FMO DATABASE

FMODB ID: N8QJQ

Calculation Name: 6A0T-B-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | 3-cyclohexyl-1-propylsulfonic acid | l-homoserine | formic acid

Ligand 3-letter code: NAP | CXS | HSE | FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6A0T

Chain ID: B

ChEMBL ID:

UniProt ID: Q5SL04

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4802760.139238
FMO2-HF: Nuclear repulsion	4680639.521621
FMO2-HF: Total energy	-122120.617617
FMO2-MP2: Total energy	-122484.961891

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-160.228	-153.301	14.832	-9.029	-12.732	-0.092

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / q_NPA : 0.893

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	3	ALA	0	-0.026	-0.022	3.821	3.437	5.315	-0.023	-0.753	-1.103	-0.001
30	A	30	SER	0	-0.056	-0.034	2.342	-5.217	-4.497	1.164	-0.495	-1.390	-0.001
31	A	31	ALA	0	-0.003	-0.006	2.528	-10.725	-8.865	0.994	-1.157	-1.698	-0.024
32	A	32	PHE	0	-0.024	-0.010	5.268	0.572	0.612	-0.001	-0.006	-0.032	0.000
33	A	33	GLY	0	-0.013	0.014	3.157	-2.512	-2.063	0.400	-0.157	-0.692	-0.001
34	A	34	VAL	0	0.013	-0.009	2.060	-25.860	-24.390	10.052	-6.054	-5.468	-0.063
35	A	35	VAL	0	-0.018	-0.022	2.914	4.511	5.010	2.246	-0.385	-2.360	-0.002
36	A	36	PRO	0	0.025	0.032	5.214	0.193	0.204	0.000	-0.022	0.011	0.000
4	A	4	LEU	0	0.067	0.044	6.295	0.397	0.397	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.899	0.942	9.062	25.104	25.104	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.015	0.013	12.045	0.892	0.892	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.016	14.960	0.440	0.440	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.023	-0.001	18.552	0.240	0.240	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.043	0.008	20.702	0.559	0.559	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.077	0.032	24.470	0.257	0.257	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.012	-0.004	24.629	-0.370	-0.370	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.013	-0.007	25.649	0.347	0.347	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.012	0.003	26.491	-0.386	-0.386	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.052	0.039	24.150	-0.155	-0.155	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.070	0.044	22.560	-0.441	-0.441	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.060	-0.052	21.565	-0.508	-0.508	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.004	0.011	21.855	-0.326	-0.326	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.030	-0.001	16.105	-0.329	-0.329	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.013	-0.003	16.972	-0.826	-0.826	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.046	-0.043	16.557	-0.851	-0.851	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.017	0.009	16.524	-0.521	-0.521	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.003	-0.004	11.945	-0.778	-0.778	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.057	-0.027	11.952	-1.483	-1.483	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.940	-0.975	12.414	-15.820	-15.820	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.833	0.919	11.702	18.052	18.052	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.031	0.005	8.391	-1.540	-1.540	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.947	-0.966	6.546	-23.467	-23.467	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.858	-0.903	6.277	-22.839	-22.839	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.004	-0.007	6.762	-1.660	-1.660	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.867	0.916	6.847	28.651	28.651	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.042	0.030	10.928	0.421	0.421	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.048	0.025	14.226	0.307	0.307	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.015	-0.026	16.686	0.860	0.860	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.024	-0.001	19.694	-0.278	-0.278	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.014	0.019	22.152	0.475	0.475	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.073	-0.049	25.560	0.154	0.154	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.979	0.983	28.584	9.078	9.078	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.830	-0.923	31.760	-8.584	-8.584	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.000	-0.010	28.618	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.873	0.932	30.115	9.095	9.095	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.915	0.969	32.109	8.976	8.976	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.010	-0.002	30.859	-0.302	-0.302	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.879	0.935	26.048	10.547	10.547	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.024	0.028	24.533	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.030	0.013	20.959	-0.435	-0.435	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.021	0.025	19.667	0.553	0.553	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.068	0.034	22.798	0.024	0.024	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.905	-0.949	21.999	-12.324	-12.324	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.031	0.012	17.260	-0.206	-0.206	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.044	-0.017	21.109	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.818	0.907	19.584	13.571	13.571	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.019	0.006	25.642	0.201	0.201	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.868	-0.928	28.104	-9.975	-9.975	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.036	-0.014	28.820	0.304	0.304	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.010	-0.027	