#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i22 s LYS 2 N 0.00 2.89 0.86 2.12 1.02 -1.26 -5.11 119.74 120.27 3i22 s LYS 2 Ca 0.00 -0.96 -0.12 0.00 0.02 0.00 0.00 55.97 54.91 3i22 s LYS 2 Cb 0.00 -3.17 0.11 0.00 -0.52 0.00 0.00 37.83 34.24 3i22 s LYS 2 CO 0.00 -0.45 1.13 0.95 -0.92 0.00 0.00 175.35 176.06 3i22 s THR 3 N 1.39 2.36 0.80 2.17 -4.23 -1.26 -5.07 115.64 111.80 3i22 s THR 3 Ca 0.01 0.12 -0.13 0.00 -1.18 0.00 0.00 61.69 60.50 3i22 s THR 3 Cb -0.17 -2.90 0.19 0.00 1.34 0.00 0.00 72.50 70.96 3i22 s THR 3 CO -0.01 -0.15 0.88 0.33 -0.54 0.00 0.00 174.62 175.13 3i22 n PHE 4 N -3.60 -3.83 -3.15 3.99 -0.00 -1.26 -5.10 117.46 104.51 3i22 n PHE 4 Ca 0.07 -0.79 0.06 0.00 -0.00 0.00 0.00 57.45 56.79 3i22 n PHE 4 Cb 0.58 -0.79 -0.01 0.00 -0.00 0.00 0.00 39.48 39.27 3i22 n PHE 4 CO 0.00 0.00 0.00 -0.08 -0.00 0.00 0.00 176.76 176.68 3i22 s THR 5 N -2.79 -0.02 -0.72 -2.13 -1.32 -1.26 -5.00 115.64 102.39 3i22 s THR 5 Ca 0.53 0.00 -0.26 0.00 -1.21 0.00 0.00 61.69 60.75 3i22 s THR 5 Cb -0.03 -0.63 -0.11 0.00 -1.51 0.00 0.00 72.50 70.21 3i22 s THR 5 CO 0.39 0.00 2.38 0.00 -2.21 0.00 0.00 174.62 175.18 3i22 s ALA 6 N 3.00 0.99 0.32 11.08 0.00 -0.83 -4.92 121.76 131.41 3i22 s ALA 6 Ca 0.05 -0.63 -0.28 0.00 0.00 0.00 0.00 51.96 51.10 3i22 s ALA 6 Cb -0.05 -4.52 -0.13 0.00 0.00 0.00 0.00 23.12 18.42 3i22 s ALA 6 CO -0.12 -5.48 1.10 1.63 0.00 0.00 0.00 175.76 172.89 3i22 n LYS 7 N 8.88 1.60 0.04 0.00 4.76 -1.25 -4.84 118.16 127.35 3i22 n LYS 7 Ca 0.43 0.56 -0.06 0.00 -2.87 0.00 0.00 58.31 56.37 3i22 n LYS 7 Cb 0.46 -2.01 0.11 0.00 -1.84 0.00 0.00 35.03 31.75 3i22 n LYS 7 CO 0.00 0.00 0.00 -1.00 -1.37 0.00 0.00 177.40 175.03 3i22 h PRO 8 N 2.12 0.42 -0.02 1.97 0.13 -1.98 -2.88 132.00 131.75 3i22 h PRO 8 Ca -0.42 -0.24 -0.14 0.00 -0.87 0.00 0.00 66.00 64.33 3i22 h PRO 8 Cb 1.32 0.02 0.01 0.00 0.13 0.00 0.00 31.00 32.48 3i22 h PRO 8 CO 0.61 0.83 -0.53 1.49 -0.23 0.00 0.00 178.00 180.16 3i22 h GLU 9 N 0.33 0.40 -4.76 0.86 4.81 -2.02 -3.39 114.58 110.81 3i22 h GLU 9 Ca 0.01 -0.40 -0.71 0.00 -0.13 0.00 0.00 59.36 58.13 3i22 h GLU 9 Cb 1.00 0.11 -0.19 0.00 0.63 0.00 0.00 28.75 30.29 3i22 h GLU 9 CO 0.09 1.06 0.62 0.99 -0.73 0.00 0.00 179.01 181.04 3i22 s THR 10 N -3.32 4.91 0.00 0.32 2.01 -1.09 -4.97 115.64 113.50 3i22 s THR 10 Ca -0.13 -1.70 0.00 0.00 0.31 0.00 0.00 61.69 60.17 3i22 s THR 10 Cb 0.04 -4.69 0.00 0.00 0.01 0.00 0.00 72.50 67.85 3i22 s THR 10 CO 0.81 -1.38 0.00 1.33 -0.69 0.00 0.00 174.62 174.69 3i22 n VAL 11 N 5.18 0.00 0.00 3.82 0.24 -1.24 -3.84 118.33 122.49 3i22 n VAL 11 Ca 0.19 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.49 3i22 n VAL 11 Cb 0.48 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.85 3i22 n VAL 11 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 3i22 n LYS 12 N 0.00 0.00 -2.43 7.34 4.76 -1.26 -5.13 118.16 121.44 3i22 n LYS 12 Ca 0.00 0.00 -0.02 0.00 -2.87 0.00 0.00 58.31 55.42 3i22 n LYS 12 Cb 0.00 0.00 -0.01 0.00 -1.84 0.00 0.00 35.03 33.18 3i22 n LYS 12 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 3i22 n ARG 13 N -0.76 -4.74 -3.20 1.97 1.74 -1.26 -5.07 116.66 105.34 3i22 n ARG 13 Ca 0.00 3.47 -0.17 0.00 -0.77 0.00 0.00 57.85 60.37 3i22 n ARG 13 Cb 0.00 -4.55 -0.02 0.00 -1.02 0.00 0.00 32.46 26.87 3i22 n ARG 13 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3i22 n ASP 14 N 1.85 2.39 -4.12 0.55 8.00 -1.26 -4.82 116.55 119.14 3i22 n ASP 14 Ca -0.12 -2.23 -0.27 0.00 0.71 0.00 0.00 54.79 52.88 3i22 n ASP 14 Cb 0.18 0.07 -0.17 0.00 -0.02 0.00 0.00 41.12 41.19 3i22 n ASP 14 CO 0.00 0.00 0.00 0.26 -0.39 0.00 0.00 177.20 177.07 3i22 s TRP 15 N -1.84 1.87 0.13 1.24 0.52 -1.25 -0.09 118.94 119.53 3i22 s TRP 15 Ca 0.11 -0.68 0.04 0.00 0.02 0.00 0.00 56.10 55.59 3i22 s TRP 15 Cb -0.01 -1.29 -0.04 0.00 -1.15 0.00 0.00 33.47 30.98 3i22 s TRP 15 CO 0.07 -0.29 -0.09 0.71 0.02 0.00 0.00 176.95 177.37 3i22 s TYR 16 N 0.39 1.18 0.06 -1.98 1.51 -0.72 -1.48 117.35 116.32 3i22 s TYR 16 Ca -0.13 -0.78 0.09 0.00 -1.01 0.00 0.00 57.07 55.24 3i22 s TYR 16 Cb -0.15 -0.62 -0.03 0.00 -0.11 0.00 0.00 41.96 41.05 3i22 s TYR 16 CO 0.05 0.03 -0.24 0.08 -1.11 0.00 0.00 175.55 174.36 3i22 s VAL 17 N -3.33 1.99 -0.20 0.71 1.01 -1.22 -1.88 120.40 117.47 3i22 s VAL 17 Ca 0.15 -1.41 -0.05 0.00 0.00 0.00 0.00 61.98 60.67 3i22 s VAL 17 Cb 0.03 -1.72 0.10 0.00 0.00 0.00 0.00 36.38 34.79 3i22 s VAL 17 CO -0.01 0.24 0.37 0.54 0.00 0.00 0.00 175.10 176.24 3i22 s VAL 18 N -0.88 -0.58 -0.38 2.92 0.11 -0.37 -1.09 120.40 120.13 3i22 s VAL 18 Ca 0.10 0.09 -0.29 0.00 -2.93 0.00 0.00 61.98 58.95 3i22 s VAL 18 Cb -0.10 -0.68 0.01 0.00 -1.53 0.00 0.00 36.38 34.08 3i22 s VAL 18 CO 0.03 -0.00 1.28 -0.62 -3.33 0.00 0.00 175.10 172.46 3i22 s ASP 19 N 2.54 6.56 -0.86 3.54 2.15 -1.26 -1.46 116.67 