#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cr4 n SER 2 N 0.00 5.87 -4.57 1.61 7.64 -1.26 -4.93 113.62 117.98 2cr4 n SER 2 Ca 0.00 -2.74 -0.52 0.00 1.01 0.00 0.00 58.87 56.62 2cr4 n SER 2 Cb 0.00 -1.14 -0.07 0.00 -1.01 0.00 0.00 64.21 62.00 2cr4 n SER 2 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 2cr4 n SER 3 N 1.09 2.47 0.00 6.43 2.88 -1.26 -4.89 113.62 120.34 2cr4 n SER 3 Ca 0.19 0.71 0.00 0.00 -1.33 0.00 0.00 58.87 58.44 2cr4 n SER 3 Cb 0.57 -1.25 0.00 0.00 -0.75 0.00 0.00 64.21 62.78 2cr4 n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr4 n GLY 4 N 5.48 5.34 3.69 0.46 0.00 -1.26 -5.09 105.19 113.81 2cr4 n GLY 4 Ca 0.34 -1.37 -0.42 0.00 0.00 0.00 0.00 46.02 44.56 2cr4 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cr4 s SER 5 N 1.00 6.59 -0.18 1.61 1.04 -1.26 -4.98 113.70 117.52 2cr4 s SER 5 Ca 0.00 2.50 -0.05 0.00 0.48 0.00 0.00 55.95 58.88 2cr4 s SER 5 Cb 0.00 -2.56 0.09 0.00 0.10 0.00 0.00 66.02 63.65 2cr4 s SER 5 CO 0.00 -0.91 0.32 -0.44 0.98 0.00 0.00 173.24 173.20 2cr4 s SER 6 N 2.60 0.26 -0.37 7.02 0.01 -1.26 -5.04 113.70 116.91 2cr4 s SER 6 Ca 0.75 0.57 0.12 0.00 1.31 0.00 0.00 55.95 58.70 2cr4 s SER 6 Cb -0.40 0.93 0.41 0.00 0.21 0.00 0.00 66.02 67.17 2cr4 s SER 6 CO 0.33 -0.26 1.21 0.61 0.41 0.00 0.00 173.24 175.55 2cr4 n GLY 7 N 5.36 1.40 3.80 3.44 0.00 -1.26 -5.14 105.19 112.80 2cr4 n GLY 7 Ca -0.06 -0.52 -0.31 0.00 0.00 0.00 0.00 46.02 45.13 2cr4 n GLY 7 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2cr4 s GLU 8 N -0.93 2.56 -0.22 1.61 2.56 -1.26 -5.06 118.70 117.96 2cr4 s GLU 8 Ca 0.24 0.91 -0.01 0.00 0.00 0.00 0.00 54.97 56.10 2cr4 s GLU 8 Cb 0.42 -1.95 0.06 0.00 2.00 0.00 0.00 34.13 34.66 2cr4 s GLU 8 CO -0.05 -1.35 0.01 0.34 -0.56 0.00 0.00 175.26 173.66 2cr4 s ASP 9 N -3.75 3.34 -0.61 -1.70 2.15 -1.26 -5.06 116.67 109.79 2cr4 s ASP 9 Ca 0.59 -1.03 0.05 0.00 0.43 0.00 0.00 52.55 52.59 2cr4 s ASP 9 Cb -0.15 -0.81 0.18 0.00 -0.30 0.00 0.00 42.92 41.84 2cr4 s ASP 9 CO 0.55 -0.30 0.47 -1.22 -0.17 0.00 0.00 175.17 174.50 2cr4 n TYR 10 N 4.90 1.97 -3.80 -5.34 4.02 -1.26 -5.10 117.16 112.56 2cr4 n TYR 10 Ca -0.09 -3.99 -0.20 0.00 -0.01 0.00 0.00 57.90 53.60 2cr4 n TYR 10 Cb 0.46 -0.36 -0.02 0.00 -0.02 0.00 0.00 39.34 39.40 2cr4 n TYR 10 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 176.86 174.64 2cr4 s GLU 11 N -1.10 3.21 -1.26 -0.72 2.02 -1.26 -4.38 118.70 115.21 2cr4 s GLU 11 Ca 0.29 -0.93 0.00 0.00 0.02 0.00 0.00 54.97 54.35 2cr4 s GLU 11 Cb 0.00 -2.79 0.00 0.00 0.10 0.00 0.00 34.13 31.44 2cr4 s GLU 11 CO -0.17 0.27 0.00 1.63 0.02 0.00 0.00 175.26 177.02 2cr4 n LYS 12 N -1.46 -1.73 -3.34 1.61 4.76 -1.26 -4.93 118.16 111.82 2cr4 n LYS 12 Ca -0.05 0.70 -0.33 0.00 -2.87 0.00 0.00 58.31 55.76 2cr4 n LYS 12 Cb 0.58 -5.13 -0.06 0.00 -1.84 0.00 0.00 35.03 28.58 2cr4 n LYS 12 CO 0.00 0.00 0.00 0.14 -1.37 0.00 0.00 177.40 176.17 2cr4 s VAL 13 N -2.38 4.85 -0.02 -0.18 -7.23 -1.26 -5.02 120.40 109.15 2cr4 s VAL 13 Ca 0.00 0.68 -0.24 0.00 -1.81 0.00 0.00 61.98 60.61 2cr4 s VAL 13 Cb 0.00 -3.66 -0.18 0.00 0.56 0.00 0.00 36.38 33.10 2cr4 s VAL 13 CO 0.00 0.00 1.16 1.55 -0.31 0.00 0.00 175.10 177.50 2cr4 h PRO 14 N 2.79 -0.16 -4.02 4.82 0.13 -1.96 -3.41 132.00 130.19 2cr4 h PRO 14 Ca -0.48 0.01 -0.63 0.00 -0.87 0.00 0.00 66.00 64.04 2cr4 h PRO 14 Cb 1.18 0.04 -0.40 0.00 0.13 0.00 0.00 31.00 31.94 2cr4 h PRO 14 CO 0.67 0.27 -0.72 -0.51 -0.23 0.00 0.00 178.00 177.48 2cr4 s LEU 15 N -9.24 3.77 0.73 1.56 2.01 -1.26 -4.87 118.68 111.38 2cr4 s LEU 15 Ca -0.15 -2.17 -0.12 0.00 0.01 0.00 0.00 54.13 51.70 2cr4 s LEU 15 Cb 0.01 -1.35 0.03 0.00 0.01 0.00 0.00 46.19 44.90 2cr4 s LEU 15 CO 0.59 -0.36 1.10 -2.16 1.01 0.00 0.00 176.35 176.53 2cr4 s PRO 16 N 0.90 2.46 -0.10 1.29 0.04 -1.26 -4.91 135.00 133.42 2cr4 s PRO 16 Ca 0.12 1.26 0.00 0.00 0.04 0.00 0.00 61.00 62.42 2cr4 s PRO 16 Cb -0.20 -1.92 0.12 0.00 0.04 0.00 0.00 34.50 32.54 2cr4 s PRO 16 CO -0.11 -1.49 1.43 0.09 0.04 0.00 0.00 177.00 176.96 2cr4 n ASN 17 N -3.09 3.97 -0.03 6.66 4.13 -1.26 -3.62 115.26 122.02 2cr4 n ASN 17 Ca 0.10 -2.42 -0.04 0.00 1.68 0.00 0.00 54.58 53.89 2cr4 n ASN 17 Cb 