FMO DATABASE

FMODB ID: 3JYKL

Calculation Name: 3ZLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZLC

Chain ID: A

ChEMBL ID:

UniProt ID: Q04651

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2840088.356988
FMO2-HF: Nuclear repulsion	2748927.2855
FMO2-HF: Total energy	-91161.071488
FMO2-MP2: Total energy	-91428.522525

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:51:ILE)

Summations of interaction energy for fragment #1(A:51: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.
-9.638	-3.936	4.18	-3.851	-6.032	-0.016

Interaction energy analysis for fragmet #1(A:51:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.023

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	53	GLN	0	-0.037	-0.021	3.388	-1.121	1.625	0.053	-1.326	-1.474	0.002
4	A	54	GLN	0	-0.055	-0.024	5.438	0.529	0.529	0.000	0.000	0.000	0.000
5	A	55	TYR	0	0.023	0.015	9.171	0.133	0.133	0.000	0.000	0.000	0.000
6	A	56	VAL	0	-0.049	-0.020	12.342	0.032	0.032	0.000	0.000	0.000	0.000
7	A	57	VAL	0	0.023	0.002	14.873	0.009	0.009	0.000	0.000	0.000	0.000
8	A	58	ASP	-1	-0.808	-0.881	17.107	-0.224	-0.224	0.000	0.000	0.000	0.000
9	A	59	SER	0	-0.086	-0.051	18.344	0.030	0.030	0.000	0.000	0.000	0.000
10	A	60	GLN	0	-0.057	-0.043	18.995	0.018	0.018	0.000	0.000	0.000	0.000
11	A	61	VAL	0	0.034	0.031	20.730	0.008	0.008	0.000	0.000	0.000	0.000
12	A	62	ARG	1	0.838	0.928	16.580	0.033	0.033	0.000	0.000	0.000	0.000
13	A	63	ASP	-1	-0.894	-0.953	23.021	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	64	THR	0	-0.064	-0.034	25.574	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	65	VAL	0	-0.020	-0.007	21.208	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	66	GLN	0	0.029	0.016	22.622	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	67	ILE	0	0.007	0.007	22.698	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	68	ASN	0	-0.029	0.004	20.612	0.022	0.022	0.000	0.000	0.000	0.000
19	A	69	MET	0	0.009	0.003	24.102	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	70	ASP	-1	-0.823	-0.882	26.153	0.008	0.008	0.000	0.000	0.000	0.000
21	A	71	ILE	0	0.020	0.002	27.389	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	72	TYR	0	0.034	0.027	30.115	0.007	0.007	0.000	0.000	0.000	0.000
23	A	73	VAL	0	0.017	-0.006	33.281	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	74	ASN	0	-0.045	-0.015	36.034	0.003	0.003	0.000	0.000	0.000	0.000
25	A	75	THR	0	-0.013	-0.028	39.213	0.000	0.000	0.000	0.000	0.000	0.000
26	A	76	LYS	1	0.875	0.942	40.612	0.012	0.012	0.000	0.000	0.000	0.000
27	A	77	CYS	0	-0.014	0.026	37.858	0.002	0.002	0.000	0.000	0.000	0.000
28	A	78	ASP	-1	-0.831	-0.905	41.444	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	79	TRP	0	-0.069	-0.065	44.143	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	80	LEU	0	-0.024	-0.006	38.065	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	81	GLN	0	-0.053	-0.035	40.477	0.004	0.004	0.000	0.000	0.000	0.000
32	A	82	ILE	0	0.055	0.027	33.972	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	83	ASN	0	-0.038	-0.025	35.997	0.005	0.005	0.000	0.000	0.000	0.000
34	A	84	VAL	0	0.047	0.026	31.416	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	85	ARG	1	0.839	0.923	33.624	0.083	0.083	0.000	0.000	0.000	0.000
36	A	86	ASP	-1	-0.731	-0.841	31.442	-0.076	-0.076	0.000	0.000	0.000	0.000
37	A	87	GLN	0	-0.044	-0.030	31.299	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	88	THR	0	-0.119	-0.066	33.344	0.004	0.004	0.000	0.000	0.000	0.000
39	A	89	MET	0	-0.074	-0.023	33.622	0.008	0.008	0.000	0.000	0.000	0.000
