FMO DATABASE

FMODB ID: 5JMRZ

Calculation Name: 3VX8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VX8

Chain ID: B

ChEMBL ID:

UniProt ID: Q0WWQ1

Base Structure: X-ray

Registration Date: 2023-09-24

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	-2030421.686424
FMO2-HF: Nuclear repulsion	1957035.946907
FMO2-HF: Total energy	-73385.739516
FMO2-MP2: Total energy	-73596.592508

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:23:PRO)

Summations of interaction energy for fragment #1(B:23:PRO)

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.
-16.105	-12.084	14.069	-8.377	-9.715	-0.056

Interaction energy analysis for fragmet #1(B:23:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.002

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	25	MET	0	0.013	0.018	3.418	-2.030	0.620	0.024	-1.215	-1.458	0.004
4	B	26	ALA	0	0.006	-0.004	2.176	-1.001	0.080	2.358	-1.131	-2.308	0.000
5	B	27	PHE	0	0.008	-0.001	3.780	0.144	0.816	0.006	-0.226	-0.452	0.001
6	B	28	LYS	1	0.879	0.909	5.441	1.370	1.370	0.000	0.000	0.000	0.000
7	B	29	GLU	-1	-0.834	-0.910	6.486	0.024	0.024	0.000	0.000	0.000	0.000
8	B	30	LYS	1	0.803	0.901	5.608	0.492	0.492	0.000	0.000	0.000	0.000
9	B	31	GLY	0	0.017	0.037	8.189	0.122	0.122	0.000	0.000	0.000	0.000
10	B	32	VAL	0	-0.047	-0.010	4.035	0.012	0.152	-0.001	-0.016	-0.123	0.000
11	B	33	LEU	0	0.006	0.001	4.641	-0.765	-0.715	-0.001	-0.009	-0.040	0.000
12	B	34	SER	0	-0.014	-0.008	2.398	1.081	1.809	0.456	-0.316	-0.869	0.001
13	B	35	VAL	0	0.028	-0.007	4.354	-0.047	0.001	0.000	-0.020	-0.027	0.000
14	B	36	SER	0	-0.005	0.003	5.310	0.125	0.125	0.000	0.000	0.000	0.000
15	B	37	GLU	-1	-0.722	-0.836	1.856	-17.372	-18.916	11.228	-5.394	-4.291	-0.062
16	B	38	PHE	0	-0.012	-0.005	6.249	0.045	0.045	0.000	0.000	0.000	0.000
17	B	39	VAL	0	0.020	0.009	9.248	0.071	0.071	0.000	0.000	0.000	0.000
18	B	40	LEU	0	0.030	0.018	8.741	0.012	0.012	0.000	0.000	0.000	0.000
19	B	41	ALA	0	0.022	-0.002	9.467	0.050	0.050	0.000	0.000	0.000	0.000
20	B	42	GLY	0	-0.015	-0.005	11.245	0.060	0.060	0.000	0.000	0.000	0.000
21	B	43	ASP	-1	-0.799	-0.872	13.919	-0.095	-0.095	0.000	0.000	0.000	0.000
22	B	44	ASN	0	-0.021	-0.025	13.115	0.110	0.110	0.000	0.000	0.000	0.000
23	B	45	LEU	0	-0.007	-0.008	15.272	0.025	0.025	0.000	0.000	0.000	0.000
24	B	46	VAL	0	0.013	0.006	17.121	0.028	0.028	0.000	0.000	0.000	0.000
25	B	47	SER	0	-0.034	-0.004	18.307	0.016	0.016	0.000	0.000	0.000	0.000
26	B	48	LYS	1	0.788	0.895	17.721	0.271	0.271	0.000	0.000	0.000	0.000
27	B	49	CYS	0	-0.033	-0.001	20.974	0.005	0.005	0.000	0.000	0.000	0.000
28	B	50	PRO	0	0.050	0.017	22.832	-0.006	-0.006	0.000	0.000	0.000	0.000
29	B	51	THR	0	0.002	-0.007	24.534	0.011	0.011	0.000	0.000	0.000	0.000
30	B	52	TRP	0	-0.063	-0.026	20.741	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	53	SER	0	-0.018	-0.017	22.053	0.015	0.015	0.000	0.000	0.000	0.000
