#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x2s s PHE 3 N 0.00 3.38 -0.14 1.61 5.36 -1.26 -4.58 117.98 122.36 2x2s s PHE 3 Ca 0.00 1.17 0.14 0.00 -0.96 0.00 0.00 56.93 57.29 2x2s s PHE 3 Cb 0.00 -2.99 0.34 0.00 -0.34 0.00 0.00 43.02 40.03 2x2s s PHE 3 CO 0.00 -0.27 1.17 1.63 -1.46 0.00 0.00 175.22 176.29 2x2s n LYS 4 N 5.42 1.17 0.00 10.12 4.76 -1.26 -5.00 118.16 133.37 2x2s n LYS 4 Ca 0.04 -2.72 0.00 0.00 -2.87 0.00 0.00 58.31 52.75 2x2s n LYS 4 Cb 0.49 -1.30 0.00 0.00 -1.84 0.00 0.00 35.03 32.37 2x2s n LYS 4 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2x2s n GLY 5 N -0.95 -0.54 3.76 0.72 0.00 -1.26 -4.98 105.19 101.94 2x2s n GLY 5 Ca 0.15 -1.67 -0.38 0.00 0.00 0.00 0.00 46.02 44.12 2x2s n GLY 5 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2x2s s VAL 6 N 0.00 2.49 -5.00 1.61 -7.23 -1.26 -4.92 120.40 106.09 2x2s s VAL 6 Ca 0.00 0.39 0.00 0.00 -1.81 0.00 0.00 61.98 60.56 2x2s s VAL 6 Cb 0.00 -3.21 0.00 0.00 0.56 0.00 0.00 36.38 33.73 2x2s s VAL 6 CO 0.00 0.02 0.00 0.61 -0.31 0.00 0.00 175.10 175.42 2x2s n GLY 7 N 0.62 -1.52 3.79 2.32 0.00 -0.98 -5.00 105.19 104.42 2x2s n GLY 7 Ca 0.07 -1.44 -0.36 0.00 0.00 0.00 0.00 46.02 44.29 2x2s n GLY 7 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2x2s s THR 8 N -2.19 5.30 0.04 2.61 -4.23 -1.26 -0.69 115.64 115.22 2x2s s THR 8 Ca 0.00 0.14 -0.01 0.00 -1.18 0.00 0.00 61.69 60.64 2x2s s THR 8 Cb 0.00 -3.35 -0.03 0.00 1.34 0.00 0.00 72.50 70.46 2x2s s THR 8 CO 0.00 0.54 -0.02 -0.31 -0.54 0.00 0.00 174.62 174.30 2x2s s TYR 9 N -0.42 0.38 0.11 3.99 2.02 -0.09 -1.71 117.35 121.63 2x2s s TYR 9 Ca 0.11 -0.80 -0.21 0.00 -0.37 0.00 0.00 57.07 55.81 2x2s s TYR 9 Cb -0.12 -0.28 -0.07 0.00 -0.40 0.00 0.00 41.96 41.09 2x2s s TYR 9 CO 0.02 -0.30 0.63 -1.21 -1.57 0.00 0.00 175.55 173.11 2x2s s GLU 10 N -2.82 4.29 -0.20 -0.62 2.02 0.07 -0.96 118.70 120.49 2x2s s GLU 10 Ca -0.03 0.85 -0.04 0.00 0.02 0.00 0.00 54.97 55.76 2x2s s GLU 10 Cb -0.00 -3.21 -0.02 0.00 0.10 0.00 0.00 34.13 31.01 2x2s s GLU 10 CO -0.06 0.60 -0.03 0.42 0.02 0.00 0.00 175.26 176.21 2x2s s ILE 11 N -1.16 3.62 -0.13 -1.63 1.01 -1.26 -1.25 121.20 120.39 2x2s s ILE 11 Ca 0.32 -0.42 0.01 0.00 0.00 0.00 0.00 60.65 60.56 2x2s s ILE 11 Cb -0.20 -2.63 0.02 0.00 0.01 0.00 0.00 42.46 39.66 2x2s s ILE 11 CO 0.21 0.44 -0.16 -0.69 0.00 0.00 0.00 174.94 174.74 2x2s s VAL 12 N 1.12 1.61 0.24 2.92 1.01 -0.17 -0.65 120.40 126.48 2x2s s VAL 12 Ca 0.02 -0.69 -0.30 0.00 0.00 0.00 0.00 61.98 61.02 2x2s s VAL 12 Cb -0.15 -1.47 -0.09 0.00 0.00 0.00 0.00 36.38 34.67 2x2s s VAL 12 CO 0.00 0.46 1.31 -2.16 0.00 0.00 0.00 175.10 174.71 2x2s s PRO 13 N 1.16 4.39 0.24 2.72 0.04 -1.26 -0.47 135.00 141.81 2x2s s PRO 13 Ca -0.02 2.10 -0.06 0.00 0.04 0.00 0.00 61.00 63.06 2x2s s PRO 13 Cb -0.14 -3.16 0.31 0.00 0.04 0.00 0.00 34.50 31.55 2x2s s PRO 13 CO -0.05 -0.22 1.86 -0.92 0.04 0.00 0.00 177.00 177.70 2x2s h TYR 14 N 4.79 0.98 0.00 0.56 3.20 -1.51 -1.71 116.97 123.28 2x2s h TYR 14 Ca -0.46 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.44 2x2s h TYR 14 Cb 1.22 -0.32 0.00 0.00 1.54 0.00 0.00 36.73 39.17 2x2s h TYR 14 CO 0.60 0.51 0.00 1.96 -1.64 0.00 0.00 178.16 179.60 2x2s h GLN 15 N 0.98 0.00 -1.97 1.82 4.20 -1.83 -3.37 115.11 114.95 2x2s h GLN 15 Ca 0.36 0.00 -0.52 0.00 0.06 0.00 0.00 58.65 58.55 2x2s h GLN 15 Cb 0.13 0.00 -0.35 0.00 0.30 0.00 0.00 27.48 27.56 2x2s h GLN 15 CO -0.16 0.00 -0.95 0.00 -0.67 0.00 0.00 178.83 177.05 2x2s n ALA 16 N -2.00 2.03 0.56 3.87 0.00 -0.65 -4.91 120.51 119.40 2x2s n ALA 16 Ca 0.02 -2.92 0.06 0.00 0.00 0.00 0.00 53.44 50.60 2x2s n ALA 16 Cb 0.35 -0.87 0.30 0.00 0.00 0.00 0.00 19.45 19.23 2x2s n ALA 16 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2x2s n PRO 17 N 2.26 0.14 0.00 0.00 -0.04 -1.16 -0.99 135.00 135.20 2x2s n PRO 17 Ca 0.24 0.19 0.12 0.00 -0.04 0.00 0.00 63.50 64.02 2x2s n PRO 17 Cb 0.51 -1.50 0.72 0.00 -0.04 0.00 0.00 33.50 33.19 2x2s n PRO 17 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2x2s n SER 18 N -1.33 0.00 -4.45 3.54 3.41 -1.26 -4.82 113.62 108.71 2x2s n SER 18 Ca 0.05 -0.66 -0.23 0.00 -0.26 0.00 0.00 58.87 57.78 2x2s n SER 18 Cb 0.11 -0.05 -0.10 0.00 -0.26 0.00 0.00 64.21 63.91 2x2s n SER 18 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 2x2s s LEU 19 N -2.10 2.59 0.28 1.04 1.43 -0.16 -1.30 118.68 120.47 2x2s s LEU 19 Ca 0.35 -1.10 0.03 0.00 -1.03 0.00 0.00 54.13 52.38 2x2s s LEU 19 Cb 0.17 -0.89 -0.03 0.00 0.03 0.00 0.00 46.19 45.47 2x2s s LEU 19 CO 0.30 -0.14 0.24 0.54 0.23 0.00 0.00 176.35 177.52 2x2s s ASN 20 N -3.48 1.01 -0.09 2.29 2.20 0.16 -4.21 114.94 112.83 2x2s s ASN 20 Ca 0.29 -1.58 -0.26 0.00 -0.94 0.00 0.00 52.86 50.37 2x2s s ASN 20 Cb -0.00 0.50 -0.03 0.00 -2.00 0.00 0.00 41.25 39.72 2x2s s ASN 20 CO 0.13 -1.00 0.81 -0.76 -2.94 0.00 0.00 177.10 173.34 2x2s s LEU 21 N -3.28 4.28 0.00 3.54 1.43 0.18 -0.78 118.68 124.06 2x2s s LEU 21 Ca 0.39 1.29 0.01 0.00 -1.03 0.00 0.00 54.13 54.79 2x2s s LEU 21 Cb 0.04 -3.24 -0.01 0.00 0.03 0.00 0.00 46.19 43.01 2x2s s