FMO DATABASE

FMODB ID: M8MYZ

Calculation Name: 2VH2-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VH2

Chain ID: A

ChEMBL ID:

UniProt ID: A1JJJ6

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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2114926.488462
FMO2-HF: Nuclear repulsion	2033409.540655
FMO2-HF: Total energy	-81516.947807
FMO2-MP2: Total energy	-81755.631417

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:57:PRO)

Summations of interaction energy for fragment #1(A:57: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.
1.269	3.004	-0.021	-0.819	-0.895	-0.002

Interaction energy analysis for fragmet #1(A:57:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.911

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	59	SER	0	0.082	0.063	3.858	0.172	1.907	-0.021	-0.819	-0.895	-0.002
4	A	60	LYS	1	0.912	0.956	6.792	29.349	29.349	0.000	0.000	0.000	0.000
5	A	61	LEU	0	0.023	0.013	10.067	0.150	0.150	0.000	0.000	0.000	0.000
6	A	62	VAL	0	-0.011	0.004	13.284	0.732	0.732	0.000	0.000	0.000	0.000
7	A	63	VAL	0	0.008	-0.002	16.364	0.602	0.602	0.000	0.000	0.000	0.000
8	A	64	THR	0	-0.030	-0.041	18.863	0.318	0.318	0.000	0.000	0.000	0.000
9	A	65	GLY	0	0.057	0.025	22.649	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	66	GLU	-1	-0.958	-0.981	25.359	-10.327	-10.327	0.000	0.000	0.000	0.000
11	A	67	ARG	1	0.877	0.954	18.571	15.397	15.397	0.000	0.000	0.000	0.000
12	A	68	HIS	0	-0.036	-0.010	25.029	0.214	0.214	0.000	0.000	0.000	0.000
13	A	69	TYR	0	-0.046	-0.037	26.600	0.260	0.260	0.000	0.000	0.000	0.000
14	A	70	THR	0	-0.037	-0.028	20.654	-0.339	-0.339	0.000	0.000	0.000	0.000
15	A	71	THR	0	-0.040	-0.012	18.260	-0.098	-0.098	0.000	0.000	0.000	0.000
16	A	72	ASN	0	-0.035	-0.043	14.522	0.557	0.557	0.000	0.000	0.000	0.000
17	A	73	ASP	-1	-0.931	-0.978	13.796	-23.097	-23.097	0.000	0.000	0.000	0.000
18	A	74	ASP	-1	-0.731	-0.868	15.499	-16.182	-16.182	0.000	0.000	0.000	0.000
19	A	75	ILE	0	-0.024	-0.004	14.981	-0.190	-0.190	0.000	0.000	0.000	0.000
20	A	76	ARG	1	0.880	0.938	8.242	31.091	31.091	0.000	0.000	0.000	0.000
21	A	77	GLN	0	0.027	0.005	11.927	-1.751	-1.751	0.000	0.000	0.000	0.000
22	A	78	ALA	0	0.030	0.034	14.392	0.299	0.299	0.000	0.000	0.000	0.000
23	A	79	ILE	0	-0.065	-0.044	10.891	-0.095	-0.095	0.000	0.000	0.000	0.000
24	A	80	LEU	0	-0.043	-0.023	8.449	-1.160	-1.160	0.000	0.000	0.000	0.000
25	A	81	SER	0	0.003	0.011	11.706	0.407	0.407	0.000	0.000	0.000	0.000
26	A	82	LEU	0	-0.042	-0.006	13.874	1.177	1.177	0.000	0.000	0.000	0.000
27	A	83	GLY	0	0.017	0.015	12.388	-1.988	-1.988	0.000	0.000	0.000	0.000