40	A	90	ASP	-1	-0.873	-0.937	37.166	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	91	ARG	1	0.829	0.892	37.986	0.056	0.056	0.000	0.000	0.000	0.000
42	A	92	LYS	1	0.902	0.968	33.049	0.034	0.034	0.000	0.000	0.000	0.000
43	A	93	LEU	0	-0.027	-0.021	37.187	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	94	VAL	0	-0.038	-0.017	33.294	0.002	0.002	0.000	0.000	0.000	0.000
45	A	95	LEU	0	-0.069	-0.048	36.495	0.000	0.000	0.000	0.000	0.000	0.000
46	A	96	GLU	-1	-0.960	-0.972	36.457	0.005	0.005	0.000	0.000	0.000	0.000
47	A	97	GLU	-1	-0.822	-0.912	31.745	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	98	LEU	0	-0.046	-0.021	30.425	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	99	GLN	0	-0.050	-0.011	33.276	0.002	0.002	0.000	0.000	0.000	0.000
50	A	100	LEU	0	-0.014	-0.030	34.644	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	101	GLU	-1	-0.882	-0.935	36.734	0.018	0.018	0.000	0.000	0.000	0.000
52	A	102	GLU	-1	-0.842	-0.932	38.317	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	103	MET	0	-0.049	-0.005	34.997	0.003	0.003	0.000	0.000	0.000	0.000
54	A	104	PRO	0	-0.041	-0.007	39.913	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	105	PHE	0	-0.010	-0.021	34.992	0.001	0.001	0.000	0.000	0.000	0.000
56	A	106	PHE	0	-0.028	-0.025	33.068	0.000	0.000	0.000	0.000	0.000	0.000
57	A	107	ILE	0	0.057	0.030	31.408	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	108	PRO	0	0.019	0.023	28.992	0.003	0.003	0.000	0.000	0.000	0.000
59	A	109	TYR	0	0.000	-0.012	29.699	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	110	ASP	-1	-0.940	-0.965	24.400	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	111	THR	0	-0.035	-0.004	24.546	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	112	LYS	1	0.776	0.883	20.091	0.154	0.154	0.000	0.000	0.000	0.000
63	A	113	VAL	0	0.051	0.015	26.124	0.002	0.002	0.000	0.000	0.000	0.000
64	A	114	ASN	0	0.026	-0.005	24.911	0.000	0.000	0.000	0.000	0.000	0.000
65	A	115	ASP	-1	-0.812	-0.896	28.900	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	116	ILE	0	0.004	0.011	30.677	0.005	0.005	0.000	0.000	0.000	0.000
67	A	117	ASN	0	-0.061	-0.022	32.132	0.006	0.006	0.000	0.000	0.000	0.000
68	A	118	GLU	-1	-0.990	-0.988	35.574	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	129	GLY	0	-0.035	-0.036	33.817	0.001	0.001	0.000	0.000	0.000	0.000
70	A	130	GLU	-1	-0.787	-0.870	33.114	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	131	ALA	0	-0.035	-0.023	33.309	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	132	ILE	0	-0.029	-0.001	32.729	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	133	PRO	0	0.024	0.018	35.998	0.003	0.003	0.000	0.000	0.000	0.000
74	A	134	ALA	0	0.021	0.012	39.102	0.002	0.002	0.000	0.000	0.000	0.000
75	A	135	GLU	-1	-0.895	-0.954	40.581	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	136	PHE	0	-0.005	-0.008	37.743	0.002	0.002	0.000	0.000	0.000	0.000
77	A	137	ARG	1	0.807	0.893	31.754	0.032	0.032	0.000	0.000	0.000	0.000
78	A	138	GLU	-1	-0.917	-0.962	34.687	0.011	0.011	0.000	0.000	0.000	0.000
79	A	139	LYS	1	0.780	0.892	37.390	0.014	0.014	0.000	0.000	0.000	0.000
80	A	140	LEU	0	-0.011	0.001	37.231	0.002	0.002	0.000	0.000	0.000	0.000
81	A	141	ASP	-1	-0.801	-0.914	41.241	0.018	0.018	0.000	0.000	0.000	0.000
82	A	142	THR	0	-0.119	-0.065	42.638	0.003	0.003	0.000	0.000	0.000	0.000
83	A	143	ARG	1	0.865	0.924	42.613	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	144	SER	0	0.061	0.039	38.505	0.000	0.000	0.000	0.000	0.000	0.000
85	A	145	PHE	0	-0.008	0.018	35.505	0.002	0.002	0.000	0.000	0.000	0.000
86	A	154	ALA	0	-0.045	-0.036	47.124	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	155	HIS	0	0.017	0.008	45.046	0.000	0.000	0.000	0.000	0.000	0.000
