FMO DATABASE

FMODB ID: YNNQ2

Calculation Name: 3IO0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IO0

Chain ID: A

ChEMBL ID:

UniProt ID: A5N734

Base Structure: X-ray

Registration Date: 2023-09-27

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2498018.033134
FMO2-HF: Nuclear repulsion	2414316.932997
FMO2-HF: Total energy	-83701.100137
FMO2-MP2: Total energy	-83943.201499

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:76:PRO)

Summations of interaction energy for fragment #1(A:76:PRO)

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.
-0.374	1.428	0.001	-0.745	-1.058	0.001

Interaction energy analysis for fragmet #1(A:76:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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	78	MET	0	-0.022	-0.007	3.740	-0.240	1.491	0.002	-0.741	-0.992	0.001
4	A	79	THR	0	0.026	0.013	5.229	0.342	0.413	-0.001	-0.004	-0.066	0.000
5	A	80	GLU	-1	-0.861	-0.936	7.503	-0.883	-0.883	0.000	0.000	0.000	0.000
6	A	81	PHE	0	-0.029	-0.002	8.494	0.121	0.121	0.000	0.000	0.000	0.000
7	A	82	VAL	0	-0.045	-0.022	10.305	0.061	0.061	0.000	0.000	0.000	0.000
8	A	83	GLY	0	0.085	0.065	12.847	0.067	0.067	0.000	0.000	0.000	0.000
9	A	84	THR	0	-0.042	-0.017	14.633	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	85	ALA	0	-0.001	0.003	17.003	0.027	0.027	0.000	0.000	0.000	0.000
11	A	86	GLY	0	0.043	0.032	20.705	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	87	GLY	0	0.006	-0.007	23.451	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	88	ASP	-1	-0.885	-0.955	19.850	-0.218	-0.218	0.000	0.000	0.000	0.000
14	A	89	THR	0	-0.084	-0.046	20.418	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	90	VAL	0	0.025	-0.003	14.373	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	91	GLY	0	0.007	-0.023	16.006	0.053	0.053	0.000	0.000	0.000	0.000
17	A	92	LEU	0	-0.052	-0.030	12.958	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	93	VAL	0	0.024	0.014	13.670	0.091	0.091	0.000	0.000	0.000	0.000
19	A	94	ILE	0	-0.004	0.003	13.596	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	95	ALA	0	0.021	-0.006	14.411	0.058	0.058	0.000	0.000	0.000	0.000
21	A	96	ASN	0	-0.014	-0.033	16.181	0.062	0.062	0.000	0.000	0.000	0.000
22	A	97	VAL	0	-0.003	0.017	18.447	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	98	ASP	-1	-0.811	-0.904	19.157	-0.238	-0.238	0.000	0.000	0.000	0.000
24	A	99	SER	0	0.042	-0.001	20.706	0.013	0.013	0.000	0.000	0.000	0.000
25	A	100	LEU	0	-0.025	-0.013	23.388	0.017	0.017	0.000	0.000	0.000	0.000
26	A	101	LEU	0	-0.041	-0.036	20.254	0.009	0.009	0.000	0.000	0.000	0.000
27	A	102	HIS	0	-0.079	-0.034	22.973	0.016	0.016	0.000	0.000	0.000	0.000
28	A	103	LYS	1	0.958	0.976	26.467	0.163	0.163	0.000	0.000	0.000	0.000
29	A	104	HIS	0	-0.030	-0.008	26.530	0.011	0.011	0.000	0.000	0.000	0.000
30	A	105	LEU	0	0.030	0.036	22.683	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	106	GLY	0	-0.012	-0.021	27.179	0.009	0.009	0.000	0.000	0.000	0.000
32	A	107	LEU	0	-0.076	-0.022	23.340	0.005	0.005	0.000	0.000	0.000	0.000
