FMO DATABASE

FMODB ID: 6N9LZ

Calculation Name: 1D9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D9Q

Chain ID: A

ChEMBL ID:

UniProt ID: P46275

Base Structure: X-ray

Registration Date: 2023-09-20

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4883416.655351
FMO2-HF: Nuclear repulsion	4758338.120346
FMO2-HF: Total energy	-125078.535004
FMO2-MP2: Total energy	-125443.083973

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:18:ILE)

Summations of interaction energy for fragment #1(A:18:ILE)

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.
-2.269	-0.737	4.853	-1.422	-4.962	-0.003

Interaction energy analysis for fragmet #1(A:18:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.022

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	20	THR	0	0.069	0.025	3.363	-1.667	0.370	0.035	-0.725	-1.347	0.002
4	A	21	LEU	0	0.039	0.014	4.748	0.385	0.442	-0.001	-0.007	-0.049	0.000
5	A	22	THR	0	0.030	0.011	8.243	0.203	0.203	0.000	0.000	0.000	0.000
6	A	23	SER	0	-0.012	-0.011	6.724	0.198	0.198	0.000	0.000	0.000	0.000
7	A	24	TRP	0	0.007	0.001	8.388	0.154	0.154	0.000	0.000	0.000	0.000
8	A	25	LEU	0	0.009	-0.007	9.938	0.103	0.103	0.000	0.000	0.000	0.000
9	A	26	LEU	0	0.027	0.013	12.008	0.047	0.047	0.000	0.000	0.000	0.000
10	A	27	GLN	0	-0.030	-0.007	8.637	0.121	0.121	0.000	0.000	0.000	0.000
11	A	28	GLN	0	-0.058	-0.027	12.845	0.046	0.046	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.928	-0.954	16.060	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	30	GLN	0	0.020	0.015	15.728	0.044	0.044	0.000	0.000	0.000	0.000
14	A	31	LYS	1	0.828	0.910	14.315	-0.377	-0.377	0.000	0.000	0.000	0.000
15	A	32	GLY	0	-0.007	0.002	19.456	0.007	0.007	0.000	0.000	0.000	0.000
16	A	33	ILE	0	-0.118	-0.053	17.628	0.001	0.001	0.000	0.000	0.000	0.000
17	A	34	ILE	0	-0.002	0.010	17.080	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	35	ASP	-1	-0.775	-0.894	21.384	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	36	ALA	0	0.031	-0.001	20.886	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	37	GLU	-1	-0.809	-0.882	21.284	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	38	LEU	0	0.053	0.036	20.593	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	39	THR	0	-0.041	-0.028	16.101	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	40	ILE	0	-0.015	-0.016	17.493	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	41	VAL	0	0.046	0.048	19.606	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	42	LEU	0	0.018	-0.004	16.245	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	43	SER	0	-0.037	-0.014	14.801	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	44	SER	0	-0.002	-0.011	15.819	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	45	ILE	0	0.025	0.023	18.141	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	46	SER	0	-0.059	-0.025	13.048	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	47	MET	0	-0.032	-0.023	14.378	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	48	ALA	0	0.055	0.010	15.783	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	49	CYS	0	0.007	-0.009	15.679	0.015	0.015	0.000	0.000	0.000	0.000
33	A	50	LYS	1	0.906	0.969	10.200	0.631	0.631	0.000	0.000	0.000	0.000
