FMO DATABASE

FMODB ID: 977N2

Calculation Name: 3VX8-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VX8

Chain ID: B

ChEMBL ID:

UniProt ID: Q0WWQ1

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2028200.809371
FMO2-HF: Nuclear repulsion	1954817.73607
FMO2-HF: Total energy	-73383.073301
FMO2-MP2: Total energy	-73593.90613

3D Structure Molmil

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:23:PRO)

Summations of interaction energy for fragment #1(A: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.
-45.549	-42.317	15.827	-9.094	-9.965	-0.095

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.889

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	25	MET	0	0.041	0.034	3.516	4.032	5.909	0.003	-0.792	-1.088	-0.002
4	A	26	ALA	0	-0.017	-0.009	2.388	4.101	5.253	0.948	-0.611	-1.490	-0.004
5	A	27	PHE	0	0.019	0.007	4.048	6.475	6.987	0.000	-0.153	-0.360	0.000
10	A	32	VAL	0	-0.058	-0.022	4.429	1.548	1.648	-0.001	-0.008	-0.090	0.000
11	A	33	LEU	0	0.001	0.009	4.464	-8.350	-8.343	-0.001	-0.014	0.009	0.000
12	A	34	SER	0	-0.060	-0.037	2.527	10.173	10.969	0.296	-0.303	-0.788	-0.001
13	A	35	VAL	0	0.045	0.007	4.603	3.251	3.284	-0.001	-0.013	-0.019	0.000
15	A	37	GLU	-1	-0.753	-0.862	1.919	-128.829	-130.304	14.583	-7.151	-5.957	-0.088
155	A	280	VAL	0	-0.041	-0.027	3.630	2.030	2.260	0.000	-0.049	-0.182	0.000
6	A	28	LYS	1	0.916	0.948	5.439	34.036	34.036	0.000	0.000	0.000	0.000
7	A	29	GLU	-1	-0.896	-0.942	7.348	-27.126	-27.126	0.000	0.000	0.000	0.000
8	A	30	LYS	1	0.881	0.924	5.799	40.430	40.430	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.039	0.048	8.453	2.155	2.155	0.000	0.000	0.000	0.000
14	A	36	SER	0	-0.004	0.004	5.147	2.016	2.016	0.000	0.000	0.000	0.000
16	A	38	PHE	0	0.014	0.006	6.153	3.559	3.559	0.000	0.000	0.000	0.000
17	A	39	VAL	0	0.002	0.005	9.252	2.610	2.610	0.000	0.000	0.000	0.000
18	A	40	LEU	0	0.024	0.011	8.527	1.733	1.733	0.000	0.000	0.000	0.000
19	A	41	ALA	0	0.019	0.000	9.526	2.272	2.272	0.000	0.000	0.000	0.000
20	A	42	GLY	0	0.001	0.003	11.358	1.942	1.942	0.000	0.000	0.000	0.000
21	A	43	ASP	-1	-0.810	-0.873	13.819	-18.270	-18.270	0.000	0.000	0.000	0.000
22	A	44	ASN	0	-0.028	-0.029	13.517	2.933	2.933	0.000	0.000	0.000	0.000
23	A	45	LEU	0	-0.009	-0.004	15.411	1.011	1.011	0.000	0.000	0.000	0.000
24	A	46	VAL	0	0.009	0.002	17.222	0.963	0.963	0.000	0.000	0.000	0.000
25	A	47	SER	0	-0.059	-0.017	18.379	0.683	0.683	0.000	0.000	0.000	0.000
26	A	48	LYS	1	0.843	0.921	18.206	17.454	17.454	0.000	0.000	0.000	0.000
27	A	49	CYS	0	-0.030	0.010	21.065	0.510	0.510	0.000	0.000	0.000	0.000
28	A	50	PRO	0	0.042	0.009	22.730	-0.168	-0.168	0.000	0.000	0.000	0.000
29	A	51	THR	0	0.003	-0.003	24.550	0.220	0.220	0.000	0.000	0.000	0.000