127.89 3i22 s ASP 19 Ca 0.04 0.88 -0.00 0.00 0.43 0.00 0.00 52.55 53.90 3i22 s ASP 19 Cb -0.13 -2.54 0.34 0.00 -0.30 0.00 0.00 42.92 40.29 3i22 s ASP 19 CO -0.13 -1.23 1.73 0.00 -0.17 0.00 0.00 175.17 175.37 3i22 n ALA 20 N 8.05 5.99 -0.27 3.66 0.00 -1.26 -4.71 120.51 131.97 3i22 n ALA 20 Ca 0.14 -4.42 0.00 0.00 0.00 0.00 0.00 53.44 49.17 3i22 n ALA 20 Cb 0.48 -1.80 0.00 0.00 0.00 0.00 0.00 19.45 18.13 3i22 n ALA 20 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 3i22 n THR 21 N -0.29 0.00 -0.01 0.00 -1.04 -1.26 -3.78 114.28 107.89 3i22 n THR 21 Ca 0.47 0.37 -0.00 0.00 -2.04 0.00 0.00 64.05 62.84 3i22 n THR 21 Cb 0.30 -1.19 0.29 0.00 -1.82 0.00 0.00 70.33 67.91 3i22 n THR 21 CO 0.00 0.00 0.00 1.23 -0.64 0.00 0.00 175.07 175.66 3i22 h GLY 22 N 0.00 0.60 -4.18 3.41 0.00 -1.85 -3.11 103.07 97.94 3i22 h GLY 22 Ca 0.00 -0.34 -0.56 0.00 0.00 0.00 0.00 47.33 46.43 3i22 h GLY 22 CO 0.00 0.32 -0.43 0.28 0.00 0.00 0.00 176.54 176.71 3i22 n LYS 23 N -4.29 0.00 0.00 4.80 4.76 -1.26 -4.46 118.16 117.71 3i22 n LYS 23 Ca 0.02 0.00 0.13 0.00 -2.87 0.00 0.00 58.31 55.59 3i22 n LYS 23 Cb 0.23 -0.84 0.51 0.00 -1.84 0.00 0.00 35.03 33.09 3i22 n LYS 23 CO 0.00 0.00 0.00 2.41 -1.37 0.00 0.00 177.40 178.44 3i22 n THR 24 N 0.03 0.00 -1.19 -0.18 -1.04 -1.26 -2.67 114.28 107.97 3i22 n THR 24 Ca 0.15 -0.01 0.00 0.00 -2.04 0.00 0.00 64.05 62.15 3i22 n THR 24 Cb 0.20 -0.23 0.00 0.00 -1.82 0.00 0.00 70.33 68.49 3i22 n THR 24 CO 0.00 0.00 0.00 -0.11 -0.64 0.00 0.00 175.07 174.32 3i22 n LEU 25 N -1.44 -2.02 0.00 -4.42 -0.00 -1.25 -4.26 117.00 103.61 3i22 n LEU 25 Ca 0.08 2.28 0.00 0.00 -0.00 0.00 0.00 56.01 58.36 3i22 n LEU 25 Cb 0.33 -1.96 0.00 0.00 -0.00 0.00 0.00 43.42 41.78 3i22 n LEU 25 CO 0.29 0.31 0.00 0.61 -0.00 0.00 0.00 177.39 178.60 3i22 n GLY 26 N -0.89 0.90 0.19 -3.96 0.00 -1.26 -4.14 105.19 96.03 3i22 n GLY 26 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.10 3i22 n GLY 26 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3i22 h ARG 27 N 0.00 0.00 0.02 1.61 2.47 -1.98 -2.68 114.38 113.81 3i22 h ARG 27 Ca 0.00 0.00 -0.00 0.00 -1.26 0.00 0.00 59.98 58.72 3i22 h ARG 27 Cb 0.00 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.32 3i22 h ARG 27 CO 0.00 0.19 -0.01 1.25 0.56 0.00 0.00 179.97 181.97 3i22 h LEU 28 N 0.00 -0.02 -1.06 3.04 5.85 -1.88 -3.28 115.31 117.96 3i22 h LEU 28 Ca -0.00 0.00 0.31 0.00 0.84 0.00 0.00 57.88 59.03 3i22 h LEU 28 Cb 1.15 0.00 -0.14 0.00 0.37 0.00 0.00 40.66 42.05 3i22 h LEU 28 CO 0.03 0.30 0.60 0.00 -0.34 0.00 0.00 178.44 179.02 3i22 h ALA 29 N -1.37 1.99 0.38 1.25 0.00 -1.88 0.55 119.26 120.19 3i22 h ALA 29 Ca -0.00 0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 3i22 h ALA 29 Cb 0.02 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 3i22 h ALA 29 CO 0.00 -0.56 -0.27 0.00 0.00 0.00 0.00 179.25 178.42 3i22 h THR 30 N 0.38 0.43 0.00 0.00 1.03 -1.63 1.63 112.91 114.75 3i22 h THR 30 Ca 0.71 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 67.11 3i22 h THR 30 Cb 1.62 0.43 0.00 0.00 -1.07 0.00 0.00 68.15 69.13 3i22 h THR 30 CO -0.54 0.00 0.00 1.21 -0.01 0.00 0.00 175.52 176.18 3i22 n GLU 31 N -5.40 0.08 -0.08 0.00 4.07 0.16 -1.13 120.64 118.33 3i22 n GLU 31 Ca -0.10 0.28 -0.16 0.00 -0.06 0.00 0.00 57.16 57.12 3i22 n GLU 31 Cb 0.30 -1.63 -0.11 0.00 -0.06 0.00 0.00 31.44 29.94 3i22 n GLU 31 CO 0.00 0.00 0.00 -0.07 -0.06 0.00 0.00 177.13 177.00 3i22 h LEU 32 N 0.00 0.00 -1.62 4.31 3.38 0.23 -3.27 115.31 118.33 3i22 h LEU 32 Ca 0.00 -0.64 0.19 0.00 0.09 0.00 0.00 57.88 57.52 3i22 h LEU 32 Cb 0.33 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.03 3i22 h LEU 32 CO 0.00 1.16 0.56 0.00 0.09 0.00 0.00 178.44 180.25 3i22 h ALA 33 N -0.36 2.27 0.86 1.53 0.00 0.31 0.97 119.26 124.84 3i22 h ALA 33 Ca -0.15 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.72 3i22 h ALA 33 Cb 1.02 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.79 3i22 h ALA 33 CO -0.09 -0.52 -0.46 0.00 0.00 0.00 0.00 179.25 178.18 3i22 h ARG 34 N 0.33 -1.17 0.00 0.00 2.47 -1.28 -2.68 114.38 112.04 3i22 h ARG 34 Ca 0.42 0.08 -0.13 0.00 -1.26 0.00 0.00 59.98 59.08 3i22 h ARG 34 Cb 1.12 0.27 -0.02 0.00 -1.65 0.00 0.00 29.97 29.69 3i22 h ARG 34 CO -0.13 -0.78 -0.64 0.00 0.56 0.00 0.00 179.97 178.98 3i22 h ARG 35 N -1.22 0.00 0.00 0.04 3.08 -0.72 -0.45 114.38 115.11 3i22 h ARG 35 Ca -0.12 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 59.91 3i22 h ARG 35 Cb 0.95 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.00 3i22 h ARG 35 CO 0.16 0.64 -0.12 -0.07 -1.07 0.00 0.00 179.97 179.52 3i22 h LEU 36 N 0.00 0.00 -0.45 3.04 -0.00 0.73 -2.07 115.31 116.57 3i22 h LEU 36 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.87 3i22 h LEU 36 Cb 1.28 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.94 