FMO DATABASE

FMODB ID: L7N19

Calculation Name: 3B02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B02

Chain ID: A

ChEMBL ID:

UniProt ID: Q53W63

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2205462.699773
FMO2-HF: Nuclear repulsion	2128547.585216
FMO2-HF: Total energy	-76915.114558
FMO2-MP2: Total energy	-77142.41825

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:MET)

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

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.
-12.579	-15.046	28.015	-10.829	-14.72	-0.06

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.021

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	ARG	1	0.951	0.978	3.806	-0.174	2.286	-0.029	-1.247	-1.185	0.002
4	A	4	PHE	0	-0.008	-0.006	5.677	-0.081	-0.081	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.072	0.044	9.055	0.133	0.133	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.766	0.854	12.290	0.074	0.074	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.859	0.909	14.898	0.042	0.042	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.855	-0.889	12.082	-0.512	-0.512	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.015	-0.022	14.059	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.066	-0.024	8.931	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.001	0.006	11.424	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.014	0.002	14.065	0.041	0.041	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.960	0.980	17.861	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.043	-0.028	20.733	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.928	-0.953	17.012	-0.210	-0.210	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.824	-0.887	16.752	-0.102	-0.102	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.013	-0.003	15.527	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.783	0.853	13.194	0.199	0.199	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.028	-0.011	7.855	0.040	0.040	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.038	0.053	10.352	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.018	-0.006	6.154	-0.112	-0.112	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.846	0.919	4.536	-1.868	-1.787	-0.001	-0.007	-0.073	0.000
23	A	23	LEU	0	-0.028	0.000	6.085	0.777	0.927	-0.001	-0.006	-0.143	0.000
24	A	24	GLU	-1	-0.865	-0.926	2.615	1.737	0.118	5.399	-1.428	-2.352	-0.002
25	A	25	GLU	-1	-0.934	-0.975	5.956	-0.480	-0.475	-0.001	-0.009	0.005	0.000
26	A	26	GLY	0	0.037	0.016	8.382	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.003	-0.014	11.053	0.068	0.068	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.020	0.021	10.818	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.732	0.850	13.855	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.011	0.002	16.334	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.010	-0.015	18.421	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.810	-0.906	21.491	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.025	0.003	24.407	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.023	-0.032	26.705	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.002	-0.015	30.219	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.834	-0.902	33.256	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.004	0.007	31.363	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.853	0.918	30.273	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.006	0.024	22.788	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.011	-0.002	25.945	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.005	-0.008	21.442	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.009	-0.001	21.935	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.811	0.883	16.154	-0.201	-0.201	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.028	0.044	18.245	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.024	-0.010	12.321	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.028	-0.009	13.790	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.009	0.007	9.993	0.074	0.074	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.014	-0.011	9.391	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.815	-0.867	10.438	0.344	0.344	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.011	-0.014	10.239	0.213	0.213	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.013	-0.005	8.906	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.091	0.045	12.022	0.019	0.019	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.811	-0.921	13.672	0.164	0.164	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.704	-0.851	16.147	0.054	0.054	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.017	0.010	14.046	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.119	-0.072	15.532	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-1.000	-1.000	17.735	0.054	0.054	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.030	0.033	20.278	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.882	0.921	20.202	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.010	0.006	19.451	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.026	0.000	12.569	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.804	0.881	18.811	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.031	-0.024	19.429	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.025	0.014	17.575	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.006	0.026	13.504	0.031	0.031	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.819	-0.904	14.563	-0.109	-0.109	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.044	0.035	11.514	0.066	0.066	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.005	0.002	13.348	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.028	-0.031	11.967	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.917	-0.956	10.230	-0.357	-0.357	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.006	0.004	8.367	0.119	0.119	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.008	0.017	2.439	-1.367	-1.150	1.870	-0.474	-1.613	0.000
73	A	73	VAL	0	0.018	0.016	3.842	0.586	1.281	0.005	-0.204	-0.496	0.000
74	A	74	GLN	0	0.103	0.044	1.777	-9.857	-14.216	20.699	-7.963	-8.378	-0.061
75	A	75	GLY	0	-0.012	0.002	3.077	-0.771	-0.985	0.075	0.513	-0.374	0.001
76	A	76	LEU	0	-0.054	-0.039	4.903	0.032	0.149	-0.001	-0.004	-0.111	0.000
77	A	77	GLU	-1	-0.866	-0.938	7.688	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.002	-0.020	10.764	0.055	0.055	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.937	0.940	13.798	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.002	0.024	12.228	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.063	0.006	12.580	0.062	0.062	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.790	-0.882	14.677	0.248	0.248	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.037	0.000	17.168	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.931	-0.965	14.417	0.275	0.275	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.051	-0.038	13.131	0.025	0.025	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.054	0.015	14.307	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.008	0.013	17.307	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.891	0.947	10.266	-0.474	-0.474	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.013	0.015	13.670	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.036	0.024	15.632	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.935	0.963	17.786	-0.212	-0.212	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.036	-0.028	14.705	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.061	0.034	16.819	