LEU 21 CO 0.21 -0.24 -0.05 0.21 0.23 0.00 0.00 176.35 176.71 2x2s s ASN 22 N 0.96 0.53 -0.04 2.29 3.04 -0.36 -4.49 114.94 116.88 2x2s s ASN 22 Ca 0.41 -0.16 0.03 0.00 0.04 0.00 0.00 52.86 53.18 2x2s s ASN 22 Cb -0.18 -0.04 0.00 0.00 -1.54 0.00 0.00 41.25 39.50 2x2s s ASN 22 CO 0.18 0.00 -0.12 0.00 -3.04 0.00 0.00 177.10 174.13 2x2s s ALA 23 N -0.32 1.10 -0.05 1.71 0.00 -1.12 -1.69 121.76 121.39 2x2s s ALA 23 Ca -0.01 -0.43 0.06 0.00 0.00 0.00 0.00 51.96 51.58 2x2s s ALA 23 Cb -0.03 -0.42 -0.01 0.00 0.00 0.00 0.00 23.12 22.66 2x2s s ALA 23 CO -0.00 0.17 -0.23 -0.46 0.00 0.00 0.00 175.76 175.24 2x2s s TRP 24 N 0.26 2.48 0.04 0.00 -0.00 -1.26 -4.72 118.94 115.74 2x2s s TRP 24 Ca -0.05 -0.58 -0.07 0.00 -0.00 0.00 0.00 56.10 55.39 2x2s s TRP 24 Cb -0.11 -1.60 -0.00 0.00 -0.00 0.00 0.00 33.47 31.76 2x2s s TRP 24 CO 0.01 -0.13 0.14 -1.83 -0.00 0.00 0.00 176.95 175.15 2x2s s GLU 25 N -0.29 0.66 -0.04 5.86 1.03 -1.26 -4.78 118.70 119.87 2x2s s GLU 25 Ca 0.01 -0.73 0.22 0.00 0.03 0.00 0.00 54.97 54.49 2x2s s GLU 25 Cb -0.13 0.26 -0.32 0.00 -0.80 0.00 0.00 34.13 33.14 2x2s s GLU 25 CO 0.02 -0.18 0.45 0.41 -1.33 0.00 0.00 175.26 174.63 2x2s n GLY 26 N 0.65 -1.01 1.69 -3.83 0.00 -1.26 -4.49 105.19 96.94 2x2s n GLY 26 Ca -0.18 -0.49 -0.03 0.00 0.00 0.00 0.00 46.02 45.32 2x2s n GLY 26 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 2x2s n LYS 27 N -2.32 1.64 -1.36 1.61 0.00 -1.26 -4.98 118.16 111.48 2x2s n LYS 27 Ca -0.07 -3.19 -0.12 0.00 -0.00 0.00 0.00 58.31 54.93 2x2s n LYS 27 Cb 0.63 -1.32 -0.05 0.00 -0.00 0.00 0.00 35.03 34.29 2x2s n LYS 27 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 2x2s n LEU 28 N -0.46 -0.59 -4.79 -5.58 4.77 -1.26 -4.96 117.00 104.13 2x2s n LEU 28 Ca 0.18 0.31 -0.34 0.00 -0.03 0.00 0.00 56.01 56.12 2x2s n LEU 28 Cb 0.91 -2.52 -0.01 0.00 -2.33 0.00 0.00 43.42 39.46 2x2s n LEU 28 CO 0.08 -0.96 0.75 -1.83 -1.33 0.00 0.00 177.39 174.11 2x2s s GLU 29 N -2.98 3.53 0.68 3.23 1.03 -1.26 -5.01 118.70 117.91 2x2s s GLU 29 Ca 0.00 1.48 -0.11 0.00 0.03 0.00 0.00 54.97 56.37 2x2s s GLU 29 Cb 0.00 -2.04 -0.00 0.00 -0.80 0.00 0.00 34.13 31.28 2x2s s GLU 29 CO 0.00 -0.68 1.05 -1.25 -1.33 0.00 0.00 175.26 173.06 2x2s s PRO 30 N -3.32 3.06 0.00 -4.83 0.04 -1.26 -4.49 135.00 124.20 2x2s s PRO 30 Ca 0.70 0.95 0.00 0.00 0.04 0.00 0.00 61.00 62.69 2x2s s PRO 30 Cb -0.20 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.33 2x2s s PRO 30 CO 0.25 -1.00 0.00 0.41 0.04 0.00 0.00 177.00 176.70 2x2s n GLY 31 N -2.00 0.69 3.65 0.56 0.00 0.18 -4.90 105.19 103.37 2x2s n GLY 31 Ca 0.07 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.66 2x2s n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2x2s n ALA 32 N -1.89 0.59 -2.06 4.61 0.00 -1.26 -4.57 120.51 115.92 2x2s n ALA 32 Ca 0.00 0.38 -0.30 0.00 0.00 0.00 0.00 53.44 53.52 2x2s n ALA 32 Cb 0.00 -2.15 -0.01 0.00 0.00 0.00 0.00 19.45 17.29 2x2s n ALA 32 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 2x2s s VAL 33 N -0.92 4.76 -0.16 0.00 -7.23 -1.26 -0.79 120.40 114.79 2x2s s VAL 33 Ca 0.59 0.67 -0.05 0.00 -1.81 0.00 0.00 61.98 61.38 2x2s s VAL 33 Cb -0.64 -3.81 -0.03 0.00 0.56 0.00 0.00 36.38 32.45 2x2s s VAL 33 CO 0.59 -0.83 -0.00 -0.69 -0.31 0.00 0.00 175.10 173.86 2x2s s VAL 34 N -2.76 4.19 0.13 1.32 1.01 -0.83 -4.35 120.40 119.10 2x2s s VAL 34 Ca 0.52 -0.25 0.01 0.00 0.00 0.00 0.00 61.98 62.26 2x2s s VAL 34 Cb -0.10 -2.85 -0.04 0.00 0.00 0.00 0.00 36.38 33.38 2x2s s VAL 34 CO 0.42 0.48 -0.01 -0.13 0.00 0.00 0.00 175.10 175.86 2x2s s ARG 35 N 0.36 0.95 0.52 2.72 0.52 -0.68 -2.06 118.95 121.28 2x2s s ARG 35 Ca -0.02 -1.43 -0.18 0.00 -0.52 0.00 0.00 55.73 53.58 2x2s s ARG 35 Cb -0.14 -0.13 -0.07 0.00 0.52 0.00 0.00 34.95 35.14 2x2s s ARG 35 CO 0.02 -0.11 1.01 0.95 0.02 0.00 0.00 175.30 177.19 2x2s s THR 36 N -3.73 4.12 -0.03 0.02 -4.23 -0.22 -1.22 115.64 110.34 2x2s s THR 36 Ca 0.19 1.12 -0.22 0.00 -1.18 0.00 0.00 61.69 61.60 2x2s s THR 36 Cb 0.06 -3.54 0.04 0.00 1.34 0.00 0.00 72.50 70.41 2x2s s THR 36 CO -0.00 -0.48 0.46 -0.47 -0.54 0.00 0.00 174.62 173.59 2x2s s TYR 37 N -2.36 -0.38 -0.07 3.99 5.04 0.04 -0.16 117.35 123.45 2x2s s TYR 37 Ca 0.63 0.63 -0.41 0.00 -2.44 0.00 0.00 57.07 55.48 2x2s s TYR 37 Cb -0.13 0.23 -0.19 0.00 0.35 0.00 0.00 41.96 42.21 2x2s s TYR 37 CO 0.28 -0.48 1.21 2.41 -1.34 0.00 0.00 175.55 177.62 2x2s n THR 38 N 1.13 0.01 -2.86 4.34 -1.04 -1.26 -0.67 114.28 113.93 2x2s n THR 38 Ca -0.20 -0.00 -0.42 0.00 -2.04 0.00 0.00 64.05 61.38 2x2s n THR 38 Cb 0.56 -0.23 -0.04 0.00 -1.82 0.00 0.00 70.33 68.81 2x2s n THR 38 CO 0.00 0.00 0.00 -0.60 -0.64 0.00 0.00 175.07 173.83 2x2s s ARG 39 N 0.61 4.05 0.30 -2.82 3.52 -0.42 -4.73 118.95 119.46 2x2s s ARG 39 Ca 0.92 0.79 -0.29 0.00 -0.13 0.00 0.00 55.73 57.02 2x2s s ARG 39 Cb -1.25 -3.71 -0.10 0.00 -1.56 0.00 0.00 34.95 28.33 2x2s s ARG 39 CO 0.59 -0.68 1.15 0.20 -0.81 0.00 0.00 175.30 175.75 2x2s s GLY 40 N 1.54 3.05 0.35 8.12 0.00 -1.26 -4.93 107.32 114.18 2x2s s GLY 40 Ca 0.36 0.99 0.07 0.00 0.00 0.00 0.00 44.72 46.14 