3i22 h LEU 36 CO 0.08 0.12 -0.38 -1.14 -0.00 0.00 0.00 178.44 177.12 3i22 n ARG 37 N -4.31 0.69 -2.76 1.13 0.63 -0.79 -4.18 116.66 107.07 3i22 n ARG 37 Ca -0.03 -0.45 -0.16 0.00 -0.92 0.00 0.00 57.85 56.29 3i22 n ARG 37 Cb 0.19 -1.49 0.02 0.00 0.45 0.00 0.00 32.46 31.64 3i22 n ARG 37 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3i22 n GLY 38 N 1.39 -0.19 0.55 5.14 0.00 -0.72 -4.07 105.19 107.28 3i22 n GLY 38 Ca 0.10 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.99 3i22 n GLY 38 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3i22 n LYS 39 N -3.07 0.76 -0.11 1.61 3.00 -0.26 -3.21 118.16 116.88 3i22 n LYS 39 Ca -0.09 0.00 0.02 0.00 -0.00 0.00 0.00 58.31 58.24 3i22 n LYS 39 Cb 0.59 -1.36 0.02 0.00 0.00 0.00 0.00 35.03 34.29 3i22 n LYS 39 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.40 175.01 3i22 n HIS 40 N 0.16 0.00 -3.19 5.64 1.44 -1.26 -4.98 115.22 113.03 3i22 n HIS 40 Ca 0.00 -0.31 0.00 0.00 -2.01 0.00 0.00 57.72 55.40 3i22 n HIS 40 Cb 0.21 -0.05 0.00 0.00 0.12 0.00 0.00 29.99 30.27 3i22 n HIS 40 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 3i22 n LYS 41 N -0.38 3.43 -0.71 -1.40 5.02 -1.20 -4.93 118.16 117.99 3i22 n LYS 41 Ca 0.03 0.00 -0.19 0.00 -2.02 0.00 0.00 58.31 56.13 3i22 n LYS 41 Cb 0.49 0.00 -0.04 0.00 -0.02 0.00 0.00 35.03 35.46 3i22 n LYS 41 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3i22 n ALA 42 N -3.00 4.63 0.54 7.82 0.00 -1.26 -4.68 120.51 124.56 3i22 n ALA 42 Ca 0.00 -1.79 0.00 0.00 0.00 0.00 0.00 53.44 51.65 3i22 n ALA 42 Cb 0.00 -2.83 0.00 0.00 0.00 0.00 0.00 19.45 16.62 3i22 n ALA 42 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3i22 n GLU 43 N 3.81 0.36 -1.51 0.00 0.00 -1.26 -4.72 120.64 117.31 3i22 n GLU 43 Ca 0.40 0.00 -0.40 0.00 0.00 0.00 0.00 57.16 57.16 3i22 n GLU 43 Cb 0.23 -1.09 -0.10 0.00 0.00 0.00 0.00 31.44 30.48 3i22 n GLU 43 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.13 178.11 3i22 n TYR 44 N -0.09 0.91 0.00 4.31 9.36 -1.26 -3.97 117.16 126.42 3i22 n TYR 44 Ca 0.00 0.29 0.00 0.00 3.32 0.00 0.00 57.90 61.51 3i22 n TYR 44 Cb 0.04 -2.47 0.00 0.00 -0.63 0.00 0.00 39.34 36.28 3i22 n TYR 44 CO 0.00 0.00 0.00 -2.37 0.22 0.00 0.00 176.86 174.71 3i22 n THR 45 N 7.65 0.00 0.00 2.97 5.66 -1.26 -1.96 114.28 127.34 3i22 n THR 45 Ca 0.55 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.55 3i22 n THR 45 Cb 0.22 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.00 3i22 n THR 45 CO 0.00 0.00 0.00 -2.65 -3.05 0.00 0.00 175.07 169.37 3i22 n PRO 46 N 0.00 0.00 0.02 1.09 -0.02 -1.25 -1.97 135.00 132.86 3i22 n PRO 46 Ca 0.00 0.40 -0.22 0.00 -2.02 0.00 0.00 63.50 61.66 3i22 n PRO 46 Cb 0.00 -1.58 -0.14 0.00 -0.02 0.00 0.00 33.50 31.76 3i22 n PRO 46 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 3i22 h HIS 47 N 0.00 0.51 -1.85 6.00 3.86 -1.92 -3.48 115.15 118.27 3i22 h HIS 47 Ca 0.00 -0.37 -0.57 0.00 -1.16 0.00 0.00 60.37 58.26 3i22 h HIS 47 Cb 0.15 -0.02 -0.10 0.00 1.06 0.00 0.00 27.41 28.51 3i22 h HIS 47 CO 0.00 1.71 -0.58 0.08 0.86 0.00 0.00 177.93 180.00 3i22 s VAL 48 N -2.54 2.65 -0.23 2.45 1.01 -0.83 -5.01 120.40 117.90 3i22 s VAL 48 Ca -0.21 -1.87 -0.14 0.00 0.00 0.00 0.00 61.98 59.76 3i22 s VAL 48 Cb 0.06 -2.88 -0.04 0.00 0.00 0.00 0.00 36.38 33.52 3i22 s VAL 48 CO 0.78 -0.16 0.33 1.51 0.00 0.00 0.00 175.10 177.56 3i22 s ASP 49 N -3.77 6.30 -0.11 3.32 3.84 -1.26 -4.76 116.67 120.23 3i22 s ASP 49 Ca 0.36 0.35 0.14 0.00 -0.00 0.00 0.00 52.55 53.41 3i22 s ASP 49 Cb 0.00 -2.19 0.45 0.00 -1.38 0.00 0.00 42.92 39.80 3i22 s ASP 49 CO 0.21 -0.07 1.36 0.35 -0.00 0.00 0.00 175.17 177.02 3i22 n THR 50 N 4.55 1.78 -1.83 2.11 -2.24 -1.26 -4.98 114.28 112.41 3i22 n THR 50 Ca -0.10 -1.52 -0.33 0.00 -2.27 0.00 0.00 64.05 59.84 3i22 n THR 50 Cb 0.51 0.05 0.03 0.00 -2.10 0.00 0.00 70.33 68.82 3i22 n THR 50 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 3i22 s GLY 51 N -1.54 2.08 0.25 3.38 0.00 -1.26 -4.47 107.32 105.76 3i22 s GLY 51 Ca 0.35 0.44 -0.14 0.00 0.00 0.00 0.00 44.72 45.37 3i22 s GLY 51 CO 0.12 0.77 0.64 0.99 0.00 0.00 0.00 173.10 175.62 3i22 s ASP 52 N -2.80 6.77 -0.38 1.64 -0.00 -1.08 -4.44 116.67 116.39 3i22 s ASP 52 Ca 0.65 1.14 -0.29 0.00 -0.00 0.00 0.00 52.55 54.05 3i22 s ASP 52 Cb -0.18 -2.31 0.00 0.00 -0.00 0.00 0.00 42.92 40.43 3i22 s ASP 52 CO 0.41 -0.07 1.49 -0.31 -0.00 0.00 0.00 175.17 176.69 3i22 s TYR 53 N -1.77 2.29 -0.06 4.23 2.02 0.88 -4.57 117.35 120.36 3i22 s TYR 53 Ca 0.47 0.67 0.04 0.00 -0.37 0.00 0.00 57.07 57.88 3i22 s TYR 53 Cb -0.12 -4.25 -0.00 0.00 -0.40 0.00 0.00 41.96 37.19 3i22 s TYR 53 CO 0.19 -2.19 -0.19 -1.50 -1.57 0.00 0.00 175.55 170.29 3i22 s ILE 54 N 5.66 1.61 -0.13 2.71 1.10 -0.95 -1.75 121.20 129.44 3i22 s ILE 54 Ca 0.65 -0.79 0.02 0.00 -0.51 