88	A	156	LEU	0	0.042	0.024	47.528	0.000	0.000	0.000	0.000	0.000	0.000
89	A	157	PRO	0	0.063	0.029	46.660	0.000	0.000	0.000	0.000	0.000	0.000
90	A	158	GLU	-1	-0.933	-0.966	44.587	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	159	PHE	0	0.006	-0.002	41.716	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	160	ASN	0	-0.060	-0.039	42.530	0.005	0.005	0.000	0.000	0.000	0.000
93	A	161	GLY	0	0.013	0.000	39.486	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	163	HIS	0	0.023	-0.011	30.373	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	164	VAL	0	-0.029	-0.026	32.431	0.003	0.003	0.000	0.000	0.000	0.000
96	A	165	PHE	0	0.003	0.001	29.343	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	166	GLY	0	0.010	0.005	28.520	0.005	0.005	0.000	0.000	0.000	0.000
98	A	167	SER	0	-0.022	-0.024	24.800	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	168	ILE	0	-0.016	-0.001	27.349	0.005	0.005	0.000	0.000	0.000	0.000
100	A	169	PRO	0	-0.013	0.009	27.447	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	170	VAL	0	-0.039	-0.025	26.556	0.000	0.000	0.000	0.000	0.000	0.000
102	A	171	ASN	0	-0.005	-0.029	27.569	0.005	0.005	0.000	0.000	0.000	0.000
103	A	172	ARG	1	0.850	0.949	18.234	0.149	0.149	0.000	0.000	0.000	0.000
104	A	173	VAL	0	-0.049	-0.034	25.572	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	174	SER	0	0.004	-0.006	27.690	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	175	GLY	0	0.024	-0.011	28.736	0.013	0.013	0.000	0.000	0.000	0.000
107	A	176	GLU	-1	-0.800	-0.865	29.888	-0.096	-0.096	0.000	0.000	0.000	0.000
108	A	177	LEU	0	0.044	0.040	28.904	0.008	0.008	0.000	0.000	0.000	0.000
109	A	178	GLN	0	-0.065	-0.049	31.653	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	179	ILE	0	0.070	0.048	31.934	0.006	0.006	0.000	0.000	0.000	0.000
111	A	180	THR	0	-0.013	-0.012	35.995	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	181	ALA	0	0.072	0.036	39.608	0.004	0.004	0.000	0.000	0.000	0.000
113	A	182	LYS	1	0.791	0.914	43.158	0.016	0.016	0.000	0.000	0.000	0.000
114	A	183	SER	0	0.006	-0.026	45.386	0.000	0.000	0.000	0.000	0.000	0.000
115	A	184	LEU	0	-0.050	-0.010	47.787	0.000	0.000	0.000	0.000	0.000	0.000
116	A	185	GLY	0	0.045	0.026	50.571	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	186	TYR	0	0.035	0.002	53.692	0.001	0.001	0.000	0.000	0.000	0.000
118	A	187	VAL	0	0.024	0.019	57.077	0.001	0.001	0.000	0.000	0.000	0.000
119	A	188	ALA	0	0.019	-0.009	58.083	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	189	SER	0	-0.028	0.009	54.218	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	190	ARG	1	0.835	0.912	53.172	0.022	0.022	0.000	0.000	0.000	0.000
122	A	191	LYS	1	0.975	0.984	48.390	0.034	0.034	0.000	0.000	0.000	0.000
123	A	192	ALA	0	0.044	0.042	46.657	0.001	0.001	0.000	0.000	0.000	0.000
124	A	193	PRO	0	-0.022	-0.015	48.740	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	194	LEU	0	-0.019	-0.024	47.579	0.000	0.000	0.000	0.000	0.000	0.000
126	A	195	GLU	-1	-0.910	-0.930	47.528	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	196	GLU	-1	-0.824	-0.891	47.035	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	197	LEU	0	-0.062	-0.031	43.254	0.000	0.000	0.000	0.000	0.000	0.000
129	A	198	LYS	1	0.829	0.922	41.731	0.028	0.028	0.000	0.000	0.000	0.000
130	A	199	PHE	0	0.017	0.002	37.267	0.003	0.003	0.000	0.000	0.000	0.000
131	A	200	ASN	0	0.021	0.013	36.131	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	201	HIS	0	-0.038	-0.019	30.637	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	202	VAL	0	0.023	0.008	28.727	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	203	ILE	0	-0.025	-0.007	24.803	0.005	0.005	0.000	0.000	0.000	0.000
