FMO DATABASE

FMODB ID: MN81Z

Calculation Name: 1S7J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S7J

Chain ID: A

ChEMBL ID:

UniProt ID: Q839P3

Base Structure: X-ray

Registration Date: 2023-09-23

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3519216.094222
FMO2-HF: Nuclear repulsion	3418304.550593
FMO2-HF: Total energy	-100911.543629
FMO2-MP2: Total energy	-101210.767173

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.
-6.933	-0.168	1.919	-2.889	-5.795	-0.015

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 : -0.012 / q_NPA : -0.020

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	TYR	0	0.009	-0.002	2.711	-1.603	0.964	0.316	-1.224	-1.659	-0.003
4	A	4	PRO	0	0.003	-0.002	6.182	0.122	0.122	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.018	0.001	9.560	0.051	0.051	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.006	-0.015	12.669	0.133	0.133	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.004	0.011	15.976	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.026	-0.018	19.052	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.750	-0.848	22.559	-0.277	-0.277	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.029	-0.005	26.143	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.010	-0.019	27.777	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.007	0.011	29.384	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.918	-0.949	30.630	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.963	-0.984	30.731	-0.119	-0.119	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.027	0.010	25.611	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.048	-0.030	25.854	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.854	0.943	28.909	0.145	0.145	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.024	0.016	29.756	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.063	-0.053	28.644	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.004	0.031	23.958	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.009	-0.006	21.763	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.009	0.013	16.504	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.034	-0.021	16.274	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.015	0.006	9.956	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.002	-0.002	12.718	0.044	0.044	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.047	-0.020	8.286	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.848	-0.917	7.906	0.052	0.052	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.830	0.897	6.256	0.603	0.603	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.004	-0.014	10.249	-0.201	-0.201	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.007	0.014	6.815	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.007	-0.020	10.162	0.150	0.150	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.770	-0.883	13.104	-0.563	-0.563	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.012	0.000	15.103	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.030	-0.007	8.654	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.018	0.007	12.061	-0.084	-0.084	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.040	0.016	13.620	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.017	-0.029	13.417	0.092	0.092	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.013	-0.001	9.202	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.001	-0.002	13.481	0.037	0.037	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.074	-0.026	17.106	0.070	0.070	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.976	-0.977	12.308	-0.939	-0.939	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.048	-0.039	15.435	0.117	0.117	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.051	-0.025	17.109	0.077	0.077	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.005	0.011	19.390	0.062	0.062	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.061	-0.053	22.086	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.772	-0.862	22.191	-0.315	-0.315	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.025	-0.003	15.468	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.016	0.019	18.336	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.007	-0.015	11.684	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.027	-0.036	14.568	0.085	0.085	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.034	0.028	12.955	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.843	0.934	15.422	0.138	0.138	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.878	-0.939	17.574	-0.256	-0.256	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.014	-0.009	20.034	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.005	-0.019	21.963	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.006	0.010	23.573	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.040	0.015	18.103	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.032	0.046	18.797	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.046	-0.024	18.726	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.826	0.905	17.318	0.457	0.457	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.006	-0.007	19.378	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.012	0.010	16.831	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.018	-0.009	20.183	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.037	0.017	20.994	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.873	-0.890	22.032	-0.288	-0.288	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.811	0.884	22.097	0.312	0.312	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.813	-0.884	21.153	-0.401	-0.401	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.029	-0.010	22.839	0.027	0.027	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.828	-0.908	25.044	-0.245	-0.245	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.007	0.019	26.494	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.049	-0.026	25.360	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.024	0.026	26.205	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.010	-0.011	25.212	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.078	0.038	22.336	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.014	-0.005	22.537	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.010	0.009	24.231	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.010	0.007	21.849	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.006	-0.027	18.721	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.008	0.000	20.625	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.016	0.009	22.229	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.007	-0.002	17.476	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.015	-0.007	17.422	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.011	-0.029	20.121	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.102	-0.044	22.153	0.037	0.037	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.059	-0.031	17.596	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.022	-0.019	12.232	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.049	-0.016	18.474	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.011	0.019	21.554	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.008	-0.017	23.766	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.929	-0.950	26.031	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.930	-0.967	28.442	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.017	-0.012	29.918	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.009	0.022	22.474	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.019	0.002	25.724	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.030	-0.007	21.185	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.012	-0.015	22.918	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.004	0.000	22.956	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.006	-0.016	24.651	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.025	-0.029	26.656	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.016	0.005	28.462	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.040	-0.022	27.888	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.001	0.001	26.377	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.001	-0.004	28.026	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.014	-0.003	26.754	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.003	-0.001	28.764	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.796	0.902	27.780	0.091	0.091	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.859	0.905	30.760	0.071	0.071	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.823	-0.903	34.243	-0.066	-0.066	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.807	-0.873	29.046	-0.109	-0.109	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.018	-0.001	31.898	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.028	-0.032	26.650	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.015	-0.014	30.683	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.025	0.011	28.403	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.846	-0.900	32.276	-0.116	-0.116	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.023	0.005	31.563	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.004	-0.005	36.610	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.001	0.013	39.742	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.004	0.002	40.618	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.004	0.001	44.165	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.022	0.014	45.801	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.910	-0.956	47.523	-0.081	-0.081	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.817	0.893	50.681	0.070	0.070	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.014	0.012	49.946	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.015	-0.020	53.025	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.015	0.005	53.617	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.006	0.020	52.379	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.037	