FMO DATABASE

FMODB ID: VZ7K1

Calculation Name: 1VIO-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 1,4-butanediol

Ligand 3-letter code: BU1

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VIO

Chain ID: A

ChEMBL ID:

UniProt ID: P45124

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2851359.206489
FMO2-HF: Nuclear repulsion	2759785.293672
FMO2-HF: Total energy	-91573.912817
FMO2-MP2: Total energy	-91842.261841

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-203.771	-198.73	17.727	-12.22	-10.55	-0.115

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.801 / q_NPA : 0.887

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	2	ARG	1	0.808	0.872	3.335	27.444	29.637	0.016	-1.145	-1.064	-0.004
41	A	40	GLN	0	-0.039	-0.013	1.762	-27.870	-30.742	11.555	-5.027	-3.656	-0.046
42	A	41	ILE	0	0.039	0.040	2.697	1.952	3.418	0.410	-0.718	-1.158	-0.009
43	A	42	SER	0	-0.057	-0.072	2.312	-31.729	-27.904	5.341	-4.911	-4.256	-0.054
44	A	43	GLN	0	-0.007	-0.025	3.970	4.271	4.234	0.000	-0.033	0.070	0.000
57	A	56	TRP	0	-0.048	-0.034	2.526	-4.424	-3.958	0.405	-0.386	-0.486	-0.002
4	A	3	LEU	0	0.103	0.069	5.975	1.270	1.270	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.799	-0.885	8.151	-25.026	-25.026	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.761	0.882	8.319	31.131	31.131	0.000	0.000	0.000	0.000
7	A	6	PHE	0	0.076	0.042	7.347	1.164	1.164	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.032	0.015	9.770	2.177	2.177	0.000	0.000	0.000	0.000
9	A	8	ALA	0	-0.085	-0.043	13.001	1.527	1.527	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.835	-0.927	11.334	-25.583	-25.583	0.000	0.000	0.000	0.000
11	A	10	ASN	0	-0.005	0.004	12.162	1.701	1.701	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.050	0.022	14.130	1.113	1.113	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.041	0.039	16.874	1.102	1.102	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.072	-0.032	17.456	1.145	1.145	0.000	0.000	0.000	0.000
15	A	14	THR	0	0.004	-0.024	17.776	-0.745	-0.745	0.000	0.000	0.000	0.000
16	A	15	ARG	1	1.053	1.003	15.770	16.584	16.584	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.040	-0.008	16.981	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	17	GLN	0	0.049	0.029	19.817	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.103	0.070	14.298	0.283	0.283	0.000	0.000	0.000	0.000
20	A	19	THR	0	-0.054	-0.044	15.963	-0.262	-0.262	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.857	0.932	16.857	13.783	13.783	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.088	0.050	17.609	0.380	0.380	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.025	0.029	12.215	0.265	0.265	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.920	0.946	16.301	16.121	16.121	0.000	0.000	0.000	0.000
25	A	24	GLN	0	-0.062	-0.047	19.036	0.565	0.565	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.036	-0.023	18.742	0.457	0.457	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.028	0.032	19.441	0.110	0.110	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.029	-0.008	13.009	-0.264	-0.264	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.839	0.888	14.886	15.002	15.002	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.020	-0.010	8.232	-1.418	-1.418	0.000	0.000	0.000	0.000
31	A	30	ASN	0	0.007	-0.003	10.205	0.963	0.963	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.080	0.055	13.938	0.981	0.981	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.957	-0.971	15.168	-16.283	-16.283	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.024	-0.020	15.130	-0.969	-0.969	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.007	0.001	10.737	-0.129	-0.129	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.924	0.968	14.153	14.275	14.275	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.049	-0.027	12.187	0.392	0.392	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.054	0.025	10.788	-1.325	-1.325	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.060	-0.042	8.623	-2.296	-2.296	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.041	0.022	6.771	-3.480	-3.480	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.933	-0.965	6.539	-26.084	-26.084	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.842	-0.870	6.336	-36.368	-36.368	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.843	-0.910	8.989	-19.931	-19.931	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.060	-0.038	8.029	0.384	0.384	0.000	0.000	0.000	0.000
49	A	48	TYR	0	0.036	0.009	12.039	1.271	1.271	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.032	-0.031	15.520	-0.569	-0.569	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.943	-0.984	17.453	-12.647	-12.647	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.837	-0.885	19.633	-13.491	-13.491	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.747	-0.840	19.815	-12.885	-12.885	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.014	0.008	14.495	-0.959	-0.959	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.070	-0.034	13.183	0.230	0.230	0.000	0.000	0.000	0.000
