FMO DATABASE

FMODB ID: MVV9Z

Calculation Name: 4KEJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KEJ

Chain ID: A

ChEMBL ID:

UniProt ID: E9Q401

Base Structure: X-ray

Registration Date: 2023-06-21

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1973495.388775
FMO2-HF: Nuclear repulsion	1900605.967775
FMO2-HF: Total energy	-72889.421
FMO2-MP2: Total energy	-73098.583281

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:12:GLN)

Summations of interaction energy for fragment #1(A:12:GLN)

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.
-50.372	-52.454	22.91	-9.184	-11.642	0.016

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.004

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	14	LEU	0	0.032	0.024	2.062	-9.083	-6.943	4.978	-3.246	-3.872	-0.033
4	A	15	ARG	1	0.814	0.893	1.878	-26.638	-33.294	16.719	-4.849	-5.214	0.054
5	A	16	THR	0	-0.004	-0.020	5.342	-0.586	-0.572	-0.001	0.000	-0.012	0.000
6	A	17	ASP	-1	-0.943	-0.968	8.590	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	18	ASP	-1	-0.938	-0.952	5.222	-3.706	-3.706	0.000	0.000	0.000	0.000
8	A	19	GLU	-1	-0.847	-0.911	8.851	-0.966	-0.966	0.000	0.000	0.000	0.000
9	A	20	VAL	0	-0.074	-0.056	7.419	-0.715	-0.715	0.000	0.000	0.000	0.000
10	A	21	VAL	0	0.051	0.015	10.006	0.484	0.484	0.000	0.000	0.000	0.000
11	A	22	LEU	0	-0.012	-0.001	11.837	-0.278	-0.278	0.000	0.000	0.000	0.000
12	A	23	GLN	0	0.038	0.002	13.721	0.209	0.209	0.000	0.000	0.000	0.000
13	A	24	CYS	0	0.019	0.031	15.580	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	25	THR	0	-0.024	-0.006	18.117	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	26	ALA	0	0.045	0.034	20.309	0.055	0.055	0.000	0.000	0.000	0.000
16	A	27	THR	0	-0.015	-0.026	24.043	0.001	0.001	0.000	0.000	0.000	0.000
17	A	28	ILE	0	0.015	0.012	26.629	0.026	0.026	0.000	0.000	0.000	0.000
18	A	29	HIS	0	0.038	0.019	30.350	0.005	0.005	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.863	0.937	29.980	0.415	0.415	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.892	-0.931	28.363	-0.528	-0.528	0.000	0.000	0.000	0.000
21	A	32	GLN	0	-0.048	-0.036	21.466	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	33	GLN	0	0.052	0.045	22.868	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	34	LYS	1	0.899	0.947	15.541	1.329	1.329	0.000	0.000	0.000	0.000
24	A	35	LEU	0	0.006	0.011	19.792	0.054	0.054	0.000	0.000	0.000	0.000
25	A	36	CYS	0	-0.027	0.001	17.181	-0.183	-0.183	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.015	0.009	17.578	0.126	0.126	0.000	0.000	0.000	0.000
27	A	38	ALA	0	0.020	0.013	18.540	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	39	ALA	0	0.028	-0.001	21.019	0.057	0.057	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.887	-0.941	23.658	-0.515	-0.515	0.000	0.000	0.000	0.000
30	A	41	GLY	0	0.011	-0.009	26.124	0.017	0.017	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.030	-0.021	27.536	0.035	0.035	0.000	0.000	0.000	0.000
32	A	43	GLY	0	0.000	0.003	31.112	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	44	ASN	0	-0.028	-0.025	31.644	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.997	1.001	28.640	0.343	0.343	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.040	-0.012	27.256	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	47	CYS	0	-0.015	0.010	21.971	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	48	PHE	0	-0.040	-0.009	23.986	0.043	0.043	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.011	-0.015	21.144	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.815	-0.910	21.653	-0.763	-0.763	0.000	0.000	0.000	0.000
