#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cr3 s SER 2 N 0.00 3.21 0.78 1.61 0.01 -1.26 -4.95 113.70 113.10 2cr3 s SER 2 Ca 0.00 1.94 -0.15 0.00 1.31 0.00 0.00 55.95 59.05 2cr3 s SER 2 Cb 0.00 -2.48 0.02 0.00 0.21 0.00 0.00 66.02 63.77 2cr3 s SER 2 CO 0.00 -2.88 0.85 -0.24 0.41 0.00 0.00 173.24 171.38 2cr3 n SER 3 N -4.07 -0.14 0.00 2.44 2.88 -1.26 -4.93 113.62 108.54 2cr3 n SER 3 Ca 0.10 0.58 0.00 0.00 -1.33 0.00 0.00 58.87 58.21 2cr3 n SER 3 Cb 0.53 -1.36 0.00 0.00 -0.75 0.00 0.00 64.21 62.63 2cr3 n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr3 n GLY 4 N 1.12 3.35 0.02 0.46 0.00 -1.26 -4.96 105.19 103.93 2cr3 n GLY 4 Ca 0.12 -1.82 0.01 0.00 0.00 0.00 0.00 46.02 44.32 2cr3 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2cr3 n SER 5 N 0.00 1.56 -4.20 1.61 3.41 -1.26 -4.96 113.62 109.78 2cr3 n SER 5 Ca 0.00 -1.90 -0.39 0.00 -0.26 0.00 0.00 58.87 56.32 2cr3 n SER 5 Cb 0.00 -0.05 -0.10 0.00 -0.26 0.00 0.00 64.21 63.80 2cr3 n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 2cr3 s SER 6 N -0.97 5.52 0.00 4.04 1.04 -1.26 -4.85 113.70 117.22 2cr3 s SER 6 Ca 0.03 -1.81 0.00 0.00 0.48 0.00 0.00 55.95 54.65 2cr3 s SER 6 Cb 0.03 -1.94 0.00 0.00 0.10 0.00 0.00 66.02 64.21 2cr3 s SER 6 CO 0.00 -0.59 0.00 0.61 0.98 0.00 0.00 173.24 174.24 2cr3 n GLY 7 N 4.81 0.00 3.20 7.32 0.00 -1.26 -5.12 105.19 114.13 2cr3 n GLY 7 Ca -0.07 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.83 2cr3 n GLY 7 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2cr3 s VAL 8 N -1.85 0.03 -0.32 1.61 -7.23 -1.26 -5.14 120.40 106.24 2cr3 s VAL 8 Ca 0.00 -1.99 -0.09 0.00 -1.81 0.00 0.00 61.98 58.09 2cr3 s VAL 8 Cb 0.00 -2.43 0.01 0.00 0.56 0.00 0.00 36.38 34.52 2cr3 s VAL 8 CO 0.00 -0.07 0.14 -1.83 -0.31 0.00 0.00 175.10 173.03 2cr3 s GLU 9 N -4.14 3.09 -0.70 4.82 -1.05 -1.26 -5.04 118.70 114.42 2cr3 s GLU 9 Ca 0.37 -0.88 -0.10 0.00 -0.15 0.00 0.00 54.97 54.21 2cr3 s GLU 9 Cb 0.07 -3.55 0.18 0.00 -0.44 0.00 0.00 34.13 30.40 2cr3 s GLU 9 CO 0.10 -0.51 0.59 0.08 0.95 0.00 0.00 175.26 176.47 2cr3 s VAL 10 N 1.55 4.81 -0.08 1.83 1.01 -1.26 -3.44 120.40 124.82 2cr3 s VAL 10 Ca 0.03 -2.47 -0.29 0.00 0.00 0.00 0.00 61.98 59.25 2cr3 s VAL 10 Cb -0.18 -4.04 -0.07 0.00 0.00 0.00 0.00 36.38 32.09 2cr3 s VAL 10 CO 0.05 -0.94 2.02 -0.70 0.00 0.00 0.00 175.10 175.53 2cr3 s GLU 11 N 0.35 3.74 0.36 2.72 2.12 -0.84 -4.61 118.70 122.54 2cr3 s GLU 11 Ca 0.15 2.31 -0.16 0.00 0.36 0.00 0.00 54.97 57.63 2cr3 s GLU 11 Cb -0.17 -4.22 -0.09 0.00 0.26 0.00 0.00 34.13 29.91 2cr3 s GLU 11 CO -0.05 -1.40 0.79 0.45 -0.54 0.00 0.00 175.26 174.51 2cr3 s SER 12 N 5.79 6.78 0.09 -1.70 0.15 -1.26 0.85 113.70 124.41 2cr3 s SER 12 Ca 0.91 1.37 -0.05 0.00 0.70 0.00 0.00 55.95 58.87 2cr3 s SER 12 Cb -0.37 -2.41 -0.02 0.00 -1.71 0.00 0.00 66.02 61.51 2cr3 s SER 12 CO 0.38 -0.27 0.12 -0.36 1.20 0.00 0.00 173.24 174.31 2cr3 s PHE 13 N -2.08 0.40 -0.16 3.44 0.40 0.36 -4.85 117.98 115.50 2cr3 s PHE 13 Ca 0.56 -0.85 -0.07 0.00 -0.60 0.00 0.00 56.93 55.97 2cr3 s PHE 13 Cb -0.10 -0.22 0.06 0.00 0.51 0.00 0.00 43.02 43.28 2cr3 s PHE 13 CO 0.18 -0.52 0.36 -1.17 0.70 0.00 0.00 175.22 174.77 2cr3 s LEU 14 N -2.92 -0.14 0.00 -0.37 1.98 -1.26 -3.15 118.68 112.81 2cr3 s LEU 14 Ca 0.10 0.79 -0.01 0.00 -2.89 0.00 0.00 54.13 52.13 2cr3 s LEU 14 Cb 0.06 1.12 0.00 0.00 0.66 0.00 0.00 46.19 48.04 2cr3 s LEU 14 CO -0.07 -0.20 0.25 1.33 -1.89 0.00 0.00 176.35 175.76 2cr3 n VAL 15 N 4.67 0.00 -4.33 1.68 0.24 0.63 -4.95 118.33 116.26 2cr3 n VAL 15 Ca -0.18 -0.95 -0.17 0.00 -2.04 0.00 0.00 64.34 61.00 2cr3 n VAL 15 Cb 0.53 0.57 -0.10 0.00 -1.47 0.00 0.00 33.84 33.37 2cr3 n VAL 15 CO 0.00 0.00 0.00 -1.38 -2.14 0.00 0.00 176.83 173.31 2cr3 s HIS 16 N -3.82 1.57 -0.79 6.34 -3.43 -1.25 0.14 115.29 114.06 2cr3 s HIS 16 Ca 0.16 -1.17 -0.25 0.00 -0.80 0.00 0.00 55.06 52.99 2cr3 s HIS 16 Cb -0.00 -0.93 -0.04 0.00 -1.43 0.00 0.00 32.58 30.18 2cr3 s HIS 16 CO 0.11 -0.32 1.92 -1.25 -2.00 0.00 0.00 174.74 173.20 2cr3 s PRO 17 N -4.02 2.58 0.00 -0.38 0.04 -1.26 -2.30 135.00 129.66 2cr3 s PRO 17 Ca 0.38 0.07 0.00 0.00 0.04 0.00 0.00 61.00 61.49 2cr3 s PRO 17 Cb 0.08 -4.79 0.00 0.00 0.04 0.00 0.00 34.50 29.83 2cr3 s PRO 17 CO 0.14 -3.13 0.00 0.41 0.04 0.00 0.00 177.00 174.46 2cr3 n GLY 18 N 6.39 0.27 1.53 0.56 0.00 -0.36 -4.92 105.19 108.66 2cr3 n GLY 18 Ca 0.32 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.25 2cr3 n GLY 18 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2cr3 n ASP 19 N 0.00 0.42 -4.23 1.61 9.92 -0.97 -4.08 116.55 119.21 2cr3 n ASP 19 Ca 0.00 -1.39 -0.37 0.00 -0.53 0.00 0.00 54.79 52.50 2cr3 n ASP 19 Cb 0.00 -0.29 -0.12 0.00 -0.64 0.00 0.00 41.12 40.07 2cr3 n ASP 19 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 2cr3 s LEU 20 N 0.00 4.49 -0.69 0.64 2.96 -1.26 -0.80 118.68 124.02 2cr3 s LEU 20 Ca 0.27 -1.35 -0.27 0.00 -0.22 0.00 0.00 54.13 52.56 2cr3 s LEU 20 Cb -0.01 -1.85 0.03 0.00 0.50 0.00 0.00 46.19 44.86 2cr3 s LEU 20 CO 0.18 -0.38 1.24 -0.22 -1.32 0.00 0.00 176.35 175.86 2cr3 s LEU 21 N 1.34 3.28 -0.12 -0.68 2.96 -0.59 -4.87 118.68 119.99 2cr3 s LEU 21 Ca -0.00 -0.28 -0.02 0.00 -0.22 0.00 0.00 54.13 53.61 2cr3 s LEU 21 Cb -0.21 -2.76 -0.03 0.00 0.50 0.00 0.00 46.19 43.70 2cr3 s LEU 21 CO 0.01 -1.71 -0.05 -1.10 -1.32 0.00 0.00 176.35 172.18 2cr3 s GLN 22 N 5.45 3.32 0.23 1.98 -0.21 -1.26 -0.99 119.66 128.18 2cr3 s GLN 22 Ca 0.37 -0.52 0.05 0.00 0.02 0.00 0.00 55.36 55.28 2cr3 s GLN 22 Cb -0.08 -2.79 -0.05 0.00 1.00 0.00 0.00 33.01 31.08 2cr3 s GLN 22 CO 0.18 0.41 -0.06 -0.51 -2.12 0.00 0.00 175.29 173.19 2cr3 s LEU 23 N -0.11 2.40 0.00 2.90 1.43 -0.12 -4.96 118.68 120.23 2cr3 s LEU 23 Ca 0.02 -1.14 0.00 0.00 -1.03 0.00 0.00 54.13 51.98 2cr3 s LEU 23 Cb -0.13 -0.47 -0.00 0.00 0.03 0.00 0.00 46.19 45.61 2cr3 s LEU 23 CO 0.03 -0.37 -0.01 -0.60 0.23 0.00 0.00 176.35 175.63 2cr3 s ARG 24 N -3.76 0.08 -0.18 1.70 3.52 -1.26 -2.24 118.95 116.81 2cr3 s ARG 24 Ca 0.26 -0.09 -0.02 0.00 -0.13 0.00 0.00 55.73 55.75 2cr3 s ARG 24 Cb 0.03 -0.03 -0.01 0.00 -1.56 0.00 0.00 34.95 33.38 2cr3 s ARG 24 CO 0.08 0.01 -0.08 0.00 -0.81 0.00 0.00 175.30 174.50 2cr3 s ARG 26 N 0.96 3.56 0.45 0.00 0.52 -1.26 -4.92 118.95 118.25 2cr3 s ARG 26 Ca -0.01 1.54 0.08 0.00 -0.52 0.00 0.00 55.73 56.82 2cr3 s ARG 26 Cb -0.15 -4.12 0.01 0.00 0.52 0.00 0.00 34.95 31.21 2cr3 s ARG 26 CO -0.00 -1.59 0.54 -0.51 0.02 