#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu h SER 2 N 0.00 0.59 -3.25 -3.46 0.02 -2.13 -3.37 113.55 101.95 2kpu h SER 2 Ca 0.00 0.03 -0.62 0.00 -0.84 0.00 0.00 61.79 60.37 2kpu h SER 2 Cb 0.00 -0.08 -0.15 0.00 0.14 0.00 0.00 62.40 62.31 2kpu h SER 2 CO 0.00 0.37 -0.55 -1.10 -1.14 0.00 0.00 176.83 174.41 2kpu s GLN 3 N -6.08 3.93 -0.22 3.45 -0.21 -1.26 -5.08 119.66 114.19 2kpu s GLN 3 Ca -0.13 -0.32 -0.13 0.00 0.02 0.00 0.00 55.36 54.80 2kpu s GLN 3 Cb 0.17 -3.21 -0.04 0.00 1.00 0.00 0.00 33.01 30.92 2kpu s GLN 3 CO 0.77 0.32 0.29 0.95 -2.12 0.00 0.00 175.29 175.50 2kpu s THR 4 N 0.23 5.27 0.54 -0.19 -4.23 -1.26 -5.07 115.64 110.93 2kpu s THR 4 Ca 0.05 0.47 -0.17 0.00 -1.18 0.00 0.00 61.69 60.86 2kpu s THR 4 Cb -0.12 -3.63 -0.06 0.00 1.34 0.00 0.00 72.50 70.03 2kpu s THR 4 CO 0.00 0.29 1.02 -0.76 -0.54 0.00 0.00 174.62 174.63 2kpu s LEU 5 N 1.23 3.61 0.00 4.79 1.43 -1.26 -5.05 118.68 123.44 2kpu s LEU 5 Ca 0.14 1.73 -0.12 0.00 -1.03 0.00 0.00 54.13 54.86 2kpu s LEU 5 Cb -0.14 -4.53 -0.05 0.00 0.03 0.00 0.00 46.19 41.50 2kpu s LEU 5 CO 0.06 -0.86 0.35 -0.62 0.23 0.00 0.00 176.35 175.52 2kpu s ASP 6 N -2.75 6.68 0.22 2.29 -1.08 -1.26 -4.99 116.67 115.79 2kpu s ASP 6 Ca 0.62 0.82 0.01 0.00 -0.52 0.00 0.00 52.55 53.48 2kpu s ASP 6 Cb -0.13 -2.19 0.21 0.00 -1.46 0.00 0.00 42.92 39.34 2kpu s ASP 6 CO 0.31 0.30 1.55 0.03 0.52 0.00 0.00 175.17 177.88 2kpu h ARG 7 N 4.45 0.41 -2.34 4.34 3.08 -1.97 -3.40 114.38 118.95 2kpu h ARG 7 Ca -0.51 -0.25 -0.48 0.00 0.07 0.00 0.00 59.98 58.80 2kpu h ARG 7 Cb 1.21 0.03 -0.36 0.00 0.08 0.00 0.00 29.97 30.93 2kpu h ARG 7 CO 0.62 0.85 -0.77 0.16 -1.07 0.00 0.00 179.97 179.76 2kpu s ASP 8 N -6.90 2.28 0.56 7.04 1.47 -1.26 -3.94 116.67 115.92 2kpu s ASP 8 Ca -0.06 -1.75 -0.16 0.00 1.18 0.00 0.00 52.55 51.76 2kpu s ASP 8 Cb 0.12 0.03 -0.05 0.00 -0.34 0.00 0.00 42.92 42.67 2kpu s ASP 8 CO 0.82 -0.31 1.03 -2.16 0.68 0.00 0.00 175.17 175.22 2kpu s PRO 9 N 1.42 3.60 -0.25 2.11 0.04 -1.11 -4.70 135.00 136.11 2kpu s PRO 9 Ca 0.16 1.08 -0.11 0.00 0.04 0.00 0.00 61.00 62.17 2kpu s PRO 9 Cb -0.19 -2.08 -0.05 0.00 0.04 0.00 0.00 34.50 32.22 2kpu s PRO 9 CO -0.08 -0.57 0.17 0.99 0.04 0.00 0.00 177.00 177.55 2kpu s THR 10 N -2.56 5.31 0.23 1.26 2.01 -1.26 -1.16 115.64 119.46 2kpu s THR 10 Ca 0.61 0.16 0.05 0.00 0.31 0.00 0.00 61.69 62.83 2kpu s THR 10 Cb -0.13 -3.49 -0.03 0.00 0.01 0.00 0.00 72.50 68.86 2kpu s THR 10 CO 0.35 0.31 0.31 -0.76 -0.69 0.00 0.00 174.62 174.15 2kpu s LEU 11 N 1.30 4.21 -0.33 4.42 1.43 0.19 -4.93 118.68 124.96 2kpu s LEU 11 Ca 0.07 0.02 0.01 0.00 -1.03 0.00 0.00 54.13 53.20 2kpu s LEU 11 Cb -0.14 -2.75 0.10 0.00 0.03 0.00 0.00 46.19 43.43 2kpu s LEU 11 CO 0.07 -0.04 0.08 -0.89 0.23 0.00 0.00 176.35 175.80 2kpu s THR 12 N -1.96 1.54 -0.01 5.49 2.01 -1.26 -0.94 115.64 120.51 2kpu s THR 12 Ca 0.34 -1.89 -0.10 0.00 0.31 0.00 0.00 61.69 60.35 2kpu s THR 12 Cb -0.09 -2.15 -0.05 0.00 0.01 0.00 0.00 72.50 70.22 2kpu s THR 12 CO 0.28 -0.65 0.32 -0.76 -0.69 0.00 0.00 174.62 173.12 2kpu s LEU 13 N 1.23 4.41 0.30 4.42 1.43 -0.36 -4.82 118.68 125.29 2kpu s LEU 13 Ca 0.11 0.74 -0.29 0.00 -1.03 0.00 0.00 54.13 53.66 2kpu s LEU 13 Cb -0.18 -2.56 -0.09 0.00 0.03 0.00 0.00 46.19 43.38 2kpu s LEU 13 CO -0.16 0.30 1.10 -0.44 0.23 0.00 0.00 176.35 177.38 2kpu s SER 14 N -1.31 7.17 -0.21 2.29 0.01 -1.26 -0.00 113.70 120.38 2kpu s SER 14 Ca 0.24 2.26 -0.14 0.00 1.31 0.00 0.00 55.95 59.63 2kpu s SER 14 Cb -0.14 -2.62 -0.04 0.00 0.21 0.00 0.00 66.02 63.42 2kpu s SER 14 CO 0.13 -0.21 0.32 -0.22 0.41 0.00 0.00 173.24 173.66 2kpu s LEU 15 N -1.62 4.14 0.14 2.44 2.96 -0.88 -0.06 118.68 125.80 2kpu s LEU 15 Ca 0.46 0.37 0.10 0.00 -0.22 0.00 0.00 54.13 54.84 2kpu s LEU 15 Cb -0.31 -2.37 -0.04 0.00 0.50 0.00 0.00 46.19 43.97 2kpu s LEU 15 CO 0.40 -0.03 -0.23 0.27 -1.32 0.00 0.00 176.35 175.45 2kpu s ILE 16 N 1.22 2.00 0.08 6.68 -4.36 0.12 -4.74 121.20 122.20 2kpu s ILE 16 Ca 0.15 -1.77 -0.30 0.00 -0.26 0.00 0.00 60.65 58.47 2kpu s ILE 16 Cb -0.14 -1.84 -0.05 0.00 1.25 0.00 0.00 42.46 41.68 2kpu s ILE 16 CO 0.07 -0.08 1.00 0.00 0.24 0.00 0.00 174.94 176.17 2kpu s ALA 17 N -1.41 3.24 -0.01 2.27 0.00 -1.26 -1.76 121.76 122.83 2kpu s ALA 17 Ca 0.13 0.62 0.04 0.00 0.00 0.00 0.00 51.96 52.75 2kpu s ALA 17 Cb -0.09 -3.32 -0.01 0.00 0.00 0.00 0.00 23.12 19.70 2kpu s ALA 17 CO 0.06 -0.15 -0.13 0.21 0.00 0.00 0.00 175.76 175.75 2kpu s LYS 18 N 0.37 1.08 -2.12 0.00 2.20 -0.61 -4.74 119.74 115.92 2kpu s LYS 18 Ca 0.50 -0.49 0.00 0.00 -0.36 0.00 0.00 55.97 55.62 2kpu s LYS 18 Cb -0.24 -1.05 0.00 0.00 -1.51 0.00 0.00 37.83 35.04 2kpu s LYS 18 CO 0.30 0.29 0.00 0.09 -0.36 0.00 0.00 175.35 175.66 2kpu n ASN 19 N 2.73 -5.42 -4.64 1.43 3.02 -1.26 -1.83 115.26 109.29 2kpu n ASN 19 Ca -0.14 0.49 -0.43 0.00 -0.03 0.00 0.00 54.58 54.47 2kpu n ASN 19 Cb 0.55 -4.68 -0.02 0.00 -0.61 0.00 0.00 39.78 35.02 2kpu n ASN 19 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 2kpu s THR 20 N -2.75 4.49 1.25 3.41 2.01 -1.26 -3.58 115.64 119.21 2kpu s THR 20 Ca 0.00 1.72 -0.20 0.00 0.31 0.00 0.00 61.69 63.52 2kpu s THR 20 Cb 0.00 -4.40 0.30 0.00 0.01 0.00 0.00 72.50 68.41 2kpu s THR 20 CO 0.00 -0.47 1.08 -2.16 -0.69 0.00 0.00 174.62 172.37 2kpu s PRO 21 N 3.67 -1.58 0.10 4.92 0.04 -1.26 -4.98 135.00 135.91 2kpu s PRO 21 Ca 0.46 -0.03 0.11 0.00 0.04 0.00 0.00 61.00 61.58 2kpu s PRO 21 Cb -0.12 -1.55 -0.15 0.00 0.04 0.00 0.00 34.50 32.71 2kpu s PRO 21 CO 0.16 -3.95 1.09 0.00 0.04 0.00 0.00 177.00 174.33 2kpu h ALA 22 N -2.76 0.56 0.00 8.56 0.00 -1.98 -3.26 119.26 120.39 2kpu h ALA 22 Ca -0.45 -0.95 0.00 0.00 0.00 0.00 0.00 54.91 53.51 2kpu h ALA 22 Cb 1.30 0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.17 2kpu h ALA 22 CO 0.33 1.17 0.00 0.09 0.00 0.00 0.00 179.25 180.84 2kpu n ASN 23 N -3.18 0.02 -4.44 0.00 4.13 -1.26 -4.54 115.26 105.98 2kpu n ASN 23 Ca -0.05 0.50 -0.42 0.00 1.68 0.00 0.00 54.58 56.29 2kpu n ASN 23 Cb 0.91 -0.51 -0.10 0.00 -1.54 0.00 0.00 39.78 38.54 2kpu n ASN 23 CO 0.00 0.00 0.00 -0.94 0.28 0.00 0.00 177.26 176.60 2kpu s SER 24 N -3.04 6.03 -0.40 6.41 1.04 -1.23 -1.75 113.70 120.75 2kpu s SER 24 Ca 0.10 -0.91 -0.12 0.00 0.48 0.00 0.00 55.95 55.49 2kpu s SER 24 Cb 0.13 -2.13 0.04 0.00 0.10 0.00 0.00 66.02 64.16 2kpu s SER 24 CO 0.37 -0.43 0.26 -0.32 0.98 0.00 0.00 173.24 174.10 2kpu s MET 25 N 1.65 2.85 -0.51 4.02 1.75 -0.33 -4.84 119.30 123.91 