FMO DATABASE

FMODB ID: G58Y1

Calculation Name: 1TM0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TM0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YFD6

Base Structure: X-ray

Registration Date: 2023-09-22

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4621613.275366
FMO2-HF: Nuclear repulsion	4498287.658659
FMO2-HF: Total energy	-123325.616707
FMO2-MP2: Total energy	-123678.868489

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.
0.679	2.83	0.135	-0.878	-1.408	0.001

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 : 0.011 / q_NPA : -0.006

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	SER	0	0.028	0.017	3.865	0.000	1.598	-0.017	-0.755	-0.826	0.001
4	A	4	THR	0	0.009	0.012	5.994	-0.134	-0.134	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.923	0.950	8.853	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.022	0.015	7.750	0.150	0.150	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.012	0.023	10.421	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.038	-0.041	11.895	0.099	0.099	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.020	-0.024	13.847	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.020	0.014	15.156	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.010	-0.010	17.328	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.022	-0.006	18.828	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.020	0.032	22.576	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.068	0.001	25.386	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.835	-0.922	29.110	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.018	-0.015	28.467	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.959	-0.975	27.339	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	-0.003	21.552	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.010	-0.033	23.928	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.825	-0.905	18.577	0.035	0.035	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.008	0.013	20.207	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.023	-0.018	17.348	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.018	-0.001	17.624	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.043	0.025	17.329	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.022	0.002	14.847	0.033	0.033	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.031	-0.015	15.648	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.012	0.005	18.638	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.014	-0.009	21.670	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.013	0.003	24.528	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.017	0.011	26.487	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.061	0.016	29.432	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.923	-0.959	32.883	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.035	-0.015	35.235	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.071	0.039	31.228	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.011	0.002	32.354	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.863	-0.953	33.590	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.014	0.017	29.001	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.030	-0.033	28.897	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.941	0.966	29.406	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.025	0.019	24.664	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.033	-0.038	23.656	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.044	-0.031	25.736	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.012	0.010	28.396	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.894	-0.925	22.869	0.054	0.054	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.851	-0.927	24.048	0.052	0.052	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.075	-0.059	18.369	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.070	-0.041	18.225	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.946	0.958	19.032	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.034	0.023	19.826	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.065	-0.027	10.652	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.063	-0.041	15.377	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.027	-0.001	17.206	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.007	0.028	18.482	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.925	0.990	16.959	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.018	-0.033	12.383	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.949	0.969	9.397	-0.261	-0.261	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.015	-0.011	14.054	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.099	-0.024	17.323	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.072	0.029	20.142	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.040	-0.021	23.640	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.954	0.988	15.651	-0.072	-0.072	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.004	0.012	23.239	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.021	-0.025	19.254	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.018	-0.018	22.209	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.001	0.008	20.752	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.021	0.018	22.661	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.018	-0.017	24.106	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.015	-0.024	26.027	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.008	0.019	29.042	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.889	0.949	31.527	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.862	-0.911	35.105	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.038	-0.035	37.317	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.849	0.940	38.842	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.077	0.025	35.181	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.040	-0.006	32.903	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.006	-0.024	27.409	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.058	