FMO DATABASE

FMODB ID: 5NJ7Z

Calculation Name: 2ZYZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZYZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q8ZVI1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1949258.324498
FMO2-HF: Nuclear repulsion	1877535.746426
FMO2-HF: Total energy	-71722.578072
FMO2-MP2: Total energy	-71935.123478

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.
-11.855	-6.903	15.851	-4.598	-16.21	-0.042

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 : -0.003 / q_NPA : 0.001

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	GLY	0	-0.023	-0.014	3.879	-2.249	-1.036	-0.012	-0.568	-0.633	0.001
4	B	4	TYR	0	0.008	0.002	6.858	0.508	0.508	0.000	0.000	0.000	0.000
5	B	5	LEU	0	-0.016	-0.006	10.468	-0.094	-0.094	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.833	0.880	12.246	0.138	0.138	0.000	0.000	0.000	0.000
7	B	7	GLY	0	0.032	0.017	16.216	-0.032	-0.032	0.000	0.000	0.000	0.000
8	B	8	LEU	0	-0.049	-0.034	17.652	0.024	0.024	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.041	-0.009	14.643	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.026	0.014	8.245	0.036	0.036	0.000	0.000	0.000	0.000
11	B	11	ILE	0	-0.021	-0.005	11.070	-0.125	-0.125	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.009	0.010	5.351	0.043	0.043	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.788	-0.882	7.249	-0.060	-0.060	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.797	-0.889	3.014	-5.150	-3.470	0.098	-0.881	-0.897	-0.009
15	B	15	VAL	0	0.035	-0.003	5.845	-0.397	-0.397	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.812	-0.870	6.835	-1.025	-1.025	0.000	0.000	0.000	0.000
17	B	17	PHE	0	-0.034	-0.023	2.759	-3.458	-1.638	5.456	-2.248	-5.030	-0.019
18	B	18	ALA	0	0.014	0.010	5.168	0.133	0.162	-0.001	-0.001	-0.028	0.000
19	B	19	ARG	1	0.820	0.893	7.738	0.828	0.828	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.807	0.885	4.932	2.258	2.258	0.000	0.000	0.000	0.000
21	B	21	LEU	0	0.038	0.018	5.095	0.346	0.346	0.000	0.000	0.000	0.000
22	B	22	TYR	0	-0.068	-0.028	8.316	0.256	0.256	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.840	0.896	11.756	0.787	0.787	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.848	-0.903	7.597	-1.141	-1.141	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.075	0.033	10.685	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	26	PHE	0	-0.008	-0.006	13.263	0.066	0.066	0.000	0.000	0.000	0.000
27	B	27	TYR	0	-0.004	0.005	9.975	0.075	0.075	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.043	0.014	11.773	-0.101	-0.101	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.843	0.896	12.910	0.335	0.335	0.000	0.000	0.000	0.000
30	B	30	PHE	0	0.049	0.033	11.412	0.005	0.005	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.002	0.011	15.125	0.071	0.071	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.007	-0.010	17.594	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.016	0.000	18.117	0.020	0.020	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.806	-0.906	20.021	-0.211	-0.211	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.797	0.878	21.557	0.186	0.186	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.014	0.041	17.035	0.005	0.005	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.889	0.933	19.358	0.242	0.242	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.873	0.910	15.025	0.465	0.465	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.862	-0.923	17.459	-0.335	-0.335	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.783	-0.875	19.874	-0.282	-0.282	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.017	0.003	13.234	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.804	-0.890	13.880	-0.718	-0.718	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.883	0.933	16.372	0.343	0.343	0.000	0.000	0.000	0.000
