FMO DATABASE

FMODB ID: NLMYQ

Calculation Name: 6ARH-B-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6ARH

Chain ID: B

ChEMBL ID:

UniProt ID: Q9BXD5

Base Structure: X-ray

Registration Date: 2025-10-06

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	303
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4458684.907492
FMO2-HF: Nuclear repulsion	4342868.196321
FMO2-HF: Total energy	-115816.711171
FMO2-MP2: Total energy	-116158.738258

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:8:LYS)

Summations of interaction energy for fragment #1(A:8:LYS)

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.
-471.642	-475.771	35.522	-16.649	-14.744	-0.189

Interaction energy analysis for fragmet #1(A:8:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.667 / q_NPA : 1.808

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	10	LEU	0	0.060	0.061	3.760	-0.798	1.148	-0.018	-0.830	-1.099	-0.003
74	A	81	ASP	-1	-0.920	-0.946	3.785	-82.512	-81.583	0.002	-0.490	-0.440	-0.002
75	A	82	GLN	0	-0.063	-0.052	1.757	-60.852	-63.990	18.156	-7.300	-7.718	-0.086
76	A	83	VAL	0	0.008	0.001	3.864	15.517	15.780	0.002	-0.122	-0.144	-0.001
101	A	108	ASP	-1	-0.802	-0.894	1.685	-162.991	-167.184	17.381	-7.892	-5.296	-0.097
102	A	109	GLY	0	0.008	-0.005	4.440	-5.037	-4.973	-0.001	-0.015	-0.047	0.000
4	A	11	GLN	0	0.013	-0.001	5.439	9.203	9.203	0.000	0.000	0.000	0.000
5	A	12	GLY	0	0.015	0.015	8.201	-1.170	-1.170	0.000	0.000	0.000	0.000
6	A	13	LEU	0	-0.014	-0.005	11.316	1.082	1.082	0.000	0.000	0.000	0.000
7	A	14	VAL	0	0.017	0.006	9.021	-3.876	-3.876	0.000	0.000	0.000	0.000
8	A	15	ALA	0	0.023	0.016	11.347	3.264	3.264	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.025	-0.021	13.605	-1.818	-1.818	0.000	0.000	0.000	0.000
10	A	17	THR	0	-0.025	0.000	13.820	1.841	1.841	0.000	0.000	0.000	0.000
11	A	18	ILE	0	-0.005	-0.008	16.388	0.772	0.772	0.000	0.000	0.000	0.000
12	A	19	THR	0	0.032	0.001	18.929	-1.449	-1.449	0.000	0.000	0.000	0.000
13	A	20	PRO	0	-0.005	-0.002	19.644	1.236	1.236	0.000	0.000	0.000	0.000
14	A	21	MET	0	-0.068	-0.016	22.876	0.119	0.119	0.000	0.000	0.000	0.000
15	A	22	THR	0	0.014	-0.019	26.288	0.126	0.126	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.808	-0.917	29.480	-17.950	-17.950	0.000	0.000	0.000	0.000
17	A	24	ASN	0	-0.037	0.004	32.298	0.065	0.065	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.010	0.014	30.504	0.213	0.213	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.897	-0.930	28.418	-20.482	-20.482	0.000	0.000	0.000	0.000
20	A	27	ILE	0	0.007	-0.002	21.537	-0.219	-0.219	0.000	0.000	0.000	0.000
21	A	28	ASN	0	-0.021	0.000	24.505	0.132	0.132	0.000	0.000	0.000	0.000
22	A	29	PHE	0	0.079	0.007	19.831	-0.692	-0.692	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.041	-0.018	20.204	-0.918	-0.918	0.000	0.000	0.000	0.000
24	A	31	VAL	0	0.005	0.005	21.421	-0.455	-0.455	0.000	0.000	0.000	0.000
25	A	32	ILE	0	0.022	0.015	15.334	-0.565	-0.565	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.011	0.000	15.862	-1.704	-1.704	0.000	0.000	0.000	0.000