0.052	29.833	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.024	-0.027	27.216	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.018	0.011	24.636	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.003	0.000	26.554	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.067	-0.025	21.550	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.847	-0.952	25.447	0.024	0.024	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.095	-0.055	25.504	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.014	0.001	26.556	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.787	-0.872	29.677	0.031	0.031	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.111	-0.102	27.628	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.014	0.053	30.167	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.003	-0.009	32.612	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.019	0.013	34.173	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.035	0.021	30.608	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.018	-0.004	32.969	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.050	-0.002	29.722	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.048	0.023	27.372	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.019	0.032	28.801	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.009	0.006	30.521	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.004	0.039	25.384	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.014	0.010	26.022	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.020	-0.002	27.235	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.011	-0.033	26.907	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.005	0.002	22.221	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.038	-0.011	24.924	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.002	-0.013	26.915	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.823	-0.938	25.069	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.107	-0.051	21.473	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.000	0.006	23.587	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.078	-0.026	22.790	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.024	-0.011	26.524	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.003	0.001	30.190	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.002	0.012	29.787	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.046	-0.020	33.315	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.802	-0.887	35.671	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.058	-0.048	38.682	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.001	-0.002	39.004	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.026	-0.011	34.550	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.020	0.011	37.400	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.037	0.003	31.584	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.003	0.000	36.064	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.005	0.007	31.195	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.825	-0.945	32.955	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.013	0.024	32.328	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.012	-0.009	31.551	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.010	-0.020	34.146	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.015	0.002	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.032	-0.011	37.191	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.022	-0.016	33.677	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.933	-0.965	37.415	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.020	-0.018	34.284	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.950	-0.980	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.015	-0.009	34.124	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.895	-0.953	36.245	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.058	-0.029	34.104	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.839	0.892	34.632	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.065	-0.035	34.149	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.003	0.004	31.346	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.889	0.941	27.967	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.006	0.014	30.239	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.881	-0.915	31.403	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.873	0.936	33.708	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.008	-0.001	31.754	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.016	0.002	35.194	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.005	0.008	34.715	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.832	0.912	37.990	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.015	-0.014	38.811	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.054	0.032	38.894	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.015	-0.011	41.393	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.026	0.022	43.100	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.014	-0.028	45.144	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.046	0.007	47.080	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.943	-0.961	48.799	0.010	0.010	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.897	0.942	50.547	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.030	-0.009	51.869	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.879	-0.921	54.382	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.031	-0.020	54.145	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.018	-0.016	54.901	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.009	-0.012	49.178	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.902	-0.952	53.739	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.029	0.013	49.552	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.032	-0.030	49.375	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.012	0.001	50.303	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.004	-0.021	50.870	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.019	