44	B	44	ILE	0	-0.011	0.024	14.898	0.037	0.037	0.000	0.000	0.000	0.000
45	B	45	ASN	0	-0.021	-0.021	14.139	-0.092	-0.092	0.000	0.000	0.000	0.000
46	B	46	ALA	0	0.020	0.021	13.815	0.059	0.059	0.000	0.000	0.000	0.000
47	B	47	PRO	0	0.061	0.028	11.229	-0.100	-0.100	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.071	-0.019	8.961	0.088	0.088	0.000	0.000	0.000	0.000
49	B	49	ILE	0	-0.019	0.003	10.630	-0.084	-0.084	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.005	0.011	7.398	0.010	0.010	0.000	0.000	0.000	0.000
51	B	51	GLY	0	0.015	-0.004	12.019	0.071	0.071	0.000	0.000	0.000	0.000
52	B	52	LEU	0	0.035	0.018	13.142	-0.027	-0.027	0.000	0.000	0.000	0.000
53	B	53	TYR	0	0.017	0.003	13.467	0.030	0.030	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.800	-0.886	11.630	-0.372	-0.372	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.011	-0.002	8.789	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	56	LEU	0	0.029	0.028	8.840	0.174	0.174	0.000	0.000	0.000	0.000
57	B	57	TYR	0	0.003	-0.029	10.778	0.103	0.103	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.032	-0.024	5.855	0.016	0.016	0.000	0.000	0.000	0.000
59	B	59	ALA	0	0.020	0.013	6.397	0.672	0.672	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.858	-0.921	7.428	0.420	0.420	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.799	0.908	7.816	-0.118	-0.118	0.000	0.000	0.000	0.000
62	B	62	GLY	0	-0.008	0.021	5.156	-0.459	-0.459	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.767	0.855	2.767	-1.528	-0.191	1.571	-0.511	-2.397	-0.006
64	B	64	LEU	0	-0.024	-0.026	2.164	-3.030	-4.103	6.132	-1.214	-3.845	-0.010
65	B	65	LYS	1	0.823	0.900	2.738	-1.664	-1.760	2.606	0.858	-3.369	0.001
66	B	66	VAL	0	-0.001	-0.001	4.685	-1.060	-1.018	0.001	-0.033	-0.011	0.000
67	B	67	MET	0	-0.003	0.017	7.562	0.430	0.430	0.000	0.000	0.000	0.000
68	B	68	GLY	0	0.044	0.011	10.113	-0.188	-0.188	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.912	-0.971	13.933	0.098	0.098	0.000	0.000	0.000	0.000
70	B	70	ASP	-1	-0.836	-0.887	16.352	0.346	0.346	0.000	0.000	0.000	0.000
71	B	71	GLY	0	-0.020	-0.006	13.678	0.015	0.015	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.821	0.901	13.154	-0.259	-0.259	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.808	-0.897	7.923	2.142	2.142	0.000	0.000	0.000	0.000
74	B	74	VAL	0	-0.054	-0.041	10.488	-0.132	-0.132	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.031	0.020	10.616	0.096	0.096	0.000	0.000	0.000	0.000
76	B	76	PRO	0	0.019	-0.018	10.092	-0.127	-0.127	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.748	-0.853	12.628	0.128	0.128	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.834	-0.909	14.797	0.452	0.452	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.045	-0.020	10.099	-0.071	-0.071	0.000	0.000	0.000	0.000
80	B	80	ALA	0	0.016	-0.001	14.806	-0.059	-0.059	0.000	0.000	0.000	0.000
81	B	81	ALA	0	-0.015	-0.002	17.455	-0.037	-0.037	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.003	0.000	16.306	-0.026	-0.026	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.026	-0.015	18.592	-0.027	-0.027	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.683	0.770	19.905	-0.164	-0.164	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.893	-0.922	22.538	0.090	0.090	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.836	0.910	21.289	-0.069	-0.069	0.000	0.000	0.000	0.000
87	B	87	MET	0	-0.083	-0.021	18.774	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	88	ARG	1	0.975	0.980	24.204	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	ASN	0	-0.029	-0.035	26.372	-0.012	-0.012	0.000	0.000	0.000	0.000