0.00 0.00 175.30 173.75 2cr3 s LEU 27 N 6.07 3.45 0.00 2.53 1.43 -1.26 -4.97 118.68 125.94 2cr3 s LEU 27 Ca 0.76 -0.62 0.01 0.00 -1.03 0.00 0.00 54.13 53.25 2cr3 s LEU 27 Cb -0.24 -2.26 -0.00 0.00 0.03 0.00 0.00 46.19 43.72 2cr3 s LEU 27 CO 0.32 -0.83 0.04 0.54 0.23 0.00 0.00 176.35 176.66 2cr3 n ARG 28 N -1.81 0.98 0.04 1.70 1.74 -1.26 -5.03 116.66 113.02 2cr3 n ARG 28 Ca 0.07 -2.26 0.13 0.00 -0.77 0.00 0.00 57.85 55.02 2cr3 n ARG 28 Cb 0.60 0.89 0.38 0.00 -1.02 0.00 0.00 32.46 33.31 2cr3 n ARG 28 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 2cr3 n ASP 29 N -1.44 0.48 -0.09 0.55 -0.08 -1.26 -3.78 116.55 110.93 2cr3 n ASP 29 Ca -0.09 0.26 -0.09 0.00 -1.51 0.00 0.00 54.79 53.36 2cr3 n ASP 29 Cb 0.40 -0.25 -0.14 0.00 2.34 0.00 0.00 41.12 43.47 2cr3 n ASP 29 CO 0.00 0.00 0.00 0.47 0.12 0.00 0.00 177.20 177.79 2cr3 n ASP 30 N -1.83 0.73 -3.26 1.67 9.92 -1.26 -5.01 116.55 117.50 2cr3 n ASP 30 Ca 0.05 -0.01 -0.33 0.00 -0.53 0.00 0.00 54.79 53.97 2cr3 n ASP 30 Cb 0.38 0.83 -0.01 0.00 -0.64 0.00 0.00 41.12 41.68 2cr3 n ASP 30 CO 0.00 0.00 0.00 0.52 0.13 0.00 0.00 177.20 177.85 2cr3 n VAL 31 N -2.71 0.87 0.00 2.53 0.31 -1.25 -4.57 118.33 113.52 2cr3 n VAL 31 Ca -0.30 -0.38 0.00 0.00 -0.01 0.00 0.00 64.34 63.65 2cr3 n VAL 31 Cb 1.07 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 34.00 2cr3 n VAL 31 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2cr3 n GLN 32 N 0.91 1.78 -4.18 5.55 1.13 0.09 -4.95 117.38 117.70 2cr3 n GLN 32 Ca 0.10 0.00 -0.17 0.00 -1.94 0.00 0.00 57.00 54.99 2cr3 n GLN 32 Cb 0.26 -0.96 -0.06 0.00 0.11 0.00 0.00 30.24 29.59 2cr3 n GLN 32 CO 0.00 0.00 0.00 0.45 -1.44 0.00 0.00 177.06 176.07 2cr3 s SER 33 N -3.38 1.37 -0.04 1.08 0.15 -1.15 -4.97 113.70 106.76 2cr3 s SER 33 Ca 0.00 -1.65 -0.05 0.00 0.70 0.00 0.00 55.95 54.95 2cr3 s SER 33 Cb 0.00 0.63 0.01 0.00 -1.71 0.00 0.00 66.02 64.95 2cr3 s SER 33 CO 0.00 -1.21 0.13 -0.63 1.20 0.00 0.00 173.24 172.73 2cr3 s ILE 34 N -3.15 0.02 -0.22 6.45 1.01 -1.26 -2.15 121.20 121.90 2cr3 s ILE 34 Ca 0.36 -0.16 0.01 0.00 0.00 0.00 0.00 60.65 60.86 2cr3 s ILE 34 Cb 0.01 -0.25 0.05 0.00 0.01 0.00 0.00 42.46 42.28 2cr3 s ILE 34 CO 0.25 -0.09 -0.08 0.21 0.00 0.00 0.00 174.94 175.24 2cr3 s ASN 35 N -0.24 3.63 -0.04 3.58 2.47 0.35 -4.92 114.94 119.76 2cr3 s ASN 35 Ca -0.03 -1.03 -0.23 0.00 0.42 0.00 0.00 52.86 51.99 2cr3 s ASN 35 Cb -0.02 -1.20 -0.04 0.00 -1.45 0.00 0.00 41.25 38.53 2cr3 s ASN 35 CO 0.00 -0.19 0.67 0.26 -3.72 0.00 0.00 177.10 174.13 2cr3 s TRP 36 N 1.39 3.61 0.22 0.43 0.52 -1.26 -0.10 118.94 123.76 2cr3 s TRP 36 Ca -0.04 1.25 0.04 0.00 0.02 0.00 0.00 56.10 57.37 2cr3 s TRP 36 Cb -0.18 -2.75 -0.05 0.00 -1.15 0.00 0.00 33.47 29.34 2cr3 s TRP 36 CO -0.07 0.17 -0.01 -0.51 0.02 0.00 0.00 176.95 176.55 2cr3 s LEU 37 N 0.48 2.22 -0.24 2.99 1.43 0.20 -0.28 118.68 125.48 2cr3 s LEU 37 Ca 0.36 -1.20 -0.05 0.00 -1.03 0.00 0.00 54.13 52.20 2cr3 s LEU 37 Cb -0.18 -0.28 0.12 0.00 0.03 0.00 0.00 46.19 45.88 2cr3 s LEU 37 CO 0.18 -0.50 0.45 -0.60 0.23 0.00 0.00 176.35 176.11 2cr3 s ARG 38 N -3.85 0.39 -1.90 1.70 3.52 0.19 -1.35 118.95 117.64 2cr3 s ARG 38 Ca 0.27 0.90 0.00 0.00 -0.13 0.00 0.00 55.73 56.78 2cr3 