FMO DATABASE

FMODB ID: MVM6Z

Calculation Name: 5H0J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H0J

Chain ID: A

ChEMBL ID:

UniProt ID: C6Y1J8

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3170814.920292
FMO2-HF: Nuclear repulsion	3075960.389369
FMO2-HF: Total energy	-94854.530923
FMO2-MP2: Total energy	-95129.544237

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-9.538	-3.401	8.912	-4.571	-10.478	-0.03

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / 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	A	3	THR	0	-0.019	-0.013	3.847	-1.291	0.266	-0.017	-0.675	-0.865	0.000
4	A	4	PHE	0	-0.008	-0.022	4.127	-1.192	-1.102	0.000	-0.043	-0.047	0.000
5	A	5	ALA	0	0.030	0.002	5.999	-0.154	-0.154	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.809	-0.884	2.146	-3.639	-3.741	3.496	-1.026	-2.368	-0.003
7	A	7	LYS	1	0.852	0.930	2.742	-2.590	-0.102	1.972	-1.434	-3.026	-0.015
8	A	8	VAL	0	-0.016	0.001	3.352	0.704	0.633	0.036	0.259	-0.224	0.000
9	A	9	ILE	0	-0.003	0.002	5.116	0.311	0.311	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.020	-0.019	2.336	-4.780	-2.868	3.425	-1.598	-3.739	-0.012
11	A	11	PHE	0	-0.017	-0.026	4.285	0.656	0.919	0.000	-0.054	-0.209	0.000
12	A	12	ASN	0	0.004	0.000	6.932	0.390	0.390	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.867	0.918	4.844	2.965	2.965	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.822	-0.895	6.207	-0.452	-0.452	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.092	-0.026	8.928	0.187	0.187	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.014	0.002	12.030	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.063	-0.050	15.174	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.021	0.006	17.047	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.018	0.020	19.813	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.027	-0.012	22.891	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.015	0.005	26.370	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.012	0.007	25.367	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.009	-0.007	29.233	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.054	0.017	32.283	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.011	0.015	33.809	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.076	-0.036	28.313	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.883	0.935	26.564	0.177	0.177	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.011	0.001	20.376	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.039	0.014	21.555	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.029	-0.013	15.094	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.083	0.031	16.838	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.003	-0.001	12.362	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.774	0.885	11.258	0.657	0.657	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.877	-0.896	16.356	-0.245	-0.245	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.037	-0.021	18.387	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.824	-0.913	16.310	-0.422	-0.422	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.014	-0.008	15.692	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.015	-0.014	15.287	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.010	0.001	8.651	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.085	0.045	11.839	-0.178	-0.178	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.012	0.007	13.955	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.029	-0.015	9.582	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.843	-0.920	7.644	-1.933	-1.933	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.010	0.004	10.728	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.012	-0.009	13.506	0.057	0.057	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.022	-0.017	9.108	0.066	0.066	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.034	0.006	6.605	0.234	0.234	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.885	0.969	11.080	0.508	0.508	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.010	-0.025	13.488	0.084	0.084	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.056	-0.066	9.437	0.055	0.055	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.001	0.016	8.915	-0.235	-0.235	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.722	-0.863	9.539	-0.371	-0.371	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.010	-0.029	7.234	-0.171	-0.171	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.035	0.003	10.430	0.095	0.095	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.016	-0.006	12.492	-0.094	-0.094	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.780	0.881	12.306	0.601	0.601	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.020	0.012	15.166	0.021	0.021	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.012	0.008	15.029	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.007	0.009	17.631	0.050	0.050	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.002	0.003	18.026	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.038	0.019	20.792	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.067	-0.029	22.772	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.002	-0.029	21.116	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.013	0.024	18.412	0.015	0.015	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.009	0.011	21.369	0.029	0.029	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.830	0.857	23.213	0.219	0.219	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.046	-0.014	25.056	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.014	-0.005	24.804	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.001	-0.028	20.315	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.018	0.004	19.983	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.052	-0.037	20.723	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.009	-0.021	18.979	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.011	0.004	15.539	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.019	0.005	14.530	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.005	-0.016	15.801	0.073	0.073	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.002	-0.007	18.852	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.035	0.073	19.817	0.028	0.028	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.740	-0.824	21.372	-0.279	-0.279	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.026	0.006	23.685	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.941	0.988	24.653	0.191	0.191	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.830	0.876	24.441	0.239	0.239	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.016	0.011	18.752	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.005	0.013	22.575	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.094	-0.102	25.268	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.838	-0.877	24.142	-0.218	-0.218	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.069	-0.018	20.003	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.037	-0.002	21.371	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.013	0.008	17.192	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.005	-0.009	20.858	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.019	-0.028	21.450	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.022	0.012	23.062	0.036	0.036	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.042	0.026	24.672	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.951	0.981	27.346	0.224	0.224	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.063	0.039	27.788	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.026	-0.018	27.075	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.048	0.033	27.916	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.759	-0.885	24.546	-0.289	-0.289	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.027	-0.025	28.811	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.001	-0.014	26.765	0.011	0.011	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.048	0.012	24.420	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.051	-0.022	26.408	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.008	0.004	28.474	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.005	-0.001	22.963	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.082	0.007	20.574	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.821	-0.881	26.617	-0.153	-0.153	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.063	-0.008	24.543	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.008	0.004	21.703	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.037	-0.034	25.726	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.015	-0.001	28.145	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.064	-0.035	23.633	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.007	0.010	27.177	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.011	0.016	25.317	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.014	-0.030	20.754	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.936	-0.966	18.845	-0.319	-0.319	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.038	