27	A	34	GLN	0	0.032	0.014	16.440	-0.849	-0.849	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.018	-0.027	17.001	0.111	0.111	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.023	0.007	11.291	-0.703	-0.703	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.823	-0.886	13.776	-35.002	-35.002	0.000	0.000	0.000	0.000
31	A	38	TYR	0	-0.033	-0.013	15.794	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.012	-0.009	13.233	0.444	0.444	0.000	0.000	0.000	0.000
33	A	40	VAL	0	0.028	0.022	10.833	-0.137	-0.137	0.000	0.000	0.000	0.000
34	A	41	LYS	1	0.823	0.912	13.594	27.334	27.334	0.000	0.000	0.000	0.000
35	A	42	GLU	-1	-0.878	-0.936	17.121	-25.140	-25.140	0.000	0.000	0.000	0.000
36	A	43	GLN	0	-0.063	-0.035	16.810	0.748	0.748	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.030	0.027	14.841	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	45	VAL	0	-0.079	-0.045	11.975	-1.873	-1.873	0.000	0.000	0.000	0.000
39	A	46	LYS	1	1.002	1.004	7.835	55.280	55.280	0.000	0.000	0.000	0.000
40	A	47	ASN	0	0.000	-0.002	5.573	-15.191	-15.191	0.000	0.000	0.000	0.000
41	A	48	ILE	0	0.000	0.005	8.159	6.469	6.469	0.000	0.000	0.000	0.000
42	A	49	PHE	0	0.000	-0.005	9.621	-2.700	-2.700	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.080	0.041	11.714	3.458	3.458	0.000	0.000	0.000	0.000
44	A	51	ASN	0	0.015	0.006	14.159	0.808	0.808	0.000	0.000	0.000	0.000
45	A	52	GLY	0	0.059	0.030	17.079	0.717	0.717	0.000	0.000	0.000	0.000
46	A	53	THR	0	-0.024	-0.026	18.392	0.701	0.701	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.010	-0.008	19.397	0.738	0.738	0.000	0.000	0.000	0.000
48	A	55	GLY	0	0.072	0.053	19.226	0.489	0.489	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.778	-0.882	20.162	-22.546	-22.546	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.036	0.025	20.446	0.686	0.686	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.049	-0.038	21.378	0.067	0.067	0.000	0.000	0.000	0.000
52	A	59	SER	0	-0.051	-0.016	24.362	1.178	1.178	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.054	-0.007	20.905	0.628	0.628	0.000	0.000	0.000	0.000
54	A	61	SER	0	-0.001	-0.032	24.442	-0.323	-0.323	0.000	0.000	0.000	0.000
55	A	62	VAL	0	0.046	0.007	22.032	-0.885	-0.885	0.000	0.000	0.000	0.000
56	A	63	SER	0	0.010	0.001	21.644	-1.070	-1.070	0.000	0.000	0.000	0.000
57	A	64	GLU	-1	-0.736	-0.809	21.860	-23.228	-23.228	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.803	0.887	18.406	27.824	27.824	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.894	0.943	17.463	24.078	24.078	0.000	0.000	0.000	0.000
60	A	67	GLN	0	0.052	0.019	17.101	-1.128	-1.128	0.000	0.000	0.000	0.000
61	A	68	VAL	0	-0.014	-0.007	17.133	-0.882	-0.882	0.000	0.000	0.000	0.000
62	A	69	ALA	0	-0.002	0.004	13.353	-1.689	-1.689	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.831	-0.907	12.904	-33.144	-33.144	0.000	0.000	0.000	0.000
64	A	71	GLU	-1	-0.901	-0.939	14.075	-32.334	-32.334	0.000	0.000	0.000	0.000
