FMO DATABASE

FMODB ID: JLG69

Calculation Name: 4G56-B-Xray372

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine

ligand 3-letter code: SAH

PDB ID: 4G56

Chain ID: B

ChEMBL ID:

UniProt ID: Q6NUA1

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4155690.227919
FMO2-HF: Nuclear repulsion	4042943.792793
FMO2-HF: Total energy	-112746.435126
FMO2-MP2: Total energy	-113075.290256

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:16:CYS)

Summations of interaction energy for fragment #1(B:16:CYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-21.161	-15.852	6.243	-5.485	-6.069	-0.063

Interaction energy analysis for fragmet #1(B:16:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.035

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	18	GLU	-1	-0.839	-0.865	2.251	-13.892	-10.997	2.960	-3.035	-2.821	-0.027
4	B	19	VAL	0	-0.017	-0.015	4.840	0.286	0.414	-0.001	-0.005	-0.122	0.000
5	B	20	GLN	0	0.070	0.034	6.154	0.034	0.034	0.000	0.000	0.000	0.000
6	B	21	ILE	0	0.029	0.014	8.709	-0.200	-0.200	0.000	0.000	0.000	0.000
7	B	22	GLY	0	0.008	0.013	10.622	0.273	0.273	0.000	0.000	0.000	0.000
8	B	23	ALA	0	0.030	0.007	13.754	0.178	0.178	0.000	0.000	0.000	0.000
9	B	24	VAL	0	0.010	0.012	14.540	-0.136	-0.136	0.000	0.000	0.000	0.000
10	B	25	ARG	1	0.827	0.919	16.830	0.741	0.741	0.000	0.000	0.000	0.000
11	B	26	TYR	0	0.013	-0.008	18.815	-0.026	-0.026	0.000	0.000	0.000	0.000
12	B	27	ARG	1	0.734	0.853	20.889	0.368	0.368	0.000	0.000	0.000	0.000
13	B	28	ARG	1	0.969	0.965	23.240	0.336	0.336	0.000	0.000	0.000	0.000
14	B	29	ASP	-1	-0.770	-0.865	22.571	-0.299	-0.299	0.000	0.000	0.000	0.000
15	B	30	GLY	0	-0.015	-0.002	22.904	0.019	0.019	0.000	0.000	0.000	0.000
16	B	31	ALA	0	-0.074	-0.028	18.565	-0.022	-0.022	0.000	0.000	0.000	0.000
17	B	32	LEU	0	0.017	0.001	13.311	0.011	0.011	0.000	0.000	0.000	0.000
18	B	33	LEU	0	-0.049	-0.007	14.654	-0.054	-0.054	0.000	0.000	0.000	0.000
19	B	34	LEU	0	0.016	-0.004	9.805	0.064	0.064	0.000	0.000	0.000	0.000
20	B	35	ALA	0	0.014	0.015	12.008	-0.062	-0.062	0.000	0.000	0.000	0.000
21	B	36	ALA	0	0.000	0.021	7.481	0.079	0.079	0.000	0.000	0.000	0.000
22	B	37	SER	0	0.060	0.010	9.377	0.022	0.022	0.000	0.000	0.000	0.000
23	B	38	SER	0	-0.081	-0.019	8.043	-0.034	-0.034	0.000	0.000	0.000	0.000
24	B	39	LEU	0	0.036	0.011	9.464	0.268	0.268	0.000	0.000	0.000	0.000
25	B	40	SER	0	-0.017	-0.011	11.332	0.207	0.207	0.000	0.000	0.000	0.000
26	B	41	SER	0	-0.037	-0.023	9.531	0.136	0.136	0.000	0.000	0.000	0.000
27	B	42	ARG	1	0.939	0.963	11.379	-0.170	-0.170	0.000	0.000	0.000	0.000
28	B	43	THR	0	-0.001	-0.011	9.343	0.158	0.158	0.000	0.000	0.000	0.000
29	B	44	TRP	0	-0.028	0.006	10.104	-0.214	-0.214	0.000	0.000	0.000	0.000
30	B	45	GLY	0	0.100	0.051	9.421	0.130	0.130	0.000	0.000	0.000	0.000
31	B	46	GLY	0	0.093	0.045	9.212	-0.142	-0.142	0.000	0.000	0.000	0.000