0.018	19.210	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.000	0.002	20.215	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.004	-0.027	15.833	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.840	0.946	14.425	0.363	0.363	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.006	0.001	16.533	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.022	-0.013	17.691	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.005	0.008	11.702	-0.077	-0.077	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.008	0.005	15.335	0.056	0.056	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.037	0.017	14.170	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.035	-0.046	16.602	0.039	0.039	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.005	0.011	18.075	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	CYS	0	-0.017	0.026	19.195	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.041	0.035	14.680	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.007	-0.005	16.331	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.045	0.025	19.010	0.023	0.023	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.017	-0.003	22.546	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.001	0.008	25.887	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.026	0.004	28.661	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.003	0.001	31.909	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.002	0.018	34.801	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.044	0.009	38.499	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.006	0.007	40.343	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.061	0.036	38.093	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.883	0.936	35.296	0.130	0.130	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.793	-0.891	29.092	-0.198	-0.198	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.889	0.953	32.702	0.124	0.124	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.007	-0.002	27.229	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.008	-0.002	28.371	0.013	0.013	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.002	-0.010	27.185	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.025	-0.010	24.422	0.019	0.019	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.005	0.007	26.702	0.012	0.012	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.809	-0.908	29.961	-0.132	-0.132	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.001	0.005	32.064	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.902	0.936	32.258	0.083	0.083	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.033	0.017	32.699	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.002	0.010	27.253	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.789	-0.894	28.000	-0.104	-0.104	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.934	0.960	27.746	0.060	0.060	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.030	-0.002	27.877	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.026	0.007	23.337	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.039	-0.017	23.092	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.796	-0.924	22.452	-0.074	-0.074	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.005	0.006	16.348	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.031	-0.017	18.427	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.026	-0.002	19.111	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.799	-0.889	16.161	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.027	-0.005	14.380	-0.073	-0.073	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.022	-0.012	14.348	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.877	0.921	14.409	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.922	0.979	9.139	0.574	0.574	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.013	0.003	10.313	-0.166	-0.166	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.009	0.002	11.739	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.057	-0.039	8.552	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.001	0.016	6.842	-0.114	-0.114	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.027	0.022	8.348	-0.120	-0.120	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.028	-0.007	11.187	0.021	0.021	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.037	0.019	14.464	0.052	0.052	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.009	0.003	17.514	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.795	-0.856	19.850	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.008	-0.019	22.059	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.072	-0.009	20.223	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.050	0.016	21.936	0.022	0.022	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.011	0.016	23.054	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.014	0.016	23.808	0.017	0.017	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	-0.029	26.479	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.007	0.013	29.377	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.014	0.025	32.400	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.874	0.913	31.596	0.121	0.121	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.010	-0.002	24.683	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.731	-0.873	27.768	-0.113	-0.113	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.784	0.886	29.540	0.110	0.110	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.014	-0.003	24.160	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.058	0.011	22.400	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.001	0.010	26.279	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.886	0.962	28.745	0.103	0.103	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.003	-0.001	22.766	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.006	-0.012	24.341	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.000	0.005	25.879	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.027	-0.004	26.783	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.009	-0.021	22.437	0.008	0.008	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.854	0.938	23.201	0.040	0.040	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.020	0.010	19.047	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.005	-0.005	18.337	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.877	0.948	22.861	0.080	0.080	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.865	0.919	25.430	0.107	0.107	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.007	-0.011	24.411	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.008	0.008	26.209	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.006	0.005	27.171	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.003	0.000	26.816	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.782	-0.885	29.888	-0.132	-0.132	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.040	0.033	26.003	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.083	0.041	26.262	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.881	0.940	29.592	0.182	0.182	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.010	-0.008	31.458	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.020	0.008	31.071	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.015	-0.011	32.206	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.027	0.019	34.965	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.001	0.002	36.766	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.886	0.955	37.039	0.108	0.108	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.025	0.003	37.294	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.023	0.009	38.777	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.018	-0.009	39.584	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.823	0.889	34.311	0.150	0.150	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.029	0.007	35.227	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.068	0.040	35.950	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.032	-0.025	33.302	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.001	0.009	31.287	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.809	-0.893	31.617	-0.122	-0.122	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.836	0.912	32.870	0.120	0.120	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.026	-0.043	26.215	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.041	0.024	28.634	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.061	-0.035	29.712	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.003	-0.001	28.763	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.019	-0.026	23.586	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.904	0.949	26.658	0.133	0.133	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.010	-0.001	29.206	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.024	-0.002	23.185	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.017	0.005	25.861	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.003	-0.003	27.011	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.063	-0.022	28.315	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)