34	A	51	GLN	0	-0.033	-0.026	14.880	0.020	0.020	0.000	0.000	0.000	0.000
35	A	52	ILE	0	0.045	0.029	18.255	0.012	0.012	0.000	0.000	0.000	0.000
36	A	53	ALA	0	0.018	0.015	15.856	0.013	0.013	0.000	0.000	0.000	0.000
37	A	54	SER	0	-0.044	-0.019	17.412	0.018	0.018	0.000	0.000	0.000	0.000
38	A	55	LEU	0	-0.026	-0.017	18.747	0.015	0.015	0.000	0.000	0.000	0.000
39	A	56	VAL	0	0.016	0.010	20.730	0.013	0.013	0.000	0.000	0.000	0.000
40	A	57	GLN	0	-0.045	-0.019	15.320	0.005	0.005	0.000	0.000	0.000	0.000
41	A	58	ARG	1	0.915	0.957	21.115	0.184	0.184	0.000	0.000	0.000	0.000
42	A	59	ALA	0	0.067	0.049	23.756	0.008	0.008	0.000	0.000	0.000	0.000
43	A	60	ASN	0	0.020	-0.004	26.597	0.009	0.009	0.000	0.000	0.000	0.000
44	A	61	ILE	0	-0.025	-0.013	24.919	0.005	0.005	0.000	0.000	0.000	0.000
45	A	62	SER	0	-0.020	-0.022	26.406	0.003	0.003	0.000	0.000	0.000	0.000
46	A	63	ASN	0	0.034	0.015	29.060	0.003	0.003	0.000	0.000	0.000	0.000
47	A	64	LEU	0	-0.064	-0.012	31.463	0.007	0.007	0.000	0.000	0.000	0.000
48	A	65	THR	0	-0.068	-0.034	32.401	0.003	0.003	0.000	0.000	0.000	0.000
49	A	66	GLY	0	-0.020	0.010	32.819	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	76	GLU	-1	-0.959	-1.005	35.962	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	77	ASP	-1	-0.911	-0.925	31.750	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	78	GLN	0	-0.022	-0.009	26.857	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	79	LYS	1	0.837	0.941	30.791	0.060	0.060	0.000	0.000	0.000	0.000
54	A	80	LYS	1	0.984	0.976	32.310	0.089	0.089	0.000	0.000	0.000	0.000
55	A	81	LEU	0	0.035	0.014	25.467	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	82	ASP	-1	-0.766	-0.884	27.482	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	83	VAL	0	-0.027	-0.022	28.873	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	84	ILE	0	-0.003	0.002	26.214	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	85	SER	0	-0.005	-0.017	24.503	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	86	ASN	0	0.041	0.009	25.040	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	87	GLU	-1	-0.978	-0.978	27.518	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	88	VAL	0	-0.042	-0.020	21.360	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	89	PHE	0	0.031	0.009	22.714	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	90	SER	0	0.012	-0.011	24.085	0.002	0.002	0.000	0.000	0.000	0.000
65	A	91	ASN	0	-0.071	-0.042	24.761	0.011	0.011	0.000	0.000	0.000	0.000
66	A	92	CYS	0	-0.094	-0.035	20.423	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	93	LEU	0	0.061	0.037	21.874	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	94	ARG	1	0.967	1.005	24.345	0.125	0.125	0.000	0.000	0.000	0.000
69	A	95	SER	0	-0.085	-0.049	23.279	0.011	0.011	0.000	0.000	0.000	0.000
70	A	96	SER	0	-0.001	0.002	24.009	0.004	0.004	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.063	0.027	26.469	0.011	0.011	0.000	0.000	0.000	0.000
72	A	98	ARG	1	0.772	0.896	29.372	0.043	0.043	0.000	0.000	0.000	0.000
73	A	99	THR	0	-0.021	-0.009	28.147	0.003	0.003	0.000	0.000	0.000	0.000
74	A	100	GLY	0	0.052	0.031	31.344	0.000	0.000	0.000	0.000	0.000	0.000
75	A	101	ILE	0	-0.037	-0.022	31.987	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	102	ILE	0	0.008	0.003	34.157	0.004	0.004	0.000	0.000	0.000	0.000