65	A	72	TRP	0	-0.008	-0.038	11.903	-1.737	-1.737	0.000	0.000	0.000	0.000
66	A	73	VAL	0	0.007	0.009	8.266	-3.109	-3.109	0.000	0.000	0.000	0.000
67	A	74	THR	0	-0.052	-0.037	9.837	-2.336	-2.336	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.852	0.927	12.497	31.391	31.391	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.041	0.017	8.699	0.690	0.690	0.000	0.000	0.000	0.000
70	A	77	LYS	1	0.890	0.931	7.408	45.658	45.658	0.000	0.000	0.000	0.000
71	A	78	ASP	-1	-0.917	-0.945	7.374	-48.700	-48.700	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.795	0.887	8.047	40.780	40.780	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.037	-0.010	6.531	2.556	2.556	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.032	-0.003	6.154	-1.237	-1.237	0.000	0.000	0.000	0.000
78	A	85	ILE	0	0.026	0.014	8.710	4.878	4.878	0.000	0.000	0.000	0.000
79	A	86	HIS	0	0.002	-0.009	11.917	0.256	0.256	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.033	0.015	14.164	1.839	1.839	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.006	0.037	16.868	1.679	1.679	0.000	0.000	0.000	0.000
82	A	89	ALA	0	0.017	0.008	19.909	0.440	0.440	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.007	-0.010	23.291	0.090	0.090	0.000	0.000	0.000	0.000
84	A	91	SER	0	0.004	0.015	26.548	0.511	0.511	0.000	0.000	0.000	0.000
85	A	92	LEU	0	0.040	0.013	23.378	-0.772	-0.772	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.974	0.990	23.625	19.868	19.868	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.889	-0.948	23.658	-23.160	-23.160	0.000	0.000	0.000	0.000
88	A	95	SER	0	-0.042	-0.039	19.810	-1.179	-1.179	0.000	0.000	0.000	0.000
89	A	96	GLN	0	-0.020	-0.031	19.008	-0.685	-0.685	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.868	-0.916	19.251	-26.483	-26.483	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.002	-0.013	17.337	-1.066	-1.066	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.025	-0.005	14.946	-2.236	-2.236	0.000	0.000	0.000	0.000
93	A	100	GLN	0	-0.049	-0.029	14.410	-1.707	-1.707	0.000	0.000	0.000	0.000
94	A	101	HIS	0	-0.051	-0.030	15.239	-2.432	-2.432	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.025	-0.002	11.270	-1.592	-1.592	0.000	0.000	0.000	0.000
96	A	103	ALA	0	-0.016	-0.011	10.573	-4.337	-4.337	0.000	0.000	0.000	0.000
97	A	104	GLU	-1	-0.918	-0.947	11.743	-32.657	-32.657	0.000	0.000	0.000	0.000
98	A	105	ILE	0	-0.066	-0.033	10.772	0.085	0.085	0.000	0.000	0.000	0.000
99	A	106	GLY	0	-0.029	-0.001	8.900	-1.468	-1.468	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.008	-0.004	6.838	-6.360	-6.360	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.031	-0.001	7.798	3.592	3.592	0.000	0.000	0.000	0.000
104	A	111	ALA	0	-0.003	-0.003	11.477	-0.388	-0.388	0.000	0.000	0.000	0.000
105	A	112	VAL	0	-0.017	-0.012	14.093	1.901	1.901	0.000	0.000	0.000	0.000
106	A	113	ILE	0	-0.010	0.013	17.789	0.114	0.114	0.000	0.000	0.000	0.000
107	A	114	ALA	0	0.030	0.014	20.835	0.382	0.382	0.000	0.000	0.000	0.000
