new ATOM 0 HD22 LEU A 125 -13.420 3.211 -1.719 1.00 5.61 H new ATOM 0 HD23 LEU A 125 -12.947 4.473 -2.882 1.00 5.61 H new ATOM 1211 N GLY A 126 -17.287 6.474 -1.599 1.00 5.52 N ATOM 1212 CA GLY A 126 -18.710 6.707 -1.651 1.00 6.43 C ATOM 1213 C GLY A 126 -19.153 7.606 -0.525 1.00 7.04 C ATOM 1214 O GLY A 126 -19.057 8.830 -0.621 1.00 7.19 O ATOM 0 H GLY A 126 -16.865 6.633 -0.684 1.00 5.52 H new ATOM 0 HA2 GLY A 126 -18.973 7.160 -2.607 1.00 6.43 H new ATOM 0 HA3 GLY A 126 -19.240 5.756 -1.592 1.00 6.43 H new ATOM 1218 N ASN A 127 -19.610 6.994 0.550 1.00 7.66 N ATOM 1219 CA ASN A 127 -20.021 7.718 1.742 1.00 8.46 C ATOM 1220 C ASN A 127 -20.346 6.736 2.853 1.00 9.17 C ATOM 1221 O ASN A 127 -21.185 5.855 2.677 1.00 9.63 O ATOM 1222 CB ASN A 127 -21.237 8.610 1.460 1.00 8.87 C ATOM 1223 CG ASN A 127 -21.666 9.407 2.678 1.00 9.56 C ATOM 1224 OD1 ASN A 127 -21.157 10.499 2.935 1.00 9.78 O ATOM 1225 ND2 ASN A 127 -22.618 8.878 3.433 1.00 10.13 N ATOM 0 H ASN A 127 -19.708 5.981 0.624 1.00 7.66 H new ATOM 0 HA ASN A 127 -19.196 8.360 2.052 1.00 8.46 H new ATOM 0 HB2 ASN A 127 -21.000 9.295 0.646 1.00 8.87 H new ATOM 0 HB3 ASN A 127 -22.068 7.990 1.124 1.00 8.87 H new ATOM 0 HD21 ASN A 127 -22.952 9.378 4.257 1.00 10.13 H new ATOM 0 HD22 ASN A 127 -23.017 7.971 3.190 1.00 10.13 H new ATOM 1232 N PRO A 128 -19.658 6.848 3.996 1.00 9.47 N ATOM 1233 CA PRO A 128 -19.929 6.015 5.165 1.00 10.33 C ATOM 1234 C PRO A 128 -21.236 6.409 5.848 1.00 11.23 C ATOM 1235 O PRO A 128 -21.216 7.335 6.691 1.00 11.71 O ATOM 1236 CB PRO A 128 -18.734 6.286 6.094 1.00 10.58 C ATOM 1237 CG PRO A 128 -17.752 7.059 5.275 1.00 9.76 C ATOM 1238 CD PRO A 128 -18.556 7.780 4.239 1.00 9.24 C ATOM 1239 OXT PRO A 128 -22.284 5.810 5.523 1.00 11.59 O ATOM 0 HA PRO A 128 -20.040 4.963 4.902 1.00 10.33 H new ATOM 0 HB2 PRO A 128 -19.042 6.852 6.973 1.00 10.58 H new ATOM 0 HB3 PRO A 128 -18.297 5.354 6.452 1.00 10.58 H new ATOM 0 HG2 PRO A 128 -17.194 7.761 5.895 1.00 9.76 H new ATOM 0 HG3 PRO A 128 -17.023 6.395 4.811 1.00 9.76 H new ATOM 0 HD2 PRO A 128 -18.912 8.745 4.599 1.00 9.24 H new ATOM 0 HD3 PRO A 128 -17.978 7.971 3.335 1.00 9.24 H new TER 1247 PRO A 128