19.983	-0.072	-0.072	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.838	-0.927	22.247	-13.681	-13.681	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.055	-0.035	20.710	-0.489	-0.489	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.015	0.004	19.950	-0.689	-0.689	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.944	-0.962	16.522	-18.378	-18.378	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.101	-0.057	15.329	-1.474	-1.474	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.809	-0.895	11.254	-26.438	-26.438	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.013	-0.008	13.693	0.516	0.516	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.014	0.013	16.178	0.209	0.209	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.003	0.000	17.454	0.025	0.025	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.762	-0.868	20.520	-10.716	-10.716	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.012	-0.016	24.210	0.074	0.074	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.112	-0.039	26.561	0.102	0.102	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.018	0.020	29.372	0.307	0.307	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.014	-0.013	32.121	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.070	0.034	33.621	-0.281	-0.281	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.849	-0.947	33.952	-8.667	-8.667	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.088	-0.042	33.307	-0.127	-0.127	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.042	0.009	29.295	-0.197	-0.197	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.041	0.031	29.558	-0.358	-0.358	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.868	0.933	30.763	8.934	8.934	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.051	-0.020	27.309	-0.108	-0.108	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.002	-0.013	25.384	-0.415	-0.415	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.025	0.025	26.001	-0.354	-0.354	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.007	-0.012	26.924	-0.189	-0.189	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.005	0.011	22.010	-0.267	-0.267	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.023	-0.007	22.838	-0.384	-0.384	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.919	-0.968	24.641	-10.798	-10.798	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.085	-0.033	22.180	0.019	0.019	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.009	-0.001	21.157	-0.625	-0.625	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.051	-0.010	17.605	-0.735	-0.735	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.032	-0.015	16.803	0.818	0.818	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.015	-0.003	19.439	-0.218	-0.218	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.008	0.003	16.754	0.152	0.152	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.020	-0.040	21.285	0.250	0.250	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.018	-0.001	24.591	0.040	0.040	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.126	-0.065	26.682	0.719	0.719	0.000	0.000	0.000	0.000
99	A	99	LYS	0	0.045	0.017	29.738	0.067	0.067	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.035	0.020	32.539	0.099	0.099	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.024	-0.004	29.154	0.174	0.174	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.029	0.021	28.256	0.112	0.112	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.011	-0.007	32.599	0.159	0.159	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.864	-0.922	36.182	-7.787	-7.787	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.005	0.004	34.055	0.166	0.166	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.038	-0.033	31.114	-0.287	-0.287	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.941	-0.971	34.871	-8.115	-8.115	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.016	-0.011	33.725	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.007	-0.003	29.099	-0.319	-0.319	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.808	0.896	30.123	8.598	8.598	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.023	0.005	30.807	-0.218	-0.218	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.063	0.032	26.128	-0.274	-0.274	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.019	-0.005	25.955	-0.505	-0.505	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.862	-0.926	27.302	-9.676	-9.676	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.938	-0.962	25.030	-11.773	-11.773	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.031	-0.017	23.458	-0.609	-0.609	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.011	0.010	20.673	-0.698	-0.698	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.011	-0.002	22.042	-0.329	-0.329	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.036	-0.030	17.977	0.331	0.331	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.009	-0.020	22.592	0.450	0.450	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.712	-0.809	23.549	-11.118	-11.118	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.035	-0.023	23.516	0.425	0.425	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.010	-0.014	25.552	0.424	0.424	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.000	-0.011	28.820	0.511	0.511	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.077	-0.021	29.627	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.025	0.020	27.552	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.024	0.008	24.492	-0.308	-0.308	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.090	-0.037	25.091	-0.141	-0.141	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.023	