28	A	84	ALA	0	-0.031	-0.027	11.635	0.868	0.868	0.000	0.000	0.000	0.000
29	A	85	PRO	0	-0.021	-0.017	6.522	-2.132	-2.132	0.000	0.000	0.000	0.000
30	A	86	GLY	0	0.032	0.024	5.836	1.201	1.201	0.000	0.000	0.000	0.000
31	A	87	THR	0	0.007	-0.013	6.623	2.046	2.046	0.000	0.000	0.000	0.000
32	A	88	PHE	0	0.003	0.004	7.937	3.055	3.055	0.000	0.000	0.000	0.000
33	A	89	MET	0	-0.024	0.007	10.309	2.081	2.081	0.000	0.000	0.000	0.000
34	A	90	THR	0	0.002	0.010	12.291	1.815	1.815	0.000	0.000	0.000	0.000
35	A	91	GLN	0	0.013	0.007	14.542	0.046	0.046	0.000	0.000	0.000	0.000
36	A	92	ASP	-1	-0.831	-0.931	17.044	-15.994	-15.994	0.000	0.000	0.000	0.000
37	A	93	VAL	0	0.054	0.019	18.141	0.109	0.109	0.000	0.000	0.000	0.000
38	A	94	ASN	0	0.009	0.006	17.959	0.994	0.994	0.000	0.000	0.000	0.000
39	A	95	ILE	0	-0.026	-0.004	14.029	-0.281	-0.281	0.000	0.000	0.000	0.000
40	A	96	ILE	0	-0.034	-0.022	17.900	0.096	0.096	0.000	0.000	0.000	0.000
41	A	97	GLN	0	0.007	0.008	21.351	0.163	0.163	0.000	0.000	0.000	0.000
42	A	98	GLN	0	0.021	0.001	17.609	-0.220	-0.220	0.000	0.000	0.000	0.000
43	A	99	GLN	0	0.020	-0.010	17.695	0.461	0.461	0.000	0.000	0.000	0.000
44	A	100	ILE	0	-0.067	-0.019	20.901	0.432	0.432	0.000	0.000	0.000	0.000
45	A	101	GLU	-1	-0.968	-0.973	23.703	-11.970	-11.970	0.000	0.000	0.000	0.000
46	A	102	ARG	1	0.906	0.957	24.567	10.490	10.490	0.000	0.000	0.000	0.000
47	A	103	LEU	0	0.025	0.033	21.429	0.038	0.038	0.000	0.000	0.000	0.000
48	A	104	PRO	0	-0.029	-0.016	25.304	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	105	TRP	0	-0.005	-0.018	23.354	0.510	0.510	0.000	0.000	0.000	0.000
50	A	106	ILE	0	-0.024	-0.005	23.837	0.099	0.099	0.000	0.000	0.000	0.000
51	A	107	GLN	0	-0.031	-0.008	27.330	0.217	0.217	0.000	0.000	0.000	0.000
52	A	108	GLN	0	0.006	-0.016	27.725	0.252	0.252	0.000	0.000	0.000	0.000
53	A	109	ALA	0	0.038	0.016	22.433	-0.154	-0.154	0.000	0.000	0.000	0.000
54	A	110	SER	0	-0.068	-0.039	23.190	0.481	0.481	0.000	0.000	0.000	0.000
55	A	111	VAL	0	0.003	0.004	16.797	-0.395	-0.395	0.000	0.000	0.000	0.000
56	A	112	ARG	1	0.931	0.964	18.551	14.823	14.823	0.000	0.000	0.000	0.000
57	A	113	LYS	1	0.861	0.930	13.847	18.723	18.723	0.000	0.000	0.000	0.000
58	A	114	GLN	0	-0.039	0.002	14.765	1.799	1.799	0.000	0.000	0.000	0.000
59	A	115	TRP	0	0.062	-0.003	12.712	-1.444	-1.444	0.000	0.000	0.000	0.000
60	A	116	PRO	0	-0.046	-0.004	12.529	-0.765	-0.765	0.000	0.000	0.000	0.000
61	A	117	ASP	-1	-0.804	-0.919	6.732	-37.479	-37.479	0.000	0.000	0.000	0.000
62	A	118	GLU	-1	-0.929	-0.971	9.423	-20.596	-20.596	0.000	0.000	0.000	0.000
63	A	119	LEU	0	0.019	0.001	11.328	1.403	1.403	0.000	0.000	0.000	0.000