90	B	90	PHE	0	0.027	0.047	16.695	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	91	ASP	-1	-0.757	-0.860	21.413	0.096	0.096	0.000	0.000	0.000	0.000
92	B	92	GLU	-1	-0.842	-0.925	22.418	0.024	0.024	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.010	0.001	21.283	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.048	-0.062	14.201	-0.042	-0.042	0.000	0.000	0.000	0.000
95	B	95	LYS	1	0.867	0.944	19.088	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	96	ILE	0	0.000	0.000	21.300	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	97	TYR	0	-0.015	-0.010	14.014	-0.023	-0.023	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.870	0.926	14.871	-0.095	-0.095	0.000	0.000	0.000	0.000
99	B	99	TYR	0	0.018	0.015	17.799	-0.015	-0.015	0.000	0.000	0.000	0.000
100	B	100	PHE	0	0.017	-0.007	20.649	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	101	ARG	1	0.809	0.907	13.836	0.292	0.292	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.783	-0.854	15.262	-0.043	-0.043	0.000	0.000	0.000	0.000
103	B	103	LEU	0	-0.051	-0.011	17.265	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	104	GLY	0	-0.002	0.005	17.222	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	105	TYR	0	-0.032	-0.005	18.299	-0.024	-0.024	0.000	0.000	0.000	0.000
106	B	106	VAL	0	-0.009	-0.006	17.113	-0.020	-0.020	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.004	-0.001	17.557	0.029	0.029	0.000	0.000	0.000	0.000
108	B	108	LYS	1	0.768	0.874	14.776	0.369	0.369	0.000	0.000	0.000	0.000
109	B	109	SER	0	0.065	0.024	19.648	0.030	0.030	0.000	0.000	0.000	0.000
110	B	110	GLY	0	0.061	0.045	21.857	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	111	LEU	0	0.053	0.037	24.956	0.005	0.005	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.847	0.917	25.690	0.134	0.134	0.000	0.000	0.000	0.000
113	B	113	PHE	0	-0.008	-0.012	25.448	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	114	GLY	0	0.017	0.019	30.033	0.005	0.005	0.000	0.000	0.000	0.000
115	B	115	ALA	0	-0.037	-0.020	28.477	0.007	0.007	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.012	0.007	24.165	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	117	PHE	0	-0.017	-0.030	20.165	-0.010	-0.010	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.045	-0.014	23.080	0.001	0.001	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.022	0.010	22.327	-0.016	-0.016	0.000	0.000	0.000	0.000
120	B	120	TYR	0	-0.017	-0.021	21.672	0.008	0.008	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.843	-0.916	21.936	-0.154	-0.154	0.000	0.000	0.000	0.000
122	B	122	LYS	1	0.823	0.902	21.588	0.170	0.170	0.000	0.000	0.000	0.000
123	B	123	GLY	0	0.055	0.017	20.100	-0.035	-0.035	0.000	0.000	0.000	0.000
124	B	124	PRO	0	-0.056	-0.027	20.040	0.020	0.020	0.000	0.000	0.000	0.000
125	B	125	GLY	0	0.009	0.009	22.509	0.024	0.024	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.047	-0.011	22.493	-0.023	-0.023	0.000	0.000	0.000	0.000
127	B	127	ASP	-1	-0.839	-0.934	24.665	-0.166	-0.166	0.000	0.000	0.000	0.000
128	B	128	HIS	0	-0.057	-0.011	26.766	-0.010	-0.010	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.051	-0.007	26.671	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	130	PRO	0	-0.064	0.000	26.467	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	MET	0	0.001	0.011	27.072	0.012	0.012	0.000	0.000	0.000	0.000
132	B	132	VAL	0	-0.013	-0.014	27.141	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	133	VAL	0	0.004	0.003	25.771	0.008	0.008	0.000	0.000	0.000	0.000
134	B	134	VAL	0	-0.013	-0.015	27.735	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	135	PHE	0	0.033	0.011	27.519	0.001	0.001	0.000	0.000	0.000	0.000
