FMO DATABASE

FMODB ID: 2K15R

Calculation Name: 1T3B-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3B

Chain ID: A

ChEMBL ID:

UniProt ID: P45111

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2311348.025272
FMO2-HF: Nuclear repulsion	2230042.519401
FMO2-HF: Total energy	-81305.50587
FMO2-MP2: Total energy	-81544.515906

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
0.652	1.885	0.009	-0.652	-0.591	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	3	ALA	0	0.019	0.015	3.650	0.340	1.237	0.005	-0.445	-0.457	0.001
4	A	4	ALA	0	0.008	0.008	4.673	-0.184	-0.120	0.000	-0.004	-0.060	0.000
5	A	5	ILE	0	0.045	0.016	5.359	-0.231	-0.231	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.939	0.966	8.216	0.666	0.666	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.945	0.983	10.221	0.160	0.160	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.888	0.936	9.517	0.366	0.366	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.029	0.024	11.398	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.021	0.015	14.905	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.062	-0.026	16.653	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.027	-0.030	17.913	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.026	0.001	19.706	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.028	-0.001	16.204	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.017	-0.022	17.869	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.050	-0.053	17.332	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.001	0.028	11.274	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.013	12.181	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.062	-0.019	6.455	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.953	0.959	9.045	0.497	0.497	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.003	-0.006	9.088	-0.199	-0.199	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.024	-0.028	9.377	0.144	0.144	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.054	-0.024	11.381	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.010	-0.012	12.336	0.061	0.061	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.115	0.054	9.077	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.004	-0.006	7.757	0.057	0.057	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.038	0.029	8.470	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.836	0.976	4.241	2.710	2.909	0.000	-0.101	-0.099	0.000
29	A	29	THR	0	0.022	-0.001	8.662	0.107	0.107	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.057	-0.012	11.262	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.025	0.011	12.462	0.097	0.097	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.028	-0.014	14.712	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.834	-0.915	16.942	-0.169	-0.169	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.067	0.035	18.846	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.014	0.017	19.975	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.052	-0.022	16.524	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.015	0.031	14.994	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.020	-0.003	12.922	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.021	-0.006	9.553	0.074	0.074	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.013	-0.019	9.302	-0.141	-0.141	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.927	-0.955	3.860	-3.090	-3.017	0.004	-0.102	0.025	0.000
42	A	42	ASP	-1	-0.824	-0.879	5.621	-0.283	-0.283	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.018	-0.006	8.150	0.029	0.029	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.840	0.914	9.953	0.248	0.248	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.019	-0.007	12.910	0.046	0.046	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.053	0.017	13.434	-0.091	-0.091	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.029	0.005	14.361	0.052	0.052	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.947	-0.978	17.567	-0.236	-0.236	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.011	-0.001	19.788	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.928	0.956	20.977	0.148	0.148	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.007	0.010	16.142	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.049	-0.032	19.952	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.759	-0.894	20.918	-0.135	-0.135	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.050	-0.024	23.313	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.018	-0.011	25.274	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.087	-0.047	26.959	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.011	0.006	30.337	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.075	0.040	29.900	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.040	-0.015	27.179	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.001	0.008	24.110	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.863	-0.930	21.435	-0.222	-0.222	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.070	0.038	16.471	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.050	-0.054	18.880	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.017	0.022	19.775	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.930	0.947	19.716	0.143	0.143	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.026	0.000	15.127	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	-0.007	18.924	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.003	0.010	22.209	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.873	-0.934	18.803	-0.191	-0.191	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.911	0.970	21.321	0.187	0.187	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.019	0.052	22.415	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.082	0.031	24.544	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.143	-0.097	22.426	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.053	-0.003	24.439	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.970	0.952	27.842	0.067	0.067	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.953	-0.966	29.578	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.898	-0.957	29.298	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.092	-0.029	29.186	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.008	0.009	34.374	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.034	-0.035	35.428	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.013	-0.013	38.318	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.004	-0.010	38.815	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.064	0.051	40.550	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.773	0.887	42.164	0.028	0.028	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.004	-0.025	40.092	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.954	-0.958	35.178	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.904	0.958	38.474	0.034	0.034	0.000	0.000	0.000	0.000