56	A	55	THR	0	0.019	0.009	12.929	-1.328	-1.328	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.053	-0.032	9.756	-0.670	-0.670	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.827	-0.899	12.148	-18.344	-18.344	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.941	-0.977	15.483	-17.320	-17.320	0.000	0.000	0.000	0.000
61	A	60	GLY	0	-0.040	0.000	18.567	0.625	0.625	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.034	-0.014	20.637	1.350	1.350	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.033	-0.047	22.369	-0.171	-0.171	0.000	0.000	0.000	0.000
64	A	63	PHE	0	0.004	0.005	24.148	0.435	0.435	0.000	0.000	0.000	0.000
65	A	64	MET	0	-0.037	-0.005	28.438	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.000	0.005	30.095	0.041	0.041	0.000	0.000	0.000	0.000
67	A	66	ASN	0	0.002	-0.003	32.418	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.760	0.879	32.402	9.140	9.140	0.000	0.000	0.000	0.000
69	A	68	PRO	0	0.106	0.056	34.713	0.186	0.186	0.000	0.000	0.000	0.000
70	A	69	GLN	0	-0.091	-0.057	36.498	-0.086	-0.086	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.003	0.001	37.561	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	71	CYS	0	-0.039	-0.003	32.544	-0.183	-0.183	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.031	0.006	29.060	0.071	0.071	0.000	0.000	0.000	0.000
74	A	73	CYS	0	-0.033	-0.004	27.824	-0.185	-0.185	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.035	-0.020	24.883	-0.426	-0.426	0.000	0.000	0.000	0.000
76	A	75	ASN	0	0.040	-0.009	20.340	0.031	0.031	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.914	-0.948	22.600	-12.410	-12.410	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.846	-0.910	24.665	-11.184	-11.184	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.004	0.009	27.972	0.375	0.375	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.996	-0.997	29.708	-9.443	-9.443	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.056	-0.039	31.914	0.435	0.435	0.000	0.000	0.000	0.000
82	A	81	PRO	0	0.024	0.031	30.562	-0.319	-0.319	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.016	-0.027	25.832	0.147	0.147	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.005	-0.013	26.765	0.284	0.284	0.000	0.000	0.000	0.000
85	A	84	TYR	0	0.005	-0.009	23.684	0.040	0.040	0.000	0.000	0.000	0.000
86	A	85	GLN	0	-0.055	-0.020	26.648	0.091	0.091	0.000	0.000	0.000	0.000
87	A	86	PHE	0	-0.018	-0.009	29.432	0.237	0.237	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.004	-0.007	25.782	0.018	0.018	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.878	-0.919	26.957	-10.757	-10.757	0.000	0.000	0.000	0.000
90	A	89	TYR	0	-0.007	0.000	20.826	-0.811	-0.811	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.040	-0.044	19.028	0.363	0.363	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.003	0.004	19.979	-0.643	-0.643	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.045	0.011	21.113	-0.422	-0.422	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.022	-0.001	18.881	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.782	0.877	14.405	18.529	18.529	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.026	0.004	17.736	-0.241	-0.241	0.000	0.000	0.000	0.000
97	A	96	HIS	1	0.777	0.902	17.822	16.010	16.010	0.000	0.000	0.000	0.000
98	A	97	SER	0	0.023	-0.025	21.232	0.518	0.518	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.055	-0.023	23.609	-0.481	-0.481	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.021	0.006	25.888	0.457	0.457	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.798	0.899	23.571	13.174	13.174	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.015	-0.018	29.105	0.273	0.273	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.808	-0.896	32.040	-9.179	-9.179	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.002	0.009	34.276	0.058	0.058	0.000	0.000	0.000	0.000
105	A	104	ASP	-1	-0.829	-0.910	35.141	-8.077	-8.077	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.083	-0.039	36.404	0.244	0.244	0.000	0.000	0.000	0.000
107	A	106	THR	0	0.051	0.037	36.451	-0.223	-0.223	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.055	0.036	37.512	0.016	0.016	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.007	0.004	33.386	-0.280	-0.280	0.000	0.000	0.000	0.000
110	A	109	VAL	0	0.011	0.010	28.610	-0.124	-0.124	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.023	0.021	28.133	0.044	0.044	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.011	-0.003	24.821	-0.271	-0.271	0.000	0.000	0.000	0.000
