FMO DATABASE

FMODB ID: 2LLQR

Calculation Name: 5YAC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5YAC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V0Q0

Base Structure: X-ray

Registration Date: 2023-09-27

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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4686241.854347
FMO2-HF: Nuclear repulsion	4555316.723286
FMO2-HF: Total energy	-130925.131061
FMO2-MP2: Total energy	-131312.73573

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.
-15.479	-9.326	11.579	-7.918	-9.812	-0.064

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 : -0.075 / q_NPA : -0.038

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	LEU	0	0.073	0.044	3.821	-0.554	1.385	-0.018	-0.930	-0.990	0.002
4	A	4	ALA	0	-0.014	-0.023	6.193	0.728	0.728	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.001	0.003	8.547	-0.029	-0.029	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.847	0.938	11.442	0.171	0.171	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.007	0.016	12.801	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.020	-0.003	16.337	0.053	0.053	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.019	0.000	18.895	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.877	0.925	19.985	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.847	-0.921	21.019	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.042	0.019	18.951	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.810	-0.903	19.837	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.015	0.027	21.749	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.061	0.042	17.066	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.890	0.945	17.517	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.849	0.897	19.165	0.110	0.110	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.886	0.907	21.102	0.158	0.158	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.008	-0.012	15.257	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.064	-0.038	19.257	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.823	-0.869	20.867	-0.164	-0.164	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.046	-0.024	19.197	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.036	0.044	19.913	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.019	-0.022	15.051	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.051	-0.013	14.176	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.818	-0.908	10.324	-0.775	-0.775	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.029	-0.028	12.390	0.049	0.049	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.003	-0.004	10.231	0.166	0.166	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.047	0.034	4.974	-0.650	-0.650	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.817	0.901	9.461	-0.839	-0.839	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.011	-0.003	9.789	0.066	0.066	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.918	0.997	8.056	-0.830	-0.830	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.937	0.949	10.943	-0.454	-0.454	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.806	-0.909	11.340	0.754	0.754	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.079	-0.047	14.916	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.017	-0.004	17.932	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.036	0.009	13.746	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.013	0.005	14.245	0.071	0.071	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.029	0.012	8.136	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.014	-0.015	10.593	0.086	0.086	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.011	0.022	8.300	-0.163	-0.163	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.027	-0.021	9.576	0.211	0.211	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.901	0.951	9.753	0.274	0.274	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.032	-0.016	11.143	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.029	0.029	10.039	0.118	0.118	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.005	-0.011	12.041	0.144	0.144	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.971	0.968	15.474	0.420	0.420	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.006	0.007	18.090	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.018	-0.016	15.606	0.054	0.054	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.799	-0.896	13.280	-0.214	-0.214	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.039	-0.022	9.702	0.037	0.037	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.017	-0.009	7.563	0.121	0.121	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.835	-0.923	2.471	-15.138	-11.532	3.182	-2.800	-3.987	-0.032
54	A	54	ALA	0	-0.020	-0.027	2.940	0.540	1.738	0.146	-0.394	-0.950	-0.003
55	A	55	GLU	-1	-0.908	-0.954	1.928	0.012	0.679	8.214	-5.477	-3.403	-0.030
56	A	56	LEU	0	-0.056	-0.016	2.808	-0.297	-1.608	0.056	1.684	-0.430	-0.001
57	A	57	GLU	-1	-0.821	-0.894	4.924	1.877	1.931	-0.001	-0.001	-0.052	0.000
58	A	58	GLN	0	-0.013	-0.007	7.507	-0.503	-0.503	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.038	-0.020	8.772	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.008	-0.005	12.469	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.867	0.930	14.687	-0.101	-0.101	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.999	0.987	17.615	-0.229	-0.229	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.061	-0.017	20.509	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.018	0.015	21.718	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.004	-0.007	24.175	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.051	0.015	25.435	0.018	0.018	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.949	0.966	17.999	-0.160	-0.160	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.931	-0.985	21.848	0.220	0.220	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.041	0.018	23.640	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.004	0.018	23.957	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.002	-0.015	26.399	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.017	0.018	27.368	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.078	0.033	25.122	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.012	-0.007	27.156	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.795	-0.921	30.275	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.015	0.005	24.402	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.825	0.907	27.962	0.037	0.037	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.852	0.917	30.250	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.045	-0.026	28.425	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.004	0.031	27.023	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.003	0.019	31.366	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.003	-0.026	30.597	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.090	-0.037	32.806	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.019	-0.021	32.196	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.903	-0.932	37.234	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.007	-0.013	34.998	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.033	-0.006	39.214	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.044	0.016	42.369	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.038	0.024	39.356	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.017	0.026	39.795	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.009	-0.007	36.920	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.008	-0.002	38.949	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.011	-0.001	34.483	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.969	-0.990	38.694	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.002	-0.004	36.822	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.000	0.015	36.981	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.810	-0.901	39.576	0.020	0.020	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.769	-0.879	37.497	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.019	-0.025	33.546	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.836	0.926	36.769	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.019	-0.005	37.780	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.038	0.002	31.916	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.037	0.018	34.238	