88	A	88	HIS	1	0.875	0.934	36.159	0.046	0.046	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.054	0.036	32.795	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.007	0.018	33.325	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.033	0.011	31.750	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.011	0.004	34.099	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.023	-0.003	30.489	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	MET	0	0.010	-0.013	36.571	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.813	-0.927	39.756	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.098	0.028	42.362	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.063	-0.016	45.483	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	CYS	0	-0.079	-0.021	43.619	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.033	0.027	47.092	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.054	0.018	46.367	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	HIS	0	0.028	0.025	45.090	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.023	-0.013	48.223	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.029	-0.031	41.613	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	HIS	0	0.058	0.016	44.436	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.017	-0.014	46.603	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.045	-0.035	48.024	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.006	0.037	43.003	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.805	0.900	46.063	0.029	0.029	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.712	-0.842	48.276	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.047	-0.042	43.033	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.041	0.006	43.178	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.909	-0.946	44.736	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.048	-0.014	44.723	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLY	0	-0.061	-0.024	42.592	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.019	-0.002	38.839	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.015	0.004	36.611	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.007	0.004	37.450	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.885	0.934	29.314	0.078	0.078	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.002	0.014	35.757	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.015	0.022	30.642	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.010	0.004	34.869	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.013	-0.025	33.947	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.004	-0.004	36.848	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.942	0.984	39.094	0.049	0.049	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.001	0.033	40.556	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.019	-0.010	38.942	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	MET	0	0.013	0.021	35.949	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.008	-0.018	39.523	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	ASN	0	0.053	0.016	42.649	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.064	0.027	44.881	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.087	0.044	44.305	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.022	0.003	40.579	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.846	0.926	41.176	0.046	0.046	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.068	0.023	43.279	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	MET	0	0.006	0.025	40.403	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.755	-0.867	36.396	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.058	-0.009	39.860	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.001	-0.020	41.960	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	TRP	0	-0.024	-0.030	35.768	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.035	-0.020	36.404	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.048	-0.008	38.775	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.958	0.961	40.864	0.026	0.026	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.877	-0.941	42.422	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.049	0.013	38.861	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.075	0.057	41.714	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.036	-0.001	43.773	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.011	-0.010	44.147	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.019	0.000	41.717	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.003	-0.003	45.222	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.880	-0.935	48.011	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.003	0.005	46.866	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.892	-0.963	46.431	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.848	0.935	49.544	0.028	0.028	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.009	0.014	52.044	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.115	-0.065	52.625	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.002	-0.002	48.150	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.060	-0.020	46.363	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.965	0.973	49.607	0.023	0.023	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.945	-0.952	46.398	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.061	-0.002	44.741	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.877	0.980	40.314	0.040	0.040	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.025	-0.007	38.300	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.107	-0.071	37.757	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.005	-0.008	32.175	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.055	0.036	32.090	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.019	0.017	32.743	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.866	0.896	30.938	0.088	0.088	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.907	0.966	26.413	0.090	0.090	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.015	-0.009	29.306	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.010	-0.010	31.530	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.864	-0.933	28.426	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.021	0.008	25.567	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.057	0.012	28.133	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.009	-0.001	30.201	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.053	-0.013	22.738	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.002	-0.012	26.385	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.022	0.006	28.980	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.067	-0.024	31.797	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.925	0.951	34.546	0.076	0.076	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.005	0.001	37.626	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.046	0.014	38.910	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.049	-0.009	40.646	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.040	-0.030	36.217	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.018	0.021	36.097	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.003	-0.005	29.730	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.045	0.042	30.347	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.046	0.017	30.194	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.005	-0.017	27.708	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.033	-0.042	26.491	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.955	-0.965	27.501	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.014	-0.026	30.352	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.025	0.033	33.057	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.035	-0.023	35.846	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.059	0.029	37.447	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.043	-0.025	41.198	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.055	0.025	40.490	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.949	1.008	44.418	0.034	0.034	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.048	0.019	45.571	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.031	-0.002	45.088	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.889	-0.957	45.273	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.010	0.001	39.004	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.016	-0.009	40.696	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.998	1.004	40.948	0.037	0.037	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.016	0.017	39.328	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.072	-0.036	35.466	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.996	-0.998	36.678	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.950	-0.981	38.185	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.052	-0.019	33.990	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.023	0.029	33.268	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	NME	0	-0.087	-0.056	29.922	-0.004	-0.004	0.000	0.000	0.000	0.000

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