FMO DATABASE

FMODB ID: QYN5Y

Calculation Name: 3WUY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WUY

Chain ID: A

ChEMBL ID:

UniProt ID: Q55949

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4128697.761009
FMO2-HF: Nuclear repulsion	4015957.185033
FMO2-HF: Total energy	-112740.575976
FMO2-MP2: Total energy	-113062.560196

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:5:ILE)

Summations of interaction energy for fragment #1(A:5: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.
-3.352	-0.971	3.437	-2.529	-3.289	0.004

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.008

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	7	LEU	0	0.005	0.016	3.700	0.787	2.543	-0.004	-0.892	-0.860	0.001
4	A	8	ASN	0	0.039	0.039	5.211	-0.671	-0.671	0.000	0.000	0.000	0.000
5	A	9	TYR	0	0.032	0.007	7.078	0.184	0.184	0.000	0.000	0.000	0.000
6	A	10	THR	0	-0.059	-0.053	8.828	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.854	0.937	4.296	-3.334	-3.211	-0.001	-0.005	-0.118	0.000
8	A	12	ASN	0	-0.012	-0.026	10.029	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.026	0.035	9.166	0.021	0.021	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.798	0.884	12.930	-0.240	-0.240	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.026	-0.022	15.170	0.010	0.010	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.011	-0.011	16.834	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.003	0.004	19.173	0.007	0.007	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.013	-0.010	21.878	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	19	GLN	0	0.012	0.011	24.395	0.002	0.002	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.013	-0.014	25.999	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.017	-0.039	29.516	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.025	0.000	30.892	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	23	VAL	0	-0.009	-0.007	31.986	0.001	0.001	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.038	-0.011	34.612	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.017	-0.014	35.895	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.001	-0.004	34.963	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.033	-0.044	29.115	0.000	0.000	0.000	0.000	0.000	0.000
24	A	28	GLN	0	-0.098	-0.049	29.985	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.082	0.037	30.764	0.002	0.002	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.012	-0.029	27.928	0.005	0.005	0.000	0.000	0.000	0.000
27	A	31	MET	0	-0.020	0.000	23.970	0.004	0.004	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.871	-0.931	26.510	0.000	0.000	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.823	0.897	28.000	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.030	-0.005	22.335	0.007	0.007	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.001	-0.009	22.440	0.006	0.006	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.868	-0.938	23.815	0.039	0.039	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.013	0.008	24.370	0.008	0.008	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.011	-0.010	18.498	0.012	0.012	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.041	0.026	20.623	0.010	0.010	0.000	0.000	0.000	0.000
36	A	40	ASN	0	-0.061	-0.047	22.643	0.008	0.008	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.015	0.014	19.810	0.007	0.007	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.077	0.034	18.538	0.015	0.015	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.795	0.893	19.532	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.906	0.958	21.427	-0.096	-0.096	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.015	0.015	17.768	0.014	0.014	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.057	-0.027	16.454	0.030	0.030	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.803	-0.905	10.387	0.474	0.474	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.039	-0.018	11.921	0.005	0.005	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.017	-0.004	14.012	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	50	VAL	0	0.012	0.011	16.457	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.027	0.007	18.671	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	52	PRO	0	0.012	0.012	21.823	0.003	0.003	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.743	-0.865	23.787	0.024	0.024	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.052	-0.046	24.356	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	55	PHE	0	-0.005	0.006	25.009	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.024	0.040	24.474	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	57	PRO	0	-0.017	-0.009	27.187	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	58	TYR	0	0.078	0.021	30.124	0.003	0.003	0.000	0.000	0.000	0.000