s ARG 38 Cb 0.05 0.14 0.00 0.00 -1.56 0.00 0.00 34.95 33.58 2cr3 s ARG 38 CO 0.08 -0.43 0.00 -3.47 -0.81 0.00 0.00 175.30 170.67 2cr3 n ASP 39 N 5.39 -5.55 -0.48 -2.12 -0.08 -0.67 -2.46 116.55 110.58 2cr3 n ASP 39 Ca -0.06 0.23 0.00 0.00 -1.51 0.00 0.00 54.79 53.44 2cr3 n ASP 39 Cb 0.50 -4.69 0.00 0.00 2.34 0.00 0.00 41.12 39.27 2cr3 n ASP 39 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 2cr3 n GLY 40 N -0.78 0.81 3.54 0.27 0.00 -1.26 -5.05 105.19 102.71 2cr3 n GLY 40 Ca -0.22 -0.45 -0.17 0.00 0.00 0.00 0.00 46.02 45.18 2cr3 n GLY 40 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cr3 s VAL 41 N -2.64 0.00 0.11 1.61 0.11 -1.03 -5.13 120.40 113.43 2cr3 s VAL 41 Ca 0.00 -0.01 -0.33 0.00 -2.93 0.00 0.00 61.98 58.72 2cr3 s VAL 41 Cb 0.00 -0.99 -0.12 0.00 -1.53 0.00 0.00 36.38 33.73 2cr3 s VAL 41 CO 0.00 -0.00 1.73 1.67 -3.33 0.00 0.00 175.10 175.16 2cr3 n GLN 42 N 1.25 2.41 -2.61 1.54 -0.06 -1.26 0.56 117.38 119.21 2cr3 n GLN 42 Ca -0.18 0.87 -0.33 0.00 -2.00 0.00 0.00 57.00 55.37 2cr3 n GLN 42 Cb 0.57 -2.70 -0.05 0.00 -4.06 0.00 0.00 30.24 23.99 2cr3 n GLN 42 CO 0.00 0.00 0.00 -1.17 -0.20 0.00 0.00 177.06 175.69 2cr3 s LEU 43 N 2.06 3.80 0.13 1.69 2.96 0.61 -4.77 118.68 125.16 2cr3 s LEU 43 Ca 0.82 1.68 0.04 0.00 -0.22 0.00 0.00 54.13 56.45 2cr3 s LEU 43 Cb -0.61 -4.53 -0.04 0.00 0.50 0.00 0.00 46.19 41.51 2cr3 s LEU 43 CO 0.40 -0.52 -0.10 0.00 -1.32 0.00 0.00 176.35 174.80 2cr3 s ALA 44 N -2.32 1.33 0.28 5.97 0.00 -1.26 -4.90 121.76 120.85 2cr3 s ALA 44 Ca 0.62 -1.37 0.06 0.00 0.00 0.00 0.00 51.96 51.27 2cr3 s ALA 44 Cb -0.10 0.03 -0.03 0.00 0.00 0.00 0.00 23.12 23.02 2cr3 s ALA 44 CO 0.21 -0.06 0.32 -1.21 0.00 0.00 0.00 175.76 175.02 2cr3 s GLU 45 N -3.33 3.11 0.37 0.00 2.02 -1.26 -4.84 118.70 114.76 2cr3 s GLU 45 Ca 0.12 -0.98 -0.14 0.00 0.02 0.00 0.00 54.97 53.99 2cr3 s GLU 45 Cb 0.00 -2.71 0.06 0.00 0.10 0.00 0.00 34.13 31.58 2cr3 s GLU 45 CO 0.00 0.29 0.75 0.45 0.02 0.00 0.00 175.26 176.77 2cr3 n SER 46 N -1.38 -2.17 -0.49 -0.19 2.88 0.28 -4.90 113.62 107.63 2cr3 n SER 46 Ca -0.06 -2.51 0.41 0.00 -1.33 0.00 0.00 58.87 55.39 2cr3 n SER 46 Cb 0.58 3.62 0.69 0.00 -0.75 0.00 0.00 64.21 68.35 2cr3 n SER 46 CO 0.00 0.00 0.00 0.78 -1.23 0.00 0.00 175.04 174.59 2cr3 h ASN 47 N 1.87 0.18 0.00 -3.46 4.21 -2.00 -2.16 115.58 114.23 2cr3 h ASN 47 Ca -0.32 0.14 -0.21 0.00 1.21 0.00 0.00 56.30 57.12 2cr3 h ASN 47 Cb 1.17 0.14 -0.03 0.00 -1.12 0.00 0.00 38.32 38.48 2cr3 h ASN 47 CO 0.40 -0.23 -1.63 0.54 -1.29 0.00 0.00 177.43 175.22 2cr3 n ARG 48 N -4.65 0.55 -2.16 0.81 1.74 -1.26 -4.84 116.66 106.85 2cr3 n ARG 48 Ca 0.40 0.27 -0.40 0.00 -0.77 0.00 0.00 57.85 57.36 2cr3 n ARG 48 Cb 1.60 -1.49 -0.02 0.00 -1.02 0.00 0.00 32.46 31.53 2cr3 n ARG 48 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2cr3 s THR 49 N -2.66 2.82 -0.17 0.55 2.01 -0.81 -1.73 115.64 115.65 2cr3 s THR 49 Ca -0.32 0.79 -0.04 0.00 0.31 0.00 0.00 61.69 62.43 2cr3 s THR 49 Cb 0.09 -3.49 0.08 0.00 0.01 0.00 0.00 72.50 69.19 2cr3 s THR 49 CO 0.45 0.16 0.22 -0.60 -0.69 0.00 0.00 174.62 174.17 2cr3 s ARG 50 N -1.92 0.16 -0.48 4.92 6.06 0.63 -0.56 118.95 127.76 2cr3 s ARG 50 Ca 0.51 0.39 -0.14 0.00 -2.50 