FMO DATABASE

FMODB ID: R9Y48

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	OptHSide
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	-4126124.11482
FMO2-HF: Nuclear repulsion	4013384.347648
FMO2-HF: Total energy	-112739.767173
FMO2-MP2: Total energy	-113061.64948

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.
-4.349	-0.312	1.52	-2.144	-3.413	-0.001

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 : 0.006 / q_NPA : -0.010

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	-0.020	-0.006	3.087	-0.154	2.004	0.135	-1.092	-1.201	-0.004
4	A	8	ASN	0	0.049	0.039	4.609	-0.449	-0.288	-0.001	-0.006	-0.153	0.000
5	A	9	TYR	0	0.020	0.004	6.922	0.110	0.110	0.000	0.000	0.000	0.000
6	A	10	THR	0	-0.037	-0.044	8.423	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.839	0.932	3.387	-2.775	-2.491	0.003	-0.052	-0.236	0.000
8	A	12	ASN	0	-0.002	-0.024	9.357	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.039	0.038	8.465	0.033	0.033	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.795	0.897	12.563	-0.238	-0.238	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.019	-0.012	14.921	0.007	0.007	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.013	-0.018	16.533	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.014	0.001	19.214	0.002	0.002	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.005	-0.009	21.766	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	19	GLN	0	0.004	0.016	24.251	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.007	-0.018	26.297	0.000	0.000	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.009	-0.029	29.540	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.047	-0.008	31.100	0.001	0.001	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.019	-0.003	32.263	0.001	0.001	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.027	0.007	34.985	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.038	-0.034	36.249	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.016	0.000	35.242	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.044	-0.045	29.473	0.002	0.002	0.000	0.000	0.000	0.000
24	A	28	GLN	0	-0.063	-0.038	30.445	0.000	0.000	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.062	0.033	31.433	0.003	0.003	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.026	-0.041	28.514	0.004	0.004	0.000	0.000	0.000	0.000
27	A	31	MET	0	-0.006	0.004	24.796	0.005	0.005	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.897	-0.936	27.100	0.014	0.014	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.818	0.890	28.279	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.008	0.002	22.904	0.007	0.007	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.009	0.000	22.718	0.009	0.009	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.883	-0.945	23.877	0.053	0.053	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.009	0.010	24.156	0.008	0.008	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.029	-0.015	18.428	0.011	0.011	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.047	0.032	20.462	0.012	0.012	0.000	0.000	0.000	0.000
36	A	40	ASN	0	-0.051	-0.048	22.512	0.008	0.008	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.000	-0.001	19.947	0.005	0.005	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.066	0.035	18.267	0.014	0.014	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.809	0.915	19.281	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.903	0.951	21.106	-0.096	-0.096	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.010	0.008	17.115	0.010	0.010	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.034	-0.016	16.053	0.024	0.024	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.815	-0.919	10.192	0.449	0.449	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.042	-0.022	11.868	0.034	0.034	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.024	-0.009	13.877	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	50	VAL	0	0.022	0.016	16.743	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.021	0.004	18.927	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	PRO	0	0.017	0.017	22.278	0.000	0.000	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.752	-0.872	24.280	0.004	0.004	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.083	-0.040	24.704	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	55	PHE	0	0.011	0.005	25.601	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.045	0.031	25.017	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	PRO	0	-0.097	-0.030	27.726	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	58	TYR	0	0.110	0.030	30.608	0.003	0.003	0.000	0.000	0.000	0.000
55	A	59	TYR	0	0.036	0.005	29.497	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.006	0.014	31.529	0.000	0.000	0.000	0.000	0.000	0.000
57	A	61	TYR	0	0.024	-0.017	33.387	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.036	0.020	35.894	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.050	-0.039	36.320	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.061	-0.030	37.764	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.001	0.002	39.647	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.817	-0.884	42.636	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.023	-0.002	44.010	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.064	0.017	43.985	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	VAL	0	-0.046	-0.020	45.059	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.057	-0.033	47.098	0.000	0.000	0.000	0.000	0.000	0.000