32	B	54	TRP	0	-0.044	-0.027	13.788	-0.019	-0.019	0.000	0.000	0.000	0.000
33	B	55	GLU	-1	-0.821	-0.890	20.728	-0.079	-0.079	0.000	0.000	0.000	0.000
34	B	56	SER	0	-0.005	-0.033	20.959	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	57	GLY	0	-0.048	-0.019	22.803	0.000	0.000	0.000	0.000	0.000	0.000
36	B	58	ASP	-1	-0.803	-0.918	24.928	-0.043	-0.043	0.000	0.000	0.000	0.000
37	B	59	ALA	0	0.019	0.006	24.951	0.002	0.002	0.000	0.000	0.000	0.000
38	B	60	SER	0	-0.019	-0.016	25.458	0.006	0.006	0.000	0.000	0.000	0.000
39	B	61	LYS	1	0.827	0.930	22.962	0.064	0.064	0.000	0.000	0.000	0.000
40	B	62	ARG	1	0.873	0.952	18.578	-0.039	-0.039	0.000	0.000	0.000	0.000
41	B	63	LYS	1	0.927	0.972	15.402	0.104	0.104	0.000	0.000	0.000	0.000
42	B	64	PRO	0	0.004	-0.002	17.169	0.001	0.001	0.000	0.000	0.000	0.000
43	B	65	TYR	0	-0.021	-0.015	11.981	0.028	0.028	0.000	0.000	0.000	0.000
44	B	66	LEU	0	0.012	0.007	11.632	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	67	PRO	0	0.058	0.037	13.912	0.019	0.019	0.000	0.000	0.000	0.000
46	B	68	SER	0	0.002	0.007	17.152	-0.020	-0.020	0.000	0.000	0.000	0.000
47	B	69	ASP	-1	-0.870	-0.930	19.925	-0.022	-0.022	0.000	0.000	0.000	0.000
48	B	70	LYS	1	0.817	0.893	16.076	0.065	0.065	0.000	0.000	0.000	0.000
49	B	71	GLN	0	-0.046	-0.014	16.080	-0.014	-0.014	0.000	0.000	0.000	0.000
50	B	72	PHE	0	-0.031	-0.037	16.762	-0.026	-0.026	0.000	0.000	0.000	0.000
51	B	73	LEU	0	0.022	0.027	15.256	0.011	0.011	0.000	0.000	0.000	0.000
52	B	74	ILE	0	-0.039	-0.031	19.434	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	75	THR	0	0.009	-0.002	22.899	0.002	0.002	0.000	0.000	0.000	0.000
54	B	76	ARG	1	0.886	0.905	25.308	0.100	0.100	0.000	0.000	0.000	0.000
55	B	77	ASN	0	-0.015	-0.010	29.044	0.006	0.006	0.000	0.000	0.000	0.000
56	B	78	VAL	0	0.019	0.034	27.272	0.002	0.002	0.000	0.000	0.000	0.000
57	B	79	PRO	0	0.034	0.014	30.724	0.005	0.005	0.000	0.000	0.000	0.000
58	B	80	CYS	0	-0.051	-0.018	32.152	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	81	LEU	0	0.014	0.012	34.126	0.008	0.008	0.000	0.000	0.000	0.000
60	B	82	ARG	1	0.938	0.977	35.305	0.116	0.116	0.000	0.000	0.000	0.000
61	B	83	ARG	1	0.879	0.906	35.359	0.092	0.092	0.000	0.000	0.000	0.000
62	B	84	ALA	0	0.024	0.019	32.087	0.000	0.000	0.000	0.000	0.000	0.000
63	B	85	ALA	0	-0.013	0.002	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	86	SER	0	-0.116	-0.052	35.945	0.008	0.008	0.000	0.000	0.000	0.000
65	B	190	LEU	0	-0.007	-0.016	41.419	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	191	ARG	1	0.865	0.926	41.366	0.069	0.069	0.000	0.000	0.000	0.000
67	B	192	THR	0	0.004	0.003	39.260	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	193	ARG	1	0.805	0.894	35.261	0.096	0.096	0.000	0.000	0.000	0.000