0.00 0.00 55.73 53.99 2cr3 s ARG 50 Cb -0.37 -0.78 0.09 0.00 0.06 0.00 0.00 34.95 33.95 2cr3 s ARG 50 CO 0.49 -0.52 0.39 0.42 -2.50 0.00 0.00 175.30 173.59 2cr3 s ILE 51 N 2.35 4.98 -0.66 4.11 1.01 -1.26 -0.05 121.20 131.67 2cr3 s ILE 51 Ca 0.05 -1.27 0.06 0.00 0.00 0.00 0.00 60.65 59.49 2cr3 s ILE 51 Cb -0.14 -4.05 0.35 0.00 0.01 0.00 0.00 42.46 38.62 2cr3 s ILE 51 CO -0.10 -0.65 1.05 0.35 0.00 0.00 0.00 174.94 175.59 2cr3 n THR 52 N 5.14 1.21 0.00 2.92 -2.24 0.39 -4.92 114.28 116.78 2cr3 n THR 52 Ca -0.12 -0.61 0.00 0.00 -2.27 0.00 0.00 64.05 61.05 2cr3 n THR 52 Cb 0.42 -0.42 0.00 0.00 -2.10 0.00 0.00 70.33 68.24 2cr3 n THR 52 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2cr3 n GLY 53 N 0.25 2.11 0.19 3.38 0.00 -1.26 -4.41 105.19 105.45 2cr3 n GLY 53 Ca 0.12 -0.64 0.02 0.00 0.00 0.00 0.00 46.02 45.52 2cr3 n GLY 53 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2cr3 n GLU 54 N 0.00 0.28 -3.81 1.61 0.28 -1.26 -4.77 120.64 112.97 2cr3 n GLU 54 Ca 0.00 -0.95 -0.20 0.00 -0.16 0.00 0.00 57.16 55.85 2cr3 n GLU 54 Cb 0.00 -1.09 -0.17 0.00 1.43 0.00 0.00 31.44 31.61 2cr3 n GLU 54 CO 0.00 0.00 0.00 -1.21 -0.16 0.00 0.00 177.13 175.76 2cr3 s GLU 55 N -0.49 0.33 0.08 3.44 2.02 -1.26 0.89 118.70 123.72 2cr3 s GLU 55 Ca 0.06 0.16 0.02 0.00 0.02 0.00 0.00 54.97 55.24 2cr3 s GLU 55 Cb 0.04 -0.69 -0.04 0.00 0.10 0.00 0.00 34.13 33.54 2cr3 s GLU 55 CO 0.06 -0.25 0.12 0.08 0.02 0.00 0.00 175.26 175.29 2cr3 s VAL 56 N 1.69 4.75 -0.14 2.63 1.01 -0.95 -0.47 120.40 128.92 2cr3 s VAL 56 Ca -0.00 -0.71 -0.05 0.00 0.00 0.00 0.00 61.98 61.22 2cr3 s VAL 56 Cb -0.13 -3.31 0.07 0.00 0.00 0.00 0.00 36.38 33.01 2cr3 s VAL 56 CO -0.03 0.10 0.30 -0.70 0.00 0.00 0.00 175.10 174.76 2cr3 s GLU 57 N -2.51 0.18 -0.29 2.72 2.12 0.93 -0.95 118.70 120.91 2cr3 s GLU 57 Ca 0.31 0.81 0.03 0.00 0.36 0.00 0.00 54.97 56.47 2cr3 s GLU 57 Cb -0.12 0.04 0.08 0.00 0.26 0.00 0.00 34.13 34.39 2cr3 s GLU 57 CO 0.24 -0.28 -0.02 0.08 -0.54 0.00 0.00 175.26 174.74 2cr3 s VAL 58 N 2.45 1.96 0.39 3.70 1.01 -0.16 0.23 120.40 129.99 2cr3 s VAL 58 Ca 0.01 -1.80 -0.25 0.00 0.00 0.00 0.00 61.98 59.93 2cr3 s VAL 58 Cb -0.12 -2.28 -0.09 0.00 0.00 0.00 0.00 36.38 33.90 2cr3 s VAL 58 CO -0.09 -0.31 1.17 -1.10 0.00 0.00 0.00 175.10 174.76 2cr3 s GLN 59 N 1.13 4.08 -1.45 2.72 -0.21 -0.71 -1.55 119.66 123.68 2cr3 s GLN 59 Ca 0.01 1.85 -0.10 0.00 0.02 0.00 0.00 55.36 57.14 2cr3 s GLN 59 Cb -0.19 -2.70 0.05 0.00 1.00 0.00 0.00 33.01 31.17 2cr3 s GLN 59 CO -0.08 -0.30 0.98 -3.47 -2.12 0.00 0.00 175.29 170.30 2cr3 n ASP 60 N 0.13 -4.39 -4.03 5.90 -0.08 -0.16 -4.73 116.55 109.19 2cr3 n ASP 60 Ca 0.04 -0.73 -0.37 0.00 -1.51 0.00 0.00 54.79 52.22 2cr3 n ASP 60 Cb 0.46 -4.19 0.05 0.00 2.34 0.00 0.00 41.12 39.77 2cr3 n ASP 60 CO 0.00 0.00 0.00 -1.54 0.12 0.00 0.00 177.20 175.78 2cr3 n SER 61 N -2.92 -4.72 -3.97 1.67 3.41 0.02 -3.99 113.62 103.11 2cr3 n SER 61 Ca -0.04 0.12 -0.08 0.00 -0.26 0.00 0.00 58.87 58.61 2cr3 n SER 61 Cb 0.56 -0.71 -0.08 0.00 -0.26 0.00 0.00 64.21 63.73 2cr3 n SER 61 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 2cr3 s VAL 62 N -2.03 0.15 -2.00 -3.33 -7.23 -1.26 -1.22 120.40 103.48 2cr3 s VAL 62 Ca 