67	A	71	MET	0	0.063	0.065	38.966	0.000	0.000	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.012	0.013	42.106	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.949	0.968	42.428	0.006	0.006	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.027	-0.021	40.190	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	HIS	0	-0.021	-0.007	35.718	0.001	0.001	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.016	-0.018	37.710	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.825	0.915	38.172	0.007	0.007	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.038	0.020	32.008	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	TYR	0	0.050	0.023	33.068	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.048	-0.019	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.804	-0.874	33.348	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.002	0.027	30.107	0.001	0.001	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.010	-0.017	24.527	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.028	-0.019	26.615	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	VAL	0	0.057	0.019	22.504	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.057	0.018	20.530	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.048	-0.001	22.472	0.002	0.002	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.992	0.980	23.742	0.029	0.029	0.000	0.000	0.000	0.000
85	A	89	VAL	0	0.041	0.029	22.945	0.002	0.002	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.072	0.034	18.882	0.008	0.008	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.023	-0.006	19.563	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.019	0.017	20.791	0.003	0.003	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.015	0.003	17.621	0.009	0.009	0.000	0.000	0.000	0.000
90	A	94	ALA	0	0.011	0.015	16.232	0.012	0.012	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.011	-0.008	16.625	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.013	0.024	18.279	0.009	0.009	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.008	-0.007	14.059	0.013	0.013	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.902	0.941	13.475	0.125	0.125	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.111	-0.057	14.425	0.006	0.006	0.000	0.000	0.000	0.000
96	A	100	HIS	0	-0.038	-0.028	16.179	0.010	0.010	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.010	0.027	11.960	0.023	0.023	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.075	-0.031	11.580	0.041	0.041	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.042	-0.013	8.835	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.025	-0.016	12.004	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	105	VAL	0	0.012	-0.001	14.163	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.014	-0.004	16.611	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.024	0.032	19.725	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	108	VAL	0	-0.023	-0.020	22.170	0.004	0.004	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.066	0.036	24.509	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.684	-0.810	23.406	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.822	0.900	26.421	0.032	0.032	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.841	-0.920	25.724	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.898	-0.940	29.335	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.035	-0.022	32.805	0.001	0.001	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.030	-0.003	31.370	0.003	0.003	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.015	-0.020	30.082	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	TYR	0	-0.016	-0.006	25.795	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.034	-0.012	24.422	0.003	0.003	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.001	-0.041	20.311	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.039	-0.019	18.050	0.001	0.001	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.012	-0.017	16.486	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	122	ILE	0	0.003	-0.002	11.093	0.030	0.030	0.000	0.000	0.000	0.000
119	A	123	PHE	0	-0.003	-0.008	12.499	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.721	-0.846	6.009	0.401	0.401	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.025	0.017	8.202	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.867	-0.938	9.099	-0.291	-0.291	0.000	0.000	0.000	0.000
123	A	127	GLY	0	-0.008	-0.015	10.878	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.040	-0.004	9.779	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.051	-0.007	11.530	0.045	0.045	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.031	-0.001	7.651	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.021	-0.021	10.302	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.866	0.932	12.617	0.140	0.140	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.762	0.856	16.236	0.025	0.025	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.775	0.866	18.462	0.087	0.087	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.784	0.885	22.132	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	ILE	0	-0.004	-0.002	21.648	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.038	-0.032	25.385	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	PRO	0	0.018	0.025	28.542	0.006	0.006	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.080	-0.051	30.262	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	TYR	0	0.015	-0.010	32.766	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	HIS	0	0.089	0.035	35.377	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.689	-0.802	30.668	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.893	0.944	33.822	0.014	0.014	0.000	0.000	0.000	0.000