-0.009	24.921	0.097	0.097	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.026	0.002	27.270	0.422	0.422	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.007	-0.005	27.283	0.323	0.323	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.021	-0.021	25.019	0.223	0.223	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.057	-0.015	27.151	0.122	0.122	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.021	-0.007	30.154	0.258	0.258	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.823	-0.891	26.152	-12.078	-12.078	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.039	-0.022	28.486	0.016	0.016	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.017	-0.016	30.667	0.253	0.253	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.797	0.896	29.092	10.678	10.678	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.046	-0.002	34.377	0.090	0.090	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.090	-0.063	35.644	0.294	0.294	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.915	-0.952	38.684	-7.416	-7.416	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.001	-0.001	39.535	0.060	0.060	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.079	-0.027	41.893	0.142	0.142	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.807	-0.886	43.845	-6.619	-6.619	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.010	0.015	37.455	-0.146	-0.146	0.000	0.000	0.000	0.000
146	A	146	HIS	1	0.784	0.863	41.114	7.127	7.127	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.079	0.033	38.825	-0.154	-0.154	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.037	0.002	38.915	0.146	0.146	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.023	0.010	35.611	-0.168	-0.168	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.011	0.003	35.706	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.037	0.027	35.866	0.129	0.129	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.031	-0.035	36.824	0.125	0.125	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.002	-0.024	39.345	0.193	0.193	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.021	0.007	37.910	0.196	0.196	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.027	-0.031	38.903	0.093	0.093	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.006	-0.007	41.130	0.171	0.171	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.023	-0.013	44.420	0.171	0.171	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.016	0.003	39.597	0.075	0.075	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.801	-0.877	43.429	-6.784	-6.784	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.055	-0.009	46.194	0.188	0.188	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.768	-0.850	47.193	-6.349	-6.349	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.798	0.894	42.739	7.048	7.048	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.012	-0.004	49.667	0.061	0.061	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.672	0.806	44.598	6.677	6.677	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.029	-0.067	50.741	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.099	0.021	47.555	-0.123	-0.123	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.016	-0.002	47.387	-0.137	-0.137	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.789	-0.860	46.869	-6.300	-6.300	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.050	0.030	44.232	-0.159	-0.159	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.033	0.016	42.319	-0.202	-0.202	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.012	-0.001	41.976	-0.188	-0.188	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.821	-0.871	40.765	-7.124	-7.124	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.052	0.029	38.332	-0.226	-0.226	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.019	-0.009	37.249	-0.163	-0.163	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.887	0.945	36.729	6.952	6.952	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.046	-0.012	34.571	-0.208	-0.208	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.047	-0.018	32.659	-0.302	-0.302	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.074	-0.063	32.506	-0.194	-0.194	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.020	0.004	34.718	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.909	-0.953	34.421	-9.131	-9.131	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.088	-0.058	36.268	0.167	0.167	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.836	-0.884	38.001	-7.002	-7.002	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.022	0.006	40.863	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.051	-0.057	41.893	0.082	0.082	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.047	0.020	38.792	0.049	0.049	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.745	-0.840	38.425	-8.111	-8.111	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.079	-0.045	41.090	0.075	0.075	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.880	-0.957	44.740	-6.242	-6.242	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.009	-0.002	42.934	0.041	0.041	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.013	0.015	41.292	-0.096	-0.096	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.722	-0.831	35.748	-8.769	-8.769	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.032	-0.021	37.589	-0.190	-0.190	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.044	0.020	39.563	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.037	-0.027	36.490	-0.156	-0.156	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.815	0.880	32.993	8.865	8.865	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.057	-0.026	