135	A	204	ASN	0	0.002	-0.011	25.355	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	205	GLU	-1	-0.848	-0.906	21.039	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	206	PHE	0	-0.007	-0.011	21.780	0.002	0.002	0.000	0.000	0.000	0.000
138	A	207	SER	0	-0.008	-0.010	18.275	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	208	PHE	0	0.009	-0.010	18.735	0.008	0.008	0.000	0.000	0.000	0.000
140	A	209	GLY	0	-0.006	0.006	18.000	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	210	ASP	-1	-0.880	-0.928	16.777	0.077	0.077	0.000	0.000	0.000	0.000
142	A	211	PHE	0	0.048	0.015	16.136	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	212	TYR	0	-0.063	-0.058	9.614	0.043	0.043	0.000	0.000	0.000	0.000
144	A	213	PRO	0	-0.035	-0.040	10.270	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	214	TYR	0	-0.080	-0.042	6.707	0.244	0.244	0.000	0.000	0.000	0.000
146	A	215	ILE	0	-0.025	0.017	9.423	-0.132	-0.132	0.000	0.000	0.000	0.000
147	A	216	ASP	-1	-0.913	-0.959	12.323	-0.237	-0.237	0.000	0.000	0.000	0.000
148	A	217	ASN	0	-0.047	-0.030	14.097	-0.070	-0.070	0.000	0.000	0.000	0.000
149	A	218	PRO	0	-0.014	-0.012	16.628	0.024	0.024	0.000	0.000	0.000	0.000
150	A	219	LEU	0	0.004	0.001	19.199	0.011	0.011	0.000	0.000	0.000	0.000
151	A	220	ASP	-1	-0.741	-0.831	18.728	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	221	ASN	0	-0.021	-0.010	20.754	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	222	THR	0	-0.057	-0.027	23.460	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	223	ALA	0	0.045	0.010	25.944	0.012	0.012	0.000	0.000	0.000	0.000
155	A	224	GLN	0	-0.070	-0.030	29.156	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	225	PHE	0	-0.038	-0.035	32.266	0.009	0.009	0.000	0.000	0.000	0.000
157	A	226	ASN	0	0.072	0.035	36.025	0.001	0.001	0.000	0.000	0.000	0.000
158	A	227	GLN	0	-0.009	-0.014	39.268	0.004	0.004	0.000	0.000	0.000	0.000
159	A	228	ASP	-1	-0.896	-0.933	42.457	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	229	GLU	-1	-0.957	-0.984	41.809	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	230	PRO	0	0.063	0.048	41.044	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	231	LEU	0	-0.046	-0.035	41.152	0.000	0.000	0.000	0.000	0.000	0.000
163	A	232	THR	0	-0.063	-0.039	37.041	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	233	THR	0	-0.043	-0.006	36.717	0.003	0.003	0.000	0.000	0.000	0.000
165	A	234	TYR	0	-0.008	-0.012	32.565	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	235	VAL	0	-0.048	-0.035	31.388	0.004	0.004	0.000	0.000	0.000	0.000
167	A	236	TYR	0	0.028	0.014	26.403	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	237	TYR	0	-0.049	-0.033	26.960	0.011	0.011	0.000	0.000	0.000	0.000
169	A	238	THR	0	-0.029	-0.030	22.203	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	239	SER	0	-0.079	-0.071	20.546	0.026	0.026	0.000	0.000	0.000	0.000
171	A	240	VAL	0	-0.009	0.001	18.222	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	241	VAL	0	-0.015	0.000	13.377	0.001	0.001	0.000	0.000	0.000	0.000
173	A	242	PRO	0	0.035	0.025	14.569	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	243	THR	0	-0.025	-0.026	9.408	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	244	LEU	0	0.010	0.018	9.847	0.102	0.102	0.000	0.000	0.000	0.000
176	A	245	PHE	0	0.071	0.020	5.347	-0.111	-0.111	0.000	0.000	0.000	0.000
177	A	246	LYS	1	0.921	0.948	6.125	0.399	0.399	0.000	0.000	0.000	0.000
178	A	247	LYS	1	0.861	0.935	2.774	-5.552	-4.654	0.227	-0.288	-0.838	0.003