69	B	194	THR	0	-0.015	-0.011	34.175	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	195	TYR	0	-0.023	-0.054	29.265	0.000	0.000	0.000	0.000	0.000	0.000
71	B	196	ASP	-1	-0.808	-0.858	28.385	-0.101	-0.101	0.000	0.000	0.000	0.000
72	B	197	LEU	0	-0.051	-0.025	23.824	0.000	0.000	0.000	0.000	0.000	0.000
73	B	198	SER	0	-0.003	0.006	21.793	0.000	0.000	0.000	0.000	0.000	0.000
74	B	199	ILE	0	-0.002	-0.008	15.770	-0.018	-0.018	0.000	0.000	0.000	0.000
75	B	200	THR	0	0.046	0.037	16.605	0.019	0.019	0.000	0.000	0.000	0.000
76	B	201	TYR	0	-0.034	-0.049	6.600	0.129	0.129	0.000	0.000	0.000	0.000
77	B	202	ASP	-1	-0.790	-0.899	12.930	-0.154	-0.154	0.000	0.000	0.000	0.000
78	B	203	LYS	1	0.943	0.955	9.067	-0.129	-0.129	0.000	0.000	0.000	0.000
79	B	204	TYR	0	-0.026	0.007	11.134	0.043	0.043	0.000	0.000	0.000	0.000
80	B	205	TYR	0	0.029	-0.005	11.964	0.017	0.017	0.000	0.000	0.000	0.000
81	B	206	GLN	0	-0.067	-0.014	6.347	-0.061	-0.061	0.000	0.000	0.000	0.000
82	B	207	THR	0	0.024	0.010	7.857	-0.259	-0.259	0.000	0.000	0.000	0.000
83	B	208	PRO	0	0.005	0.011	10.413	0.101	0.101	0.000	0.000	0.000	0.000
84	B	209	ARG	1	0.801	0.891	13.175	0.202	0.202	0.000	0.000	0.000	0.000
85	B	210	VAL	0	0.034	0.025	16.677	0.011	0.011	0.000	0.000	0.000	0.000
86	B	211	TRP	0	-0.032	-0.023	19.023	0.024	0.024	0.000	0.000	0.000	0.000
87	B	212	LEU	0	0.007	-0.004	23.182	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	213	THR	0	0.009	0.000	26.581	0.010	0.010	0.000	0.000	0.000	0.000
89	B	214	GLY	0	0.073	0.037	30.024	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	215	TYR	0	-0.079	-0.056	31.882	0.008	0.008	0.000	0.000	0.000	0.000
91	B	216	ASP	-1	-0.818	-0.927	36.320	-0.072	-0.072	0.000	0.000	0.000	0.000
92	B	217	GLU	-1	-0.789	-0.860	39.510	-0.065	-0.065	0.000	0.000	0.000	0.000
93	B	218	SER	0	-0.083	-0.055	41.730	0.001	0.001	0.000	0.000	0.000	0.000
94	B	219	ARG	1	0.788	0.880	32.689	0.088	0.088	0.000	0.000	0.000	0.000
95	B	220	MET	0	0.042	0.030	38.823	0.000	0.000	0.000	0.000	0.000	0.000
96	B	221	LEU	0	-0.030	-0.015	33.800	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	222	LEU	0	-0.015	0.003	34.966	0.003	0.003	0.000	0.000	0.000	0.000
98	B	223	GLN	0	-0.013	0.001	35.483	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	224	PRO	0	0.013	-0.007	31.455	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	225	GLU	-1	-0.873	-0.949	32.570	-0.082	-0.082	0.000	0.000	0.000	0.000
101	B	226	LEU	0	0.017	0.006	34.680	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	227	VAL	0	0.008	0.007	29.290	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	228	MET	0	-0.059	-0.036	29.667	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	229	GLU	-1	-0.840	-0.895	32.351	-0.086	-0.086	0.000	0.000	0.000	0.000
105	B	230	ASP	-1	-0.739	-0.832	31.618	-0.108	-0.108	0.000	0.000	0.000	0.000