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.014	0.016	18.909	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.899	0.942	16.959	-0.262	-0.262	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.006	-0.027	15.083	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.007	0.015	19.947	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.895	0.930	22.281	-0.160	-0.160	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.808	0.868	16.610	-0.280	-0.280	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.019	-0.002	22.523	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.059	0.028	24.194	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.013	0.016	26.507	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.071	-0.042	24.920	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.899	-0.965	27.045	0.056	0.056	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.001	0.004	29.563	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.033	0.005	28.675	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.065	-0.032	28.467	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.072	-0.027	32.154	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.008	0.003	34.786	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.015	0.002	35.968	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.869	-0.935	38.066	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.026	-0.019	33.978	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.732	0.817	35.335	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.059	0.041	35.722	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.831	0.913	32.578	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.013	-0.010	31.176	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.011	0.015	30.693	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.820	0.897	29.814	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.029	-0.041	22.408	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.027	-0.020	26.139	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.007	-0.004	26.476	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.014	0.015	20.501	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.015	-0.015	21.038	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.023	-0.014	21.828	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.931	-0.940	21.995	0.101	0.101	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.053	-0.035	17.812	0.028	0.028	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.041	-0.036	13.731	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.017	0.005	16.198	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.070	-0.022	18.557	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.021	0.012	19.909	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.951	0.966	22.249	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.799	-0.863	25.325	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.933	0.949	28.061	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.064	-0.022	31.201	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.058	0.031	30.531	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.007	25.877	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.016	-0.009	22.521	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.056	0.036	22.965	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.048	-0.028	20.398	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.024	0.017	21.202	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.068	-0.035	23.516	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.010	-0.042	25.900	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.887	-0.948	26.674	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.780	-0.871	20.747	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.025	0.014	25.002	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.028	0.001	27.492	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.754	-0.876	25.263	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.034	-0.007	24.787	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.025	-0.030	26.862	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.028	0.032	30.301	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.045	-0.025	31.948	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.068	0.041	32.465	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.967	0.970	30.874	0.024	0.024	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.871	-0.942	33.058	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.006	-0.007	36.469	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.040	0.030	31.037	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.036	-0.017	34.374	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.927	0.976	35.477	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.035	0.024	36.201	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.025	0.011	31.303	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.066	-0.040	35.703	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.866	-0.928	38.823	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.037	0.012	34.931	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.881	0.945	34.538	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.830	0.919	38.414	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.821	-0.891	41.065	0.012	0.012	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.005	0.019	39.753	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.017	0.012	36.410	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.024	-0.008	32.830	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.036	0.019	33.092	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.013	0.003	31.115	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.006	-0.013	30.018	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.021	0.009	26.920	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.919	0.959	21.342	0.063	0.063	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.919	0.978	23.789	0.021	0.021	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.018	0.007	26.463	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.069	-0.065	27.861	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.012	-0.013	27.806	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.032	-0.021	31.302	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.859	-0.918	34.612	0.023	0.023	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.015	-0.008	30.417	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.083	0.048	34.191	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.049	-0.029	37.173	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.018	-0.001	32.132	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.929	-0.966	33.106	0.048	0.048	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.895	0.951	35.141	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.879	-0.921	36.744	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.025	-0.006	33.203	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.006	0.010	35.234	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.028	-0.009	33.318	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.025	0.000	29.422	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.007	-0.002	25.610	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.897	-0.960	24.723	0.116	0.116	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.075	0.036	22.188	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.035	0.005	19.839	0.006	0.006	0.000	0.000	0.000	0.000

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