0.53 -0.73 -0.03 0.00 -1.54 0.00 0.00 39.78 38.01 2cr4 n ASN 17 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 2cr4 n SER 18 N 0.45 3.36 0.11 6.41 7.64 -1.26 -4.66 113.62 125.67 2cr4 n SER 18 Ca 0.12 -0.02 0.03 0.00 1.01 0.00 0.00 58.87 60.00 2cr4 n SER 18 Cb 0.67 -0.09 0.40 0.00 -1.01 0.00 0.00 64.21 64.17 2cr4 n SER 18 CO 0.00 0.00 0.00 -0.37 -3.01 0.00 0.00 175.04 171.66 2cr4 h VAL 19 N -0.01 1.17 -1.88 0.44 -1.51 -1.53 -3.40 116.25 109.53 2cr4 h VAL 19 Ca -0.13 -0.72 -0.49 0.00 -1.23 0.00 0.00 66.70 64.14 2cr4 h VAL 19 Cb 1.19 1.15 -0.05 0.00 -2.13 0.00 0.00 31.29 31.45 2cr4 h VAL 19 CO -0.02 0.23 1.23 -0.36 -1.23 0.00 0.00 177.57 177.41 2cr4 s PHE 20 N -4.79 1.83 0.01 5.19 0.40 -1.26 -1.69 117.98 117.68 2cr4 s PHE 20 Ca -0.06 0.55 -0.16 0.00 -0.60 0.00 0.00 56.93 56.66 2cr4 s PHE 20 Cb 0.16 -4.21 -0.06 0.00 0.51 0.00 0.00 43.02 39.41 2cr4 s PHE 20 CO 0.73 -2.19 0.45 0.54 0.70 0.00 0.00 175.22 175.45 2cr4 s VAL 21 N 8.40 4.96 -0.40 -0.44 0.11 -0.78 -4.96 120.40 127.28 2cr4 s VAL 21 Ca 0.60 0.94 0.02 0.00 -2.93 0.00 0.00 61.98 60.61 2cr4 s VAL 21 Cb -0.11 -3.76 0.14 0.00 -1.53 0.00 0.00 36.38 31.12 2cr4 s VAL 21 CO 0.16 0.56 0.99 -3.20 -3.33 0.00 0.00 175.10 170.29 2cr4 n ASN 22 N 1.87 2.63 -4.85 3.54 2.85 -1.26 -4.11 115.26 115.93 2cr4 n ASN 22 Ca -0.13 -2.25 -0.35 0.00 -0.11 0.00 0.00 54.58 51.74 2cr4 n ASN 22 Cb 0.52 -0.55 -0.06 0.00 1.24 0.00 0.00 39.78 40.92 2cr4 n ASN 22 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 2cr4 s THR 23 N -0.92 5.20 -0.32 -0.44 -1.32 -1.26 -4.98 115.64 111.60 2cr4 s THR 23 Ca 0.11 -0.08 0.07 0.00 -1.21 0.00 0.00 61.69 60.58 2cr4 s THR 23 Cb 0.09 -3.33 0.48 0.00 -1.51 0.00 0.00 72.50 68.22 2cr4 s THR 23 CO 0.02 0.48 1.41 0.35 -2.21 0.00 0.00 174.62 174.67 2cr4 n THR 24 N 1.52 2.61 -3.75 5.08 -2.24 -1.26 -2.19 114.28 114.06 2cr4 n THR 24 Ca -0.16 -3.27 -0.12 0.00 -2.27 0.00 0.00 64.05 58.23 2cr4 n THR 24 Cb 0.54 -0.63 -0.12 0.00 -2.10 0.00 0.00 70.33 68.02 2cr4 n THR 24 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2cr4 s GLU 25 N -3.41 0.26 0.00 -0.78 2.02 -1.26 -4.27 118.70 111.26 2cr4 s GLU 25 Ca 0.48 0.46 -0.25 0.00 0.02 0.00 0.00 54.97 55.68 2cr4 s GLU 25 Cb 0.41 0.01 -0.16 0.00 0.10 0.00 0.00 34.13 34.49 2cr4 s GLU 25 CO -0.00 -0.10 1.15 0.66 0.02 0.00 0.00 175.26 176.99 2cr4 h SER 26 N 6.53 -0.44 -1.04 -0.19 4.64 -1.94 -3.08 113.55 118.03 2cr4 h SER 26 Ca -0.34 -0.13 0.40 0.00 -0.47 0.00 0.00 61.79 61.25 2cr4 h SER 26 Cb 1.17 0.11 -0.15 0.00 -0.31 0.00 0.00 62.40 63.23 2cr4 h SER 26 CO 0.36 -0.06 0.61 0.00 -0.87 0.00 0.00 176.83 176.87 2cr4 h GLU 28 N 0.00 -0.80 -0.87 0.00 4.57 -1.98 -2.94 114.58 112.57 2cr4 h GLU 28 Ca 0.78 0.05 0.17 0.00 -1.18 0.00 0.00 59.36 59.19 2cr4 h GLU 28 Cb 2.25 0.18 -0.16 0.00 -0.16 0.00 0.00 28.75 30.86 2cr4 h GLU 28 CO -0.60 -0.49 -0.24 0.28 -1.18 0.00 0.00 179.01 176.79 2cr4 h VAL 29 N -1.13 0.12 -0.68 0.32 2.07 -0.34 0.45 116.25 117.06 2cr4 h VAL 29 Ca -0.08 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.54 2cr4 h VAL 29 Cb 0.67 0.12 -0.08 0.00 -1.52 0.00 0.00 31.29 30.48 2cr4 h VAL 29 CO 0.14 0.00 0.29 -0.08 0.02 0.00 0.00 177.57 177.93 2cr4 h GLU 30 N -0.01 0.46 -0.07 1.57 4.81 -1.43 0.44 114.58 120.34 2cr4 h GLU 30 Ca 0.40 -0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 59.60 2cr4 h GLU 30 Cb 0.63 -0.10 -0.00 0.00 0.63 0.00 0.00 28.75 29.90 2cr4 h GLU 30 CO -0.89 0.31 0.04 -0.09 -0.73 0.00 0.00 179.01 177.65 2cr4 h ARG 31 N 0.48 0.10 0.46 1.92 9.65 0.02 -3.13 114.38 123.88 2cr4 h ARG 31 Ca 0.35 -0.01 -0.02 0.00 -1.10 0.00 0.00 59.98 59.20 2cr4 h ARG 31 Cb 0.43 -0.02 -0.01 0.00 -1.39 0.00 0.00 29.97 28.99 2cr4 h ARG 31 CO -0.32 0.12 -0.28 -0.07 2.80 0.00 0.00 179.97 182.22 2cr4 h LEU 32 N 0.05 -0.71 -0.74 3.80 3.38 -0.48 -1.49 115.31 119.12 2cr4 h LEU 32 Ca 0.03 0.04 0.10 0.00 0.09 0.00 0.00 57.88 58.14 2cr4 h LEU 32 Cb 0.05 0.21 -0.11 0.00 0.09 0.00 0.00 40.66 40.90 2cr4 h LEU 32 CO -0.00 -0.45 -0.34 0.49 0.09 0.00 0.00 178.44 178.23 2cr4 n PHE 33 N -5.42 -0.10 -0.19 1.13 3.01 0.08 0.16 117.46 116.13 2cr4 n PHE 33 Ca -0.11 0.91 -0.09 0.00 1.01 0.00 0.00 57.45 59.17 2cr4 n PHE 