33	A	108	ASP	-1	-0.757	-0.876	27.621	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	109	ASN	0	0.007	-0.022	26.453	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	110	THR	0	-0.129	-0.056	26.577	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	111	CYS	0	-0.002	-0.007	25.738	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	112	ARG	1	0.960	0.995	22.182	0.193	0.193	0.000	0.000	0.000	0.000
38	A	113	SER	0	-0.042	-0.006	19.055	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	114	ILE	0	-0.002	-0.013	18.718	0.024	0.024	0.000	0.000	0.000	0.000
40	A	115	GLY	0	0.024	0.011	18.180	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	116	ILE	0	-0.051	-0.020	17.299	0.028	0.028	0.000	0.000	0.000	0.000
42	A	117	ILE	0	0.027	0.018	18.948	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	118	SER	0	-0.007	0.002	19.623	0.032	0.032	0.000	0.000	0.000	0.000
44	A	119	ALA	0	0.045	0.014	20.631	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	120	ARG	1	0.792	0.886	21.438	0.234	0.234	0.000	0.000	0.000	0.000
46	A	121	VAL	0	-0.015	-0.021	24.227	0.015	0.015	0.000	0.000	0.000	0.000
47	A	122	GLY	0	0.041	0.037	27.015	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	123	ALA	0	0.036	-0.002	28.439	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	124	PRO	0	0.004	0.003	30.204	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	125	ALA	0	0.030	0.023	29.516	0.000	0.000	0.000	0.000	0.000	0.000
51	A	126	GLN	0	0.038	0.008	24.697	0.013	0.013	0.000	0.000	0.000	0.000
52	A	127	MET	0	-0.018	0.004	27.489	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	128	MET	0	-0.050	-0.014	29.831	0.003	0.003	0.000	0.000	0.000	0.000
54	A	129	ALA	0	-0.029	-0.007	26.103	0.004	0.004	0.000	0.000	0.000	0.000
55	A	130	ALA	0	0.033	0.005	26.009	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	131	ASP	-1	-0.777	-0.900	27.078	-0.107	-0.107	0.000	0.000	0.000	0.000
57	A	132	GLU	-1	-0.920	-0.973	28.728	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	133	ALA	0	-0.004	0.000	24.944	0.005	0.005	0.000	0.000	0.000	0.000
59	A	134	VAL	0	-0.007	0.017	26.968	0.001	0.001	0.000	0.000	0.000	0.000
60	A	135	LYS	1	0.828	0.919	28.782	0.099	0.099	0.000	0.000	0.000	0.000
61	A	136	GLY	0	-0.046	-0.005	28.686	0.009	0.009	0.000	0.000	0.000	0.000
62	A	137	THR	0	-0.073	-0.048	24.197	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	138	ASN	0	0.001	0.011	26.656	0.006	0.006	0.000	0.000	0.000	0.000
64	A	139	THR	0	-0.023	-0.026	23.831	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	140	GLU	-1	-0.907	-0.948	26.992	-0.117	-0.117	0.000	0.000	0.000	0.000
66	A	141	VAL	0	-0.001	-0.003	27.164	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	142	ALA	0	-0.088	-0.038	25.999	0.009	0.009	0.000	0.000	0.000	0.000
68	A	143	THR	0	-0.075	-0.059	26.222	0.016	0.016	0.000	0.000	0.000	0.000
69	A	144	ILE	0	0.013	0.008	27.398	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	145	GLU	-1	-0.901	-0.934	28.301	-0.181	-0.181	0.000	0.000	0.000	0.000