2kpu s MET 25 Ca 0.04 -1.15 -0.29 0.00 -1.25 0.00 0.00 55.69 53.05 2kpu s MET 25 Cb -0.19 -3.86 0.02 0.00 2.84 0.00 0.00 34.83 33.64 2kpu s MET 25 CO 0.09 -0.79 1.26 0.42 -0.65 0.00 0.00 175.02 175.35 2kpu s ILE 26 N 1.58 4.02 -0.00 10.11 1.01 -1.26 0.62 121.20 137.28 2kpu s ILE 26 Ca 0.03 0.98 0.04 0.00 0.00 0.00 0.00 60.65 61.71 2kpu s ILE 26 Cb -0.20 -4.53 -0.25 0.00 0.01 0.00 0.00 42.46 37.49 2kpu s ILE 26 CO 0.07 -1.07 0.82 0.24 0.00 0.00 0.00 174.94 175.00 2kpu h MET 27 N 9.93 0.11 -6.39 2.79 2.86 -1.66 -3.44 114.93 119.14 2kpu h MET 27 Ca -0.25 -0.19 -0.57 0.00 -2.06 0.00 0.00 59.70 56.63 2kpu h MET 27 Cb 1.07 0.07 -0.04 0.00 0.06 0.00 0.00 31.60 32.76 2kpu h MET 27 CO 1.14 0.87 1.14 0.99 1.06 0.00 0.00 176.91 182.11 2kpu s THR 28 N -2.62 3.75 -0.09 2.22 2.01 -1.24 -4.94 115.64 114.72 2kpu s THR 28 Ca -0.07 0.79 -0.29 0.00 0.31 0.00 0.00 61.69 62.43 2kpu s THR 28 Cb 0.08 -3.93 -0.05 0.00 0.01 0.00 0.00 72.50 68.60 2kpu s THR 28 CO 0.83 -0.54 1.75 -0.54 -0.69 0.00 0.00 174.62 175.43 2kpu s LYS 29 N 5.04 3.99 -0.15 4.92 1.02 -1.26 -4.89 119.74 128.41 2kpu s LYS 29 Ca 0.69 2.12 -0.29 0.00 0.02 0.00 0.00 55.97 58.50 2kpu s LYS 29 Cb -0.19 -4.06 -0.05 0.00 -0.52 0.00 0.00 37.83 33.01 2kpu s LYS 29 CO 0.31 -1.08 1.94 -0.51 -0.92 0.00 0.00 175.35 175.09 2kpu s LEU 30 N 4.76 3.88 0.00 3.17 1.43 -1.26 -4.99 118.68 125.68 2kpu s LEU 30 Ca 0.78 2.01 0.00 0.00 -1.03 0.00 0.00 54.13 55.89 2kpu s LEU 30 Cb -0.33 -3.52 0.00 0.00 0.03 0.00 0.00 46.19 42.37 2kpu s LEU 30 CO 0.32 -1.46 0.00 -0.81 0.23 0.00 0.00 176.35 174.63 2kpu n PRO 31 N 8.04 1.26 -4.24 1.29 -0.04 -1.26 -4.71 135.00 135.34 2kpu n PRO 31 Ca 0.23 0.00 -0.29 0.00 -0.04 0.00 0.00 63.50 63.40 2kpu n PRO 31 Cb 0.44 0.00 -0.10 0.00 -0.04 0.00 0.00 33.50 33.80 2kpu n PRO 31 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2kpu s SER 32 N -1.00 4.35 0.21 3.54 0.01 -1.26 -2.06 113.70 117.49 2kpu s SER 32 Ca 0.00 -0.43 -0.04 0.00 1.31 0.00 0.00 55.95 56.79 2kpu s SER 32 Cb 0.00 -0.80 -0.05 0.00 0.21 0.00 0.00 66.02 65.37 2kpu s SER 32 CO 0.00 0.16 0.45 0.68 0.41 0.00 0.00 173.24 174.94 2kpu s VAL 33 N -1.30 5.11 -0.41 3.43 -7.23 1.00 -4.87 120.40 116.12 2kpu s VAL 33 Ca 0.22 -0.01 -0.05 0.00 -1.81 0.00 0.00 61.98 60.32 2kpu s VAL 33 Cb -0.11 -3.68 0.10 0.00 0.56 0.00 0.00 36.38 33.25 2kpu s VAL 33 CO 0.14 -0.13 0.23 -0.60 -0.31 0.00 0.00 175.10 174.42 2kpu s ARG 34 N -3.10 2.27 -0.08 4.82 3.52 0.88 -1.22 118.95 126.05 2kpu s ARG 34 Ca 0.42 -1.68 0.05 0.00 -0.13 0.00 0.00 55.73 54.39 2kpu s ARG 34 Cb -0.11 -3.66 -0.01 0.00 -1.56 0.00 0.00 34.95 29.61 2kpu s ARG 34 CO 0.27 -1.03 -0.24 0.14 -0.81 0.00 0.00 175.30 173.62 2kpu s VAL 35 N 1.26 2.04 -0.11 7.11 -7.23 -0.11 -3.00 120.40 120.37 2kpu s VAL 35 Ca 0.05 -1.04 -0.11 0.00 -1.81 0.00 0.00 61.98 59.07 2kpu s VAL 35 Cb -0.23 -1.75 -0.05 0.00 0.56 0.00 0.00 36.38 34.91 2kpu s VAL 35 CO -0.02 0.56 0.25 -0.75 -0.31 0.00 0.00 175.10 174.84 2kpu s LYS 36 N 0.08 3.88 -0.02 4.82 2.20 -1.10 0.52 119.74 130.11 2kpu s LYS 36 Ca -0.11 0.06 0.04 0.00 -0.36 0.00 0.00 55.97 55.61 2kpu s LYS 36 Cb -0.16 -3.29 -0.01 0.00 -1.51 0.00 0.00 37.83 32.86 2kpu s LYS 36 CO 0.06 0.55 -0.15 0.95 -0.36 