FMO DATABASE

FMODB ID: 17Y5Z

Calculation Name: 2E0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E0K

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KFD9

Base Structure: X-ray

Registration Date: 2023-06-22

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2760170.215528
FMO2-HF: Nuclear repulsion	2667791.948885
FMO2-HF: Total energy	-92378.266643
FMO2-MP2: Total energy	-92643.478622

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.
-7.259	-14.743	27.45	-7.766	-12.2	-0.028

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 : -0.054 / q_NPA : -0.004

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	ASN	0	-0.006	-0.007	2.321	-1.101	1.872	2.965	-0.567	-5.370	-0.021
4	A	4	GLN	0	-0.036	-0.028	2.209	-3.569	-14.284	24.486	-7.144	-6.627	-0.007
5	A	5	GLY	0	0.044	0.038	4.555	-0.105	-0.026	-0.001	-0.005	-0.074	0.000
6	A	6	SER	0	-0.021	-0.010	6.597	0.367	0.367	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.046	0.006	9.947	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.047	-0.014	13.452	0.077	0.077	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.023	0.010	15.932	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.011	-0.015	17.565	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.059	-0.034	20.480	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.010	-0.033	23.000	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.032	0.029	25.616	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.048	-0.029	28.983	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.050	0.012	31.396	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.835	-0.904	31.889	-0.112	-0.112	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.016	0.022	28.737	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.003	-0.014	28.546	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.091	-0.054	30.693	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.084	0.014	23.795	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.038	0.003	24.266	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.055	0.009	22.920	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.935	0.973	18.460	0.099	0.099	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.057	0.023	19.339	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.030	0.015	19.529	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.014	0.001	16.392	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.042	0.051	15.077	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.028	0.019	14.922	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.894	0.951	16.196	0.209	0.209	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.983	-0.988	11.482	-0.391	-0.391	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.062	-0.010	10.912	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.822	-0.908	7.473	-1.854	-1.854	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.058	-0.027	11.077	0.074	0.074	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.008	0.002	14.066	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.033	0.013	15.550	0.059	0.059	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.036	0.019	19.822	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.012	0.011	23.330	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.047	0.011	26.573	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.047	-0.022	29.751	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.000	0.025	32.984	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.026	0.020	35.013	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.057	0.007	38.233	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.054	-0.016	40.743	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.029	0.006	36.914	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.011	0.007	36.261	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.012	-0.007	30.629	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.001	-0.003	34.048	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.037	-0.053	28.588	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.096	0.057	30.851	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.010	0.007	25.905	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.010	-0.007	25.458	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.909	-0.966	27.265	-0.154	-0.154	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.023	-0.002	26.743	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.015	-0.013	21.765	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.867	0.923	24.932	0.172	0.172	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.893	-0.933	27.260	-0.140	-0.140	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.062	-0.023	23.142	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.961	-0.990	23.314	-0.258	-0.258	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.044	-0.012	18.737	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.776	-0.902	17.592	-0.456	-0.456	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.030	0.004	19.423	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.077	-0.021	18.212	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.853	0.922	14.590	0.531	0.531	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.058	-0.015	17.234	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.892	0.943	15.920	0.547	0.547	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.010	0.011	20.868	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.059	-0.019	22.416	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.033	-0.013	25.163	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.034	-0.004	28.771	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.019	0.016	31.266	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.015	0.005	34.845	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.023	-0.036	36.846	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.855	1.125	36.113	0.077	0.077	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.095	0.248	35.264	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.988	1.019	28.526	0.131	0.131	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.045	-0.067	34.024	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.064	0.029	35.915	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.073	0.097	34.727	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.466	-1.168	34.171	-0.081	-0.081	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.291	-0.336	32.068	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.216	0.078	31.519	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.038	0.004	27.021	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.047	-0.029	25.249	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.006	0.001	23.434	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.044	0.019	21.640	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.036	-0.026	16.690	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.023	0.019	17.476	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.066	0.023	16.732	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.060	-0.017	15.006	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.033	0.008	13.112	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.866	-0.924	12.058	-0.498	-0.498	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.854	-0.933	11.050	-0.925	-0.925	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.047	-0.024	8.901	-0.314	-0.314	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.036	-0.017	7.715	-0.221	-0.221	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.052	-0.027	7.827	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.029	-0.007	3.894	-0.805	-0.735	0.001	-0.040	-0.032	0.000
97	A	97	ARG	1	0.825	0.908	4.555	0.583	0.692	-0.001	-0.010	-0.097	0.000
98	A	98	ARG	1	0.854	0.926	6.966	1.579	1.579	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.034	0.019	9.122	0.079	0.079	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.008	0.014	12.682	0.071	0.071	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.008	-0.010	15.786	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.022	0.012	19.126	0.024	0.024	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.024	-0.016	22.004	0.015	0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.028	0.013	25.609	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.032	-0.012	28.693	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.774	-0.914	27.689	-0.112	-0.112	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.003	-0.013	25.104	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.028	-0.021	26.191	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.049	-0.024	28.280	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.011	-0.011	31.685	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.027	0.028	26.977	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.028	0.005	26.789	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.020	-0.003	23.209	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.037	0.017	23.911	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.035	0.016	25.161	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.004	0.013	19.975	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.033	0.009	20.490	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.878	-0.944	21.205	-0.089	-0.089	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.785	0.874	21.380	