140	A	144	MET	0	-0.037	-0.001	35.181	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.045	-0.026	33.062	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	TRP	0	-0.047	-0.018	29.255	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.042	0.031	30.465	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.116	-0.069	28.165	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.036	0.019	23.892	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.891	-0.939	22.133	-0.097	-0.097	0.000	0.000	0.000	0.000
147	A	151	GLY	0	-0.002	-0.023	22.049	0.004	0.004	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.023	-0.015	19.036	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.010	0.000	17.317	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.058	-0.015	16.475	0.008	0.008	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.893	0.966	9.427	0.381	0.381	0.000	0.000	0.000	0.000
152	A	156	THR	0	-0.003	-0.020	9.625	0.020	0.020	0.000	0.000	0.000	0.000
153	A	157	VAL	0	-0.003	-0.020	7.172	-0.194	-0.194	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.846	-0.875	2.372	-1.765	-1.086	1.382	-0.868	-1.193	0.003
155	A	159	THR	0	-0.024	-0.011	4.193	-0.886	-0.628	0.000	-0.024	-0.234	0.000
156	A	160	THR	0	0.033	-0.012	3.885	0.795	1.202	0.002	-0.100	-0.309	0.000
157	A	161	VAL	0	0.006	0.009	4.927	0.127	0.217	-0.001	-0.002	-0.087	0.000
158	A	162	GLY	0	-0.046	-0.033	5.490	-0.182	-0.182	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.781	0.863	5.664	0.638	0.638	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.004	0.005	7.677	-0.188	-0.188	0.000	0.000	0.000	0.000
161	A	165	GLY	0	0.084	0.033	10.549	-0.111	-0.111	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.048	-0.008	13.490	0.031	0.031	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.012	-0.011	16.560	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	168	ALA	0	0.020	0.006	20.147	0.014	0.014	0.000	0.000	0.000	0.000
165	A	169	CYS	0	0.034	0.015	23.413	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	170	TRP	0	0.065	0.022	26.017	0.003	0.003	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.737	-0.814	22.199	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	172	HIS	1	0.784	0.873	20.988	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.044	-0.045	24.663	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.021	-0.008	24.770	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	175	PRO	0	0.027	0.009	24.366	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.015	0.005	22.373	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.017	-0.005	20.237	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	178	ARG	1	0.863	0.927	19.353	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.051	0.026	19.493	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.013	0.009	17.375	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	181	LEU	0	0.000	-0.007	14.244	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	182	MET	0	-0.047	-0.022	14.710	0.005	0.005	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.014	0.011	16.333	0.006	0.006	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.064	-0.015	11.307	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	185	HIS	0	-0.027	-0.021	11.154	0.031	0.031	0.000	0.000	0.000	0.000
182	A	186	GLU	-1	-0.705	-0.837	11.217	0.158	0.158	0.000	0.000	0.000	0.000
183	A	187	GLN	0	-0.023	-0.021	8.001	0.216	0.216	0.000	0.000	0.000	0.000
184	A	188	ILE	0	-0.002	-0.009	11.239	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	189	HIS	0	-0.016	-0.005	13.408	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	190	CYS	0	-0.020	-0.012	14.716	0.011	0.011	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.001	-0.009	17.526	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	192	GLN	0	-0.034	-0.021	20.648	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	193	PHE	0	0.026	0.001	23.358	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	194	PRO	0	0.045	0.015	27.081	0.004	0.004	0.000	0.000	0.000	0.000
191	A	195	GLY	0	-0.009	0.017	29.848	0.002	0.002	0.000	0.000	0.000	0.000
192	A	196	SER	0	0.012	-0.020	31.839	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	197	MET	0	-0.060	-0.023	34.224	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	198	VAL	0	-0.029	-0.006	36.640	0.002	0.002	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.043	0.023	37.813	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	200	GLN	0	-0.030	-0.037	37.226	0.001	0.001	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.044	0.030	37.327	0.002	0.002	0.000	0.000	0.000	0.000
198	A	202	PHE	0	0.004	0.010	31.337	0.001	0.001	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.027	0.012	33.195	0.002	0.002	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.839	-0.915	32.886	0.036	0.036	0.000	0.000	0.000	0.000
201	A	205	GLN	0	-0.035	-0.025	33.104	0.002	0.002	0.000	0.000	0.000	0.000
202	A	206	MET	0	-0.039	0.006	27.968	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.788	-0.864	28.570	0.066	0.066	0.000	0.000	0.000	0.000
204	A	208	VAL	0	0.003	-0.008	28.860	0.005	0.005	0.000	0.000	0.000	0.000
205	A	209	THR	0	-0.035	-0.032	26.506	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	MET	0	-0.032	-0.012	21.725	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.823	0.887	24.191	-0.063	-0.063	0.000	0.000	0.000	0.000
208	A	212	HIS	0	-0.032	-0.018	25.839	0.008	0.008	0.000	0.000	0.000	0.000
209	A	213	HIS	0	-0.051	-0.034	18.477	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	214	ALA	0	0.001	0.003	21.036	0.002	0.002	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.017	-0.006	21.816	0.005	0.005	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.837	-0.901	23.601	0.027	0.027	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.030	-0.016	17.736	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	218	GLY	0	-0.027	-0.020	18.797	0.007	0.007	0.000	0.000	0.000	0.000