30	A	52	TRP	0	-0.059	-0.022	20.656	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	53	SER	0	-0.020	-0.014	22.173	0.261	0.261	0.000	0.000	0.000	0.000
32	A	54	TRP	0	-0.050	-0.035	13.680	-0.570	-0.570	0.000	0.000	0.000	0.000
33	A	55	GLU	-1	-0.831	-0.896	20.635	-11.490	-11.490	0.000	0.000	0.000	0.000
34	A	56	SER	0	0.004	-0.030	21.015	-0.625	-0.625	0.000	0.000	0.000	0.000
35	A	57	GLY	0	-0.053	-0.017	22.826	-0.306	-0.306	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.845	-0.934	24.800	-10.762	-10.762	0.000	0.000	0.000	0.000
37	A	59	ALA	0	-0.013	-0.017	25.213	-0.439	-0.439	0.000	0.000	0.000	0.000
38	A	60	SER	0	-0.023	-0.017	25.658	-0.328	-0.328	0.000	0.000	0.000	0.000
39	A	61	LYS	1	0.847	0.922	23.395	11.831	11.831	0.000	0.000	0.000	0.000
40	A	62	ARG	1	0.897	0.969	19.431	13.883	13.883	0.000	0.000	0.000	0.000
41	A	63	LYS	1	0.938	0.972	15.973	16.787	16.787	0.000	0.000	0.000	0.000
42	A	64	PRO	0	-0.003	-0.006	17.123	-0.412	-0.412	0.000	0.000	0.000	0.000
43	A	65	TYR	0	-0.023	-0.021	11.952	0.223	0.223	0.000	0.000	0.000	0.000
44	A	66	LEU	0	0.002	0.002	11.932	-2.344	-2.344	0.000	0.000	0.000	0.000
45	A	67	PRO	0	0.042	0.031	14.047	1.135	1.135	0.000	0.000	0.000	0.000
46	A	68	SER	0	-0.009	0.000	17.282	0.115	0.115	0.000	0.000	0.000	0.000
47	A	69	ASP	-1	-0.871	-0.930	19.703	-15.471	-15.471	0.000	0.000	0.000	0.000
48	A	70	LYS	1	0.827	0.904	15.926	18.531	18.531	0.000	0.000	0.000	0.000
49	A	71	GLN	0	-0.030	-0.008	16.385	-1.026	-1.026	0.000	0.000	0.000	0.000
50	A	72	PHE	0	-0.038	-0.044	17.070	-0.843	-0.843	0.000	0.000	0.000	0.000
51	A	73	LEU	0	0.027	0.027	15.218	0.319	0.319	0.000	0.000	0.000	0.000
52	A	74	ILE	0	-0.035	-0.028	19.333	0.158	0.158	0.000	0.000	0.000	0.000
53	A	75	THR	0	0.012	0.001	22.783	0.068	0.068	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.885	0.908	25.089	11.475	11.475	0.000	0.000	0.000	0.000
55	A	77	ASN	0	-0.015	-0.018	28.850	0.182	0.182	0.000	0.000	0.000	0.000
56	A	78	VAL	0	0.025	0.038	26.955	0.179	0.179	0.000	0.000	0.000	0.000
57	A	79	PRO	0	0.026	0.008	30.405	0.153	0.153	0.000	0.000	0.000	0.000
58	A	80	CYS	0	-0.046	0.005	31.779	-0.288	-0.288	0.000	0.000	0.000	0.000
59	A	81	LEU	0	0.008	0.003	33.773	0.329	0.329	0.000	0.000	0.000	0.000
60	A	82	ARG	1	0.909	0.970	35.267	9.017	9.017	0.000	0.000	0.000	0.000
61	A	83	ARG	1	0.869	0.889	35.462	8.476	8.476	0.000	0.000	0.000	0.000
62	A	84	ALA	0	0.008	0.002	31.917	0.033	0.033	0.000	0.000	0.000	0.000
63	A	85	ALA	0	-0.058	-0.024	33.772	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	86	SER	-1	-0.959	-0.966	36.120	-7.985	-7.985	0.000	0.000	0.000	0.000
65	A	190	LEU	0	0.009	-0.005	40.990	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	191	ARG	1	0.887	0.943	40.964	7.513	7.513	0.000	0.000	0.000	0.000
67	A	192	THR	0	0.005	0.011	38.635	-0.131	-0.131	0.000	0.000	0.000	0.000
68	A	193	ARG	1	0.830	0.908	34.777	8.988	8.988	0.000	0.000	0.000	0.000