108	A	115	PRO	0	-0.008	0.006	23.977	0.525	0.525	0.000	0.000	0.000	0.000
109	A	116	PHE	0	0.053	0.004	25.336	0.713	0.713	0.000	0.000	0.000	0.000
110	A	117	PHE	0	-0.023	0.005	29.285	0.634	0.634	0.000	0.000	0.000	0.000
111	A	118	LEU	0	0.003	0.003	31.942	0.585	0.585	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.841	0.911	30.709	19.122	19.122	0.000	0.000	0.000	0.000
113	A	120	PRO	0	0.013	0.012	27.362	0.590	0.590	0.000	0.000	0.000	0.000
114	A	121	TRP	0	-0.008	-0.014	30.605	0.012	0.012	0.000	0.000	0.000	0.000
115	A	122	THR	0	0.028	0.010	30.933	0.024	0.024	0.000	0.000	0.000	0.000
116	A	123	LYS	1	1.004	0.993	24.602	23.537	23.537	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.831	-0.906	26.071	-23.272	-23.272	0.000	0.000	0.000	0.000
118	A	125	ILE	0	-0.059	-0.020	26.979	-0.315	-0.315	0.000	0.000	0.000	0.000
119	A	126	LEU	0	0.003	0.006	23.279	-0.279	-0.279	0.000	0.000	0.000	0.000
120	A	127	ILE	0	0.034	0.012	21.020	-0.855	-0.855	0.000	0.000	0.000	0.000
121	A	128	ASN	0	0.020	0.011	22.482	-1.362	-1.362	0.000	0.000	0.000	0.000
122	A	129	PHE	0	0.019	0.006	22.310	-0.361	-0.361	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.006	-0.011	18.938	-0.699	-0.699	0.000	0.000	0.000	0.000
124	A	131	LYS	1	0.865	0.948	19.113	24.180	24.180	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.867	-0.929	20.106	-25.566	-25.566	0.000	0.000	0.000	0.000
126	A	133	VAL	0	-0.025	-0.013	17.351	-0.119	-0.119	0.000	0.000	0.000	0.000
127	A	134	ALA	0	0.000	-0.004	15.683	-1.168	-1.168	0.000	0.000	0.000	0.000
128	A	135	ALA	0	-0.021	-0.013	15.919	-1.509	-1.509	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.025	-0.002	18.370	0.504	0.504	0.000	0.000	0.000	0.000
130	A	137	ALA	0	-0.004	-0.002	12.816	-0.382	-0.382	0.000	0.000	0.000	0.000
131	A	138	PRO	0	-0.011	-0.008	12.923	-3.047	-3.047	0.000	0.000	0.000	0.000
132	A	139	ALA	0	-0.031	-0.017	11.115	-0.108	-0.108	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.006	0.005	7.997	-5.178	-5.178	0.000	0.000	0.000	0.000
134	A	141	PRO	0	-0.036	-0.006	4.814	4.539	4.539	0.000	0.000	0.000	0.000
135	A	142	PHE	0	0.030	0.017	8.165	2.068	2.068	0.000	0.000	0.000	0.000
136	A	143	TYR	0	-0.023	-0.008	6.540	-2.583	-2.583	0.000	0.000	0.000	0.000
137	A	144	TYR	0	0.047	0.018	12.912	2.329	2.329	0.000	0.000	0.000	0.000
138	A	145	TYR	0	-0.017	-0.029	16.105	-1.167	-1.167	0.000	0.000	0.000	0.000
139	A	146	HIS	0	0.013	0.002	18.104	0.991	0.991	0.000	0.000	0.000	0.000
140	A	147	ILE	0	0.039	0.006	20.927	-0.235	-0.235	0.000	0.000	0.000	0.000
141	A	148	PRO	0	0.020	0.029	23.605	0.769	0.769	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.029	-0.017	27.112	0.877	0.877	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.014	0.008	24.662	0.512	0.512	0.000	0.000	0.000	0.000
144	A	151	THR	0	0.012	-0.003	24.854	0.830	0.830	0.000	0.000	0.000	0.000
145	A	152	GLY	0	0.004	0.005	27.915	0.690	0.690	0.000	0.000	0.000	0.000
146	A	153	VAL	0	-0.016	-0.020	27.201	0.732	0.732	0.000	0.000	0.000	0.000
147	A	154	LYS	1	0.883	0.944	28.605	19.074	19.074	0.000	0.000	0.000	0.000