64	A	120	LYS	1	0.837	0.935	13.525	14.594	14.594	0.000	0.000	0.000	0.000
65	A	121	ILE	0	0.021	0.012	15.013	0.341	0.341	0.000	0.000	0.000	0.000
66	A	122	HIS	0	0.007	0.019	18.894	-0.135	-0.135	0.000	0.000	0.000	0.000
67	A	123	LEU	0	0.012	0.001	21.371	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	124	VAL	0	-0.026	-0.012	24.588	0.220	0.220	0.000	0.000	0.000	0.000
69	A	125	GLU	-1	-0.680	-0.815	25.708	-12.233	-12.233	0.000	0.000	0.000	0.000
70	A	126	TYR	0	-0.031	-0.007	29.019	0.410	0.410	0.000	0.000	0.000	0.000
71	A	127	VAL	0	0.017	0.012	32.459	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	128	PRO	0	-0.049	-0.019	34.384	0.202	0.202	0.000	0.000	0.000	0.000
73	A	129	PHE	0	-0.007	-0.015	37.231	0.138	0.138	0.000	0.000	0.000	0.000
74	A	130	ALA	0	0.001	-0.010	40.687	0.220	0.220	0.000	0.000	0.000	0.000
75	A	131	ARG	1	0.947	0.965	37.390	8.042	8.042	0.000	0.000	0.000	0.000
76	A	132	TRP	0	-0.002	0.004	40.100	0.165	0.165	0.000	0.000	0.000	0.000
77	A	133	ASN	0	0.054	0.012	41.321	0.270	0.270	0.000	0.000	0.000	0.000
78	A	134	ASP	-1	-0.846	-0.899	41.131	-7.390	-7.390	0.000	0.000	0.000	0.000
79	A	135	LEU	0	-0.046	-0.026	35.850	-0.149	-0.149	0.000	0.000	0.000	0.000
80	A	136	HIS	0	-0.037	-0.022	35.484	-0.240	-0.240	0.000	0.000	0.000	0.000
81	A	137	MET	0	-0.072	-0.038	34.768	0.161	0.161	0.000	0.000	0.000	0.000
82	A	138	VAL	0	0.046	0.038	37.369	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	139	ASP	-1	-0.701	-0.831	36.889	-8.613	-8.613	0.000	0.000	0.000	0.000
84	A	140	GLU	-1	-0.942	-0.990	39.003	-7.255	-7.255	0.000	0.000	0.000	0.000
85	A	141	GLN	0	-0.112	-0.054	38.482	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	142	GLY	0	0.013	0.011	41.084	0.132	0.132	0.000	0.000	0.000	0.000
87	A	143	ARG	1	0.798	0.889	35.602	8.951	8.951	0.000	0.000	0.000	0.000
88	A	144	SER	0	0.008	-0.022	37.216	-0.136	-0.136	0.000	0.000	0.000	0.000
89	A	145	PHE	0	-0.039	-0.020	32.006	-0.258	-0.258	0.000	0.000	0.000	0.000
90	A	146	SER	0	0.007	-0.007	31.684	0.189	0.189	0.000	0.000	0.000	0.000
91	A	147	VAL	0	0.063	0.017	28.358	-0.311	-0.311	0.000	0.000	0.000	0.000
92	A	148	PRO	0	0.051	0.036	26.285	0.405	0.405	0.000	0.000	0.000	0.000
93	A	149	SER	0	-0.020	-0.006	29.628	0.086	0.086	0.000	0.000	0.000	0.000
94	A	150	GLU	-1	-0.881	-0.947	26.404	-12.035	-12.035	0.000	0.000	0.000	0.000
95	A	151	ARG	1	0.881	0.936	28.272	10.713	10.713	0.000	0.000	0.000	0.000
96	A	152	VAL	0	0.042	0.019	28.698	-0.132	-0.132	0.000	0.000	0.000	0.000
97	A	153	GLY	0	0.015	0.027	31.545	0.239	0.239	0.000	0.000	0.000	0.000
98	A	154	LYS	1	0.868	0.928	35.134	8.614	8.614	0.000	0.000	0.000	0.000