0.141	0.141	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.057	0.013	16.925	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.935	0.985	18.039	0.094	0.094	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.826	0.924	20.151	0.104	0.104	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.880	-0.898	16.745	-0.159	-0.159	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.008	-0.019	16.078	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.041	-0.015	12.007	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.897	-0.949	13.697	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	CYS	0	-0.057	-0.025	14.384	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.055	-0.010	16.302	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.028	0.007	18.313	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.067	-0.064	19.110	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.019	0.024	21.796	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.013	-0.012	25.387	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.008	0.003	27.728	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.029	0.017	31.460	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.061	0.010	33.439	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.036	0.006	35.737	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.014	0.014	35.881	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.009	0.000	35.559	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.000	-0.002	37.489	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.001	0.005	40.740	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.000	-0.015	39.466	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.016	0.005	40.596	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.000	0.011	42.289	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.006	0.000	44.629	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.031	0.013	45.823	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.023	-0.006	44.815	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.009	-0.017	41.056	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.027	-0.021	44.241	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.046	-0.017	45.780	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.022	0.000	48.182	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.002	-0.013	48.200	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.792	-0.844	47.935	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.044	-0.022	46.524	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.027	-0.024	42.384	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.008	0.025	43.860	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.037	-0.029	38.852	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.022	0.018	41.865	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.015	-0.019	38.733	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.034	-0.032	36.955	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.026	0.019	41.455	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.882	-0.926	44.998	-0.054	-0.054	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.886	-0.922	47.163	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.026	0.008	49.902	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.047	0.010	51.872	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.857	-0.948	46.699	-0.045	-0.045	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.013	0.003	48.529	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.864	-0.947	50.486	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.853	0.907	51.661	0.036	0.036	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.004	0.016	49.498	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.002	-0.014	51.175	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.080	-0.012	53.321	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.052	-0.029	53.297	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.044	-0.020	48.943	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.013	-0.004	51.800	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.011	0.005	46.150	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.011	0.017	46.556	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.029	-0.011	41.055	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.035	0.012	43.390	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.023	-0.033	35.303	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LYN	0	-0.059	0.002	38.793	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.088	0.023	40.475	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.044	-0.018	42.255	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.075	-0.043	42.630	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.069	0.042	45.220	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.877	0.921	45.761	0.065	0.065	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.916	-0.946	49.091	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.924	-0.978	51.939	-0.045	-0.045	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.009	0.011	48.730	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.041	0.012	52.288	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.034	0.016	55.232	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.009	-0.006	52.206	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.009	-0.025	51.668	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.888	-0.936	55.679	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.866	0.925	56.970	0.037	0.037	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.035	0.007	53.508	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.002	-0.007	57.902	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.851	0.936	56.374	0.032	0.032	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.019	-0.017	53.871	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.048	0.013	50.106	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.007	0.002	44.390	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.049	-0.050	45.070	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.012	-0.004	42.167	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.788	-0.883	41.159	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.928	0.961	37.614	0.091	0.091	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.037	0.021	37.695	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.024	-0.016	36.080	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.036	0.003	32.233	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.045	0.021	36.538	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.041	-0.036	38.710	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.881	-0.907	40.225	-0.076	-0.076	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.053	-0.041	41.488	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.024	0.001	42.100	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.026	-0.011	46.085	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.032	0.003	49.039	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.856	-0.924	52.058	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.024	-0.007	53.952	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.834	-0.915	55.607	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.065	-0.020	52.450	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.015	-0.035	49.154	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.765	0.893	52.731	0.038	0.038	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.009	-0.002	54.406	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.853	0.955	45.556	0.065	0.065	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.005	0.010	46.836	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.019	0.016	45.948	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.004	0.022	40.813	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.072	0.045	34.823	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.037	-0.032	32.207	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.045	-0.050	38.061	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.019	-0.001	38.931	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.004	0.000	42.424	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.011	-0.005	43.869	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	CYS	0	0.006	0.024	46.425	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.070	-0.004	48.777	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.047	0.029	50.890	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	HIS	1	0.791	0.873	48.541	0.035	0.035	0.000	0.000	0.000	0.000
236	A	236	CYS	0	0.031	0.024	48.688	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.869	0.915	51.058	0.033	0.033	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.061	-0.032	50.965	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.071	0.032	49.192	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.040	-0.031	51.053	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.047	0.016	48.014	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.016	0.006	52.389	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.050	0.032	54.547	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.054	-0.010	56.254	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.027	0.003	60.161	0.001	0.001	0.000	0.000	0.000	0.000

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