36.105	-0.133	-0.133	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.004	-0.017	37.705	0.040	0.040	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.009	0.009	31.340	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.014	-0.003	33.323	-0.141	-0.141	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.009	0.002	35.556	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.776	0.894	34.701	8.737	8.737	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.002	0.026	29.638	-0.102	-0.102	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.001	-0.001	33.386	-0.095	-0.095	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.043	-0.020	36.056	0.089	0.089	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.821	-0.937	38.598	-7.654	-7.654	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.015	0.027	35.142	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.016	-0.023	36.725	-0.136	-0.136	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.016	0.008	39.496	0.110	0.110	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.042	0.012	39.840	-0.202	-0.202	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.049	0.008	39.862	0.046	0.046	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.018	-0.017	41.758	0.095	0.095	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.939	-0.957	44.822	-6.467	-6.467	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.119	-0.047	41.936	0.045	0.045	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.920	-0.945	45.404	-6.243	-6.243	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.002	-0.016	45.595	-0.131	-0.131	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.040	-0.015	47.504	0.195	0.195	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.080	0.045	47.220	-0.103	-0.103	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.062	-0.044	45.571	0.109	0.109	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.009	0.008	48.869	0.093	0.093	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.964	0.982	51.522	5.754	5.754	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.046	-0.008	49.213	0.087	0.087	0.000	0.000	0.000	0.000
222	A	222	THR	0	0.049	0.006	52.619	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.053	0.016	52.350	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.870	-0.924	53.855	-5.112	-5.112	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.022	-0.009	54.256	0.040	0.040	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.024	-0.004	49.000	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	GLN	0	0.022	0.001	52.974	0.097	0.097	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.873	0.932	54.999	5.164	5.164	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.033	-0.015	53.083	0.058	0.058	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.848	-0.929	50.766	-6.029	-6.029	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.041	-0.018	54.037	0.030	0.030	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.809	0.899	55.793	5.593	5.593	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.007	0.021	54.438	0.013	0.013	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.801	-0.861	52.330	-5.716	-5.716	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.810	0.892	47.606	6.103	6.103	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.018	0.020	49.651	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.767	0.847	43.428	6.663	6.663	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.050	0.036	42.693	0.108	0.108	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.053	-0.040	43.084	-0.183	-0.183	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.027	0.022	40.575	0.139	0.139	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.032	-0.024	42.355	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.033	0.031	40.275	0.079	0.079	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.013	-0.016	43.855	-0.045	-0.045	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.078	0.033	46.845	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.776	-0.879	49.155	-5.949	-5.949	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.002	-0.011	52.414	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.046	-0.018	51.845	0.014	0.014	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.910	0.963	49.186	6.152	6.152	0.000	0.000	0.000	0.000
249	A	249	TRP	0	0.013	0.000	43.725	0.042	0.042	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.831	0.894	46.781	6.231	6.231	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.043	0.020	43.552	-0.114	-0.114	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.017	-0.012	45.386	0.132	0.132	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.025	-0.015	42.843	-0.105	-0.105	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.016	0.007	45.814	0.133	0.133	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.007	0.000	47.530	-0.112	-0.112	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.856	0.938	47.829	6.443	6.443	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.854	0.895	49.616	5.507	5.507	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.009	0.012	45.269	0.010	0.010	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.035	0.004	49.409	0.074	0.074	0.000	0.000	0.000	0.000
260	A	260	GLN	0	0.040	0.025	48.745	-0.138	-0.138	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.903	-0.956	47.391	-6.311	-6.311	0.000	0.000	0.000	0.000
