FMO DATABASE

FMODB ID: 14JJZ

Calculation Name: 4DQZ-B-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DQZ

Chain ID: B

ChEMBL ID:

UniProt ID: A3DJ37

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	178
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1870730.968369
FMO2-HF: Nuclear repulsion	1801602.931564
FMO2-HF: Total energy	-69128.036805
FMO2-MP2: Total energy	-69328.601533

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(B:1:MET )

Summations of interaction energy for fragment #1(B: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.
-23.954	-11.748	17.311	-10.308	-19.21	-0.045

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / 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	B	3	LEU	0	0.016	0.021	3.796	-0.161	2.135	-0.015	-1.115	-1.167	0.002
4	B	4	THR	0	-0.027	-0.023	5.522	-0.297	-0.297	0.000	0.000	0.000	0.000
5	B	5	ILE	0	-0.016	-0.009	9.238	0.227	0.227	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.027	-0.021	12.280	-0.093	-0.093	0.000	0.000	0.000	0.000
7	B	7	TYR	0	-0.015	-0.012	15.725	0.054	0.054	0.000	0.000	0.000	0.000
8	B	8	THR	0	0.008	-0.022	19.162	-0.030	-0.030	0.000	0.000	0.000	0.000
9	B	9	GLN	0	-0.002	0.018	22.527	-0.013	-0.013	0.000	0.000	0.000	0.000
10	B	10	PRO	0	0.036	0.000	25.324	0.004	0.004	0.000	0.000	0.000	0.000
11	B	11	PRO	0	-0.044	0.033	27.186	0.000	0.000	0.000	0.000	0.000	0.000
12	B	12	ALA	0	0.075	0.033	21.986	0.010	0.010	0.000	0.000	0.000	0.000
13	B	13	THR	0	-0.015	-0.026	21.763	0.006	0.006	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.867	-0.951	22.727	0.061	0.061	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.041	-0.022	15.429	0.025	0.025	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.015	0.001	18.821	0.022	0.022	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.038	-0.025	20.139	0.013	0.013	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.002	0.000	19.605	0.025	0.025	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.031	-0.017	13.811	0.054	0.054	0.000	0.000	0.000	0.000
20	B	20	HIS	0	-0.073	-0.027	17.169	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	21	LYS	1	0.873	0.949	15.092	-0.182	-0.182	0.000	0.000	0.000	0.000
22	B	22	ASN	0	0.010	0.007	18.397	-0.029	-0.029	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.091	0.034	18.762	-0.025	-0.025	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.041	-0.020	19.653	-0.038	-0.038	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.867	0.924	20.133	0.055	0.055	0.000	0.000	0.000	0.000
26	B	26	PRO	0	0.045	0.037	15.436	0.017	0.017	0.000	0.000	0.000	0.000
27	B	27	GLN	0	-0.012	0.001	14.559	0.045	0.045	0.000	0.000	0.000	0.000
28	B	28	THR	0	0.010	-0.001	11.527	-0.110	-0.110	0.000	0.000	0.000	0.000
