FMO DATABASE

FMODB ID: MNVYZ

Calculation Name: 3DXI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DXI

Chain ID: A

ChEMBL ID:

UniProt ID: A6L3P9

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4608886.847333
FMO2-HF: Nuclear repulsion	4488522.446863
FMO2-HF: Total energy	-120364.40047
FMO2-MP2: Total energy	-120712.525685

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:LEU)

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

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.
-12.559	-2.136	5.656	-4.746	-11.336	-0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.019

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	ILE	0	-0.006	-0.008	2.871	-2.857	0.254	0.358	-1.056	-2.413	-0.001
4	A	4	LEU	0	-0.011	-0.008	4.499	0.397	0.488	-0.001	-0.014	-0.076	0.000
5	A	5	ASP	-1	-0.697	-0.811	8.052	-0.345	-0.345	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.052	-0.026	11.116	0.079	0.079	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.014	-0.037	14.075	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.009	0.009	16.624	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.815	0.912	14.627	0.172	0.172	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.803	-0.902	16.252	-0.162	-0.162	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.012	-0.004	18.503	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.006	-0.016	20.632	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.001	0.001	23.031	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.006	-0.024	22.611	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.007	0.001	26.571	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.017	0.023	28.246	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.030	-0.019	22.064	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.812	-0.859	26.241	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.011	0.002	22.964	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.010	0.000	27.007	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.042	-0.002	27.226	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.978	0.999	26.855	0.048	0.048	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.042	0.033	23.299	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.019	-0.014	22.554	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.814	-0.900	21.984	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.003	0.006	22.365	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.046	-0.070	14.474	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.018	-0.014	17.873	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.006	-0.003	17.850	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.032	0.025	17.379	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.031	-0.014	12.606	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.016	-0.007	13.441	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.961	-0.974	15.110	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.018	0.006	11.397	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.009	-0.002	6.927	0.037	0.037	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.010	-0.023	6.879	-0.300	-0.300	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.842	-0.915	5.195	-1.271	-1.280	-0.001	-0.008	0.018	0.000
38	A	38	TYR	0	-0.075	-0.080	8.106	0.295	0.295	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.046	0.021	10.178	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.800	-0.904	13.100	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.010	-0.015	15.135	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.006	-0.011	18.410	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.046	0.001	20.310	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.830	0.941	22.751	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.012	-0.025	25.345	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.867	0.952	28.276	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.008	-0.021	31.819	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.005	0.006	31.679	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.941	0.972	33.780	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.950	-0.969	34.174	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.068	-0.076	32.740	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.033	-0.013	26.614	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.095	0.043	29.685	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.931	0.965	26.800	0.044	0.044	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.021	-0.022	22.797	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.028	0.024	23.947	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.033	-0.016	26.272	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.039	-0.035	22.498	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.001	0.001	25.737	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.113	0.038	27.249	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.045	-0.022	27.925	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.005	0.000	24.556	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.053	0.024	21.879	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.944	0.977	23.856	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.059	-0.031	25.766	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.007	-0.007	20.668	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.828	0.904	17.420	-0.086	-0.086	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.044	-0.022	21.912	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.024	-0.007	21.860	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.011	0.015	16.600	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.038	-0.019	16.215	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.822	0.917	10.872	0.337	0.337	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.840	0.917	11.150	-0.511	-0.511	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.015	-0.017	13.514	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.008	-0.001	14.281	0.039	0.039	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.027	-0.006	16.214	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.053	-0.016	15.979	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.016	-0.003	19.319	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.028	0.007	21.307	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.796	-0.903	22.610	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.972	0.988	24.404	0.038	0.038	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.119	-0.061	26.996	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.038	-0.025	26.190	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.000	0.001	28.230	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.031	-0.007	28.828	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.875	-0.942	30.015	0.039	0.039	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.827	-0.896	29.937	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.001	-0.008	25.580	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.024	0.018	28.663	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.032	0.004	30.919	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.008	-0.003	26.765	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.016	0.003	23.277	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.047	0.045	26.456	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.071	-0.040	28.948	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.040	-0.021	23.027	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.051	0.044	24.230	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.004	-0.001	23.181	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.080	-0.051	22.959	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.037	-0.013	18.541	