0.00 0.00 60.65 60.02 3i22 s ILE 54 Cb -0.16 -1.39 0.00 0.00 0.15 0.00 0.00 42.46 41.07 3i22 s ILE 54 CO 0.32 0.46 -0.21 0.27 -2.11 0.00 0.00 174.94 173.67 3i22 s ILE 55 N 0.17 2.20 0.38 2.00 -4.36 -0.79 -3.92 121.20 116.89 3i22 s ILE 55 Ca -0.09 -0.94 -0.06 0.00 -0.26 0.00 0.00 60.65 59.30 3i22 s ILE 55 Cb -0.14 -1.88 0.09 0.00 1.25 0.00 0.00 42.46 41.78 3i22 s ILE 55 CO 0.04 0.54 0.33 1.33 0.24 0.00 0.00 174.94 177.43 3i22 n VAL 56 N 3.93 0.00 0.00 8.37 0.24 -1.13 -1.24 118.33 128.50 3i22 n VAL 56 Ca -0.20 -0.14 0.00 0.00 -2.04 0.00 0.00 64.34 61.96 3i22 n VAL 56 Cb 0.52 -1.05 0.00 0.00 -1.47 0.00 0.00 33.84 31.84 3i22 n VAL 56 CO 0.00 0.00 0.00 -0.11 -2.14 0.00 0.00 176.83 174.58 3i22 n LEU 57 N 0.00 0.00 -3.42 1.34 7.94 -0.53 -4.56 117.00 117.77 3i22 n LEU 57 Ca 0.05 0.00 -0.40 0.00 -1.11 0.00 0.00 56.01 54.55 3i22 n LEU 57 Cb 0.18 0.03 -0.02 0.00 0.53 0.00 0.00 43.42 44.14 3i22 n LEU 57 CO 0.12 -0.08 3.11 0.59 -1.11 0.00 0.00 177.39 180.02 3i22 n ASN 58 N -1.25 7.84 -0.16 1.96 4.13 -1.26 0.60 115.26 127.12 3i22 n ASN 58 Ca 0.00 -2.72 -0.09 0.00 1.68 0.00 0.00 54.58 53.45 3i22 n ASN 58 Cb 0.00 -1.54 0.00 0.00 -1.54 0.00 0.00 39.78 36.70 3i22 n ASN 58 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3i22 h ALA 59 N 5.11 0.62 -0.98 5.41 0.00 -1.78 -2.66 119.26 124.97 3i22 h ALA 59 Ca 0.79 -0.22 0.23 0.00 0.00 0.00 0.00 54.91 55.72 3i22 h ALA 59 Cb 0.35 -0.18 -0.08 0.00 0.00 0.00 0.00 17.79 17.88 3i22 h ALA 59 CO 1.75 0.33 0.64 0.38 0.00 0.00 0.00 179.25 182.34 3i22 h ASP 60 N 0.63 0.45 -0.62 0.00 2.03 -1.83 -2.53 116.42 114.56 3i22 h ASP 60 Ca 0.14 0.06 -0.19 0.00 -0.73 0.00 0.00 57.03 56.32 3i22 h ASP 60 Cb 0.36 -0.02 -0.11 0.00 -0.83 0.00 0.00 39.33 38.73 3i22 h ASP 60 CO 0.01 0.14 0.19 0.29 -1.03 0.00 0.00 179.24 178.84 3i22 n LYS 61 N -4.58 3.30 -3.04 4.15 5.02 -1.01 -4.99 118.16 117.02 3i22 n LYS 61 Ca 0.22 -3.07 -0.36 0.00 -2.02 0.00 0.00 58.31 53.08 3i22 n LYS 61 Cb 0.78 -2.10 -0.06 0.00 -0.02 0.00 0.00 35.03 33.62 3i22 n LYS 61 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3i22 s VAL 62 N -3.02 4.50 -0.25 -0.18 0.11 -0.96 -4.50 120.40 116.10 3i22 s VAL 62 Ca 0.52 1.40 -0.13 0.00 -2.93 0.00 0.00 61.98 60.84 3i22 s VAL 62 Cb 0.42 -3.90 -0.04 0.00 -1.53 0.00 0.00 36.38 31.33 3i22 s VAL 62 CO 0.11 0.21 0.27 0.00 -3.33 0.00 0.00 175.10 172.36 3i22 s ALA 63 N -1.52 3.56 0.03 1.54 0.00 -1.09 -4.96 121.76 119.33 3i22 s ALA 63 Ca 0.44 -0.87 -0.17 0.00 0.00 0.00 0.00 51.96 51.35 3i22 s ALA 63 Cb -0.17 -2.54 -0.22 0.00 0.00 0.00 0.00 23.12 20.19 3i22 s ALA 63 CO 0.22 -0.46 1.15 -0.24 0.00 0.00 0.00 175.76 176.43 3i22 h VAL 64 N 5.24 1.37 -3.71 0.00 3.04 -1.88 -3.33 116.25 116.97 3i22 h VAL 64 Ca -0.35 -2.09 0.00 0.00 -1.01 0.00 0.00 66.70 63.25 3i22 h VAL 64 Cb 1.17 2.46 0.00 0.00 -2.01 0.00 0.00 31.29 32.91 3i22 h VAL 64 CO 0.63 0.63 -0.27 0.41 -1.01 0.00 0.00 177.57 177.95 3i22 n THR 65 N -4.10 -5.21 -3.03 3.17 -1.04 -1.26 -4.91 114.28 97.90 3i22 n THR 65 Ca -0.10 0.51 0.00 0.00 -2.04 0.00 0.00 64.05 62.42 3i22 n THR 65 Cb 0.73 -5.01 0.00 0.00 -1.82 0.00 0.00 70.33 64.24 3i22 n THR 65 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3i22 n GLY 66 N 0.02 -0.18 1.47 3.41 0.00 -1.26 -4.84 105.19 103.80 3i22 n GLY 66 Ca 0.01 -1.31 0.02 0.00 0.00 0.00 0.00 46.02 44.75 3i22 n GLY 66 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3i22 n ASN 67 N 0.21 4.08 -0.91 1.61 2.85 -1.26 -4.02 115.26 117.83 3i22 n ASN 67 Ca 0.00 -2.66 0.08 0.00 -0.11 0.00 0.00 54.58 51.89 3i22 n ASN 67 Cb 0.00 -0.64 0.21 0.00 1.24 0.00 0.00 39.78 40.60 3i22 n ASN 67 CO 0.00 0.00 0.00 2.29 -2.11 0.00 0.00 177.26 177.44 3i22 n LYS 68 N 0.31 2.74 0.32 1.20 2.85 -1.26 -3.89 118.16 120.43 3i22 n LYS 68 Ca 0.21 -2.25 0.19 0.00 -1.05 0.00 0.00 58.31 55.41 3i22 n LYS 68 Cb 0.92 -1.38 1.08 0.00 -0.65 0.00 0.00 35.03 35.00 3i22 n LYS 68 CO 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 177.40 177.26 3i22 h ARG 69 N 2.92 0.00 0.00 -1.58 9.65 -1.95 -3.05 114.38 120.37 3i22 h ARG 69 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 3i22 h ARG 69 Cb 0.82 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 29.40 3i22 h ARG 69 CO 0.00 0.00 -0.31 0.25 2.80 0.00 0.00 179.97 182.71 3i22 n THR 70 N -3.46 0.17 -2.02 0.20 -2.24 -1.26 -2.10 114.28 103.58 3i22 n THR 70 Ca -0.03 -0.20 0.03 0.00 -2.27 0.00 0.00 64.05 61.59 3i22 n THR 70 Cb 0.08 0.59 0.05 0.00 -2.10 0.00 0.00 70.33 68.94 3i22 n THR 70 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3i22 n ASP 71 N -0.12 0.86 -3.28 3.42 10.43 -1.15 -4.88 116.55 121.82 3i22 n ASP 71 Ca 0.01 -2.36 0.00 0.00 2.57 0.00 0.00 54.79 55.01 3i22 n ASP 71 Cb 0.62 -0.30 0.00 0.00 1.84 0.00 0.00 41.12 43.28 3i22 n ASP 71 CO 0.00 0.00 0.00 0.29 -1.07 0.00 0.00 177.20 176.42 