0.012	54.242	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.022	0.008	55.386	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.045	-0.011	50.716	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.081	-0.062	54.703	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.007	0.006	49.865	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.824	-0.925	50.335	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.033	-0.011	47.172	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.010	0.010	45.794	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.010	-0.002	39.180	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.055	0.008	41.593	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.024	-0.006	37.967	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.757	-0.881	36.062	0.021	0.021	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.056	-0.036	38.636	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.016	0.000	37.315	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.012	-0.017	42.540	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.040	-0.022	45.082	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.035	0.011	46.465	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.802	-0.924	48.044	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.006	-0.014	47.946	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.021	-0.002	49.621	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.004	0.003	52.987	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.010	0.011	47.988	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.014	0.026	51.357	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.071	-0.057	50.818	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.963	0.975	41.746	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.010	0.035	46.844	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.967	-0.987	39.857	0.012	0.012	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.051	-0.001	41.762	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.052	0.021	39.299	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.022	-0.017	40.034	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.003	0.004	41.616	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.920	0.979	35.097	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.914	-0.956	36.484	0.023	0.023	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.014	-0.002	40.637	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.022	0.003	44.063	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.870	-0.955	39.416	0.018	0.018	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.008	0.008	41.264	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.066	0.030	44.053	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.038	-0.039	45.640	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.897	0.962	40.127	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.023	0.012	45.644	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.016	-0.011	48.644	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.771	0.911	49.435	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.022	0.044	47.692	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.036	-0.029	49.481	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.027	-0.022	51.147	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.813	-0.887	48.991	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.079	-0.047	47.922	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.047	0.031	44.228	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.019	-0.096	47.614	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.028	0.039	42.926	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.806	0.937	45.735	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	HIS	0	0.031	0.030	42.766	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	PRO	0	-0.014	-0.001	45.555	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.914	-0.970	43.057	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.790	0.899	37.939	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.876	-0.928	38.640	0.019	0.019	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.017	-0.010	34.445	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.872	0.933	40.512	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	HIS	0	0.040	0.017	36.961	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.039	-0.017	41.812	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.018	0.000	36.001	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.059	0.034	33.004	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	CYS	0	0.001	-0.005	39.032	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.064	-0.044	40.783	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.032	0.018	42.328	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.082	-0.049	44.334	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.894	-0.924	46.625	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.031	-0.027	49.490	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.019	0.003	48.968	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.035	-0.008	50.434	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.923	0.941	51.599	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.918	-0.944	49.389	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.011	-0.002	53.950	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.916	-0.968	53.031	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.047	-0.043	47.667	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.011	0.006	49.658	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.068	0.049	45.683	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.001	-0.009	45.787	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.004	0.007	43.045	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.048	-0.057	40.245	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.045	0.000	39.448	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.041	0.046	35.848	0.000	0.000	0.000	0.000	0.000	0.000