0.40 -1.47 0.10 0.00 -1.81 0.00 0.00 61.98 59.21 2cr3 s VAL 62 Cb -0.08 -1.53 0.29 0.00 0.56 0.00 0.00 36.38 35.61 2cr3 s VAL 62 CO 0.76 -0.69 1.05 -0.81 -0.31 0.00 0.00 175.10 175.11 2cr3 n PRO 63 N -0.04 0.49 -0.01 4.82 -0.04 -1.24 -1.93 135.00 137.05 2cr3 n PRO 63 Ca -0.13 0.00 0.09 0.00 -0.04 0.00 0.00 63.50 63.42 2cr3 n PRO 63 Cb 0.62 -1.33 -0.12 0.00 -0.04 0.00 0.00 33.50 32.63 2cr3 n PRO 63 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2cr3 n ALA 64 N -0.83 3.10 0.14 0.55 0.00 -1.26 -4.36 120.51 117.86 2cr3 n ALA 64 Ca 0.08 -0.43 0.11 0.00 0.00 0.00 0.00 53.44 53.20 2cr3 n ALA 64 Cb 0.04 -0.60 -0.01 0.00 0.00 0.00 0.00 19.45 18.87 2cr3 n ALA 64 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2cr3 n ASP 65 N -1.90 0.71 -4.30 0.00 9.92 -0.81 -4.96 116.55 115.22 2cr3 n ASP 65 Ca -0.01 0.24 -0.33 0.00 -0.53 0.00 0.00 54.79 54.15 2cr3 n ASP 65 Cb 0.40 0.67 0.14 0.00 -0.64 0.00 0.00 41.12 41.69 2cr3 n ASP 65 CO 0.00 0.00 0.00 -1.20 0.13 0.00 0.00 177.20 176.13 2cr3 n SER 66 N -2.54 -2.44 0.00 -2.24 7.64 -1.21 -4.94 113.62 107.88 2cr3 n SER 66 Ca -0.00 0.04 0.00 0.00 1.01 0.00 0.00 58.87 59.92 2cr3 n SER 66 Cb 0.54 -1.01 0.00 0.00 -1.01 0.00 0.00 64.21 62.73 2cr3 n SER 66 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cr3 n GLY 67 N 1.98 0.12 3.09 0.23 0.00 -1.21 -5.02 105.19 104.37 2cr3 n GLY 67 Ca 0.02 -1.41 -0.35 0.00 0.00 0.00 0.00 46.02 44.29 2cr3 n GLY 67 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2cr3 s LEU 68 N 0.00 5.10 0.29 0.99 2.96 -1.26 -1.34 118.68 125.42 2cr3 s LEU 68 Ca 0.00 -2.21 -0.28 0.00 -0.22 0.00 0.00 54.13 51.42 2cr3 s LEU 68 Cb 0.00 -1.78 -0.09 0.00 0.50 0.00 0.00 46.19 44.82 2cr3 s LEU 68 CO 0.00 -0.47 0.97 -0.31 -1.32 0.00 0.00 176.35 175.22 2cr3 s TYR 69 N 0.87 3.76 -0.09 5.38 1.51 -0.53 -1.67 117.35 126.58 2cr3 s TYR 69 Ca 0.10 1.82 -0.02 0.00 -1.01 0.00 0.00 57.07 57.96 2cr3 s TYR 69 Cb -0.22 -3.01 0.04 0.00 -0.11 0.00 0.00 41.96 38.66 2cr3 s TYR 69 CO -0.05 0.14 0.04 0.00 -1.11 0.00 0.00 175.55 174.58 2cr3 s ALA 70 N -1.39 0.53 -0.23 3.71 0.00 -0.46 0.30 121.76 124.21 2cr3 s ALA 70 Ca 0.46 -0.12 -0.10 0.00 0.00 0.00 0.00 51.96 52.20 2cr3 s ALA 70 Cb -0.24 -0.80 -0.05 0.00 0.00 0.00 0.00 23.12 22.03 2cr3 s ALA 70 CO 0.30 -0.68 0.16 0.00 0.00 0.00 0.00 175.76 175.54 2cr3 s VAL 72 N 0.97 2.60 -0.21 0.00 1.01 0.86 -1.12 120.40 124.52 2cr3 s VAL 72 Ca 0.08 -0.81 -0.11 0.00 0.00 0.00 0.00 61.98 61.14 2cr3 s VAL 72 Cb -0.13 -2.17 -0.05 0.00 0.00 0.00 0.00 36.38 34.03 2cr3 s VAL 72 CO 0.04 0.45 0.16 0.42 0.00 0.00 0.00 175.10 176.17 2cr3 s THR 73 N 1.35 5.38 -0.29 3.92 -4.23 -1.05 0.13 115.64 120.85 2cr3 s THR 73 Ca 0.04 0.24 -0.22 0.00 -1.18 0.00 0.00 61.69 60.57 2cr3 s THR 73 Cb -0.14 -3.50 -0.01 0.00 1.34 0.00 0.00 72.50 70.19 2cr3 s THR 73 CO -0.09 0.40 0.72 -0.55 -0.54 0.00 0.00 174.62 174.57 2cr3 s SER 74 N 0.59 6.61 0.13 3.99 0.15 -0.91 -2.96 113.70 121.29 2cr3 s SER 74 Ca 0.09 0.63 0.07 0.00 0.70 0.00 0.00 55.95 57.44 2cr3 s SER 74 Cb -0.12 -2.38 -0.04 0.00 -1.71 0.00 0.00 66.02 61.78 2cr3 s SER 74 CO 0.01 -0.53 -0.16 -0.94 1.20 0.00 0.00 173.24 172.81 2cr3 s SER 75 N 1.58 2.23 0.00 5.45 1.04 -0.66 -0.73 113.70 