2x2s s GLY 40 CO 0.11 1.60 1.88 -0.55 0.00 0.00 0.00 173.10 176.14 2x2s h ASP 41 N 3.67 0.70 -4.09 1.64 3.32 -2.00 -3.25 116.42 116.41 2x2s h ASP 41 Ca -0.47 0.03 -0.66 0.00 0.02 0.00 0.00 57.03 55.95 2x2s h ASP 41 Cb 1.22 -0.11 -0.39 0.00 0.22 0.00 0.00 39.33 40.27 2x2s h ASP 41 CO 0.66 0.38 -0.60 -0.54 -1.72 0.00 0.00 179.24 177.42 2x2s s LYS 42 N -5.72 1.95 0.42 3.56 -0.14 -1.26 -5.11 119.74 113.44 2x2s s LYS 42 Ca -0.10 -2.36 -0.25 0.00 -1.36 0.00 0.00 55.97 51.90 2x2s s LYS 42 Cb 0.22 -3.38 -0.08 0.00 -1.68 0.00 0.00 37.83 32.90 2x2s s LYS 42 CO 0.79 -1.07 1.25 -1.25 -0.76 0.00 0.00 175.35 174.31 2x2s s PRO 43 N 0.16 3.90 0.78 -1.68 0.04 -1.23 -5.01 135.00 131.96 2x2s s PRO 43 Ca 0.15 2.03 -0.12 0.00 0.04 0.00 0.00 61.00 63.10 2x2s s PRO 43 Cb -0.23 -2.66 0.06 0.00 0.04 0.00 0.00 34.50 31.72 2x2s s PRO 43 CO -0.03 -0.51 1.15 -1.54 0.04 0.00 0.00 177.00 176.11 2x2s s SER 44 N -0.93 4.76 0.04 6.66 1.04 -1.26 -4.93 113.70 119.07 2x2s s SER 44 Ca 0.59 0.94 0.24 0.00 0.48 0.00 0.00 55.95 58.19 2x2s s SER 44 Cb -0.35 -1.55 0.97 0.00 0.10 0.00 0.00 66.02 65.19 2x2s s SER 44 CO 0.44 -1.76 1.74 -0.90 0.98 0.00 0.00 173.24 173.75 2x2s n ASP 45 N -3.25 0.14 -0.07 7.02 3.85 -1.26 -1.55 116.55 121.43 2x2s n ASP 45 Ca 0.07 0.52 0.14 0.00 -0.71 0.00 0.00 54.79 54.82 2x2s n ASP 45 Cb 0.59 -0.56 0.55 0.00 -1.35 0.00 0.00 41.12 40.36 2x2s n ASP 45 CO 0.00 0.00 0.00 0.78 -1.01 0.00 0.00 177.20 176.97 2x2s h ASN 46 N 0.00 0.27 -0.32 -1.12 -0.26 -1.93 -2.56 115.58 109.67 2x2s h ASN 46 Ca 0.00 0.01 -0.03 0.00 -0.56 0.00 0.00 56.30 55.72 2x2s h ASN 46 Cb 0.43 -0.05 -0.02 0.00 -1.06 0.00 0.00 38.32 37.63 2x2s h ASN 46 CO 0.00 0.16 0.01 0.00 -1.06 0.00 0.00 177.43 176.54 2x2s n ALA 47 N -2.55 3.26 -2.39 -0.83 0.00 -0.59 -2.77 120.51 114.63 2x2s n ALA 47 Ca 0.10 -2.35 -0.29 0.00 0.00 0.00 0.00 53.44 50.90 2x2s n ALA 47 Cb 0.45 -0.78 -0.13 0.00 0.00 0.00 0.00 19.45 18.99 2x2s n ALA 47 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 2x2s s LYS 48 N -2.87 1.59 -0.04 0.00 1.02 -1.04 -4.52 119.74 113.88 2x2s s LYS 48 Ca 0.44 -1.24 -0.00 0.00 0.02 0.00 0.00 55.97 55.19 2x2s s LYS 48 Cb 0.36 -1.96 0.03 0.00 -0.52 0.00 0.00 37.83 35.74 2x2s s LYS 48 CO 0.09 0.48 -0.00 -1.58 -0.92 0.00 0.00 175.35 173.41 2x2s s TRP 49 N -0.98 0.46 -0.31 3.18 0.52 -0.13 -1.17 118.94 120.51 2x2s s TRP 49 Ca 0.14 -0.06 -0.23 0.00 0.02 0.00 0.00 56.10 55.97 2x2s s TRP 49 Cb -0.10 -0.56 -0.00 0.00 -1.15 0.00 0.00 33.47 31.66 2x2s s TRP 49 CO 0.05 -0.19 0.75 -1.14 0.02 0.00 0.00 176.95 176.43 2x2s s GLN 50 N 1.31 3.93 -0.31 4.98 2.00 1.00 -0.92 119.66 131.66 2x2s s GLN 50 Ca -0.05 0.49 -0.23 0.00 -2.00 0.00 0.00 55.36 53.57 2x2s s GLN 50 Cb -0.13 -3.73 -0.00 0.00 0.80 0.00 0.00 33.01 29.94 2x2s s GLN 50 CO -0.02 -0.66 0.75 0.08 -0.50 0.00 0.00 175.29 174.93 2x2s s VAL 51 N 2.88 4.83 -0.16 1.34 1.01 0.13 -0.42 120.40 130.00 2x2s s VAL 51 Ca 0.30 1.10 0.01 0.00 0.00 0.00 0.00 61.98 63.40 2x2s s VAL 51 Cb -0.14 -4.11 0.02 0.00 0.00 0.00 0.00 36.38 32.14 2x2s s VAL 51 CO 0.13 -0.23 -0.20 0.00 0.00 0.00 0.00 175.10 174.81 2x2s s ALA 52 N 2.88 2.23 0.06 5.51 0.00 -0.27 -2.33 121.76 129.84 2x2s s ALA 52 Ca 0.31 -1.14 -0.31 0.00 0.00 0.00 0.00 51.96 50.82 2x2s s ALA 52 Cb -0.14 -1.11 -0.06 0.00 0.00 0.00 0.00 23.12 21.80 2x2s s ALA 52 CO 0.12 -0.27 1.31 -1.17 0.00 0.00 0.00 175.76 175.75 2x2s s LEU 53 N 1.20 4.35 -0.00 0.00 2.96 -1.26 -0.58 118.68 125.34 2x2s s LEU 53 Ca 0.02 2.13 0.02 0.00 -0.22 0.00 0.00 54.13 56.08 2x2s s LEU 53 Cb -0.14 -3.58 -0.03 0.00 0.50 0.00 0.00 46.19 42.95 2x2s s LEU 53 CO -0.10 -0.59 0.05 1.33 -1.32 0.00 0.00 176.35 175.72 2x2s n VAL 54 N 4.14 0.00 -3.51 1.68 0.24 -0.20 -4.91 118.33 115.77 2x2s n VAL 54 Ca 0.11 -0.15 -0.15 0.00 -2.04 0.00 0.00 64.34 62.11 2x2s n VAL 54 Cb 0.44 0.59 -0.05 0.00 -1.47 0.00 0.00 33.84 33.36 2x2s n VAL 54 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2x2s s ALA 55 N -1.89 -1.76 0.00 2.33 0.00 -1.12 -4.99 121.76 114.33 2x2s s ALA 55 Ca -0.00 1.18 0.00 0.00 0.00 0.00 0.00 51.96 53.13 2x2s s ALA 55 Cb 0.01 0.10 0.00 0.00 0.00 0.00 0.00 23.12 23.23 2x2s s ALA 55 CO 0.08 -0.46 0.00 0.41 0.00 0.00 0.00 175.76 175.79 2x2s n GLY 56 N 0.58 -1.14 3.71 0.00 0.00 -1.26 -0.83 105.19 106.24 2x2s n GLY 56 Ca -0.17 -1.23 -0.09 0.00 0.00 0.00 0.00 46.02 44.54 2x2s n GLY 56 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2x2s s SER 57 N -4.00 -0.37 0.21 1.61 1.04 -1.26 -4.82 113.70 106.11 2x2s s SER 57 Ca 0.00 -0.40 0.00 0.00 0.48 0.00 0.00 55.95 56.03 2x2s s SER 57 Cb 0.00 0.68 0.00 0.00 0.10 0.00 0.00 66.02 66.80 2x2s s SER 57 CO 0.00 -1.22 0.00 0.61 0.98 0.00 0.00 173.24 173.61 2x2s n GLY 58 N -0.43 -0.85 0.29 7.32 0.00 -1.26 -2.92 105.19 107.33 2x2s n GLY 58 Ca -0.09 -1.18 0.17 0.00 0.00 0.00 0.00 46.02 44.93 2x2s n GLY 58 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2x2s h ASP 59 N 1.28 0.00 -0.00 1.61 3.32 -2.02 -1.80 116.42 118.80 2x2s h ASP 59 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 2x2s h ASP 59 