106	B	231	VAL	0	-0.046	-0.012	27.594	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	232	SER	0	0.005	0.002	28.092	0.013	0.013	0.000	0.000	0.000	0.000
108	B	233	GLN	0	-0.009	-0.025	29.960	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	234	ASP	-1	-0.755	-0.857	28.909	-0.152	-0.152	0.000	0.000	0.000	0.000
110	B	235	HIS	0	-0.060	-0.048	27.480	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	236	ALA	0	0.000	0.002	24.951	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	237	ARG	1	0.906	0.959	23.734	0.118	0.118	0.000	0.000	0.000	0.000
113	B	238	LYS	1	0.780	0.879	21.357	0.216	0.216	0.000	0.000	0.000	0.000
114	B	239	THR	0	0.017	0.018	23.255	0.016	0.016	0.000	0.000	0.000	0.000
115	B	240	VAL	0	-0.007	-0.006	23.717	-0.017	-0.017	0.000	0.000	0.000	0.000
116	B	241	THR	0	-0.041	-0.024	24.080	0.015	0.015	0.000	0.000	0.000	0.000
117	B	242	ILE	0	0.053	0.019	26.893	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	243	GLU	-1	-0.797	-0.869	23.141	-0.125	-0.125	0.000	0.000	0.000	0.000
119	B	244	ASP	-1	-0.818	-0.905	25.806	-0.068	-0.068	0.000	0.000	0.000	0.000
120	B	245	HIS	0	0.037	0.022	21.948	0.004	0.004	0.000	0.000	0.000	0.000
121	B	246	PRO	0	-0.048	-0.035	19.387	0.014	0.014	0.000	0.000	0.000	0.000
122	B	247	HIS	0	-0.005	-0.007	18.679	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	248	LEU	0	0.041	0.037	23.150	0.006	0.006	0.000	0.000	0.000	0.000
124	B	249	PRO	0	0.022	0.004	26.633	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	250	GLY	0	0.038	0.035	29.735	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	251	LYS	1	0.804	0.881	29.088	0.073	0.073	0.000	0.000	0.000	0.000
127	B	252	HIS	1	0.819	0.893	26.414	0.101	0.101	0.000	0.000	0.000	0.000
128	B	253	ALA	0	0.063	0.050	27.301	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	254	SER	0	-0.047	-0.041	21.632	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	255	VAL	0	0.047	0.021	20.754	0.010	0.010	0.000	0.000	0.000	0.000
131	B	256	HIS	0	0.055	0.029	19.627	-0.041	-0.041	0.000	0.000	0.000	0.000
132	B	257	PRO	0	0.030	0.005	14.959	-0.012	-0.012	0.000	0.000	0.000	0.000
133	B	258	CYS	0	-0.066	-0.027	15.443	-0.041	-0.041	0.000	0.000	0.000	0.000
134	B	259	ARG	1	0.926	0.951	16.717	0.221	0.221	0.000	0.000	0.000	0.000
135	B	260	HIS	0	0.027	0.033	14.014	-0.030	-0.030	0.000	0.000	0.000	0.000
136	B	261	GLY	0	0.081	0.049	11.043	-0.055	-0.055	0.000	0.000	0.000	0.000
137	B	262	ALA	0	-0.021	-0.018	11.762	-0.035	-0.035	0.000	0.000	0.000	0.000
138	B	263	VAL	0	-0.056	-0.023	14.544	0.022	0.022	0.000	0.000	0.000	0.000
139	B	264	MET	0	-0.031	-0.010	11.210	-0.007	-0.007	0.000	0.000	0.000	0.000
140	B	265	LYS	1	0.931	0.960	11.365	0.456	0.456	0.000	0.000	0.000	0.000
141	B	266	LYS	1	0.961	0.986	12.399	0.317	0.317	0.000	0.000	0.000	0.000