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.777	-0.853	15.363	0.147	0.147	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.012	0.002	10.758	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.007	0.002	15.975	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.831	0.905	10.212	0.215	0.215	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.012	0.002	16.371	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.013	-0.003	17.783	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.003	-0.023	18.432	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.832	-0.910	20.197	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	-0.002	20.827	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.020	-0.013	22.470	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.057	-0.034	25.041	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.035	0.018	19.500	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.847	-0.936	23.324	0.057	0.057	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.833	0.922	25.986	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.052	0.014	21.866	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.007	0.008	21.699	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.034	-0.006	23.381	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.000	0.001	23.476	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.025	0.006	20.159	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.950	0.972	22.013	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.012	0.010	24.122	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.032	0.020	20.791	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.878	0.953	17.267	-0.285	-0.285	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.114	-0.059	21.993	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.074	-0.032	24.410	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.014	-0.002	22.121	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.036	-0.001	19.238	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.729	-0.825	12.797	0.435	0.435	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.032	-0.041	15.723	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.030	0.016	13.503	0.043	0.043	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.025	-0.021	13.790	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.013	0.004	12.727	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.023	0.000	14.943	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.003	-0.006	16.215	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.005	-0.033	18.622	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	MET	0	0.069	0.049	12.514	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.016	-0.008	17.609	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.962	0.972	20.140	0.058	0.058	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.029	-0.009	14.626	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.008	0.007	21.477	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.918	-0.945	22.820	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.078	-0.027	24.400	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.003	-0.021	25.734	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.025	26.905	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.010	-0.006	18.893	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.067	0.029	18.638	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.002	-0.005	21.072	0.011	0.011	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.894	0.954	23.243	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.001	0.007	16.601	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	LYS	1	1.041	1.032	19.276	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.076	-0.036	21.209	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.018	0.003	15.748	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.809	-0.901	17.221	0.256	0.256	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.886	0.935	17.395	-0.208	-0.208	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.076	-0.033	18.864	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.008	-0.003	14.394	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.793	-0.888	12.150	0.449	0.449	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.033	-0.021	7.790	0.103	0.103	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.006	0.022	10.434	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.056	-0.034	9.913	-0.050	-0.050	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.010	-0.015	9.887	0.035	0.035	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.023	0.002	11.466	-0.052	-0.052	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.756	-0.886	13.500	-0.166	-0.166	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.065	-0.045	15.212	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.019	-0.013	18.328	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.034	0.029	17.212	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.011	-0.004	18.287	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.098	-0.012	14.172	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.016	-0.022	16.438	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.086	0.027	13.760	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.950	0.972	14.202	0.088	0.088	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.838	-0.916	16.364	-0.111	-0.111	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.027	0.022	10.208	0.016	0.016	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.821	0.884	12.065	0.231	0.231	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.063	-0.031	13.083	0.030	0.030	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.040	0.017	14.467	0.024	0.024	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.024	0.030	8.066	0.034	0.034	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.935	0.949	12.114	0.144	0.144	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.861	-0.940	14.456	0.034	0.034	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.014	0.003	12.815	0.022	0.022	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.849	0.923	7.313	-0.304	-0.304	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.841	0.937	14.552	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.080	-0.040	17.594	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.055	-0.018	14.313	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	HIS	0	-0.018	-0.023	14.465	0.020	0.020	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.063	-0.008	12.523	0.096	0.096	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.011	0.005	7.157	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.000	-0.015	7.551	-0.175	-0.175	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.019	-0.001	5.903	-0.086	-0.086	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.028	-0.003	6.328	0.102	0.102	0.000	0.000	0.000	0.000
190	A	190	HIS	1	0.802	0.869	7.444	0.179	0.179	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.011	-0.001	10.085	0.057	0.057	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.084	-0.038	11.976	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.830	-0.944	15.356	-0.261	-0.261	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.066	-0.033	17.065	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.005	0.016	19.149	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.056	-0.018	17.328	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.011	0.009	15.478	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.067	0.044	12.411	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.033	0.018	8.850	-0.052	-0.052	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.038	0.020	9.638	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.005	-0.002	11.205	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.006	-0.022	6.260	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.006	0.002	6.227	-0.093	-0.093	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.042	-0.031	7.472	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.009	-0.005	6.347	0.022	0.022	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.023	-0.023	2.584	-1.576	-0.383	1.549	-0.363	-2.380	0.001
