FMO DATABASE

FMODB ID: G5361

Calculation Name: 4RZ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RZ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NAV1

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2102779.373421
FMO2-HF: Nuclear repulsion	2027897.735033
FMO2-HF: Total energy	-74881.638388
FMO2-MP2: Total energy	-75096.925681

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.
-27.206	-27.557	23.395	-8.369	-14.671	0.009

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 : 0.000 / q_NPA : 0.017

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	ASN	0	0.022	0.022	2.190	-4.248	-2.255	5.697	-2.723	-4.966	-0.007
4	A	4	ARG	1	0.894	0.926	1.943	-24.510	-28.438	16.961	-5.313	-7.719	0.022
5	A	5	THR	0	0.033	-0.004	3.345	0.365	0.418	0.055	0.158	-0.265	0.000
6	A	6	VAL	0	0.015	0.032	6.996	0.135	0.135	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.944	0.956	9.508	-0.355	-0.355	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.934	-0.963	11.267	0.141	0.141	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.004	0.029	11.598	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.031	-0.022	13.639	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.063	-0.031	14.001	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.033	0.016	14.764	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.012	-0.001	15.886	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.005	0.005	17.578	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.030	-0.013	12.577	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.041	0.044	6.266	0.151	0.151	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.141	0.069	10.558	-0.081	-0.081	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.023	-0.003	4.979	0.144	0.144	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.142	-0.084	5.697	-0.272	-0.272	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.044	0.039	9.826	0.024	0.024	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.022	0.030	10.071	0.045	0.045	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.779	-0.894	9.856	-0.915	-0.915	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.965	0.983	6.093	1.105	1.105	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.065	-0.044	7.367	-0.168	-0.168	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.039	0.019	9.621	0.058	0.058	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.913	0.955	4.780	1.741	1.828	-0.001	0.000	-0.086	0.000
27	A	27	THR	0	-0.049	-0.019	4.954	0.179	0.179	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.879	0.938	6.143	0.656	0.656	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.010	0.005	8.803	0.113	0.113	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.054	-0.038	2.751	-0.927	0.517	0.683	-0.491	-1.635	-0.006
31	A	31	GLU	-1	-0.865	-0.910	7.128	-0.225	-0.225	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.015	-0.015	9.336	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.843	0.883	12.450	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.098	0.041	15.084	0.020	0.020	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.012	-0.012	7.068	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.814	0.886	10.322	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.832	-0.900	12.343	0.062	0.062	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.869	-0.931	15.618	0.052	0.052	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.062	-0.012	12.275	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.047	-0.012	11.556	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.008	-0.014	11.367	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.049	-0.012	12.926	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.066	0.035	13.535	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.035	0.009	16.130	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.889	-0.957	17.939	0.049	0.049	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.002	0.007	18.685	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.042	-0.024	16.606	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.042	0.012	19.218	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.856	-0.927	22.215	0.035	0.035	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.766	0.877	18.677	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.024	-0.026	21.402	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.040	-0.010	22.546	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.874	-0.908	22.970	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.088	-0.032	20.216	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.927	0.946	24.274	0.019	0.019	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.067	-0.052	22.292	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.039	0.037	23.382	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.050	0.011	21.825	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.056	0.038	18.212	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.067	-0.038	14.662	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.029	0.012	17.757	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.030	0.020	19.495	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.008	0.006	20.354	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.001	-0.001	17.224	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.042	-0.019	13.355	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.942	0.972	14.720	0.105	0.105	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.030	0.016	12.346	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.012	-0.015	15.361	0.031	0.031	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.040	0.013	16.652	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.061	0.042	17.463	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.013	0.033	13.994	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.078	-0.039	12.936	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.046	0.020	13.110	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.032	0.010	15.188	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.049	-0.025	7.482	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.852	0.925	8.788	-0.309	-0.309	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.028	0.019	11.692	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.024	-0.007	11.579	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.084	-0.037	5.854	0.101	0.101	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.008	-0.028	9.510	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.038	0.003	12.071	0.037	0.037	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.007	0.007	14.858	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.835	-0.907	17.961	0.023	0.023	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.827	0.882	21.178	0.026	0.026	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.896	-0.959	23.528	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.109	0.070	20.853	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.034	-0.013	19.506	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.056	-0.039	23.553	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.895	-0.947	26.526	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.040	-0.040	20.872	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.062	-0.026	25.746	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.921	0.943	28.396	0.025	0.025	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.009	0.013	29.343	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.934	-0.972	31.254	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.903	-0.920	31.960	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.023	-0.028	28.720	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.930	0.965	29.487	0.027	0.027	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.007	-0.005	25.441	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.060	0.051	24.748	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.899	0.952	25.201	0.023	0.023	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.048	-0.014	25.532	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.005	0.003	18.698	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.037	0.010	21.648	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.004	0.001	23.416	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.043	0.011	18.709	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.049	0.008	15.472	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.020	0.015	19.965	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.834	0.917	22.688	0.122	0.122	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.058	-0.029	16.181	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.062	-0.056	16.794	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.025	0.029	19.462	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.038	-0.038	23.100	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.057	0.014	25.658	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.056	0.029	28.166	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.801	-0.879	26.650	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.042	-0.013	25.746	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.039	-0.009	28.014	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.947	0.983	31.466	0.027	0.027	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.071	-0.053	28.638	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.006	0.008	26.399	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.750	-0.838	30.605	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.043	-0.018	33.369	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.009	-0.007	30.021	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.004	-0.026	34.042	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.090	-0.046	36.132	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.789	-0.851	34.355	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.050	0.020	35.945	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.743	0.850	33.931	0.027	0.027	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.996	1.000	34.919	0.031	0.031	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.039	-0.025	28.685	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.852	0.953	28.198	0.046	0.046	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.058	0.023	26.508	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.084	-0.046	22.808	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.022	0.002	24.054	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.921	0.961	19.601	0.194	0.194	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.000	-0.024	22.904	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.052	-0.032	24.212	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.885	-0.926	25.081	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.042	-0.042	25.658	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.830	-0.891	29.423	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.085	-0.063	30.918	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.019	0.038	28.927	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.018	-0.005	33.284	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.052	-0.038	31.200	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.833	-0.928	31.592	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.820	-0.903	32.781	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.013	-0.016	23.241	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.025	-0.023	28.189	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.805	-0.878	29.797	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.934	-0.960	27.105	-0.106	-0.106	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.088	-0.046	23.556	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.038	-0.017	26.490	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.091	-0.039	29.151	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.010	0.002	26.619	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.959	-0.978	24.255	-0.149	-0.149	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.885	0.934	19.307	0.216	0.216	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.103	0.063	21.124	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.041	-0.011	19.286	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.893	-0.956	17.508	-0.219	-0.219	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.033	-0.014	15.178	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.043	-0.025	17.076	0.027	0.027	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.018	0.020	18.227	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.011	0.003	18.310	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.947	0.966	20.897	0.140	0.140	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.028	0.034	24.320	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.001	0.012	26.974	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.974	0.985	30.265	0.087	0.087	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.805	0.844	33.369	0.044	0.044	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.063	0.024	35.391	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.006	0.005	34.838	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.029	-0.020	31.513	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.874	-0.924	35.834	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.941	-0.975	39.333	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.080	-0.028	36.761	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.950	-0.971	38.453	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.077	-0.044	33.620	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.070	-0.041	33.845	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.910	-0.945	37.679	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.009	0.014	40.558	-0.001	-0.001	0.000	0.000	0.000	0.000

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