69	A	194	THR	0	-0.009	-0.003	33.678	-0.135	-0.135	0.000	0.000	0.000	0.000
70	A	195	TYR	0	-0.021	-0.052	28.849	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	196	ASP	-1	-0.825	-0.868	28.259	-10.406	-10.406	0.000	0.000	0.000	0.000
72	A	197	LEU	0	-0.047	-0.022	23.438	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	198	SER	0	-0.004	0.003	21.762	-0.254	-0.254	0.000	0.000	0.000	0.000
74	A	199	ILE	0	0.007	0.001	15.355	-0.255	-0.255	0.000	0.000	0.000	0.000
75	A	200	THR	0	0.035	0.031	16.975	0.058	0.058	0.000	0.000	0.000	0.000
76	A	201	TYR	0	-0.048	-0.058	6.958	0.524	0.524	0.000	0.000	0.000	0.000
77	A	202	ASP	-1	-0.804	-0.909	13.277	-18.070	-18.070	0.000	0.000	0.000	0.000
78	A	203	LYS	1	0.917	0.943	8.977	24.059	24.059	0.000	0.000	0.000	0.000
79	A	204	TYR	0	-0.036	0.000	11.256	-1.196	-1.196	0.000	0.000	0.000	0.000
80	A	205	TYR	0	0.062	0.024	12.122	-0.730	-0.730	0.000	0.000	0.000	0.000
81	A	206	GLN	0	-0.086	-0.025	5.205	-1.022	-1.022	0.000	0.000	0.000	0.000
82	A	207	THR	0	0.040	0.015	8.330	-3.577	-3.577	0.000	0.000	0.000	0.000
83	A	208	PRO	0	-0.010	0.005	10.643	0.926	0.926	0.000	0.000	0.000	0.000
84	A	209	ARG	1	0.887	0.947	13.203	16.089	16.089	0.000	0.000	0.000	0.000
85	A	210	VAL	0	0.043	0.028	16.831	0.026	0.026	0.000	0.000	0.000	0.000
86	A	211	TRP	0	-0.032	-0.019	19.482	0.705	0.705	0.000	0.000	0.000	0.000
87	A	212	LEU	0	0.025	0.003	23.284	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	213	THR	0	-0.016	-0.007	26.550	0.164	0.164	0.000	0.000	0.000	0.000
89	A	214	GLY	0	0.073	0.037	29.912	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	215	TYR	0	-0.104	-0.075	31.837	0.216	0.216	0.000	0.000	0.000	0.000
91	A	216	ASP	-1	-0.833	-0.929	36.085	-7.845	-7.845	0.000	0.000	0.000	0.000
92	A	217	GLU	-1	-0.835	-0.911	39.218	-7.568	-7.568	0.000	0.000	0.000	0.000
93	A	218	SER	0	-0.078	-0.041	41.357	0.023	0.023	0.000	0.000	0.000	0.000
94	A	219	ARG	1	0.818	0.902	32.396	9.409	9.409	0.000	0.000	0.000	0.000
95	A	220	MET	0	0.028	0.033	39.063	-0.107	-0.107	0.000	0.000	0.000	0.000
96	A	221	LEU	0	-0.029	-0.017	33.961	-0.171	-0.171	0.000	0.000	0.000	0.000
97	A	222	LEU	0	-0.014	0.007	34.863	0.179	0.179	0.000	0.000	0.000	0.000
98	A	223	GLN	0	0.010	0.003	35.627	-0.318	-0.318	0.000	0.000	0.000	0.000
99	A	224	PRO	0	0.018	-0.007	31.713	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	225	GLU	-1	-0.903	-0.956	32.769	-8.951	-8.951	0.000	0.000	0.000	0.000
101	A	226	LEU	0	0.023	0.011	34.845	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	227	VAL	0	-0.013	-0.006	29.437	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	228	MET	0	-0.031	-0.019	29.904	-0.361	-0.361	0.000	0.000	0.000	0.000
104	A	229	GLU	-1	-0.855	-0.913	32.399	-8.395	-8.395	0.000	0.000	0.000	0.000