77	A	103	ALA	0	-0.018	-0.026	35.607	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	104	SER	0	-0.015	0.001	35.914	0.001	0.001	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.915	-0.964	37.830	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.978	-0.979	40.691	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.901	-0.952	36.993	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	108	ASP	-1	-0.836	-0.942	34.559	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	109	VAL	0	-0.017	-0.003	29.350	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	110	PRO	0	-0.062	-0.017	31.772	0.004	0.004	0.000	0.000	0.000	0.000
85	A	111	VAL	0	0.054	0.019	29.914	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	112	ALA	0	-0.019	0.006	27.977	0.002	0.002	0.000	0.000	0.000	0.000
87	A	113	VAL	0	0.004	-0.006	29.188	0.001	0.001	0.000	0.000	0.000	0.000
88	A	114	GLU	-1	-0.904	-0.968	26.972	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	115	GLU	-1	-0.763	-0.863	29.478	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	116	SER	0	0.022	0.003	27.743	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	117	TYR	0	-0.089	-0.055	29.845	0.008	0.008	0.000	0.000	0.000	0.000
92	A	118	SER	0	-0.094	-0.074	29.493	0.005	0.005	0.000	0.000	0.000	0.000
93	A	119	GLY	0	0.058	0.044	32.468	0.005	0.005	0.000	0.000	0.000	0.000
94	A	120	ASN	0	-0.049	-0.018	29.422	0.009	0.009	0.000	0.000	0.000	0.000
95	A	121	TYR	0	-0.048	-0.040	25.576	0.008	0.008	0.000	0.000	0.000	0.000
96	A	122	ILE	0	0.039	0.022	28.676	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	123	VAL	0	-0.047	-0.014	23.873	0.003	0.003	0.000	0.000	0.000	0.000
98	A	124	VAL	0	-0.019	-0.004	26.886	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	125	PHE	0	-0.012	-0.033	21.344	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	126	ASP	-1	-0.815	-0.907	25.934	-0.058	-0.058	0.000	0.000	0.000	0.000
101	A	127	PRO	0	-0.015	-0.008	24.688	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	128	LEU	0	-0.027	-0.012	23.853	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	129	ASP	-1	-0.751	-0.852	25.675	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	130	GLY	0	0.014	0.003	27.369	0.009	0.009	0.000	0.000	0.000	0.000
105	A	131	SER	0	0.007	0.001	30.157	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	132	SER	0	-0.010	-0.002	32.326	0.000	0.000	0.000	0.000	0.000	0.000
107	A	133	ASN	0	0.010	-0.038	31.507	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	134	LEU	0	-0.069	-0.029	31.224	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	135	ASP	-1	-0.918	-0.964	30.639	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	136	ALA	0	-0.006	0.009	27.116	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	137	ALA	0	-0.060	-0.017	26.977	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	138	VAL	0	-0.066	-0.040	24.285	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	139	SER	0	-0.026	-0.032	22.040	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	140	THR	0	0.026	0.014	22.201	0.006	0.006	0.000	0.000	0.000	0.000
