FMO DATABASE

FMODB ID: JLLV9

Calculation Name: 4RZA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RZA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NAV1

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	OptAll
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	-2121353.093834
FMO2-HF: Nuclear repulsion	2046470.118177
FMO2-HF: Total energy	-74882.975656
FMO2-MP2: Total energy	-75098.221477

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.
-29.726	-33.319	23.276	-9.227	-10.455	0.035

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 : 0.032 / q_NPA : 0.022

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	0.040	0.042	2.165	-5.237	-4.188	8.786	-4.084	-5.751	-0.003
4	A	4	ARG	1	0.888	0.930	1.896	-22.965	-27.785	14.492	-5.127	-4.544	0.038
5	A	5	THR	0	0.017	-0.005	4.923	-0.700	-0.667	-0.001	-0.009	-0.023	0.000
6	A	6	VAL	0	0.000	0.024	8.283	0.325	0.325	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.899	0.930	7.316	-0.730	-0.730	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.857	-0.925	10.863	0.303	0.303	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.003	0.023	13.278	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.845	0.924	15.000	-0.261	-0.261	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.035	-0.024	16.601	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.014	0.023	17.568	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.020	-0.014	19.296	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.009	0.004	21.085	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.036	-0.017	16.593	0.058	0.058	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.031	0.030	9.505	-0.110	-0.110	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.100	0.052	13.378	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.028	0.001	7.548	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.131	-0.081	9.855	0.113	0.113	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.049	0.042	14.295	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.001	0.018	13.923	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.758	-0.887	14.421	0.604	0.604	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.952	0.971	10.774	-0.400	-0.400	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.028	-0.027	11.481	0.097	0.097	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.014	0.017	13.366	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.877	0.940	9.482	-1.185	-1.185	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.057	-0.023	8.165	0.180	0.180	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.854	0.899	9.432	-0.296	-0.296	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.008	0.009	10.535	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.035	-0.028	5.837	0.146	0.291	-0.001	-0.007	-0.137	0.000
31	A	31	GLU	-1	-0.815	-0.882	7.954	0.298	0.298	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.042	-0.014	9.995	-0.255	-0.255	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.821	0.871	12.003	0.055	0.055	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.040	-0.003	13.934	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.021	-0.015	5.983	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.819	0.894	8.807	-0.318	-0.318	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.830	-0.881	10.464	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.820	-0.892	13.797	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.039	-0.004	11.136	0.038	0.038	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.000	0.004	6.976	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.042	-0.024	9.525	0.037	0.037	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.033	-0.002	11.481	0.040	0.040	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.054	0.018	13.100	0.031	0.031	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.045	0.005	15.364	0.025	0.025	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.899	-0.940	17.723	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.007	0.004	16.822	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.025	-0.019	16.208	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.032	0.014	18.623	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.878	-0.940	21.039	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.791	0.874	17.770	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.005	-0.010	20.582	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.030	-0.011	22.191	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.831	-0.883	22.623	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.066	-0.006	20.726	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.824	0.888	24.405	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.073	-0.042	23.432	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.036	0.036	24.734	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.093	0.029	24.187	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.021	0.018	20.804	0.018	0.018	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.068	-0.032	17.843	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.031	0.017	20.662	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.046	0.023	21.914	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.018	-0.020	22.903	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.017	-0.011	16.562	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.014	-0.003	16.655	0.027	0.027	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.913	0.956	17.506	-0.137	-0.137	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.033	0.018	14.396	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.016	-0.003	17.709	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.036	0.011	17.797	0.040	0.040	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.076	0.038	17.886	0.021	0.021	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.004	0.024	16.155	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.072	-0.036	13.835	0.078	0.078	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.050	0.020	13.653	0.058	0.058	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.009	-0.005	15.711	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	-0.020	10.180	0.025	0.025	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.834	0.920	8.064	-0.078	-0.078	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.028	0.021	12.294	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.038	-0.017	13.984	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.096	-0.052	6.140	0.173	0.173	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.008	-0.029	10.933	0.042	0.042	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.046	-0.009	13.106	-0.062	-0.062	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.043	0.020	16.388	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.850	-0.904	19.071	0.129	0.129	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.881	0.905	22.309	-0.188	-0.188	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.895	-0.956	25.020	0.103	0.103	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.111	0.067	21.895	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.046	-0.020	21.030	