3i22 n LYS 72 N -0.13 1.33 0.05 -1.24 4.76 -1.25 -4.90 118.16 116.78 3i22 n LYS 72 Ca 0.06 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.50 3i22 n LYS 72 Cb 0.85 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 34.04 3i22 n LYS 72 CO 0.00 0.00 0.00 1.33 -1.37 0.00 0.00 177.40 177.36 3i22 n VAL 73 N -0.23 0.21 -3.35 -0.18 0.24 -1.26 -4.79 118.33 108.97 3i22 n VAL 73 Ca 0.00 0.07 -0.17 0.00 -2.04 0.00 0.00 64.34 62.19 3i22 n VAL 73 Cb 0.00 -0.62 0.01 0.00 -1.47 0.00 0.00 33.84 31.76 3i22 n VAL 73 CO 0.00 0.00 0.00 -1.22 -2.14 0.00 0.00 176.83 173.47 3i22 n TYR 74 N -2.93 -2.72 -3.80 6.34 4.02 -1.26 -3.73 117.16 113.07 3i22 n TYR 74 Ca 0.00 1.09 -0.22 0.00 -0.01 0.00 0.00 57.90 58.76 3i22 n TYR 74 Cb 0.00 -3.20 -0.02 0.00 -0.02 0.00 0.00 39.34 36.10 3i22 n TYR 74 CO 0.00 0.00 0.00 0.71 -1.01 0.00 0.00 176.86 176.56 3i22 s TYR 75 N -2.61 3.47 0.09 -0.72 2.02 -1.26 -3.71 117.35 114.63 3i22 s TYR 75 Ca 0.13 0.10 -0.24 0.00 -0.37 0.00 0.00 57.07 56.69 3i22 s TYR 75 Cb -0.02 -1.68 0.06 0.00 -0.40 0.00 0.00 41.96 39.93 3i22 s TYR 75 CO 0.83 0.36 0.58 -3.38 -1.57 0.00 0.00 175.55 172.37 3i22 s HIS 76 N -2.04 -0.51 -0.31 2.71 -3.43 -1.13 -5.01 115.29 105.57 3i22 s HIS 76 Ca 0.36 0.49 0.01 0.00 -0.80 0.00 0.00 55.06 55.12 3i22 s HIS 76 Cb -0.09 0.45 0.10 0.00 -1.43 0.00 0.00 32.58 31.60 3i22 s HIS 76 CO 0.31 -0.74 0.06 -1.58 -2.00 0.00 0.00 174.74 170.79 3i22 s HIS 77 N -2.91 2.62 0.28 0.38 2.46 -1.25 -0.90 115.29 115.96 3i22 s HIS 77 Ca -0.03 -2.26 -0.00 0.00 0.47 0.00 0.00 55.06 53.24 3i22 s HIS 77 Cb -0.00 -2.20 0.64 0.00 -0.13 0.00 0.00 32.58 30.88 3i22 s HIS 77 CO -0.05 -0.90 1.65 1.79 -2.47 0.00 0.00 174.74 174.76 3i22 h THR 78 N 6.56 0.34 0.00 0.89 1.35 -1.92 -3.44 112.91 116.69 3i22 h THR 78 Ca -0.10 -0.07 0.00 0.00 -0.55 0.00 0.00 66.41 65.69 3i22 h THR 78 Cb 1.02 0.12 0.00 0.00 -1.73 0.00 0.00 68.15 67.57 3i22 h THR 78 CO 0.48 0.04 0.00 0.61 -0.25 0.00 0.00 175.52 176.40 3i22 n GLY 79 N -1.38 1.07 2.71 5.82 0.00 -1.26 -5.11 105.19 107.03 3i22 n GLY 79 Ca 0.19 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 46.05 3i22 n GLY 79 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3i22 n HIS 80 N 0.00 -0.65 0.00 1.61 8.25 -1.26 -5.08 115.22 118.09 3i22 n HIS 80 Ca 0.00 -2.37 0.00 0.00 -0.26 0.00 0.00 57.72 55.09 3i22 n HIS 80 Cb 0.00 0.24 0.00 0.00 1.12 0.00 0.00 29.99 31.35 3i22 n HIS 80 CO 0.00 0.00 0.00 -0.89 0.64 0.00 0.00 176.34 176.09 3i22 n ILE 81 N -0.54 0.00 -0.18 1.59 5.41 -1.26 -3.02 119.36 121.36 3i22 n ILE 81 Ca 0.06 0.00 -0.07 0.00 1.00 0.00 0.00 62.75 63.75 3i22 n ILE 81 Cb 0.51 0.00 -0.06 0.00 -0.71 0.00 0.00 39.64 39.38 3i22 n ILE 81 CO 0.00 0.00 0.00 1.23 0.00 0.00 0.00 176.55 177.78 3i22 h GLY 82 N 0.00 -1.60 0.00 7.39 0.00 -2.04 -3.43 103.07 103.39 3i22 h GLY 82 Ca 0.00 0.90 0.00 0.00 0.00 0.00 0.00 47.33 48.23 3i22 h GLY 82 CO 0.00 -0.42 0.00 0.61 0.00 0.00 0.00 176.54 176.73 3i22 n GLY 83 N -1.16 1.32 3.55 4.60 0.00 -1.17 -4.87 105.19 107.47 3i22 n GLY 83 Ca 0.00 -0.02 -0.32 0.00 0.00 0.00 0.00 46.02 45.68 3i22 n GLY 83 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3i22 s ILE 84 N 0.00 3.21 0.03 -0.61 1.10 -1.26 -2.86 121.20 120.82 3i22 s ILE 84 Ca 0.00 0.01 -0.09 0.00 -0.51 0.00 0.00 60.65 60.06 3i22 s ILE 84 Cb 0.00 -3.53 -0.05 0.00 0.15 0.00 0.00 42.46 39.03 3i22 s ILE 84 CO 0.00 -0.51 0.33 -0.54 -2.11 0.00 0.00 174.94 172.11 3i22 s LYS 85 N 7.69 3.69 0.47 3.50 1.02 -0.08 -4.97 119.74 131.07 3i22 s LYS 85 Ca 0.81 0.09 0.07 0.00 0.02 0.00 0.00 55.97 56.96 3i22 s LYS 85 Cb -0.13 -3.07 0.01 0.00 -0.52 0.00 0.00 37.83 34.12 3i22 s LYS 85 CO 0.16 0.62 0.43 -1.14 -0.92 0.00 0.00 175.35 174.51 3i22 s GLN 86 N -1.70 2.42 0.00 1.68 0.74 -1.26 -2.82 119.66 118.72 3i22 s GLN 86 Ca 0.29 -1.69 0.00 0.00 0.05 0.00 0.00 55.36 54.01 3i22 s GLN 86 Cb -0.14 -2.32 0.00 0.00 1.10 0.00 0.00 33.01 31.65 3i22 s GLN 86 CO 0.16 -0.39 0.00 0.00 -0.55 0.00 0.00 175.29 174.51 3i22 n ALA 87 N -1.68 0.00 -1.55 1.58 0.00 -1.24 -5.00 120.51 112.61 3i22 n ALA 87 Ca 0.03 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.14 3i22 n ALA 87 Cb 0.62 0.00 0.04 0.00 0.00 0.00 0.00 19.45 20.12 3i22 n ALA 87 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 3i22 s THR 88 N 0.00 3.21 0.16 0.00 -1.32 -1.26 -4.41 115.64 112.01 3i22 s THR 88 Ca 0.00 0.59 -0.30 0.00 -1.21 0.00 0.00 61.69 60.77 3i22 s THR 88 Cb 0.00 -3.13 -0.05 0.00 -1.51 0.00 0.00 72.50 67.82 3i22 s THR 88 CO 0.00 -0.32 1.55 0.15 -2.21 0.00 0.00 174.62 173.79 3i22 h PHE 89 N 0.22 -1.71 -0.95 9.09 3.04 -1.87 1.14 116.94 125.91 3i22 h PHE 89 Ca -0.47 0.11 0.29 0.00 3.98 0.00 0.00 57.97 61.88 3i22 h PHE 89 Cb 1.25 0.84 -0.16 0.00 2.56 0.00 0.00 35.95 40.45 3i22 h PHE 89 CO 0.54 -0.42 0.34 1.49 -2.02 0.00 0.00 178.31 178.24 