FMO DATABASE

FMODB ID: VY5G1

Calculation Name: 1V82-A-Xray547

Preferred Name:

Target Type:

Ligand Name: l(+)-tartaric acid

Ligand 3-letter code: TLA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V82

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P2W7

Base Structure: X-ray

Registration Date: 2025-10-05

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3448401.49732
FMO2-HF: Nuclear repulsion	3348392.165407
FMO2-HF: Total energy	-100009.331914
FMO2-MP2: Total energy	-100305.973692

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:83:LEU)

Summations of interaction energy for fragment #1(A:83: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.
117.1	124.312	7.092	-4.424	-9.882	-0.034

Interaction energy analysis for fragmet #1(A:83:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.928

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	85	THR	0	0.018	0.016	3.185	-1.073	1.019	0.074	-1.037	-1.129	-0.005
31	A	113	PRO	0	0.041	0.029	2.299	-1.558	-1.117	1.316	-0.380	-1.378	-0.003
32	A	114	ASN	0	-0.002	-0.024	2.623	-0.571	2.222	2.014	-1.505	-3.302	-0.017
33	A	115	LEU	0	0.032	0.033	4.224	-1.300	-1.224	0.000	-0.021	-0.055	0.000
106	A	188	PRO	0	-0.017	-0.013	4.621	0.901	1.005	-0.001	-0.014	-0.090	0.000
124	A	206	GLU	-1	-0.753	-0.848	3.511	-44.937	-44.175	0.012	-0.354	-0.420	-0.002
127	A	209	ARG	1	0.722	0.832	2.237	45.084	46.028	3.677	-1.113	-3.508	-0.007
4	A	86	ILE	0	-0.021	-0.003	5.520	3.296	3.296	0.000	0.000	0.000	0.000
5	A	87	HIS	0	0.032	0.015	7.729	2.619	2.619	0.000	0.000	0.000	0.000
6	A	88	VAL	0	0.015	0.005	10.867	1.029	1.029	0.000	0.000	0.000	0.000
7	A	89	VAL	0	-0.001	-0.001	13.298	0.732	0.732	0.000	0.000	0.000	0.000
8	A	90	THR	0	0.011	0.010	16.893	0.106	0.106	0.000	0.000	0.000	0.000
9	A	91	PRO	0	-0.055	-0.013	19.327	0.356	0.356	0.000	0.000	0.000	0.000
10	A	92	THR	0	0.006	-0.012	23.058	0.188	0.188	0.000	0.000	0.000	0.000
11	A	93	TYR	0	0.027	-0.017	25.184	0.442	0.442	0.000	0.000	0.000	0.000
12	A	94	SER	0	0.038	0.021	28.939	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	95	ARG	1	0.742	0.842	26.256	11.016	11.016	0.000	0.000	0.000	0.000
14	A	96	PRO	0	0.040	0.001	31.364	-0.267	-0.267	0.000	0.000	0.000	0.000
15	A	97	VAL	0	0.075	0.053	28.939	0.026	0.026	0.000	0.000	0.000	0.000
16	A	98	GLN	0	-0.009	-0.005	26.248	0.060	0.060	0.000	0.000	0.000	0.000
17	A	99	LYS	1	0.890	0.940	25.562	9.444	9.444	0.000	0.000	0.000	0.000
18	A	100	ALA	0	0.038	0.035	24.890	-0.409	-0.409	0.000	0.000	0.000	0.000
19	A	101	GLU	-1	-0.790	-0.853	23.872	-11.436	-11.436	0.000	0.000	0.000	0.000
20	A	102	LEU	0	0.000	-0.008	21.019	-0.617	-0.617	0.000	0.000	0.000	0.000
21	A	103	THR	0	0.016	-0.004	20.000	-0.681	-0.681	0.000	0.000	0.000	0.000
22	A	104	ARG	1	0.839	0.898	19.872	10.799	10.799	0.000	0.000	0.000	0.000
23	A	105	MET	0	-0.019	0.013	15.934	-0.324	-0.324	0.000	0.000	0.000	0.000
24	A	106	ALA	0	0.028	0.008	15.875	-1.021	-1.021	0.000	0.000	0.000	0.000
25	A	107	ASN	0	0.000	-0.014	15.034	-1.087	-1.087	0.000	0.000	0.000	0.000