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.966	0.978	35.707	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.835	-0.929	28.033	0.131	0.131	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.003	0.002	30.927	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.017	0.001	32.115	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.848	0.905	28.764	-0.145	-0.145	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.046	0.030	28.040	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.025	-0.016	29.059	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.018	-0.031	31.196	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.904	-0.903	25.897	0.198	0.198	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.032	-0.017	25.234	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	HIS	0	-0.101	-0.033	27.653	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.934	0.948	26.802	-0.171	-0.171	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.035	-0.033	31.871	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.003	0.027	34.020	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.908	0.940	35.670	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.015	0.029	38.225	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.023	-0.014	35.504	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.018	-0.031	38.969	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.024	0.005	40.376	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.914	0.969	41.970	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.004	44.556	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.050	-0.036	47.172	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.939	0.968	50.853	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.009	-0.023	53.517	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.874	-0.915	56.561	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.041	0.009	59.889	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.858	-0.884	62.314	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.014	-0.001	57.955	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.833	0.885	54.995	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.005	0.014	55.531	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.845	0.935	46.536	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.900	-0.949	49.078	0.031	0.031	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.016	-0.021	45.100	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.078	0.052	43.538	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.046	-0.022	40.941	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.058	-0.027	36.863	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.001	-0.013	36.098	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.010	0.015	37.836	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.903	-0.961	38.696	0.076	0.076	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.016	-0.007	41.913	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.000	0.009	42.983	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.026	-0.052	45.277	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.803	-0.857	47.713	0.035	0.035	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.021	-0.048	43.853	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.023	-0.013	46.284	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.088	0.043	41.895	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.902	0.945	42.159	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.800	-0.884	43.540	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.001	-0.002	44.698	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.011	0.007	46.390	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.024	-0.001	48.014	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.831	0.905	47.343	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.037	0.026	48.754	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.796	0.923	49.355	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.010	0.002	47.896	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.709	-0.798	49.743	0.037	0.037	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.035	-0.033	45.412	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.018	0.001	48.498	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.841	0.929	50.400	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.018	0.012	52.816	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.021	0.013	49.088	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.018	-0.012	45.399	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.002	0.014	45.379	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.060	0.017	42.078	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.968	0.981	39.334	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.013	-0.005	43.224	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.030	0.036	44.025	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.007	-0.010	42.483	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.724	-0.827	45.666	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.829	0.904	48.160	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.021	0.013	47.357	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.666	0.777	49.538	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.037	0.022	51.046	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.023	0.020	52.698	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.881	0.938	48.983	0.013	0.013	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.034	0.000	54.359	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.014	0.006	57.146	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.105	-0.052	59.093	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.837	-0.924	60.989	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.067	-0.037	63.093	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.801	-0.876	61.187	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.052	0.021	65.835	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.046	-0.020	60.825	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.029	0.005	64.026	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.816	-0.900	58.188	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.009	0.004	61.495	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.030	-0.029	58.541	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.028	0.028	57.906	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.024	0.019	55.220	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.055	-0.038	52.249	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.028	0.013	55.220	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.064	-0.034	50.806	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.014	-0.004	52.630	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.016	-0.032	54.735	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.023	0.010	54.287	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.023	-0.012	51.118	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.018	-0.014	54.400	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.040	0.043	57.587	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.785	0.918	54.497	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.830	0.914	55.985	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.065	0.043	60.033	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.965	-0.949	63.213	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.010	-0.006	66.637	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.016	-0.014	61.493	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.020	0.017	64.830	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.010	-0.019	60.880	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	CYS	0	-0.009	0.014	62.775	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.834	-0.916	58.490	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.069	0.035	61.044	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.020	-0.020	57.803	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.078	0.028	60.908	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	TRP	0	-0.002	-0.010	56.859	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.006	-0.024	56.708	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.047	0.040	57.670	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.915	0.983	56.356	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.100	-0.136	53.730	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.028	0.037	56.513	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.883	-0.940	58.178	0.019	0.019	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.838	-0.932	54.916	0.032	0.032	0.000	0.000	0.000	0.000