122.61 2cr3 s SER 75 Ca 0.30 -0.80 0.11 0.00 0.48 0.00 0.00 55.95 56.04 2cr3 s SER 75 Cb -0.15 -0.10 0.67 0.00 0.10 0.00 0.00 66.02 66.55 2cr3 s SER 75 CO 0.11 -0.09 1.11 -0.81 0.98 0.00 0.00 173.24 174.54 2cr3 n PRO 76 N 0.57 0.49 0.00 4.02 -0.04 -1.26 -1.82 135.00 136.96 2cr3 n PRO 76 Ca -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 2cr3 n PRO 76 Cb 0.56 -1.36 0.00 0.00 -0.04 0.00 0.00 33.50 32.66 2cr3 n PRO 76 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cr3 n SER 77 N -0.86 0.43 0.00 3.54 2.88 -1.26 -5.11 113.62 113.24 2cr3 n SER 77 Ca 0.08 -0.72 0.00 0.00 -1.33 0.00 0.00 58.87 56.91 2cr3 n SER 77 Cb 0.04 0.54 0.00 0.00 -0.75 0.00 0.00 64.21 64.03 2cr3 n SER 77 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr3 n GLY 78 N 0.54 -0.30 3.28 0.46 0.00 -0.75 -5.11 105.19 103.30 2cr3 n GLY 78 Ca 0.00 -0.74 0.02 0.00 0.00 0.00 0.00 46.02 45.30 2cr3 n GLY 78 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cr3 s SER 79 N -4.00 -1.28 0.64 1.61 1.04 -1.26 -1.66 113.70 108.79 2cr3 s SER 79 Ca 0.00 1.06 -0.06 0.00 0.48 0.00 0.00 55.95 57.43 2cr3 s SER 79 Cb 0.00 2.18 0.03 0.00 0.10 0.00 0.00 66.02 68.34 2cr3 s SER 79 CO 0.00 -0.25 0.95 -0.62 0.98 0.00 0.00 173.24 174.30 2cr3 s ASP 80 N 2.86 5.20 -0.12 7.02 2.15 -1.16 -4.91 116.67 127.73 2cr3 s ASP 80 Ca 0.13 0.55 -0.09 0.00 0.43 0.00 0.00 52.55 53.57 2cr3 s ASP 80 Cb -0.14 -1.38 0.04 0.00 -0.30 0.00 0.00 42.92 41.14 2cr3 s ASP 80 CO -0.20 -1.32 0.30 -0.89 -0.17 0.00 0.00 175.17 172.88 2cr3 s THR 81 N -3.10 -0.01 -0.11 1.71 2.01 -1.26 -2.52 115.64 112.36 2cr3 s THR 81 Ca 0.57 0.04 -0.01 0.00 0.31 0.00 0.00 61.69 62.60 2cr3 s THR 81 Cb -0.11 -0.43 0.03 0.00 0.01 0.00 0.00 72.50 72.00 2cr3 s THR 81 CO 0.45 0.02 -0.07 -0.89 -0.69 0.00 0.00 174.62 173.43 2cr3 s THR 82 N 0.49 0.97 0.32 -0.82 2.01 -0.28 -4.89 115.64 113.45 2cr3 s THR 82 Ca -0.03 -0.27 -0.04 0.00 0.31 0.00 0.00 61.69 61.67 2cr3 s THR 82 Cb -0.04 -1.01 -0.05 0.00 0.01 0.00 0.00 72.50 71.41 2cr3 s THR 82 CO -0.03 0.35 0.58 -0.31 -0.69 0.00 0.00 174.62 174.52 2cr3 s TYR 83 N 1.73 3.49 -0.23 4.92 1.51 -1.22 -0.89 117.35 126.65 2cr3 s TYR 83 Ca 0.05 0.60 -0.03 0.00 -1.01 0.00 0.00 57.07 56.68 2cr3 s TYR 83 Cb -0.13 -2.08 0.12 0.00 -0.11 0.00 0.00 41.96 39.76 2cr3 s TYR 83 CO -0.08 0.12 0.30 -0.06 -1.11 0.00 0.00 175.55 174.72 2cr3 s PHE 84 N -2.20 -0.56 -0.65 2.71 0.40 0.15 -1.99 117.98 115.85 2cr3 s PHE 84 Ca 0.43 0.45 -0.25 0.00 -0.60 0.00 0.00 56.93 56.96 2cr3 s PHE 84 Cb -0.10 -0.20 0.04 0.00 0.51 0.00 0.00 43.02 43.27 2cr3 s PHE 84 CO 0.33 -0.70 1.10 0.45 0.70 0.00 0.00 175.22 177.09 2cr3 s SER 85 N 2.43 6.25 0.15 1.36 0.15 0.25 -1.45 113.70 122.84 2cr3 s SER 85 Ca 0.10 -0.50 -0.00 0.00 0.70 0.00 0.00 55.95 56.25 2cr3 s SER 85 Cb -0.15 -2.49 -0.04 0.00 -1.71 0.00 0.00 66.02 61.63 2cr3 s SER 85 CO -0.16 -1.53 0.33 -0.69 1.20 0.00 0.00 173.24 172.39 2cr3 s VAL 86 N 4.71 5.27 -0.26 4.45 1.01 -0.45 0.14 120.40 135.26 2cr3 s VAL 86 Ca 0.31 -0.41 -0.01 0.00 0.00 0.00 0.00 61.98 61.87 2cr3 s VAL 86 Cb -0.12 -3.70 0.14 0.00 0.00 0.00 0.00 36.38 32.70 2cr3 s VAL 86 CO 0.16 -0.07 0.36 0.21 0.00 0.00 0.00 175.10 175.77 2cr3 s ASN 87 N -2.98 0.61 -0.29 