FMO DATABASE

FMODB ID: M3MMZ

Calculation Name: 4D9O-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D9O

Chain ID: A

ChEMBL ID:

UniProt ID: Q91DD5

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2336164.837438
FMO2-HF: Nuclear repulsion	2256012.207105
FMO2-HF: Total energy	-80152.630333
FMO2-MP2: Total energy	-80387.631959

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:9:ACE )

Summations of interaction energy for fragment #1(A:9:ACE )

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.
0.418	1.712	-0.007	-0.618	-0.669	-0.002

Interaction energy analysis for fragmet #1(A:9:ACE )

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 : -0.009

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	11	VAL	0	0.016	0.019	3.816	0.443	1.656	-0.007	-0.613	-0.593	-0.002
4	A	12	PRO	0	-0.019	-0.002	5.019	0.436	0.517	0.000	-0.005	-0.076	0.000
5	A	13	PRO	0	0.057	0.040	5.089	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	14	LYS	1	1.004	0.988	7.217	-0.318	-0.318	0.000	0.000	0.000	0.000
7	A	15	LYS	1	0.953	0.964	10.657	-0.353	-0.353	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.813	-0.907	8.235	0.580	0.580	0.000	0.000	0.000	0.000
9	A	17	MET	0	-0.022	-0.007	10.625	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.887	-0.934	13.147	0.161	0.161	0.000	0.000	0.000	0.000
11	A	19	LYS	1	0.863	0.929	13.505	-0.293	-0.293	0.000	0.000	0.000	0.000
12	A	20	GLY	0	-0.001	0.010	15.021	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	21	VAL	0	0.023	0.007	16.467	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	22	ILE	0	-0.025	-0.011	19.075	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	23	PHE	0	0.004	-0.015	19.082	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	24	SER	0	-0.029	-0.013	20.672	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.879	-0.935	22.421	0.032	0.032	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.015	-0.012	24.115	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	27	CYS	0	-0.041	0.002	24.126	0.000	0.000	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.024	-0.001	24.052	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	29	PHE	0	0.006	0.005	27.824	0.001	0.001	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.020	-0.004	29.390	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	31	ILE	0	0.019	0.009	32.109	0.001	0.001	0.000	0.000	0.000	0.000
24	A	32	THR	0	-0.032	-0.014	34.912	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	33	GLN	0	-0.008	-0.014	37.541	0.002	0.002	0.000	0.000	0.000	0.000
26	A	34	THR	0	0.049	0.029	40.839	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	35	LEU	0	-0.007	-0.015	43.114	0.000	0.000	0.000	0.000	0.000	0.000
28	A	36	GLN	0	-0.002	-0.008	44.372	0.000	0.000	0.000	0.000	0.000	0.000
29	A	37	GLY	0	-0.042	-0.036	45.350	0.001	0.001	0.000	0.000	0.000	0.000
30	A	38	TRP	0	-0.012	-0.006	40.065	0.000	0.000	0.000	0.000	0.000	0.000
31	A	39	LYS	1	0.871	0.943	36.356	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.030	-0.023	34.998	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	41	TYR	0	0.002	0.006	27.672	0.001	0.001	0.000	0.000	0.000	0.000
34	A	42	TRP	0	0.021	-0.017	29.264	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	43	ALA	0	0.026	0.017	27.769	0.001	0.001	0.000	0.000	0.000	0.000
36	A	44	GLY	0	0.045	0.018	28.388	0.003	0.003	0.000	0.000	0.000	0.000
37	A	45	ILE	0	-0.040	-0.014	28.998	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	46	GLU	-1	-0.868	-0.935	32.777	0.005	0.005	0.000	0.000	0.000	0.000
39	A	47	PHE	0	0.028	0.005	34.492	0.001	0.001	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.852	-0.912	38.587	0.004	0.004	0.000	0.000	0.000	0.000
41	A	49	VAL	0	0.007	0.006	40.714	0.001	0.001	0.000	0.000	0.000	0.000
42	A	50	SER	0	0.017	0.009	43.420	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	51	GLN	0	0.071	0.029	45.084	0.000	0.000	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.966	0.979	47.857	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	53	GLY	0	-0.116	-0.049	50.811	0.001	0.001	0.000	0.000	0.000	0.000