148	A	155	ILE	0	0.014	0.019	25.506	0.428	0.428	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.780	0.865	25.746	21.756	21.756	0.000	0.000	0.000	0.000
150	A	157	ALA	0	0.003	-0.017	20.279	-0.401	-0.401	0.000	0.000	0.000	0.000
151	A	158	GLU	-1	-0.836	-0.916	21.200	-24.607	-24.607	0.000	0.000	0.000	0.000
152	A	159	GLU	-1	-0.845	-0.917	22.495	-21.934	-21.934	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.104	-0.057	19.859	0.036	0.036	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.021	-0.028	16.523	-1.150	-1.150	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.909	-0.936	19.195	-26.007	-26.007	0.000	0.000	0.000	0.000
156	A	163	GLY	0	0.019	0.011	20.793	0.511	0.511	0.000	0.000	0.000	0.000
157	A	164	ILE	0	-0.065	-0.022	16.112	-0.206	-0.206	0.000	0.000	0.000	0.000
158	A	165	LEU	0	-0.010	-0.017	12.433	-0.230	-0.230	0.000	0.000	0.000	0.000
159	A	166	ASP	-1	-0.914	-0.944	16.523	-28.616	-28.616	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.794	0.892	19.611	25.799	25.799	0.000	0.000	0.000	0.000
161	A	168	ILE	0	-0.035	-0.025	15.092	0.515	0.515	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.059	0.032	14.566	-1.783	-1.783	0.000	0.000	0.000	0.000
163	A	170	THR	0	0.004	0.009	11.223	-1.469	-1.469	0.000	0.000	0.000	0.000
164	A	171	PHE	0	-0.027	-0.007	10.711	-3.773	-3.773	0.000	0.000	0.000	0.000
165	A	172	GLN	0	0.026	-0.010	4.946	-1.400	-1.400	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.013	0.006	9.844	-3.080	-3.080	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.034	0.000	12.149	1.920	1.920	0.000	0.000	0.000	0.000
168	A	175	LYS	1	0.879	0.968	13.985	33.016	33.016	0.000	0.000	0.000	0.000
169	A	176	PHE	0	-0.003	-0.011	15.589	1.221	1.221	0.000	0.000	0.000	0.000
170	A	177	SER	0	-0.069	-0.045	19.017	-0.457	-0.457	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.822	-0.925	21.563	-22.428	-22.428	0.000	0.000	0.000	0.000
172	A	179	THR	0	-0.017	-0.018	23.822	-0.704	-0.704	0.000	0.000	0.000	0.000
173	A	180	ASP	-1	-0.816	-0.893	26.467	-21.662	-21.662	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.007	-0.021	23.218	-1.008	-1.008	0.000	0.000	0.000	0.000
175	A	182	LEU	0	-0.007	0.014	25.334	-0.318	-0.318	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.786	-0.895	24.030	-26.066	-26.066	0.000	0.000	0.000	0.000
177	A	184	PHE	0	0.022	0.004	16.854	-1.101	-1.101	0.000	0.000	0.000	0.000
178	A	185	GLY	0	0.036	0.013	20.747	-1.177	-1.177	0.000	0.000	0.000	0.000
179	A	186	GLN	0	-0.021	-0.020	21.946	-0.446	-0.446	0.000	0.000	0.000	0.000
180	A	187	CYS	0	-0.080	-0.028	18.491	-0.682	-0.682	0.000	0.000	0.000	0.000
181	A	188	VAL	0	-0.011	0.007	16.690	-1.463	-1.463	0.000	0.000	0.000	0.000
182	A	189	ASP	-1	-0.859	-0.909	17.943	-26.134	-26.134	0.000	0.000	0.000	0.000
183	A	190	GLN	0	-0.006	-0.015	20.556	-0.073	-0.073	0.000	0.000	0.000	0.000
184	A	191	ASN	0	-0.093	-0.048	15.708	-0.493	-0.493	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.861	0.916	14.844	25.867	25.867	0.000	0.000	0.000	0.000