223	A	223	ASN	0	0.001	-0.023	53.799	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.056	0.024	56.035	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.928	0.993	56.822	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.088	-0.046	51.747	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.051	-0.065	52.402	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.825	0.921	55.227	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.023	0.005	57.659	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.021	-0.014	60.264	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.010	0.007	61.986	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.008	-0.008	60.242	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.015	0.008	63.703	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.011	-0.006	63.007	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.011	0.008	64.513	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.001	-0.003	64.302	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.023	0.008	65.770	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.845	-0.938	66.219	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.034	0.004	64.714	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.884	0.919	67.173	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.987	-0.966	69.797	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.046	-0.015	67.989	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.943	-0.972	71.446	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.007	0.000	69.731	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.924	0.959	72.109	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.009	-0.017	66.841	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.811	-0.906	66.700	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.823	0.908	60.506	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.009	0.024	62.982	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.007	-0.008	56.942	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	MET	0	0.004	0.015	59.708	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.002	-0.009	52.594	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.037	0.013	55.991	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.002	0.003	52.925	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.870	0.935	55.498	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.051	0.003	57.187	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.040	0.042	59.538	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	HIS	0	-0.039	-0.029	60.792	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.912	-0.943	63.269	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.034	-0.027	62.891	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.000	-0.002	63.418	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.828	-0.904	66.476	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	HIS	0	0.052	0.029	68.745	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.000	-0.019	65.871	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.061	-0.031	67.837	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.007	0.000	70.277	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	CYS	0	-0.041	0.007	69.759	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.038	-0.011	66.803	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.015	-0.017	70.778	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.855	-0.939	71.290	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.029	-0.015	69.649	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.003	-0.006	67.317	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.063	-0.030	61.721	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.028	0.013	62.279	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.064	-0.046	56.963	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.034	-0.117	58.889	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.054	-0.038	52.398	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.058	0.026	55.215	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.059	-0.031	50.452	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.062	0.055	53.406	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.018	-0.002	52.873	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.779	-0.889	47.690	-0.040	-0.040	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.036	-0.013	51.630	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.866	-0.938	53.229	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	285	PRO	0	-0.076	-0.015	52.069	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.026	-0.044	52.140	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.057	0.053	57.523	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	TRP	0	0.066	0.028	60.270	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	HIS	0	0.001	0.045	57.206	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.024	-0.035	60.348	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.932	-0.947	63.201	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.925	0.963	65.076	0.011	0.011	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.027	-0.012	63.578	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.876	0.938	66.651	0.018	0.018	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.879	-0.930	68.887	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.012	-0.017	68.087	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.030	-0.011	70.243	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.010	-0.009	72.065	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.797	0.920	74.190	0.007	0.007	0.000	0.000	0.000	0.000
300	A	300	PHE	0	-0.023	-0.037	72.577	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.004	0.032	76.124	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.026	-0.013	71.932	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.884	0.947	69.027	0.016	0.016	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.028	0.013	66.111	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.880	-0.929	64.749	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.047	-0.043	59.625	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.007	-0.005	59.168	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.016	-0.012	56.008	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.923	0.991	54.741	0.028	0.028	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.968	0.972	48.078	0.019	0.019	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.024	0.020	46.378	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.049	0.003	47.222	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.946	0.955	43.597	0.009	0.009	0.000	0.000	0.000	0.000
314	A	314	ASN	0	-0.009	0.014	42.318	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	TYR	0	-0.075	-0.050	44.769	0.004	0.004	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.000	0.008	42.775	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.032	0.020	43.353	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.950	0.940	45.691	0.034	0.034	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.019	0.005	47.529	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	TYR	0	0.015	-0.006	45.750	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	ASN	0	-0.035	-0.023	48.914	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.019	-0.005	50.233	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.017	-0.003	52.733	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	ILE	0	-0.025	-0.010	54.410	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.749	-0.836	55.873	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	326	PHE	0	0.022	0.000	59.099	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.984	0.996	62.755	0.013	0.013	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.017	-0.015	65.625	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.003	0.007	69.102	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	PHE	0	0.011	0.027	72.360	-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)