55	A	59	TYR	0	0.048	0.019	29.031	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.010	0.015	31.197	0.000	0.000	0.000	0.000	0.000	0.000
57	A	61	TYR	0	-0.023	-0.036	32.907	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.053	0.029	35.581	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.032	-0.029	36.101	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.060	-0.024	37.460	0.000	0.000	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.008	-0.010	39.395	0.001	0.001	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.791	-0.880	42.254	0.000	0.000	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.023	0.002	43.872	0.000	0.000	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.047	0.005	43.377	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	VAL	0	-0.034	-0.011	44.704	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.037	-0.024	46.675	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	71	MET	0	0.004	0.032	38.612	0.000	0.000	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.006	0.012	41.790	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.950	0.967	42.270	0.004	0.004	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.013	-0.026	40.062	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	75	HIS	0	0.012	0.015	35.208	0.002	0.002	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.006	-0.001	37.340	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.795	0.894	37.817	0.009	0.009	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.011	0.008	31.944	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	79	TYR	0	0.042	0.017	33.187	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.032	-0.010	34.050	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.788	-0.871	33.130	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.021	0.036	29.968	0.001	0.001	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.037	-0.023	24.328	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.031	-0.022	26.780	0.001	0.001	0.000	0.000	0.000	0.000
81	A	85	VAL	0	0.088	0.039	22.793	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.045	0.019	21.020	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.060	-0.004	22.813	0.007	0.007	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.990	0.983	23.557	0.041	0.041	0.000	0.000	0.000	0.000
85	A	89	VAL	0	0.053	0.040	22.553	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.035	0.019	18.661	0.005	0.005	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.015	-0.010	19.323	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.028	0.020	20.640	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.016	0.005	17.252	0.006	0.006	0.000	0.000	0.000	0.000
90	A	94	ALA	0	0.013	0.017	15.982	0.005	0.005	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.006	-0.004	16.443	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	96	ALA	0	-0.007	0.007	18.326	0.006	0.006	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.010	-0.001	13.796	0.013	0.013	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.840	0.913	12.819	0.270	0.270	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.095	-0.059	14.568	0.003	0.003	0.000	0.000	0.000	0.000
96	A	100	HIS	0	-0.021	-0.024	16.605	0.013	0.013	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.014	0.034	12.173	0.024	0.024	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.088	-0.036	11.718	0.043	0.043	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.031	-0.016	9.084	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.017	-0.014	12.024	0.024	0.024	0.000	0.000	0.000	0.000
101	A	105	VAL	0	0.009	0.004	13.717	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.004	-0.010	15.979	0.005	0.005	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.012	0.026	19.360	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	108	VAL	0	-0.042	-0.036	21.874	0.000	0.000	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.047	0.032	24.264	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.713	-0.814	23.145	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.821	0.896	26.277	0.042	0.042	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.802	-0.883	26.120	-0.081	-0.081	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.895	-0.943	29.599	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.027	-0.008	33.077	0.002	0.002	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.034	-0.005	31.312	0.005	0.005	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.024	-0.024	30.005	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	TYR	0	-0.032	-0.028	25.765	0.002	0.002	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.055	-0.010	24.451	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.007	-0.043	20.278	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.009	0.004	17.787	0.004	0.004	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.020	-0.019	16.270	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	122	ILE	0	0.012	0.003	10.679	0.038	0.038	0.000	0.000	0.000	0.000