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 2x2s h ASP 59 CO 0.00 0.04 -0.02 -1.54 -1.72 0.00 0.00 179.24 176.00 2x2s n SER 60 N -3.21 1.70 -4.68 6.45 3.41 -1.25 -4.51 113.62 111.53 2x2s n SER 60 Ca -0.01 -1.54 -0.37 0.00 -0.26 0.00 0.00 58.87 56.68 2x2s n SER 60 Cb 0.24 0.01 0.06 0.00 -0.26 0.00 0.00 64.21 64.26 2x2s n SER 60 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2x2s n ALA 61 N 0.31 0.76 -2.43 7.33 0.00 -0.68 -4.77 120.51 121.03 2x2s n ALA 61 Ca 0.18 0.01 -0.32 0.00 0.00 0.00 0.00 53.44 53.31 2x2s n ALA 61 Cb 0.39 -2.23 -0.14 0.00 0.00 0.00 0.00 19.45 17.47 2x2s n ALA 61 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2x2s s GLU 62 N -3.08 2.29 0.07 0.00 2.02 -0.01 -4.38 118.70 115.61 2x2s s GLU 62 Ca 0.79 -0.83 0.05 0.00 0.02 0.00 0.00 54.97 55.00 2x2s s GLU 62 Cb -0.40 -2.25 -0.03 0.00 0.10 0.00 0.00 34.13 31.55 2x2s s GLU 62 CO 0.44 0.59 -0.14 0.71 0.02 0.00 0.00 175.26 176.87 2x2s s TYR 63 N -0.76 1.22 0.24 1.61 2.02 0.35 -1.03 117.35 120.99 2x2s s TYR 63 Ca 0.12 -0.45 -0.15 0.00 -0.37 0.00 0.00 57.07 56.22 2x2s s TYR 63 Cb -0.10 -0.69 -0.08 0.00 -0.40 0.00 0.00 41.96 40.69 2x2s s TYR 63 CO 0.02 0.06 0.66 -0.51 -1.57 0.00 0.00 175.55 174.20 2x2s s LEU 64 N -1.70 4.23 -0.34 -1.29 1.43 0.25 -0.92 118.68 120.33 2x2s s LEU 64 Ca -0.02 1.22 0.04 0.00 -1.03 0.00 0.00 54.13 54.34 2x2s s LEU 64 Cb -0.10 -3.68 0.10 0.00 0.03 0.00 0.00 46.19 42.54 2x2s s LEU 64 CO 0.02 -0.04 0.05 -0.63 0.23 0.00 0.00 176.35 175.98 2x2s s ILE 65 N -1.70 2.30 -0.22 -0.59 1.01 -1.26 -1.12 121.20 119.62 2x2s s ILE 65 Ca 0.46 -2.33 -0.08 0.00 0.00 0.00 0.00 60.65 58.69 2x2s s ILE 65 Cb -0.13 -2.70 -0.04 0.00 0.01 0.00 0.00 42.46 39.60 2x2s s ILE 65 CO 0.19 -0.60 0.09 -0.63 0.00 0.00 0.00 174.94 174.00 2x2s s ILE 66 N 0.91 4.73 0.14 2.92 1.01 0.44 -0.87 121.20 130.48 2x2s s ILE 66 Ca 0.11 -0.04 -0.31 0.00 0.00 0.00 0.00 60.65 60.40 2x2s s ILE 66 Cb -0.19 -3.18 -0.10 0.00 0.01 0.00 0.00 42.46 39.00 2x2s s ILE 66 CO -0.08 0.38 1.58 0.21 0.00 0.00 0.00 174.94 177.03 2x2s s ASN 67 N 1.07 6.59 0.22 3.58 3.84 0.03 -0.00 114.94 130.28 2x2s s ASN 67 Ca 0.05 2.58 -0.05 0.00 0.21 0.00 0.00 52.86 55.65 2x2s s ASN 67 Cb -0.14 -2.59 0.21 0.00 -0.55 0.00 0.00 41.25 38.19 2x2s s ASN 67 CO 0.04 -0.83 1.69 0.58 -2.79 0.00 0.00 177.10 175.78 2x2s h VAL 68 N 4.19 1.26 -0.06 -5.21 2.07 -1.21 -0.31 116.25 116.98 2x2s h VAL 68 Ca -0.43 -1.13 -0.02 0.00 0.82 0.00 0.00 66.70 65.94 2x2s h VAL 68 Cb 1.20 0.92 -0.00 0.00 -1.52 0.00 0.00 31.29 31.89 2x2s h VAL 68 CO 0.92 0.40 -0.06 -0.74 0.02 0.00 0.00 177.57 178.11 2x2s h HIS 69 N 0.81 0.18 0.00 1.57 -0.00 -1.71 -3.38 115.15 112.62 2x2s h HIS 69 Ca 0.14 -0.05 -0.14 0.00 -0.00 0.00 0.00 60.37 60.33 2x2s h HIS 69 Cb 0.55 -0.04 -0.02 0.00 -0.00 0.00 0.00 27.41 27.90 2x2s h HIS 69 CO 0.03 0.58 -1.82 -1.13 -0.00 0.00 0.00 177.93 175.59 2x2s n SER 70 N -4.74 0.33 0.00 3.26 3.41 -1.22 -4.98 113.62 109.68 2x2s n SER 70 Ca -0.07 0.14 0.00 0.00 -0.26 0.00 0.00 58.87 58.68 2x2s n SER 70 Cb 0.29 1.08 0.00 0.00 -0.26 0.00 0.00 64.21 65.32 2x2s n SER 70 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2x2s n GLY 71 N 1.41 0.65 3.88 5.00 0.00 -0.13 -5.03 105.19 110.97 2x2s n GLY 71 Ca -0.12 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.60 2x2s n GLY 71 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2x2s s TYR 72 N -2.81 3.49 -0.13 1.61 2.02 -1.26 -4.70 117.35 115.56 2x2s s TYR 72 Ca 0.00 1.01 -0.13 0.00 -0.37 0.00 0.00 57.07 57.58 2x2s s TYR 72 Cb 0.00 -2.42 -0.05 0.00 -0.40 0.00 0.00 41.96 39.09 2x2s s TYR 72 CO 0.00 -0.14 0.28 -0.06 -1.57 0.00 0.00 175.55 174.06 2x2s s PHE 73 N -2.44 3.52 0.07 2.71 0.08 -1.25 -0.79 117.98 119.87 2x2s s PHE 73 Ca 0.51 0.63 -0.31 0.00 0.12 0.00 0.00 56.93 57.88 2x2s s PHE 73 Cb -0.10 -2.27 -0.10 0.00 -0.57 0.00 0.00 43.02 39.98 2x2s s PHE 73 CO 0.34 0.37 1.93 -0.11 -0.10 0.00 0.00 175.22 177.65 2x2s n LEU 74 N 3.07 4.12 -3.96 -0.37 7.94 -0.05 -4.00 117.00 123.76 2x2s n LEU 74 Ca -0.14 0.93 -0.16 0.00 -1.11 0.00 0.00 56.01 55.53 2x2s n LEU 74 Cb 0.52 -1.53 -0.15 0.00 0.53 0.00 0.00 43.42 42.80 2x2s n LEU 74 CO 0.38 0.19 -0.41 -0.89 -1.11 0.00 0.00 177.39 175.56 2x2s s THR 75 N 3.84 0.46 0.01 1.96 2.01 0.07 -4.57 115.64 119.41 2x2s s THR 75 Ca 0.87 -0.24 -0.10 0.00 0.31 0.00 0.00 61.69 62.53 2x2s s THR 75 Cb -0.45 -0.39 -0.05 0.00 0.01 0.00 0.00 72.50 71.61 2x2s s THR 75 CO 0.41 0.13 0.33 0.00 -0.69 0.00 0.00 174.62 174.79 2x2s s ALA 76 N -0.08 3.78 -0.12 7.40 0.00 -0.76 -1.97 121.76 130.01 2x2s s ALA 76 Ca 0.01 -0.43 -0.04 0.00 0.00 0.00 0.00 51.96 51.50 2x2s s ALA 76 Cb -0.03 -2.20 -0.06 0.00 0.00 0.00 0.00 23.12 20.83 2x2s s ALA 76 CO -0.00 0.57 -0.14 0.25 0.00 0.00 0.00 175.76 176.44 2x2s n THR 77 N 1.39 0.66 -3.98 0.00 -2.24 -1.26 -4.78 114.28 104.06 2x2s n THR 77 Ca -0.12 -0.19 -0.09 0.00 -2.27 0.00 0.00 64.05 61.37 2x2s n THR 77 Cb 0.53 -1.46 -0.11 0.00 -2.10 0.00 0.00 70.33 67.18 2x2s n THR 77 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 2x2s s LYS 78 N -2.22 0.32 0.34 -0.78 1.02 -1.26 -5.08 