29	B	29	PHE	0	-0.069	-0.037	11.899	0.105	0.105	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.848	-0.920	11.631	-0.122	-0.122	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.065	-0.048	8.937	0.097	0.097	0.000	0.000	0.000	0.000
32	B	32	ASN	0	0.006	-0.004	12.754	-0.145	-0.145	0.000	0.000	0.000	0.000
33	B	33	HIS	0	-0.005	-0.011	11.728	0.186	0.186	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.133	0.074	8.883	0.081	0.081	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.889	0.948	8.320	0.398	0.398	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.030	0.022	7.016	-0.115	-0.115	0.000	0.000	0.000	0.000
37	B	37	HIS	0	-0.026	-0.009	7.503	0.144	0.144	0.000	0.000	0.000	0.000
38	B	38	ILE	0	0.000	0.002	8.894	-0.136	-0.136	0.000	0.000	0.000	0.000
39	B	39	PHE	0	0.001	-0.013	10.460	0.067	0.067	0.000	0.000	0.000	0.000
40	B	40	TYR	0	0.046	0.013	13.351	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	41	PRO	0	-0.046	-0.004	13.282	0.018	0.018	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.831	-0.912	16.367	-0.171	-0.171	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.001	-0.009	18.726	0.029	0.029	0.000	0.000	0.000	0.000
44	B	44	THR	0	0.022	0.016	21.323	0.014	0.014	0.000	0.000	0.000	0.000
45	B	45	SER	0	0.041	-0.007	24.058	0.013	0.013	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.887	-0.932	25.815	-0.026	-0.026	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.875	0.928	18.566	0.147	0.147	0.000	0.000	0.000	0.000
48	B	48	CYS	0	-0.086	-0.012	19.191	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.044	0.017	13.463	0.043	0.043	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.030	0.007	11.197	-0.053	-0.053	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.007	-0.016	9.455	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.018	-0.020	6.441	0.165	0.165	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.009	-0.001	4.703	-0.499	-0.446	0.000	-0.028	-0.024	0.000
54	B	54	LEU	0	-0.048	-0.029	2.042	-0.072	1.863	2.228	-1.501	-2.663	0.005
55	B	55	ASP	-1	-0.915	-0.955	2.930	-4.885	-3.237	0.161	-0.923	-0.887	-0.010
56	B	56	ILE	0	-0.036	-0.024	4.486	0.566	0.783	0.001	-0.022	-0.196	0.000
57	B	57	ASP	-1	-0.873	-0.932	7.086	-0.237	-0.237	0.000	0.000	0.000	0.000
58	B	58	NME	0	-0.066	-0.026	10.810	0.047	0.047	0.000	0.000	0.000	0.000
59	B	86	ACE	0	0.104	0.047	3.192	-0.295	-0.125	0.031	-0.064	-0.138	0.000
60	B	87	SER	0	-0.048	-0.041	4.058	-0.255	-0.158	0.001	-0.010	-0.087	0.000
61	B	88	PHE	0	0.031	0.025	4.871	0.135	0.135	0.000	0.000	0.000	0.000
62	B	89	MET	0	0.089	0.040	2.074	-1.727	-2.990	6.147	-1.227	-3.658	0.010
63	B	90	SER	0	-0.003	0.002	4.866	-1.221	-1.127	0.001	-0.043	-0.051	0.000
64	B	91	VAL	0	-0.020	-0.009	8.029	-0.599	-0.599	0.000	0.000	0.000	0.000
65	B	92	ALA	0	0.023	0.013	6.690	-0.426	-0.426	0.000	0.000	0.000	0.000