186	A	193	GLN	0	-0.008	-0.004	14.055	-1.797	-1.797	0.000	0.000	0.000	0.000
187	A	194	GLN	0	0.040	0.023	12.354	-3.273	-3.273	0.000	0.000	0.000	0.000
188	A	195	GLN	0	-0.069	-0.035	6.636	-9.489	-9.489	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.041	0.023	8.503	-6.189	-6.189	0.000	0.000	0.000	0.000
190	A	197	ALA	0	-0.026	0.002	8.245	-0.272	-0.272	0.000	0.000	0.000	0.000
191	A	198	PHE	0	0.026	0.011	10.343	2.151	2.151	0.000	0.000	0.000	0.000
192	A	199	LEU	0	-0.009	0.001	9.494	0.671	0.671	0.000	0.000	0.000	0.000
193	A	200	PHE	0	0.050	0.019	13.937	1.480	1.480	0.000	0.000	0.000	0.000
194	A	201	GLY	0	0.036	0.010	16.949	-1.483	-1.483	0.000	0.000	0.000	0.000
195	A	202	VAL	0	-0.008	0.006	18.990	1.017	1.017	0.000	0.000	0.000	0.000
196	A	203	ASP	-1	-0.735	-0.846	20.049	-29.238	-29.238	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.898	-0.961	22.001	-23.506	-23.506	0.000	0.000	0.000	0.000
198	A	205	GLN	0	-0.043	-0.032	24.445	1.433	1.433	0.000	0.000	0.000	0.000
199	A	206	LEU	0	0.046	0.053	17.694	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	207	LEU	0	0.031	0.010	21.235	-0.651	-0.651	0.000	0.000	0.000	0.000
201	A	208	SER	0	-0.060	-0.052	23.143	0.122	0.122	0.000	0.000	0.000	0.000
202	A	209	ALA	0	0.046	0.022	19.918	0.211	0.211	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.026	-0.013	17.430	-0.895	-0.895	0.000	0.000	0.000	0.000
204	A	211	VAL	0	-0.023	-0.013	19.869	-0.428	-0.428	0.000	0.000	0.000	0.000
205	A	212	MET	0	-0.056	-0.014	22.114	0.686	0.686	0.000	0.000	0.000	0.000
206	A	213	GLY	0	0.016	0.017	18.273	-0.319	-0.319	0.000	0.000	0.000	0.000
207	A	214	ALA	0	-0.034	-0.017	16.060	-1.947	-1.947	0.000	0.000	0.000	0.000
208	A	215	THR	0	-0.007	-0.001	10.635	0.360	0.360	0.000	0.000	0.000	0.000
209	A	216	GLY	0	0.014	-0.014	11.280	-4.116	-4.116	0.000	0.000	0.000	0.000
210	A	217	ALA	0	-0.032	-0.006	12.872	2.522	2.522	0.000	0.000	0.000	0.000
211	A	218	VAL	0	-0.015	-0.013	12.010	-1.849	-1.849	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.039	0.010	14.519	1.974	1.974	0.000	0.000	0.000	0.000
213	A	220	SER	0	-0.036	-0.003	17.204	-1.141	-1.141	0.000	0.000	0.000	0.000
214	A	221	THR	0	-0.009	-0.029	19.941	0.238	0.238	0.000	0.000	0.000	0.000
215	A	222	TYR	0	0.028	0.018	15.613	0.548	0.548	0.000	0.000	0.000	0.000
216	A	223	ASN	0	-0.021	-0.023	17.458	-1.706	-1.706	0.000	0.000	0.000	0.000
217	A	224	TYR	0	0.066	0.008	18.672	0.200	0.200	0.000	0.000	0.000	0.000
218	A	225	LEU	0	-0.004	0.008	21.401	0.917	0.917	0.000	0.000	0.000	0.000
219	A	226	GLY	0	0.040	0.039	17.793	-0.125	-0.125	0.000	0.000	0.000	0.000
220	A	227	LYS	1	0.972	1.000	18.412	25.013	25.013	0.000	0.000	0.000	0.000
221	A	228	LYS	1	0.811	0.881	20.204	21.689	21.689	0.000	0.000	0.000	0.000
222	A	229	THR	0	-0.018	-0.015	18.396	0.577	0.577	0.000	0.000	0.000	0.000
223	A	230	ASN	0	-0.020	-0.022	14.887	-1.438	-1.438	0.000	0.000	0.000	0.000
224	A	231	GLN	0	-0.020	-0.002	18.242	0.340	0.340	0.000	0.000	0.000	0.000
225	A	232	MET	0	-0.037	0.001	21.188	1.100	1.100	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.031	-0.017	14.956	0.048	0.048	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.842	-0.910	18.536	-31.378	-31.378	0.000	0.000	0.000	0.000
228	A	235	ALA	0	-0.023	-0.015	19.928	0.597	0.597	0.000	0.000	0.000	0.000
229	A	236	PHE	0	-0.020	-0.016	18.977	1.010	1.010	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.940	-0.961	16.876	-32.973	-32.973	0.000	0.000	0.000	0.000
231	A	238	GLN	0	-0.058	-0.051	19.295	1.492	1.492	0.000	0.000	0.000	0.000
232	A	239	LYS	1	0.851	0.936	20.363	28.918	28.918	0.000	0.000	0.000	0.000
233	A	240	ASP	-1	-0.824	-0.899	24.458	-20.240	-20.240	0.000	0.000	0.000	0.000
234	A	241	PHE	0	0.015	-0.022	22.837	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	242	SER	0	-0.013	0.000	27.157	0.147	0.147	0.000	0.000	0.000	0.000
236	A	243	LEU	0	-0.019	0.007	26.967	0.266	0.266	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.021	0.007	24.276	-0.143	-0.143	0.000	0.000	0.000	0.000
238	A	245	LEU	0	0.014	0.003	25.987	-0.208	-0.208	0.000	0.000	0.000	0.000
239	A	246	ASN	0	-0.010	-0.007	28.630	0.734	0.734	0.000	0.000	0.000	0.000
240	A	247	TYR	0	0.051	0.025	24.950	0.614	0.614	0.000	0.000	0.000	0.000
241	A	248	GLN	0	0.056	0.027	24.492	-0.703	-0.703	0.000	0.000	0.000	0.000
242	A	249	PHE	0	-0.014	-0.011	26.744	0.274	0.274	0.000	0.000	0.000	0.000
243	A	250	CYS	0	-0.091	-0.047	28.571	0.727	0.727	0.000	0.000	0.000	0.000
244	A	251	ILE	0	0.035	0.015	22.933	0.400	0.400	0.000	0.000	0.000	0.000
245	A	252	GLN	0	-0.047	-0.033	27.144	0.905	0.905	0.000	0.000	0.000	0.000
246	A	253	ARG	1	0.887	0.943	29.587	19.091	19.091	0.000	0.000	0.000	0.000
247	A	254	PHE	0	0.026	0.020	27.575	0.528	0.528	0.000	0.000	0.000	0.000
248	A	255	ILE	0	0.039	0.027	24.925	0.540	0.540	0.000	0.000	0.000	0.000
249	A	256	ASN	0	0.021	-0.005	29.386	0.567	0.567	0.000	0.000	0.000	0.000
250	A	257	PHE	0	-0.054	-0.025	32.690	0.647	0.647	0.000	0.000	0.000	0.000
251	A	258	VAL	0	0.039	0.011	29.535	0.398	0.398	0.000	0.000	0.000	0.000
252	A	259	VAL	0	0.018	-0.004	30.360	0.252	0.252	0.000	0.000	0.000	0.000
253	A	260	LYS	1	0.871	0.943	32.906	16.965	16.965	0.000	0.000	0.000	0.000
254	A	261	LEU	0	-0.018	0.005	35.551	0.455	0.455	0.000	0.000	0.000	0.000
255	A	262	GLY	0	0.000	0.022	34.625	0.212	0.212	0.000	0.000	0.000	0.000
256	A	263	PHE	0	-0.045	-0.030	25.482	-0.050	-0.050	0.000	0.000	0.000	0.000
257	A	264	GLY	0	0.073	0.024	28.041	-0.068	-0.068	0.000	0.000	0.000	0.000
258	A	265	VAL	0	0.008	0.019	24.271	-0.247	-0.247	0.000	0.000	0.000	0.000
259	A	266	SER	0	0.013	-0.007	26.451	-0.558	-0.558	0.000	0.000	0.000	0.000
260	A	267	GLN	0	0.012	0.013	29.076	-0.436	-0.436	0.000	0.000	0.000	0.000
261	A	268	THR	0	-0.029	-0.016	22.618	-0.272	-0.272	0.000	0.000	0.000	0.000
262	A	269	LYS	1	0.792	0.882	24.384	22.531	22.531	0.000	0.000	0.000	0.000
263	A	270	ALA	0	-0.004	0.015	25.856	-0.040	-0.040	0.000	0.000	0.000	0.000
264	A	271	ILE	0	0.007	-0.004	26.035	0.196	0.196	0.000	0.000	0.000	0.000
265	A	272	MET	0	0.023	0.020	19.567	-0.111	-0.111	0.000	0.000	0.000	0.000
266	A	273	THR	0	-0.026	-0.003	24.262	-0.174	-0.174	0.000	0.000	0.000	0.000
267	A	274	LEU	0	-0.045	-0.015	26.552	0.215	0.215	0.000	0.000	0.000	0.000
268	A	275	VAL	0	-0.019	-0.013	24.507	0.247	0.247	0.000	0.000	0.000	0.000
269	A	276	SER	0	-0.034	-0.039	22.368	-0.339	-0.339	0.000	0.000	0.000	0.000
270	A	277	GLY	0	0.014	0.019	24.284	-0.040	-0.040	0.000	0.000	0.000	0.000
271	A	278	ILE	0	-0.051	-0.020	20.391	0.347	0.347	0.000	0.000	0.000	0.000
272	A	279	PRO	0	-0.023	-0.016	24.432	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	280	MET	0	0.008	0.002	21.098	-0.855	-0.855	0.000	0.000	0.000	0.000
274	A	281	GLY	0	0.031	0.032	25.065	-0.092	-0.092	0.000	0.000	0.000	0.000
275	A	282	PRO	0	-0.049	-0.018	28.527	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	283	PRO	0	-0.024	0.004	27.975	-0.673	-0.673	0.000	0.000	0.000	0.000
277	A	284	ARG	1	0.804	0.863	26.966	22.143	22.143	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.001	0.010	30.101	-0.088	-0.088	0.000	0.000	0.000	0.000
279	A	286	PRO	0	0.003	-0.010	30.714	-0.260	-0.260	0.000	0.000	0.000	0.000
280	A	287	LEU	0	-0.031	-0.008	27.568	0.361	0.361	0.000	0.000	0.000	0.000
281	A	288	GLN	0	0.034	0.019	32.116	0.471	0.471	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.855	0.900	32.542	17.149	17.149	0.000	0.000	0.000	0.000
283	A	290	ALA	0	0.024	0.019	32.123	0.414	0.414	0.000	0.000	0.000	0.000
284	A	291	SER	0	0.052	0.024	34.032	0.092	0.092	0.000	0.000	0.000	0.000
285	A	292	ARG	1	0.905	0.926	36.153	14.546	14.546	0.000	0.000	0.000	0.000
286	A	293	GLU	-1	-0.918	-0.945	37.738	-14.917	-14.917	0.000	0.000	0.000	0.000
287	A	294	PHE	0	0.014	0.014	31.206	-0.191	-0.191	0.000	0.000	0.000	0.000
288	A	295	THR	0	-0.004	-0.013	32.399	-0.544	-0.544	0.000	0.000	0.000	0.000
289	A	296	ASP	-1	-0.774	-0.875	34.442	-15.975	-15.975	0.000	0.000	0.000	0.000
290	A	297	SER	0	-0.045	-0.033	37.115	0.129	0.129	0.000	0.000	0.000	0.000
291	A	298	ALA	0	-0.020	-0.013	31.532	-0.141	-0.141	0.000	0.000	0.000	0.000
292	A	299	GLU	-1	-0.874	-0.937	32.819	-17.609	-17.609	0.000	0.000	0.000	0.000
293	A	300	ALA	0	0.008	0.003	33.814	-0.114	-0.114	0.000	0.000	0.000	0.000
294	A	301	LYS	1	0.879	0.956	33.447	17.302	17.302	0.000	0.000	0.000	0.000
295	A	302	LEU	0	0.021	0.010	28.213	-0.208	-0.208	0.000	0.000	0.000	0.000
296	A	303	LYS	1	0.898	0.968	31.811	16.899	16.899	0.000	0.000	0.000	0.000
297	A	304	SER	0	-0.109	-0.069	34.283	0.163	0.163	0.000	0.000	0.000	0.000
298	A	305	LEU	0	-0.074	-0.038	30.977	0.258	0.258	0.000	0.000	0.000	0.000
299	A	306	ASP	-1	-0.862	-0.911	30.953	-20.371	-20.371	0.000	0.000	0.000	0.000
300	A	307	PHE	0	-0.053	-0.034	27.706	-0.899	-0.899	0.000	0.000	0.000	0.000
301	A	308	LEU	0	-0.007	-0.003	27.711	-0.711	-0.711	0.000	0.000	0.000	0.000
302	A	309	SER	0	-0.017	-0.012	30.180	0.341	0.341	0.000	0.000	0.000	0.000
303	A	310	PHE	-1	-0.879	-0.929	32.783	-16.638	-16.638	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LYS)