0.00 0.00 175.35 176.40 2kpu s THR 37 N -0.46 1.23 -0.56 3.43 -4.23 -0.31 0.11 115.64 114.85 2kpu s THR 37 Ca 0.17 -0.64 -0.17 0.00 -1.18 0.00 0.00 61.69 59.86 2kpu s THR 37 Cb -0.13 -1.04 0.11 0.00 1.34 0.00 0.00 72.50 72.78 2kpu s THR 37 CO 0.06 0.35 0.60 -1.61 -0.54 0.00 0.00 174.62 173.48 2kpu s GLU 38 N -0.20 3.02 0.00 3.99 2.02 0.12 -2.74 118.70 124.90 2kpu s GLU 38 Ca 0.03 -1.50 0.00 0.00 0.02 0.00 0.00 54.97 53.52 2kpu s GLU 38 Cb -0.08 -4.28 0.00 0.00 0.10 0.00 0.00 34.13 29.88 2kpu s GLU 38 CO 0.00 -1.42 0.00 0.41 0.02 0.00 0.00 175.26 174.27 2kpu n GLY 39 N 5.26 3.89 3.86 -1.39 0.00 -1.25 -2.36 105.19 113.20 2kpu n GLY 39 Ca -0.12 -0.83 -0.34 0.00 0.00 0.00 0.00 46.02 44.74 2kpu n GLY 39 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kpu s TYR 40 N -2.00 3.51 -0.32 1.61 2.02 -1.26 -4.65 117.35 116.25 2kpu s TYR 40 Ca 0.00 1.01 -0.06 0.00 -0.37 0.00 0.00 57.07 57.64 2kpu s TYR 40 Cb 0.00 -2.35 0.03 0.00 -0.40 0.00 0.00 41.96 39.24 2kpu s TYR 40 CO 0.00 0.32 0.09 0.54 -1.57 0.00 0.00 175.55 174.94 2kpu s ASN 41 N -2.04 5.22 0.00 2.29 2.20 -1.26 -4.87 114.94 116.48 2kpu s ASN 41 Ca 0.44 -1.01 0.00 0.00 -0.94 0.00 0.00 52.86 51.34 2kpu s ASN 41 Cb -0.13 -1.86 0.00 0.00 -2.00 0.00 0.00 41.25 37.26 2kpu s ASN 41 CO 0.20 -0.28 0.01 -2.65 -2.94 0.00 0.00 177.10 171.43 2kpu n PRO 42 N 4.82 0.00 -0.17 3.55 -0.02 -1.26 -4.58 135.00 137.34 2kpu n PRO 42 Ca -0.13 0.32 0.09 0.00 -2.02 0.00 0.00 63.50 61.76 2kpu n PRO 42 Cb 0.46 -0.82 0.18 0.00 -0.02 0.00 0.00 33.50 33.29 2kpu n PRO 42 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 2kpu n SER 43 N -1.45 3.10 -4.69 2.55 3.41 -1.26 -4.96 113.62 110.32 2kpu n SER 43 Ca 0.00 -1.90 -0.41 0.00 -0.26 0.00 0.00 58.87 56.30 2kpu n SER 43 Cb 0.00 -0.23 -0.04 0.00 -0.26 0.00 0.00 64.21 63.68 2kpu n SER 43 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2kpu s ILE 44 N -1.19 4.92 0.17 -1.33 1.01 -1.26 -5.05 121.20 118.47 2kpu s ILE 44 Ca 0.31 1.66 0.09 0.00 0.00 0.00 0.00 60.65 62.70 2kpu s ILE 44 Cb 0.18 -4.14 -0.04 0.00 0.01 0.00 0.00 42.46 38.46 2kpu s ILE 44 CO 0.24 0.10 -0.12 0.20 0.00 0.00 0.00 174.94 175.37 2kpu s ASN 45 N 1.04 4.15 0.00 3.58 0.01 -1.26 -4.91 114.94 117.56 2kpu s ASN 45 Ca 0.40 -0.58 0.28 0.00 -0.71 0.00 0.00 52.86 52.25 2kpu s ASN 45 Cb -0.18 -0.67 1.00 0.00 0.41 0.00 0.00 41.25 41.81 2kpu s ASN 45 CO 0.16 0.12 1.76 1.33 -1.51 0.00 0.00 177.10 178.96 2kpu n VAL 46 N 0.22 0.00 1.17 1.60 0.24 -1.26 -1.79 118.33 118.51 2kpu n VAL 46 Ca -0.12 -0.00 0.12 0.00 -2.04 0.00 0.00 64.34 62.30 2kpu n VAL 46 Cb 0.55 -0.23 0.25 0.00 -1.47 0.00 0.00 33.84 32.94 2kpu n VAL 46 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 2kpu n ASN 47 N -1.47 1.38 -0.11 -1.34 3.02 -1.26 -4.09 115.26 111.39 2kpu n ASN 47 Ca 0.07 -1.12 -0.16 0.00 -0.03 0.00 0.00 54.58 53.34 2kpu n ASN 47 Cb 0.33 0.25 -0.13 0.00 -0.61 0.00 0.00 39.78 39.62 2kpu n ASN 47 CO 0.00 0.00 0.00 1.21 -2.62 0.00 0.00 177.26 175.85 2kpu n GLU 48 N -0.41 0.67 -3.25 3.52 2.13 -0.90 -4.93 120.64 117.47 2kpu n GLU 48 Ca 0.11 0.13 -0.36 0.00 0.66 0.00 0.00 57.16 57.70 2kpu n GLU 48 Cb 0.39 -1.55 -0.06 0.00 0.27 0.00 0.00 31.44 30.49 2kpu n GLU 48 CO 0.00 0.00 