119.74 112.07 2x2s s LYS 78 Ca -0.17 -0.62 -0.29 0.00 0.02 0.00 0.00 55.97 54.92 2x2s s LYS 78 Cb 0.06 0.09 -0.11 0.00 -0.52 0.00 0.00 37.83 37.35 2x2s s LYS 78 CO 0.23 -0.05 1.40 -2.00 -0.92 0.00 0.00 175.35 174.01 2x2s s GLU 79 N -1.48 4.25 -1.69 1.68 -6.30 -1.26 -2.21 118.70 111.69 2x2s s GLU 79 Ca -0.16 2.37 0.00 0.00 -2.50 0.00 0.00 54.97 54.68 2x2s s GLU 79 Cb -0.10 -3.04 0.00 0.00 0.00 0.00 0.00 34.13 31.00 2x2s s GLU 79 CO -0.01 -0.36 0.00 -1.71 0.02 0.00 0.00 175.26 173.20 2x2s n ASN 80 N 0.90 -5.34 -4.48 -1.70 5.15 0.26 -4.98 115.26 105.07 2x2s n ASN 80 Ca 0.01 0.10 -0.23 0.00 -0.60 0.00 0.00 54.58 53.86 2x2s n ASN 80 Cb 0.40 -4.42 -0.10 0.00 -0.53 0.00 0.00 39.78 35.13 2x2s n ASN 80 CO 0.00 0.00 0.00 -1.00 1.40 0.00 0.00 177.26 177.66 2x2s s HIS 81 N -2.87 2.16 0.54 1.20 3.76 -0.94 -4.95 115.29 114.19 2x2s s HIS 81 Ca 0.00 -0.61 -0.21 0.00 -0.15 0.00 0.00 55.06 54.09 2x2s s HIS 81 Cb 0.00 -1.24 -0.05 0.00 1.11 0.00 0.00 32.58 32.40 2x2s s HIS 81 CO 0.00 0.41 1.23 -1.50 -0.85 0.00 0.00 174.74 174.03 2x2s s ILE 82 N -2.84 2.67 0.36 0.60 2.07 -1.26 -1.89 121.20 120.91 2x2s s ILE 82 Ca 0.31 0.46 -0.01 0.00 -1.41 0.00 0.00 60.65 60.01 2x2s s ILE 82 Cb 0.03 -3.22 -0.03 0.00 0.13 0.00 0.00 42.46 39.37 2x2s s ILE 82 CO 0.14 -0.04 0.58 0.68 -1.91 0.00 0.00 174.94 174.39 2x2s s VAL 83 N -1.51 5.07 0.34 4.00 -7.23 -0.08 -4.52 120.40 116.46 2x2s s VAL 83 Ca 0.71 -0.33 -0.04 0.00 -1.81 0.00 0.00 61.98 60.51 2x2s s VAL 83 Cb -0.32 -3.85 0.02 0.00 0.56 0.00 0.00 36.38 32.79 2x2s s VAL 83 CO 0.37 -0.58 0.51 -1.54 -0.31 0.00 0.00 175.10 173.55 2x2s n SER 84 N -1.77 -1.45 -3.47 4.85 3.41 -0.83 -1.96 113.62 112.39 2x2s n SER 84 Ca -0.04 -2.72 -0.27 0.00 -0.26 0.00 0.00 58.87 55.59 2x2s n SER 84 Cb 0.56 2.62 -0.09 0.00 -0.26 0.00 0.00 64.21 67.04 2x2s n SER 84 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 2x2s n THR 85 N -0.53 1.68 -1.73 6.66 -2.24 0.03 -0.75 114.28 117.40 2x2s n THR 85 Ca -0.01 -4.93 -0.29 0.00 -2.27 0.00 0.00 64.05 56.55 2x2s n THR 85 Cb 0.55 -2.08 0.10 0.00 -2.10 0.00 0.00 70.33 66.81 2x2s n THR 85 CO 0.00 0.00 0.00 -2.16 -0.57 0.00 0.00 175.07 172.34 2x2s s PRO 86 N -2.04 1.74 -0.07 -0.78 0.04 -1.26 -0.65 135.00 131.99 2x2s s PRO 86 Ca 0.37 0.26 -0.30 0.00 0.04 0.00 0.00 61.00 61.37 2x2s s PRO 86 Cb 0.12 -1.91 -0.04 0.00 0.04 0.00 0.00 34.50 32.71 2x2s s PRO 86 CO -0.06 -1.78 1.35 -1.14 0.04 0.00 0.00 177.00 175.41 2x2s s GLN 87 N -5.40 4.27 0.01 4.56 0.74 -1.26 -3.91 119.66 118.67 2x2s s GLN 87 Ca 0.62 1.84 -0.23 0.00 0.05 0.00 0.00 55.36 57.64 2x2s s GLN 87 Cb -0.13 -3.68 0.05 0.00 1.10 0.00 0.00 33.01 30.35 2x2s s GLN 87 CO 0.51 -0.62 0.51 -1.50 -0.55 0.00 0.00 175.29 173.64 2x2s s ILE 88 N 2.89 0.03 0.36 -2.34 2.07 -1.26 -5.08 121.20 117.88 2x2s s ILE 88 Ca 0.61 -0.25 -0.28 0.00 -1.41 0.00 0.00 60.65 59.32 2x2s s ILE 88 Cb -0.27 -0.91 -0.10 0.00 0.13 0.00 0.00 42.46 41.31 2x2s s ILE 88 CO 0.22 -0.14 1.33 -0.55 -1.91 0.00 0.00 174.94 173.89 2x2s s SER 89 N -1.66 6.54 0.04 4.50 0.15 -1.26 -4.91 113.70 117.11 2x2s s SER 89 Ca -0.08 2.73 0.12 0.00 0.70 0.00 0.00 55.95 59.41 2x2s s SER 89 Cb -0.01 -2.65 0.52 0.00 -1.71 0.00 0.00 66.02 62.17 2x2s s SER 89 CO 0.02 -0.70 1.38 -0.81 1.20 0.00 0.00 173.24 174.34 2x2s n PRO 90 N 0.51 0.03 0.00 5.44 -0.04 -1.26 -1.77 135.00 137.90 2x2s n PRO 90 Ca 0.01 0.35 0.12 0.00 -0.04 0.00 0.00 63.50 63.94 2x2s n PRO 90 Cb 0.42 -1.56 0.16 0.00 -0.04 0.00 0.00 33.50 32.48 2x2s n PRO 90 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 2x2s n THR 91 N -1.61 0.00 -2.27 0.52 -2.24 -1.26 -4.89 114.28 102.53 2x2s n THR 91 Ca 0.02 -0.39 -0.43 0.00 -2.27 0.00 0.00 64.05 60.99 2x2s n THR 91 Cb 0.13 1.24 -0.02 0.00 -2.10 0.00 0.00 70.33 69.57 2x2s n THR 91 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2x2s s ASP 92 N -2.13 6.85 0.62 3.42 -1.08 -0.73 -4.90 116.67 118.72 2x2s s ASP 92 Ca 0.27 1.90 0.38 0.00 -0.52 0.00 0.00 52.55 54.59 2x2s s ASP 92 Cb 0.20 -2.54 2.04 0.00 -1.46 0.00 0.00 42.92 41.16 2x2s s ASP 92 CO 0.38 -0.81 2.26 1.55 0.52 0.00 0.00 175.17 179.06 2x2s h PRO 93 N 8.63 0.00 0.00 4.34 0.13 -1.90 -1.56 132.00 141.64 2x2s h PRO 93 Ca -0.32 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 2x2s h PRO 93 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 2x2s h PRO 93 CO 0.96 0.02 0.00 -1.13 -0.23 0.00 0.00 178.00 177.62 2x2s n SER 94 N -3.31 0.37 -1.15 1.44 3.41 -1.26 -1.66 113.62 111.46 2x2s n SER 94 Ca -0.02 0.59 0.11 0.00 -0.26 0.00 0.00 58.87 59.28 2x2s n SER 94 Cb 0.13 -0.67 0.25 0.00 -0.26 0.00 0.00 64.21 63.66 2x2s n SER 94 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2x2s n ALA 95 N -1.65 2.36 -2.57 7.33 0.00 -0.59 -1.82 120.51 123.57 2x2s n ALA 95 Ca 0.03 -1.16 -0.31 0.00 0.00 0.00 0.00 53.44 52.00 2x2s n ALA 95 Cb 0.22 -0.81 -0.11 0.00 0.00 0.00 0.00 19.45 18.76 2x2s n ALA 95 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2x2s s ARG 96 N -1.15 2.40 0.02 0.00 0.52 -0.66 -4.49 118.95 115.58 2x2s s ARG 96 Ca 0.40 -0.82 0.00 0.00 -0.52 0.00 0.00 55.73 54.80 