115	A	141	GLY	0	-0.029	-0.033	21.036	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	142	SER	0	-0.016	0.004	20.484	0.000	0.000	0.000	0.000	0.000	0.000
117	A	143	ILE	0	0.007	-0.004	21.345	0.001	0.001	0.000	0.000	0.000	0.000
118	A	144	PHE	0	-0.018	-0.001	17.863	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	145	GLY	0	0.025	0.011	23.401	0.010	0.010	0.000	0.000	0.000	0.000
120	A	146	ILE	0	-0.032	-0.014	21.273	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	147	TYR	0	0.061	0.007	25.520	0.013	0.013	0.000	0.000	0.000	0.000
122	A	148	SER	0	-0.017	0.002	28.885	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	149	PRO	0	-0.022	-0.017	30.632	0.005	0.005	0.000	0.000	0.000	0.000
124	A	150	ASN	0	-0.067	-0.042	34.042	0.003	0.003	0.000	0.000	0.000	0.000
125	A	151	ASP	-1	-0.900	-0.946	37.534	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.950	-0.974	36.668	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	153	CYS	0	-0.051	-0.023	37.135	0.004	0.004	0.000	0.000	0.000	0.000
128	A	154	LEU	0	-0.033	-0.015	33.573	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	155	PRO	0	-0.031	-0.003	37.770	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	164	ASN	0	-0.001	-0.019	33.696	0.000	0.000	0.000	0.000	0.000	0.000
131	A	165	THR	0	-0.046	-0.023	36.679	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	166	LEU	0	0.005	0.024	35.318	0.002	0.002	0.000	0.000	0.000	0.000
133	A	167	GLY	0	0.030	0.019	39.353	0.001	0.001	0.000	0.000	0.000	0.000
134	A	168	THR	0	-0.002	-0.024	42.075	0.000	0.000	0.000	0.000	0.000	0.000
135	A	169	GLU	-1	-0.939	-0.963	43.784	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	170	GLU	-1	-0.828	-0.936	39.285	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	171	GLN	0	-0.039	-0.040	38.920	0.002	0.002	0.000	0.000	0.000	0.000
138	A	172	ARG	1	0.985	0.979	39.595	0.015	0.015	0.000	0.000	0.000	0.000
139	A	174	ILE	0	0.056	0.015	34.482	0.002	0.002	0.000	0.000	0.000	0.000
140	A	175	VAL	0	-0.046	-0.009	36.264	0.002	0.002	0.000	0.000	0.000	0.000
141	A	176	ASN	0	-0.040	-0.029	38.118	0.004	0.004	0.000	0.000	0.000	0.000
142	A	177	VAL	0	0.015	0.032	34.650	0.003	0.003	0.000	0.000	0.000	0.000
143	A	178	CYS	0	-0.057	-0.010	32.491	0.001	0.001	0.000	0.000	0.000	0.000
144	A	179	GLN	0	0.002	0.004	33.924	0.004	0.004	0.000	0.000	0.000	0.000
145	A	180	PRO	0	-0.030	-0.024	31.208	0.004	0.004	0.000	0.000	0.000	0.000
146	A	181	GLY	0	0.023	0.010	31.301	0.004	0.004	0.000	0.000	0.000	0.000
147	A	182	SER	0	-0.107	-0.050	33.536	0.005	0.005	0.000	0.000	0.000	0.000
148	A	183	ASN	0	0.011	0.004	31.405	0.003	0.003	0.000	0.000	0.000	0.000
149	A	184	LEU	0	0.018	0.024	26.163	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	185	LEU	0	-0.032	-0.018	24.883	0.009	0.009	0.000	0.000	0.000	0.000
151	A	186	ALA	0	-0.033	-0.022	20.619	0.011	0.011	0.000	0.000	0.000	0.000
152	A	187	ALA	0	-0.003	0.004	21.195	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	188	GLY	0	0.027	-0.001	18.769	0.012	0.012	0.000	0.000	0.000	0.000
154	A	189	TYR	0	-0.012	-0.028	18.213	0.007	0.007	0.000	0.000	0.000	0.000
155	A	190	CYS	0	-0.034	-0.006	15.691	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	191	MET	0	-0.016	0.010	16.864	0.017	0.017	0.000	0.000	0.000	0.000