0.00 -0.51 -0.41 0.00 0.00 177.13 176.21 2kpu s LEU 49 N -6.32 4.35 0.09 4.31 1.43 -0.74 -5.00 118.68 116.79 2kpu s LEU 49 Ca -0.27 1.23 0.02 0.00 -1.03 0.00 0.00 54.13 54.07 2kpu s LEU 49 Cb 0.08 -3.39 -0.04 0.00 0.03 0.00 0.00 46.19 42.87 2kpu s LEU 49 CO 0.68 0.08 -0.07 -0.36 0.23 0.00 0.00 176.35 176.91 2kpu s PHE 50 N -1.48 0.84 -0.12 0.29 0.08 -1.26 -4.30 117.98 112.04 2kpu s PHE 50 Ca 0.40 -0.83 -0.03 0.00 0.12 0.00 0.00 56.93 56.58 2kpu s PHE 50 Cb -0.16 -0.49 -0.03 0.00 -0.57 0.00 0.00 43.02 41.77 2kpu s PHE 50 CO 0.20 -0.14 -0.00 0.00 -0.10 0.00 0.00 175.22 175.18 2kpu s ALA 51 N -3.16 3.21 0.11 5.36 0.00 0.91 -2.39 121.76 125.80 2kpu s ALA 51 Ca 0.07 -0.80 0.07 0.00 0.00 0.00 0.00 51.96 51.30 2kpu s ALA 51 Cb 0.02 -1.56 -0.04 0.00 0.00 0.00 0.00 23.12 21.54 2kpu s ALA 51 CO -0.04 0.42 -0.08 0.71 0.00 0.00 0.00 175.76 176.77 2kpu s TYR 52 N -0.34 2.78 -0.18 0.00 1.51 0.21 0.13 117.35 121.45 2kpu s TYR 52 Ca 0.07 -0.14 0.01 0.00 -1.01 0.00 0.00 57.07 56.00 2kpu s TYR 52 Cb -0.12 -1.44 0.03 0.00 -0.11 0.00 0.00 41.96 40.31 2kpu s TYR 52 CO 0.02 0.44 -0.16 0.14 -1.11 0.00 0.00 175.55 174.88 2kpu s VAL 53 N -1.25 1.85 -0.57 0.71 -7.23 -0.72 0.27 120.40 113.45 2kpu s VAL 53 Ca 0.22 -0.92 -0.26 0.00 -1.81 0.00 0.00 61.98 59.22 2kpu s VAL 53 Cb -0.11 -1.75 0.04 0.00 0.56 0.00 0.00 36.38 35.11 2kpu s VAL 53 CO 0.15 0.41 1.05 -0.62 -0.31 0.00 0.00 175.10 175.78 2kpu s ASP 54 N 1.35 6.37 -0.13 4.85 2.15 -1.26 -1.57 116.67 128.44 2kpu s ASP 54 Ca 0.03 -0.18 0.17 0.00 0.43 0.00 0.00 52.55 53.00 2kpu s ASP 54 Cb -0.14 -2.49 0.70 0.00 -0.30 0.00 0.00 42.92 40.69 2kpu s ASP 54 CO -0.11 -1.35 1.61 0.18 -0.17 0.00 0.00 175.17 175.33 2kpu n LEU 55 N 7.92 4.74 -4.55 -1.34 4.77 -0.76 -4.85 117.00 122.92 2kpu n LEU 55 Ca 0.04 -2.53 -0.36 0.00 -0.03 0.00 0.00 56.01 53.13 2kpu n LEU 55 Cb 0.48 -0.57 -0.03 0.00 -2.33 0.00 0.00 43.42 40.96 2kpu n LEU 55 CO 0.67 0.78 1.46 -0.55 -1.33 0.00 0.00 177.39 178.42 2kpu s SER 56 N -0.99 5.48 0.00 -1.43 0.15 -1.23 -2.64 113.70 113.04 2kpu s SER 56 Ca 0.50 -0.18 0.00 0.00 0.70 0.00 0.00 55.95 56.97 2kpu s SER 56 Cb 0.33 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 62.10 2kpu s SER 56 CO 0.22 -2.31 0.00 0.61 1.20 0.00 0.00 173.24 172.96 2kpu n GLY 57 N 6.02 0.55 3.84 9.45 0.00 -1.26 -5.13 105.19 118.66 2kpu n GLY 57 Ca 0.23 -0.14 -0.22 0.00 0.00 0.00 0.00 46.02 45.90 2kpu n GLY 57 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2kpu s SER 58 N -1.27 5.41 -0.08 1.61 1.04 -1.08 -5.13 113.70 114.20 2kpu s SER 58 Ca 0.00 -0.37 0.05 0.00 0.48 0.00 0.00 55.95 56.11 2kpu s SER 58 Cb 0.00 -1.20 -0.01 0.00 0.10 0.00 0.00 66.02 64.91 2kpu s SER 58 CO 0.00 -0.19 -0.24 -1.61 0.98 0.00 0.00 173.24 172.18 2kpu s GLU 59 N -3.91 2.73 0.56 4.02 8.01 -1.26 -5.12 118.70 123.73 2kpu s GLU 59 Ca 0.37 -0.87 -0.20 0.00 0.01 0.00 0.00 54.97 54.27 2kpu s GLU 59 Cb -0.07 -2.19 -0.05 0.00 -4.31 0.00 0.00 34.13 27.51 2kpu s GLU 59 CO 0.26 0.28 1.11 -2.30 0.01 0.00 0.00 175.26 174.62 2kpu n PRO 60 N 3.22 1.21 0.00 0.39 -0.02 -1.26 -4.75 135.00 133.79 2kpu n PRO 60 Ca -0.18 0.46 0.00 0.00 -2.02 0.00 0.00 63.50 61.75 2kpu n PRO 60 Cb 0.52 -2.29 0.00 0.00 -0.02 0.00 0.00 