46	A	54	MET	0	0.110	0.050	49.855	0.000	0.000	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.034	0.034	53.320	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	LEU	0	-0.001	0.000	56.636	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	LEU	0	0.034	0.018	52.029	0.000	0.000	0.000	0.000	0.000	0.000
50	A	58	THR	0	0.020	-0.015	55.139	0.000	0.000	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.927	0.972	57.663	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.022	-0.014	58.604	0.000	0.000	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.819	0.929	55.916	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.043	-0.020	60.263	0.000	0.000	0.000	0.000	0.000	0.000
55	A	63	NME	0	-0.026	0.006	63.502	0.000	0.000	0.000	0.000	0.000	0.000
56	A	69	ACE	0	0.039	-0.009	67.710	0.000	0.000	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.029	-0.018	64.624	0.000	0.000	0.000	0.000	0.000	0.000
58	A	71	MET	0	0.078	0.041	63.675	0.000	0.000	0.000	0.000	0.000	0.000
59	A	72	THR	0	0.035	0.011	60.255	0.000	0.000	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.938	0.987	61.102	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	74	ASN	0	-0.009	-0.025	62.501	0.000	0.000	0.000	0.000	0.000	0.000
62	A	75	LEU	0	0.030	0.031	60.250	0.000	0.000	0.000	0.000	0.000	0.000
63	A	76	PHE	0	-0.018	-0.002	55.756	0.000	0.000	0.000	0.000	0.000	0.000
64	A	77	PRO	0	0.063	0.024	59.168	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	78	HIS	0	0.015	0.012	54.567	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	79	LEU	0	0.018	0.009	53.111	0.000	0.000	0.000	0.000	0.000	0.000
67	A	80	PHE	0	-0.047	-0.035	56.534	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	81	GLN	0	-0.037	-0.002	59.569	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	82	ASN	0	0.056	0.030	56.783	0.000	0.000	0.000	0.000	0.000	0.000
70	A	83	PRO	0	-0.043	-0.028	58.403	0.000	0.000	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.019	-0.016	55.683	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.040	0.001	53.692	0.000	0.000	0.000	0.000	0.000	0.000
73	A	86	VAL	0	-0.016	-0.021	49.756	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	87	ILE	0	-0.019	-0.002	50.420	0.001	0.001	0.000	0.000	0.000	0.000
75	A	88	GLN	0	-0.021	-0.006	44.881	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	89	SER	0	0.019	0.026	43.199	0.000	0.000	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.083	0.021	45.116	0.001	0.001	0.000	0.000	0.000	0.000
78	A	91	ILE	0	0.010	0.016	39.099	0.001	0.001	0.000	0.000	0.000	0.000
79	A	92	TRP	0	0.006	-0.003	40.474	0.001	0.001	0.000	0.000	0.000	0.000
80	A	93	ALA	0	0.052	0.018	41.727	0.002	0.002	0.000	0.000	0.000	0.000
81	A	94	LEU	0	0.002	0.011	37.950	0.001	0.001	0.000	0.000	0.000	0.000
82	A	95	ARG	1	0.797	0.902	34.010	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	96	VAL	0	0.019	0.018	38.070	0.003	0.003	0.000	0.000	0.000	0.000
84	A	97	ILE	0	0.008	0.003	40.358	0.002	0.002	0.000	0.000	0.000	0.000
85	A	98	LEU	0	-0.045	-0.016	34.845	0.002	0.002	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.009	0.006	35.967	0.003	0.003	0.000	0.000	0.000	0.000
87	A	100	ALA	0	0.031	0.011	37.019	0.003	0.003	0.000	0.000	0.000	0.000
88	A	101	GLY	0	0.049	0.029	37.932	0.001	0.001	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.061	-0.036	31.927	0.003	0.003	0.000	0.000	0.000	0.000
90	A	103	GLN	0	-0.006	-0.011	35.127	0.004	0.004	0.000	0.000	0.000	0.000
91	A	104	ASP	-1	-0.923	-0.960	37.444	0.039	0.039	0.000	0.000	0.000	0.000
92	A	105	GLN	0	0.016	0.001	31.152	0.000	0.000	0.000	0.000	0.000	0.000
93	A	106	LEU	0	-0.075	-0.044	33.702	0.004	0.004	0.000	0.000	0.000	0.000
94	A	107	LEU	0	-0.041	-0.023	34.995	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	ASP	-1	-0.925	-0.937	37.051	0.050	0.050	0.000	0.000	0.000	0.000
96	A	109	HIS	0	-0.135	-0.060	31.638	0.001	0.001	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.036	0.011	33.601	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	111	LEU	0	-0.010	-0.016	31.388	0.004	0.004	0.000	0.000	0.000	0.000
99	A	112	VAL	0	-0.043	-0.015	29.874	0.005	0.005	0.000	0.000	0.000	0.000
100	A	113	GLU	-1	-0.842	-0.914	27.483	0.097	0.097	0.000	0.000	0.000	0.000