157	A	192	TYR	0	-0.032	-0.030	16.619	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	193	SER	0	0.069	0.015	17.494	0.028	0.028	0.000	0.000	0.000	0.000
159	A	194	SER	0	-0.076	-0.030	17.722	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	195	SER	0	0.007	0.003	12.388	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	196	VAL	0	0.019	0.010	12.461	0.029	0.029	0.000	0.000	0.000	0.000
162	A	197	ILE	0	-0.048	-0.016	11.829	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	198	PHE	0	0.040	0.012	11.797	0.018	0.018	0.000	0.000	0.000	0.000
164	A	199	VAL	0	-0.011	-0.002	12.744	0.021	0.021	0.000	0.000	0.000	0.000
165	A	200	LEU	0	0.012	0.004	13.991	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	201	THR	0	-0.011	-0.001	16.278	0.040	0.040	0.000	0.000	0.000	0.000
167	A	202	ILE	0	0.014	-0.008	17.089	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	203	GLY	0	0.067	0.037	20.044	0.004	0.004	0.000	0.000	0.000	0.000
169	A	204	LYS	1	0.868	0.937	19.227	-0.144	-0.144	0.000	0.000	0.000	0.000
170	A	205	GLY	0	0.072	0.049	18.030	0.036	0.036	0.000	0.000	0.000	0.000
171	A	206	VAL	0	-0.028	-0.011	16.445	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	207	PHE	0	-0.030	-0.016	11.134	0.063	0.063	0.000	0.000	0.000	0.000
173	A	208	VAL	0	0.016	0.007	11.608	-0.074	-0.074	0.000	0.000	0.000	0.000
174	A	209	PHE	0	0.026	0.004	7.178	0.052	0.052	0.000	0.000	0.000	0.000
175	A	210	THR	0	0.018	0.006	7.438	0.050	0.050	0.000	0.000	0.000	0.000
176	A	211	LEU	0	-0.042	-0.013	6.900	-0.214	-0.214	0.000	0.000	0.000	0.000
177	A	212	ASP	-1	-0.847	-0.931	4.418	-1.396	-1.194	-0.001	-0.025	-0.176	0.000
178	A	213	PRO	0	-0.053	-0.051	6.639	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	214	LEU	0	-0.053	-0.014	7.327	0.075	0.075	0.000	0.000	0.000	0.000
180	A	215	TYR	0	-0.018	-0.011	4.457	-0.002	0.112	-0.001	-0.005	-0.108	0.000
181	A	216	GLY	0	0.013	0.032	7.433	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	217	GLU	-1	-0.956	-0.991	5.017	-1.152	-1.152	0.000	0.000	0.000	0.000
183	A	218	PHE	0	-0.013	-0.003	5.723	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	219	VAL	0	0.011	-0.004	2.207	-0.365	-1.510	4.823	-0.645	-3.032	-0.005
185	A	220	LEU	0	-0.010	-0.001	4.361	0.213	0.364	-0.001	-0.011	-0.139	0.000
186	A	221	THR	0	-0.020	-0.017	5.065	0.207	0.323	-0.001	-0.004	-0.111	0.000
187	A	222	GLN	0	-0.028	-0.017	7.579	0.057	0.057	0.000	0.000	0.000	0.000
188	A	223	GLU	-1	-0.932	-0.960	9.191	1.059	1.059	0.000	0.000	0.000	0.000
189	A	224	ASN	0	-0.055	-0.026	11.771	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	225	LEU	0	-0.008	0.003	15.352	0.004	0.004	0.000	0.000	0.000	0.000
191	A	226	GLN	0	-0.022	-0.017	16.649	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	227	ILE	0	-0.036	0.010	20.213	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	228	PRO	0	-0.021	-0.012	22.301	0.002	0.002	0.000	0.000	0.000	0.000
194	A	229	LYS	1	0.957	0.964	25.037	-0.125	-0.125	0.000	0.000	0.000	0.000
195	A	230	SER	0	0.009	0.011	28.413	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	231	GLY	0	0.068	0.023	28.529	0.007	0.007	0.000	0.000	0.000	0.000
197	A	232	LYS	1	0.871	0.961	29.858	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	233	ILE	0	-0.022	-0.018	27.667	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	234	TYR	0	-0.038	-0.026	31.630	0.003	0.003	0.000	0.000	0.000	0.000