105	A	230	ASP	-1	-0.730	-0.828	31.367	-9.256	-9.256	0.000	0.000	0.000	0.000
106	A	231	VAL	0	-0.029	-0.016	27.511	-0.442	-0.442	0.000	0.000	0.000	0.000
107	A	232	SER	0	-0.012	-0.023	28.459	0.479	0.479	0.000	0.000	0.000	0.000
108	A	233	GLN	0	-0.054	-0.038	29.774	-0.175	-0.175	0.000	0.000	0.000	0.000
109	A	234	ASP	-1	-0.863	-0.917	31.999	-9.162	-9.162	0.000	0.000	0.000	0.000
110	A	235	HIS	0	-0.048	-0.020	27.254	-0.356	-0.356	0.000	0.000	0.000	0.000
111	A	236	ALA	0	0.015	0.027	25.538	-0.648	-0.648	0.000	0.000	0.000	0.000
112	A	237	ARG	1	0.863	0.948	19.921	14.635	14.635	0.000	0.000	0.000	0.000
113	A	238	LYS	0	-0.049	-0.058	18.166	-0.942	-0.942	0.000	0.000	0.000	0.000
114	A	239	THR	0	0.023	0.027	23.285	0.319	0.319	0.000	0.000	0.000	0.000
115	A	240	VAL	0	0.001	-0.007	24.027	-0.611	-0.611	0.000	0.000	0.000	0.000
116	A	241	THR	0	-0.054	-0.047	24.676	0.608	0.608	0.000	0.000	0.000	0.000
117	A	242	ILE	0	0.030	0.015	26.862	-0.287	-0.287	0.000	0.000	0.000	0.000
118	A	243	GLU	-1	-0.834	-0.900	24.739	-11.645	-11.645	0.000	0.000	0.000	0.000
119	A	244	ASP	-1	-0.878	-0.939	26.651	-10.384	-10.384	0.000	0.000	0.000	0.000
120	A	245	HIS	0	0.033	0.024	22.238	-0.399	-0.399	0.000	0.000	0.000	0.000
121	A	246	PRO	0	-0.059	-0.038	19.682	0.209	0.209	0.000	0.000	0.000	0.000
122	A	247	HIS	0	-0.025	-0.024	17.606	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	248	LEU	0	0.046	0.041	23.161	0.336	0.336	0.000	0.000	0.000	0.000
124	A	249	PRO	0	0.058	0.031	26.703	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	250	GLY	0	0.032	0.029	29.773	-0.115	-0.115	0.000	0.000	0.000	0.000
126	A	251	LYS	1	0.847	0.923	29.367	10.083	10.083	0.000	0.000	0.000	0.000
127	A	252	HIS	1	0.819	0.894	26.738	11.355	11.355	0.000	0.000	0.000	0.000
128	A	253	ALA	0	0.078	0.059	27.788	-0.131	-0.131	0.000	0.000	0.000	0.000
129	A	254	SER	0	-0.050	-0.045	21.974	-0.527	-0.527	0.000	0.000	0.000	0.000
130	A	255	VAL	0	0.035	0.023	20.936	0.281	0.281	0.000	0.000	0.000	0.000
131	A	256	HIS	0	-0.087	-0.108	19.998	-0.775	-0.775	0.000	0.000	0.000	0.000
132	A	257	PRO	0	0.000	-0.027	15.252	-0.106	-0.106	0.000	0.000	0.000	0.000
133	A	258	CYS	-1	-0.808	-0.821	15.530	-17.149	-17.149	0.000	0.000	0.000	0.000
134	A	259	ARG	0	-0.032	-0.019	15.964	-1.132	-1.132	0.000	0.000	0.000	0.000
135	A	260	HIS	0	0.051	0.032	13.977	-0.521	-0.521	0.000	0.000	0.000	0.000
136	A	261	GLY	0	0.035	0.027	11.268	-0.776	-0.776	0.000	0.000	0.000	0.000
137	A	262	ALA	0	-0.002	-0.006	12.051	-0.461	-0.461	0.000	0.000	0.000	0.000
138	A	263	VAL	0	-0.075	-0.037	14.897	0.805	0.805	0.000	0.000	0.000	0.000
139	A	264	MET	0	-0.026	-0.008	10.832	0.015	0.015	0.000	0.000	0.000	0.000
140	A	265	LYS	1	0.979	0.991	11.647	21.984	21.984	0.000	0.000	0.000	0.000
141	A	266	LYS	1	0.946	0.984	12.640	16.970	16.970	0.000	0.000	0.000	0.000
142	A	267	ILE	0	-0.009	-0.004	14.707	1.044	1.044	0.000	0.000	0.000	0.000
143	A	268	ILE	0	0.000	-0.003	9.943	0.390	0.390	0.000	0.000	0.000	0.000
144	A	269	ASP	-1	-0.886	-0.938	13.398	-20.052	-20.052	0.000	0.000	0.000	0.000
145	A	270	VAL	0	-0.030	-0.012	16.083	0.970	0.970	0.000	0.000	0.000	0.000
146	A	271	LEU	0	-0.070	-0.030	14.885	0.903	0.903	0.000	0.000	0.000	0.000
147	A	272	MET	0	0.042	0.012	12.599	-0.228	-0.228	0.000	0.000	0.000	0.000
148	A	273	SER	0	-0.041	-0.018	16.542	0.934	0.934	0.000	0.000	0.000	0.000
149	A	274	ARG	1	0.876	0.945	19.977	15.380	15.380	0.000	0.000	0.000	0.000
150	A	275	GLY	0	0.033	0.021	19.613	0.498	0.498	0.000	0.000	0.000	0.000
151	A	276	VAL	0	-0.055	-0.022	16.519	-0.111	-0.111	0.000	0.000	0.000	0.000
152	A	277	GLU	-1	-0.873	-0.950	12.918	-22.723	-22.723	0.000	0.000	0.000	0.000
153	A	278	PRO	0	-0.039	-0.003	11.293	-0.262	-0.262	0.000	0.000	0.000	0.000
154	A	279	GLU	-1	-0.865	-0.945	8.639	-28.982	-28.982	0.000	0.000	0.000	0.000
156	A	281	ASP	-1	-0.806	-0.893	6.980	-24.736	-24.736	0.000	0.000	0.000	0.000
157	A	282	LYS	1	0.892	0.931	10.059	26.177	26.177	0.000	0.000	0.000	0.000
158	A	283	TYR	0	-0.034	-0.031	7.202	2.831	2.831	0.000	0.000	0.000	0.000
159	A	284	LEU	0	0.013	-0.011	10.529	1.503	1.503	0.000	0.000	0.000	0.000
160	A	285	PHE	0	0.046	0.042	13.482	1.098	1.098	0.000	0.000	0.000	0.000
161	A	286	LEU	0	-0.006	-0.002	11.743	1.178	1.178	0.000	0.000	0.000	0.000
162	A	287	PHE	0	-0.008	-0.023	13.315	0.835	0.835	0.000	0.000	0.000	0.000
163	A	288	LEU	0	0.004	0.013	15.278	0.976	0.976	0.000	0.000	0.000	0.000
164	A	289	LYS	1	0.996	1.015	17.662	17.764	17.764	0.000	0.000	0.000	0.000
165	A	290	PHE	0	-0.040	-0.013	17.447	0.556	0.556	0.000	0.000	0.000	0.000
166	A	291	MET	0	0.011	0.007	18.571	0.611	0.611	0.000	0.000	0.000	0.000
167	A	292	ALA	0	0.036	0.031	21.061	0.622	0.622	0.000	0.000	0.000	0.000
168	A	293	SER	0	-0.070	-0.045	22.723	0.557	0.557	0.000	0.000	0.000	0.000
169	A	294	VAL	0	-0.020	-0.017	22.002	0.393	0.393	0.000	0.000	0.000	0.000
170	A	295	ILE	0	-0.008	-0.010	23.741	0.394	0.394	0.000	0.000	0.000	0.000
171	A	296	PRO	0	0.024	0.022	26.959	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	297	THR	0	-0.036	-0.013	28.771	0.039	0.039	0.000	0.000	0.000	0.000
173	A	298	ILE	0	-0.029	-0.011	27.509	0.228	0.228	0.000	0.000	0.000	0.000
174	A	299	GLU	-1	-0.932	-0.967	27.559	-10.056	-10.056	0.000	0.000	0.000	0.000
175	A	300	TYR	0	-0.039	-0.045	21.699	0.083	0.083	0.000	0.000	0.000	0.000
176	A	301	ASP	-1	-0.833	-0.896	24.228	-12.088	-12.088	0.000	0.000	0.000	0.000
177	A	302	TYR	0	-0.008	-0.035	19.922	-0.991	-0.991	0.000	0.000	0.000	0.000
178	A	303	THR	0	-0.003	-0.008	20.284	0.420	0.420	0.000	0.000	0.000	0.000
179	A	304	MET	-1	-0.949	-0.965	16.446	-15.999	-15.999	0.000	0.000	0.000	0.000

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