32	B	47	SER	0	-0.084	-0.074	6.946	0.058	0.058	0.000	0.000	0.000	0.000
33	B	48	ILE	0	0.019	0.022	9.252	0.020	0.020	0.000	0.000	0.000	0.000
34	B	49	TRP	0	-0.014	-0.030	3.852	0.282	0.485	0.001	-0.044	-0.161	0.000
35	B	50	VAL	0	0.003	0.001	10.487	0.149	0.149	0.000	0.000	0.000	0.000
36	B	51	PHE	0	0.027	-0.002	8.297	0.082	0.082	0.000	0.000	0.000	0.000
37	B	52	LYS	1	0.888	0.943	14.290	0.344	0.344	0.000	0.000	0.000	0.000
38	B	53	ASP	-1	-0.839	-0.923	16.254	-0.283	-0.283	0.000	0.000	0.000	0.000
39	B	54	PRO	0	-0.058	-0.009	14.823	-0.051	-0.051	0.000	0.000	0.000	0.000
40	B	55	GLU	-1	-0.902	-0.947	14.677	-0.251	-0.251	0.000	0.000	0.000	0.000
41	B	56	GLY	0	-0.036	-0.029	12.047	-0.106	-0.106	0.000	0.000	0.000	0.000
42	B	57	ALA	0	-0.044	-0.037	10.486	0.014	0.014	0.000	0.000	0.000	0.000
43	B	58	PRO	0	-0.052	-0.013	5.794	-0.136	-0.136	0.000	0.000	0.000	0.000
44	B	59	ASN	0	0.066	0.031	5.762	-0.465	-0.465	0.000	0.000	0.000	0.000
45	B	60	GLU	-1	-0.755	-0.907	2.402	-8.981	-7.170	3.285	-2.371	-2.725	-0.036
46	B	61	SER	0	-0.064	-0.034	5.340	0.703	0.740	-0.001	0.000	-0.036	0.000
47	B	62	LEU	0	-0.017	-0.007	7.867	0.162	0.162	0.000	0.000	0.000	0.000
48	B	63	CYS	0	-0.073	0.003	7.997	-0.025	-0.025	0.000	0.000	0.000	0.000
49	B	64	THR	0	-0.102	-0.053	10.701	0.185	0.185	0.000	0.000	0.000	0.000
50	B	65	ALA	0	-0.014	-0.031	11.688	0.135	0.135	0.000	0.000	0.000	0.000
51	B	66	GLY	0	0.047	0.024	8.140	-0.194	-0.194	0.000	0.000	0.000	0.000
52	B	67	VAL	0	-0.060	-0.026	9.153	0.343	0.343	0.000	0.000	0.000	0.000
53	B	68	GLN	0	0.010	0.004	4.233	0.639	0.734	-0.001	-0.016	-0.077	0.000
54	B	69	THR	0	-0.046	-0.017	8.737	0.369	0.369	0.000	0.000	0.000	0.000
55	B	70	GLU	-1	-0.824	-0.854	11.347	-0.403	-0.403	0.000	0.000	0.000	0.000
56	B	71	ALA	0	-0.035	-0.028	13.424	0.061	0.061	0.000	0.000	0.000	0.000
57	B	72	GLY	0	0.016	0.026	12.420	-0.202	-0.202	0.000	0.000	0.000	0.000
58	B	73	VAL	0	-0.048	-0.040	12.677	0.143	0.143	0.000	0.000	0.000	0.000
59	B	74	THR	0	-0.032	-0.040	14.625	-0.092	-0.092	0.000	0.000	0.000	0.000
60	B	75	ASP	-1	-0.793	-0.906	17.312	-0.620	-0.620	0.000	0.000	0.000	0.000
61	B	76	VAL	0	-0.036	-0.020	15.608	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	77	ALA	0	-0.003	-0.006	18.836	0.047	0.047	0.000	0.000	0.000	0.000
63	B	78	TRP	0	0.004	-0.012	17.979	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	79	VAL	0	-0.008	0.002	22.568	0.030	0.030	0.000	0.000	0.000	0.000
65	B	80	SER	0	-0.021	-0.023	24.802	0.015	0.015	0.000	0.000	0.000	0.000
66	B	81	GLU	-1	-0.866	-0.932	24.426	-0.286	-0.286	0.000	0.000	0.000	0.000
67	B	82	LYS	1	0.909	0.947	18.981	0.257	0.257	0.000	0.000	0.000	0.000
68	B	83	GLY	0	0.019	0.008	20.814	-0.020	-0.020	0.000	0.000	0.000	0.000
69	B	84	ILE	0	0.025	0.018	16.480	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	85	LEU	0	0.007	0.000	19.834	0.010	0.010	0.000	0.000	0.000	0.000