113	A	112	THR	0	-0.006	-0.029	21.467	0.104	0.104	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.728	-0.863	17.396	-16.878	-16.878	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.772	-0.844	17.301	-16.137	-16.137	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.039	0.005	17.181	0.665	0.665	0.000	0.000	0.000	0.000
117	A	116	GLN	0	-0.056	-0.022	16.622	1.739	1.739	0.000	0.000	0.000	0.000
118	A	117	TRP	0	-0.047	-0.033	20.252	0.547	0.547	0.000	0.000	0.000	0.000
119	A	118	SER	0	0.009	-0.006	20.930	0.402	0.402	0.000	0.000	0.000	0.000
120	A	119	HIS	0	-0.006	0.011	20.961	0.606	0.606	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.819	0.892	23.025	13.230	13.230	0.000	0.000	0.000	0.000
122	A	121	ILE	0	0.052	0.044	26.029	0.446	0.446	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.033	-0.033	24.923	0.339	0.339	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.039	-0.014	25.531	0.158	0.158	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.019	-0.009	27.058	0.338	0.338	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.822	0.914	25.995	12.015	12.015	0.000	0.000	0.000	0.000
127	A	126	HIS	0	0.033	0.027	26.910	0.147	0.147	0.000	0.000	0.000	0.000
128	A	127	HIS	0	-0.026	-0.014	31.187	0.195	0.195	0.000	0.000	0.000	0.000
129	A	128	CYS	-1	-0.731	-0.788	31.773	-9.555	-9.555	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.905	-0.970	33.855	-7.826	-7.826	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.708	0.797	31.129	9.827	9.827	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.021	-0.010	36.663	0.238	0.238	0.000	0.000	0.000	0.000
133	A	132	TYR	0	-0.008	-0.015	35.399	-0.248	-0.248	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.060	0.049	41.164	0.155	0.155	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.053	-0.043	43.367	-0.177	-0.177	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.013	0.008	45.591	0.105	0.105	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.029	-0.023	47.786	-0.158	-0.158	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.042	-0.026	50.201	0.071	0.071	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.912	-0.953	52.413	-5.770	-5.770	0.000	0.000	0.000	0.000
140	A	139	PRO	0	-0.025	-0.016	54.168	-0.085	-0.085	0.000	0.000	0.000	0.000
141	A	140	VAL	0	-0.011	0.000	52.597	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.879	-0.938	54.699	-5.631	-5.631	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.928	-0.969	55.242	-5.560	-5.560	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.075	-0.044	55.149	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	144	TYR	0	0.042	0.019	50.953	-0.158	-0.158	0.000	0.000	0.000	0.000
146	A	145	SER	0	0.048	0.018	50.474	-0.183	-0.183	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.005	0.014	50.789	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.027	0.008	50.097	-0.101	-0.101	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.073	-0.032	46.545	-0.186	-0.186	0.000	0.000	0.000	0.000
150	A	149	ALA	0	0.011	0.017	46.257	-0.163	-0.163	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.978	-1.001	47.625	-6.155	-6.155	0.000	0.000	0.000	0.000
152	A	151	GLY	0	-0.025	0.013	45.403	-0.083	-0.083	0.000	0.000	0.000	0.000
153	A	152	ILE	0	0.026	-0.002	44.870	0.125	0.125	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.038	-0.016	43.114	-0.210	-0.210	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.025	0.027	40.200	0.100	0.100	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.983	0.976	42.493	7.067	7.067	0.000	0.000	0.000	0.000
157	A	156	GLY	0	-0.011	-0.005	39.374	-0.135	-0.135	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.803	-0.861	37.385	-8.786	-8.786	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.904	0.937	36.189	8.648	8.648	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.906	-0.944	37.951	-8.311	-8.311	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.041	0.023	41.026	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	161	THR	0	0.025	0.010	40.368	-0.141	-0.141	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.823	0.908	37.361	8.596	8.596	0.000	0.000	0.000	0.000
164	A	163	PRO	0	-0.028	-0.009	41.299	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.006	0.006	42.740	-0.165	-0.165	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.902	0.953	43.336	7.511	7.511	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.004	-0.003	45.555	-0.120	-0.120	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.892	-0.938	48.036	-6.416	-6.416	0.000	0.000	0.000	0.000
169	A	168	ILE	0	0.005	-0.002	50.154	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.064	-0.019	48.761	0.053	0.053	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.814	-0.895	53.329	-5.866	-5.866	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.907	-0.960	55.053	-5.468	-5.468	0.000	0.000	0.000	0.000