2x2s s ARG 96 Cb 0.22 -2.41 -0.01 0.00 0.52 0.00 0.00 34.95 33.26 2x2s s ARG 96 CO 0.29 0.57 -0.03 -1.58 0.02 0.00 0.00 175.30 174.58 2x2s s TRP 97 N -1.02 0.23 0.09 -0.53 0.52 -0.10 -0.63 118.94 117.50 2x2s s TRP 97 Ca 0.17 -0.37 0.03 0.00 0.02 0.00 0.00 56.10 55.95 2x2s s TRP 97 Cb -0.11 -0.16 -0.04 0.00 -1.15 0.00 0.00 33.47 32.01 2x2s s TRP 97 CO 0.08 -0.12 0.12 0.95 0.02 0.00 0.00 176.95 178.00 2x2s s THR 98 N -1.01 4.73 -0.22 2.01 -4.23 0.51 -0.50 115.64 116.93 2x2s s THR 98 Ca -0.11 -0.72 0.01 0.00 -1.18 0.00 0.00 61.69 59.69 2x2s s THR 98 Cb -0.07 -3.31 0.05 0.00 1.34 0.00 0.00 72.50 70.52 2x2s s THR 98 CO -0.01 0.10 -0.08 -0.63 -0.54 0.00 0.00 174.62 173.46 2x2s s ILE 99 N -1.46 1.62 0.02 2.99 1.01 -1.26 -0.78 121.20 123.33 2x2s s ILE 99 Ca 0.31 -1.16 0.05 0.00 0.00 0.00 0.00 60.65 59.85 2x2s s ILE 99 Cb -0.12 -1.79 -0.02 0.00 0.01 0.00 0.00 42.46 40.54 2x2s s ILE 99 CO 0.24 0.02 -0.14 -0.54 0.00 0.00 0.00 174.94 174.51 2x2s s LYS 100 N 1.38 1.03 0.37 2.79 1.02 -0.73 -4.84 119.74 120.76 2x2s s LYS 100 Ca -0.04 -0.66 -0.28 0.00 0.02 0.00 0.00 55.97 55.01 2x2s s LYS 100 Cb -0.18 -1.03 -0.11 0.00 -0.52 0.00 0.00 37.83 35.99 2x2s s LYS 100 CO -0.07 0.27 1.38 -2.30 -0.92 0.00 0.00 175.35 173.71 2x2s n PRO 101 N 2.22 2.36 -0.11 -1.68 -0.02 -1.26 -0.81 135.00 135.70 2x2s n PRO 101 Ca -0.16 0.83 -0.13 0.00 -2.02 0.00 0.00 63.50 62.01 2x2s n PRO 101 Cb 0.55 -2.49 -0.03 0.00 -0.02 0.00 0.00 33.50 31.50 2x2s n PRO 101 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2x2s h ALA 102 N 2.67 0.50 -2.29 3.55 0.00 -0.95 -3.43 119.26 119.31 2x2s h ALA 102 Ca -0.48 -0.43 -0.36 0.00 0.00 0.00 0.00 54.91 53.64 2x2s h ALA 102 Cb 1.27 -0.11 -0.14 0.00 0.00 0.00 0.00 17.79 18.80 2x2s h ALA 102 CO 0.63 0.56 -0.62 0.95 0.00 0.00 0.00 179.25 180.77 2x2s s THR 103 N -4.39 0.65 -0.99 0.00 -4.23 -1.26 -4.99 115.64 100.42 2x2s s THR 103 Ca -0.12 -2.00 -0.17 0.00 -1.18 0.00 0.00 61.69 58.22 2x2s s THR 103 Cb 0.10 -2.59 0.15 0.00 1.34 0.00 0.00 72.50 71.49 2x2s s THR 103 CO 0.86 -0.06 1.19 0.42 -0.54 0.00 0.00 174.62 176.49 2x2s s THR 104 N -3.69 4.85 -0.50 3.99 -4.23 -1.26 -5.04 115.64 109.75 2x2s s THR 104 Ca 0.36 -1.88 0.08 0.00 -1.18 0.00 0.00 61.69 59.06 2x2s s THR 104 Cb 0.08 -4.80 0.34 0.00 1.34 0.00 0.00 72.50 69.45 2x2s s THR 104 CO 0.13 -1.51 0.85 -1.22 -0.54 0.00 0.00 174.62 172.32 2x2s n TYR 107 N 6.20 2.56 0.00 3.99 4.02 -1.26 -5.19 117.16 127.48 2x2s n TYR 107 Ca 0.27 -3.93 0.00 0.00 -0.01 0.00 0.00 57.90 54.22 2x2s n TYR 107 Cb 0.47 -0.47 0.00 0.00 -0.02 0.00 0.00 39.34 39.33 2x2s n TYR 107 CO 0.00 0.00 0.00 -0.85 -1.01 0.00 0.00 176.86 175.00 2x2s n GLU 108 N 0.05 0.00 -4.97 -0.72 0.28 -1.26 -4.39 120.64 109.63 2x2s n GLU 108 Ca 0.29 0.00 -0.32 0.00 -0.16 0.00 0.00 57.16 56.96 2x2s n GLU 108 Cb 0.49 -0.36 -0.15 0.00 1.43 0.00 0.00 31.44 32.85 2x2s n GLU 108 CO 0.00 0.00 0.00 0.08 -0.16 0.00 0.00 177.13 177.05 2x2s s VAL 109 N -1.81 2.69 0.12 3.84 1.01 -1.26 -4.55 120.40 120.45 2x2s s VAL 109 Ca 0.00 -0.82 0.06 0.00 0.00 0.00 0.00 61.98 61.22 2x2s s VAL 109 Cb 0.00 -2.07 -0.04 0.00 0.00 0.00 0.00 36.38 34.27 2x2s s VAL 109 CO 0.00 0.55 -0.14 -0.36 0.00 0.00 0.00 175.10 175.16 2x2s s PHE 110 N 0.02 1.40 0.14 5.22 0.08 0.04 -0.30 117.98 124.59 2x2s s PHE 110 Ca -0.06 -0.56 0.03 0.00 0.12 0.00 0.00 56.93 56.46 2x2s s PHE 110 Cb -0.15 -0.73 -0.04 0.00 -0.57 0.00 0.00 43.02 41.54 2x2s s PHE 110 CO 0.05 0.14 0.20 0.95 -0.10 0.00 0.00 175.22 176.46 2x2s s THR 111 N -2.21 4.89 -0.32 0.64 -4.23 0.01 0.00 115.64 114.43 2x2s s THR 111 Ca 0.09 -0.85 0.02 0.00 -1.18 0.00 0.00 61.69 59.77 2x2s s THR 111 Cb -0.04 -3.49 0.10 0.00 1.34 0.00 0.00 72.50 70.41 2x2s s THR 111 CO 0.03 -0.06 0.06 -0.63 -0.54 0.00 0.00 174.62 173.48 2x2s s ILE 112 N -1.70 1.63 -0.17 2.99 1.01 -1.26 -1.77 121.20 121.94 2x2s s ILE 112 Ca 0.33 -1.86 -0.04 0.00 0.00 0.00 0.00 60.65 59.07 2x2s s ILE 112 Cb -0.11 -2.19 -0.03 0.00 0.01 0.00 0.00 42.46 40.14 2x2s s ILE 112 CO 0.26 -0.59 -0.03 0.20 0.00 0.00 0.00 174.94 174.77 2x2s s ASN 113 N 1.24 4.80 0.44 3.58 0.01 0.04 -0.77 114.94 124.27 2x2s s ASN 113 Ca 0.09 -0.15 -0.24 0.00 -0.71 0.00 0.00 52.86 51.85 2x2s s ASN 113 Cb -0.18 -1.79 -0.08 0.00 0.41 0.00 0.00 41.25 39.61 2x2s s ASN 113 CO -0.15 0.15 1.23 0.21 -1.51 0.00 0.00 177.10 177.02 2x2s s ASN 114 N 0.50 6.21 0.44 -1.22 3.84 0.26 -0.36 114.94 124.62 2x2s s ASN 114 Ca -0.03 2.48 0.11 0.00 0.21 0.00 0.00 52.86 55.63 2x2s s ASN 114 Cb -0.14 -2.62 0.99 0.00 -0.55 0.00 0.00 41.25 38.92 2x2s s ASN 114 CO 0.03 -0.90 2.06 0.50 -2.79 0.00 0.00 177.10 175.99 2x2s h LYS 115 N 2.34 0.28 -6.40 0.43 3.64 -0.99 -3.35 116.57 112.52 2x2s h LYS 115 Ca -0.49 -0.03 -0.57 0.00 -1.27 0.00 0.00 60.65 58.29 2x2s h LYS 115 Cb 1.25 -0.06 -0.09 0.00 -0.41 0.00 0.00 32.23 32.93 2x2s h LYS 115 CO 0.61 0.24 0.88 0.08 -2.27 0.00 0.00 179.45 178.98 2x2s s VAL 116 N -5.17 4.11 0.33 2.00 1.01 -1.26 -4.90 120.40 116.52 2x2s s VAL 116 Ca -0.06 0.74 0.03 0.00 0.00 0.00 0.00 61.98 62.69 2x2s s VAL 116 Cb 0.17 -4.68 0.28 