244	A	254	PRO	0	0.081	0.018	31.875	0.000	0.000	0.000	0.000	0.000	0.000
245	A	255	THR	0	-0.021	-0.001	34.216	0.000	0.000	0.000	0.000	0.000	0.000
246	A	256	GLY	0	0.073	0.035	35.137	0.000	0.000	0.000	0.000	0.000	0.000
247	A	257	THR	0	0.013	-0.002	34.781	0.000	0.000	0.000	0.000	0.000	0.000
248	A	258	GLY	0	0.062	0.048	37.309	0.000	0.000	0.000	0.000	0.000	0.000
249	A	259	CYS	0	-0.042	-0.028	39.562	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	260	SER	0	-0.006	-0.012	40.851	0.000	0.000	0.000	0.000	0.000	0.000
251	A	261	ALA	0	0.035	0.029	42.051	0.000	0.000	0.000	0.000	0.000	0.000
252	A	262	ARG	1	0.988	0.995	43.797	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	263	MET	0	-0.029	-0.005	43.486	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	264	ALA	0	0.016	0.016	46.781	0.000	0.000	0.000	0.000	0.000	0.000
255	A	265	VAL	0	0.032	0.009	48.244	0.000	0.000	0.000	0.000	0.000	0.000
256	A	266	LEU	0	-0.055	-0.029	48.584	0.000	0.000	0.000	0.000	0.000	0.000
257	A	267	HIS	0	0.049	0.015	51.177	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	268	ALA	0	-0.098	-0.035	52.785	0.000	0.000	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.890	0.940	52.621	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	270	GLY	0	-0.024	0.000	56.467	0.000	0.000	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.061	-0.022	54.083	0.000	0.000	0.000	0.000	0.000	0.000
262	A	272	MET	0	0.000	-0.007	48.027	0.000	0.000	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.859	0.921	53.838	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	274	ALA	0	0.009	0.000	52.350	0.000	0.000	0.000	0.000	0.000	0.000
265	A	275	GLY	0	-0.016	-0.004	51.538	0.000	0.000	0.000	0.000	0.000	0.000
266	A	276	GLU	-1	-0.826	-0.890	51.409	0.001	0.001	0.000	0.000	0.000	0.000
267	A	277	ARG	1	0.903	0.940	46.831	0.002	0.002	0.000	0.000	0.000	0.000
268	A	278	PHE	0	-0.004	-0.011	43.313	0.000	0.000	0.000	0.000	0.000	0.000
269	A	279	ILE	0	0.010	0.010	42.245	0.000	0.000	0.000	0.000	0.000	0.000
270	A	280	GLY	0	0.032	0.005	41.032	0.000	0.000	0.000	0.000	0.000	0.000
271	A	281	LYS	1	0.957	0.965	38.821	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	282	SER	0	0.003	-0.013	37.479	0.001	0.001	0.000	0.000	0.000	0.000
273	A	283	VAL	0	-0.016	0.036	33.580	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.054	-0.031	29.183	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	285	GLY	0	0.096	0.067	31.681	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	286	THR	0	-0.143	-0.074	32.624	0.000	0.000	0.000	0.000	0.000	0.000
277	A	287	GLU	-1	-0.923	-0.956	35.912	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	288	PHE	0	0.043	0.014	32.777	0.000	0.000	0.000	0.000	0.000	0.000
279	A	289	HIS	0	-0.011	0.008	38.059	0.000	0.000	0.000	0.000	0.000	0.000
280	A	290	CYS	0	-0.010	-0.010	40.162	0.001	0.001	0.000	0.000	0.000	0.000
281	A	291	ARG	1	0.965	0.997	42.769	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	292	LEU	0	0.009	0.023	45.540	0.001	0.001	0.000	0.000	0.000	0.000
283	A	293	ASP	-1	-0.865	-0.926	46.606	0.002	0.002	0.000	0.000	0.000	0.000
284	A	294	LYS	1	0.945	0.960	48.524	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	295	VAL	0	0.017	-0.003	50.248	0.000	0.000	0.000	0.000	0.000	0.000
286	A	296	LEU	0	-0.044	-0.009	47.868	0.000	0.000	0.000	0.000	0.000	0.000
287	A	297	GLU	-1	-0.944	-0.969	52.309	0.005	0.005	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.023	-0.005	46.701	0.000	0.000	0.000	0.000	0.000	0.000
289	A	299	GLY	0	0.030	0.012	51.065	0.000	0.000	0.000	0.000	0.000	0.000
290	A	300	GLY	0	-0.049	-0.016	52.026	0.000	0.000	0.000	0.000	0.000	0.000
291	A	301	LYS	1	0.929	0.966	53.169	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	302	PRO	0	0.015	0.010	53.456	0.000	0.000	0.000	0.000	0.000	0.000
293	A	303	ALA	0	0.025	0.016	48.860	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	ILE	0	0.005	0.013	46.206	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	305	SER	0	-0.020	0.000	45.461	0.000	0.000	0.000	0.000	0.000	0.000
296	A	306	PRO	0	-0.053	-0.036	42.252	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	307	ILE	0	-0.003	0.001	41.887	0.000	0.000	0.000	0.000	0.000	0.000
298	A	308	ILE	0	-0.016	-0.015	37.211	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	309	SER	0	-0.004	-0.006	37.803	0.000	0.000	0.000	0.000	0.000	0.000
300	A	310	GLY	0	-0.004	0.006	34.803	0.000	0.000	0.000	0.000	0.000	0.000
301	A	311	ARG	1	0.900	0.958	32.862	0.009	0.009	0.000	0.000	0.000	0.000
302	A	312	ALA	0	0.067	0.033	27.676	0.001	0.001	0.000	0.000	0.000	0.000
303	A	313	TRP	0	-0.067	-0.026	25.775	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.053	0.026	20.373	0.004	0.004	0.000	0.000	0.000	0.000
305	A	315	THR	0	-0.072	-0.048	19.145	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.045	0.025	16.524	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	317	THR	0	-0.028	-0.003	14.263	0.009	0.009	0.000	0.000	0.000	0.000
308	A	318	SER	0	-0.042	-0.015	10.888	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	319	GLN	0	0.093	0.041	7.488	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.042	-0.002	8.085	0.180	0.180	0.000	0.000	0.000	0.000
311	A	321	MET	0	-0.016	-0.023	4.547	0.197	0.750	0.152	-0.123	-0.582	0.000
312	A	322	LEU	0	-0.026	-0.021	7.465	-0.098	-0.098	0.000	0.000	0.000	0.000
313	A	323	ASP	-1	-0.778	-0.863	5.207	0.399	0.399	0.000	0.000	0.000	0.000
314	A	324	PRO	0	0.017	-0.007	7.113	0.048	0.048	0.000	0.000	0.000	0.000
315	A	325	SER	0	-0.094	-0.044	8.125	0.054	0.054	0.000	0.000	0.000	0.000
316	A	326	ASP	-1	-0.899	-0.937	9.334	0.280	0.280	0.000	0.000	0.000	0.000
317	A	327	PRO	0	-0.015	-0.014	10.815	-0.034	-0.034	0.000	0.000	0.000	0.000
318	A	328	PHE	0	-0.049	-0.026	13.627	-0.032	-0.032	0.000	0.000	0.000	0.000
319	A	329	PRO	0	0.002	0.003	13.478	0.008	0.008	0.000	0.000	0.000	0.000
320	A	330	HIS	0	0.035	0.001	14.547	0.004	0.004	0.000	0.000	0.000	0.000
321	A	331	GLY	0	0.010	0.010	15.943	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	332	TYR	0	-0.011	-0.009	16.299	-0.018	-0.018	0.000	0.000	0.000	0.000

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