66	B	93	ILE	0	0.017	-0.003	6.558	-0.450	-0.450	0.000	0.000	0.000	0.000
67	B	94	SER	0	-0.060	-0.023	9.534	-0.372	-0.372	0.000	0.000	0.000	0.000
68	B	95	ARG	1	0.890	0.955	12.074	-0.520	-0.520	0.000	0.000	0.000	0.000
69	B	96	VAL	0	-0.085	-0.036	10.732	-0.167	-0.167	0.000	0.000	0.000	0.000
70	B	97	PHE	0	0.029	-0.004	9.462	-0.135	-0.135	0.000	0.000	0.000	0.000
71	B	98	GLY	0	0.073	0.040	14.086	0.023	0.023	0.000	0.000	0.000	0.000
72	B	99	THR	0	-0.013	-0.018	16.673	0.001	0.001	0.000	0.000	0.000	0.000
73	B	100	ALA	0	0.098	0.106	16.191	-0.010	-0.010	0.000	0.000	0.000	0.000
74	B	101	MET	0	-0.032	-0.009	13.255	0.015	0.015	0.000	0.000	0.000	0.000
75	B	102	SER	0	-0.135	-0.104	17.367	-0.035	-0.035	0.000	0.000	0.000	0.000
76	B	103	GLY	0	0.037	0.009	20.516	-0.024	-0.024	0.000	0.000	0.000	0.000
77	B	104	LYS	1	0.879	0.949	22.115	-0.275	-0.275	0.000	0.000	0.000	0.000
78	B	105	CYS	0	0.041	0.018	22.650	0.004	0.004	0.000	0.000	0.000	0.000
79	B	106	LYS	1	0.927	0.967	24.704	-0.118	-0.118	0.000	0.000	0.000	0.000
80	B	107	GLU	-1	-0.903	-0.962	25.775	0.097	0.097	0.000	0.000	0.000	0.000
81	B	108	LYS	1	0.945	0.970	25.745	-0.076	-0.076	0.000	0.000	0.000	0.000
82	B	109	PRO	0	-0.007	0.015	26.660	0.016	0.016	0.000	0.000	0.000	0.000
83	B	110	GLU	-1	-0.825	-0.938	27.875	0.123	0.123	0.000	0.000	0.000	0.000
84	B	111	LEU	0	-0.006	-0.004	24.246	0.010	0.010	0.000	0.000	0.000	0.000
85	B	112	ALA	0	-0.005	0.006	22.840	0.021	0.021	0.000	0.000	0.000	0.000
86	B	113	ALA	0	-0.059	-0.017	23.649	0.031	0.031	0.000	0.000	0.000	0.000
87	B	114	ILE	0	-0.018	0.006	25.583	0.007	0.007	0.000	0.000	0.000	0.000
88	B	115	LYS	1	0.895	0.946	23.076	-0.168	-0.168	0.000	0.000	0.000	0.000
89	B	116	LEU	0	-0.012	-0.007	20.891	-0.028	-0.028	0.000	0.000	0.000	0.000
90	B	117	PRO	0	0.042	0.021	21.121	0.026	0.026	0.000	0.000	0.000	0.000
91	B	118	LEU	0	-0.056	-0.024	16.280	-0.017	-0.017	0.000	0.000	0.000	0.000
92	B	119	LYS	1	0.998	0.998	15.260	0.001	0.001	0.000	0.000	0.000	0.000
93	B	120	ALA	0	-0.007	0.000	10.372	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	121	LYS	1	0.936	0.970	8.590	0.511	0.511	0.000	0.000	0.000	0.000
95	B	122	ILE	0	0.044	0.021	3.693	-0.487	0.059	0.276	-0.143	-0.679	0.000
96	B	123	MET	0	-0.028	-0.015	4.293	-0.366	0.029	0.000	-0.087	-0.307	0.000
97	B	124	MET	0	-0.002	-0.002	2.232	-4.777	-3.835	4.868	-2.442	-3.369	-0.028
98	B	125	LEU	0	0.031	0.018	2.503	-5.760	-2.148	2.564	-2.323	-3.853	-0.023
99	B	126	PRO	0	-0.018	0.002	2.643	-0.241	0.120	0.781	-0.084	-1.058	-0.001
100	B	127	CYS	0	0.034	0.029	5.420	0.240	0.240	0.000	0.000	0.000	0.000
101	B	128	LYS	1	0.974	0.968	8.064	0.039	0.039	0.000	0.000	0.000	0.000
102	B	129	GLY	0	0.013	0.009	11.318	-0.019	-0.019	0.000	0.000	0.000	0.000
103	B	130	GLY	0	0.097	0.020	12.185	0.014	0.014	0.000	0.000	0.000	0.000
104	B	131	GLU	-1	-0.882	-0.962	12.242	0.056	0.056	0.000	0.000	0.000	0.000