33 Cb 0.32 -0.70 0.04 0.00 -0.01 0.00 0.00 39.48 39.13 2cr4 n PHE 33 CO 0.00 0.00 0.00 0.87 1.01 0.00 0.00 176.76 178.64 2cr4 h LYS 34 N 0.00 1.02 0.33 -1.08 1.57 -1.47 -3.22 116.57 113.72 2cr4 h LYS 34 Ca 0.21 -0.35 -0.01 0.00 -1.87 0.00 0.00 60.65 58.62 2cr4 h LYS 34 Cb 0.39 -0.08 -0.00 0.00 0.08 0.00 0.00 32.23 32.62 2cr4 h LYS 34 CO -0.72 1.04 -0.20 0.00 -0.57 0.00 0.00 179.45 179.00 2cr4 h ALA 35 N 1.00 -1.06 -1.73 3.86 0.00 0.26 -2.27 119.26 119.32 2cr4 h ALA 35 Ca 0.15 -0.10 0.50 0.00 0.00 0.00 0.00 54.91 55.46 2cr4 h ALA 35 Cb 0.62 0.31 -0.07 0.00 0.00 0.00 0.00 17.79 18.64 2cr4 h ALA 35 CO 0.04 -1.04 1.34 -2.37 0.00 0.00 0.00 179.25 177.22 2cr4 n THR 36 N -3.52 0.00 -2.97 0.00 5.66 0.90 -4.27 114.28 110.08 2cr4 n THR 36 Ca -0.06 1.39 -0.39 0.00 -3.05 0.00 0.00 64.05 61.94 2cr4 n THR 36 Cb 0.21 -2.34 -0.06 0.00 -1.55 0.00 0.00 70.33 66.58 2cr4 n THR 36 CO 0.00 0.00 0.00 -0.44 -3.05 0.00 0.00 175.07 171.58 2cr4 s SER 37 N -3.78 7.35 0.46 1.09 0.01 -0.88 -4.96 113.70 112.99 2cr4 s SER 37 Ca -0.04 1.64 0.31 0.00 1.31 0.00 0.00 55.95 59.17 2cr4 s SER 37 Cb 0.23 -2.50 1.27 0.00 0.21 0.00 0.00 66.02 65.23 2cr4 s SER 37 CO 0.78 0.15 1.90 1.55 0.41 0.00 0.00 173.24 178.04 2cr4 h PRO 38 N 4.06 0.00 -0.55 12.44 0.13 -1.81 -2.71 132.00 143.56 2cr4 h PRO 38 Ca -0.47 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.44 2cr4 h PRO 38 Cb 1.20 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.20 2cr4 h PRO 38 CO 0.66 0.00 0.16 0.54 -0.23 0.00 0.00 178.00 179.13 2cr4 n ARG 39 N -2.80 2.52 -3.53 0.86 1.74 -1.26 -4.93 116.66 109.26 2cr4 n ARG 39 Ca 0.01 -3.07 -0.25 0.00 -0.77 0.00 0.00 57.85 53.78 2cr4 n ARG 39 Cb 0.27 -1.98 -0.02 0.00 -1.02 0.00 0.00 32.46 29.71 2cr4 n ARG 39 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2cr4 n GLY 40 N -0.82 -0.47 3.57 -0.13 0.00 -1.02 -4.90 105.19 101.42 2cr4 n GLY 40 Ca 0.38 0.07 -0.07 0.00 0.00 0.00 0.00 46.02 46.41 2cr4 n GLY 40 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2cr4 s GLU 41 N -6.17 0.62 0.95 1.61 -1.05 -1.06 -4.75 118.70 108.87 2cr4 s GLU 41 Ca 0.45 1.19 -0.12 0.00 -0.15 0.00 0.00 54.97 56.34 2cr4 s GLU 41 Cb -0.25 0.24 0.16 0.00 -0.44 0.00 0.00 34.13 33.84 2cr4 s GLU 41 CO 0.55 -0.16 1.09 -1.25 0.95 0.00 0.00 175.26 176.44 2cr4 s PRO 42 N 1.84 0.79 0.12 -4.83 0.04 -1.25 -4.73 135.00 126.98 2cr4 s PRO 42 Ca -0.09 0.66 -0.03 0.00 0.04 0.00 0.00 61.00 61.58 2cr4 s PRO 42 Cb -0.07 -1.77 -0.05 0.00 0.04 0.00 0.00 34.50 32.65 2cr4 s PRO 42 CO -0.18 -2.52 0.33 -0.65 0.04 0.00 0.00 177.00 174.02 2cr4 s GLN 43 N -4.95 3.56 -0.18 4.56 -0.21 -1.26 -5.01 119.66 116.18 2cr4 s GLN 43 Ca 0.64 -0.20 -0.30 0.00 0.02 0.00 0.00 55.36 55.52 2cr4 s GLN 43 Cb -0.18 -2.90 -0.07 0.00 1.00 0.00 0.00 33.01 30.86 2cr4 s GLN 43 CO 0.57 0.50 2.15 -3.47 -2.12 0.00 0.00 175.29 172.92 2cr4 n ASP 44 N 0.09 3.31 0.00 5.90 -0.08 -1.26 -1.56 116.55 122.94 2cr4 n ASP 44 Ca -0.03 0.43 0.00 0.00 -1.51 0.00 0.00 54.79 53.67 2cr4 n ASP 44 Cb 0.52 -1.50 0.00 0.00 2.34 0.00 0.00 41.12 42.48 2cr4 n ASP 44 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 2cr4 n GLY 45 N 5.52 1.30 3.59 0.27 0.00 -1.22 -4.65 105.19 109.99 2cr4 n GLY 45 Ca 0.29 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.89 2cr4 n GLY 45 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2cr4 s LEU 46 N 0.00 3.47 0.20 0.99 2.96 -0.60 -2.64 118.68 123.06 2cr4 s LEU 46 Ca 0.00 1.01 0.10 0.00 -0.22 0.00 0.00 54.13 55.02 2cr4 s LEU 46 Cb 0.00 -3.30 -0.04 0.00 0.50 0.00 0.00 46.19 43.35 2cr4 s LEU 46 CO 0.00 -1.81 -0.14 -0.72 -1.32 0.00 0.00 176.35 172.36 2cr4 s TYR 47 N 7.14 2.51 0.28 5.38 1.13 -0.90 0.55 117.35 133.43 2cr4 s TYR 47 Ca 0.74 -0.27 -0.07 0.00 -1.41 0.00 0.00 57.07 56.05 2cr4 s TYR 47 Cb -0.19 -1.20 0.03 0.00 -1.10 0.00 0.00 41.96 39.50 2cr4 s TYR 47 CO 0.31 0.54 0.50 0.00 -2.51 0.00 0.00 175.55 174.39 2cr4 s ILE 49 N -2.48 0.12 0.39 0.00 1.01 -0.68 -1.79 121.20 117.78 2cr4 s ILE 49 Ca 0.15 -0.56 0.08 0.00 0.00 0.00 0.00 60.65 60.32 2cr4 s ILE 49 Cb -0.03 -0.90 -0.03 0.00 0.01 0.00 0.00 42.46 41.52 2cr4 s ILE 49 CO 0.11 -0.46 0.32 0.00 0.00 0.00 0.00 174.94 174.91 2cr4 s ARG 