99	A	155	GLN	0	0.066	0.028	37.143	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	156	LYS	1	0.864	0.929	39.700	7.404	7.404	0.000	0.000	0.000	0.000
101	A	157	LEU	0	0.030	0.033	39.437	0.014	0.014	0.000	0.000	0.000	0.000
102	A	158	PRO	0	0.018	0.013	42.730	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	159	LEU	0	-0.001	0.012	43.904	-0.181	-0.181	0.000	0.000	0.000	0.000
104	A	160	LEU	0	-0.008	-0.005	44.673	0.213	0.213	0.000	0.000	0.000	0.000
105	A	161	TYR	0	-0.038	-0.034	44.925	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	162	GLY	0	0.021	0.004	46.341	0.179	0.179	0.000	0.000	0.000	0.000
107	A	163	PRO	0	-0.056	-0.011	46.342	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	164	GLU	-1	-0.915	-0.965	41.304	-7.794	-7.794	0.000	0.000	0.000	0.000
109	A	165	GLY	0	0.008	0.016	43.016	0.135	0.135	0.000	0.000	0.000	0.000
110	A	166	SER	0	-0.013	-0.019	44.216	0.171	0.171	0.000	0.000	0.000	0.000
111	A	167	GLU	-1	-0.825	-0.906	40.315	-7.765	-7.765	0.000	0.000	0.000	0.000
112	A	168	GLN	0	-0.005	-0.014	43.759	0.021	0.021	0.000	0.000	0.000	0.000
113	A	169	ASP	-1	-0.874	-0.924	46.090	-6.421	-6.421	0.000	0.000	0.000	0.000
114	A	170	VAL	0	-0.051	-0.032	47.340	0.167	0.167	0.000	0.000	0.000	0.000
115	A	171	LEU	0	-0.008	0.009	43.495	0.105	0.105	0.000	0.000	0.000	0.000
116	A	172	GLU	-1	-0.925	-0.964	47.440	-6.308	-6.308	0.000	0.000	0.000	0.000
117	A	173	GLY	0	-0.040	-0.025	50.323	0.133	0.133	0.000	0.000	0.000	0.000
118	A	174	TYR	0	0.011	0.000	46.323	0.151	0.151	0.000	0.000	0.000	0.000
119	A	175	ARG	1	0.974	0.989	48.051	6.729	6.729	0.000	0.000	0.000	0.000
120	A	176	ALA	0	-0.019	-0.006	50.421	0.061	0.061	0.000	0.000	0.000	0.000
121	A	177	ILE	0	-0.016	-0.016	53.901	0.111	0.111	0.000	0.000	0.000	0.000
122	A	178	ASN	0	0.006	-0.005	49.987	0.153	0.153	0.000	0.000	0.000	0.000
123	A	179	LYS	1	0.922	0.964	52.532	6.128	6.128	0.000	0.000	0.000	0.000
124	A	180	VAL	0	0.003	0.006	55.344	0.070	0.070	0.000	0.000	0.000	0.000
125	A	181	LEU	0	-0.011	-0.006	55.845	0.080	0.080	0.000	0.000	0.000	0.000
126	A	182	ALA	0	0.004	-0.003	53.475	0.033	0.033	0.000	0.000	0.000	0.000
127	A	183	ALA	0	-0.019	0.010	55.506	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	184	ASN	0	-0.008	0.005	58.707	0.075	0.075	0.000	0.000	0.000	0.000
129	A	185	LYS	1	0.958	0.978	57.816	5.333	5.333	0.000	0.000	0.000	0.000
130	A	186	TYR	0	-0.072	-0.046	57.476	0.035	0.035	0.000	0.000	0.000	0.000
131	A	187	GLN	0	-0.019	-0.022	51.777	-0.120	-0.120	0.000	0.000	0.000	0.000
132	A	188	LEU	0	-0.010	-0.001	50.744	0.023	0.023	0.000	0.000	0.000	0.000
133	A	189	LYS	1	0.848	0.920	49.701	6.226	6.226	0.000	0.000	0.000	0.000