119	A	123	PHE	0	-0.009	-0.006	12.144	-0.072	-0.072	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.718	-0.841	5.724	-0.247	-0.247	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.024	0.009	8.332	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.849	-0.932	8.850	-0.416	-0.416	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.018	0.013	10.642	0.015	0.015	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.029	-0.012	9.730	0.029	0.029	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.042	-0.019	11.064	0.018	0.018	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.029	0.022	7.161	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.025	-0.018	10.083	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.836	0.909	12.312	0.136	0.136	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.743	0.845	15.981	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.771	0.849	18.238	0.079	0.079	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.786	0.883	22.027	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	136	ILE	0	0.020	0.006	21.141	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.076	-0.055	25.098	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	138	PRO	0	0.019	0.034	28.487	0.007	0.007	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.062	-0.055	29.910	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	TYR	0	0.017	-0.009	32.606	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	141	HIS	0	0.074	0.035	35.514	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.706	-0.809	30.258	0.013	0.013	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.887	0.937	33.367	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	144	MET	0	-0.040	-0.008	34.911	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.055	-0.020	32.974	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	TRP	0	-0.032	-0.026	29.299	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.046	0.032	30.260	0.002	0.002	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.087	-0.058	27.824	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.051	0.021	23.713	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.885	-0.942	21.892	-0.070	-0.070	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.001	-0.009	21.549	0.002	0.002	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.011	-0.002	18.977	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.005	0.003	17.098	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.050	-0.007	16.690	0.014	0.014	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.862	0.949	9.265	0.354	0.354	0.000	0.000	0.000	0.000
152	A	156	THR	0	0.003	-0.018	9.159	0.015	0.015	0.000	0.000	0.000	0.000
153	A	157	VAL	0	0.003	-0.016	6.875	-0.203	-0.203	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.847	-0.867	2.001	-0.118	-0.376	3.429	-1.548	-1.623	0.003
155	A	159	THR	0	-0.031	-0.009	3.732	-1.869	-1.477	0.014	-0.051	-0.355	0.000
156	A	160	THR	0	-0.009	-0.040	4.018	1.336	1.633	0.000	-0.032	-0.265	0.000
157	A	161	VAL	0	0.041	0.025	4.979	0.529	0.600	-0.001	-0.001	-0.068	0.000
158	A	162	GLY	0	-0.006	-0.019	6.238	0.156	0.156	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.762	0.857	5.717	-0.177	-0.177	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.003	0.008	7.104	-0.231	-0.231	0.000	0.000	0.000	0.000
161	A	165	GLY	0	0.073	0.021	9.976	-0.118	-0.118	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.040	-0.007	12.973	0.022	0.022	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.003	-0.005	16.093	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.006	-0.007	19.768	0.014	0.014	0.000	0.000	0.000	0.000
165	A	169	CYS	0	0.037	0.013	22.933	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	170	TRP	0	0.036	0.002	25.442	0.009	0.009	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.764	-0.827	21.964	0.013	0.013	0.000	0.000	0.000	0.000
168	A	172	HIS	1	0.806	0.890	20.375	-0.097	-0.097	0.000	0.000	0.000	0.000