179	A	248	LEU	0	-0.044	-0.017	6.339	0.025	0.025	0.000	0.000	0.000	0.000
180	A	249	GLY	0	0.027	0.022	9.698	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	250	ALA	0	-0.027	-0.028	11.458	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	251	GLU	-1	-0.898	-0.939	14.166	0.219	0.219	0.000	0.000	0.000	0.000
183	A	252	VAL	0	0.006	0.016	12.949	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	253	ASP	-1	-0.832	-0.930	15.285	-0.111	-0.111	0.000	0.000	0.000	0.000
185	A	254	THR	0	-0.018	0.002	11.449	0.014	0.014	0.000	0.000	0.000	0.000
186	A	255	ASN	0	-0.003	-0.007	13.827	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	256	GLN	0	0.029	0.038	9.822	0.013	0.013	0.000	0.000	0.000	0.000
188	A	257	TYR	0	-0.023	-0.033	14.313	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	258	SER	0	0.001	0.019	16.902	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	259	VAL	0	0.041	-0.005	18.673	0.027	0.027	0.000	0.000	0.000	0.000
191	A	260	ASN	0	-0.084	-0.033	22.250	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	261	ASP	-1	-0.779	-0.899	25.444	-0.147	-0.147	0.000	0.000	0.000	0.000
193	A	262	TYR	0	-0.066	-0.034	28.515	0.003	0.003	0.000	0.000	0.000	0.000
194	A	263	ARG	1	0.905	0.959	31.038	0.119	0.119	0.000	0.000	0.000	0.000
195	A	264	TYR	0	-0.030	-0.016	34.831	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	265	LEU	0	0.060	0.042	38.892	0.003	0.003	0.000	0.000	0.000	0.000
197	A	266	TYR	0	0.075	0.036	41.986	0.001	0.001	0.000	0.000	0.000	0.000
198	A	267	LYS	1	0.843	0.895	44.362	0.072	0.072	0.000	0.000	0.000	0.000
199	A	268	ASP	-1	-0.826	-0.901	42.808	-0.072	-0.072	0.000	0.000	0.000	0.000
200	A	269	VAL	0	0.035	0.017	41.074	0.000	0.000	0.000	0.000	0.000	0.000
201	A	270	ALA	0	0.004	0.007	43.800	0.002	0.002	0.000	0.000	0.000	0.000
202	A	271	ALA	0	-0.033	-0.023	46.958	0.003	0.003	0.000	0.000	0.000	0.000
203	A	272	LYS	1	0.785	0.877	44.122	0.067	0.067	0.000	0.000	0.000	0.000
204	A	273	GLY	0	0.075	0.057	41.804	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	274	ASP	-1	-0.884	-0.949	38.756	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	275	LYS	1	0.809	0.908	41.775	0.055	0.055	0.000	0.000	0.000	0.000
207	A	276	MET	0	-0.054	-0.016	41.758	0.004	0.004	0.000	0.000	0.000	0.000
208	A	277	PRO	0	0.017	0.015	40.869	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	278	GLY	0	0.023	-0.006	38.052	0.004	0.004	0.000	0.000	0.000	0.000
210	A	279	ILE	0	-0.014	0.014	31.735	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	280	PHE	0	-0.065	-0.033	32.604	0.005	0.005	0.000	0.000	0.000	0.000
212	A	281	PHE	0	0.066	0.028	26.541	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	282	LYS	1	0.847	0.919	28.834	0.106	0.106	0.000	0.000	0.000	0.000
214	A	283	TYR	0	0.044	0.032	24.747	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	284	ASN	0	0.016	-0.002	24.227	0.017	0.017	0.000	0.000	0.000	0.000
216	A	285	PHE	0	0.046	0.022	20.804	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	286	GLU	-1	-0.849	-0.888	18.342	-0.364	-0.364	0.000	0.000	0.000	0.000
218	A	287	PRO	0	-0.023	-0.012	19.796	0.003	0.003	0.000	0.000	0.000	0.000
219	A	288	LEU	0	-0.083	-0.052	15.299	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	289	SER	0	0.059	0.009	13.528	0.016	0.016	0.000	0.000	0.000	0.000
221	A	290	ILE	0	-0.030	-0.012	7.786	-0.085	-0.085	0.000	0.000	0.000	0.000
222	A	291	VAL	0	0.004	0.000	8.090	0.100	0.100	0.000	0.000	0.000	0.000
223	A	292	VAL	0	0.015	0.019	2.689	-1.012	-0.529	0.514	-0.166	-0.831	-0.001
224	A	293	SER	0	-0.001	-0.005	2.375	-2.293	-0.718	3.386	-2.071	-2.889	-0.020

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:ILE)