134	A	190	MET	0	-0.051	-0.016	48.836	-0.174	-0.174	0.000	0.000	0.000	0.000
135	A	191	VAL	0	0.017	-0.007	49.379	0.181	0.181	0.000	0.000	0.000	0.000
136	A	192	ALA	0	0.036	0.017	49.454	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	193	MET	0	-0.008	0.035	50.113	0.205	0.205	0.000	0.000	0.000	0.000
138	A	194	SER	0	0.004	-0.012	51.219	-0.115	-0.115	0.000	0.000	0.000	0.000
139	A	195	ALA	0	0.045	0.004	52.166	0.044	0.044	0.000	0.000	0.000	0.000
140	A	196	ARG	1	0.908	0.954	53.194	5.596	5.596	0.000	0.000	0.000	0.000
141	A	197	HIS	0	0.026	-0.008	52.854	0.163	0.163	0.000	0.000	0.000	0.000
142	A	198	SER	0	-0.086	-0.046	56.065	0.107	0.107	0.000	0.000	0.000	0.000
143	A	199	TRP	0	0.036	0.007	51.983	-0.125	-0.125	0.000	0.000	0.000	0.000
144	A	200	GLN	0	-0.082	-0.050	55.052	0.036	0.036	0.000	0.000	0.000	0.000
145	A	201	LEU	0	0.022	0.010	53.910	-0.120	-0.120	0.000	0.000	0.000	0.000
146	A	202	ALA	0	0.013	0.013	53.381	0.110	0.110	0.000	0.000	0.000	0.000
147	A	203	LEU	0	-0.021	-0.001	53.958	-0.093	-0.093	0.000	0.000	0.000	0.000
148	A	204	ASP	-1	-0.872	-0.933	53.730	-6.016	-6.016	0.000	0.000	0.000	0.000
149	A	205	ASN	0	0.027	0.013	54.341	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	206	ASP	-1	-0.846	-0.901	53.516	-6.094	-6.094	0.000	0.000	0.000	0.000
151	A	207	VAL	0	-0.103	-0.043	56.457	0.070	0.070	0.000	0.000	0.000	0.000
152	A	208	ARG	1	0.866	0.915	57.528	5.335	5.335	0.000	0.000	0.000	0.000
153	A	209	LEU	0	0.017	-0.002	58.272	0.117	0.117	0.000	0.000	0.000	0.000
154	A	210	GLU	-1	-0.804	-0.868	58.680	-5.530	-5.530	0.000	0.000	0.000	0.000
155	A	211	LEU	0	0.029	-0.009	58.660	0.088	0.088	0.000	0.000	0.000	0.000
156	A	212	GLY	0	-0.018	0.004	60.755	0.058	0.058	0.000	0.000	0.000	0.000
157	A	213	ARG	1	0.931	0.948	59.836	5.080	5.080	0.000	0.000	0.000	0.000
158	A	214	ASP	-1	-0.858	-0.896	60.730	-5.020	-5.020	0.000	0.000	0.000	0.000
159	A	215	ASP	-1	-0.796	-0.897	62.082	-5.112	-5.112	0.000	0.000	0.000	0.000
160	A	216	ARG	1	0.931	0.979	53.911	5.860	5.860	0.000	0.000	0.000	0.000
161	A	217	MET	0	-0.025	-0.012	61.075	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	218	GLY	0	0.047	0.021	62.296	0.015	0.015	0.000	0.000	0.000	0.000
163	A	219	ARG	1	0.804	0.881	63.644	5.006	5.006	0.000	0.000	0.000	0.000
164	A	220	LEU	0	0.001	-0.003	58.646	0.006	0.006	0.000	0.000	0.000	0.000
165	A	221	GLN	0	0.005	0.001	62.640	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	222	ARG	1	0.907	0.955	65.048	4.710	4.710	0.000	0.000	0.000	0.000
167	A	223	PHE	0	-0.014	-0.012	60.806	0.045	0.045	0.000	0.000	0.000	0.000
168	A	224	ILE	0	-0.024	-0.015	61.415	0.001	0.001	0.000	0.000	0.000	0.000
169	A	225	GLU	-1	-0.935	-0.944	65.184	-4.526	-4.526	0.000	0.000	0.000	0.000
170	A	226	LEU	0	-0.040	-0.030	68.934	0.046	0.046	0.000	0.000	0.000	0.000
171	A	227	TYR	0	0.001	0.002	62.691	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	228	PRO	0	0.009	-0.011	68.123	0.013	0.013	0.000	0.000	0.000	0.000
173	A	229	MET	0	-0.015	0.019	70.165	0.043	0.043	0.000	0.000	0.000	0.000
174	A	230	LEU	0	-0.005	-0.031	66.655	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	231	GLN	0	-0.014	0.003	67.914	0.095	0.095	0.000	0.000	0.000	0.000
176	A	232	GLN	0	-0.010	-0.010	66.628	-0.109	-0.109	0.000	0.000	0.000	0.000
177	A	233	GLN	0	0.002	0.014	68.641	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	234	PRO	0	-0.028	-0.011	66.615	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	235	ASP	-1	-0.825	-0.920	65.854	-4.748	-4.748	0.000	0.000	0.000	0.000
180	A	236	LYS	1	0.883	0.963	67.372	4.494	4.494	0.000	0.000	0.000	0.000
181	A	237	ARG	1	0.947	0.972	62.437	5.084	5.084	0.000	0.000	0.000	0.000
182	A	238	VAL	0	-0.020	-0.011	64.159	0.038	0.038	0.000	0.000	0.000	0.000
183	A	239	SER	0	-0.046	-0.017	61.829	-0.078	-0.078	0.000	0.000	0.000	0.000
184	A	240	TYR	0	-0.005	-0.016	61.451	-0.102	-0.102	0.000	0.000	0.000	0.000
185	A	241	VAL	0	0.025	0.017	62.875	0.102	0.102	0.000	0.000	0.000	0.000
186	A	242	ASP	-1	-0.824	-0.918	63.462	-5.097	-5.097	0.000	0.000	0.000	0.000
187	A	243	LEU	0	0.019	-0.003	63.574	0.098	0.098	0.000	0.000	0.000	0.000
188	A	244	ARG	1	0.862	0.943	61.248	5.229	5.229	0.000	0.000	0.000	0.000
189	A	245	TYR	0	-0.026	-0.001	66.630	0.028	0.028	0.000	0.000	0.000	0.000
190	A	246	GLU	-1	-0.896	-0.936	69.451	-4.494	-4.494	0.000	0.000	0.000	0.000
191	A	247	THR	0	0.010	0.002	72.037	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	248	GLY	0	0.031	0.009	72.421	0.015	0.015	0.000	0.000	0.000	0.000
193	A	249	ALA	0	-0.050	-0.025	68.142	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	250	ALA	0	0.007	0.014	68.924	0.075	0.075	0.000	0.000	0.000	0.000
195	A	251	ILE	0	0.009	0.003	67.798	-0.093	-0.093	0.000	0.000	0.000	0.000
196	A	252	GLY	0	0.035	0.024	66.976	0.068	0.068	0.000	0.000	0.000	0.000
197	A	253	TRP	0	-0.026	-0.036	66.634	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	254	ALA	0	0.031	0.009	63.552	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	255	PRO	0	-0.033	-0.019	64.371	0.058	0.058	0.000	0.000	0.000	0.000
200	A	256	VAL	0	-0.012	0.006	64.997	-0.082	-0.082	0.000	0.000	0.000	0.000
201	A	257	PHE	0	-0.030	-0.019	64.129	0.042	0.042	0.000	0.000	0.000	0.000
202	A	258	ILE	-1	-0.935	-0.954	66.087	-4.819	-4.819	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:PRO)