169	A	173	TYR	0	0.010	-0.012	24.034	0.003	0.003	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.006	0.007	24.467	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	PRO	0	0.044	0.021	24.107	0.006	0.006	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.021	0.010	22.105	0.006	0.006	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.004	-0.010	20.308	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	178	ARG	1	0.823	0.896	19.037	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.023	0.010	18.918	0.011	0.011	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.017	0.014	17.123	0.006	0.006	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.003	0.010	13.732	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	182	MET	0	-0.050	-0.019	14.144	0.036	0.036	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.001	0.008	15.760	0.026	0.026	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.055	-0.024	11.062	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	185	HIS	0	-0.020	-0.007	10.763	0.092	0.092	0.000	0.000	0.000	0.000
182	A	186	GLU	-1	-0.682	-0.805	10.758	0.375	0.375	0.000	0.000	0.000	0.000
183	A	187	GLN	0	-0.036	-0.035	8.091	0.386	0.386	0.000	0.000	0.000	0.000
184	A	188	ILE	0	0.006	-0.010	11.632	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	189	HIS	0	-0.023	-0.005	12.881	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	190	CYS	0	-0.032	-0.017	14.010	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.011	-0.001	16.786	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	192	GLN	0	-0.016	-0.017	20.158	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	193	PHE	0	0.006	-0.002	22.857	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	194	PRO	0	0.068	0.026	26.686	0.001	0.001	0.000	0.000	0.000	0.000
191	A	195	GLY	0	-0.040	0.020	29.719	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	SER	0	0.009	-0.043	31.471	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	197	MET	0	-0.059	-0.015	34.154	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.000	0.004	36.230	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.047	0.022	37.655	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	200	GLN	0	-0.052	-0.045	36.592	0.001	0.001	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.042	0.026	36.703	0.003	0.003	0.000	0.000	0.000	0.000
198	A	202	PHE	0	-0.003	0.001	30.948	0.003	0.003	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.038	0.015	32.388	0.004	0.004	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.821	-0.899	32.194	0.060	0.060	0.000	0.000	0.000	0.000
201	A	205	GLN	0	-0.017	-0.019	32.562	0.004	0.004	0.000	0.000	0.000	0.000
202	A	206	MET	0	-0.060	0.008	27.813	0.003	0.003	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.774	-0.871	27.897	0.104	0.104	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.003	-0.007	28.303	0.009	0.009	0.000	0.000	0.000	0.000
205	A	209	THR	0	-0.030	-0.032	25.715	0.003	0.003	0.000	0.000	0.000	0.000
206	A	210	MET	0	-0.037	-0.005	21.109	0.004	0.004	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.818	0.883	23.674	-0.097	-0.097	0.000	0.000	0.000	0.000
208	A	212	HIS	0	-0.049	-0.026	25.271	0.012	0.012	0.000	0.000	0.000	0.000
209	A	213	HIS	0	-0.013	-0.029	17.835	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	214	ALA	0	0.001	0.003	20.438	0.014	0.014	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.021	-0.008	21.276	0.016	0.016	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.812	-0.877	23.167	0.094	0.094	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.014	-0.024	16.954	0.004	0.004	0.000	0.000	0.000	0.000
214	A	218	GLY	0	-0.020	-0.013	18.243	0.021	0.021	0.000	0.000	0.000	0.000
215	A	219	CYS	0	-0.094	-0.038	15.059	0.028	0.028	0.000	0.000	0.000	0.000
216	A	220	PHE	0	0.029	0.000	14.955	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.018	0.000	16.755	0.009	0.009	0.000	0.000	0.000	0.000
218	A	222	ILE	0	0.018	0.017	16.030	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	ASN	0	-0.031	-0.028	19.605	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	224	ALA	0	0.047	0.030	22.179	0.000	0.000	0.000	0.000	0.000	0.000
221	A	225	THR	0	-0.013	-0.013	23.906	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.031	0.010	27.336	0.001	0.001	0.000	0.000	0.000	0.000
223	A	227	TRP	0	0.029	-0.001	29.846	0.004	0.004	0.000	0.000	0.000	0.000
224	A	228	LEU	0	0.004	-0.004	33.162	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.022	-0.028	36.580	0.001	0.001	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.053	0.018	39.499	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.827	-0.905	42.426	0.020	0.020	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.010	-0.001	35.735	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.860	0.933	38.841	-0.030	-0.030	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.003	-0.002	41.990	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	235	GLN	0	-0.072	-0.036	40.050	0.000	0.000	0.000	0.000	0.000	0.000