101	A	114	PRO	0	-0.006	-0.020	23.160	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	115	LEU	0	-0.028	-0.021	25.310	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	116	THR	0	0.068	0.041	27.188	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	117	GLY	0	0.014	0.015	27.752	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	118	ALA	0	-0.046	-0.036	25.131	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.014	-0.002	27.096	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	120	GLY	0	0.058	0.034	30.409	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.002	-0.003	26.736	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	122	ILE	0	-0.036	-0.021	26.159	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	123	SER	0	-0.008	-0.001	30.226	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.834	-0.921	33.235	0.039	0.039	0.000	0.000	0.000	0.000
112	A	125	TRP	0	-0.085	-0.032	29.986	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	126	LEU	0	-0.044	-0.022	32.695	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	127	LEU	0	0.038	0.020	34.935	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	128	THR	0	-0.062	-0.030	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	129	THR	0	-0.079	-0.032	34.447	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	130	THR	0	0.002	-0.020	37.044	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	SER	0	-0.015	0.006	32.309	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	132	THR	0	0.054	0.013	32.203	0.003	0.003	0.000	0.000	0.000	0.000
120	A	133	HIS	0	-0.017	-0.009	23.513	0.001	0.001	0.000	0.000	0.000	0.000
121	A	134	PHE	0	0.022	0.023	27.103	0.000	0.000	0.000	0.000	0.000	0.000
122	A	135	ASN	0	0.009	-0.021	24.603	0.005	0.005	0.000	0.000	0.000	0.000
123	A	136	LEU	0	0.020	0.033	22.676	0.003	0.003	0.000	0.000	0.000	0.000
124	A	137	ARG	1	0.928	0.942	21.525	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	138	THR	0	0.023	0.024	22.422	0.000	0.000	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.963	0.963	16.452	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	140	SER	0	0.038	0.028	18.414	0.014	0.014	0.000	0.000	0.000	0.000
128	A	141	VAL	0	0.086	0.047	20.103	0.011	0.011	0.000	0.000	0.000	0.000
129	A	142	LYS	1	0.912	0.958	17.591	-0.077	-0.077	0.000	0.000	0.000	0.000
130	A	143	ASP	-1	-0.866	-0.936	15.095	0.242	0.242	0.000	0.000	0.000	0.000
131	A	144	GLN	0	-0.038	-0.021	16.636	0.019	0.019	0.000	0.000	0.000	0.000
132	A	145	LEU	0	0.008	0.007	18.960	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	146	SER	0	-0.034	-0.030	18.459	0.020	0.020	0.000	0.000	0.000	0.000
134	A	147	LEU	0	0.086	0.023	19.991	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	148	ARG	1	0.971	0.986	21.066	-0.158	-0.158	0.000	0.000	0.000	0.000
136	A	149	MET	0	-0.047	0.008	22.658	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.043	0.023	24.083	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	151	SER	0	-0.012	-0.008	25.882	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	152	LEU	0	0.032	0.007	27.830	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.017	0.025	27.180	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	154	ARG	1	0.838	0.918	28.264	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	155	SER	0	-0.013	-0.002	31.763	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	156	ASN	0	-0.005	-0.017	33.029	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	157	ILE	0	0.010	0.024	33.807	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	158	LEU	0	0.008	0.001	35.427	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	159	GLN	0	0.004	0.009	37.821	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	160	PHE	0	0.018	0.004	39.157	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	161	ILE	0	0.000	-0.012	38.628	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	162	ASN	0	-0.006	-0.010	41.432	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.915	0.972	42.717	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	164	LEU	0	-0.030	-0.015	43.540	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	165	ASP	-1	-0.945	-0.976	46.107	0.016	0.016	0.000	0.000	0.000	0.000
153	A	166	ALA	0	0.009	0.020	47.965	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	167	LEU	0	-0.088	-0.016	49.066	0.000	0.000	0.000	0.000	0.000	0.000