262	A	262	HIS	0	-0.008	0.007	43.436	-0.113	-0.113	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.025	-0.021	40.589	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.012	0.005	40.060	-0.124	-0.124	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.019	0.002	42.187	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.865	0.932	41.542	7.038	7.038	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.006	0.015	38.333	-0.117	-0.117	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.929	0.962	35.734	7.920	7.920	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.001	0.010	34.668	-0.265	-0.265	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.047	-0.052	33.952	0.092	0.092	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.002	-0.006	34.672	-0.159	-0.159	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.028	0.015	33.521	0.152	0.152	0.000	0.000	0.000	0.000
273	A	273	TRP	0	-0.045	-0.039	36.660	-0.070	-0.070	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.018	0.000	37.452	0.060	0.060	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.782	0.860	40.291	6.763	6.763	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.034	0.009	39.853	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.933	0.998	41.861	6.966	6.966	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.004	-0.022	40.611	-0.090	-0.090	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.023	-0.008	36.343	0.112	0.112	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.035	0.026	40.321	0.046	0.046	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.890	-0.941	41.468	-7.172	-7.172	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.000	0.002	36.089	-0.118	-0.118	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.029	-0.040	36.386	0.115	0.115	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.025	0.025	30.361	-0.151	-0.151	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.025	-0.018	32.723	0.277	0.277	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.040	0.019	30.486	-0.231	-0.231	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.019	-0.023	28.921	0.270	0.270	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.028	0.025	29.842	-0.282	-0.282	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.002	0.003	31.084	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.063	0.042	30.201	-0.040	-0.040	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.005	0.004	27.069	-0.291	-0.291	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.021	0.002	23.691	-0.366	-0.366	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.003	0.009	23.316	-0.449	-0.449	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.024	-0.007	24.408	-0.245	-0.245	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.014	0.001	20.759	-0.397	-0.397	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.005	-0.006	19.875	-0.927	-0.927	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.066	0.034	20.010	-0.483	-0.483	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.004	-0.006	19.763	-0.345	-0.345	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.010	-0.012	11.610	-0.653	-0.653	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.011	-0.001	15.905	-0.970	-0.970	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.721	-0.884	17.655	-14.569	-14.569	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.040	-0.008	11.321	-0.574	-0.574	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.032	-0.021	11.455	-1.401	-1.401	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.718	0.836	14.145	13.197	13.197	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.042	0.023	11.597	-0.461	-0.461	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.008	-0.008	8.586	-0.875	-0.875	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.115	-0.063	11.420	-1.084	-1.084	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.003	0.005	13.971	0.299	0.299	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.041	-0.005	14.844	1.125	1.125	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.050	0.040	18.185	-0.484	-0.484	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.060	0.030	20.518	0.035	0.035	0.000	0.000	0.000	0.000
312	A	312	HIS	0	-0.071	-0.035	22.432	0.178	0.178	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.016	0.027	25.236	0.382	0.382	0.000	0.000	0.000	0.000
314	A	314	PRO	0	0.032	0.020	27.878	0.254	0.254	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.011	0.019	31.687	-0.128	-0.128	0.000	0.000	0.000	0.000
316	A	316	PRO	0	-0.031	-0.032	31.974	0.186	0.186	0.000	0.000	0.000	0.000
317	A	317	ARG	1	0.896	0.943	34.435	8.964	8.964	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.088	0.063	38.280	-0.058	-0.058	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.840	0.903	41.139	7.656	7.656	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.029	0.031	43.415	-0.075	-0.075	0.000	0.000	0.000	0.000
321	A	321	PRO	0	-0.021	0.011	45.671	-0.114	-0.114	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.024	-0.014	46.691	0.122	0.122	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.853	-0.907	48.437	-6.430	-6.430	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.835	-0.901	49.873	-6.054	-6.054	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.011	-0.008	50.130	0.031	0.031	0.000	0.000	0.000	0.000
326	A	326	SER	0	-0.021	-0.014	50.426	0.090	0.090	0.000	0.000	0.000	0.000
327	A	327	PRO	0	-0.046	-0.014	48.388	-0.104	-0.104	0.000	0.000	0.000	0.000
328	A	328	TRP	0	0.043	0.019	45.209	0.092	0.092	0.000	0.000	0.000	0.000
329	A	329	PRO	0	0.008	-0.003	51.362	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.033	0.022	52.991	-0.104	-0.104	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.091	-0.055	52.652	0.061	0.061	0.000	0.000	0.000	0.000
332	A	332	GLU	-2	-1.881	-1.924	55.322	-10.510	-10.510	0.000	0.000	0.000	0.000

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