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.051	-0.028	24.920	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.901	-0.951	27.494	0.055	0.055	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.052	-0.044	21.183	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.060	-0.025	26.954	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.892	0.944	29.380	-0.104	-0.104	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.002	0.006	30.185	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.821	-0.890	32.170	0.070	0.070	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.878	-0.921	32.855	0.045	0.045	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.017	0.001	28.460	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.895	0.941	29.312	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.006	-0.023	26.032	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.045	0.040	24.801	0.016	0.016	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.800	0.889	25.637	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.062	-0.019	26.653	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.003	0.001	19.191	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.031	0.011	22.704	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.010	0.000	24.477	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.014	0.005	21.399	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.066	0.014	17.345	0.039	0.039	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.025	0.028	21.811	0.021	0.021	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.817	0.898	24.985	-0.219	-0.219	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.066	-0.035	19.282	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.071	-0.059	19.595	0.022	0.022	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.027	0.035	22.376	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.038	-0.047	26.071	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.000	-0.014	29.011	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.022	0.011	32.012	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.794	-0.865	28.864	0.168	0.168	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.023	-0.007	29.285	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.008	0.001	31.372	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.918	0.968	33.418	-0.119	-0.119	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.025	-0.023	30.550	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.011	0.009	28.702	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.846	-0.916	32.775	0.109	0.109	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.045	-0.027	35.600	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.014	0.000	31.856	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.038	-0.054	36.090	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.061	-0.032	38.590	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.756	-0.837	35.251	0.074	0.074	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.014	0.000	37.237	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.729	0.834	34.533	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.899	0.941	35.983	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.028	-0.009	30.239	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.954	0.983	30.268	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.027	0.011	28.380	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.055	-0.038	24.349	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.007	0.004	25.954	0.023	0.023	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.857	0.888	22.510	-0.224	-0.224	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.045	-0.046	26.140	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.003	0.001	26.446	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.889	-0.911	27.386	0.067	0.067	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.063	-0.050	26.677	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.813	-0.882	31.200	0.095	0.095	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.091	-0.063	32.809	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.019	0.038	31.562	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.014	-0.002	35.341	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.011	-0.003	32.229	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.813	-0.927	33.624	0.093	0.093	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.831	-0.908	35.385	0.096	0.096	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.018	-0.004	25.693	0.011	0.011	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.022	-0.017	30.852	0.014	0.014	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.759	-0.839	32.602	0.120	0.120	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.917	-0.962	30.413	0.155	0.155	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.042	-0.028	26.162	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.034	-0.014	29.560	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	HIS	1	0.753	0.858	32.453	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.021	0.025	30.130	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.956	-0.977	28.232	0.191	0.191	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.875	0.926	23.627	-0.214	-0.214	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.114	0.071	24.647	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.073	-0.010	21.840	0.017	0.017	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.807	-0.898	20.722	0.274	0.274	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.024	0.003	18.367	0.027	0.027	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.017	-0.013	20.818	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.009	0.018	22.366	0.031	0.031	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.006	0.021	22.610	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.943	0.959	24.883	-0.235	-0.235	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.067	0.039	27.669	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.011	0.012	28.390	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.994	0.982	30.202	-0.140	-0.140	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.904	0.957	32.783	-0.155	-0.155	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.058	0.013	32.285	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.052	-0.032	27.636	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.032	0.028	27.816	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.911	-0.972	22.135	0.340	0.340	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.815	-0.890	21.696	0.273	0.273	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.024	-0.025	24.514	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.909	-0.938	24.920	0.114	0.114	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.115	-0.071	24.355	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.020	0.006	28.222	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.919	-0.958	31.828	0.118	0.118	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.077	-0.017	33.567	-0.007	-0.007	0.000	0.000	0.000	0.000

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