215	A	219	CYS	0	-0.075	-0.021	15.795	0.016	0.016	0.000	0.000	0.000	0.000
216	A	220	PHE	0	0.028	0.002	14.628	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.002	0.005	17.302	0.001	0.001	0.000	0.000	0.000	0.000
218	A	222	ILE	0	0.001	0.015	15.896	0.000	0.000	0.000	0.000	0.000	0.000
219	A	223	ASN	0	-0.015	-0.019	19.858	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	224	ALA	0	0.029	0.026	22.673	0.002	0.002	0.000	0.000	0.000	0.000
221	A	225	THR	0	-0.020	0.014	24.367	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.040	0.008	27.899	0.004	0.004	0.000	0.000	0.000	0.000
223	A	227	TRP	0	0.020	-0.002	30.037	0.001	0.001	0.000	0.000	0.000	0.000
224	A	228	LEU	0	0.006	0.001	33.280	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.030	-0.029	36.720	0.001	0.001	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.056	0.012	39.510	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.836	-0.907	42.414	0.018	0.018	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.005	-0.011	35.869	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.884	0.944	39.364	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.006	-0.001	42.430	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	235	GLN	0	-0.075	-0.038	40.805	0.000	0.000	0.000	0.000	0.000	0.000
232	A	236	ILE	0	-0.056	-0.005	38.327	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	237	THR	0	0.003	-0.003	42.613	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	238	THR	0	0.032	0.009	46.022	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.837	-0.895	48.933	0.006	0.006	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.858	-0.933	48.419	0.010	0.010	0.000	0.000	0.000	0.000
237	A	241	LYS	1	0.817	0.893	48.670	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	242	MET	0	-0.015	-0.010	45.196	0.001	0.001	0.000	0.000	0.000	0.000
239	A	243	HIS	0	0.003	-0.007	44.261	0.002	0.002	0.000	0.000	0.000	0.000
240	A	244	GLN	0	-0.019	-0.002	43.202	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.025	0.022	41.957	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	LEU	0	0.001	0.003	38.781	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	SER	0	0.008	-0.006	39.230	0.002	0.002	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.036	0.030	37.341	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	249	GLY	0	0.020	0.010	34.531	0.000	0.000	0.000	0.000	0.000	0.000
246	A	250	CYS	0	-0.067	-0.013	31.593	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	251	TYR	0	0.030	-0.025	26.503	0.003	0.003	0.000	0.000	0.000	0.000
248	A	252	THR	0	-0.012	0.000	24.927	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	ALA	0	-0.012	-0.004	24.600	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	ILE	0	0.011	0.005	19.540	0.008	0.008	0.000	0.000	0.000	0.000
251	A	255	ILE	0	-0.015	0.001	21.332	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	256	SER	0	0.027	0.011	20.359	0.017	0.017	0.000	0.000	0.000	0.000
253	A	257	PRO	0	0.058	0.025	18.108	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	258	GLU	-1	-0.904	-0.947	20.886	0.107	0.107	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.041	0.021	23.851	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.815	0.910	25.099	-0.119	-0.119	0.000	0.000	0.000	0.000
257	A	261	HIS	0	0.037	0.044	24.603	0.011	0.011	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.018	-0.023	19.881	0.000	0.000	0.000	0.000	0.000	0.000
259	A	263	CYS	0	-0.029	-0.012	23.947	0.006	0.006	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.919	-0.946	26.095	0.069	0.069	0.000	0.000	0.000	0.000
261	A	265	PRO	0	-0.059	-0.015	27.967	0.004	0.004	0.000	0.000	0.000	0.000
262	A	266	ILE	0	0.000	-0.012	27.716	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	267	ALA	0	0.043	0.011	30.328	0.000	0.000	0.000	0.000	0.000	0.000
264	A	268	GLU	-1	-0.970	-0.987	33.143	0.032	0.032	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.018	0.000	34.213	0.003	0.003	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.748	-0.845	30.760	0.038	0.038	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.000	-0.001	28.978	0.000	0.000	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.060	-0.026	22.708	0.001	0.001	0.000	0.000	0.000	0.000
269	A	273	ALA	0	0.053	0.035	24.122	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	ILE	0	-0.017	-0.026	19.957	0.009	0.009	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.009	0.005	19.876	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	276	ASP	-1	-0.800	-0.848	17.057	0.238	0.238	0.000	0.000	0.000	0.000
273	A	277	LEU	0	-0.027	-0.017	14.236	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.749	-0.860	14.077	0.342	0.342	0.000	0.000	0.000	0.000
275	A	279	PHE	0	0.014	-0.009	8.633	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.036	-0.030	13.261	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.039	-0.032	15.282	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	282	ILE	0	0.015	0.016	12.818	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	283	ALA	0	-0.046	-0.022	14.703	-0.030	-0.030	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.878	0.920	16.717	-0.232	-0.232	0.000	0.000	0.000	0.000
281	A	285	ARG	1	0.895	0.978	19.655	-0.115	-0.115	0.000	0.000	0.000	0.000
282	A	286	LYS	1	0.893	0.932	16.155	-0.127	-0.127	0.000	0.000	0.000	0.000
283	A	287	ARG	1	0.956	0.982	16.156	-0.171	-0.171	0.000	0.000	0.000	0.000
284	A	288	MET	0	-0.019	0.013	21.867	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	289	MET	0	-0.075	-0.021	23.702	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.841	-0.910	24.942	0.043	0.043	0.000	0.000	0.000	0.000
287	A	291	SER	0	-0.101	-0.054	26.547	-0.007	-0.007	0.000	0.000	0.000	0.000

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