71	B	86	VAL	0	-0.017	-0.007	15.902	-0.058	-0.058	0.000	0.000	0.000	0.000
72	B	87	ALA	0	0.031	0.034	18.921	0.073	0.073	0.000	0.000	0.000	0.000
73	B	88	SER	0	0.062	0.020	17.026	-0.115	-0.115	0.000	0.000	0.000	0.000
74	B	89	ASP	-1	-0.813	-0.923	16.074	-0.748	-0.748	0.000	0.000	0.000	0.000
75	B	90	SER	0	-0.140	-0.082	18.618	0.054	0.054	0.000	0.000	0.000	0.000
76	B	91	GLY	0	0.064	0.034	20.293	0.044	0.044	0.000	0.000	0.000	0.000
77	B	92	ALA	0	-0.027	-0.015	20.353	0.041	0.041	0.000	0.000	0.000	0.000
78	B	93	VAL	0	0.005	0.001	21.131	-0.050	-0.050	0.000	0.000	0.000	0.000
79	B	94	GLU	-1	-0.938	-0.978	16.731	-0.586	-0.586	0.000	0.000	0.000	0.000
80	B	95	LEU	0	-0.023	0.000	20.670	-0.017	-0.017	0.000	0.000	0.000	0.000
81	B	96	TRP	0	-0.027	-0.011	14.507	0.076	0.076	0.000	0.000	0.000	0.000
82	B	105	LEU	0	-0.023	-0.016	11.973	0.042	0.042	0.000	0.000	0.000	0.000
83	B	106	VAL	0	-0.033	-0.012	15.434	0.029	0.029	0.000	0.000	0.000	0.000
84	B	107	ASN	0	0.027	0.028	17.589	0.037	0.037	0.000	0.000	0.000	0.000
85	B	108	LYS	1	0.832	0.912	19.264	0.246	0.246	0.000	0.000	0.000	0.000
86	B	109	PHE	0	0.015	-0.020	22.522	0.041	0.041	0.000	0.000	0.000	0.000
87	B	110	ALA	0	0.098	0.048	20.587	-0.037	-0.037	0.000	0.000	0.000	0.000
88	B	111	LYS	1	0.855	0.945	22.515	0.233	0.233	0.000	0.000	0.000	0.000
89	B	112	TYR	0	-0.039	-0.060	19.532	0.001	0.001	0.000	0.000	0.000	0.000
90	B	113	GLU	-1	-0.931	-0.975	25.448	-0.192	-0.192	0.000	0.000	0.000	0.000
91	B	114	HIS	0	-0.115	-0.071	25.660	0.006	0.006	0.000	0.000	0.000	0.000
92	B	115	ASP	-1	-0.908	-0.943	26.601	-0.217	-0.217	0.000	0.000	0.000	0.000
93	B	116	ASP	-1	-0.898	-0.938	25.127	-0.334	-0.334	0.000	0.000	0.000	0.000
94	B	117	ILE	0	-0.058	-0.044	19.853	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	118	VAL	0	-0.018	-0.002	22.074	0.028	0.028	0.000	0.000	0.000	0.000
96	B	119	LYS	1	0.898	0.979	21.468	0.337	0.337	0.000	0.000	0.000	0.000
97	B	120	THR	0	-0.013	0.022	21.992	-0.020	-0.020	0.000	0.000	0.000	0.000
98	B	121	LEU	0	0.001	-0.008	21.607	0.039	0.039	0.000	0.000	0.000	0.000
99	B	122	SER	0	-0.005	0.023	24.683	-0.011	-0.011	0.000	0.000	0.000	0.000
100	B	123	VAL	0	-0.025	-0.026	25.304	0.022	0.022	0.000	0.000	0.000	0.000
101	B	124	PHE	0	0.000	0.006	28.221	0.001	0.001	0.000	0.000	0.000	0.000
102	B	125	SER	0	-0.010	-0.014	30.714	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	126	ASP	-1	-0.770	-0.825	32.228	-0.207	-0.207	0.000	0.000	0.000	0.000
104	B	127	GLY	0	-0.027	-0.007	29.709	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	128	THR	0	-0.108	-0.114	29.703	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	129	GLN	0	0.000	0.000	31.900	0.012	0.012	0.000	0.000	0.000	0.000
107	B	130	ALA	0	0.006	-0.011	27.822	-0.017	-0.017	0.000	0.000	0.000	0.000