71	A	146	LEU	0	0.031	0.006	28.867	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	147	PRO	0	0.075	0.113	26.702	0.011	0.011	0.000	0.000	0.000	0.000
73	A	148	ARG	1	0.861	0.931	29.996	0.115	0.115	0.000	0.000	0.000	0.000
74	A	149	ASP	-1	-0.738	-0.870	25.469	-0.200	-0.200	0.000	0.000	0.000	0.000
75	A	150	THR	0	-0.074	-0.010	27.775	0.013	0.013	0.000	0.000	0.000	0.000
76	A	151	LYS	1	0.905	0.986	22.715	0.181	0.181	0.000	0.000	0.000	0.000
77	A	152	GLY	0	-0.026	-0.025	28.419	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	153	GLY	0	-0.076	-0.007	31.151	0.005	0.005	0.000	0.000	0.000	0.000
79	A	154	ALA	0	0.083	0.005	32.928	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	155	GLY	0	0.077	0.021	33.610	0.003	0.003	0.000	0.000	0.000	0.000
81	A	156	HIS	0	0.010	0.013	31.067	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	157	GLY	0	-0.011	-0.008	27.427	0.005	0.005	0.000	0.000	0.000	0.000
83	A	158	ILE	0	0.002	-0.016	25.293	0.010	0.010	0.000	0.000	0.000	0.000
84	A	159	PHE	0	0.008	0.006	21.185	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	160	ILE	0	0.028	0.017	24.087	0.019	0.019	0.000	0.000	0.000	0.000
86	A	161	VAL	0	0.006	0.006	22.250	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	162	LEU	0	0.000	-0.006	22.919	0.024	0.024	0.000	0.000	0.000	0.000
88	A	163	LYS	1	0.927	0.959	22.814	0.130	0.130	0.000	0.000	0.000	0.000
89	A	164	ALA	0	0.050	0.019	22.609	0.017	0.017	0.000	0.000	0.000	0.000
90	A	165	ALA	0	0.034	0.025	23.584	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	166	ASP	-1	-0.864	-0.914	20.657	-0.185	-0.185	0.000	0.000	0.000	0.000
92	A	167	VAL	0	0.064	0.023	15.541	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	168	SER	0	-0.092	-0.037	17.940	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	169	ASP	-1	-0.866	-0.934	18.887	-0.145	-0.145	0.000	0.000	0.000	0.000
95	A	170	ALA	0	0.023	0.004	19.269	0.003	0.003	0.000	0.000	0.000	0.000
96	A	171	ARG	1	0.859	0.901	10.759	0.552	0.552	0.000	0.000	0.000	0.000
97	A	172	ARG	1	0.946	0.981	17.709	0.127	0.127	0.000	0.000	0.000	0.000
98	A	173	ALA	0	0.025	0.012	20.444	0.010	0.010	0.000	0.000	0.000	0.000
99	A	174	VAL	0	0.003	0.003	17.074	0.010	0.010	0.000	0.000	0.000	0.000
100	A	175	GLU	-1	-0.904	-0.961	15.831	-0.274	-0.274	0.000	0.000	0.000	0.000
101	A	176	ILE	0	-0.081	-0.020	19.449	0.020	0.020	0.000	0.000	0.000	0.000
102	A	177	ALA	0	0.007	-0.005	22.375	0.012	0.012	0.000	0.000	0.000	0.000
103	A	178	LEU	0	0.013	0.020	16.795	0.013	0.013	0.000	0.000	0.000	0.000
104	A	179	LYS	1	0.911	0.961	21.273	0.119	0.119	0.000	0.000	0.000	0.000
105	A	180	GLN	0	-0.018	-0.008	23.096	0.023	0.023	0.000	0.000	0.000	0.000
106	A	181	THR	0	0.019	0.000	23.876	0.009	0.009	0.000	0.000	0.000	0.000
107	A	182	ASP	-1	-0.827	-0.928	23.415	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	183	LYS	1	0.818	0.932	26.613	0.103	0.103	0.000	0.000	0.000	0.000
109	A	184	TYR	0	-0.036	-0.039	29.224	0.013	0.013	0.000	0.000	0.000	0.000
110	A	185	LEU	0	0.053	0.035	25.986	0.007	0.007	0.000	0.000	0.000	0.000
111	A	186	GLY	0	0.021	0.018	30.422	0.006	0.006	0.000	0.000	0.000	0.000
112	A	187	ASN	0	-0.078	-0.032	32.855	0.014	0.014	0.000	0.000	0.000	0.000
113	A	188	VAL	0	-0.017	-0.004	31.789	0.002	0.002	0.000	0.000	0.000	0.000
114	A	189	TYR	0	-0.008	-0.027	34.524	0.003	0.003	0.000	0.000	0.000	0.000
115	A	190	LEU	0	0.019	0.000	30.924	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	191	CYS	0	-0.039	-0.029	35.697	0.007	0.007	0.000	0.000	0.000	0.000
117	A	192	ASP	-1	-0.906	-0.940	37.233	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	193	ALA	0	0.024	0.012	38.508	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	194	GLY	0	-0.047	-0.033	38.216	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	195	HIS	0	-0.068	-0.031	35.882	0.000	0.000	0.000	0.000	0.000	0.000
121	A	196	LEU	0	-0.034	-0.014	37.884	0.003	0.003	0.000	0.000	0.000	0.000
122	A	197	GLU	-1	-0.747	-0.887	33.366	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	198	VAL	0	-0.045	-0.022	37.655	0.002	0.002	0.000	0.000	0.000	0.000
124	A	199	GLN	0	-0.025	-0.016	33.177	0.004	0.004	0.000	0.000	0.000	0.000
125	A	200	TYR	0	0.053	0.004	37.166	0.004	0.004	0.000	0.000	0.000	0.000
126	A	201	THR	0	0.011	0.015	36.032	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	202	ALA	0	0.028	0.007	37.963	0.003	0.003	0.000	0.000	0.000	0.000
128	A	203	ARG	1	0.921	0.978	37.663	0.073	0.073	0.000	0.000	0.000	0.000
129	A	204	ALA	0	0.040	0.031	36.900	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	205	SER	0	-0.055	-0.031	33.429	0.004	0.004	0.000	0.000	0.000	0.000
131	A	206	LEU	0	0.101	0.031	31.504	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	207	ILE	0	-0.005	0.019	28.228	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	208	PHE	0	0.021	-0.015	32.317	0.000	0.000	0.000	0.000	0.000	0.000
134	A	209	GLU	-1	-0.878	-0.931	35.682	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	210	LYS	1	0.921	0.970	31.633	0.141	0.141	0.000	0.000	0.000	0.000
136	A	211	ALA	0	-0.053	-0.024	33.616	0.001	0.001	0.000	0.000	0.000	0.000
137	A	212	PHE	0	-0.014	-0.026	35.468	0.002	0.002	0.000	0.000	0.000	0.000
138	A	213	GLY	0	0.021	0.032	38.836	0.005	0.005	0.000	0.000	0.000	0.000
139	A	214	ALA	0	-0.055	-0.032	39.204	0.005	0.005	0.000	0.000	0.000	0.000
140	A	215	PRO	0	-0.012	-0.019	41.067	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	216	SER	0	0.032	0.020	39.601	0.002	0.002	0.000	0.000	0.000	0.000
142	A	217	GLY	0	-0.057	-0.034	39.935	0.005	0.005	0.000	0.000	0.000	0.000
143	A	218	GLN	0	-0.052	-0.019	41.285	0.006	0.006	0.000	0.000	0.000	0.000
144	A	219	ALA	0	0.013	0.015	41.476	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	220	PHE	0	-0.012	-0.031	37.807	0.001	0.001	0.000	0.000	0.000	0.000
146	A	221	GLY	0	0.017	-0.004	40.332	0.000	0.000	0.000	0.000	0.000	0.000
147	A	222	ILE	0	-0.027	0.001	35.989	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	223	MET	0	-0.011	0.001	39.678	0.003	0.003	0.000	0.000	0.000	0.000
149	A	224	HIS	0	0.006	-0.003	35.242	0.002	0.002	0.000	0.000	0.000	0.000
150	A	225	ALA	0	0.007	-0.002	40.010	0.001	0.001	0.000	0.000	0.000	0.000
151	A	226	ALA	0	-0.024	0.023	38.674	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	227	PRO	0	0.069	0.017	40.628	0.001	0.001	0.000	0.000	0.000	0.000
153	A	228	ALA	0	0.013	-0.004	42.669	0.002	0.002	0.000	0.000	0.000	0.000
154	A	229	GLY	0	-0.039	-0.005	44.102	0.001	0.001	0.000	0.000	0.000	0.000
155	A	230	VAL	0	0.033	0.003	44.182	0.002	0.002	0.000	0.000	0.000	0.000
156	A	231	GLY	0	0.054	0.020	44.187	0.001	0.001	0.000	0.000	0.000	0.000
157	A	232	MET	0	0.001	0.003	44.801	0.000	0.000	0.000	0.000	0.000	0.000
158	A	233	ILE	0	0.003	0.019	48.396	0.001	0.001	0.000	0.000	0.000	0.000
159	A	234	VAL	0	-0.027	-0.012	43.819	0.002	0.002	0.000	0.000	0.000	0.000
160	A	235	ALA	0	0.014	-0.003	46.345	0.001	0.001	0.000	0.000	0.000	0.000
161	A	236	ASP	-1	-0.843	-0.930	47.654	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	237	THR	0	-0.037	-0.023	49.941	0.002	0.002	0.000	0.000	0.000	0.000
163	A	238	ALA	0	0.019	0.010	47.617	0.002	0.002	0.000	0.000	0.000	0.000
164	A	239	LEU	0	-0.025	-0.007	49.287	0.001	0.001	0.000	0.000	0.000	0.000
165	A	240	LYS	1	0.832	0.926	51.762	0.040	0.040	0.000	0.000	0.000	0.000
166	A	241	THR	0	-0.093	-0.038	51.544	0.002	0.002	0.000	0.000	0.000	0.000
167	A	242	ALA	0	-0.032	-0.017	51.496	0.002	0.002	0.000	0.000	0.000	0.000
168	A	243	ASP	-1	-0.925	-0.946	53.583	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	244	VAL	0	-0.033	-0.011	48.505	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	245	LYS	1	0.967	0.973	48.300	0.052	0.052	0.000	0.000	0.000	0.000
171	A	246	LEU	0	0.008	-0.006	46.893	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	247	ILE	0	-0.077	-0.034	43.073	0.001	0.001	0.000	0.000	0.000	0.000
173	A	248	THR	0	0.020	-0.003	40.942	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	249	TYR	0	0.046	0.008	44.058	0.001	0.001	0.000	0.000	0.000	0.000
175	A	250	GLY	0	0.013	0.012	42.080	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	251	SER	0	0.030	0.011	43.126	0.001	0.001	0.000	0.000	0.000	0.000
177	A	252	PRO	0	0.036	0.008	41.221	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	253	THR	0	0.009	-0.023	41.190	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	254	ASN	0	-0.045	-0.002	43.472	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	255	GLY	0	0.032	0.022	41.376	0.001	0.001	0.000	0.000	0.000	0.000
181	A	256	VAL	0	-0.023	0.002	40.032	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	257	LEU	0	-0.044	-0.006	37.525	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	258	SER	0	-0.051	-0.063	33.248	0.004	0.004	0.000	0.000	0.000	0.000
184	A	259	TYR	0	-0.047	-0.037	35.708	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	260	THR	0	-0.073	-0.045	34.855	0.000	0.000	0.000	0.000	0.000	0.000
186	A	261	ASN	0	-0.028	-0.020	37.544	0.007	0.007	0.000	0.000	0.000	0.000
187	A	262	GLU	-1	-0.768	-0.885	36.305	-0.096	-0.096	0.000	0.000	0.000	0.000
188	A	263	ILE	0	-0.073	-0.020	40.887	0.001	0.001	0.000	0.000	0.000	0.000
189	A	264	LEU	0	-0.009	-0.011	37.896	0.000	0.000	0.000	0.000	0.000	0.000