200	A	235	SER	0	-0.041	-0.044	30.382	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	236	PHE	0	0.077	0.034	32.407	0.000	0.000	0.000	0.000	0.000	0.000
202	A	237	ASN	0	0.069	0.042	35.563	0.000	0.000	0.000	0.000	0.000	0.000
203	A	238	GLU	-1	-0.803	-0.904	37.290	0.006	0.006	0.000	0.000	0.000	0.000
204	A	239	GLY	0	-0.001	0.020	39.991	0.001	0.001	0.000	0.000	0.000	0.000
205	A	240	ASN	0	-0.003	-0.009	40.580	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	241	TYR	0	-0.010	-0.015	43.349	0.000	0.000	0.000	0.000	0.000	0.000
207	A	242	LYS	1	0.913	0.937	44.732	0.003	0.003	0.000	0.000	0.000	0.000
208	A	243	LEU	0	-0.064	-0.023	45.109	0.000	0.000	0.000	0.000	0.000	0.000
209	A	244	TRP	0	0.051	0.023	39.721	0.001	0.001	0.000	0.000	0.000	0.000
210	A	245	ASP	-1	-0.889	-0.947	46.195	0.004	0.004	0.000	0.000	0.000	0.000
211	A	246	GLU	-1	-0.891	-0.979	47.455	0.007	0.007	0.000	0.000	0.000	0.000
212	A	247	ASN	0	-0.018	0.008	46.333	0.002	0.002	0.000	0.000	0.000	0.000
213	A	248	LEU	0	0.031	0.010	40.395	0.002	0.002	0.000	0.000	0.000	0.000
214	A	249	LYS	1	0.839	0.929	43.902	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	250	LYS	1	0.952	0.986	45.829	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	251	TYR	0	0.041	0.022	36.639	0.000	0.000	0.000	0.000	0.000	0.000
217	A	252	ILE	0	-0.020	-0.015	39.318	0.001	0.001	0.000	0.000	0.000	0.000
218	A	253	ASP	-1	-0.895	-0.935	42.180	0.011	0.011	0.000	0.000	0.000	0.000
219	A	254	ASP	-1	-0.807	-0.897	43.766	0.023	0.023	0.000	0.000	0.000	0.000
220	A	255	LEU	0	-0.080	-0.024	37.398	0.003	0.003	0.000	0.000	0.000	0.000
221	A	256	LYS	1	0.808	0.882	39.947	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	257	GLU	-1	-0.923	-0.948	42.054	0.021	0.021	0.000	0.000	0.000	0.000
223	A	258	PRO	0	-0.080	-0.033	41.621	0.003	0.003	0.000	0.000	0.000	0.000
224	A	259	GLY	0	0.030	0.010	41.206	0.000	0.000	0.000	0.000	0.000	0.000
225	A	260	PRO	0	0.017	0.013	40.570	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	261	SER	0	-0.053	-0.036	38.995	0.001	0.001	0.000	0.000	0.000	0.000
227	A	262	GLY	0	0.023	0.022	40.970	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	263	LYS	1	0.929	0.957	32.444	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	264	PRO	0	0.032	0.024	38.594	0.003	0.003	0.000	0.000	0.000	0.000
230	A	265	TYR	0	-0.056	-0.056	34.604	0.003	0.003	0.000	0.000	0.000	0.000
231	A	266	SER	0	-0.076	-0.031	31.861	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	267	ALA	0	0.052	0.033	33.372	0.002	0.002	0.000	0.000	0.000	0.000
233	A	268	ARG	1	0.858	0.914	28.387	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	269	TYR	0	0.016	0.017	30.607	0.002	0.002	0.000	0.000	0.000	0.000
235	A	270	ILE	0	-0.048	-0.021	24.806	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	271	GLY	0	0.031	0.024	29.091	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	272	SER	0	-0.026	0.005	25.554	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	273	LEU	0	0.041	0.019	26.982	0.005	0.005	0.000	0.000	0.000	0.000
239	A	274	VAL	0	0.036	0.010	21.074	0.008	0.008	0.000	0.000	0.000	0.000