155	A	168	HIS	0	0.018	0.002	51.896	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	169	VAL	0	-0.036	-0.030	55.200	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	VAL	0	-0.008	-0.005	56.619	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	ASN	0	-0.030	-0.031	58.600	0.000	0.000	0.000	0.000	0.000	0.000
159	A	172	TYR	0	0.010	-0.006	61.929	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	ASN	0	-0.008	-0.002	63.811	0.000	0.000	0.000	0.000	0.000	0.000
161	A	174	GLY	0	0.012	0.017	60.849	0.000	0.000	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.026	0.005	58.376	0.001	0.001	0.000	0.000	0.000	0.000
163	A	176	LEU	0	0.014	0.004	51.165	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	SER	0	0.046	0.021	54.266	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	SER	0	-0.023	-0.017	51.252	0.000	0.000	0.000	0.000	0.000	0.000
166	A	179	ILE	0	0.019	0.017	45.464	0.001	0.001	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.952	-0.973	47.893	0.022	0.022	0.000	0.000	0.000	0.000
168	A	181	ILE	0	-0.028	-0.012	41.406	0.001	0.001	0.000	0.000	0.000	0.000
169	A	182	GLY	0	0.026	0.016	44.766	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	THR	0	-0.003	-0.008	40.098	0.003	0.003	0.000	0.000	0.000	0.000
171	A	184	SER	0	-0.035	-0.028	41.410	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	185	THR	0	-0.044	-0.021	40.526	0.000	0.000	0.000	0.000	0.000	0.000
173	A	186	HIS	0	0.014	0.004	40.982	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	187	THR	0	0.042	0.035	44.342	0.002	0.002	0.000	0.000	0.000	0.000
175	A	188	ILE	0	-0.010	-0.003	41.334	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	189	ILE	0	0.036	0.023	45.861	0.001	0.001	0.000	0.000	0.000	0.000
177	A	190	ILE	0	-0.023	-0.013	43.861	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	191	THR	0	0.033	0.005	48.425	0.001	0.001	0.000	0.000	0.000	0.000
179	A	192	ARG	1	0.818	0.913	51.147	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	193	THR	0	-0.023	-0.030	52.870	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	194	ASN	0	0.043	-0.004	54.794	0.000	0.000	0.000	0.000	0.000	0.000
182	A	195	MET	0	-0.075	-0.031	54.623	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.006	0.017	51.041	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	PHE	0	0.032	0.014	47.639	0.000	0.000	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.030	-0.005	49.239	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	199	VAL	0	0.003	0.008	44.702	0.001	0.001	0.000	0.000	0.000	0.000
187	A	200	GLU	-1	-0.845	-0.948	48.124	0.014	0.014	0.000	0.000	0.000	0.000
188	A	201	VAL	0	0.012	0.004	43.820	0.001	0.001	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.022	-0.022	47.094	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.910	-0.951	44.637	0.022	0.022	0.000	0.000	0.000	0.000
191	A	204	NME	0	0.000	0.008	48.057	0.001	0.001	0.000	0.000	0.000	0.000
192	A	216	ACE	0	0.013	0.000	52.117	0.000	0.000	0.000	0.000	0.000	0.000
193	A	217	VAL	0	-0.039	-0.001	50.514	0.001	0.001	0.000	0.000	0.000	0.000
194	A	218	LYS	1	0.953	0.994	44.196	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	219	PHE	0	0.049	0.006	48.875	0.001	0.001	0.000	0.000	0.000	0.000
196	A	220	SER	0	-0.029	-0.041	47.240	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.018	0.002	49.250	0.001	0.001	0.000	0.000	0.000	0.000
198	A	222	LEU	0	-0.013	0.005	43.196	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	223	HIS	0	-0.007	-0.008	47.397	0.001	0.001	0.000	0.000	0.000	0.000
200	A	224	GLU	-1	-0.770	-0.901	47.249	0.012	0.012	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.054	-0.037	47.205	0.000	0.000	0.000	0.000	0.000	0.000
202	A	226	ALA	0	0.001	0.010	42.603	0.000	0.000	0.000	0.000	0.000	0.000
203	A	227	PHE	0	-0.004	-0.027	40.874	0.001	0.001	0.000	0.000	0.000	0.000
204	A	228	LYS	1	0.921	0.974	43.816	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	229	PRO	0	-0.009	0.000	40.963	0.000	0.000	0.000	0.000	0.000	0.000
206	A	230	PHE	0	-0.084	-0.038	36.966	0.001	0.001	0.000	0.000	0.000	0.000
207	A	231	THR	-1	-0.928	-0.937	41.602	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )