FMO DATABASE

FMODB ID: 2G6GR

Calculation Name: 1VRP-A-Xray549

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate | nitrate ion | (diaminomethyl-methyl-amino)-acetic acid | magnesium ion

Ligand 3-letter code: ADP | NO3 | IOM | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VRP

Chain ID: A

ChEMBL ID:

UniProt ID: P04414

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	370
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6218203.061342
FMO2-HF: Nuclear repulsion	6070500.452239
FMO2-HF: Total energy	-147702.609103
FMO2-MP2: Total energy	-148127.983254

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-178.473	-166.93	1.408	-6.069	-6.881	-0.054

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.893 / q_NPA : 0.937

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	14	TYR	0	0.037	0.030	2.247	7.156	10.946	0.476	-1.843	-2.423	-0.005
4	A	15	SER	0	-0.025	-0.040	3.602	-7.118	-6.583	0.014	-0.237	-0.312	-0.001
8	A	19	GLU	-1	-0.853	-0.937	2.417	-94.112	-88.750	0.819	-3.424	-2.757	-0.045
32	A	43	ARG	1	0.875	0.943	3.532	53.466	54.688	0.092	-0.373	-0.941	-0.002
33	A	44	ASP	-1	-0.982	-0.981	3.587	-37.463	-36.890	0.008	-0.185	-0.396	-0.001
34	A	45	LYS	1	0.862	0.944	4.465	22.670	22.731	-0.001	-0.007	-0.052	0.000
5	A	16	ALA	0	-0.011	-0.021	5.913	-3.010	-3.010	0.000	0.000	0.000	0.000
6	A	17	ALA	0	0.013	-0.002	7.193	1.576	1.576	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.864	-0.906	6.901	-34.703	-34.703	0.000	0.000	0.000	0.000
9	A	20	PHE	0	-0.058	-0.005	6.830	2.236	2.236	0.000	0.000	0.000	0.000
10	A	21	PRO	0	0.006	0.011	10.156	1.126	1.126	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.847	-0.905	12.868	-15.583	-15.583	0.000	0.000	0.000	0.000
12	A	23	LEU	0	-0.004	-0.008	15.406	0.621	0.621	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.077	-0.069	18.432	1.194	1.194	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.895	0.943	21.384	14.452	14.452	0.000	0.000	0.000	0.000
15	A	26	HIS	0	-0.023	0.007	19.060	0.988	0.988	0.000	0.000	0.000	0.000
16	A	27	ASN	0	-0.067	-0.042	22.941	0.515	0.515	0.000	0.000	0.000	0.000
17	A	28	ASN	0	0.007	-0.018	20.117	0.044	0.044	0.000	0.000	0.000	0.000
18	A	29	HIS	0	0.042	0.001	22.615	-0.324	-0.324	0.000	0.000	0.000	0.000
19	A	30	MET	0	-0.030	0.015	16.200	-0.270	-0.270	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.040	0.005	18.310	-0.515	-0.515	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.765	0.887	19.481	11.465	11.465	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.013	-0.001	19.369	0.164	0.164	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.000	0.004	12.184	-0.336	-0.336	0.000	0.000	0.000	0.000
24	A	35	THR	0	0.043	0.017	15.781	-0.245	-0.245	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.040	0.010	10.770	-1.005	-1.005	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.864	-0.936	11.652	-20.358	-20.358	0.000	0.000	0.000	0.000
27	A	38	ILE	0	-0.006	0.004	12.437	-0.757	-0.757	0.000	0.000	0.000	0.000
28	A	39	TYR	0	-0.028	-0.046	6.151	-1.750	-1.750	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.791	0.880	7.912	18.769	18.769	0.000	0.000	0.000	0.000
30	A	41	LYS	0	-0.049	-0.013	7.887	-1.838	-1.838	0.000	0.000	0.000	0.000
31	A	42	LEU	0	0.006	-0.004	8.873	0.467	0.467	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.928	-0.965	7.775	-25.879	-25.879	0.000	0.000	0.000	0.000
36	A	47	THR	0	-0.073	-0.070	9.503	1.026	1.026	0.000	0.000	0.000	0.000
37	A	48	PRO	0	0.022	0.003	12.736	-0.635	-0.635	0.000	0.000	0.000	0.000
38	A	49	SER	0	-0.072	-0.051	15.287	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	50	GLY	0	0.043	0.024	10.921	0.051	0.051	0.000	0.000	0.000	0.000
40	A	51	PHE	0	-0.074	-0.048	10.927	-0.914	-0.914	0.000	0.000	0.000	0.000
41	A	52	THR	0	0.055	-0.011	6.634	-0.374	-0.374	0.000	0.000	0.000	0.000
42	A	53	LEU	0	0.020	0.006	7.799	2.009	2.009	0.000	0.000	0.000	0.000
43	A	54	ASP	-1	-0.809	-0.894	6.246	-36.721	-36.721	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.863	-0.909	9.412	-23.816	-23.816	0.000	0.000	0.000	0.000
45	A	56	ILE	0	-0.062	-0.017	11.967	2.089	2.089	0.000	0.000	0.000	0.000
46	A	57	ILE	0	0.016	-0.009	11.040	1.857	1.857	0.000	0.000	0.000	0.000
47	A	58	GLN	0	0.002	0.014	12.466	-0.674	-0.674	0.000	0.000	0.000	0.000
48	A	59	THR	0	-0.032	-0.036	14.755	0.894	0.894	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.013	-0.004	17.578	0.920	0.920	0.000	0.000	0.000	0.000
50	A	61	VAL	0	-0.009	0.009	13.174	0.441	0.441	0.000	0.000	0.000	0.000
51	A	62	ASP	-1	-0.849	-0.911	16.592	-18.365	-18.365	0.000	0.000	0.000	0.000
52	A	63	ASN	0	-0.124	-0.078	18.806	1.440	1.440	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.040	0.025	21.953	0.060	0.060	0.000	0.000	0.000	0.000
54	A	65	GLY	0	-0.002	0.003	23.085	0.263	0.263	0.000	0.000	0.000	0.000
55	A	66	HIS	0	0.022	-0.004	26.429	0.146	0.146	0.000	0.000	0.000	0.000
56	A	67	PRO	0	0.026	0.011	29.490	0.068	0.068	0.000	0.000	0.000	0.000
57	A	68	PHE	0	-0.039	-0.014	30.744	0.166	0.166	0.000	0.000	0.000	0.000
58	A	69	ILE	0	-0.072	-0.038	30.296	0.242	0.242	0.000	0.000	0.000	0.000
59	A	70	MET	0	0.024	0.037	25.346	-0.306	-0.306	0.000	0.000	0.000	0.000
60	A	71	THR	0	-0.021	-0.007	24.684	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.019	-0.017	21.604	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.014	0.014	20.258	-0.271	-0.271	0.000	0.000	0.000	0.000
63	A	74	CYS	0	0.002	0.008	16.963	-0.651	-0.651	0.000	0.000	0.000	0.000
64	A	75	VAL	0	-0.027	-0.022	17.391	1.149	1.149	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.026	0.020	17.150	-0.902	-0.902	0.000	0.000	0.000	0.000
66	A	77	GLY	0	0.049	-0.008	16.904	0.446	0.446	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.750	-0.838	16.391	-16.337	-16.337	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.846	-0.942	19.514	-11.231	-11.231	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.834	-0.935	17.319	-14.042	-14.042	0.000	0.000	0.000	0.000
70	A	81	CYS	0	-0.101	0.005	15.675	-0.699	-0.699	0.000	0.000	0.000	0.000
71	A	82	TYR	0	-0.013	-0.034	16.513	-0.444	-0.444	0.000	0.000	0.000	0.000
72	A	83	GLU	-1	-0.993	-0.995	18.541	-12.328	-12.328	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.031	-0.030	12.302	0.063	0.063	0.000	0.000	0.000	0.000
74	A	85	PHE	0	0.004	-0.002	9.238	-0.451	-0.451	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.940	0.993	14.477	13.837	13.837	0.000	0.000	0.000	0.000
76	A	87	ASP	-1	-0.824	-0.915	15.053	-16.601	-16.601	0.000	0.000	0.000	0.000
77	A	88	LEU	0	-0.016	0.007	14.047	0.099	0.099	0.000	0.000	0.000	0.000
78	A	89	PHE	0	0.010	-0.017	16.012	0.798	0.798	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.843	-0.929	19.327	-11.952	-11.952	0.000	0.000	0.000	0.000
80	A	91	PRO	0	0.004	0.008	19.990	0.599	0.599	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.011	0.006	19.427	0.467	0.467	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.056	-0.031	22.420	0.545	0.545	0.000	0.000	0.000	0.000
83	A	94	GLU	-1	-0.903	-0.953	25.008	-10.235	-10.235	0.000	0.000	0.000	0.000
84	A	95	ASP	-1	-0.810	-0.895	25.265	-10.977	-10.977	0.000	0.000	0.000	0.000
85	A	96	ARG	1	0.809	0.906	26.066	10.581	10.581	0.000	0.000	0.000	0.000
86	A	97	HIS	0	-0.084	-0.059	27.366	0.639	0.639	0.000	0.000	0.000	0.000
87	A	98	GLY	0	-0.031	0.002	30.469	0.286	0.286	0.000	0.000	0.000	0.000
88	A	99	GLY	0	-0.006	-0.011	30.540	0.301	0.301	0.000	0.000	0.000	0.000
89	A	100	TYR	0	-0.091	-0.062	28.611	0.261	0.261	0.000	0.000	0.000	0.000
90	A	101	LYS	1	1.013	1.007	28.143	8.751	8.751	0.000	0.000	0.000	0.000
91	A	102	PRO	0	0.000	-0.011	24.557	0.160	0.160	0.000	0.000	0.000	0.000
92	A	103	THR	0	-0.032	-0.014	26.548	0.029	0.029	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.892	-0.929	30.009	-8.806	-8.806	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.927	0.956	30.679	8.397	8.397	0.000	0.000	0.000	0.000
95	A	106	HIS	0	0.026	0.028	32.271	0.065	0.065	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.848	0.918	34.164	7.503	7.503	0.000	0.000	0.000	0.000
97	A	108	THR	0	0.030	0.004	35.764	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.816	-0.904	37.917	-6.749	-6.749	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.009	-0.011	38.745	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	111	ASN	0	0.019	0.006	42.769	0.127	0.127	0.000	0.000	0.000	0.000
101	A	112	GLN	0	-0.003	-0.022	46.442	0.099	0.099	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.961	-0.970	48.038	-5.785	-5.785	0.000	0.000	0.000	0.000
103	A	114	ASN	0	-0.080	-0.048	46.560	0.228	0.228	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.047	-0.007	47.411	0.014	0.014	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.866	0.931	49.874	6.147	6.147	0.000	0.000	0.000	0.000
106	A	117	GLY	0	0.052	0.029	53.092	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.061	0.002	52.099	-0.117	-0.117	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.985	-1.006	52.716	-5.629	-5.629	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.890	-0.943	55.317	-5.530	-5.530	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.035	-0.005	50.758	0.024	0.024	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.752	-0.876	55.199	-5.312	-5.312	0.000	0.000	0.000	0.000
112	A	123	PRO	0	0.031	0.013	56.295	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	124	ASN	0	-0.083	-0.036	57.328	0.003	0.003	0.000	0.000	0.000	0.000
114	A	125	TYR	0	-0.075	-0.046	54.884	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.020	-0.011	50.900	-0.144	-0.144	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.049	0.006	51.617	0.078	0.078	0.000	0.000	0.000	0.000
117	A	128	SER	0	-0.067	-0.045	48.262	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	129	SER	0	0.018	0.018	47.721	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.940	0.962	38.281	7.848	7.848	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.016	0.004	40.731	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.833	0.909	33.003	9.102	9.102	0.000	0.000	0.000	0.000
122	A	133	THR	0	-0.023	-0.020	34.246	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.025	0.038	31.284	0.041	0.041	0.000	0.000	0.000	0.000
124	A	135	ARG	1	0.868	0.937	31.291	8.914	8.914	0.000	0.000	0.000	0.000
125	A	136	SER	0	0.065	0.018	26.320	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	137	ILE	0	-0.050	-0.035	27.734	0.339	0.339	0.000	0.000	0.000	0.000
127	A	138	LYS	1	0.965	0.980	26.276	9.474	9.474	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.014	0.005	23.726	0.237	0.237	0.000	0.000	0.000	0.000
129	A	140	ILE	0	-0.076	-0.036	23.485	0.070	0.070	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.058	0.034	19.155	0.031	0.031	0.000	0.000	0.000	0.000
131	A	142	LEU	0	-0.011	0.001	20.643	0.660	0.660	0.000	0.000	0.000	0.000
132	A	143	PRO	0	0.006	-0.007	21.124	-0.599	-0.599	0.000	0.000	0.000	0.000
133	A	144	PRO	0	0.013	0.009	18.494	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	145	HIS	1	0.869	0.939	13.253	18.729	18.729	0.000	0.000	0.000	0.000
135	A	146	CYS	0	-0.094	0.010	18.115	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	147	SER	0	0.040	-0.010	20.559	0.122	0.122	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.925	0.928	21.825	13.175	13.175	0.000	0.000	0.000	0.000
138	A	149	GLY	0	-0.013	0.001	24.672	0.462	0.462	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.734	-0.845	21.173	-13.193	-13.193	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.848	0.927	23.785	12.551	12.551	0.000	0.000	0.000	0.000
141	A	152	ARG	1	0.864	0.884	27.336	10.657	10.657	0.000	0.000	0.000	0.000
142	A	153	LEU	0	-0.031	0.006	27.455	0.385	0.385	0.000	0.000	0.000	0.000
143	A	154	VAL	0	0.020	0.011	27.987	0.336	0.336	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.823	-0.888	30.748	-8.808	-8.808	0.000	0.000	0.000	0.000
145	A	156	LYS	1	0.929	0.966	33.257	8.497	8.497	0.000	0.000	0.000	0.000
146	A	157	LEU	0	-0.008	-0.004	31.284	0.259	0.259	0.000	0.000	0.000	0.000
147	A	158	CYS	0	-0.056	-0.028	34.039	0.198	0.198	0.000	0.000	0.000	0.000
148	A	159	ILE	0	-0.045	-0.018	36.849	0.259	0.259	0.000	0.000	0.000	0.000
149	A	160	ASP	-1	-0.883	-0.959	38.544	-7.651	-7.651	0.000	0.000	0.000	0.000
150	A	161	GLY	0	0.012	0.012	38.926	0.178	0.178	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.003	-0.009	38.353	0.203	0.203	0.000	0.000	0.000	0.000
152	A	163	ALA	0	-0.023	0.001	41.858	0.176	0.176	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.070	-0.041	43.553	0.198	0.198	0.000	0.000	0.000	0.000
154	A	165	LEU	0	-0.048	-0.008	42.751	0.131	0.131	0.000	0.000	0.000	0.000
155	A	166	THR	0	0.034	0.007	46.658	0.097	0.097	0.000	0.000	0.000	0.000
156	A	167	GLY	0	0.004	-0.002	50.444	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.798	-0.897	50.329	-6.116	-6.116	0.000	0.000	0.000	0.000
158	A	169	PHE	0	-0.027	-0.014	46.204	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	170	GLN	0	-0.008	0.005	47.423	-0.050	-0.050	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.020	0.003	46.437	0.046	0.046	0.000	0.000	0.000	0.000
161	A	172	LYS	1	0.878	0.947	45.424	6.402	6.402	0.000	0.000	0.000	0.000
162	A	173	TYR	0	-0.010	-0.050	35.505	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	174	TYR	0	0.017	0.013	40.887	0.218	0.218	0.000	0.000	0.000	0.000
164	A	175	PRO	0	0.046	0.037	37.215	-0.145	-0.145	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.025	0.004	34.183	0.180	0.180	0.000	0.000	0.000	0.000
166	A	177	SER	0	-0.032	-0.013	36.810	0.149	0.149	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.099	-0.064	38.582	0.195	0.195	0.000	0.000	0.000	0.000
168	A	179	MET	0	-0.039	-0.001	40.321	0.237	0.237	0.000	0.000	0.000	0.000
169	A	180	SER	0	0.007	-0.026	41.721	-0.171	-0.171	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.884	-0.959	39.970	-7.946	-7.946	0.000	0.000	0.000	0.000
171	A	182	ALA	0	-0.010	-0.002	42.507	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.852	-0.894	45.130	-6.822	-6.822	0.000	0.000	0.000	0.000
173	A	184	GLN	0	-0.051	-0.037	38.300	-0.190	-0.190	0.000	0.000	0.000	0.000
174	A	185	GLN	0	-0.006	-0.014	39.865	0.075	0.075	0.000	0.000	0.000	0.000
175	A	186	GLN	0	0.033	0.032	43.544	0.048	0.048	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.012	-0.022	43.445	0.077	0.077	0.000	0.000	0.000	0.000
177	A	188	ILE	0	-0.039	-0.001	39.180	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	189	ASP	-1	-0.903	-0.946	42.464	-7.122	-7.122	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.931	-0.976	45.624	-6.470	-6.470	0.000	0.000	0.000	0.000
180	A	191	HIS	1	0.730	0.872	42.904	7.120	7.120	0.000	0.000	0.000	0.000
181	A	192	PHE	0	-0.002	-0.010	42.706	-0.066	-0.066	0.000	0.000	0.000	0.000
182	A	193	LEU	0	-0.043	-0.012	38.265	-0.103	-0.103	0.000	0.000	0.000	0.000
183	A	194	PHE	0	-0.011	0.002	33.687	0.038	0.038	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.743	-0.873	35.973	-8.553	-8.553	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.888	0.940	29.383	10.269	10.269	0.000	0.000	0.000	0.000
186	A	197	PRO	0	-0.040	-0.016	28.440	0.045	0.045	0.000	0.000	0.000	0.000
187	A	198	ILE	0	0.062	0.013	29.449	-0.267	-0.267	0.000	0.000	0.000	0.000
188	A	199	SER	0	-0.018	-0.004	28.243	-0.234	-0.234	0.000	0.000	0.000	0.000
189	A	200	PRO	0	0.065	0.024	24.803	-0.300	-0.300	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.035	0.030	23.300	-0.530	-0.530	0.000	0.000	0.000	0.000
191	A	202	LEU	0	0.011	0.015	22.677	-0.490	-0.490	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.003	0.004	23.025	-0.494	-0.494	0.000	0.000	0.000	0.000
193	A	204	ALA	0	0.018	0.021	19.050	-0.351	-0.351	0.000	0.000	0.000	0.000
194	A	205	SER	0	-0.042	-0.029	18.299	-0.739	-0.739	0.000	0.000	0.000	0.000
195	A	206	GLY	0	0.051	0.026	18.896	-0.425	-0.425	0.000	0.000	0.000	0.000
196	A	207	MET	0	-0.052	-0.006	20.296	0.389	0.389	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.042	0.006	23.368	0.553	0.553	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.801	0.898	18.942	15.266	15.266	0.000	0.000	0.000	0.000
199	A	210	ASP	-1	-0.788	-0.882	23.614	-12.565	-12.565	0.000	0.000	0.000	0.000
200	A	211	TRP	0	0.027	0.048	26.274	0.318	0.318	0.000	0.000	0.000	0.000
201	A	212	PRO	0	0.016	-0.009	29.106	-0.042	-0.042	0.000	0.000	0.000	0.000
202	A	213	ASP	-1	-0.827	-0.889	29.039	-10.126	-10.126	0.000	0.000	0.000	0.000
203	A	214	GLY	0	0.053	0.025	29.709	-0.364	-0.364	0.000	0.000	0.000	0.000
204	A	215	ARG	1	0.800	0.903	26.065	11.224	11.224	0.000	0.000	0.000	0.000
205	A	216	GLY	0	0.062	0.028	32.922	0.214	0.214	0.000	0.000	0.000	0.000
206	A	217	ILE	0	-0.034	-0.006	36.291	-0.126	-0.126	0.000	0.000	0.000	0.000
207	A	218	TRP	0	0.019	0.019	39.083	0.127	0.127	0.000	0.000	0.000	0.000
208	A	219	HIS	1	0.844	0.904	41.142	6.865	6.865	0.000	0.000	0.000	0.000
209	A	220	ASN	0	0.056	0.017	44.334	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	221	ASN	0	-0.007	-0.009	47.644	-0.113	-0.113	0.000	0.000	0.000	0.000
211	A	222	ASP	-1	-0.921	-0.953	50.778	-5.924	-5.924	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.884	0.960	47.080	6.525	6.525	0.000	0.000	0.000	0.000
213	A	224	THR	0	0.061	0.040	47.170	-0.120	-0.120	0.000	0.000	0.000	0.000
214	A	225	PHE	0	-0.013	-0.021	41.890	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.041	-0.022	41.581	0.047	0.047	0.000	0.000	0.000	0.000
216	A	227	VAL	0	0.015	0.006	36.458	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	228	TRP	0	-0.084	-0.031	34.622	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	229	VAL	0	-0.010	-0.003	32.691	-0.115	-0.115	0.000	0.000	0.000	0.000
219	A	230	ASN	0	-0.016	-0.043	28.559	-0.306	-0.306	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.807	-0.907	29.153	-9.883	-9.883	0.000	0.000	0.000	0.000
221	A	232	GLU	-1	-0.900	-0.951	27.266	-10.670	-10.670	0.000	0.000	0.000	0.000
222	A	233	ASP	-1	-0.806	-0.887	26.303	-11.362	-11.362	0.000	0.000	0.000	0.000
223	A	234	HIS	0	-0.006	-0.002	24.547	0.585	0.585	0.000	0.000	0.000	0.000
224	A	235	LEU	0	0.016	0.017	29.136	0.296	0.296	0.000	0.000	0.000	0.000
225	A	236	ARG	1	0.741	0.855	30.326	9.883	9.883	0.000	0.000	0.000	0.000
226	A	237	VAL	0	0.027	0.031	34.506	0.211	0.211	0.000	0.000	0.000	0.000
227	A	238	ILE	0	-0.019	-0.020	37.831	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	239	SER	0	-0.041	-0.015	40.626	0.164	0.164	0.000	0.000	0.000	0.000
229	A	240	MET	0	-0.029	-0.020	42.772	-0.107	-0.107	0.000	0.000	0.000	0.000
230	A	241	GLN	0	0.054	0.035	46.547	0.007	0.007	0.000	0.000	0.000	0.000
231	A	242	LYS	1	0.960	0.997	49.405	6.287	6.287	0.000	0.000	0.000	0.000
232	A	243	GLY	0	0.000	0.000	52.264	0.072	0.072	0.000	0.000	0.000	0.000
233	A	244	GLY	0	0.037	0.017	52.054	-0.137	-0.137	0.000	0.000	0.000	0.000
234	A	245	ASN	0	0.032	0.024	53.036	-0.099	-0.099	0.000	0.000	0.000	0.000
235	A	246	MET	0	0.044	0.020	45.676	-0.106	-0.106	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.923	0.976	49.025	5.571	5.571	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.887	-0.937	50.607	-5.879	-5.879	0.000	0.000	0.000	0.000
238	A	249	VAL	0	-0.030	-0.001	45.924	-0.089	-0.089	0.000	0.000	0.000	0.000
239	A	250	PHE	0	0.083	0.028	42.457	-0.142	-0.142	0.000	0.000	0.000	0.000
240	A	251	ARG	1	0.943	0.964	46.209	5.920	5.920	0.000	0.000	0.000	0.000
241	A	252	ARG	1	0.809	0.904	47.179	6.219	6.219	0.000	0.000	0.000	0.000
242	A	253	PHE	0	-0.004	-0.012	38.699	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	254	CYS	0	-0.023	0.007	42.967	-0.171	-0.171	0.000	0.000	0.000	0.000
244	A	255	VAL	0	-0.037	-0.017	43.935	-0.063	-0.063	0.000	0.000	0.000	0.000
245	A	256	GLY	0	0.006	-0.001	44.234	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	257	LEU	0	0.004	-0.010	37.687	-0.124	-0.124	0.000	0.000	0.000	0.000
247	A	258	LYS	1	0.853	0.927	40.362	6.622	6.622	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.910	0.962	42.403	6.401	6.401	0.000	0.000	0.000	0.000
249	A	260	ILE	0	0.012	0.007	37.581	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.895	-0.951	36.489	-8.306	-8.306	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.829	-0.905	38.662	-7.031	-7.031	0.000	0.000	0.000	0.000
252	A	263	ILE	0	-0.086	-0.035	39.403	0.040	0.040	0.000	0.000	0.000	0.000
253	A	264	PHE	0	0.019	-0.007	33.252	-0.058	-0.058	0.000	0.000	0.000	0.000
254	A	265	VAL	0	-0.004	-0.007	35.673	-0.173	-0.173	0.000	0.000	0.000	0.000
255	A	266	LYS	1	0.902	0.962	36.745	6.861	6.861	0.000	0.000	0.000	0.000
256	A	267	ALA	0	-0.019	0.000	36.257	0.069	0.069	0.000	0.000	0.000	0.000
257	A	268	GLY	0	-0.004	0.003	34.271	-0.173	-0.173	0.000	0.000	0.000	0.000
258	A	269	ARG	1	0.866	0.943	27.110	9.720	9.720	0.000	0.000	0.000	0.000
259	A	270	GLY	0	0.083	0.029	32.464	0.101	0.101	0.000	0.000	0.000	0.000
260	A	271	PHE	0	0.010	-0.010	30.848	-0.296	-0.296	0.000	0.000	0.000	0.000
261	A	272	MET	0	-0.055	-0.008	23.166	0.053	0.053	0.000	0.000	0.000	0.000
262	A	273	TRP	0	-0.007	-0.012	28.473	0.078	0.078	0.000	0.000	0.000	0.000
263	A	274	ASN	0	0.004	0.004	25.696	0.111	0.111	0.000	0.000	0.000	0.000
264	A	275	GLU	-1	-0.875	-0.939	29.569	-8.981	-8.981	0.000	0.000	0.000	0.000
265	A	276	HIS	1	0.827	0.938	24.783	11.084	11.084	0.000	0.000	0.000	0.000
266	A	277	LEU	0	0.021	0.009	23.623	0.024	0.024	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.019	0.029	28.266	0.045	0.045	0.000	0.000	0.000	0.000
268	A	279	TYR	0	-0.070	-0.047	29.799	-0.119	-0.119	0.000	0.000	0.000	0.000
269	A	280	VAL	0	0.002	0.020	23.609	-0.117	-0.117	0.000	0.000	0.000	0.000
270	A	281	LEU	0	-0.046	0.001	25.763	0.215	0.215	0.000	0.000	0.000	0.000
271	A	282	THR	0	0.062	0.015	22.060	-0.511	-0.511	0.000	0.000	0.000	0.000
272	A	283	CYS	0	0.012	0.045	22.009	-0.609	-0.609	0.000	0.000	0.000	0.000
273	A	284	PRO	0	0.092	0.043	21.106	0.611	0.611	0.000	0.000	0.000	0.000
274	A	285	SER	0	-0.069	-0.058	24.132	0.505	0.505	0.000	0.000	0.000	0.000
275	A	286	ASN	0	-0.061	-0.032	27.347	0.695	0.695	0.000	0.000	0.000	0.000
276	A	287	LEU	0	0.057	0.043	24.163	0.077	0.077	0.000	0.000	0.000	0.000
277	A	288	GLY	0	0.108	0.035	28.756	0.247	0.247	0.000	0.000	0.000	0.000
278	A	289	THR	0	-0.064	-0.035	31.600	0.049	0.049	0.000	0.000	0.000	0.000
279	A	290	GLY	0	0.035	0.011	31.896	-0.225	-0.225	0.000	0.000	0.000	0.000
280	A	291	LEU	0	-0.063	-0.025	32.838	0.009	0.009	0.000	0.000	0.000	0.000
281	A	292	ARG	1	0.746	0.817	36.048	8.000	8.000	0.000	0.000	0.000	0.000
282	A	293	GLY	0	0.021	0.009	37.856	0.072	0.072	0.000	0.000	0.000	0.000
283	A	294	GLY	0	0.023	-0.016	41.658	-0.051	-0.051	0.000	0.000	0.000	0.000
284	A	295	VAL	0	-0.029	-0.005	43.792	0.087	0.087	0.000	0.000	0.000	0.000
285	A	296	HIS	0	-0.022	0.003	43.648	0.017	0.017	0.000	0.000	0.000	0.000
286	A	297	VAL	0	0.016	-0.008	47.900	0.153	0.153	0.000	0.000	0.000	0.000
287	A	298	LYS	1	0.923	0.976	50.156	5.675	5.675	0.000	0.000	0.000	0.000
288	A	299	ILE	0	0.015	0.013	48.410	0.078	0.078	0.000	0.000	0.000	0.000
289	A	300	PRO	0	0.017	0.005	52.388	-0.103	-0.103	0.000	0.000	0.000	0.000
290	A	301	HIS	0	-0.058	-0.040	54.380	0.030	0.030	0.000	0.000	0.000	0.000
291	A	302	LEU	0	0.009	-0.009	51.050	-0.071	-0.071	0.000	0.000	0.000	0.000
292	A	303	CYS	0	-0.101	-0.055	48.687	-0.098	-0.098	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.924	0.955	48.967	5.799	5.799	0.000	0.000	0.000	0.000
294	A	305	HIS	0	0.062	0.043	51.523	-0.043	-0.043	0.000	0.000	0.000	0.000
295	A	306	GLU	-1	-0.836	-0.907	50.501	-6.028	-6.028	0.000	0.000	0.000	0.000
296	A	307	LYS	1	0.848	0.906	49.471	5.732	5.732	0.000	0.000	0.000	0.000
297	A	308	PHE	0	0.000	0.013	46.424	-0.137	-0.137	0.000	0.000	0.000	0.000
298	A	309	SER	0	0.001	-0.012	43.388	-0.133	-0.133	0.000	0.000	0.000	0.000
299	A	310	GLU	-1	-0.737	-0.846	44.325	-7.002	-7.002	0.000	0.000	0.000	0.000
300	A	311	VAL	0	0.018	0.003	46.400	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	312	LEU	0	-0.034	0.003	43.002	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	313	LYS	1	0.903	0.949	41.296	7.214	7.214	0.000	0.000	0.000	0.000
303	A	314	ARG	1	0.808	0.897	42.845	6.348	6.348	0.000	0.000	0.000	0.000
304	A	315	THR	0	-0.086	-0.060	45.527	0.060	0.060	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.825	0.883	37.759	7.815	7.815	0.000	0.000	0.000	0.000
306	A	317	LEU	0	-0.010	0.003	40.691	-0.153	-0.153	0.000	0.000	0.000	0.000
307	A	318	GLN	0	-0.008	-0.012	34.980	-0.134	-0.134	0.000	0.000	0.000	0.000
308	A	319	LYS	1	0.940	0.981	40.140	7.403	7.403	0.000	0.000	0.000	0.000
309	A	320	ARG	1	0.875	0.942	34.999	8.308	8.308	0.000	0.000	0.000	0.000
310	A	321	GLY	0	0.045	0.017	40.621	0.211	0.211	0.000	0.000	0.000	0.000
311	A	322	THR	0	-0.024	-0.026	41.284	-0.201	-0.201	0.000	0.000	0.000	0.000
312	A	323	GLY	0	0.026	0.018	43.910	0.093	0.093	0.000	0.000	0.000	0.000
313	A	324	GLY	0	0.069	0.040	47.394	0.186	0.186	0.000	0.000	0.000	0.000
314	A	325	VAL	0	-0.066	-0.029	47.513	-0.121	-0.121	0.000	0.000	0.000	0.000
315	A	326	ASP	-1	-0.954	-0.992	48.703	-6.362	-6.362	0.000	0.000	0.000	0.000
316	A	327	THR	0	0.047	0.030	47.337	-0.118	-0.118	0.000	0.000	0.000	0.000
317	A	328	ALA	0	0.035	0.015	43.874	-0.028	-0.028	0.000	0.000	0.000	0.000
318	A	329	ALA	0	-0.050	-0.035	44.108	0.089	0.089	0.000	0.000	0.000	0.000
319	A	330	VAL	0	0.034	0.032	46.093	0.083	0.083	0.000	0.000	0.000	0.000
320	A	331	GLY	0	0.003	-0.001	49.719	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	332	SER	0	0.012	-0.008	50.773	-0.072	-0.072	0.000	0.000	0.000	0.000
322	A	333	ILE	0	-0.029	-0.008	48.112	0.067	0.067	0.000	0.000	0.000	0.000
323	A	334	TYR	0	0.014	-0.006	44.507	-0.216	-0.216	0.000	0.000	0.000	0.000
324	A	335	ASP	-1	-0.796	-0.844	41.281	-7.598	-7.598	0.000	0.000	0.000	0.000
325	A	336	ILE	0	0.004	-0.002	42.884	-0.148	-0.148	0.000	0.000	0.000	0.000
326	A	337	SER	0	0.044	0.028	39.313	0.034	0.034	0.000	0.000	0.000	0.000
327	A	338	ASN	0	0.046	0.032	37.534	0.077	0.077	0.000	0.000	0.000	0.000
328	A	339	ALA	0	-0.060	-0.028	36.822	-0.195	-0.195	0.000	0.000	0.000	0.000
329	A	340	ASP	-1	-0.778	-0.849	35.159	-8.359	-8.359	0.000	0.000	0.000	0.000
330	A	341	ARG	1	0.771	0.877	31.872	8.973	8.973	0.000	0.000	0.000	0.000
331	A	342	LEU	0	0.057	0.054	28.545	0.161	0.161	0.000	0.000	0.000	0.000
332	A	343	GLY	0	0.023	0.016	32.626	0.087	0.087	0.000	0.000	0.000	0.000
333	A	344	PHE	0	-0.059	-0.027	35.210	0.278	0.278	0.000	0.000	0.000	0.000
334	A	345	SER	0	0.007	-0.014	37.343	-0.119	-0.119	0.000	0.000	0.000	0.000
335	A	346	GLU	-1	-0.831	-0.954	37.061	-8.042	-8.042	0.000	0.000	0.000	0.000
336	A	347	VAL	0	0.007	0.011	40.317	0.092	0.092	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.760	-0.848	41.524	-7.193	-7.193	0.000	0.000	0.000	0.000
338	A	349	GLN	0	-0.025	0.004	36.013	0.058	0.058	0.000	0.000	0.000	0.000
339	A	350	VAL	0	0.026	-0.001	41.653	0.053	0.053	0.000	0.000	0.000	0.000
340	A	351	GLN	0	-0.011	-0.002	44.478	0.129	0.129	0.000	0.000	0.000	0.000
341	A	352	MET	0	-0.009	0.000	41.035	0.140	0.140	0.000	0.000	0.000	0.000
342	A	353	VAL	0	-0.019	0.003	43.081	0.063	0.063	0.000	0.000	0.000	0.000
343	A	354	VAL	0	-0.011	0.003	45.929	0.119	0.119	0.000	0.000	0.000	0.000
344	A	355	ASP	-1	-0.830	-0.920	49.229	-6.007	-6.007	0.000	0.000	0.000	0.000
345	A	356	GLY	0	0.002	0.000	48.085	0.094	0.094	0.000	0.000	0.000	0.000
346	A	357	VAL	0	-0.014	-0.016	47.842	0.075	0.075	0.000	0.000	0.000	0.000
347	A	358	LYS	1	0.862	0.935	50.394	5.962	5.962	0.000	0.000	0.000	0.000
348	A	359	LEU	0	0.026	0.026	51.503	0.071	0.071	0.000	0.000	0.000	0.000
349	A	360	MET	0	-0.034	-0.021	47.155	0.014	0.014	0.000	0.000	0.000	0.000
350	A	361	VAL	0	0.011	0.002	52.531	0.055	0.055	0.000	0.000	0.000	0.000
351	A	362	GLU	-1	-0.941	-0.965	55.390	-5.319	-5.319	0.000	0.000	0.000	0.000
352	A	363	MET	0	-0.033	-0.026	52.888	0.031	0.031	0.000	0.000	0.000	0.000
353	A	364	GLU	-1	-0.743	-0.856	54.931	-5.747	-5.747	0.000	0.000	0.000	0.000
354	A	365	LYS	1	0.894	0.954	56.809	5.362	5.362	0.000	0.000	0.000	0.000
355	A	366	ARG	1	0.753	0.871	59.497	5.253	5.253	0.000	0.000	0.000	0.000
356	A	367	LEU	0	-0.011	-0.004	55.620	0.057	0.057	0.000	0.000	0.000	0.000
357	A	368	GLU	-1	-0.858	-0.919	59.729	-5.261	-5.261	0.000	0.000	0.000	0.000
358	A	369	ASN	0	-0.057	-0.025	61.891	0.167	0.167	0.000	0.000	0.000	0.000
359	A	370	GLY	0	0.007	0.011	63.264	0.080	0.080	0.000	0.000	0.000	0.000
360	A	371	LYS	1	0.843	0.926	63.443	4.816	4.816	0.000	0.000	0.000	0.000
361	A	372	SER	0	0.012	-0.015	60.268	-0.116	-0.116	0.000	0.000	0.000	0.000
362	A	373	ILE	0	0.033	0.005	54.191	0.041	0.041	0.000	0.000	0.000	0.000
363	A	374	ASP	-1	-0.851	-0.921	57.084	-5.568	-5.568	0.000	0.000	0.000	0.000
364	A	375	ASP	-1	-0.857	-0.916	57.794	-5.140	-5.140	0.000	0.000	0.000	0.000
365	A	376	LEU	0	-0.024	-0.008	56.411	0.008	0.008	0.000	0.000	0.000	0.000
366	A	377	MET	0	-0.034	-0.010	50.651	-0.143	-0.143	0.000	0.000	0.000	0.000
367	A	378	PRO	0	-0.021	0.010	49.652	0.026	0.026	0.000	0.000	0.000	0.000
368	A	379	ALA	0	0.032	0.006	50.429	-0.048	-0.048	0.000	0.000	0.000	0.000
369	A	380	GLN	0	-0.073	-0.076	42.837	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	381	LYS	0	0.122	0.105	42.819	-0.673	-0.673	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)