3i22 h GLU 90 N -0.16 0.18 0.01 1.11 4.81 -1.73 0.67 114.58 119.47 3i22 h GLU 90 Ca 0.15 -0.01 -0.21 0.00 -0.13 0.00 0.00 59.36 59.16 3i22 h GLU 90 Cb 0.50 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.82 3i22 h GLU 90 CO -0.80 0.12 -0.98 0.93 -0.73 0.00 0.00 179.01 177.54 3i22 h GLU 91 N 0.18 0.04 -0.02 1.92 5.08 -0.68 -3.24 114.58 117.86 3i22 h GLU 91 Ca 0.65 -0.05 0.01 0.00 -1.00 0.00 0.00 59.36 58.97 3i22 h GLU 91 Cb 1.45 0.02 -0.00 0.00 0.50 0.00 0.00 28.75 30.72 3i22 h GLU 91 CO -0.70 0.99 0.02 0.52 -1.00 0.00 0.00 179.01 178.83 3i22 h MET 92 N 0.01 0.00 -0.03 2.33 2.86 0.71 0.76 114.93 121.58 3i22 h MET 92 Ca -0.02 0.00 -0.23 0.00 -2.06 0.00 0.00 59.70 57.39 3i22 h MET 92 Cb 1.72 0.00 0.01 0.00 0.06 0.00 0.00 31.60 33.39 3i22 h MET 92 CO 0.13 0.00 -0.92 0.82 1.06 0.00 0.00 176.91 178.00 3i22 h ILE 93 N 0.00 1.35 0.00 -1.22 5.03 -1.30 -3.29 117.51 118.09 3i22 h ILE 93 Ca 0.01 -2.31 -0.51 0.00 -0.12 0.00 0.00 64.86 61.93 3i22 h ILE 93 Cb 0.04 2.32 0.02 0.00 -3.03 0.00 0.00 36.82 36.17 3i22 h ILE 93 CO -0.00 0.70 3.03 0.00 -0.68 0.00 0.00 178.15 181.20 3i22 n ALA 94 N -2.57 5.59 0.00 1.87 0.00 0.26 -4.15 120.51 121.52 3i22 n ALA 94 Ca -0.07 -2.69 0.00 0.00 0.00 0.00 0.00 53.44 50.68 3i22 n ALA 94 Cb 0.82 -3.20 0.00 0.00 0.00 0.00 0.00 19.45 17.07 3i22 n ALA 94 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 3i22 n ARG 95 N 4.30 0.00 -1.10 0.00 -4.01 -1.25 -4.96 116.66 109.63 3i22 n ARG 95 Ca 0.57 0.00 0.00 0.00 -1.04 0.00 0.00 57.85 57.38 3i22 n ARG 95 Cb 0.20 0.00 0.00 0.00 -3.04 0.00 0.00 32.46 29.62 3i22 n ARG 95 CO 0.00 0.00 0.00 0.54 -3.04 0.00 0.00 177.63 175.13 3i22 n ARG 96 N -1.88 0.00 0.25 2.89 1.74 -1.26 -4.67 116.66 113.73 3i22 n ARG 96 Ca 0.00 0.00 0.17 0.00 -0.77 0.00 0.00 57.85 57.25 3i22 n ARG 96 Cb 0.00 0.00 0.84 0.00 -1.02 0.00 0.00 32.46 32.28 3i22 n ARG 96 CO 0.00 0.00 0.00 -1.00 -1.52 0.00 0.00 177.63 175.11 3i22 h PRO 97 N 0.43 0.00 -0.03 5.56 0.13 -1.72 -2.43 132.00 133.94 3i22 h PRO 97 Ca 0.00 0.00 0.01 0.00 -0.87 0.00 0.00 66.00 65.14 3i22 h PRO 97 Cb 0.00 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.13 3i22 h PRO 97 CO 0.00 0.00 0.64 0.93 -0.23 0.00 0.00 178.00 179.34 3i22 h GLU 98 N 0.00 0.00 -0.01 0.86 4.39 -1.83 -2.43 114.58 115.56 3i22 h GLU 98 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 3i22 h GLU 98 Cb 0.19 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.84 3i22 h GLU 98 CO 0.00 0.00 -0.54 0.54 -1.16 0.00 0.00 179.01 177.85 3i22 n ARG 99 N -2.74 1.13 0.06 2.33 1.74 -0.92 -3.20 116.66 115.06 3i22 n ARG 99 Ca -0.00 -0.80 -0.21 0.00 -0.77 0.00 0.00 57.85 56.07 3i22 n ARG 99 Cb 0.68 -1.44 -0.13 0.00 -1.02 0.00 0.00 32.46 30.55 3i22 n ARG 99 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 3i22 h VAL 100 N 1.92 1.35 0.00 1.55 2.07 -1.67 -1.40 116.25 120.06 3i22 h VAL 100 Ca 0.00 -2.36 0.00 0.00 0.82 0.00 0.00 66.70 65.16 3i22 h VAL 100 Cb 0.68 2.72 0.00 0.00 -1.52 0.00 0.00 31.29 33.17 3i22 h VAL 100 CO 0.00 0.70 0.00 0.40 0.02 0.00 0.00 177.57 178.69 3i22 h ILE 101 N 0.09 0.00 0.02 4.57 1.08 -1.74 -2.88 117.51 118.66 3i22 h ILE 101 Ca -0.15 -0.52 -0.13 0.00 -0.39 0.00 0.00 64.86 63.67 3i22 h ILE 101 Cb 1.71 1.46 -0.01 0.00 -3.07 0.00 0.00 36.82 36.91 3i22 h ILE 101 CO 0.19 0.00 -0.70 -0.08 -0.69 0.00 0.00 178.15 176.88 3i22 h GLU 102 N 0.00 0.05 -0.00 2.37 4.81 -1.50 -3.34 114.58 116.96 3i22 h GLU 102 Ca 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.15 3i22 h GLU 102 Cb 0.58 0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.99 3i22 h GLU 102 CO 0.00 1.04 -0.37 0.44 -0.73 0.00 0.00 179.01 179.39 3i22 n ILE 103 N -4.43 0.00 0.26 2.32 -6.64 -0.54 -3.09 119.36 107.25 3i22 n ILE 103 Ca -0.20 -0.04 0.12 0.00 -1.77 0.00 0.00 62.75 60.86 3i22 n ILE 103 Cb 0.63 0.20 0.15 0.00 -1.44 0.00 0.00 39.64 39.18 3i22 n ILE 103 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 3i22 h ALA 104 N 3.22 0.81 0.00 -1.28 0.00 -1.68 -3.28 119.26 117.06 3i22 h ALA 104 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3i22 h ALA 104 Cb 0.49 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.28 3i22 h ALA 104 CO 0.00 0.00 -1.51 1.55 0.00 0.00 0.00 179.25 179.29 3i22 n VAL 105 N -2.79 0.00 -0.08 0.00 3.14 -1.23 -3.76 118.33 113.61 3i22 n VAL 105 Ca 0.03 -0.31 -0.15 0.00 -2.96 0.00 0.00 64.34 60.95 3i22 n VAL 105 Cb 0.52 0.34 -0.05 0.00 -1.06 0.00 0.00 33.84 33.59 3i22 n VAL 105 CO 0.00 0.00 0.00 0.50 -6.46 0.00 0.00 176.83 170.87 3i22 h LYS 106 N 0.00 0.81 0.00 1.45 1.63 -1.66 0.55 116.57 119.35 3i22 h LYS 106 Ca 0.00 -0.50 -0.02 0.00 -0.85 0.00 0.00 60.65 59.28 3i22 h LYS 106 Cb 0.66 0.05 -0.00 0.00 -0.60 0.00 0.00 32.23 32.34 3i22 h LYS 106 CO 0.00 1.13 -0.07 0.78 -3.45 0.00 0.00 179.45 177.84 3i22 h GLY 107 N 0.58 0.00 