0.012	53.608	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.895	-0.959	50.828	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.013	-0.003	49.313	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.832	-0.915	49.549	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.040	-0.019	51.433	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.003	0.006	46.529	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.013	-0.021	45.827	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.003	0.022	47.726	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.061	-0.045	49.766	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.829	0.934	52.113	0.069	0.069	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.006	0.000	50.232	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.047	-0.031	53.459	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.799	-0.865	52.733	-0.070	-0.070	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.018	0.015	50.758	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.058	-0.048	48.634	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.000	0.010	45.364	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.035	0.010	43.946	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.827	0.905	33.895	0.167	0.167	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.767	-0.876	38.902	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.028	0.021	41.790	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.025	-0.003	43.793	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.055	0.008	46.043	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.001	0.003	47.615	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.002	-0.016	47.644	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.772	0.866	51.337	0.076	0.076	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.732	-0.831	51.525	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.770	-0.889	44.955	-0.097	-0.097	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.827	-0.887	47.211	-0.083	-0.083	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.065	-0.059	48.841	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.022	-0.013	43.927	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.027	0.011	43.336	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.801	0.882	43.627	0.082	0.082	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.037	0.003	44.514	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.001	-0.013	42.924	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.011	0.003	42.263	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.789	-0.847	43.157	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.009	-0.024	39.089	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.098	-0.065	40.940	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.028	0.005	42.478	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.017	-0.021	42.114	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.776	0.887	36.021	0.177	0.177	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.022	-0.013	41.357	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.000	0.021	44.630	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.888	-0.940	44.520	-0.109	-0.109	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.059	-0.039	44.408	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.009	0.011	42.434	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.009	-0.006	35.526	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	-0.003	37.942	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.047	-0.018	39.165	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.004	0.008	40.194	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.026	-0.001	42.313	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.030	-0.002	43.815	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.030	0.002	46.247	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.053	0.012	47.844	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.006	0.016	47.559	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.913	-0.960	48.380	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.128	-0.080	47.517	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.028	0.005	43.174	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.799	-0.854	46.483	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.035	-0.027	42.344	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.018	0.017	43.291	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.033	-0.027	40.213	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.751	0.841	39.348	0.129	0.129	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.000	-0.012	36.488	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.045	0.019	36.959	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.021	0.011	34.006	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.054	0.044	34.839	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.787	0.910	36.368	0.130	0.130	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.024	-0.015	31.904	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.898	0.945	25.758	0.307	0.307	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.026	0.012	28.205	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.003	-0.013	32.037	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.771	-0.880	34.250	-0.141	-0.141	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.813	-0.889	31.817	-0.229	-0.229	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.041	-0.014	30.028	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.017	32.033	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	CYS	0	0.004	0.034	32.184	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.026	-0.009	32.476	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.018	-0.017	32.700	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.060	0.030	34.512	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.041	0.004	37.131	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.029	0.021	37.880	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.041	-0.033	39.702	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.016	-0.008	40.158	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.012	0.010	39.610	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.008	0.001	42.893	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.016	-0.016	46.140	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	TRP	0	0.041	0.004	46.078	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.044	0.032	47.376	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.913	0.960	48.715	0.071	0.071	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.792	0.890	51.294	0.076	0.076	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.006	0.000	49.777	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.084	-0.024	53.174	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.049	-0.043	48.970	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.014	0.004	46.702	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.010	-0.010	44.550	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.040	-0.009	44.379	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.041	-0.037	42.443	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.050	0.008	40.767	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.052	0.014	37.931	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.002	0.024	36.499	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.015	-0.008	37.788	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.020	-0.010	35.265	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.028	-0.027	35.321	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.792	0.890	26.767	0.241	0.241	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.050	0.043	33.863	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.019	-0.006	34.467	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.026	-0.003	35.289	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.012	-0.013	35.418	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.001	0.017	37.409	0.007	0.007	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.039	-0.028	38.418	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.847	-0.923	40.696	-0.074	-0.074	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.001	-0.005	41.866	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.871	0.929	39.745	0.086	0.086	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.880	-0.943	44.864	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.059	-0.030	43.330	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.810	0.877	34.802	0.112	0.112	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.001	0.005	39.232	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.033	-0.017	36.148	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.017	0.003	33.348	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.042	0.019	33.948	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.004	-0.005	32.797	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	THR	0	0.031	0.026	31.427	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.006	-0.008	26.225	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.860	0.922	26.614	0.150	0.150	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.021	-0.003	19.024	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.030	-0.005	20.854	0.021	0.021	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.004	-0.004	17.520	0.010	0.010	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.924	0.958	14.449	0.187	0.187	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.001	0.009	12.228	0.065	0.065	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.837	-0.862	6.731	-0.047	-0.047	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.008	0.006	7.250	0.094	0.094	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.058	-0.066	2.567	-2.611	-1.049	0.536	-0.518	-1.580	0.000
260	A	260	LEU	0	-0.034	-0.005	2.686	-1.877	0.759	1.067	-1.147	-2.556	-0.012

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