105	B	132	GLU	-1	-0.895	-0.952	13.756	0.158	0.158	0.000	0.000	0.000	0.000
106	B	133	ILE	0	-0.052	-0.025	11.616	0.032	0.032	0.000	0.000	0.000	0.000
107	B	134	ILE	0	0.010	-0.002	9.490	0.093	0.093	0.000	0.000	0.000	0.000
108	B	135	TYR	0	0.025	0.007	12.254	0.081	0.081	0.000	0.000	0.000	0.000
109	B	136	ARG	1	0.861	0.910	15.749	-0.229	-0.229	0.000	0.000	0.000	0.000
110	B	137	LEU	0	-0.029	-0.009	10.935	0.012	0.012	0.000	0.000	0.000	0.000
111	B	138	PHE	0	-0.011	-0.012	8.931	0.064	0.064	0.000	0.000	0.000	0.000
112	B	139	GLU	-1	-0.851	-0.928	14.860	0.180	0.180	0.000	0.000	0.000	0.000
113	B	140	PRO	0	-0.055	-0.020	17.720	-0.023	-0.023	0.000	0.000	0.000	0.000
114	B	141	LEU	0	-0.076	-0.031	15.398	-0.008	-0.008	0.000	0.000	0.000	0.000
115	B	142	GLY	0	-0.029	-0.007	18.994	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	143	TYR	0	-0.118	-0.072	15.020	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	144	LYS	1	0.994	0.996	17.999	-0.081	-0.081	0.000	0.000	0.000	0.000
118	B	145	VAL	0	-0.024	-0.031	13.612	0.029	0.029	0.000	0.000	0.000	0.000
119	B	146	ASP	-1	-0.970	-0.974	14.409	-0.091	-0.091	0.000	0.000	0.000	0.000
120	B	147	VAL	0	-0.004	0.003	11.412	0.057	0.057	0.000	0.000	0.000	0.000
121	B	148	GLU	-1	-0.873	-0.923	11.363	-0.504	-0.504	0.000	0.000	0.000	0.000
122	B	149	GLY	0	0.003	-0.011	10.613	-0.051	-0.051	0.000	0.000	0.000	0.000
123	B	150	TYR	0	-0.028	-0.040	6.992	-0.203	-0.203	0.000	0.000	0.000	0.000
124	B	151	NME	0	-0.075	0.049	10.419	-0.023	-0.023	0.000	0.000	0.000	0.000
125	B	162	ACE	0	0.001	-0.011	11.827	0.006	0.006	0.000	0.000	0.000	0.000
126	B	163	ARG	0	0.064	0.047	10.245	0.044	0.044	0.000	0.000	0.000	0.000
127	B	164	TYR	0	-0.095	-0.041	4.767	-0.078	0.054	0.000	-0.007	-0.124	0.000
128	B	165	TYR	0	-0.069	-0.111	6.517	0.126	0.126	0.000	0.000	0.000	0.000
129	B	166	THR	0	-0.022	0.002	5.978	-0.332	-0.332	0.000	0.000	0.000	0.000
130	B	167	VAL	0	0.041	0.042	7.494	0.065	0.065	0.000	0.000	0.000	0.000
131	B	168	SER	0	-0.032	-0.020	9.201	0.012	0.012	0.000	0.000	0.000	0.000
132	B	169	LEU	0	-0.009	0.008	10.491	0.031	0.031	0.000	0.000	0.000	0.000
133	B	170	GLU	-1	-0.937	-0.983	13.995	0.033	0.033	0.000	0.000	0.000	0.000
134	B	171	GLY	0	0.050	0.025	17.307	0.007	0.007	0.000	0.000	0.000	0.000
135	B	172	GLU	-1	-0.941	-0.967	19.600	0.133	0.133	0.000	0.000	0.000	0.000
136	B	173	VAL	0	0.014	0.017	16.976	0.002	0.002	0.000	0.000	0.000	0.000
137	B	174	ARG	1	0.878	0.918	20.411	-0.342	-0.342	0.000	0.000	0.000	0.000
138	B	175	VAL	0	0.065	0.022	16.258	0.050	0.050	0.000	0.000	0.000	0.000
139	B	176	ARG	1	0.884	0.942	16.072	-0.239	-0.239	0.000	0.000	0.000	0.000
140	B	177	ASP	-1	-0.805	-0.889	16.500	0.489	0.489	0.000	0.000	0.000	0.000
141	B	178	LEU	0	0.022	0.036	12.458	0.074	0.074	0.000	0.000	0.000	0.000