0.00 0.00 0.00 0.00 36.38 32.15 2x2s s VAL 116 CO 0.71 -1.29 1.94 0.28 0.00 0.00 0.00 175.10 176.74 2x2s h SER 117 N 9.49 0.80 0.20 3.32 0.02 -1.93 0.04 113.55 125.50 2x2s h SER 117 Ca -0.25 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.69 2x2s h SER 117 Cb 1.06 -0.17 -0.00 0.00 0.14 0.00 0.00 62.40 63.43 2x2s h SER 117 CO 1.16 0.52 -0.05 -0.33 -1.14 0.00 0.00 176.83 176.99 2x2s h GLU 118 N 0.91 0.00 0.00 3.45 3.07 -1.91 -2.54 114.58 117.56 2x2s h GLU 118 Ca 0.35 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.21 2x2s h GLU 118 Cb 0.20 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.11 2x2s h GLU 118 CO -0.12 0.05 -0.07 -0.07 -1.40 0.00 0.00 179.01 177.40 2x2s h LEU 119 N 0.00 0.00 0.00 1.33 3.38 -1.34 -3.42 115.31 115.26 2x2s h LEU 119 Ca -0.00 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.96 2x2s h LEU 119 Cb 0.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.92 2x2s h LEU 119 CO 0.01 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.15 2x2s n GLY 120 N 1.18 -0.03 3.25 0.83 0.00 -0.96 -3.12 105.19 106.35 2x2s n GLY 120 Ca 0.04 -1.13 -0.14 0.00 0.00 0.00 0.00 46.02 44.79 2x2s n GLY 120 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2x2s s GLN 121 N 0.00 1.10 0.18 1.61 -2.07 0.55 -0.57 119.66 120.46 2x2s s GLN 121 Ca 0.00 -1.50 -0.31 0.00 -1.82 0.00 0.00 55.36 51.73 2x2s s GLN 121 Cb 0.00 -0.50 -0.10 0.00 -1.09 0.00 0.00 33.01 31.32 2x2s s GLN 121 CO 0.00 -0.01 1.54 -0.51 -1.32 0.00 0.00 175.29 174.98 2x2s s LEU 122 N -3.18 4.37 -0.06 2.60 1.43 0.05 -1.10 118.68 122.78 2x2s s LEU 122 Ca 0.20 2.61 -0.04 0.00 -1.03 0.00 0.00 54.13 55.88 2x2s s LEU 122 Cb 0.04 -3.60 0.03 0.00 0.03 0.00 0.00 46.19 42.69 2x2s s LEU 122 CO 0.02 -0.80 0.15 -0.89 0.23 0.00 0.00 176.35 175.07 2x2s s THR 123 N 0.95 -0.03 -0.19 5.49 2.01 0.09 -4.43 115.64 119.54 2x2s s THR 123 Ca 0.68 0.11 -0.27 0.00 0.31 0.00 0.00 61.69 62.52 2x2s s THR 123 Cb -0.43 -0.24 -0.01 0.00 0.01 0.00 0.00 72.50 71.83 2x2s s THR 123 CO 0.33 0.04 0.91 -0.69 -0.69 0.00 0.00 174.62 174.52 2x2s s VAL 124 N 0.77 4.81 0.18 3.82 1.01 -0.29 0.00 120.40 130.70 2x2s s VAL 124 Ca -0.06 1.78 -0.33 0.00 0.00 0.00 0.00 61.98 63.37 2x2s s VAL 124 Cb -0.07 -4.20 -0.14 0.00 0.00 0.00 0.00 36.38 31.96 2x2s s VAL 124 CO -0.04 -0.04 1.49 1.17 0.00 0.00 0.00 175.10 177.68 2x2s n LYS 125 N 5.59 2.01 -2.23 2.72 4.81 -0.23 -2.60 118.16 128.23 2x2s n LYS 125 Ca 0.07 0.72 -0.20 0.00 -0.87 0.00 0.00 58.31 58.03 2x2s n LYS 125 Cb 0.48 -2.43 -0.03 0.00 0.02 0.00 0.00 35.03 33.07 2x2s n LYS 125 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 2x2s n ASP 126 N 2.87 -5.58 -2.77 3.14 8.00 -1.26 -2.18 116.55 118.77 2x2s n ASP 126 Ca 0.15 0.11 -0.19 0.00 0.71 0.00 0.00 54.79 55.57 2x2s n ASP 126 Cb 0.29 -4.71 0.01 0.00 -0.02 0.00 0.00 41.12 36.68 2x2s n ASP 126 CO 0.00 0.00 0.00 -1.22 -0.39 0.00 0.00 177.20 175.59 2x2s n TYR 127 N -3.59 -1.55 -2.10 1.24 4.01 -1.07 -4.90 117.16 109.21 2x2s n TYR 127 Ca -0.23 0.24 -0.41 0.00 -0.16 0.00 0.00 57.90 57.35 2x2s n TYR 127 Cb 0.67 -3.63 -0.02 0.00 -0.31 0.00 0.00 39.34 36.06 2x2s n TYR 127 CO 0.00 0.00 0.00 0.45 -0.46 0.00 0.00 176.86 176.85 2x2s s SER 128 N -2.36 6.75 -0.09 7.72 0.15 -0.92 -4.92 113.70 120.03 2x2s s SER 128 Ca 0.16 2.69 0.14 0.00 0.70 0.00 0.00 55.95 59.64 2x2s s SER 128 Cb -0.08 -2.65 0.43 0.00 -1.71 0.00 0.00 66.02 62.01 2x2s s SER 128 CO 0.20 -0.56 1.35 0.35 1.20 0.00 0.00 173.24 175.78 2x2s n THR 129 N 0.98 1.62 -4.30 6.45 -2.24 -1.26 -4.83 114.28 110.69 2x2s n THR 129 Ca 0.01 -1.40 -0.28 0.00 -2.27 0.00 0.00 64.05 60.11 2x2s n THR 129 Cb 0.42 0.15 -0.10 0.00 -2.10 0.00 0.00 70.33 68.69 2x2s n THR 129 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 2x2s s HIS 130 N -1.85 2.59 0.48 4.78 3.76 -1.26 -4.87 115.29 118.92 2x2s s HIS 130 Ca 0.33 -0.24 -0.23 0.00 -0.15 0.00 0.00 55.06 54.77 2x2s s HIS 130 Cb 0.23 -1.30 -0.08 0.00 1.11 0.00 0.00 32.58 32.54 2x2s s HIS 130 CO 0.13 0.47 1.21 0.45 -0.85 0.00 0.00 174.74 176.15 2x2s n SER 131 N 0.35 2.15 0.00 1.40 2.88 -1.26 -3.73 113.62 115.41 2x2s n SER 131 Ca -0.13 1.02 0.00 0.00 -1.33 0.00 0.00 58.87 58.43 2x2s n SER 131 Cb 0.54 -1.48 0.00 0.00 -0.75 0.00 0.00 64.21 62.52 2x2s n SER 131 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2x2s n GLY 132 N 0.92 0.77 3.77 0.46 0.00 0.78 -4.95 105.19 106.93 2x2s n GLY 132 Ca 0.09 -0.14 -0.40 0.00 0.00 0.00 0.00 46.02 45.57 2x2s n GLY 132 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2x2s s ALA 133 N -2.00 3.42 0.38 4.61 0.00 -1.24 -4.79 121.76 122.14 2x2s s ALA 133 Ca 0.00 0.40 -0.27 0.00 0.00 0.00 0.00 51.96 52.08 2x2s s ALA 133 Cb 0.00 -3.00 -0.10 0.00 0.00 0.00 0.00 23.12 20.02 2x2s s ALA 133 CO 0.00 0.26 1.38 -0.51 0.00 0.00 0.00 175.76 176.88 2x2s s ASP 134 N -1.04 6.39 -0.22 0.00 1.01 -1.26 -1.06 116.67 120.49 2x2s s ASP 134 Ca 0.37 2.82 -0.06 0.00 0.71 0.00 0.00 52.55 56.39 2x2s s ASP 134 Cb -0.23 -2.65 -0.03 0.00 1.01 0.00 0.00 42.92 41.02 2x2s s ASP 134 CO 0.27 -0.81 0.04 -0.69 0.21 0.00 0.00 175.17 174.18 2x2s s