207	A	207	ASP	-1	-0.872	-0.932	4.270	-0.922	-0.816	-0.001	-0.004	-0.101	0.000
208	A	208	ASP	-1	-0.873	-0.900	7.209	-0.145	-0.145	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.025	-0.021	5.791	0.191	0.191	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.104	-0.025	2.909	-0.189	0.374	0.175	-0.116	-0.623	0.000
211	A	211	ASP	-1	-0.778	-0.880	2.979	-1.206	0.738	0.419	-0.881	-1.483	-0.007
212	A	212	PHE	0	-0.005	-0.009	2.690	-3.730	-1.342	1.790	-1.908	-2.269	-0.024
213	A	213	ILE	0	0.003	0.005	2.202	-0.417	0.055	1.339	-0.303	-1.507	0.000
214	A	214	ASP	-1	-0.761	-0.852	4.343	-0.527	-0.506	-0.001	-0.010	-0.010	0.000
215	A	215	ALA	0	-0.024	-0.018	7.955	0.016	0.016	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.030	-0.014	10.187	0.015	0.015	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.082	0.050	13.422	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.022	-0.031	15.291	0.041	0.041	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.015	-0.008	15.097	0.017	0.017	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.082	0.006	16.062	0.017	0.017	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.069	0.022	17.587	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.969	19.449	0.113	0.113	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.006	-0.001	21.289	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.014	-0.002	20.606	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.019	0.019	18.675	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.041	-0.031	13.144	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.035	0.032	7.903	0.018	0.018	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.960	0.976	12.227	0.216	0.216	0.000	0.000	0.000	0.000
229	A	229	MET	0	0.012	0.020	8.040	-0.060	-0.060	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.729	-0.882	9.882	-0.352	-0.352	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.046	-0.015	11.805	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.006	-0.004	4.402	-0.077	0.023	-0.001	-0.006	-0.094	0.000
233	A	233	LEU	0	0.030	0.005	6.729	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.011	0.002	8.597	0.028	0.028	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.024	-0.015	8.457	0.037	0.037	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.018	0.000	3.423	-0.351	0.021	0.032	-0.075	-0.330	0.000
237	A	237	ASN	0	-0.048	-0.017	7.433	0.030	0.030	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.908	0.967	10.016	0.270	0.270	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.096	-0.067	9.787	0.061	0.061	0.000	0.000	0.000	0.000
240	A	240	HIS	0	-0.019	-0.014	5.113	0.066	0.066	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.005	0.014	7.746	-0.058	-0.058	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	0.007	4.798	-0.068	0.003	-0.001	-0.002	-0.068	0.000
243	A	243	ASN	0	0.026	0.003	7.881	0.082	0.082	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.003	-0.013	9.540	-0.072	-0.072	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.795	-0.875	11.900	-0.158	-0.158	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.010	-0.037	12.881	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.014	0.015	16.544	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.020	0.023	16.666	0.009	0.009	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.021	-0.005	12.910	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.035	0.010	16.399	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.013	-0.001	19.603	0.016	0.016	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.016	0.002	16.138	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.009	-0.002	16.526	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.016	-0.002	19.645	0.014	0.014	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.067	-0.029	21.923	0.014	0.014	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.031	-0.033	19.381	0.012	0.012	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.014	0.011	22.702	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.010	0.012	24.651	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.029	-0.022	24.732	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.025	0.023	21.864	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.917	-0.964	24.991	-0.097	-0.097	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.873	0.956	28.334	0.078	0.078	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.084	-0.076	26.378	0.007	0.007	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.059	-0.006	25.703	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	TRP	0	-0.010	0.021	19.848	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.044	0.015	21.226	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.055	-0.054	21.550	0.016	0.016	0.000	0.000	0.000	0.000
268	A	268	ASN	0	0.049	0.017	23.371	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.056	0.030	26.692	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.013	-0.008	28.799	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.029	0.022	23.823	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	MET	0	-0.001	0.007	24.150	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.033	-0.011	25.223	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.047	0.014	24.336	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.009	0.015	22.341	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.018	-0.013	22.764	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.076	-0.033	24.478	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.053	-0.022	22.515	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.022	0.025	24.659	0.007	0.007	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.028	-0.016	24.639	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.091	0.022	21.593	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.820	0.907	25.988	0.059	0.059	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.878	-0.936	28.481	-0.049	-0.049	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.030	0.010	28.984	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	MET	0	-0.005	-0.001	29.229	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.818	-0.908	31.222	-0.055	-0.055	0.000	0.000	0.000	0.000
287	A	287	TRP	0	0.005	-0.020	32.907	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.024	0.000	32.876	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.012	0.026	35.048	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.064	-0.061	37.405	0.004	0.004	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.846	0.928	39.735	0.040	0.040	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.022	0.009	41.996	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	TYR	0	-0.011	0.027	36.594	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.046	0.023	38.449	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.113	0.014	32.905	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASN	0	0.016	-0.002	35.889	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.057	-0.035	38.229	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.005	0.019	32.611	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.041	0.014	32.359	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.906	0.971	34.981	0.041	0.041	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.062	-0.021	36.428	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.007	0.010	31.031	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:LEU)