50 N 2.02 2.56 0.81 2.79 1.70 -0.95 -1.86 118.95 126.02 2cr4 s ARG 50 Ca 0.05 -1.48 -0.11 0.00 -0.47 0.00 0.00 55.73 53.71 2cr4 s ARG 50 Cb -0.16 -2.37 0.08 0.00 -0.57 0.00 0.00 34.95 31.93 2cr4 s ARG 50 CO -0.20 -0.08 1.09 -0.80 -1.08 0.00 0.00 175.30 174.24 2cr4 s ASN 51 N -4.05 4.37 -0.38 -2.89 0.01 -0.93 -0.03 114.94 111.03 2cr4 s ASN 51 Ca 0.45 1.38 -0.11 0.00 -0.71 0.00 0.00 52.86 53.87 2cr4 s ASN 51 Cb -0.03 -2.11 0.03 0.00 0.41 0.00 0.00 41.25 39.55 2cr4 s ASN 51 CO 0.27 -2.06 0.21 -0.55 -1.51 0.00 0.00 177.10 173.46 2cr4 s SER 52 N -3.79 5.72 0.27 -1.22 0.15 -0.65 -4.52 113.70 109.66 2cr4 s SER 52 Ca 0.61 -1.07 0.00 0.00 0.70 0.00 0.00 55.95 56.19 2cr4 s SER 52 Cb -0.15 -2.02 0.58 0.00 -1.71 0.00 0.00 66.02 62.72 2cr4 s SER 52 CO 0.55 -0.41 1.74 0.77 1.20 0.00 0.00 173.24 177.09 2cr4 h SER 53 N 8.43 0.45 -0.62 5.45 4.64 -1.92 -2.13 113.55 127.86 2cr4 h SER 53 Ca -0.25 0.11 0.08 0.00 -0.47 0.00 0.00 61.79 61.26 2cr4 h SER 53 Cb 1.10 0.05 -0.11 0.00 -0.31 0.00 0.00 62.40 63.13 2cr4 h SER 53 CO 0.68 0.15 -0.48 0.74 -0.87 0.00 0.00 176.83 177.05 2cr4 h THR 54 N 0.55 0.05 -3.22 2.95 2.02 -1.93 -3.45 112.91 109.87 2cr4 h THR 54 Ca 0.48 0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.68 2cr4 h THR 54 Cb 0.76 0.05 -0.08 0.00 -1.74 0.00 0.00 68.15 67.14 2cr4 h THR 54 CO -0.41 0.00 0.10 -1.59 0.37 0.00 0.00 175.52 173.99 2cr4 s LYS 55 N -5.75 1.59 -0.85 6.66 0.00 -0.80 -5.07 119.74 115.52 2cr4 s LYS 55 Ca -0.14 -0.97 -0.21 0.00 0.00 0.00 0.00 55.97 54.65 2cr4 s LYS 55 Cb 0.12 0.55 -0.21 0.00 0.00 0.00 0.00 37.83 38.30 2cr4 s LYS 55 CO 0.65 -0.70 2.36 0.45 0.00 0.00 0.00 175.35 178.11 2cr4 n SER 56 N -0.41 0.54 -0.35 0.03 2.88 -1.26 -4.22 113.62 110.83 2cr4 n SER 56 Ca -0.06 -0.83 0.00 0.00 -1.33 0.00 0.00 58.87 56.65 2cr4 n SER 56 Cb 0.61 -1.17 0.00 0.00 -0.75 0.00 0.00 64.21 62.90 2cr4 n SER 56 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr4 n GLY 57 N 6.21 2.42 3.21 0.46 0.00 -1.26 -5.00 105.19 111.23 2cr4 n GLY 57 Ca 0.55 -0.83 -0.12 0.00 0.00 0.00 0.00 46.02 45.63 2cr4 n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cr4 s LYS 58 N -0.05 0.97 -0.15 1.61 -0.14 -1.26 -1.64 119.74 119.08 2cr4 s LYS 58 Ca 0.00 -1.43 -0.06 0.00 -1.36 0.00 0.00 55.97 53.12 2cr4 s LYS 58 Cb 0.00 -0.25 0.07 0.00 -1.68 0.00 0.00 37.83 35.96 2cr4 s LYS 58 CO 0.00 -0.06 0.32 0.08 -0.76 0.00 0.00 175.35 174.93 2cr4 s VAL 59 N -3.62 -0.38 -0.28 3.17 1.01 0.96 -3.04 120.40 118.22 2cr4 s VAL 59 Ca 0.18 0.21 -0.29 0.00 0.00 0.00 0.00 61.98 62.07 2cr4 s VAL 59 Cb 0.05 -0.52 -0.00 0.00 0.00 0.00 0.00 36.38 35.91 2cr4 s VAL 59 CO -0.00 0.09 1.32 -0.22 0.00 0.00 0.00 175.10 176.29 2cr4 s LEU 60 N 2.18 3.92 -0.18 3.92 2.96 -0.24 -2.25 118.68 128.98 2cr4 s LEU 60 Ca -0.03 1.30 -0.03 0.00 -0.22 0.00 0.00 54.13 55.15 2cr4 s LEU 60 Cb -0.11 -3.54 -0.01 0.00 0.50 0.00 0.00 46.19 43.02 2cr4 s LEU 60 CO -0.10 -1.06 -0.07 -0.69 -1.32 0.00 0.00 176.35 173.11 2cr4 s VAL 61 N 4.35 3.35 0.17 1.68 1.01 -0.74 -0.47 120.40 129.75 2cr4 s VAL 61 Ca 0.57 -0.53 0.10 0.00 0.00 0.00 0.00 61.98 62.13 2cr4 s VAL 61 Cb -0.18 -2.48 -0.04 0.00 0.00 0.00 0.00 36.38 33.68 2cr4 s VAL 61 CO 0.23 0.47 -0.18 -0.69 0.00 0.00 0.00 175.10 174.92 2cr4 s VAL 62 N 0.94 2.72 -0.25 2.92 1.01 -1.10 -0.47 120.40 126.17 2cr4 s VAL 62 Ca -0.01 -1.80 -0.10 0.00 0.00 0.00 0.00 61.98 60.07 2cr4 s VAL 62 Cb -0.15 -2.31 -0.05 0.00 0.00 0.00 0.00 36.38 33.88 2cr4 s VAL 62 CO 0.00 -0.07 0.16 0.86 0.00 0.00 0.00 175.10 176.05 2cr4 s TRP 63 N -1.56 3.26 -1.14 5.22 -0.11 0.19 -1.32 118.94 123.48 2cr4 s TRP 63 Ca 0.21 0.13 -0.10 0.00 1.22 0.00 0.00 56.10 57.57 2cr4 s TRP 63 Cb -0.09 -2.29 0.26 0.00 -1.50 0.00 0.00 33.47 29.85 2cr4 s TRP 63 CO 0.11 -0.04 1.23 -3.47 -4.62 0.00 0.00 176.95 170.17 2cr4 n ASP 64 N 4.54 5.54 -0.41 5.86 2.03 -0.21 -3.44 116.55 130.46 2cr4 n ASP 64 Ca -0.15 -3.06 0.37 0.00 0.52 0.00 0.00 54.79 52.47 2cr4 n ASP 64 Cb 0.52 -1.41 0.72 0.00 -0.72 0.00 0.00 41.12 40.23 2cr4 n ASP 64 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 2cr4 h GLU 65 N 6.61 0.07 -0.36 -0.67 4.57 -1.88 1.16 114.58 124.09 2cr4 h GLU 65 Ca 0.21 -0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 58.31 2cr4 h GLU 65 Cb 0.84 -0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 29.40 2cr4 h GLU 65 CO 1.11 0.04 -0.11 1.79 -1.18 0.00 0.00 179.01 180.66 2cr4 h THR 66 N 0.07 1.24 0.00 0.32 1.35 -1.94 -2.97 112.91 110.98 2cr4 h THR 66 Ca 0.67 -1.08 0.00 0.00 -0.55 0.00 0.00 66.41 65.45 2cr4 h THR 66 Cb 2.48 1.09 0.00 0.00 -1.73 0.00 0.00 68.15 69.99 2cr4 h THR 66 CO -0.10 0.36 -1.23 -0.24 -0.25 0.00 0.00 175.52 174.06 2cr4 n SER 67 N -4.19 0.76 -1.46 5.36 2.88 0.31 -4.97 113.62 112.30 2cr4 n SER 67 Ca 0.01 -0.73 -0.15 0.00 -1.33 0.00 0.00 58.87 56.67 2cr4 n SER 67 Cb 0.34 1.25 -0.04 0.00 -0.75 0.00 0.00 64.21 65.01 2cr4 n SER 67 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 2cr4 n ASN 68 N -1.68 -4.73 -3.97 -3.46 5.15 0.32 -4.98 115.26 101.91 2cr4 n ASN 68 Ca 0.02 0.18 -0.22 0.00 -0.60 0.00 0.00 54.58 53.96 2cr4 n ASN 68 Cb 0.38 -3.72 -0.09 0.00 -0.53 0.00 0.00 39.78 35.82 2cr4 n ASN 68 CO 0.00 0.00 0.00 -1.59 1.40 0.00 0.00 177.26 177.07 2cr4 s LYS 69 N -4.04 1.74 0.19 1.20 -2.85 -1.21 -5.00 119.74 109.78 2cr4 s LYS 69 Ca 0.00 -2.02 0.07 0.00 -1.00 0.00 0.00 55.97 53.02 2cr4 s LYS 69 Cb 0.00 -0.27 -0.04 0.00 -2.06 0.00 0.00 37.83 35.46 2cr4 s LYS 69 CO 0.00 -0.47 0.01 0.14 0.10 0.00 0.00 175.35 175.13 2cr4 s VAL 70 N -3.42 3.74 0.17 1.79 -7.23 -1.26 -1.05 120.40 113.14 2cr4 s VAL 70 Ca 0.32 -1.47 0.09 0.00 -1.81 0.00 0.00 61.98 59.10 2cr4 s VAL 70 Cb 0.04 -2.90 -0.04 0.00 0.56 0.00 0.00 36.38 34.04 2cr4 s VAL 70 CO 0.18 -0.15 -0.18 -0.13 -0.31 0.00 0.00 175.10 174.51 2cr4 s ARG 71 N -3.07 1.29 -0.02 4.82 1.81 -0.43 -4.95 118.95 118.40 2cr4 s ARG 71 Ca 0.28 -1.44 0.07 0.00 -1.72 0.00 0.00 55.73 52.93 2cr4 s ARG 71 Cb -0.09 -1.32 -0.02 0.00 -0.45 0.00 0.00 34.95 33.07 2cr4 s ARG 71 CO 0.19 0.26 -0.23 -0.80 -0.68 0.00 0.00 175.30 174.05 2cr4 s ASN 72 N -2.76 3.35 -0.34 0.23 0.01 -1.26 -2.70 114.94 111.47 2cr4 s ASN 72 Ca 0.17 -0.41 -0.01 0.00 -0.71 0.00 0.00 52.86 51.90 2cr4 s ASN 72 Cb -0.05 -0.47 0.12 0.00 0.41 0.00 0.00 41.25 41.25 2cr4 s ASN 72 CO 0.07 0.32 0.16 -0.31 -1.51 0.00 0.00 177.10 175.82 2cr4 s TYR 73 N -0.68 1.34 -0.41 2.20 1.51 0.38 -4.98 117.35 116.71 2cr4 s TYR 73 Ca 0.11 -1.73 -0.30 0.00 -1.01 0.00 0.00 57.07 54.15 2cr4 s TYR 73 Cb -0.10 -1.46 -0.09 0.00 -0.11 0.00 0.00 41.96 40.20 2cr4 s TYR 73 CO 0.00 -0.84 2.32 -2.13 -1.11 0.00 0.00 175.55 173.79 2cr4 n ARG 74 N 4.46 1.26 -2.39 -0.62 0.00 -1.26 -1.08 116.66 117.02 2cr4 n ARG 74 Ca 0.02 0.25 -0.37 0.00 -0.00 0.00 0.00 57.85 57.75 2cr4 n ARG 74 Cb 0.39 -2.95 -0.03 0.00 0.00 0.00 0.00 32.46 29.87 2cr4 n ARG 74 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.63 178.05 2cr4 s ILE 75 N 9.39 3.82 1.15 5.15 1.01 -1.17 -4.50 121.20 136.05 2cr4 s ILE 75 Ca 1.05 -1.00 -0.13 0.00 0.00 0.00 0.00 60.65 60.58 2cr4 s ILE 75 Cb -0.50 -4.81 0.28 0.00 0.01 0.00 0.00 42.46 37.43 2cr4 s ILE 75 CO 0.37 -1.63 1.04 -0.36 0.00 0.00 0.00 174.94 174.36 2cr4 s PHE 76 N 6.69 1.38 -0.36 3.97 0.08 0.71 -4.71 117.98 125.74 2cr4 s PHE 76 Ca 0.56 1.21 -0.00 0.00 0.12 0.00 0.00 56.93 58.82 2cr4 s PHE 76 Cb -0.00 -3.12 0.12 0.00 -0.57 0.00 0.00 43.02 39.45 2cr4 s PHE 76 CO -0.00 -3.80 0.17 -2.00 -0.10 0.00 0.00 175.22 169.48 2cr4 s GLU 77 N -4.49 0.80 0.06 0.44 2.12 -1.26 -2.51 118.70 113.87 2cr4 s GLU 77 Ca 0.68 -1.37 0.07 0.00 0.36 0.00 0.00 54.97 54.72 2cr4 s GLU 77 Cb -0.25 -1.86 -0.03 0.00 0.26 0.00 0.00 34.13 32.25 2cr4 s GLU 77 CO 0.64 -1.09 -0.20 0.21 -0.54 0.00 0.00 175.26 174.27 2cr4 s LYS 78 N 1.15 1.27 -0.84 4.30 2.20 -0.93 -4.72 119.74 122.17 2cr4 s LYS 78 Ca 0.14 -0.98 -0.03 0.00 -0.36 0.00 0.00 55.97 54.74 2cr4 s LYS 78 Cb -0.21 -1.42 0.03 0.00 -1.51 0.00 0.00 37.83 34.72 2cr4 s LYS 78 CO -0.13 0.35 0.14 -3.47 -0.36 0.00 0.00 175.35 171.88 2cr4 n ASP 79 N 1.65 -2.95 -2.80 1.43 2.03 -1.26 0.91 116.55 115.55 2cr4 n ASP 79 Ca -0.18 0.09 -0.21 0.00 0.52 0.00 0.00 54.79 55.01 2cr4 n ASP 79 Cb 0.53 -2.53 0.03 0.00 -0.72 0.00 0.00 41.12 38.44 2cr4 n ASP 79 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08 2cr4 n SER 80 N -1.86 -5.81 -3.78 1.67 7.64 -1.26 -4.99 113.62 105.23 