240	A	275	GLY	0	0.023	0.018	22.376	0.005	0.005	0.000	0.000	0.000	0.000
241	A	276	ASP	-1	-0.774	-0.898	23.444	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	277	PHE	0	0.009	0.024	22.354	0.013	0.013	0.000	0.000	0.000	0.000
243	A	278	HIS	0	0.095	0.063	16.133	0.013	0.013	0.000	0.000	0.000	0.000
244	A	279	ARG	1	0.825	0.901	21.040	0.015	0.015	0.000	0.000	0.000	0.000
245	A	280	THR	0	-0.054	-0.038	22.698	0.013	0.013	0.000	0.000	0.000	0.000
246	A	281	LEU	0	-0.011	-0.007	18.996	0.014	0.014	0.000	0.000	0.000	0.000
247	A	282	LEU	0	-0.025	-0.011	16.711	0.020	0.020	0.000	0.000	0.000	0.000
248	A	283	TYR	0	-0.076	-0.044	18.992	0.022	0.022	0.000	0.000	0.000	0.000
249	A	284	GLY	0	0.012	0.028	23.313	0.003	0.003	0.000	0.000	0.000	0.000
250	A	285	GLY	0	-0.032	-0.023	25.947	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	286	ILE	0	-0.072	-0.032	29.446	0.002	0.002	0.000	0.000	0.000	0.000
252	A	287	TYR	0	0.041	0.004	29.345	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	288	GLY	0	0.021	-0.004	31.387	0.003	0.003	0.000	0.000	0.000	0.000
254	A	289	TYR	0	-0.043	-0.016	33.851	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	290	PRO	0	-0.029	-0.006	36.038	0.000	0.000	0.000	0.000	0.000	0.000
256	A	291	ARG	1	0.978	1.004	39.550	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	292	ASP	-1	-0.880	-0.955	42.559	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	293	LYS	1	0.885	0.921	45.366	0.002	0.002	0.000	0.000	0.000	0.000
259	A	294	LYS	1	0.905	0.951	46.882	0.010	0.010	0.000	0.000	0.000	0.000
260	A	295	SER	0	0.086	0.078	43.023	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	296	LYS	1	0.920	0.945	44.134	0.001	0.001	0.000	0.000	0.000	0.000
262	A	297	ASN	0	0.002	-0.017	42.008	0.004	0.004	0.000	0.000	0.000	0.000
263	A	298	GLY	0	0.055	0.050	39.477	0.000	0.000	0.000	0.000	0.000	0.000
264	A	299	LYS	1	0.978	0.981	34.144	0.031	0.031	0.000	0.000	0.000	0.000
265	A	300	LEU	0	0.000	0.011	31.587	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	301	ARG	1	0.889	0.953	31.746	0.047	0.047	0.000	0.000	0.000	0.000
267	A	302	LEU	0	-0.013	-0.014	32.971	0.000	0.000	0.000	0.000	0.000	0.000
268	A	303	LEU	0	0.015	-0.001	32.245	0.002	0.002	0.000	0.000	0.000	0.000
269	A	304	TYR	0	0.049	0.006	30.047	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	305	GLU	-1	-0.772	-0.875	28.392	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	306	CYS	0	-0.056	-0.035	28.256	0.003	0.003	0.000	0.000	0.000	0.000
272	A	307	ALA	0	0.052	0.049	29.680	0.007	0.007	0.000	0.000	0.000	0.000
273	A	308	PRO	0	0.020	0.010	24.764	0.009	0.009	0.000	0.000	0.000	0.000
274	A	309	MET	0	-0.011	-0.003	22.886	0.007	0.007	0.000	0.000	0.000	0.000
275	A	310	SER	0	-0.001	-0.024	25.754	0.012	0.012	0.000	0.000	0.000	0.000
276	A	311	PHE	0	0.022	0.017	23.429	0.011	0.011	0.000	0.000	0.000	0.000
277	A	312	ILE	0	-0.013	-0.003	20.482	0.014	0.014	0.000	0.000	0.000	0.000
278	A	313	VAL	0	-0.011	-0.013	22.683	0.017	0.017	0.000	0.000	0.000	0.000
279	A	314	GLU	-1	-0.826	-0.891	24.837	0.064	0.064	0.000	0.000	0.000	0.000
280	A	315	GLN	0	-0.039	-0.007	21.276	0.028	0.028	0.000	0.000	0.000	0.000
281	A	316	ALA	0	-0.016	0.003	20.781	0.022	0.022	0.000	0.000	0.000	0.000