VAL 135 N -1.18 4.17 0.31 -1.27 1.01 -0.88 -1.06 120.40 121.51 2x2s s VAL 135 Ca 0.54 -0.23 0.07 0.00 0.00 0.00 0.00 61.98 62.36 2x2s s VAL 135 Cb -0.42 -2.92 -0.03 0.00 0.00 0.00 0.00 36.38 33.02 2x2s s VAL 135 CO 0.55 0.39 0.29 -0.76 0.00 0.00 0.00 175.10 175.57 2x2s s LEU 136 N 1.23 3.71 -0.35 3.92 1.43 0.10 -0.90 118.68 127.83 2x2s s LEU 136 Ca 0.04 -0.38 -0.10 0.00 -1.03 0.00 0.00 54.13 52.66 2x2s s LEU 136 Cb -0.15 -2.32 0.02 0.00 0.03 0.00 0.00 46.19 43.77 2x2s s LEU 136 CO 0.02 -0.27 0.18 -0.94 0.23 0.00 0.00 176.35 175.57 2x2s s SER 137 N -3.97 5.61 0.05 2.29 1.04 -0.79 -0.73 113.70 117.19 2x2s s SER 137 Ca 0.39 -0.86 0.01 0.00 0.48 0.00 0.00 55.95 55.97 2x2s s SER 137 Cb -0.07 -2.00 -0.03 0.00 0.10 0.00 0.00 66.02 64.03 2x2s s SER 137 CO 0.27 -0.32 -0.05 0.00 0.98 0.00 0.00 173.24 174.12 2x2s s ALA 138 N 1.55 0.51 0.42 5.32 0.00 -0.26 0.93 121.76 130.23 2x2s s ALA 138 Ca 0.02 -0.91 -0.26 0.00 0.00 0.00 0.00 51.96 50.82 2x2s s ALA 138 Cb -0.18 0.14 -0.10 0.00 0.00 0.00 0.00 23.12 22.98 2x2s s ALA 138 CO 0.06 -0.17 1.30 0.43 0.00 0.00 0.00 175.76 177.38 2x2s n SER 139 N 0.96 2.68 -4.74 0.00 7.64 -1.26 -0.33 113.62 118.57 2x2s n SER 139 Ca -0.19 1.12 -0.42 0.00 1.01 0.00 0.00 58.87 60.38 2x2s n SER 139 Cb 0.57 -1.51 -0.02 0.00 -1.01 0.00 0.00 64.21 62.24 2x2s n SER 139 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2x2s s ALA 140 N -1.19 3.80 0.00 -0.43 0.00 -1.26 -4.80 121.76 117.88 2x2s s ALA 140 Ca 0.61 1.56 0.00 0.00 0.00 0.00 0.00 51.96 54.13 2x2s s ALA 140 Cb -0.50 -3.66 0.00 0.00 0.00 0.00 0.00 23.12 18.96 2x2s s ALA 140 CO 0.58 -0.95 0.66 1.63 0.00 0.00 0.00 175.76 177.68 2x2s n LYS 141 N 2.75 1.14 -3.22 0.00 5.02 -1.26 -5.00 118.16 117.58 2x2s n LYS 141 Ca 0.10 -0.86 -0.23 0.00 -2.02 0.00 0.00 58.31 55.30 2x2s n LYS 141 Cb 0.37 -0.73 0.02 0.00 -0.02 0.00 0.00 35.03 34.67 2x2s n LYS 141 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2x2s n THR 142 N -0.20 -1.69 -3.67 -0.18 -2.24 -1.26 -4.99 114.28 100.05 2x2s n THR 142 Ca 0.00 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.50 2x2s n THR 142 Cb 0.35 -2.86 -0.03 0.00 -2.10 0.00 0.00 70.33 65.69 2x2s n THR 142 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2x2s s ALA 143 N -3.10 3.82 0.26 6.98 0.00 -1.26 -5.00 121.76 123.46 2x2s s ALA 143 Ca 0.37 -0.79 0.27 0.00 0.00 0.00 0.00 51.96 51.81 2x2s s ALA 143 Cb -0.18 -2.02 1.24 0.00 0.00 0.00 0.00 23.12 22.16 2x2s s ALA 143 CO 0.46 0.44 1.96 -0.44 0.00 0.00 0.00 175.76 178.18 2x2s h ASP 144 N 2.04 0.00 -0.01 0.00 3.32 -1.97 -1.64 116.42 118.16 2x2s h ASP 144 Ca -0.48 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.57 2x2s h ASP 144 Cb 1.19 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.74 2x2s h ASP 144 CO 0.68 0.15 0.00 -0.46 -1.72 0.00 0.00 179.24 177.89 2x2s n ASN 145 N -3.43 0.06 -0.41 6.45 6.94 -1.26 -2.90 115.26 120.71 2x2s n ASN 145 Ca -0.01 -1.70 0.06 0.00 -0.02 0.00 0.00 54.58 52.92 2x2s n ASN 145 Cb 0.33 -0.01 0.14 0.00 -2.36 0.00 0.00 39.78 37.88 2x2s n ASN 145 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 2x2s n GLN 146 N -0.62 2.54 -4.42 -3.83 6.02 -0.62 -1.14 117.38 115.32 2x2s n GLN 146 Ca 0.08 -2.25 -0.32 0.00 -0.01 0.00 0.00 57.00 54.50 2x2s n GLN 146 Cb 0.04 -1.41 -0.10 0.00 1.02 0.00 0.00 30.24 29.79 2x2s n GLN 146 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 2x2s s LYS 147 N -1.93 2.45 0.00 -1.09 1.02 -1.14 -4.43 119.74 114.61 2x2s s LYS 147 Ca 0.25 -0.80 -0.03 0.00 0.02 0.00 0.00 55.97 55.41 2x2s s LYS 147 Cb 0.19 -2.45 -0.01 0.00 -0.52 0.00 0.00 37.83 35.05 2x2s s LYS 147 CO 0.07 0.58 0.05 -1.58 -0.92 0.00 0.00 175.35 173.55 2x2s s TRP 148 N -1.04 0.09 0.08 3.18 0.52 0.10 -1.51 118.94 120.36 2x2s s TRP 148 Ca 0.18 -0.18 0.01 0.00 0.02 0.00 0.00 56.10 56.12 2x2s s TRP 148 Cb -0.11 -0.08 -0.04 0.00 -1.15 0.00 0.00 33.47 32.09 2x2s s TRP 148 CO 0.09 -0.16 0.23 0.71 0.02 0.00 0.00 176.95 177.84 2x2s s TYR 149 N -0.92 3.51 -0.21 -1.98 2.02 0.38 -0.78 117.35 119.37 2x2s s TYR 149 Ca -0.10 0.22 -0.01 0.00 -0.37 0.00 0.00 57.07 56.81 2x2s s TYR 149 Cb -0.06 -1.74 0.01 0.00 -0.40 0.00 0.00 41.96 39.77 2x2s s TYR 149 CO 0.00 0.57 -0.13 -0.06 -1.57 0.00 0.00 175.55 174.37 2x2s s PHE 150 N -1.56 2.90 -0.28 2.71 0.40 -1.26 -1.00 117.98 119.88 2x2s s PHE 150 Ca 0.35 -1.45 -0.04 0.00 -0.60 0.00 0.00 56.93 55.19 2x2s s PHE 150 Cb -0.13 -2.00 0.02 0.00 0.51 0.00 0.00 43.02 41.43 2x2s s PHE 150 CO 0.28 -0.72 0.03 0.34 0.70 0.00 0.00 175.22 175.85 2x2s s ASP 151 N 1.34 4.85 0.20 1.36 -1.08 -0.38 -0.63 116.67 122.34 2x2s s ASP 151 Ca 0.04 -0.87 -0.31 0.00 -0.52 0.00 0.00 52.55 50.88 2x2s s ASP 151 Cb -0.14 -1.79 -0.11 0.00 -1.46 0.00 0.00 42.92 39.42 2x2s s ASP 151 CO -0.08 -0.19 1.61 0.00 0.52 0.00 0.00 175.17 177.02 2x2s s ALA 152 N 1.40 3.82 0.00 3.66 0.00 -1.26 -0.75 121.76 128.63 2x2s s ALA 152 Ca 0.00 1.46 0.00 0.00 0.00 0.00 0.00 51.96 53.42 2x2s s ALA 152 Cb -0.18 -3.64 0.00 0.00 0.00 0.00 0.00 23.12 19.30 2x2s s ALA 152 CO -0.00 -0.84 0.00 1.63 0.00 0.00 0.00 175.76 176.55