108	B	131	VAL	0	-0.018	0.014	29.597	0.020	0.020	0.000	0.000	0.000	0.000
109	B	132	SER	0	-0.001	-0.008	26.835	-0.033	-0.033	0.000	0.000	0.000	0.000
110	B	133	GLY	0	0.035	0.005	26.760	0.033	0.033	0.000	0.000	0.000	0.000
111	B	134	GLY	0	0.047	0.033	25.895	-0.040	-0.040	0.000	0.000	0.000	0.000
112	B	135	LYS	1	0.930	0.976	24.236	0.367	0.367	0.000	0.000	0.000	0.000
113	B	136	ASP	-1	-0.784	-0.875	27.321	-0.259	-0.259	0.000	0.000	0.000	0.000
114	B	137	PHE	0	-0.050	-0.024	30.128	0.023	0.023	0.000	0.000	0.000	0.000
115	B	138	SER	0	-0.047	-0.011	30.953	0.008	0.008	0.000	0.000	0.000	0.000
116	B	139	VAL	0	0.021	-0.005	30.995	-0.018	-0.018	0.000	0.000	0.000	0.000
117	B	140	LYS	1	0.869	0.943	29.353	0.256	0.256	0.000	0.000	0.000	0.000
118	B	141	VAL	0	-0.004	0.014	31.095	-0.015	-0.015	0.000	0.000	0.000	0.000
119	B	142	TRP	0	-0.023	-0.037	27.132	0.017	0.017	0.000	0.000	0.000	0.000
120	B	143	ASP	-1	-0.824	-0.927	31.378	-0.175	-0.175	0.000	0.000	0.000	0.000
121	B	144	LEU	0	-0.039	-0.033	26.771	0.000	0.000	0.000	0.000	0.000	0.000
122	B	145	SER	0	-0.037	-0.015	29.391	0.001	0.001	0.000	0.000	0.000	0.000
123	B	146	GLN	0	-0.045	-0.020	32.021	0.014	0.014	0.000	0.000	0.000	0.000
124	B	147	LYS	1	0.847	0.954	26.877	0.193	0.193	0.000	0.000	0.000	0.000
125	B	148	ALA	0	0.021	-0.003	29.615	0.001	0.001	0.000	0.000	0.000	0.000
126	B	149	VAL	0	0.037	0.032	31.116	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	150	LEU	0	-0.019	-0.002	32.594	0.016	0.016	0.000	0.000	0.000	0.000
128	B	151	LYS	1	0.898	0.941	35.594	0.172	0.172	0.000	0.000	0.000	0.000
129	B	152	SER	0	0.036	0.025	34.361	-0.018	-0.018	0.000	0.000	0.000	0.000
130	B	153	TYR	0	-0.033	-0.026	35.380	0.016	0.016	0.000	0.000	0.000	0.000
131	B	154	ASN	0	0.056	0.031	35.570	-0.021	-0.021	0.000	0.000	0.000	0.000
132	B	155	ALA	0	-0.020	-0.013	37.170	0.010	0.010	0.000	0.000	0.000	0.000
133	B	156	HIS	0	0.005	0.012	34.193	0.003	0.003	0.000	0.000	0.000	0.000
134	B	157	SER	0	-0.046	-0.024	36.318	0.002	0.002	0.000	0.000	0.000	0.000
135	B	158	SER	0	0.023	0.009	32.896	0.003	0.003	0.000	0.000	0.000	0.000
136	B	159	GLU	-1	-0.866	-0.942	26.834	-0.331	-0.331	0.000	0.000	0.000	0.000
137	B	160	VAL	0	-0.039	-0.010	29.099	0.008	0.008	0.000	0.000	0.000	0.000
138	B	161	ASN	0	-0.053	-0.043	26.786	-0.044	-0.044	0.000	0.000	0.000	0.000
139	B	162	CYS	0	-0.023	0.001	25.944	-0.027	-0.027	0.000	0.000	0.000	0.000
140	B	163	VAL	0	0.019	-0.001	27.564	0.036	0.036	0.000	0.000	0.000	0.000
141	B	164	ALA	0	0.014	0.005	28.403	-0.021	-0.021	0.000	0.000	0.000	0.000
142	B	165	ALA	0	0.017	0.009	30.611	0.025	0.025	0.000	0.000	0.000	0.000
143	B	166	CYS	0	-0.047	-0.008	32.626	0.000	0.000	0.000	0.000	0.000	0.000
144	B	167	PRO	0	0.035	0.010	34.356	0.002	0.002	0.000	0.000	0.000	0.000
145	B	168	GLY	0	0.013	0.002	35.674	0.012	0.012	0.000	0.000	0.000	0.000
146	B	169	LYS	1	0.878	0.929	37.695	0.168	0.168	0.000	0.000	0.000	0.000