2cr4 n SER 80 Ca -0.06 -0.27 -0.13 0.00 1.01 0.00 0.00 58.87 59.41 2cr4 n SER 80 Cb 0.56 -4.63 -0.14 0.00 -1.01 0.00 0.00 64.21 58.99 2cr4 n SER 80 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 2cr4 s LYS 81 N -5.62 0.08 0.10 1.43 1.02 0.26 -4.74 119.74 112.26 2cr4 s LYS 81 Ca 0.29 0.27 -0.31 0.00 0.02 0.00 0.00 55.97 56.23 2cr4 s LYS 81 Cb -0.13 -0.11 -0.07 0.00 -0.52 0.00 0.00 37.83 37.01 2cr4 s LYS 81 CO 0.35 -0.11 1.32 -0.06 -0.92 0.00 0.00 175.35 175.93 2cr4 s PHE 82 N 0.76 3.32 0.03 3.18 0.08 -0.45 -2.20 117.98 122.71 2cr4 s PHE 82 Ca -0.06 1.09 -0.06 0.00 0.12 0.00 0.00 56.93 58.02 2cr4 s PHE 82 Cb -0.08 -3.58 -0.01 0.00 -0.57 0.00 0.00 43.02 38.78 2cr4 s PHE 82 CO -0.03 -1.96 0.10 1.52 -0.10 0.00 0.00 175.22 174.74 2cr4 s TYR 83 N 1.08 0.18 -0.08 0.36 -0.85 -1.04 -0.49 117.35 116.49 2cr4 s TYR 83 Ca 0.62 -0.45 0.02 0.00 -0.52 0.00 0.00 57.07 56.74 2cr4 s TYR 83 Cb -0.34 -0.13 -0.07 0.00 0.38 0.00 0.00 41.96 41.81 2cr4 s TYR 83 CO 0.30 -0.36 -0.05 1.28 -1.52 0.00 0.00 175.55 175.20 2cr4 n LEU 84 N 0.86 2.21 -0.11 -3.49 4.77 -1.26 -0.21 117.00 119.76 2cr4 n LEU 84 Ca -0.20 -0.04 -0.22 0.00 -0.03 0.00 0.00 56.01 55.52 2cr4 n LEU 84 Cb 0.58 -0.18 -0.10 0.00 -2.33 0.00 0.00 43.42 41.39 2cr4 n LEU 84 CO 0.22 0.52 -0.80 -1.84 -1.33 0.00 0.00 177.39 174.17 2cr4 n GLU 85 N -2.63 0.56 0.00 3.23 0.28 -1.26 -4.90 120.64 115.93 2cr4 n GLU 85 Ca -0.15 0.46 0.00 0.00 -0.16 0.00 0.00 57.16 57.32 2cr4 n GLU 85 Cb 0.68 -1.65 0.00 0.00 1.43 0.00 0.00 31.44 31.90 2cr4 n GLU 85 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 2cr4 n GLY 86 N 1.39 0.14 0.34 -1.84 0.00 -1.26 -4.91 105.19 99.06 2cr4 n GLY 86 Ca -0.36 -0.14 0.28 0.00 0.00 0.00 0.00 46.02 45.80 2cr4 n GLY 86 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2cr4 n GLU 87 N 0.00 -0.02 -3.11 1.61 0.28 -1.26 -3.29 120.64 114.85 2cr4 n GLU 87 Ca 0.00 0.81 -0.44 0.00 -0.16 0.00 0.00 57.16 57.37 2cr4 n GLU 87 Cb 0.00 -1.64 -0.05 0.00 1.43 0.00 0.00 31.44 31.18 2cr4 n GLU 87 CO 0.00 0.00 0.00 0.08 -0.16 0.00 0.00 177.13 177.05 2cr4 s VAL 88 N -4.60 4.81 0.50 3.84 1.01 -1.26 -5.03 120.40 119.67 2cr4 s VAL 88 Ca -0.05 -0.60 0.03 0.00 0.00 0.00 0.00 61.98 61.36 2cr4 s VAL 88 Cb 0.20 -4.39 -0.01 0.00 0.00 0.00 0.00 36.38 32.18 2cr4 s VAL 88 CO 0.55 -0.95 0.11 -0.76 0.00 0.00 0.00 175.10 174.05 2cr4 s LEU 89 N 2.78 2.51 -0.11 3.92 1.02 -1.21 -4.33 118.68 123.27 2cr4 s LEU 89 Ca 0.15 -1.49 -0.03 0.00 0.02 0.00 0.00 54.13 52.78 2cr4 s LEU 89 Cb -0.20 -0.91 0.05 0.00 0.02 0.00 0.00 46.19 45.14 2cr4 s LEU 89 CO 0.10 -0.85 0.11 -0.36 0.02 0.00 0.00 176.35 175.37 2cr4 s PHE 90 N -2.82 0.00 0.63 0.29 0.08 0.35 -4.96 117.98 111.56 2cr4 s PHE 90 Ca 0.18 0.18 0.18 0.00 0.12 0.00 0.00 56.93 57.59 2cr4 s PHE 90 Cb 0.02 -0.47 0.79 0.00 -0.57 0.00 0.00 43.02 42.78 2cr4 s PHE 90 CO 0.10 -0.35 1.37 -0.24 -0.10 0.00 0.00 175.22 176.00 2cr4 h VAL 91 N 6.40 0.05 -1.95 -0.44 3.04 -1.85 -1.19 116.25 120.31 2cr4 h VAL 91 Ca -0.14 0.00 -0.04 0.00 -1.01 0.00 0.00 66.70 65.52 2cr4 h VAL 91 Cb 1.13 0.18 -0.19 0.00 -2.01 0.00 0.00 31.29 30.40 2cr4 h VAL 91 CO 0.20 0.00 0.25 -0.94 -1.01 0.00 0.00 177.57 176.07 2cr4 s SER 92 N -3.68 -0.61 0.25 3.17 1.04 -1.26 -4.71 113.70 107.89 2cr4 s SER 92 Ca -0.02 0.65 -0.04 0.00 0.48 0.00 0.00 55.95 57.02 2cr4 s SER 92 Cb 0.09 0.50 0.47 0.00 0.10 0.00 0.00 66.02 67.18 2cr4 s SER 92 CO 0.29 -0.57 1.69 0.58 0.98 0.00 0.00 173.24 176.21 2cr4 h VAL 93 N 2.91 0.54 -0.47 5.02 2.07 -1.93 -2.50 116.25 121.89 2cr4 h VAL 93 Ca -0.26 -0.10 0.05 0.00 0.82 0.00 0.00 66.70 67.21 2cr4 h VAL 93 Cb 1.15 0.21 -0.07 0.00 -1.52 0.00 0.00 31.29 31.06 2cr4 h VAL 93 CO 0.38 0.06 -0.40 1.23 0.02 0.00 0.00 177.57 178.86 2cr4 h GLY 94 N 0.30 -1.36 0.18 2.17 0.00 -1.95 0.80 103.07 103.21 2cr4 h GLY 94 Ca 0.42 0.83 0.15 0.00 0.00 0.00 0.00 47.33 48.74 2cr4 h GLY 94 CO -0.49 -0.30 0.43 1.76 0.00 0.00 0.00 176.54 177.94 2cr4 h SER 95 N -0.15 0.51 -0.09 0.19 0.02 -1.85 -1.69 113.55 110.49 2cr4 h SER 95 Ca 0.08 0.10 0.04 0.00 -0.84 0.00 0.00 61.79 61.17 2cr4 h SER 95 Cb 0.35 0.02 -0.06 0.00 0.14 0.00 0.00 62.40 62.86 2cr4 h SER 95 CO -0.52 0.20 -0.28 -0.03 -1.14 0.00 0.00 176.83 175.05 2cr4 h MET 96 N 0.60 -0.36 -0.48 3.45 4.05 -0.67 0.60 114.93 122.12 2cr4 h MET 96 Ca 0.47 0.02 0.08 0.00 -0.28 0.00 0.00 59.70 59.99 2cr4 h MET 96 Cb 0.70 0.08 -0.06 0.00 -0.80 0.00 0.00 31.60 31.52 2cr4 h MET 96 CO -0.38 -0.24 0.12 0.28 0.23 0.00 0.00 176.91 176.92 2cr4 h VAL 97 N -0.37 0.77 -0.51 -5.77 2.07 -0.31 0.41 116.25 112.54 2cr4 h VAL 97 Ca 0.09 -0.09 -0.00 0.00 0.82 0.00 0.00 66.70 67.51 2cr4 h VAL 97 Cb 0.50 0.48 -0.03 0.00 -1.52 0.00 0.00 31.29 30.73 2cr4 h VAL 97 CO -0.30 0.05 0.30 -0.33 0.02 0.00 0.00 177.57 177.31 2cr4 h GLU 98 N 0.27 0.68 -0.03 1.57 5.08 -0.88 0.11 114.58 121.37 2cr4 h GLU 98 Ca 0.24 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.53 2cr4 h GLU 98 Cb 0.29 -0.15 -0.00 0.00 0.50 0.00 0.00 28.75 29.39 2cr4 h GLU 98 CO -0.29 0.48 -0.03 1.25 -1.00 0.00 0.00 179.01 179.42 2cr4 h HIS 99 N 0.69 0.10 -0.22 4.33 2.76 0.56 -3.18 115.15 120.19 2cr4 h HIS 99 Ca 0.18 -0.03 -0.06 0.00 -2.20 0.00 0.00 60.37 58.26 2cr4 h HIS 99 Cb -0.03 -0.02 -0.01 0.00 1.55 0.00 0.00 27.41 28.90 2cr4 h HIS 99 CO 0.00 0.55 -0.14 1.88 -1.30 0.00 0.00 177.93 178.92 2cr4 h TYR 100 N -0.38 0.38 -1.61 5.26 0.05 -0.70 -2.38 116.97 117.59 2cr4 h TYR 100 Ca 0.01 -0.05 0.47 0.00 0.05 0.00 0.00 58.73 59.20 2cr4 h TYR 100 Cb 0.53 -0.10 -0.06 0.00 1.01 0.00 0.00 36.73 38.10 2cr4 h TYR 100 CO 0.09 0.49 1.27 0.72 -1.05 0.00 0.00 178.16 179.69 2cr4 n HIS 101 N -4.23 0.00 -0.01 4.88 8.25 0.35 0.29 115.22 124.76 2cr4 n HIS 101 Ca -0.00 0.00 -0.00 0.00 -0.26 0.00 0.00 57.72 57.46 2cr4 n HIS 101 Cb 0.30 -0.40 -0.02 0.00 1.12 0.00 0.00 29.99 30.99 2cr4 n HIS 101 CO 0.00 0.00 0.00 -2.37 0.64 0.00 0.00 176.34 174.61 2cr4 n THR 102 N -3.60 0.11 -3.57 1.59 5.66 -1.10 -4.80 114.28 108.57 2cr4 n THR 102 Ca 0.36 -0.10 -0.41 0.00 -3.05 0.00 0.00 64.05 60.86 2cr4 n THR 102 Cb 1.76 -0.29 -0.07 0.00 -1.55 0.00 0.00 70.33 70.17 2cr4 n THR 102 CO 0.00 0.00 0.00 -1.00 -3.05 0.00 0.00 175.07 171.02 2cr4 s HIS 103 N -2.14 3.53 0.34 1.09 4.02 0.14 -5.06 115.29 117.21 2cr4 s HIS 103 Ca -0.01 -2.35 -0.16 0.00 1.02 0.00 0.00 55.06 53.56 2cr4 s HIS 103 Cb 0.01 -3.45 -0.12 0.00 -1.02 0.00 0.00 32.58 28.00 2cr4 s HIS 103 CO 0.13 -0.91 0.02 1.55 1.02 0.00 0.00 174.74 176.54 2cr4 n VAL 104 N 3.87 0.35 -1.66 -0.90 3.14 -1.23 -4.32 118.33 117.59 2cr4 n VAL 104 Ca 0.07 -0.40 -0.32 0.00 -2.96 0.00 0.00 64.34 60.73 2cr4 n VAL 104 Cb 0.41 0.00 0.05 0.00 -1.06 0.00 0.00 33.84 33.25 2cr4 n VAL 104 CO 0.00 0.00 0.00 -0.76 -6.46 0.00 0.00 176.83 169.61 2cr4 s LEU 105 N 3.61 3.31 0.84 6.55 1.43 -0.93 -4.98 118.68 128.51 2cr4 s LEU 105 Ca 0.46 1.94 -0.11 0.00 -1.03 0.00 0.00 54.13 55.39 2cr4 s LEU 105 Cb -0.47 -4.54 0.09 0.00 0.03 0.00 0.00 46.19 41.30 2cr4 s LEU 105 CO 0.51 -1.68 1.09 -2.16 0.23 0.00 0.00 176.35 174.33 2cr4 s PRO 106 N -4.30 1.75 -1.24 1.29 0.04 -1.26 -3.71 135.00 127.57 2cr4 s PRO 106 Ca 0.65 0.99 0.00 0.00 0.04 0.00 0.00 61.00 62.68 2cr4 s PRO 106 Cb -0.19 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 32.50 2cr4 s PRO 106 CO 0.45 -1.95 0.00 0.43 0.04 0.00 0.00 177.00 175.97 2cr4 n SER 107 N -3.71 -4.30 -2.03 6.66 7.64 -1.26 -4.96 113.62 111.67 2cr4 n SER 107 Ca 0.08 0.15 -0.07 0.00 1.01 0.00 0.00 58.87 60.04 2cr4 n SER 107 Cb 0.54 -3.21 -0.01 0.00 -1.01 0.00 0.00 64.21 60.52 2cr4 n SER 107 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 2cr4 n HIS 108 N -3.33 -1.24 -0.01 1.43 -0.00 -1.24 -5.11 115.22 105.73 2cr4 n HIS 108 Ca -0.14 -1.17 -0.03 0.00 -0.00 0.00 0.00 57.72 56.38 2cr4 n HIS 108 Cb 0.52 0.36 -0.01 0.00 -0.00 0.00 0.00 29.99 30.86 2cr4 n HIS 108 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2cr4 n GLN 109 N -0.30 0.16 -2.97 1.57 10.64 -1.26 -4.91 117.38 120.31 2cr4 n GLN 109 Ca -0.01 0.07 -0.18 0.00 -1.83 0.00 0.00 57.00 55.04 2cr4 n GLN 109 Cb 0.31 -0.71 -0.02 0.00 -0.86 0.00 0.00 30.24 28.97 2cr4 n GLN 109 CO 0.00 0.00 0.00 0.43 -1.83 0.00 0.00 177.06 175.66 2cr4 n SER 110 N -3.54 1.91 -4.16 2.61 7.64 -1.26 -4.91 113.62 111.91 2cr4 n SER 110 Ca -0.04 -3.11 -0.39 0.00 1.01 0.00 0.00 58.87 56.34 2cr4 n SER 110 Cb 0.16 -0.58 -0.09 0.00 -1.01 0.00 0.00 64.21 