40	A	51	SER	0	-0.014	-0.038	21.841	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	52	THR	0	-0.046	-0.039	18.302	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.100	-0.051	21.015	0.037	0.037	0.000	0.000	0.000	0.000
43	A	54	ASN	0	0.031	0.018	22.204	0.024	0.024	0.000	0.000	0.000	0.000
44	A	55	SER	0	0.055	0.021	20.303	0.024	0.024	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.880	0.932	15.069	1.310	1.310	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.055	-0.044	14.663	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	58	VAL	0	0.047	0.028	16.139	-0.184	-0.184	0.000	0.000	0.000	0.000
48	A	59	PRO	0	0.058	0.053	17.537	0.078	0.078	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.055	-0.021	20.627	0.012	0.012	0.000	0.000	0.000	0.000
50	A	61	ASP	-1	-0.836	-0.922	22.815	-0.660	-0.660	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.004	-0.005	15.490	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	63	SER	0	-0.056	-0.022	17.960	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.004	0.007	19.477	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	65	CYS	0	-0.016	-0.003	17.263	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.047	0.000	14.005	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	67	PHE	0	0.014	-0.008	13.700	0.191	0.191	0.000	0.000	0.000	0.000
57	A	68	VAL	0	0.012	0.001	12.501	-0.253	-0.253	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.063	-0.013	7.850	0.180	0.180	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.763	-0.873	11.970	-0.299	-0.299	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.028	-0.015	14.687	0.187	0.187	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.008	-0.016	12.220	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.010	-0.001	14.298	0.168	0.168	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.036	0.028	17.245	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.128	0.049	19.150	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.839	0.921	22.073	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.001	-0.012	20.934	0.005	0.005	0.000	0.000	0.000	0.000
67	A	78	LEU	0	0.032	0.017	21.246	0.007	0.007	0.000	0.000	0.000	0.000
68	A	79	GLN	0	0.042	0.001	23.029	0.022	0.022	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.935	-0.941	25.980	0.081	0.081	0.000	0.000	0.000	0.000
70	A	81	MET	0	-0.028	-0.021	21.583	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.026	0.021	25.940	0.000	0.000	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.021	0.013	28.856	0.000	0.000	0.000	0.000	0.000	0.000
73	A	84	ASN	0	-0.044	-0.027	29.920	0.003	0.003	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.104	-0.039	29.985	0.001	0.001	0.000	0.000	0.000	0.000
75	A	86	VAL	0	-0.048	-0.005	33.065	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	110	HIS	0	0.049	0.031	8.263	-0.266	-0.266	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.901	0.959	8.556	0.420	0.420	0.000	0.000	0.000	0.000
78	A	112	THR	0	-0.034	-0.030	6.356	0.290	0.290	0.000	0.000	0.000	0.000
79	A	113	LEU	0	0.024	0.027	7.233	0.045	0.045	0.000	0.000	0.000	0.000
80	A	114	LEU	0	-0.057	-0.038	9.147	0.266	0.266	0.000	0.000	0.000	0.000
81	A	115	TYR	0	0.009	0.008	10.580	-0.220	-0.220	0.000	0.000	0.000	0.000
82	A	116	GLY	0	0.069	0.042	14.147	0.169	0.169	0.000	0.000	0.000	0.000
83	A	117	HIS	0	-0.137	-0.075	13.918	0.151	0.151	0.000	0.000	0.000	0.000
84	A	118	ALA	0	0.054	0.029	15.943	-0.122	-0.122	0.000	0.000	0.000	0.000
85	A	119	ILE	0	-0.070	-0.048	12.275	0.036	0.036	0.000	0.000	0.000	0.000
86	A	120	LEU	0	0.014	0.024	15.124	0.022	0.022	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.008	-0.015	13.384	-0.108	-0.108	0.000	0.000	0.000	0.000
88	A	122	ARG	1	0.947	0.995	16.175	0.701	0.701	0.000	0.000	0.000	0.000