33.50 31.71 2kpu n PRO 60 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2kpu n GLY 61 N 1.09 -1.24 3.58 -1.23 0.00 0.95 -4.91 105.19 103.43 2kpu n GLY 61 Ca 0.12 -2.14 -0.43 0.00 0.00 0.00 0.00 46.02 43.57 2kpu n GLY 61 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kpu s GLU 62 N -0.10 3.67 0.02 1.61 2.02 -1.26 -0.34 118.70 124.31 2kpu s GLU 62 Ca 0.00 0.34 0.01 0.00 0.02 0.00 0.00 54.97 55.34 2kpu s GLU 62 Cb 0.00 -3.87 -0.01 0.00 0.10 0.00 0.00 34.13 30.35 2kpu s GLU 62 CO 0.00 -1.10 -0.05 -1.01 0.02 0.00 0.00 175.26 173.12 2kpu s HIS 63 N 3.62 0.45 -0.13 1.61 3.76 -0.04 -4.94 115.29 119.61 2kpu s HIS 63 Ca 0.37 -0.29 -0.25 0.00 -0.15 0.00 0.00 55.06 54.74 2kpu s HIS 63 Cb -0.11 -0.28 -0.02 0.00 1.11 0.00 0.00 32.58 33.28 2kpu s HIS 63 CO 0.23 -0.06 0.78 -0.51 -0.85 0.00 0.00 174.74 174.33 2kpu s ASP 64 N -0.85 6.96 0.15 1.40 1.01 -1.26 -0.14 116.67 123.94 2kpu s ASP 64 Ca -0.05 1.17 0.10 0.00 0.71 0.00 0.00 52.55 54.48 2kpu s ASP 64 Cb -0.06 -2.44 -0.04 0.00 1.01 0.00 0.00 42.92 41.39 2kpu s ASP 64 CO -0.00 -0.30 -0.24 -0.31 0.21 0.00 0.00 175.17 174.53 2kpu s TYR 65 N 1.69 2.13 0.11 4.23 2.02 0.79 -4.91 117.35 123.41 2kpu s TYR 65 Ca 0.38 -0.39 -0.16 0.00 -0.37 0.00 0.00 57.07 56.52 2kpu s TYR 65 Cb -0.17 -1.12 -0.07 0.00 -0.40 0.00 0.00 41.96 40.21 2kpu s TYR 65 CO 0.15 0.35 0.55 -2.00 -1.57 0.00 0.00 175.55 173.02 2kpu s GLU 66 N -2.28 4.05 -0.20 -0.62 2.12 -1.26 -0.30 118.70 120.20 2kpu s GLU 66 Ca 0.14 0.57 -0.26 0.00 0.36 0.00 0.00 54.97 55.78 2kpu s GLU 66 Cb -0.09 -3.06 -0.01 0.00 0.26 0.00 0.00 34.13 31.23 2kpu s GLU 66 CO 0.07 0.55 0.90 0.08 -0.54 0.00 0.00 175.26 176.31 2kpu s VAL 67 N -1.31 4.81 -0.38 3.70 1.01 0.77 -4.49 120.40 124.50 2kpu s VAL 67 Ca 0.34 1.74 -0.17 0.00 0.00 0.00 0.00 61.98 63.88 2kpu s VAL 67 Cb -0.17 -4.19 0.01 0.00 0.00 0.00 0.00 36.38 32.03 2kpu s VAL 67 CO 0.19 -0.06 0.46 -0.75 0.00 0.00 0.00 175.10 174.94 2kpu s LYS 68 N 2.61 3.38 -0.16 2.72 2.20 0.14 -4.93 119.74 125.69 2kpu s LYS 68 Ca 0.39 -0.46 -0.18 0.00 -0.36 0.00 0.00 55.97 55.36 2kpu s LYS 68 Cb -0.16 -3.88 -0.04 0.00 -1.51 0.00 0.00 37.83 32.24 2kpu s LYS 68 CO 0.10 -0.73 0.47 0.08 -0.36 0.00 0.00 175.35 174.90 2kpu s VAL 69 N 2.26 5.17 -0.07 4.02 1.01 -1.26 0.63 120.40 132.16 2kpu s VAL 69 Ca 0.15 0.88 -0.30 0.00 0.00 0.00 0.00 61.98 62.71 2kpu s VAL 69 Cb -0.16 -3.80 -0.04 0.00 0.00 0.00 0.00 36.38 32.38 2kpu s VAL 69 CO 0.14 0.26 1.37 -0.70 0.00 0.00 0.00 175.10 176.17 2kpu s GLU 70 N 1.10 4.26 0.07 2.72 2.12 -1.01 -4.94 118.70 123.02 2kpu s GLU 70 Ca 0.23 1.86 -0.34 0.00 0.36 0.00 0.00 54.97 57.09 2kpu s GLU 70 Cb -0.15 -3.69 -0.13 0.00 0.26 0.00 0.00 34.13 30.42 2kpu s GLU 70 CO 0.09 -0.63 1.73 -2.30 -0.54 0.00 0.00 175.26 173.61 2kpu n PRO 71 N 5.98 2.27 -3.03 4.30 -0.02 -1.26 -4.82 135.00 138.42 2kpu n PRO 71 Ca 0.14 0.82 -0.41 0.00 -2.02 0.00 0.00 63.50 62.03 2kpu n PRO 71 Cb 0.44 -2.64 -0.06 0.00 -0.02 0.00 0.00 33.50 31.22 2kpu n PRO 71 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 2kpu s ILE 72 N 2.35 4.86 0.26 4.25 1.01 -1.26 -5.04 121.20 127.64 2kpu s ILE 72 Ca 0.84 1.00 -0.29 0.00 0.00 0.00 0.00 60.65 62.20 2kpu s ILE 72 Cb -0.65 -4.08 -0.10 0.00 