282	A	317	GLY	0	0.001	0.012	21.821	0.011	0.011	0.000	0.000	0.000	0.000
283	A	318	GLY	0	-0.014	-0.020	25.110	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	319	LYS	1	0.866	0.926	27.260	-0.048	-0.048	0.000	0.000	0.000	0.000
285	A	320	GLY	0	0.088	0.031	30.359	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	321	SER	0	-0.046	-0.024	31.491	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	322	ASP	-1	-0.775	-0.900	35.261	0.012	0.012	0.000	0.000	0.000	0.000
288	A	323	GLY	0	-0.067	-0.049	37.852	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	324	HIS	0	-0.087	-0.048	39.961	0.001	0.001	0.000	0.000	0.000	0.000
290	A	325	GLN	0	-0.019	-0.004	39.172	0.005	0.005	0.000	0.000	0.000	0.000
291	A	326	ARG	1	0.791	0.890	30.996	-0.042	-0.042	0.000	0.000	0.000	0.000
292	A	327	VAL	0	0.059	0.011	32.834	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	328	LEU	0	-0.045	-0.029	29.110	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	329	ASP	-1	-0.871	-0.918	33.670	0.032	0.032	0.000	0.000	0.000	0.000
295	A	330	ILE	0	-0.100	-0.038	36.786	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	331	GLN	0	0.010	0.010	37.025	0.001	0.001	0.000	0.000	0.000	0.000
297	A	332	PRO	0	-0.026	-0.026	36.356	0.000	0.000	0.000	0.000	0.000	0.000
298	A	333	THR	0	-0.053	-0.023	39.541	0.000	0.000	0.000	0.000	0.000	0.000
299	A	334	GLU	-1	-0.900	-0.969	41.634	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	335	ILE	0	-0.015	0.029	36.309	0.001	0.001	0.000	0.000	0.000	0.000
301	A	336	HIS	0	-0.035	-0.002	37.286	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	337	GLN	0	0.028	0.035	38.927	0.000	0.000	0.000	0.000	0.000	0.000
303	A	338	ARG	1	0.829	0.926	37.429	0.024	0.024	0.000	0.000	0.000	0.000
304	A	339	VAL	0	-0.016	-0.018	35.758	0.003	0.003	0.000	0.000	0.000	0.000
305	A	340	PRO	0	-0.059	-0.018	36.900	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	341	LEU	0	0.005	0.007	30.257	0.002	0.002	0.000	0.000	0.000	0.000
307	A	342	TYR	0	-0.004	0.001	34.202	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	343	ILE	0	-0.003	-0.002	27.592	0.003	0.003	0.000	0.000	0.000	0.000
309	A	344	GLY	0	0.047	0.013	27.512	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	345	SER	0	0.009	-0.001	27.414	0.003	0.003	0.000	0.000	0.000	0.000
311	A	346	THR	0	0.009	-0.001	28.924	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	347	GLU	-1	-0.894	-0.953	31.218	0.072	0.072	0.000	0.000	0.000	0.000
313	A	348	GLU	-1	-0.863	-0.905	31.740	0.046	0.046	0.000	0.000	0.000	0.000
314	A	349	VAL	0	-0.024	-0.016	31.735	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	350	GLU	-1	-0.908	-0.959	34.599	0.057	0.057	0.000	0.000	0.000	0.000
316	A	351	LYS	1	0.879	0.956	36.909	-0.042	-0.042	0.000	0.000	0.000	0.000
317	A	352	VAL	0	-0.017	-0.013	36.989	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	353	GLU	-1	-0.788	-0.886	37.992	0.034	0.034	0.000	0.000	0.000	0.000
319	A	354	LYS	1	0.902	0.958	40.714	-0.040	-0.040	0.000	0.000	0.000	0.000
320	A	355	TYR	0	-0.124	-0.082	42.628	0.000	0.000	0.000	0.000	0.000	0.000
321	A	356	LEU	0	-0.050	-0.009	41.362	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	357	ALA	0	-0.030	0.005	44.956	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ILE)