142	B	179	LEU	0	-0.031	-0.032	11.449	0.188	0.188	0.000	0.000	0.000	0.000
143	B	180	ASN	0	0.036	0.016	11.558	0.307	0.307	0.000	0.000	0.000	0.000
144	B	181	HIS	0	0.099	0.076	12.763	0.134	0.134	0.000	0.000	0.000	0.000
145	B	182	ILE	0	0.019	0.021	6.659	0.144	0.144	0.000	0.000	0.000	0.000
146	B	183	TYR	0	-0.060	-0.030	7.988	0.424	0.424	0.000	0.000	0.000	0.000
147	B	184	VAL	0	0.004	0.001	9.660	0.079	0.079	0.000	0.000	0.000	0.000
148	B	185	LEU	0	0.020	0.006	9.920	-0.022	-0.022	0.000	0.000	0.000	0.000
149	B	186	ILE	0	-0.007	0.005	3.426	-0.709	0.058	0.266	-0.219	-0.815	0.000
150	B	187	PRO	0	-0.060	-0.043	5.566	-0.487	-0.487	0.000	0.000	0.000	0.000
151	B	188	VAL	0	0.014	0.022	7.162	-0.272	-0.272	0.000	0.000	0.000	0.000
152	B	189	LEU	0	-0.029	-0.005	6.327	-0.141	-0.141	0.000	0.000	0.000	0.000
153	B	190	ASP	-1	-0.911	-0.948	4.153	-0.813	-0.609	0.001	-0.070	-0.134	0.000
154	B	191	NME	0	-0.078	-0.047	7.006	-0.085	-0.085	0.000	0.000	0.000	0.000
155	B	201	ACE	0	-0.010	-0.018	17.500	0.003	0.003	0.000	0.000	0.000	0.000
156	B	202	ILE	0	0.026	0.008	18.326	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	203	ASP	-1	-0.781	-0.897	19.727	0.432	0.432	0.000	0.000	0.000	0.000
158	B	204	LYS	1	0.905	0.964	12.140	-0.972	-0.972	0.000	0.000	0.000	0.000
159	B	205	LEU	0	0.044	0.029	15.768	0.036	0.036	0.000	0.000	0.000	0.000
160	B	206	PHE	0	-0.030	-0.004	17.409	-0.025	-0.025	0.000	0.000	0.000	0.000
161	B	207	GLN	0	-0.031	-0.030	19.115	0.028	0.028	0.000	0.000	0.000	0.000
162	B	208	HIS	1	0.836	0.908	15.425	-0.746	-0.746	0.000	0.000	0.000	0.000
163	B	209	GLY	0	0.073	0.049	16.982	0.045	0.045	0.000	0.000	0.000	0.000
164	B	210	GLU	-1	-0.973	-0.993	18.627	0.318	0.318	0.000	0.000	0.000	0.000
165	B	211	GLY	0	-0.028	-0.011	21.209	0.007	0.007	0.000	0.000	0.000	0.000
166	B	212	TRP	0	-0.007	-0.023	14.941	0.009	0.009	0.000	0.000	0.000	0.000
167	B	213	LEU	0	0.002	0.025	17.924	-0.014	-0.014	0.000	0.000	0.000	0.000
168	B	214	VAL	0	-0.023	-0.022	20.425	-0.019	-0.019	0.000	0.000	0.000	0.000
169	B	215	ASP	-1	-0.913	-0.968	23.945	0.239	0.239	0.000	0.000	0.000	0.000
170	B	216	HIS	0	-0.004	0.002	16.612	-0.034	-0.034	0.000	0.000	0.000	0.000
171	B	217	PRO	0	0.011	0.002	20.806	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	218	GLU	-1	-0.785	-0.874	17.375	0.273	0.273	0.000	0.000	0.000	0.000
173	B	219	LYS	1	0.845	0.921	18.188	-0.253	-0.253	0.000	0.000	0.000	0.000
174	B	220	GLU	-1	-0.972	-0.976	19.558	0.295	0.295	0.000	0.000	0.000	0.000
175	B	221	LEU	0	-0.020	0.006	14.656	0.000	0.000	0.000	0.000	0.000	0.000
176	B	222	ILE	0	-0.062	-0.034	14.156	0.044	0.044	0.000	0.000	0.000	0.000
177	B	223	THR	0	-0.048	-0.047	15.476	0.051	0.051	0.000	0.000	0.000	0.000
178	B	224	NME	0	-0.018	0.010	17.315	-0.019	-0.019	0.000	0.000	0.000	0.000

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