FMO DATABASE

FMODB ID: Q18YY

Calculation Name: 4FLE-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FLE

Chain ID: A

ChEMBL ID:

UniProt ID: A1JQU0

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	197
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2215103.712452
FMO2-HF: Nuclear repulsion	2138869.330124
FMO2-HF: Total energy	-76234.382328
FMO2-MP2: Total energy	-76458.998501

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
-0.948	0.714	0.021	-0.742	-0.941	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.014

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	4	THR	0	0.029	0.023	3.843	0.834	1.715	-0.006	-0.448	-0.427	0.000
4	A	5	LEU	0	-0.008	-0.013	7.253	0.063	0.063	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.008	0.005	10.447	0.119	0.119	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.009	-0.015	13.425	0.030	0.030	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.027	0.010	16.601	0.024	0.024	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.002	-0.001	19.934	0.007	0.007	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.037	0.009	23.049	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.075	0.020	26.649	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.020	0.028	29.882	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.004	0.020	26.182	0.002	0.002	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.043	0.003	24.567	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.024	0.007	19.990	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.021	-0.007	21.249	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.050	-0.004	22.508	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.068	0.020	22.598	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.871	0.934	21.490	0.108	0.108	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.032	0.029	18.532	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.020	0.007	17.808	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.019	-0.023	19.006	0.004	0.004	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.031	0.019	14.302	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.978	0.982	13.975	0.013	0.013	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.041	-0.019	14.428	0.026	0.026	0.000	0.000	0.000	0.000
25	A	26	TRP	0	0.044	0.022	13.147	0.016	0.016	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.011	-0.012	9.884	0.020	0.020	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.026	0.012	11.052	0.018	0.018	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.048	-0.023	12.545	0.040	0.040	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.078	-0.052	12.898	0.039	0.039	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.020	-0.007	7.786	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.027	0.017	7.974	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.024	-0.017	3.319	-0.173	0.009	0.013	-0.054	-0.141	0.000
33	A	34	ILE	0	-0.028	0.010	3.624	-0.204	0.155	0.014	-0.192	-0.181	-0.001
34	A	35	GLU	-1	-0.901	-0.950	5.595	0.094	0.094	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.032	-0.008	7.576	-0.187	-0.187	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.022	0.003	11.044	0.043	0.043	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.041	-0.016	12.986	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.015	0.015	16.091	0.033	0.033	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.027	-0.028	18.706	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.015	-0.023	20.798	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.016	0.029	23.867	0.009	0.009	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.021	-0.017	27.122	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.008	-0.001	29.982	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.014	-0.005	28.569	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.057	0.034	27.399	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.853	-0.938	26.751	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.019	-0.023	24.276	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.013	-0.014	22.726	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.926	-0.949	22.218	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.035	-0.009	19.782	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.045	-0.033	18.304	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.898	-0.958	17.318	-0.183	-0.183	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.010	-0.009	17.478	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.034	-0.005	12.984	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.012	-0.010	12.901	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.023	-0.010	12.781	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.935	-0.950	12.070	-0.159	-0.159	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.846	0.905	7.266	0.293	0.293	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.016	0.001	8.798	-0.203	-0.203	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.051	-0.007	9.967	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.056	-0.028	4.429	-0.227	-0.118	0.000	-0.027	-0.082	0.000
62	A	63	SER	0	0.025	0.017	5.226	0.143	0.274	0.000	-0.021	-0.110	0.000
63	A	64	ILE	0	0.041	0.018	6.431	-0.461	-0.461	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.024	0.019	9.136	0.156	0.156	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.037	-0.017	11.919	0.018	0.018	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.006	0.013	14.962	0.028	0.028	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.037	0.015	17.523	0.010	0.010	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.028	-0.003	20.900	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.018	0.001	24.047	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.002	-0.005	27.074	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.056	0.028	23.541	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.003	-0.005	22.764	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.029	-0.017	24.151	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.001	-0.010	22.527	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.026	0.008	19.826	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.018	0.016	20.575	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	78	TRP	0	0.005	0.006	22.295	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.005	-0.016	17.932	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.071	-0.033	18.472	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.024	0.014	19.544	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.906	0.962	22.033	0.147	0.147	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.037	-0.032	17.480	0.012	0.012	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.021	-0.004	17.321	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.019	-0.005	13.345	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.019	0.027	13.280	0.062	0.062	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.044	0.001	15.296	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.030	-0.005	17.283	0.031	0.031	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.016	-0.006	19.423	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.001	-0.022	21.646	0.012	0.012	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.006	-0.014	24.374	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	PRO	0	-0.012	-0.001	25.770	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.003	0.002	27.651	0.008	0.008	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.029	0.007	29.513	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.873	0.931	31.676	0.071	0.071	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.026	