0.01 0.00 0.00 42.46 37.65 2kpu s ILE 72 CO 0.43 -0.21 1.29 -2.16 0.00 0.00 0.00 174.94 174.29 2kpu s PRO 73 N 2.79 4.40 0.00 2.79 0.04 -1.26 -3.26 135.00 140.49 2kpu s PRO 73 Ca 0.29 2.10 0.00 0.00 0.04 0.00 0.00 61.00 63.43 2kpu s PRO 73 Cb -0.14 -3.14 0.00 0.00 0.04 0.00 0.00 34.50 31.25 2kpu s PRO 73 CO 0.12 -0.18 0.00 0.09 0.04 0.00 0.00 177.00 177.07 2kpu n ASN 74 N 1.73 -1.90 -4.01 6.66 4.13 -1.26 -4.95 115.26 115.66 2kpu n ASN 74 Ca 0.03 0.00 -0.20 0.00 1.68 0.00 0.00 54.58 56.09 2kpu n ASN 74 Cb 0.42 -1.42 -0.15 0.00 -1.54 0.00 0.00 39.78 37.09 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 2kpu s ILE 75 N -2.18 0.80 -0.21 2.41 1.01 -1.20 -4.80 121.20 117.03 2kpu s ILE 75 Ca 0.00 -0.38 -0.20 0.00 0.00 0.00 0.00 60.65 60.08 2kpu s ILE 75 Cb 0.00 -0.71 -0.03 0.00 0.01 0.00 0.00 42.46 41.73 2kpu s ILE 75 CO 0.00 0.25 0.58 -0.75 0.00 0.00 0.00 174.94 175.02 2kpu s LYS 76 N 0.15 4.19 0.22 2.79 2.20 -0.99 -4.64 119.74 123.67 2kpu s LYS 76 Ca -0.03 0.51 -0.30 0.00 -0.36 0.00 0.00 55.97 55.80 2kpu s LYS 76 Cb -0.08 -3.58 -0.09 0.00 -1.51 0.00 0.00 37.83 32.57 2kpu s LYS 76 CO 0.00 -0.22 0.93 -1.50 -0.36 0.00 0.00 175.35 174.21 2kpu s ILE 77 N 1.86 4.13 -0.01 5.43 2.07 -1.26 0.11 121.20 133.53 2kpu s ILE 77 Ca 0.26 2.06 -0.01 0.00 -1.41 0.00 0.00 60.65 61.55 2kpu s ILE 77 Cb -0.16 -4.32 -0.00 0.00 0.13 0.00 0.00 42.46 38.11 2kpu s ILE 77 CO 0.10 0.48 -0.02 0.52 -1.91 0.00 0.00 174.94 174.12 2kpu n VAL 78 N 1.62 0.12 -4.38 4.00 0.31 0.12 -4.86 118.33 115.25 2kpu n VAL 78 Ca -0.02 0.29 -0.34 0.00 -0.01 0.00 0.00 64.34 64.27 2kpu n VAL 78 Cb 0.47 -1.36 -0.09 0.00 -0.91 0.00 0.00 33.84 31.94 2kpu n VAL 78 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 2kpu s GLU 79 N -1.13 2.88 -0.26 5.55 2.56 -1.00 -4.95 118.70 122.35 2kpu s GLU 79 Ca -0.02 -0.50 0.03 0.00 0.00 0.00 0.00 54.97 54.48 2kpu s GLU 79 Cb 0.00 -2.72 0.06 0.00 2.00 0.00 0.00 34.13 33.47 2kpu s GLU 79 CO 0.02 0.67 -0.11 0.42 -0.56 0.00 0.00 175.26 175.70 2kpu s ILE 80 N -0.94 2.15 -0.09 -3.70 1.01 -1.26 -2.73 121.20 115.64 2kpu s ILE 80 Ca 0.15 -1.60 -0.04 0.00 0.00 0.00 0.00 60.65 59.16 2kpu s ILE 80 Cb -0.11 -2.25 0.05 0.00 0.01 0.00 0.00 42.46 40.15 2kpu s ILE 80 CO 0.05 -0.01 0.20 -0.44 0.00 0.00 0.00 174.94 174.74 2kpu s SER 81 N 1.11 0.30 0.49 3.58 0.01 -1.16 -3.91 113.70 114.12 2kpu s SER 81 Ca -0.08 0.42 -0.08 0.00 1.31 0.00 0.00 55.95 57.52 2kpu s SER 81 Cb -0.20 0.38 -0.04 0.00 0.21 0.00 0.00 66.02 66.37 2kpu s SER 81 CO -0.05 -0.21 0.84 -2.16 0.41 0.00 0.00 173.24 172.07 2kpu s PRO 82 N 1.91 3.62 0.05 12.44 0.04 -1.26 -0.08 135.00 151.71 2kpu s PRO 82 Ca -0.02 0.40 -0.05 0.00 0.04 0.00 0.00 61.00 61.37 2kpu s PRO 82 Cb -0.12 -2.31 -0.29 0.00 0.04 0.00 0.00 34.50 31.83 2kpu s PRO 82 CO -0.07 -0.25 1.03 0.00 0.04 0.00 0.00 177.00 177.75 2kpu h ARG 83 N 0.36 0.29 -4.42 4.56 3.08 -1.94 -3.43 114.38 112.87 2kpu h ARG 83 Ca -0.46 -0.49 -0.48 0.00 0.07 0.00 0.00 59.98 58.62 2kpu h ARG 83 Cb 1.20 0.18 -0.33 0.00 0.08 0.00 0.00 29.97 31.10 2kpu h ARG 83 CO 0.62 1.20 -0.80 0.08 -1.07 0.00 0.00 179.97 180.00 2kpu s VAL 84 N -2.64 0.94 -0.02 2.04 1.01 -1.26 -0.16 120.40 120.31 2kpu s VAL 84 Ca -0.06 -0.38 0.06 