1.23 5.01 0.00 -1.73 -2.17 103.07 105.99 3i22 h GLY 107 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 47.33 47.02 3i22 h GLY 107 CO 0.11 0.00 -1.52 -0.33 0.00 0.00 0.00 176.54 174.80 3i22 h MET 108 N 0.00 0.47 -7.11 4.80 2.86 -1.51 -3.46 114.93 110.98 3i22 h MET 108 Ca -0.00 -0.81 -0.51 0.00 -2.06 0.00 0.00 59.70 56.33 3i22 h MET 108 Cb 0.18 0.30 0.09 0.00 0.06 0.00 0.00 31.60 32.22 3i22 h MET 108 CO 0.01 1.38 0.43 -0.51 1.06 0.00 0.00 176.91 179.28 3i22 s LEU 109 N -7.46 3.66 0.00 1.22 1.43 0.19 -5.02 118.68 112.70 3i22 s LEU 109 Ca -0.10 2.18 0.00 0.00 -1.03 0.00 0.00 54.13 55.18 3i22 s LEU 109 Cb 0.05 -4.58 0.00 0.00 0.03 0.00 0.00 46.19 41.69 3i22 s LEU 109 CO 0.92 -1.37 0.00 -0.81 0.23 0.00 0.00 176.35 175.32 3i22 n PRO 110 N -1.58 1.35 0.00 1.29 -0.04 -1.26 -4.90 135.00 129.86 3i22 n PRO 110 Ca 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.58 3i22 n PRO 110 Cb 0.51 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.97 3i22 n PRO 110 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 3i22 n LYS 111 N -0.50 0.00 0.15 0.54 4.76 -1.26 -4.01 118.16 117.84 3i22 n LYS 111 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 3i22 n LYS 111 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 3i22 n LYS 111 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3i22 n GLY 112 N 0.00 -1.33 0.10 0.72 0.00 -1.26 -4.69 105.19 98.73 3i22 n GLY 112 Ca 0.00 0.26 -0.04 0.00 0.00 0.00 0.00 46.02 46.25 3i22 n GLY 112 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3i22 h PRO 113 N 0.00 -0.22 -0.00 1.61 0.11 -2.00 -3.14 132.00 128.36 3i22 h PRO 113 Ca 0.00 0.02 -0.08 0.00 0.11 0.00 0.00 66.00 66.04 3i22 h PRO 113 Cb 0.00 0.05 -0.01 0.00 0.11 0.00 0.00 31.00 31.15 3i22 h PRO 113 CO 0.00 -0.15 -0.40 1.25 -0.21 0.00 0.00 178.00 178.49 3i22 h LEU 114 N -0.33 0.00 -1.12 2.35 5.85 -1.93 -2.83 115.31 117.29 3i22 h LEU 114 Ca -0.02 -0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.70 3i22 h LEU 114 Cb 0.18 -0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.17 3i22 h LEU 114 CO 0.04 0.40 0.53 1.23 -0.34 0.00 0.00 178.44 180.31 3i22 h GLY 115 N 1.20 1.20 1.99 3.75 0.00 -1.71 -0.20 103.07 109.30 3i22 h GLY 115 Ca -0.00 -0.47 -0.03 0.00 0.00 0.00 0.00 47.33 46.82 3i22 h GLY 115 CO 0.05 0.46 -0.14 -0.09 0.00 0.00 0.00 176.54 176.82 3i22 h ARG 116 N 1.15 0.00 -0.39 4.80 9.65 -1.48 -3.22 114.38 124.89 3i22 h ARG 116 Ca 0.31 0.00 -0.12 0.00 -1.10 0.00 0.00 59.98 59.06 3i22 h ARG 116 Cb -0.09 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 28.48 3i22 h ARG 116 CO -0.06 0.13 -0.25 0.00 2.80 0.00 0.00 179.97 182.59 3i22 h ALA 117 N 1.87 0.81 -0.14 2.80 0.00 -0.83 -2.81 119.26 120.96 3i22 h ALA 117 Ca -0.00 -0.39 -0.11 0.00 0.00 0.00 0.00 54.91 54.41 3i22 h ALA 117 Cb 1.10 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 3i22 h ALA 117 CO 0.02 0.65 -0.39 0.52 0.00 0.00 0.00 179.25 180.05 3i22 h MET 118 N 0.70 0.31 -0.76 0.00 2.86 -1.34 -3.09 114.93 113.61 3i22 h MET 118 Ca 0.09 -0.14 0.01 0.00 -2.06 0.00 0.00 59.70 57.60 3i22 h MET 118 Cb 0.79 -0.00 -0.04 0.00 0.06 0.00 0.00 31.60 32.40 3i22 h MET 118 CO 0.07 0.65 0.50 0.35 1.06 0.00 0.00 176.91 179.53 3i22 h PHE 119 N 0.26 0.94 -0.36 -0.22 3.04 -1.51 -2.16 116.94 116.92 3i22 h PHE 119 Ca 0.03 0.02 0.10 0.00 3.98 0.00 0.00 57.97 62.10 3i22 h PHE 119 Cb 0.80 -0.32 -0.01 0.00 2.56 0.00 0.00 35.95 38.98 3i22 h PHE 119 CO 0.02 0.58 0.89 0.00 -2.02 0.00 0.00 178.31 177.77 3i22 h ARG 120 N 1.00 0.00 -0.72 1.11 3.08 -1.43 0.59 114.38 118.02 3i22 h ARG 120 Ca 0.28 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.33 3i22 h ARG 120 Cb -0.09 0.00 0.00 0.00 0.08 0.00 0.00 29.97 29.96 3i22 h ARG 120 CO -0.07 0.00 0.00 1.63 -1.07 0.00 0.00 179.97 180.46 3i22 n LYS 121 N -2.93 3.42 -3.93 0.04 5.02 -0.81 -4.81 118.16 114.17 3i22 n LYS 121 Ca 0.08 -2.00 -0.28 0.00 -2.02 0.00 0.00 58.31 54.08 3i22 n LYS 121 Cb 1.01 -1.96 -0.17 0.00 -0.02 0.00 0.00 35.03 33.90 3i22 n LYS 121 CO 0.00 0.00 0.00 -1.17 -0.52 0.00 0.00 177.40 175.71 3i22 s LEU 122 N -1.72 1.52 0.32 -0.35 2.96 0.21 -2.25 118.68 119.37 3i22 s LEU 122 Ca 0.35 -0.52 0.08 0.00 -0.22 0.00 0.00 54.13 53.82 3i22 s LEU 122 Cb 0.26 -0.96 -0.03 0.00 0.50 0.00 0.00 46.19 45.96 3i22 s LEU 122 CO 0.11 -0.14 0.21 -0.54 -1.32 0.00 0.00 176.35 174.67 3i22 s LYS 123 N 1.62 2.61 0.10 1.98 3.01 -1.25 -5.06 119.74 122.74 3i22 s LYS 123 Ca 0.03 -1.35 0.00 0.00 -1.01 0.00 0.00 55.97 53.64 3i22 s LYS 123 Cb -0.14 -2.37 0.00 0.00 -1.01 0.00 0.00 37.83 34.31 3i22 s LYS 123 CO -0.08 0.16 0.00 1.55 0.51 0.00 0.00 175.35 177.49 3i22 n VAL 124 N -1.24 0.44 -4.08 3.17 3.14 -1.26 -2.84 118.33 115.66 3i22 n VAL 124 Ca -0.03 0.14 0.00 0.00 -2.96 0.00 0.00 64.34 61.49 3i22 n VAL 124 Cb 0.60 -1.17 0.00 0.00 -1.06 