147	B	170	ASP	-1	-0.844	-0.911	36.859	-0.186	-0.186	0.000	0.000	0.000	0.000
148	B	171	THR	0	-0.078	-0.041	37.921	0.000	0.000	0.000	0.000	0.000	0.000
149	B	172	ILE	0	-0.022	-0.008	38.535	0.003	0.003	0.000	0.000	0.000	0.000
150	B	173	PHE	0	-0.007	0.000	33.650	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	174	LEU	0	0.016	0.003	33.651	0.013	0.013	0.000	0.000	0.000	0.000
152	B	175	SER	0	0.027	0.012	32.231	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	176	CYS	0	-0.019	0.029	30.730	0.013	0.013	0.000	0.000	0.000	0.000
154	B	177	GLY	0	0.046	0.021	30.921	-0.021	-0.021	0.000	0.000	0.000	0.000
155	B	178	GLU	-1	-0.806	-0.917	28.868	-0.279	-0.279	0.000	0.000	0.000	0.000
156	B	179	ASP	-1	-0.875	-0.936	32.321	-0.194	-0.194	0.000	0.000	0.000	0.000
157	B	180	GLY	0	0.029	0.019	34.991	0.013	0.013	0.000	0.000	0.000	0.000
158	B	181	ARG	1	0.809	0.916	36.220	0.177	0.177	0.000	0.000	0.000	0.000
159	B	182	ILE	0	0.082	0.026	35.391	-0.015	-0.015	0.000	0.000	0.000	0.000
160	B	183	LEU	0	-0.068	-0.036	36.542	0.015	0.015	0.000	0.000	0.000	0.000
161	B	184	LEU	0	0.020	0.002	37.312	-0.010	-0.010	0.000	0.000	0.000	0.000
162	B	185	TRP	0	-0.071	-0.046	36.387	0.016	0.016	0.000	0.000	0.000	0.000
163	B	186	ASP	-1	-0.775	-0.924	39.761	-0.141	-0.141	0.000	0.000	0.000	0.000
164	B	187	THR	0	-0.039	-0.022	38.901	0.006	0.006	0.000	0.000	0.000	0.000
165	B	188	ARG	1	0.886	0.951	42.096	0.142	0.142	0.000	0.000	0.000	0.000
166	B	189	LYS	1	0.905	0.969	45.164	0.138	0.138	0.000	0.000	0.000	0.000
167	B	190	PRO	0	0.016	0.007	45.698	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	191	LYS	1	0.914	0.944	45.524	0.111	0.111	0.000	0.000	0.000	0.000
169	B	192	PRO	0	-0.030	-0.007	41.215	0.001	0.001	0.000	0.000	0.000	0.000
170	B	193	ALA	0	0.041	0.033	40.002	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	194	THR	0	-0.060	-0.028	41.424	0.012	0.012	0.000	0.000	0.000	0.000
172	B	195	ARG	1	0.845	0.920	41.235	0.133	0.133	0.000	0.000	0.000	0.000
173	B	196	ILE	0	-0.028	-0.011	39.986	0.008	0.008	0.000	0.000	0.000	0.000
174	B	197	ASP	-1	-0.810	-0.884	41.209	-0.148	-0.148	0.000	0.000	0.000	0.000
175	B	198	PHE	0	0.003	-0.016	37.431	0.003	0.003	0.000	0.000	0.000	0.000
176	B	199	CYS	0	-0.053	-0.016	43.452	0.000	0.000	0.000	0.000	0.000	0.000
177	B	200	ALA	0	0.022	0.001	40.911	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	201	SER	0	-0.029	-0.007	39.340	-0.008	-0.008	0.000	0.000	0.000	0.000
179	B	202	ASP	-1	-0.905	-0.952	40.160	-0.143	-0.143	0.000	0.000	0.000	0.000
180	B	203	THR	0	-0.058	-0.022	34.480	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	204	ILE	0	0.036	0.025	31.232	0.005	0.005	0.000	0.000	0.000	0.000
182	B	205	PRO	0	-0.027	-0.003	32.275	-0.012	-0.012	0.000	0.000	0.000	0.000
183	B	206	THR	0	0.033	0.013	26.833	0.000	0.000	0.000	0.000	0.000	0.000