3.32 2.47 -1.19 -3.30 114.94 113.58 2cr3 s ASN 87 Ca 0.37 -0.17 -0.11 0.00 0.42 0.00 0.00 52.86 53.36 2cr3 s ASN 87 Cb -0.11 0.96 -0.04 0.00 -1.45 0.00 0.00 41.25 40.60 2cr3 s ASN 87 CO 0.28 -0.33 0.21 -0.69 -3.72 0.00 0.00 177.10 172.84 2cr3 s VAL 88 N 2.50 5.30 -0.20 -5.21 1.01 -1.26 -0.27 120.40 122.27 2cr3 s VAL 88 Ca 0.11 0.14 -0.27 0.00 0.00 0.00 0.00 61.98 61.95 2cr3 s VAL 88 Cb -0.14 -3.56 0.09 0.00 0.00 0.00 0.00 36.38 32.76 2cr3 s VAL 88 CO -0.23 0.21 0.80 -0.55 0.00 0.00 0.00 175.10 175.32 2cr3 s SER 89 N 1.75 -0.63 0.23 3.32 0.15 0.12 -3.67 113.70 114.97 2cr3 s SER 89 Ca 0.07 1.05 0.16 0.00 0.70 0.00 0.00 55.95 57.93 2cr3 s SER 89 Cb -0.16 1.00 0.84 0.00 -1.71 0.00 0.00 66.02 66.00 2cr3 s SER 89 CO 0.11 -0.33 1.48 -0.90 1.20 0.00 0.00 173.24 174.79 2cr3 n ASP 90 N 1.95 0.40 -4.59 5.45 5.68 -1.26 -3.77 116.55 120.41 2cr3 n ASP 90 Ca -0.15 0.69 -0.43 0.00 -0.50 0.00 0.00 54.79 54.41 2cr3 n ASP 90 Cb 0.56 -0.74 -0.02 0.00 -1.14 0.00 0.00 41.12 39.78 2cr3 n ASP 90 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2cr3 s ALA 91 N -3.39 2.98 0.03 2.12 0.00 -1.26 -4.99 121.76 117.25 2cr3 s ALA 91 Ca -0.02 -0.37 0.00 0.00 0.00 0.00 0.00 51.96 51.58 2cr3 s ALA 91 Cb 0.05 -3.99 -0.02 0.00 0.00 0.00 0.00 23.12 19.15 2cr3 s ALA 91 CO 0.15 -2.56 -0.04 -0.51 0.00 0.00 0.00 175.76 172.80 2cr3 s LEU 92 N 5.52 2.29 0.00 0.00 1.43 -1.26 -4.96 118.68 121.70 2cr3 s LEU 92 Ca 0.57 -0.61 0.14 0.00 -1.03 0.00 0.00 54.13 53.20 2cr3 s LEU 92 Cb -0.12 0.08 0.64 0.00 0.03 0.00 0.00 46.19 46.83 2cr3 s LEU 92 CO 0.30 -0.35 1.44 -0.81 0.23 0.00 0.00 176.35 177.17 2cr3 n PRO 93 N 1.28 0.06 -4.08 1.29 -0.04 -1.26 -4.60 135.00 127.65 2cr3 n PRO 93 Ca -0.22 0.23 -0.35 0.00 -0.04 0.00 0.00 63.50 63.12 2cr3 n PRO 93 Cb 0.56 -1.50 -0.13 0.00 -0.04 0.00 0.00 33.50 32.39 2cr3 n PRO 93 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cr3 s SER 94 N -2.88 4.78 -0.43 3.54 0.15 -1.26 -5.04 113.70 112.56 2cr3 s SER 94 Ca 0.09 -0.21 0.05 0.00 0.70 0.00 0.00 55.95 56.57 2cr3 s SER 94 Cb 0.09 -1.82 0.18 0.00 -1.71 0.00 0.00 66.02 62.77 2cr3 s SER 94 CO 0.25 0.06 0.42 0.61 1.20 0.00 0.00 173.24 175.78 2cr3 n GLY 95 N 4.26 1.71 0.27 9.45 0.00 -1.26 -4.96 105.19 114.66 2cr3 n GLY 95 Ca -0.17 -1.02 0.16 0.00 0.00 0.00 0.00 46.02 44.99 2cr3 n GLY 95 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cr3 h PRO 96 N 5.39 0.00 -4.93 1.61 0.13 -2.00 -3.41 132.00 128.80 2cr3 h PRO 96 Ca 0.22 0.00 -0.64 0.00 -0.87 0.00 0.00 66.00 64.70 2cr3 h PRO 96 Cb 0.94 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 31.87 2cr3 h PRO 96 CO 0.32 0.06 -0.58 -1.54 -0.23 0.00 0.00 178.00 176.03 2cr3 s SER 97 N -5.81 5.54 -0.19 1.44 1.04 -1.26 -5.06 113.70 109.40 2cr3 s SER 97 Ca 0.00 -0.11 -0.29 0.00 0.48 0.00 0.00 55.95 56.03 2cr3 s SER 97 Cb 0.10 -2.01 0.13 0.00 0.10 0.00 0.00 66.02 64.34 2cr3 s SER 97 CO 0.56 -0.04 1.05 -0.55 0.98 0.00 0.00 173.24 175.24 2cr3 s SER 98 N 1.67 -0.34 0.00 7.02 0.15 -1.26 -5.23 113.70 115.71 2cr3 s SER 98 Ca 0.07 0.43 0.00 0.00 0.70 0.00 0.00 55.95 57.14 2cr3 s SER 98 Cb -0.15 0.35 0.00 0.00 -1.71 0.00 0.00 66.02 64.51 2cr3 s SER 98 CO 0.07 -0.27 0.00 0.61 1.20 0.00 0.00 173.24 174.85