62.69 2cr4 n SER 110 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 2cr4 s LEU 111 N -2.86 5.51 0.47 -3.43 2.96 -1.26 -5.05 118.68 115.02 2cr4 s LEU 111 Ca 0.39 -2.31 0.07 0.00 -0.22 0.00 0.00 54.13 52.06 2cr4 s LEU 111 Cb 0.37 -1.92 0.00 0.00 0.50 0.00 0.00 46.19 45.14 2cr4 s LEU 111 CO -0.07 -0.54 0.39 -0.76 -1.32 0.00 0.00 176.35 174.05 2cr4 s LEU 112 N 0.75 3.10 -0.47 -0.68 1.43 -1.26 -2.18 118.68 119.36 2cr4 s LEU 112 Ca 0.11 -0.97 -0.17 0.00 -1.03 0.00 0.00 54.13 52.07 2cr4 s LEU 112 Cb -0.22 -1.65 0.06 0.00 0.03 0.00 0.00 46.19 44.41 2cr4 s LEU 112 CO -0.03 -0.84 0.45 -0.76 0.23 0.00 0.00 176.35 175.39 2cr4 s LEU 113 N -4.19 5.34 -0.17 1.79 1.43 -1.26 -4.60 118.68 117.01 2cr4 s LEU 113 Ca 0.43 -1.12 -0.17 0.00 -1.03 0.00 0.00 54.13 52.24 2cr4 s LEU 113 Cb -0.02 -2.27 -0.06 0.00 0.03 0.00 0.00 46.19 43.88 2cr4 s LEU 113 CO 0.26 -0.68 -0.33 0.54 0.23 0.00 0.00 176.35 176.36 2cr4 n ARG 114 N 5.48 0.50 -4.90 1.70 1.74 -1.17 -4.73 116.66 115.28 2cr4 n ARG 114 Ca -0.10 0.20 -0.28 0.00 -0.77 0.00 0.00 57.85 56.90 2cr4 n ARG 114 Cb 0.45 -1.39 -0.17 0.00 -1.02 0.00 0.00 32.46 30.33 2cr4 n ARG 114 CO 0.00 0.00 0.00 -1.01 -1.52 0.00 0.00 177.63 175.10 2cr4 s HIS 115 N -2.82 1.97 1.16 -1.55 3.76 -1.08 -5.05 115.29 111.68 2cr4 s HIS 115 Ca -0.28 -0.74 -0.18 0.00 -0.15 0.00 0.00 55.06 53.72 2cr4 s HIS 115 Cb 0.04 -1.36 0.26 0.00 1.11 0.00 0.00 32.58 32.64 2cr4 s HIS 115 CO 0.41 -0.31 1.11 -1.25 -0.85 0.00 0.00 174.74 173.84 2cr4 s PRO 116 N 0.41 -0.85 0.18 8.40 0.04 -1.26 -2.12 135.00 139.80 2cr4 s PRO 116 Ca -0.14 0.07 -0.08 0.00 0.04 0.00 0.00 61.00 60.89 2cr4 s PRO 116 Cb -0.16 -1.63 -0.06 0.00 0.04 0.00 0.00 34.50 32.69 2cr4 s PRO 116 CO 0.06 -3.49 0.47 -0.47 0.04 0.00 0.00 177.00 173.61 2cr4 s TYR 117 N -3.00 3.46 0.00 0.56 5.04 0.25 -4.33 117.35 119.33 2cr4 s TYR 117 Ca 0.70 0.74 0.00 0.00 -2.44 0.00 0.00 57.07 56.07 2cr4 s TYR 117 Cb -0.12 -2.15 0.00 0.00 0.35 0.00 0.00 41.96 40.04 2cr4 s TYR 117 CO 0.56 0.36 0.00 0.41 -1.34 0.00 0.00 175.55 175.54 2cr4 n GLY 118 N 0.05 1.07 3.16 8.97 0.00 -1.26 -2.37 105.19 114.82 2cr4 n GLY 118 Ca -0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.65 2cr4 n GLY 118 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2cr4 n TYR 119 N 0.00 -1.87 -3.97 1.61 9.36 -1.26 -4.97 117.16 116.06 2cr4 n TYR 119 Ca 0.00 0.32 -0.31 0.00 3.32 0.00 0.00 57.90 61.23 2cr4 n TYR 119 Cb 0.00 -1.51 -0.15 0.00 -0.63 0.00 0.00 39.34 37.05 2cr4 n TYR 119 CO 0.00 0.00 0.00 -0.08 0.22 0.00 0.00 176.86 177.00 2cr4 s THR 120 N -2.14 1.73 -0.03 2.97 -1.32 -1.26 -4.98 115.64 110.60 2cr4 s THR 120 Ca 0.47 -1.45 -0.17 0.00 -1.21 0.00 0.00 61.69 59.33 2cr4 s THR 120 Cb -0.06 -2.00 -0.32 0.00 -1.51 0.00 0.00 72.50 68.61 2cr4 s THR 120 CO 0.68 -0.17 0.85 0.28 -2.21 0.00 0.00 174.62 174.06 2cr4 h SER 121 N 7.88 0.61 -0.85 8.08 0.02 -1.97 -3.48 113.55 123.84 2cr4 h SER 121 Ca -0.16 -0.92 0.00 0.00 -0.84 0.00 0.00 61.79 59.86 2cr4 h SER 121 Cb 1.06 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 63.40 2cr4 h SER 121 CO 0.44 1.60 0.00 0.61 -1.14 0.00 0.00 176.83 178.33 2cr4 n GLY 122 N 1.72 7.46 3.74 -3.77 0.00 -1.26 -5.14 105.19 107.94 2cr4 n GLY 122 Ca -0.18 -1.96 -0.30 0.00 0.00 0.00 0.00 46.02 43.58 2cr4 n GLY 122 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cr4 s PRO 123 N 1.05 1.64 0.02 1.61 0.04 -1.26 -5.07 135.00 133.02 2cr4 s PRO 123 Ca 0.00 0.95 0.05 0.00 0.04 0.00 0.00 61.00 62.04 2cr4 s PRO 123 Cb 0.00 -1.84 -0.02 0.00 0.04 0.00 0.00 34.50 32.68 2cr4 s PRO 123 CO 0.00 -2.01 -0.15 -1.12 0.04 0.00 0.00 177.00 173.76 2cr4 s SER 124 N -3.41 1.72 -1.77 6.66 0.01 -1.26 -4.79 113.70 110.86 2cr4 s SER 124 Ca 0.63 -0.37 -0.18 0.00 1.31 0.00 0.00 55.95 57.33 2cr4 s SER 124 Cb -0.18 -0.15 0.17 0.00 0.21 0.00 0.00 66.02 66.08 2cr4 s SER 124 CO 0.57 0.11 0.56 -1.54 0.41 0.00 0.00 173.24 173.34 2cr4 n SER 125 N 2.26 -1.75 0.00 2.44 3.41 -1.26 -5.25 113.62 113.47 2cr4 n SER 125 Ca -0.16 -1.18 0.00 0.00 -0.26 0.00 0.00 58.87 57.27 2cr4 n SER 125 Cb 0.55 -1.97 0.00 0.00 -0.26 0.00 0.00 64.21 62.53 2cr4 n SER 125 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49