184	B	207	SER	0	-0.022	-0.039	26.143	-0.037	-0.037	0.000	0.000	0.000	0.000
185	B	208	VAL	0	-0.021	-0.028	28.395	0.025	0.025	0.000	0.000	0.000	0.000
186	B	209	THR	0	0.015	0.004	29.166	-0.013	-0.013	0.000	0.000	0.000	0.000
187	B	210	TRP	0	0.008	-0.007	31.140	0.025	0.025	0.000	0.000	0.000	0.000
188	B	211	HIS	0	0.002	-0.004	33.360	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	212	PRO	0	-0.058	-0.019	33.434	0.008	0.008	0.000	0.000	0.000	0.000
190	B	213	GLU	-1	-0.911	-0.957	35.765	-0.179	-0.179	0.000	0.000	0.000	0.000
191	B	214	LYS	1	0.882	0.938	39.172	0.162	0.162	0.000	0.000	0.000	0.000
192	B	215	ASP	-1	-0.928	-0.947	40.542	-0.145	-0.145	0.000	0.000	0.000	0.000
193	B	216	ASP	-1	-0.964	-0.985	41.803	-0.141	-0.141	0.000	0.000	0.000	0.000
194	B	217	THR	0	-0.010	-0.007	39.128	0.006	0.006	0.000	0.000	0.000	0.000
195	B	218	PHE	0	-0.033	-0.012	34.875	-0.007	-0.007	0.000	0.000	0.000	0.000
196	B	219	ALA	0	0.042	0.031	33.315	0.010	0.010	0.000	0.000	0.000	0.000
197	B	220	CYS	0	-0.051	-0.028	32.191	-0.014	-0.014	0.000	0.000	0.000	0.000
198	B	221	GLY	0	0.060	0.027	30.535	0.008	0.008	0.000	0.000	0.000	0.000
199	B	222	ASP	-1	-0.787	-0.888	31.054	-0.226	-0.226	0.000	0.000	0.000	0.000
200	B	223	GLU	-1	-0.827	-0.936	29.016	-0.263	-0.263	0.000	0.000	0.000	0.000
201	B	224	THR	0	-0.123	-0.051	29.945	0.005	0.005	0.000	0.000	0.000	0.000
202	B	225	GLY	0	0.051	0.022	30.071	0.003	0.003	0.000	0.000	0.000	0.000
203	B	226	ASN	0	-0.093	-0.049	31.112	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	227	VAL	0	-0.021	-0.021	30.821	-0.015	-0.015	0.000	0.000	0.000	0.000
205	B	228	SER	0	-0.020	-0.027	33.534	0.018	0.018	0.000	0.000	0.000	0.000
206	B	229	LEU	0	-0.010	0.013	35.975	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	230	VAL	0	0.007	-0.010	38.020	0.012	0.012	0.000	0.000	0.000	0.000
208	B	231	ASN	0	-0.007	-0.003	40.046	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	232	ILE	0	0.004	-0.005	40.333	0.003	0.003	0.000	0.000	0.000	0.000
210	B	233	LYS	1	0.917	0.953	43.447	0.115	0.115	0.000	0.000	0.000	0.000
211	B	234	ASN	0	-0.064	-0.025	46.503	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	235	PRO	0	0.110	0.054	44.759	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	236	ASP	-1	-0.942	-0.973	45.839	-0.114	-0.114	0.000	0.000	0.000	0.000
214	B	237	SER	0	-0.097	-0.060	47.141	0.000	0.000	0.000	0.000	0.000	0.000
215	B	238	ALA	0	-0.017	0.004	41.887	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	239	GLN	0	0.020	0.018	40.258	0.000	0.000	0.000	0.000	0.000	0.000
217	B	240	THR	0	0.016	-0.004	38.435	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	241	SER	0	0.028	0.005	36.099	0.007	0.007	0.000	0.000	0.000	0.000
219	B	242	ALA	0	0.033	0.041	34.939	-0.013	-0.013	0.000	0.000	0.000	0.000
220	B	243	VAL	0	-0.036	-0.016	30.411	0.002	0.002	0.000	0.000	0.000	0.000