232	A	236	ILE	0	-0.054	-0.008	37.768	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	237	THR	0	0.005	-0.008	42.026	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	THR	0	0.025	0.010	45.522	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.826	-0.883	48.689	0.012	0.012	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.859	-0.941	47.942	0.015	0.015	0.000	0.000	0.000	0.000
237	A	241	LYS	1	0.799	0.881	47.982	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	242	MET	0	-0.009	-0.001	44.553	0.001	0.001	0.000	0.000	0.000	0.000
239	A	243	HIS	0	-0.015	-0.019	43.481	0.003	0.003	0.000	0.000	0.000	0.000
240	A	244	GLN	0	-0.023	0.004	42.647	0.003	0.003	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.035	0.025	41.180	0.002	0.002	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.007	0.011	38.720	0.001	0.001	0.000	0.000	0.000	0.000
243	A	247	SER	0	0.030	-0.003	38.503	0.001	0.001	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.034	0.028	37.274	0.000	0.000	0.000	0.000	0.000	0.000
245	A	249	GLY	0	0.002	-0.004	33.874	0.000	0.000	0.000	0.000	0.000	0.000
246	A	250	CYS	0	-0.043	0.015	31.280	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	251	TYR	0	0.034	-0.014	25.875	0.004	0.004	0.000	0.000	0.000	0.000
248	A	252	THR	0	-0.038	-0.006	24.992	0.004	0.004	0.000	0.000	0.000	0.000
249	A	253	ALA	0	-0.001	0.004	24.701	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	254	ILE	0	0.007	0.004	19.857	0.011	0.011	0.000	0.000	0.000	0.000
251	A	255	ILE	0	-0.009	0.005	21.268	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	256	SER	0	0.016	0.002	20.494	0.031	0.031	0.000	0.000	0.000	0.000
253	A	257	PRO	0	0.032	0.010	18.194	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	258	GLU	-1	-0.871	-0.934	20.975	0.173	0.173	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.033	0.026	24.007	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.832	0.917	25.631	-0.183	-0.183	0.000	0.000	0.000	0.000
257	A	261	HIS	0	0.029	0.033	24.999	0.018	0.018	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.021	-0.020	20.366	0.002	0.002	0.000	0.000	0.000	0.000
259	A	263	CYS	0	-0.061	-0.027	24.301	0.007	0.007	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.878	-0.935	26.334	0.091	0.091	0.000	0.000	0.000	0.000
261	A	265	PRO	0	-0.072	-0.019	28.275	0.005	0.005	0.000	0.000	0.000	0.000
262	A	266	ILE	0	0.017	0.004	27.993	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	267	ALA	0	0.034	0.003	30.281	0.002	0.002	0.000	0.000	0.000	0.000
264	A	268	GLU	-1	-0.964	-0.983	33.086	0.042	0.042	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.014	-0.004	34.359	0.003	0.003	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.764	-0.841	31.046	0.039	0.039	0.000	0.000	0.000	0.000
267	A	271	GLY	0	-0.013	-0.010	29.341	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.053	-0.024	23.122	0.001	0.001	0.000	0.000	0.000	0.000
269	A	273	ALA	0	0.053	0.041	24.531	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	ILE	0	-0.022	-0.037	20.661	0.007	0.007	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.012	0.004	20.514	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	276	ASP	-1	-0.774	-0.842	17.518	0.259	0.259	0.000	0.000	0.000	0.000
273	A	277	LEU	0	-0.023	-0.013	14.533	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.743	-0.844	14.221	0.462	0.462	0.000	0.000	0.000	0.000
275	A	279	PHE	0	0.017	0.002	8.740	-0.044	-0.044	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.038	-0.053	13.623	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.026	-0.024	15.770	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	282	ILE	0	0.003	0.018	13.324	-0.035	-0.035	0.000	0.000	0.000	0.000
279	A	283	ALA	0	-0.025	-0.009	15.042	-0.038	-0.038	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.845	0.915	16.940	-0.335	-0.335	0.000	0.000	0.000	0.000
281	A	285	ARG	1	0.876	0.946	20.212	-0.209	-0.209	0.000	0.000	0.000	0.000
282	A	286	LYS	1	0.883	0.932	16.128	-0.322	-0.322	0.000	0.000	0.000	0.000
283	A	287	ARG	1	0.939	0.975	16.582	-0.278	-0.278	0.000	0.000	0.000	0.000
284	A	288	MET	0	-0.057	-0.006	22.136	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	289	MET	0	-0.059	-0.026	23.956	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.848	-0.895	25.206	0.099	0.099	0.000	0.000	0.000	0.000
287	A	291	SER	0	-0.105	-0.069	26.769	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)