89	A	123	HIS	0	0.003	0.002	16.951	-0.077	-0.077	0.000	0.000	0.000	0.000
90	A	124	SER	0	-0.057	-0.046	16.010	0.097	0.097	0.000	0.000	0.000	0.000
91	A	125	TYR	0	-0.036	-0.006	18.761	0.088	0.088	0.000	0.000	0.000	0.000
92	A	126	SER	0	0.002	-0.012	22.183	0.062	0.062	0.000	0.000	0.000	0.000
93	A	127	GLY	0	-0.039	-0.009	21.770	0.052	0.052	0.000	0.000	0.000	0.000
94	A	128	MET	0	-0.068	-0.022	22.802	0.043	0.043	0.000	0.000	0.000	0.000
95	A	129	TYR	0	-0.042	-0.064	19.371	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	130	LEU	0	0.008	0.011	17.928	0.038	0.038	0.000	0.000	0.000	0.000
97	A	131	CYS	0	-0.064	-0.019	21.161	0.026	0.026	0.000	0.000	0.000	0.000
98	A	132	CYS	0	0.012	0.010	23.804	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	133	LEU	0	-0.018	0.000	26.074	0.043	0.043	0.000	0.000	0.000	0.000
100	A	134	SER	0	0.023	-0.002	29.659	0.005	0.005	0.000	0.000	0.000	0.000
101	A	135	THR	0	-0.056	-0.014	32.220	0.029	0.029	0.000	0.000	0.000	0.000
102	A	136	SER	0	-0.041	-0.034	32.648	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	137	ARG	1	0.811	0.921	33.654	0.331	0.331	0.000	0.000	0.000	0.000
104	A	138	SER	0	0.058	0.012	29.851	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	139	SER	0	-0.097	-0.044	31.856	0.025	0.025	0.000	0.000	0.000	0.000
106	A	140	THR	0	-0.027	-0.042	32.428	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	141	ASP	-1	-0.691	-0.841	32.998	-0.314	-0.314	0.000	0.000	0.000	0.000
108	A	142	LYS	1	0.793	0.881	34.939	0.267	0.267	0.000	0.000	0.000	0.000
109	A	143	LEU	0	-0.084	-0.045	35.144	0.016	0.016	0.000	0.000	0.000	0.000
110	A	144	ALA	0	0.049	0.053	30.139	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	145	PHE	0	-0.032	-0.021	29.323	0.025	0.025	0.000	0.000	0.000	0.000
112	A	146	ASP	-1	-0.709	-0.831	29.084	-0.419	-0.419	0.000	0.000	0.000	0.000
113	A	147	VAL	0	0.008	-0.003	22.715	0.008	0.008	0.000	0.000	0.000	0.000
114	A	148	GLY	0	0.046	0.016	25.601	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	149	LEU	0	-0.035	0.011	22.038	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	150	GLN	0	-0.006	-0.034	25.037	0.047	0.047	0.000	0.000	0.000	0.000
117	A	151	GLU	-1	-0.919	-0.954	25.225	-0.300	-0.300	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.844	-0.901	26.237	-0.218	-0.218	0.000	0.000	0.000	0.000
119	A	153	THR	0	0.026	-0.011	22.960	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	154	THR	0	-0.108	-0.042	24.328	0.008	0.008	0.000	0.000	0.000	0.000
121	A	155	GLY	0	0.039	0.015	26.989	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	156	GLU	-1	-0.882	-0.975	25.065	-0.222	-0.222	0.000	0.000	0.000	0.000
123	A	157	ALA	0	0.000	-0.006	24.365	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	158	CYS	0	-0.067	-0.023	21.976	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	159	TRP	0	0.017	0.019	17.467	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	160	TRP	0	0.007	-0.006	17.391	0.016	0.016	0.000	0.000	0.000	0.000
127	A	161	THR	0	-0.001	-0.002	16.992	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	162	ILE	0	-0.012	0.010	11.182	-0.081	-0.081	0.000	0.000	0.000	0.000
129	A	163	HIS	0	0.015	0.003	15.398	0.125	0.125	0.000	0.000	0.000	0.000
130	A	164	PRO	0	0.026	0.014	14.568	-0.202	-0.202	0.000	0.000	0.000	0.000
131	A	165	ALA	0	0.024	0.015	14.727	0.083	0.083	0.000	0.000	0.000	0.000
132	A	166	SER	0	-0.030	-0.029	16.157	0.118	0.118	0.000	0.000	0.000	0.000
133	A	167	LYS	1	0.952	0.984	17.154	0.091	0.091	0.000	0.000	0.000	0.000
134	A	168	GLN	0	-0.035	-0.029	13.944	0.119	0.119	0.000	0.000	0.000	0.000
135	A	169	GLN	0	-0.047	-0.033	10.429	0.175	0.175	0.000	0.000	0.000	0.000
136	A	170	SER	0	0.007	0.009	13.580	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	171	GLU	-1	-0.843	-0.921	15.652	-0.286	-0.286	0.000	0.000	0.000	0.000