0.00 0.00 33.84 32.21 3i22 n VAL 124 CO 0.00 0.00 0.00 -1.22 -6.46 0.00 0.00 176.83 169.15 3i22 n TYR 125 N -3.20 -0.70 -2.73 1.45 4.01 -1.26 -3.26 117.16 111.47 3i22 n TYR 125 Ca 0.00 0.00 -0.04 0.00 -0.16 0.00 0.00 57.90 57.70 3i22 n TYR 125 Cb 0.14 0.15 0.02 0.00 -0.31 0.00 0.00 39.34 39.34 3i22 n TYR 125 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3i22 n ALA 126 N 2.23 -2.45 0.00 -0.72 0.00 -0.85 -4.32 120.51 114.40 3i22 n ALA 126 Ca 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 53.44 52.74 3i22 n ALA 126 Cb 0.00 -2.02 0.00 0.00 0.00 0.00 0.00 19.45 17.43 3i22 n ALA 126 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3i22 n GLY 127 N 2.83 0.68 3.81 0.00 0.00 0.20 -4.82 105.19 107.89 3i22 n GLY 127 Ca 0.16 -0.65 -0.25 0.00 0.00 0.00 0.00 46.02 45.29 3i22 n GLY 127 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3i22 n ASN 128 N 0.00 -2.19 -3.66 1.61 3.02 -1.26 -4.92 115.26 107.86 3i22 n ASN 128 Ca 0.00 -0.83 -0.06 0.00 -0.03 0.00 0.00 54.58 53.66 3i22 n ASN 128 Cb 0.00 -3.86 -0.08 0.00 -0.61 0.00 0.00 39.78 35.24 3i22 n ASN 128 CO 0.00 0.00 0.00 -1.83 -2.62 0.00 0.00 177.26 172.81 3i22 s GLU 129 N -6.26 0.41 -0.03 3.52 4.04 -1.26 -5.14 118.70 113.98 3i22 s GLU 129 Ca 0.22 1.19 -0.02 0.00 0.04 0.00 0.00 54.97 56.39 3i22 s GLU 129 Cb -0.11 0.53 0.01 0.00 0.02 0.00 0.00 34.13 34.58 3i22 s GLU 129 CO 0.83 -0.23 0.08 -3.38 -1.84 0.00 0.00 175.26 170.71 3i22 s HIS 130 N 2.71 -0.08 -2.01 4.83 -3.43 -1.26 -4.60 115.29 111.45 3i22 s HIS 130 Ca -0.03 0.21 0.17 0.00 -0.80 0.00 0.00 55.06 54.61 3i22 s HIS 130 Cb -0.12 0.01 0.49 0.00 -1.43 0.00 0.00 32.58 31.54 3i22 s HIS 130 CO -0.15 -0.05 1.41 0.09 -2.00 0.00 0.00 174.74 174.04 3i22 n ASN 131 N 3.15 2.98 -2.21 7.38 3.02 -1.26 -4.23 115.26 124.09 3i22 n ASN 131 Ca -0.14 -2.00 -0.30 0.00 -0.03 0.00 0.00 54.58 52.12 3i22 n ASN 131 Cb 0.59 -0.37 0.10 0.00 -0.61 0.00 0.00 39.78 39.48 3i22 n ASN 131 CO 0.00 0.00 0.00 1.41 -2.62 0.00 0.00 177.26 176.05 3i22 n HIS 132 N 1.13 3.03 0.71 3.10 8.25 -1.26 -4.58 115.22 125.59 3i22 n HIS 132 Ca 0.19 -2.66 0.13 0.00 -0.26 0.00 0.00 57.72 55.12 3i22 n HIS 132 Cb 0.47 -1.17 0.47 0.00 1.12 0.00 0.00 29.99 30.87 3i22 n HIS 132 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3i22 n ALA 133 N -0.94 2.24 1.96 -1.41 0.00 -1.26 -2.61 120.51 118.49 3i22 n ALA 133 Ca 0.58 -0.04 0.15 0.00 0.00 0.00 0.00 53.44 54.13 3i22 n ALA 133 Cb 0.89 -1.46 0.86 0.00 0.00 0.00 0.00 19.45 19.74 3i22 n ALA 133 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i22 n ALA 134 N -1.70 2.67 -0.38 0.00 0.00 -1.26 -3.28 120.51 116.56 3i22 n ALA 134 Ca 0.06 -0.21 0.09 0.00 0.00 0.00 0.00 53.44 53.38 3i22 n ALA 134 Cb 0.39 -1.46 0.27 0.00 0.00 0.00 0.00 19.45 18.65 3i22 n ALA 134 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 3i22 n GLN 135 N -0.88 2.96 -3.61 0.00 3.00 -1.07 -5.00 117.38 112.77 3i22 n GLN 135 Ca 0.22 -2.51 -0.28 0.00 -0.01 0.00 0.00 57.00 54.42 3i22 n GLN 135 Cb 0.12 -1.53 0.05 0.00 0.00 0.00 0.00 30.24 28.87 3i22 n GLN 135 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.06 178.10 3i22 n GLN 136 N 1.08 -1.54 -2.41 -1.09 1.13 -1.20 -4.74 117.38 108.61 3i22 n GLN 136 Ca 0.20 0.53 -0.40 0.00 -1.94 0.00 0.00 57.00 55.39 3i22 n GLN 136 Cb 0.61 -4.46 -0.04 0.00 0.11 0.00 0.00 30.24 26.47 3i22 n GLN 136 CO 0.00 0.00 0.00 -1.25 -1.44 0.00 0.00 177.06 174.37 3i22 s PRO 137 N -5.71 4.56 -0.22 -1.09 0.04 -1.26 -4.73 135.00 126.58 3i22 s PRO 137 Ca 0.45 1.87 -0.05 0.00 0.04 0.00 0.00 61.00 63.32 3i22 s PRO 137 Cb -0.14 -3.13 -0.01 0.00 0.04 0.00 0.00 34.50 31.25 3i22 s PRO 137 CO 0.84 0.11 -0.02 -1.14 0.04 0.00 0.00 177.00 176.83 3i22 s GLN 138 N -1.57 3.45 0.49 4.56 0.74 -0.55 -4.82 119.66 121.96 3i22 s GLN 138 Ca 0.46 -0.59 -0.21 0.00 0.05 0.00 0.00 55.36 55.07 3i22 s GLN 138 Cb -0.33 -3.07 -0.10 0.00 1.10 0.00 0.00 33.01 30.60 3i22 s GLN 138 CO 0.43 -0.18 0.63 1.33 -0.55 0.00 0.00 175.29 176.95 3i22 n VAL 139 N 4.78 2.19 -3.57 1.34 0.24 -1.26 -3.45 118.33 118.60 3i22 n VAL 139 Ca -0.18 -0.50 -0.08 0.00 -2.04 0.00 0.00 64.34 61.54 3i22 n VAL 139 Cb 0.51 -0.74 -0.09 0.00 -1.47 0.00 0.00 33.84 32.06 3i22 n VAL 139 CO 0.00 0.00 0.00 -0.22 -2.14 0.00 0.00 176.83 174.47 3i22 s LEU 140 N 0.75 -0.69 -0.07 1.34 1.98 -0.25 -4.83 118.68 116.91 3i22 s LEU 140 Ca 0.66 0.83 -0.30 0.00 -2.89 0.00 0.00 54.13 52.44 3i22 s LEU 140 Cb -0.52 1.37 -0.02 0.00 0.66 0.00 0.00 46.19 47.68 3i22 s LEU 140 CO 0.56 -0.25 1.05 1.51 -1.89 0.00 0.00 176.35 177.33 3i22 s ASP 141 N 2.62 7.21 0.00 3.68 -4.77 -1.26 -4.35 116.67 119.80 3i22 s ASP 141 Ca 0.02 1.63 0.00 0.00 -3.30 0.00 0.00 52.55 50.90 3i22 s ASP 141 Cb -0.13 -2.56 0.00 0.00 -1.09 0.00 0.00 42.92 39.14 3i22 s ASP 141 CO -0.14 -0.46 0.00 -0.38 0.70 0.00 0.00 175.17 174.89