0.00 0.00 0.00 0.00 61.98 61.60 2kpu s VAL 84 Cb 0.07 -0.88 -0.03 0.00 0.00 0.00 0.00 36.38 35.54 2kpu s VAL 84 CO 0.88 0.31 -0.20 0.68 0.00 0.00 0.00 175.10 176.77 2kpu s VAL 85 N 0.67 2.60 -0.29 2.92 -7.23 0.58 -4.91 120.40 114.74 2kpu s VAL 85 Ca -0.13 -0.98 -0.29 0.00 -1.81 0.00 0.00 61.98 58.77 2kpu s VAL 85 Cb -0.15 -2.00 0.01 0.00 0.56 0.00 0.00 36.38 34.81 2kpu s VAL 85 CO 0.02 0.53 1.05 -0.89 -0.31 0.00 0.00 175.10 175.50 2kpu s THR 86 N -0.73 4.58 -0.18 5.32 2.01 -1.26 -0.15 115.64 125.22 2kpu s THR 86 Ca 0.12 1.79 -0.02 0.00 0.31 0.00 0.00 61.69 63.88 2kpu s THR 86 Cb -0.10 -4.37 -0.01 0.00 0.01 0.00 0.00 72.50 68.03 2kpu s THR 86 CO 0.01 -0.38 -0.10 -0.76 -0.69 0.00 0.00 174.62 172.70 2kpu s LEU 87 N 3.48 2.71 -0.56 4.42 1.43 0.80 -4.94 118.68 126.02 2kpu s LEU 87 Ca 0.44 -0.41 -0.22 0.00 -1.03 0.00 0.00 54.13 52.91 2kpu s LEU 87 Cb -0.13 -1.65 0.05 0.00 0.03 0.00 0.00 46.19 44.49 2kpu s LEU 87 CO 0.12 0.05 0.86 -1.58 0.23 0.00 0.00 176.35 176.04 2kpu s GLN 88 N 1.06 3.23 -0.18 1.70 0.74 -1.26 -0.86 119.66 124.08 2kpu s GLN 88 Ca -0.00 -0.56 -0.15 0.00 0.05 0.00 0.00 55.36 54.70 2kpu s GLN 88 Cb -0.15 -4.11 -0.04 0.00 1.10 0.00 0.00 33.01 29.82 2kpu s GLN 88 CO -0.02 -1.49 0.37 -0.51 -0.55 0.00 0.00 175.29 173.09 2kpu s LEU 89 N 3.62 4.20 0.14 3.68 1.43 0.53 -1.53 118.68 130.76 2kpu s LEU 89 Ca 0.25 0.54 0.02 0.00 -1.03 0.00 0.00 54.13 53.91 2kpu s LEU 89 Cb -0.15 -2.48 -0.04 0.00 0.03 0.00 0.00 46.19 43.55 2kpu s LEU 89 CO 0.15 -0.01 0.27 -0.70 0.23 0.00 0.00 176.35 176.29 2kpu s GLU 90 N 0.94 3.40 -1.00 1.70 2.56 0.20 -0.04 118.70 126.47 2kpu s GLU 90 Ca 0.19 -0.61 -0.23 0.00 0.00 0.00 0.00 54.97 54.32 2kpu s GLU 90 Cb -0.14 -2.95 0.05 0.00 2.00 0.00 0.00 34.13 33.10 2kpu s GLU 90 CO 0.07 0.52 1.42 -1.01 -0.56 0.00 0.00 175.26 175.70 2kpu s HIS 91 N -1.73 2.56 -0.28 5.30 3.76 -1.26 -1.18 115.29 122.46 2kpu s HIS 91 Ca 0.34 -0.84 -0.28 0.00 -0.15 0.00 0.00 55.06 54.13 2kpu s HIS 91 Cb -0.11 -4.67 -0.03 0.00 1.11 0.00 0.00 32.58 28.88 2kpu s HIS 91 CO 0.28 -1.92 1.84 -1.58 -0.85 0.00 0.00 174.74 172.52 2kpu s HIS 92 N 4.87 1.73 0.51 1.40 2.46 -0.72 -4.96 115.29 120.58 2kpu s HIS 92 Ca 0.45 0.55 -0.07 0.00 0.47 0.00 0.00 55.06 56.45 2kpu s HIS 92 Cb -0.01 -4.08 -0.04 0.00 -0.13 0.00 0.00 32.58 28.33 2kpu s HIS 92 CO -0.09 -3.25 0.84 -1.01 -2.47 0.00 0.00 174.74 168.77 2kpu s HIS 93 N 6.71 3.57 -0.05 3.88 3.76 -1.26 -4.62 115.29 127.28 2kpu s HIS 93 Ca 0.82 0.96 0.05 0.00 -0.15 0.00 0.00 55.06 56.74 2kpu s HIS 93 Cb -0.25 -2.42 -0.01 0.00 1.11 0.00 0.00 32.58 31.01 2kpu s HIS 93 CO 0.34 -0.36 -0.20 -1.58 -0.85 0.00 0.00 174.74 172.09 2kpu s HIS 94 N -2.80 1.93 -0.09 1.40 2.46 -1.26 -5.09 115.29 111.83 2kpu s HIS 94 Ca 0.50 -0.56 -0.04 0.00 0.47 0.00 0.00 55.06 55.43 2kpu s HIS 94 Cb -0.10 -1.28 0.05 0.00 -0.13 0.00 0.00 32.58 31.11 2kpu s HIS 94 CO 0.45 -0.18 0.18 -3.38 -2.47 0.00 0.00 174.74 169.35 2kpu s HIS 95 N -0.03 -0.23 -2.00 3.88 -3.43 -1.26 -5.29 115.29 106.93 2kpu s HIS 95 Ca -0.03 0.66 0.22 0.00 -0.80 0.00 0.00 55.06 55.10 2kpu s HIS 95 Cb -0.12 -0.17 1.29 0.00 -1.43 0.00 0.00 32.58 32.15 2kpu s HIS 95 CO 0.03 -0.26 1.67 -2.39 -2.00 0.00 0.00 174.74 171.79