138	A	172	GLY	0	-0.035	-0.015	16.027	0.093	0.093	0.000	0.000	0.000	0.000
139	A	173	GLU	-1	-0.949	-0.973	12.306	0.582	0.582	0.000	0.000	0.000	0.000
140	A	174	LYS	1	0.924	0.951	7.969	-3.437	-3.437	0.000	0.000	0.000	0.000
141	A	175	VAL	0	0.050	0.037	7.614	0.055	0.055	0.000	0.000	0.000	0.000
142	A	176	ARG	1	0.929	0.966	4.297	-1.946	-1.768	-0.001	-0.037	-0.140	0.000
143	A	177	VAL	0	0.033	0.001	2.354	-2.487	-0.453	1.217	-1.025	-2.225	-0.005
144	A	178	GLY	0	-0.030	-0.017	4.476	0.170	0.254	-0.001	-0.014	-0.069	0.000
145	A	179	ASP	-1	-0.820	-0.895	7.287	-0.823	-0.823	0.000	0.000	0.000	0.000
146	A	180	ASP	-1	-0.919	-0.958	9.430	-1.934	-1.934	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.066	-0.041	10.057	0.199	0.199	0.000	0.000	0.000	0.000
148	A	182	ILE	0	0.004	0.005	14.273	0.042	0.042	0.000	0.000	0.000	0.000
149	A	183	LEU	0	-0.013	-0.015	14.340	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	184	VAL	0	0.016	0.015	18.267	0.032	0.032	0.000	0.000	0.000	0.000
151	A	185	SER	0	-0.036	-0.009	20.898	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	186	VAL	0	0.034	0.001	21.412	0.038	0.038	0.000	0.000	0.000	0.000
153	A	187	SER	0	-0.007	0.019	24.073	0.033	0.033	0.000	0.000	0.000	0.000
154	A	188	SER	0	-0.054	-0.046	26.982	0.019	0.019	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.895	-0.947	25.585	-0.276	-0.276	0.000	0.000	0.000	0.000
156	A	190	ARG	1	0.763	0.880	26.510	0.333	0.333	0.000	0.000	0.000	0.000
157	A	191	TYR	0	0.011	-0.003	22.209	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	192	LEU	0	0.009	0.018	18.140	0.032	0.032	0.000	0.000	0.000	0.000
159	A	193	HIS	0	-0.081	-0.043	21.511	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	194	LEU	0	-0.004	-0.005	22.588	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	195	SER	0	-0.001	0.002	24.322	0.046	0.046	0.000	0.000	0.000	0.000
162	A	196	TYR	0	0.032	-0.002	28.062	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	197	GLY	0	0.014	0.030	30.648	0.026	0.026	0.000	0.000	0.000	0.000
164	A	198	ASN	0	-0.064	-0.033	33.685	0.013	0.013	0.000	0.000	0.000	0.000
165	A	199	SER	0	0.008	-0.008	34.896	0.001	0.001	0.000	0.000	0.000	0.000
166	A	200	SER	0	-0.031	-0.008	30.352	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	201	TRP	0	0.026	0.013	26.174	0.008	0.008	0.000	0.000	0.000	0.000
168	A	202	HIS	0	-0.007	-0.012	27.102	0.010	0.010	0.000	0.000	0.000	0.000
169	A	203	VAL	0	0.029	0.014	21.947	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	204	ASP	-1	-0.843	-0.930	25.112	-0.477	-0.477	0.000	0.000	0.000	0.000
171	A	205	ALA	0	0.049	0.022	25.045	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	206	ALA	0	-0.008	0.002	26.422	0.058	0.058	0.000	0.000	0.000	0.000
173	A	207	PHE	0	0.025	-0.012	27.550	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	208	GLN	0	-0.028	-0.004	27.664	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	209	GLN	0	0.067	0.038	22.157	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	210	THR	0	-0.028	-0.022	19.900	0.033	0.033	0.000	0.000	0.000	0.000
177	A	211	LEU	0	-0.036	-0.001	16.702	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	212	TRP	0	-0.021	-0.023	14.833	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	213	SER	0	-0.018	-0.015	11.918	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	214	VAL	0	-0.019	-0.005	8.570	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	215	ALA	0	-0.028	-0.015	6.760	-0.920	-0.920	0.000	0.000	0.000	0.000
182	A	216	PRO	0	0.021	0.019	3.949	0.512	0.636	-0.001	-0.013	-0.110	0.000
183	A	217	ILE	0	-0.019	-0.003	7.183	0.197	0.197	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)