190	A	265	ILE	0	-0.014	-0.004	41.843	0.003	0.003	0.000	0.000	0.000	0.000
191	A	266	THR	0	-0.003	0.015	39.923	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	267	ILE	0	0.008	0.006	42.697	0.003	0.003	0.000	0.000	0.000	0.000
193	A	268	SER	0	0.001	0.006	43.468	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	269	GLY	0	0.023	0.011	45.498	0.003	0.003	0.000	0.000	0.000	0.000
195	A	270	ASP	-1	-0.842	-0.910	46.780	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	271	SER	0	0.003	-0.012	45.110	0.000	0.000	0.000	0.000	0.000	0.000
197	A	272	GLY	0	0.003	0.008	46.348	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	273	ALA	0	0.064	0.038	49.217	0.000	0.000	0.000	0.000	0.000	0.000
199	A	274	VAL	0	0.021	0.006	43.611	0.000	0.000	0.000	0.000	0.000	0.000
200	A	275	LEU	0	-0.013	-0.013	42.539	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	276	GLN	0	0.008	0.031	45.959	0.000	0.000	0.000	0.000	0.000	0.000
202	A	277	SER	0	0.008	-0.017	47.767	0.001	0.001	0.000	0.000	0.000	0.000
203	A	278	LEU	0	-0.021	-0.006	41.914	0.000	0.000	0.000	0.000	0.000	0.000
204	A	279	THR	0	-0.057	-0.050	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	280	ALA	0	-0.006	0.006	46.411	0.001	0.001	0.000	0.000	0.000	0.000
206	A	281	ALA	0	0.041	0.027	45.528	0.001	0.001	0.000	0.000	0.000	0.000
207	A	282	ARG	1	0.927	0.963	40.972	0.052	0.052	0.000	0.000	0.000	0.000
208	A	283	LYS	1	0.927	0.964	44.568	0.034	0.034	0.000	0.000	0.000	0.000
209	A	284	ALA	0	0.004	-0.002	47.526	0.001	0.001	0.000	0.000	0.000	0.000
210	A	285	GLY	0	0.059	0.020	44.876	0.001	0.001	0.000	0.000	0.000	0.000
211	A	286	LEU	0	-0.024	-0.013	41.646	0.001	0.001	0.000	0.000	0.000	0.000
212	A	287	SER	0	-0.053	-0.013	45.244	0.002	0.002	0.000	0.000	0.000	0.000
213	A	288	ILE	0	0.033	0.014	47.671	0.002	0.002	0.000	0.000	0.000	0.000
214	A	289	LEU	0	0.061	0.008	41.829	0.001	0.001	0.000	0.000	0.000	0.000
215	A	290	ARG	1	0.942	0.978	43.925	0.039	0.039	0.000	0.000	0.000	0.000
216	A	291	SER	0	-0.051	-0.018	47.354	0.002	0.002	0.000	0.000	0.000	0.000
217	A	292	MET	0	-0.097	-0.036	45.356	0.000	0.000	0.000	0.000	0.000	0.000
218	A	293	GLY	0	-0.007	-0.003	47.383	0.000	0.000	0.000	0.000	0.000	0.000
219	A	294	GLN	0	-0.022	-0.001	41.814	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	295	ASP	-1	-0.912	-0.971	41.501	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	296	PRO	0	-0.064	-0.017	39.573	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	297	VAL	0	-0.010	-0.010	35.808	0.003	0.003	0.000	0.000	0.000	0.000
223	A	298	SER	0	-0.069	-0.058	34.901	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	299	MET	0	0.047	0.014	29.075	0.001	0.001	0.000	0.000	0.000	0.000
225	A	300	SER	0	-0.097	-0.008	30.011	0.000	0.000	0.000	0.000	0.000	0.000
226	A	301	LYS	1	1.002	0.986	31.766	0.053	0.053	0.000	0.000	0.000	0.000
227	A	302	PRO	0	-0.016	0.020	34.380	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	303	THR	0	0.008	-0.012	34.016	0.001	0.001	0.000	0.000	0.000	0.000
229	A	304	PHE	0	-0.034	0.002	37.125	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:76:PRO)