221	B	244	HIS	1	0.743	0.858	26.264	0.306	0.306	0.000	0.000	0.000	0.000
222	B	245	SER	0	-0.030	-0.011	28.883	0.012	0.012	0.000	0.000	0.000	0.000
223	B	246	GLN	0	-0.020	0.005	24.424	0.017	0.017	0.000	0.000	0.000	0.000
224	B	247	ASN	0	0.121	0.059	25.142	0.016	0.016	0.000	0.000	0.000	0.000
225	B	248	ILE	0	-0.084	-0.013	25.046	-0.029	-0.029	0.000	0.000	0.000	0.000
226	B	249	THR	0	-0.005	-0.021	20.652	0.009	0.009	0.000	0.000	0.000	0.000
227	B	250	GLY	0	0.012	0.003	21.950	-0.048	-0.048	0.000	0.000	0.000	0.000
228	B	251	LEU	0	-0.032	-0.014	24.006	0.027	0.027	0.000	0.000	0.000	0.000
229	B	252	ALA	0	-0.006	0.005	25.101	-0.004	-0.004	0.000	0.000	0.000	0.000
230	B	253	TYR	0	0.076	0.042	27.204	0.009	0.009	0.000	0.000	0.000	0.000
231	B	254	SER	0	0.000	0.026	29.441	-0.012	-0.012	0.000	0.000	0.000	0.000
232	B	255	TYR	0	-0.042	-0.024	25.965	0.007	0.007	0.000	0.000	0.000	0.000
233	B	256	HIS	0	-0.056	-0.048	32.094	0.014	0.014	0.000	0.000	0.000	0.000
234	B	257	SER	0	0.028	0.014	35.487	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	258	SER	0	-0.005	-0.011	39.060	0.003	0.003	0.000	0.000	0.000	0.000
236	B	259	PRO	0	-0.072	-0.014	33.817	0.000	0.000	0.000	0.000	0.000	0.000
237	B	260	PHE	0	0.013	0.009	31.956	0.007	0.007	0.000	0.000	0.000	0.000
238	B	261	LEU	0	0.006	-0.008	29.896	-0.013	-0.013	0.000	0.000	0.000	0.000
239	B	262	ALA	0	0.007	-0.001	25.954	0.005	0.005	0.000	0.000	0.000	0.000
240	B	263	SER	0	-0.013	-0.010	26.906	-0.014	-0.014	0.000	0.000	0.000	0.000
241	B	264	ILE	0	0.006	0.000	20.354	0.011	0.011	0.000	0.000	0.000	0.000
242	B	265	SER	0	-0.015	-0.022	23.171	0.019	0.019	0.000	0.000	0.000	0.000
243	B	266	GLU	-1	-0.889	-0.948	21.729	-0.448	-0.448	0.000	0.000	0.000	0.000
244	B	267	ASP	-1	-0.753	-0.855	22.838	-0.318	-0.318	0.000	0.000	0.000	0.000
245	B	268	CYS	0	-0.088	-0.036	20.395	0.007	0.007	0.000	0.000	0.000	0.000
246	B	269	THR	0	-0.078	-0.050	21.611	0.019	0.019	0.000	0.000	0.000	0.000
247	B	270	VAL	0	-0.006	-0.006	21.514	-0.018	-0.018	0.000	0.000	0.000	0.000
248	B	271	ALA	0	0.014	0.001	24.401	0.026	0.026	0.000	0.000	0.000	0.000
249	B	272	VAL	0	-0.033	0.001	27.819	-0.017	-0.017	0.000	0.000	0.000	0.000
250	B	273	LEU	0	0.004	0.017	30.207	0.015	0.015	0.000	0.000	0.000	0.000
251	B	274	ASP	-1	-0.774	-0.924	33.789	-0.173	-0.173	0.000	0.000	0.000	0.000
252	B	275	ALA	0	-0.026	-0.009	36.348	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	276	ASP	-1	-0.996	-0.985	38.813	-0.133	-0.133	0.000	0.000	0.000	0.000
254	B	277	PHE	0	-0.059	-0.029	35.781	0.000	0.000	0.000	0.000	0.000	0.000
255	B	278	SER	0	-0.011	-0.018	37.814	0.006	0.006	0.000	0.000	0.000	0.000
256	B	279	GLU	-1	-0.877	-0.919	31.783	-0.218	-0.218	0.000	0.000	0.000	0.000
257	B	280	VAL	0	-0.054	-0.016	33.034	0.010	0.010	0.000	0.000	0.000	0.000