173	A	172	TYR	0	-0.045	-0.015	53.298	0.026	0.026	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.053	-0.026	50.116	-0.291	-0.291	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.026	0.002	47.288	0.104	0.104	0.000	0.000	0.000	0.000
176	A	175	ASN	0	0.025	0.012	45.810	-0.269	-0.269	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.009	-0.016	42.609	0.095	0.095	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.022	-0.020	40.088	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	178	ILE	0	-0.013	-0.011	37.099	0.151	0.151	0.000	0.000	0.000	0.000
180	A	179	SER	0	0.031	0.022	36.612	-0.128	-0.128	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.765	-0.855	34.607	-8.681	-8.681	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.056	0.020	32.217	0.021	0.021	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.667	0.810	32.005	8.148	8.148	0.000	0.000	0.000	0.000
184	A	183	TYR	0	0.037	0.015	31.406	0.033	0.033	0.000	0.000	0.000	0.000
185	A	184	HIS	0	-0.002	-0.015	33.831	0.446	0.446	0.000	0.000	0.000	0.000
186	A	185	GLN	0	0.013	0.004	36.395	0.056	0.056	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.076	0.033	38.349	0.198	0.198	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.890	0.933	37.986	8.419	8.419	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.753	0.846	37.138	8.461	8.461	0.000	0.000	0.000	0.000
190	A	189	MET	0	-0.009	0.003	42.027	0.060	0.060	0.000	0.000	0.000	0.000
191	A	190	PHE	0	0.077	0.031	44.301	0.128	0.128	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.003	0.015	45.138	0.136	0.136	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.095	-0.052	45.985	0.131	0.131	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.060	-0.020	47.831	0.113	0.113	0.000	0.000	0.000	0.000
195	A	194	GLY	0	-0.021	0.001	50.270	0.120	0.120	0.000	0.000	0.000	0.000
196	A	195	ASN	0	0.024	0.015	50.384	0.016	0.016	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.924	0.945	46.790	6.509	6.509	0.000	0.000	0.000	0.000
198	A	197	VAL	0	0.001	0.005	43.324	0.053	0.053	0.000	0.000	0.000	0.000
199	A	198	VAL	0	-0.088	-0.055	45.888	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.029	0.029	44.743	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.064	-0.033	39.154	0.026	0.026	0.000	0.000	0.000	0.000
202	A	201	HIS	0	0.038	0.029	39.890	-0.134	-0.134	0.000	0.000	0.000	0.000
203	A	202	ARG	1	0.777	0.876	31.176	9.746	9.746	0.000	0.000	0.000	0.000
204	A	203	TRP	0	0.061	0.020	38.064	-0.157	-0.157	0.000	0.000	0.000	0.000
205	A	204	LYS	1	0.811	0.899	37.935	7.999	7.999	0.000	0.000	0.000	0.000
206	A	205	ILE	0	0.024	0.009	31.625	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.072	0.047	34.972	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.877	-0.932	35.800	-7.837	-7.837	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.044	-0.009	33.007	0.157	0.157	0.000	0.000	0.000	0.000
210	A	209	VAL	0	-0.017	-0.012	36.164	0.018	0.018	0.000	0.000	0.000	0.000
211	A	210	LEU	0	0.012	0.004	36.495	-0.225	-0.225	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.812	-0.870	37.509	-7.877	-7.877	0.000	0.000	0.000	0.000
213	A	212	GLU	-1	-0.925	-0.970	39.279	-7.385	-7.385	0.000	0.000	0.000	0.000
214	A	213	SER	0	-0.147	-0.091	40.962	0.137	0.137	0.000	0.000	0.000	0.000
215	A	214	LEU	0	-0.051	-0.009	35.494	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	215	GLU	-1	-0.875	-0.939	39.492	-7.173	-7.173	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.941	-0.992	38.298	-8.111	-8.111	0.000	0.000	0.000	0.000
218	A	217	GLY	0	-0.040	-0.025	34.876	0.058	0.058	0.000	0.000	0.000	0.000
219	A	218	GLU	-1	-0.911	-0.940	34.379	-8.383	-8.383	0.000	0.000	0.000	0.000
220	A	219	TYR	0	-0.024	-0.027	28.326	-0.095	-0.095	0.000	0.000	0.000	0.000
221	A	220	ARG	1	0.761	0.837	32.623	9.056	9.056	0.000	0.000	0.000	0.000
222	A	221	PRO	0	0.005	-0.004	29.379	-0.227	-0.227	0.000	0.000	0.000	0.000
223	A	222	LEU	0	-0.030	-0.004	28.830	0.404	0.404	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.032	-0.044	30.986	-0.070	-0.070	0.000	0.000	0.000	0.000
225	A	224	GLN	0	-0.007	-0.024	28.273	-0.184	-0.184	0.000	0.000	0.000	0.000
226	A	225	SER	0	-0.002	-0.001	31.875	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.766	-0.855	32.930	-9.037	-9.037	0.000	0.000	0.000	0.000
228	A	227	ILE	0	0.040	0.029	26.884	-0.065	-0.065	0.000	0.000	0.000	0.000
229	A	228	GLU	-1	-0.872	-0.940	29.466	-10.252	-10.252	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.793	0.893	31.182	8.683	8.683	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.050	-0.013	29.556	0.192	0.192	0.000	0.000	0.000	0.000
232	A	231	VAL	-1	-0.927	-0.928	27.034	-11.508	-11.508	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)