142	B	267	ILE	0	-0.005	-0.007	15.025	0.040	0.040	0.000	0.000	0.000	0.000
143	B	268	ILE	0	0.001	0.000	10.205	0.019	0.019	0.000	0.000	0.000	0.000
144	B	269	ASP	-1	-0.868	-0.938	13.686	-0.420	-0.420	0.000	0.000	0.000	0.000
145	B	270	VAL	0	-0.025	-0.009	15.853	0.049	0.049	0.000	0.000	0.000	0.000
146	B	271	LEU	0	-0.075	-0.032	15.194	0.040	0.040	0.000	0.000	0.000	0.000
147	B	272	MET	0	0.047	0.022	12.472	0.005	0.005	0.000	0.000	0.000	0.000
148	B	273	SER	0	-0.049	-0.028	16.486	0.052	0.052	0.000	0.000	0.000	0.000
149	B	274	ARG	1	0.880	0.948	19.733	0.311	0.311	0.000	0.000	0.000	0.000
150	B	275	GLY	0	0.029	0.021	19.899	0.017	0.017	0.000	0.000	0.000	0.000
151	B	276	VAL	0	-0.072	-0.033	16.477	0.005	0.005	0.000	0.000	0.000	0.000
152	B	277	GLU	-1	-0.777	-0.878	13.000	-0.561	-0.561	0.000	0.000	0.000	0.000
153	B	278	PRO	0	-0.067	-0.020	11.631	0.002	0.002	0.000	0.000	0.000	0.000
154	B	279	GLU	-1	-0.848	-0.918	8.772	-0.699	-0.699	0.000	0.000	0.000	0.000
155	B	280	VAL	0	0.011	-0.004	3.729	0.264	0.460	-0.001	-0.050	-0.147	0.000
156	B	281	ASP	-1	-0.764	-0.880	6.973	-0.558	-0.558	0.000	0.000	0.000	0.000
157	B	282	LYS	1	0.796	0.878	9.624	0.794	0.794	0.000	0.000	0.000	0.000
158	B	283	TYR	0	-0.032	-0.031	7.742	0.237	0.237	0.000	0.000	0.000	0.000
159	B	284	LEU	0	0.022	-0.005	11.028	0.106	0.106	0.000	0.000	0.000	0.000
160	B	285	PHE	0	0.040	0.042	13.887	0.062	0.062	0.000	0.000	0.000	0.000
161	B	286	LEU	0	-0.008	-0.005	12.341	0.065	0.065	0.000	0.000	0.000	0.000
162	B	287	PHE	0	0.026	-0.006	13.814	0.048	0.048	0.000	0.000	0.000	0.000
163	B	288	LEU	0	0.006	0.014	15.829	0.051	0.051	0.000	0.000	0.000	0.000
164	B	289	LYS	1	0.914	0.980	17.687	0.477	0.477	0.000	0.000	0.000	0.000
165	B	290	PHE	0	-0.047	-0.012	17.355	0.022	0.022	0.000	0.000	0.000	0.000
166	B	291	MET	0	0.017	0.010	18.949	0.031	0.031	0.000	0.000	0.000	0.000
167	B	292	ALA	0	0.052	0.045	21.421	0.026	0.026	0.000	0.000	0.000	0.000
168	B	293	SER	0	-0.073	-0.050	22.857	0.021	0.021	0.000	0.000	0.000	0.000
169	B	294	VAL	0	-0.060	-0.038	21.890	0.016	0.016	0.000	0.000	0.000	0.000
170	B	295	ILE	0	-0.002	-0.001	24.017	0.016	0.016	0.000	0.000	0.000	0.000
171	B	296	PRO	0	0.011	0.015	27.208	0.000	0.000	0.000	0.000	0.000	0.000
172	B	297	THR	0	-0.027	-0.011	29.142	0.001	0.001	0.000	0.000	0.000	0.000
173	B	298	ILE	0	-0.010	0.009	27.925	0.009	0.009	0.000	0.000	0.000	0.000
174	B	299	GLU	-1	-0.927	-0.969	28.192	-0.134	-0.134	0.000	0.000	0.000	0.000
175	B	300	TYR	0	-0.028	-0.035	22.279	0.008	0.008	0.000	0.000	0.000	0.000
176	B	301	ASP	-1	-0.817	-0.885	24.447	-0.175	-0.175	0.000	0.000	0.000	0.000
177	B	302	TYR	0	-0.008	-0.026	20.367	-0.035	-0.035	0.000	0.000	0.000	0.000
178	B	303	THR	0	0.034	0.013	20.530	0.013	0.013	0.000	0.000	0.000	0.000
179	B	304	MET	0	-0.011	-0.001	16.810	-0.037	-0.037	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:23:PRO)