258	B	281	PHE	0	-0.037	-0.028	24.921	0.005	0.005	0.000	0.000	0.000	0.000
259	B	282	ARG	1	0.856	0.908	27.670	0.242	0.242	0.000	0.000	0.000	0.000
260	B	283	ASP	-1	-0.850	-0.898	21.957	-0.349	-0.349	0.000	0.000	0.000	0.000
261	B	284	LEU	0	0.021	-0.004	23.569	-0.018	-0.018	0.000	0.000	0.000	0.000
262	B	285	SER	0	-0.044	-0.033	19.948	0.020	0.020	0.000	0.000	0.000	0.000
263	B	286	HIS	1	0.774	0.886	15.873	0.640	0.640	0.000	0.000	0.000	0.000
264	B	287	ARG	1	0.771	0.874	16.014	0.382	0.382	0.000	0.000	0.000	0.000
265	B	288	ASP	-1	-0.816	-0.896	14.589	-0.675	-0.675	0.000	0.000	0.000	0.000
266	B	289	PHE	0	0.030	-0.005	16.997	0.024	0.024	0.000	0.000	0.000	0.000
267	B	290	VAL	0	-0.054	-0.020	16.346	-0.108	-0.108	0.000	0.000	0.000	0.000
268	B	291	THR	0	0.006	-0.015	14.410	0.068	0.068	0.000	0.000	0.000	0.000
269	B	292	GLY	0	0.037	0.009	17.149	0.038	0.038	0.000	0.000	0.000	0.000
270	B	293	VAL	0	-0.002	-0.025	18.400	0.021	0.021	0.000	0.000	0.000	0.000
271	B	294	ALA	0	-0.042	-0.010	20.927	0.018	0.018	0.000	0.000	0.000	0.000
272	B	295	TRP	0	0.039	-0.008	22.627	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	296	SER	0	-0.027	-0.015	23.299	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	297	PRO	0	-0.027	-0.022	24.386	0.022	0.022	0.000	0.000	0.000	0.000
275	B	298	LEU	0	-0.032	-0.005	24.175	0.021	0.021	0.000	0.000	0.000	0.000
276	B	299	ASP	-1	-0.785	-0.857	26.519	-0.207	-0.207	0.000	0.000	0.000	0.000
277	B	300	HIS	0	-0.017	-0.006	27.563	-0.009	-0.009	0.000	0.000	0.000	0.000
278	B	301	SER	0	-0.005	-0.032	29.149	0.005	0.005	0.000	0.000	0.000	0.000
279	B	302	LYS	1	0.945	0.991	20.227	0.369	0.369	0.000	0.000	0.000	0.000
280	B	303	PHE	0	0.010	-0.002	23.542	-0.014	-0.014	0.000	0.000	0.000	0.000
281	B	304	THR	0	-0.010	0.001	17.036	0.019	0.019	0.000	0.000	0.000	0.000
282	B	305	THR	0	-0.016	0.001	18.619	-0.006	-0.006	0.000	0.000	0.000	0.000
283	B	306	VAL	0	-0.007	-0.007	13.282	-0.007	-0.007	0.000	0.000	0.000	0.000
284	B	307	GLY	0	0.067	0.040	13.361	0.121	0.121	0.000	0.000	0.000	0.000
285	B	308	TRP	0	-0.007	0.010	11.556	-0.222	-0.222	0.000	0.000	0.000	0.000
286	B	309	ASP	-1	-0.786	-0.889	11.119	-0.872	-0.872	0.000	0.000	0.000	0.000
287	B	310	HIS	0	0.015	-0.002	3.639	1.419	1.559	0.000	-0.014	-0.127	0.000
288	B	311	LYS	1	0.881	0.961	9.271	0.744	0.744	0.000	0.000	0.000	0.000
289	B	312	VAL	0	0.027	0.002	11.376	-0.038	-0.038	0.000	0.000	0.000	0.000
290	B	313	LEU	0	-0.047	-0.011	14.126	0.092	0.092	0.000	0.000	0.000	0.000
291	B	314	HIS	0	0.039	0.013	15.960	0.017	0.017	0.000	0.000	0.000	0.000
292	B	315	HIS	0	0.012	0.015	20.335	0.060	0.060	0.000	0.000	0.000	0.000
293	B	316	HIS	0	0.003	-0.009	23.888	-0.013	-0.013	0.000	0.000	0.000	0.000
294	B	317	LEU	0	-0.027	-0.001	27.232	0.008	0.008	0.000	0.000	0.000	0.000
295	B	318	PRO	0	-0.001	0.009	30.654	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:16:CYS)