0.023	30.509	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.001	-0.001	33.524	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.890	-0.946	35.883	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.044	0.025	34.941	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.005	-0.019	32.585	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.038	-0.018	36.986	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.907	-0.945	40.290	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.104	-0.057	34.862	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.050	-0.013	39.146	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.032	0.023	40.793	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.990	-0.999	40.136	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.036	-0.013	36.400	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.008	-0.024	35.878	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.004	0.025	28.674	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.036	-0.023	32.386	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.011	-0.005	27.832	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.028	0.000	27.667	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.002	0.004	30.372	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.011	-0.009	29.650	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.938	0.966	33.664	0.021	0.021	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.023	-0.034	33.426	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.032	0.014	36.759	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.029	0.002	34.710	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.836	-0.958	37.640	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.053	-0.001	38.281	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.915	0.970	35.750	0.044	0.044	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.070	0.064	34.340	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.013	0.016	34.104	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.063	-0.027	35.540	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.848	-0.940	31.663	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.018	-0.003	29.413	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.892	0.950	31.501	0.060	0.060	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.029	-0.014	32.641	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.049	-0.006	25.649	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.012	0.006	28.911	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.023	0.025	26.124	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.966	-0.972	30.367	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.919	0.952	31.518	0.101	0.101	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.002	0.007	26.205	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.881	-0.948	25.187	-0.139	-0.139	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.019	-0.013	22.190	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.009	-0.011	22.806	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.900	-0.941	21.874	-0.177	-0.177	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.066	-0.011	17.284	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.004	-0.006	18.984	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	141	TRP	0	-0.064	-0.032	18.659	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.026	-0.003	22.237	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.013	0.003	21.503	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	GLN	0	0.045	0.000	25.569	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.032	0.035	29.130	0.007	0.007	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.015	-0.025	31.841	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.046	-0.019	35.027	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.836	-0.906	32.454	-0.075	-0.075	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.922	-0.960	34.907	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.090	-0.033	34.094	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.060	-0.036	31.242	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.839	-0.915	35.361	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.043	-0.007	33.917	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.899	0.964	34.366	0.050	0.050	0.000	0.000	0.000	0.000
154	A	155	GLN	0	0.015	0.009	34.814	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.036	0.020	30.149	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.016	-0.007	31.220	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.001	0.001	32.879	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	TYR	0	-0.049	-0.046	27.999	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.001	-0.033	25.543	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.009	0.014	29.059	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.096	-0.043	28.760	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	CYS	0	-0.007	0.018	24.973	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.968	1.007	19.871	0.199	0.199	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.037	-0.049	25.553	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.046	-0.012	25.526	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.003	-0.001	27.561	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.826	-0.864	28.348	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.005	-0.006	32.048	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.009	0.009	35.003	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.035	0.018	32.901	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.044	0.000	31.745	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	HIS	0	0.038	0.013	30.661	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.043	-0.004	28.855	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.038	0.031	25.488	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.047	-0.032	27.439	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.051	0.029	26.963	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	PHE	0	0.006	-0.010	19.183	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.859	-0.940	21.089	-0.089	-0.089	0.000	0.000	0.000	0.000
179	A	180	HIS	0	-0.046	-0.007	20.950	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.060	-0.109	20.425	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.007	0.021	16.384	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.028	0.002	15.135	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.027	0.010	15.477	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.011	0.027	14.394	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.006	0.014	9.898	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.090	-0.058	11.794	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.021	-0.016	13.940	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.059	-0.024	11.944	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.018	0.027	11.216	-0.095	-0.095	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.035	-0.021	7.318	-0.190	-0.190	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.007	0.009	6.133	-0.322	-0.322	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.008	-0.009	6.717	0.060	0.060	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.038	-0.003	9.376	0.104	0.104	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.076	-0.014	8.734	0.020	0.020	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.842	-0.929	8.989	0.235	0.235	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.104	-0.030	10.974	0.072	0.072	0.000	0.000	0.000	0.000
197	A	198	NME	0	-0.047	-0.023	14.012	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )