FMO DATABASE

FMODB ID: Y98L2

Calculation Name: 1VHO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cacodylate ion

Ligand 3-letter code: CAC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VHO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0D8

Base Structure: X-ray

Registration Date: 2025-10-03

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4871823.748526
FMO2-HF: Nuclear repulsion	4745488.388011
FMO2-HF: Total energy	-126335.360516
FMO2-MP2: Total energy	-126705.988872

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-111.664	-99.148	7.332	-6.6	-13.249	-0.077

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.905

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	5	THR	0	-0.010	-0.057	2.387	-7.000	-4.668	1.751	-1.666	-2.416	-0.024
4	A	6	GLY	0	0.055	0.028	4.655	3.440	3.604	-0.001	-0.010	-0.153	0.000
5	A	7	LYS	1	0.903	0.944	2.900	33.860	34.910	1.053	-0.417	-1.686	0.001
6	A	8	LEU	0	0.034	0.012	2.479	1.231	3.583	2.112	-1.087	-3.377	-0.007
7	A	9	LEU	0	-0.005	0.009	4.001	4.395	3.907	0.068	0.708	-0.288	0.000
9	A	11	GLU	-1	-0.859	-0.897	2.530	-45.312	-42.896	1.083	-1.458	-2.040	-0.021
26	A	28	TYR	0	-0.029	-0.047	2.390	-2.390	-1.451	0.946	-0.622	-1.264	-0.005
30	A	32	VAL	0	-0.024	-0.016	3.291	-2.937	-2.419	0.043	-0.102	-0.460	0.000
178	A	180	LYS	1	0.827	0.904	3.262	67.508	67.882	0.003	-0.101	-0.276	0.000
181	A	183	GLU	-1	-0.865	-0.917	2.754	-86.554	-83.695	0.274	-1.845	-1.289	-0.021
8	A	10	MET	0	-0.029	0.003	7.178	3.415	3.415	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.014	0.003	5.789	2.439	2.439	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.034	-0.019	8.055	2.351	2.351	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.018	-0.001	9.291	2.802	2.802	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.041	-0.010	7.404	1.428	1.428	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.767	-0.824	11.167	-15.251	-15.251	0.000	0.000	0.000	0.000
15	A	17	GLY	0	-0.022	-0.026	14.815	-0.252	-0.252	0.000	0.000	0.000	0.000
16	A	18	PRO	0	-0.019	-0.006	16.317	-0.169	-0.169	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.021	-0.047	19.695	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.044	0.028	21.641	0.479	0.479	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.064	-0.030	20.457	0.362	0.362	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.775	-0.889	16.071	-14.420	-14.420	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.019	-0.001	15.118	-1.126	-1.126	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.006	-0.001	12.390	-0.990	-0.990	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.012	0.016	10.580	-1.557	-1.557	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.011	0.011	10.397	-1.987	-1.987	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.030	-0.009	11.836	-1.209	-1.209	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.011	0.000	7.298	-3.094	-3.094	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.882	0.925	8.538	17.932	17.932	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.024	-0.007	7.817	-0.977	-0.977	0.000	0.000	0.000	0.000
31	A	33	ILE	0	0.007	-0.011	6.127	-3.601	-3.601	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.841	-0.900	9.212	-20.302	-20.302	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.048	-0.016	7.481	1.827	1.827	0.000	0.000	0.000	0.000
34	A	36	PHE	0	-0.068	-0.032	5.121	0.280	0.280	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.023	0.002	10.676	1.392	1.392	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.872	-0.929	14.085	-17.440	-17.440	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.874	-0.916	17.498	-13.645	-13.645	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.017	0.000	15.121	-0.739	-0.739	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.821	0.939	17.153	13.532	13.532	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.010	-0.005	18.407	-0.872	-0.872	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.022	-0.018	19.872	0.536	0.536	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.899	0.940	22.739	10.161	10.161	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.045	-0.036	23.754	0.774	0.774	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.023	0.020	20.275	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.008	-0.031	18.058	-0.929	-0.929	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.026	0.004	12.612	0.279	0.279	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.016	-0.014	16.447	-0.136	-0.136	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.025	0.017	15.262	0.090	0.090	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.069	-0.037	16.227	0.629	0.629	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.879	0.930	14.509	19.359	19.359	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.953	0.981	17.567	13.598	13.598	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.011	0.010	19.482	-0.852	-0.852	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.746	0.850	21.675	13.681	13.681	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.003	0.012	24.611	0.521	0.521	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.055	-0.031	26.013	0.379	0.379	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.060	0.046	26.726	0.453	0.453	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.788	0.893	24.399	11.728	11.728	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.007	0.009	20.035	0.336	0.336	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.010	-0.008	20.612	-0.523	-0.523	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.006	-0.009	15.557	0.227	0.227	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.026	0.000	18.207	-0.255	-0.255	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.027	0.016	14.889	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	65	HIS	1	0.873	0.935	17.011	14.196	14.196	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.030	-0.003	13.217	-0.998	-0.998	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.816	-0.878	14.864	-14.483	-14.483	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.773	-0.846	15.726	-17.136	-17.136	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.023	0.013	18.685	0.508	0.508	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.031	0.004	21.395	-0.377	-0.377	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.039	-0.022	23.578	0.304	0.304	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.020	0.026	26.308	-0.250	-0.250	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.002	0.004	28.955	0.221	0.221	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.046	-0.054	31.477	0.078	0.078	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.843	0.904	34.624	7.429	7.429	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.005	0.002	35.393	-0.156	-0.156	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.834	-0.901	38.012	-6.886	-6.886	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.026	-0.021	41.059	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.032	-0.008	39.442	0.169	0.169	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.030	0.018	37.118	-0.167	-0.167	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.014	0.016	33.314	0.112	0.112	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.831	0.904	34.262	7.573	7.573	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.018	-0.021	28.057	-0.129	-0.129	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.818	-0.887	31.326	-8.042	-8.042	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.004	-0.005	28.163	-0.272	-0.272	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.019	0.006	25.131	0.284	0.284	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.010	0.010	27.853	0.102	0.102	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.018	0.003	29.104	0.243	0.243	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.035	-0.028	31.860	0.209	0.209	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.767	-0.873	31.447	-8.860	-8.860	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.005	-0.004	28.000	0.108	0.108	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.811	0.885	30.586	8.528	8.528	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.003	-0.002	31.690	0.072	0.072	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.015	-0.019	27.038	-0.207	-0.207	0.000	0.000	0.000	0.000
93	A	95	TYR	0	0.036	0.020	25.203	-0.456	-0.456	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.010	0.000	24.401	-0.510	-0.510	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.005	0.000	26.179	0.340	0.340	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.848	0.912	21.268	12.636	12.636	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.012	-0.001	23.202	-0.359	-0.359	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.742	0.840	14.703	15.656	15.656	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.007	-0.003	22.521	-0.154	-0.154	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.049	-0.049	16.924	0.083	0.083	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.031	0.020	23.515	0.432	0.432	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.888	0.926	25.854	8.470	8.470	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.027	-0.008	27.776	0.334	0.334	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.053	0.042	23.280	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.051	-0.016	18.398	0.200	0.200	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.748	-0.867	22.844	-9.613	-9.613	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.888	0.930	18.974	12.016	12.016	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.040	0.031	25.380	0.382	0.382	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.017	-0.013	26.590	-0.424	-0.424	0.000	0.000	0.000	0.000
110	A	112	ILE	0	0.021	0.013	27.579	0.250	0.250	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.001	0.006	30.756	0.026	0.026	0.000	0.000	0.000	0.000
112	A	114	MET	0	-0.083	-0.026	31.405	0.191	0.191	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.014	-0.010	34.654	0.029	0.029	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.024	0.014	37.333	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.058	-0.042	37.722	0.171	0.171	0.000	0.000	0.000	0.000
116	A	118	HIS	0	0.037	0.022	40.867	0.040	0.040	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.037	-0.013	44.275	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.026	0.025	43.515	0.199	0.199	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.792	-0.886	48.057	-5.795	-5.795	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.039	-0.047	50.801	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.845	-0.906	52.023	-5.566	-5.566	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.002	-0.023	47.251	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.885	0.943	46.692	5.994	5.994	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.808	0.892	47.274	5.562	5.562	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.855	0.932	43.549	6.691	6.691	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.035	-0.011	41.153	-0.130	-0.130	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.010	0.006	38.683	0.104	0.104	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.007	-0.008	41.360	0.085	0.085	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.045	-0.030	38.783	-0.160	-0.160	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.910	-0.953	38.407	-7.506	-7.506	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.802	-0.877	36.961	-7.546	-7.546	0.000	0.000	0.000	0.000
132	A	134	ILE	0	-0.013	0.001	30.545	-0.098	-0.098	0.000	0.000	0.000	0.000
133	A	135	PHE	0	0.031	0.015	33.769	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.019	0.003	29.528	-0.215	-0.215	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.734	-0.841	33.015	-7.447	-7.447	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.007	-0.024	33.138	-0.164	-0.164	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.124	-0.082	35.051	0.024	0.024	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.037	-0.023	32.801	0.073	0.073	0.000	0.000	0.000	0.000
139	A	141	CYS	0	-0.073	0.000	30.743	-0.292	-0.292	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.919	-0.949	28.654	-8.877	-8.877	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.784	0.876	30.233	9.046	9.046	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.015	-0.006	32.523	0.038	0.038	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.020	0.006	29.473	-0.272	-0.272	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.819	0.886	29.620	9.352	9.352	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.030	0.008	31.976	-0.194	-0.194	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.022	-0.012	31.039	0.066	0.066	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.802	-0.879	27.754	-9.767	-9.767	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.022	0.016	22.766	0.110	0.110	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.025	-0.009	23.833	-0.248	-0.248	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.047	0.020	18.425	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.057	0.029	19.674	0.316	0.316	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.835	-0.910	18.839	-13.881	-13.881	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.030	-0.017	16.413	0.917	0.917	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.046	-0.021	13.601	-0.443	-0.443	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.003	-0.002	11.079	0.626	0.626	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.050	-0.033	12.353	-0.283	-0.283	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.846	-0.942	8.541	-27.931	-27.931	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.030	-0.028	12.894	1.239	1.239	0.000	0.000	0.000	0.000
159	A	161	ASN	0	0.000	0.000	16.046	-0.454	-0.454	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.025	0.011	13.433	0.315	0.315	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.802	0.905	13.508	16.500	16.500	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.034	0.022	8.834	-0.238	-0.238	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.040	-0.021	12.200	0.937	0.937	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.012	-0.006	14.293	-0.577	-0.577	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.840	0.915	14.245	17.550	17.550	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.065	0.045	14.596	-1.145	-1.145	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.019	0.004	11.873	-0.932	-0.932	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.819	-0.888	14.718	-15.944	-15.944	0.000	0.000	0.000	0.000
169	A	171	ASN	0	0.032	0.010	15.531	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.751	0.849	10.669	17.750	17.750	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.009	-0.011	10.357	-2.482	-2.482	0.000	0.000	0.000	0.000
172	A	174	SER	0	0.019	0.012	11.662	-1.823	-1.823	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.035	-0.015	9.919	-0.428	-0.428	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.028	0.008	7.494	-2.093	-2.093	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.025	-0.013	8.096	-3.708	-3.708	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.020	0.008	9.963	-1.675	-1.675	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.006	0.005	5.020	-0.377	-0.377	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.020	0.002	6.928	1.080	1.080	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.020	0.007	9.470	1.423	1.423	0.000	0.000	0.000	0.000
182	A	184	PHE	0	-0.068	-0.045	6.304	2.463	2.463	0.000	0.000	0.000	0.000
183	A	185	LEU	0	0.025	0.012	9.490	2.380	2.380	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.817	0.916	9.956	26.560	26.560	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.854	0.937	10.012	26.751	26.751	0.000	0.000	0.000	0.000
186	A	188	TYR	0	0.005	0.001	13.296	0.932	0.932	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.823	-0.885	16.553	-14.151	-14.151	0.000	0.000	0.000	0.000
188	A	190	HIS	0	-0.015	0.003	16.490	-0.259	-0.259	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.017	0.002	20.177	0.149	0.149	0.000	0.000	0.000	0.000
190	A	192	TRP	0	-0.002	-0.005	21.512	0.225	0.225	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.822	-0.913	21.141	-14.089	-14.089	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.021	-0.019	16.313	0.210	0.210	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.039	0.024	18.629	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.025	-0.012	13.167	0.092	0.092	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.001	0.000	16.227	-0.203	-0.203	0.000	0.000	0.000	0.000
196	A	198	PHE	0	-0.008	-0.016	10.929	-0.405	-0.405	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.021	-0.006	15.715	0.462	0.462	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.034	-0.019	18.114	-0.451	-0.451	0.000	0.000	0.000	0.000
199	A	201	GLN	0	-0.003	-0.015	19.800	0.331	0.331	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.926	-0.960	22.729	-10.609	-10.609	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.796	-0.818	22.352	-12.184	-12.184	0.000	0.000	0.000	0.000
202	A	204	THR	0	-0.033	-0.031	25.367	0.131	0.131	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.041	0.024	25.997	0.328	0.328	0.000	0.000	0.000	0.000
204	A	206	CYS	0	-0.050	-0.032	22.971	-0.333	-0.333	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.011	0.006	23.947	-0.339	-0.339	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.012	0.020	26.637	0.043	0.043	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.027	0.019	21.385	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.023	-0.015	22.016	-0.281	-0.281	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.014	-0.022	23.643	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	GLY	0	-0.014	0.007	25.344	0.254	0.254	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.041	-0.021	22.275	-0.118	-0.118	0.000	0.000	0.000	0.000
212	A	214	TYR	0	-0.112	-0.117	20.598	0.045	0.045	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.907	-0.944	25.921	-10.083	-10.083	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.043	-0.026	24.382	0.106	0.106	0.000	0.000	0.000	0.000
215	A	217	ASN	0	0.032	0.017	28.749	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.027	-0.006	25.246	0.099	0.099	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.820	-0.903	27.297	-10.786	-10.786	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.055	-0.038	25.265	0.275	0.275	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.016	0.015	23.390	-0.473	-0.473	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.045	-0.030	20.029	0.365	0.365	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.005	0.008	20.319	-0.712	-0.712	0.000	0.000	0.000	0.000
222	A	224	MET	0	-0.052	-0.019	15.879	-0.420	-0.420	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.739	-0.874	18.986	-13.090	-13.090	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.055	-0.015	17.704	-0.863	-0.863	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.038	-0.047	20.541	0.783	0.783	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.017	-0.032	22.061	-0.528	-0.528	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.041	0.041	24.565	0.243	0.243	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.031	-0.017	28.282	-0.179	-0.179	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.816	-0.891	30.746	-9.556	-9.556	0.000	0.000	0.000	0.000
230	A	232	PRO	0	-0.005	0.005	33.674	0.092	0.092	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.046	-0.027	37.214	0.013	0.013	0.000	0.000	0.000	0.000
232	A	234	PHE	0	-0.033	-0.029	33.978	0.077	0.077	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.013	0.009	34.501	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.813	-0.899	30.128	-10.555	-10.555	0.000	0.000	0.000	0.000
235	A	237	HIS	1	0.763	0.855	28.921	10.873	10.873	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.009	0.029	22.926	-0.227	-0.227	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.878	-0.942	23.073	-11.973	-11.973	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.050	-0.024	17.675	-0.454	-0.454	0.000	0.000	0.000	0.000
239	A	241	GLY	0	-0.050	-0.044	17.125	0.343	0.343	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.796	0.900	18.097	12.637	12.637	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.030	0.025	18.202	0.376	0.376	0.000	0.000	0.000	0.000
242	A	244	PRO	0	-0.039	-0.014	17.166	0.512	0.512	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.000	0.002	19.305	0.638	0.638	0.000	0.000	0.000	0.000
244	A	246	ILE	0	-0.001	-0.005	22.729	-0.173	-0.173	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.055	0.028	24.713	0.436	0.436	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.078	-0.051	26.961	0.101	0.101	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.053	0.045	30.346	0.375	0.375	0.000	0.000	0.000	0.000
248	A	250	PRO	0	-0.038	-0.035	32.326	-0.100	-0.100	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.013	-0.001	30.150	0.183	0.183	0.000	0.000	0.000	0.000
250	A	252	VAL	0	-0.046	-0.001	28.075	-0.193	-0.193	0.000	0.000	0.000	0.000
251	A	253	ASP	-1	-0.813	-0.905	29.848	-9.745	-9.745	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.900	0.915	30.006	9.902	9.902	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.024	-0.007	31.567	-0.176	-0.176	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.017	-0.009	25.392	-0.145	-0.145	0.000	0.000	0.000	0.000
255	A	257	VAL	0	0.029	0.009	26.585	-0.394	-0.394	0.000	0.000	0.000	0.000
256	A	258	GLN	0	0.006	0.006	27.141	-0.246	-0.246	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.936	0.976	27.109	10.381	10.381	0.000	0.000	0.000	0.000
258	A	260	ILE	0	0.019	0.013	21.820	-0.343	-0.343	0.000	0.000	0.000	0.000
259	A	261	ILE	0	0.026	0.018	23.476	-0.447	-0.447	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.842	-0.918	25.597	-10.735	-10.735	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.011	0.007	20.900	-0.144	-0.144	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.027	-0.003	20.968	-0.454	-0.454	0.000	0.000	0.000	0.000
263	A	265	LYS	1	0.897	0.951	22.031	10.352	10.352	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.826	0.911	24.107	12.799	12.799	0.000	0.000	0.000	0.000
265	A	267	HIS	1	0.785	0.879	19.050	14.978	14.978	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.009	-0.001	19.660	-0.454	-0.454	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.010	0.011	17.354	-0.671	-0.671	0.000	0.000	0.000	0.000
268	A	270	SER	0	-0.037	-0.010	19.535	0.995	0.995	0.000	0.000	0.000	0.000
269	A	271	LEU	0	-0.013	-0.021	20.330	-0.714	-0.714	0.000	0.000	0.000	0.000
270	A	272	GLN	0	0.018	0.011	21.267	1.083	1.083	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-0.879	-0.929	24.924	-11.259	-11.259	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.751	-0.871	25.287	-12.164	-12.164	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.032	-0.015	28.857	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	276	VAL	0	-0.025	-0.025	30.681	0.257	0.257	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.041	0.029	26.986	-0.280	-0.280	0.000	0.000	0.000	0.000
276	A	278	GLY	0	-0.022	-0.014	25.994	0.380	0.380	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.795	0.854	25.667	11.216	11.216	0.000	0.000	0.000	0.000
278	A	280	SER	0	-0.028	0.011	21.392	0.269	0.269	0.000	0.000	0.000	0.000
279	A	281	GLY	0	0.013	0.016	23.805	0.240	0.240	0.000	0.000	0.000	0.000
280	A	282	THR	0	-0.045	-0.019	24.630	0.429	0.429	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.857	-0.920	25.687	-11.440	-11.440	0.000	0.000	0.000	0.000
282	A	284	THR	0	-0.082	-0.048	27.474	0.352	0.352	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.742	-0.873	23.436	-12.851	-12.851	0.000	0.000	0.000	0.000
284	A	286	PHE	0	0.025	-0.006	25.441	0.094	0.094	0.000	0.000	0.000	0.000
285	A	287	VAL	0	-0.010	0.006	28.968	0.250	0.250	0.000	0.000	0.000	0.000
286	A	288	GLN	0	-0.005	-0.016	28.370	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	289	LEU	0	0.024	0.013	25.487	0.156	0.156	0.000	0.000	0.000	0.000
288	A	290	VAL	0	0.005	-0.003	30.118	0.183	0.183	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.864	0.936	32.895	9.544	9.544	0.000	0.000	0.000	0.000
290	A	292	ASN	0	-0.013	-0.006	32.102	0.400	0.400	0.000	0.000	0.000	0.000
291	A	293	GLY	0	0.009	0.016	33.754	-0.048	-0.048	0.000	0.000	0.000	0.000
292	A	294	VAL	0	-0.025	0.001	27.441	-0.073	-0.073	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.946	0.994	28.610	10.732	10.732	0.000	0.000	0.000	0.000
294	A	296	THR	0	0.027	0.000	25.800	-0.556	-0.556	0.000	0.000	0.000	0.000
295	A	297	SER	0	-0.027	-0.013	24.060	0.437	0.437	0.000	0.000	0.000	0.000
296	A	298	LEU	0	0.046	0.026	23.563	-0.270	-0.270	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.045	-0.022	19.668	0.184	0.184	0.000	0.000	0.000	0.000
298	A	300	SER	0	0.000	-0.001	19.925	-0.739	-0.739	0.000	0.000	0.000	0.000
299	A	301	ILE	0	-0.006	-0.009	14.727	-0.311	-0.311	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.001	0.004	17.442	0.661	0.661	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.018	-0.007	17.100	-0.906	-0.906	0.000	0.000	0.000	0.000
302	A	304	LYS	1	0.887	0.956	19.237	13.018	13.018	0.000	0.000	0.000	0.000
303	A	305	TYR	0	0.025	-0.009	20.481	-0.041	-0.041	0.000	0.000	0.000	0.000
304	A	306	MET	0	0.071	0.043	21.925	-0.427	-0.427	0.000	0.000	0.000	0.000
305	A	307	HIS	0	0.017	0.011	22.023	0.769	0.769	0.000	0.000	0.000	0.000
306	A	308	THR	0	-0.035	-0.013	22.435	0.404	0.404	0.000	0.000	0.000	0.000
307	A	309	PRO	0	-0.001	-0.013	20.367	-0.577	-0.577	0.000	0.000	0.000	0.000
308	A	310	VAL	0	-0.039	-0.019	18.841	-0.690	-0.690	0.000	0.000	0.000	0.000
309	A	311	GLU	0	-0.025	-0.027	17.643	-0.059	-0.059	0.000	0.000	0.000	0.000
310	A	312	MET	0	-0.014	-0.008	16.292	-0.523	-0.523	0.000	0.000	0.000	0.000
311	A	313	VAL	0	0.052	0.023	12.205	0.599	0.599	0.000	0.000	0.000	0.000
312	A	314	ASP	-1	-0.712	-0.835	13.731	-20.169	-20.169	0.000	0.000	0.000	0.000
313	A	315	PRO	0	0.012	0.005	8.381	-0.259	-0.259	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.893	0.922	10.493	17.698	17.698	0.000	0.000	0.000	0.000
315	A	317	ASP	-1	-0.760	-0.874	12.854	-17.537	-17.537	0.000	0.000	0.000	0.000
316	A	318	VAL	0	0.002	-0.005	9.301	0.296	0.296	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.868	-0.901	7.456	-39.452	-39.452	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.772	-0.857	10.698	-19.882	-19.882	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.013	0.011	14.139	0.924	0.924	0.000	0.000	0.000	0.000
320	A	322	ALA	0	0.024	0.010	9.910	0.737	0.737	0.000	0.000	0.000	0.000
321	A	323	ARG	1	0.732	0.819	11.931	20.120	20.120	0.000	0.000	0.000	0.000
322	A	324	LEU	0	-0.011	0.008	13.070	0.945	0.945	0.000	0.000	0.000	0.000
323	A	325	LEU	0	0.028	0.005	14.585	0.899	0.899	0.000	0.000	0.000	0.000
324	A	326	SER	0	-0.054	-0.040	12.544	0.429	0.429	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.016	-0.017	14.694	1.012	1.012	0.000	0.000	0.000	0.000
326	A	328	VAL	0	-0.015	-0.009	17.706	1.028	1.028	0.000	0.000	0.000	0.000
327	A	329	ALA	0	0.029	0.015	17.662	0.768	0.768	0.000	0.000	0.000	0.000
328	A	330	VAL	0	-0.064	-0.044	17.646	0.522	0.522	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.830	-0.901	20.476	-13.242	-13.242	0.000	0.000	0.000	0.000
330	A	332	LEU	0	-0.045	-0.005	23.196	0.551	0.551	0.000	0.000	0.000	0.000
331	A	333	GLU	-2	-1.853	-1.911	25.007	-21.606	-21.606	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)