136	B	136	LEU	0	-0.007	-0.002	29.754	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.860	-0.923	31.177	-0.014	-0.014	0.000	0.000	0.000	0.000
138	B	138	PRO	0	0.027	0.003	30.491	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	139	ASP	-1	-0.812	-0.859	33.542	0.014	0.014	0.000	0.000	0.000	0.000
140	B	140	LYS	1	0.795	0.925	35.560	0.018	0.018	0.000	0.000	0.000	0.000
141	B	141	GLY	0	0.056	0.031	37.536	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	142	ILE	0	-0.024	-0.017	37.581	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	SER	0	0.015	-0.011	40.562	0.001	0.001	0.000	0.000	0.000	0.000
144	B	144	ALA	0	0.068	0.013	42.182	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.027	0.006	42.761	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.787	-0.870	38.163	-0.027	-0.027	0.000	0.000	0.000	0.000
147	B	147	ILE	0	0.018	0.023	38.429	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	148	THR	0	-0.036	-0.022	39.717	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.886	0.948	36.021	0.032	0.032	0.000	0.000	0.000	0.000
150	B	150	GLY	0	0.053	0.019	35.488	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	151	GLY	0	-0.006	-0.006	35.938	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.869	0.928	38.420	0.054	0.054	0.000	0.000	0.000	0.000
153	B	153	LEU	0	-0.009	0.002	32.672	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	154	SER	0	-0.044	-0.021	33.672	-0.008	-0.008	0.000	0.000	0.000	0.000
155	B	155	HIS	0	-0.022	-0.023	31.611	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	156	SER	0	0.016	0.016	34.686	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.062	0.024	36.894	0.004	0.004	0.000	0.000	0.000	0.000
158	B	158	ARG	1	0.929	0.958	37.977	0.079	0.079	0.000	0.000	0.000	0.000
159	B	159	LYS	1	0.894	0.958	38.451	0.054	0.054	0.000	0.000	0.000	0.000
160	B	160	THR	0	0.034	0.021	34.876	0.003	0.003	0.000	0.000	0.000	0.000
161	B	161	TRP	0	-0.013	0.024	32.733	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	162	THR	0	0.016	0.005	29.246	0.002	0.002	0.000	0.000	0.000	0.000
163	B	163	LEU	0	-0.023	0.002	31.086	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	164	ALA	0	0.027	0.005	27.173	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	THR	0	-0.015	-0.028	29.297	0.004	0.004	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.006	-0.009	25.946	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	LEU	0	0.018	0.024	29.288	0.003	0.003	0.000	0.000	0.000	0.000
168	B	168	ARG	1	0.793	0.843	31.520	-0.017	-0.017	0.000	0.000	0.000	0.000
169	B	169	GLN	0	-0.017	0.000	32.700	0.002	0.002	0.000	0.000	0.000	0.000
170	B	170	THR	0	0.036	0.011	31.989	0.004	0.004	0.000	0.000	0.000	0.000
171	B	171	GLY	0	-0.033	0.000	28.160	0.003	0.003	0.000	0.000	0.000	0.000
172	B	172	GLU	-1	-0.860	-0.935	27.040	-0.007	-0.007	0.000	0.000	0.000	0.000
173	B	173	VAL	0	-0.028	-0.013	24.063	0.001	0.001	0.000	0.000	0.000	0.000
174	B	174	VAL	0	0.002	0.012	27.505	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	175	LEU	0	-0.005	-0.005	26.476	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	176	LEU	0	0.010	0.004	30.695	0.002	0.002	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.014	0.019	33.608	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	178	PHE	0	0.015	0.004	34.673	0.005	0.005	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.048	-0.004	37.013	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	180	TRP	0	-0.032	-0.021	39.726	0.003	0.003	0.000	0.000	0.000	0.000
181	B	181	ALA	0	0.062	0.025	43.211	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.884	0.957	45.832	0.051	0.051	0.000	0.000	0.000	0.000
183	B	183	LEU	0	0.038	0.026	48.663	0.000	0.000	0.000	0.000	0.000	0.000

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