26	A	108	THR	0	-0.061	-0.018	13.501	-0.170	-0.170	0.000	0.000	0.000	0.000
27	A	109	LEU	0	0.004	-0.031	11.355	-1.185	-1.185	0.000	0.000	0.000	0.000
28	A	110	LEU	0	-0.009	-0.003	10.219	-1.875	-1.875	0.000	0.000	0.000	0.000
29	A	111	HIS	0	-0.038	0.004	10.075	-0.998	-0.998	0.000	0.000	0.000	0.000
30	A	112	VAL	0	-0.063	-0.016	5.921	-1.854	-1.854	0.000	0.000	0.000	0.000
34	A	116	HIS	0	-0.024	-0.010	7.696	1.612	1.612	0.000	0.000	0.000	0.000
35	A	117	TRP	0	-0.006	-0.026	10.950	0.359	0.359	0.000	0.000	0.000	0.000
36	A	118	LEU	0	-0.012	0.004	14.123	0.773	0.773	0.000	0.000	0.000	0.000
37	A	119	VAL	0	0.034	0.027	16.558	0.612	0.612	0.000	0.000	0.000	0.000
38	A	120	VAL	0	-0.019	-0.018	19.662	0.383	0.383	0.000	0.000	0.000	0.000
39	A	121	GLU	-1	-0.696	-0.807	22.927	-10.904	-10.904	0.000	0.000	0.000	0.000
40	A	122	ASP	-1	-0.844	-0.903	26.331	-9.465	-9.465	0.000	0.000	0.000	0.000
41	A	123	ALA	0	0.019	0.009	29.490	0.326	0.326	0.000	0.000	0.000	0.000
42	A	124	PRO	0	0.024	0.021	30.950	-0.279	-0.279	0.000	0.000	0.000	0.000
43	A	125	ARG	1	0.875	0.918	31.259	9.561	9.561	0.000	0.000	0.000	0.000
44	A	126	ARG	1	0.935	0.989	25.172	11.524	11.524	0.000	0.000	0.000	0.000
45	A	127	THR	0	-0.007	-0.032	28.097	0.338	0.338	0.000	0.000	0.000	0.000
46	A	128	PRO	0	0.028	-0.010	28.050	-0.351	-0.351	0.000	0.000	0.000	0.000
47	A	129	LEU	0	0.016	0.036	26.634	-0.226	-0.226	0.000	0.000	0.000	0.000
48	A	130	THR	0	-0.007	-0.033	23.140	-0.319	-0.319	0.000	0.000	0.000	0.000
49	A	131	ALA	0	-0.010	-0.009	23.429	-0.481	-0.481	0.000	0.000	0.000	0.000
50	A	132	ARG	1	0.805	0.910	23.868	9.675	9.675	0.000	0.000	0.000	0.000
51	A	133	LEU	0	0.030	0.021	20.713	-0.309	-0.309	0.000	0.000	0.000	0.000
52	A	134	LEU	0	-0.011	-0.013	18.304	-0.457	-0.457	0.000	0.000	0.000	0.000
53	A	135	ARG	1	0.858	0.922	18.729	10.959	10.959	0.000	0.000	0.000	0.000
54	A	136	ASP	-1	-0.826	-0.908	19.986	-12.040	-12.040	0.000	0.000	0.000	0.000
55	A	137	THR	0	-0.088	-0.044	16.895	-0.435	-0.435	0.000	0.000	0.000	0.000
56	A	138	GLY	0	0.033	0.025	16.258	-0.422	-0.422	0.000	0.000	0.000	0.000
57	A	139	LEU	0	-0.035	-0.010	11.935	-1.296	-1.296	0.000	0.000	0.000	0.000
58	A	140	ASN	0	-0.014	-0.001	9.662	1.984	1.984	0.000	0.000	0.000	0.000
59	A	141	TYR	0	-0.012	-0.019	12.482	-0.462	-0.462	0.000	0.000	0.000	0.000
60	A	142	THR	0	0.000	-0.004	15.224	0.469	0.469	0.000	0.000	0.000	0.000
61	A	143	HIS	0	-0.069	-0.040	18.024	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	144	LEU	0	-0.035	-0.019	21.009	0.523	0.523	0.000	0.000	0.000	0.000
63	A	145	HIS	0	-0.012	-0.008	23.687	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	146	VAL	0	-0.006	-0.006	26.932	0.045	0.045	0.000	0.000	0.000	0.000
65	A	147	GLU	-1	-0.901	-0.936	29.321	-8.596	-8.596	0.000	0.000	0.000	0.000
66	A	148	THR	0	-0.011	-0.030	31.178	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	149	PRO	0	0.036	0.016	33.078	0.196	0.196	0.000	0.000	0.000	0.000
68	A	150	ARG	1	1.021	1.001	36.811	7.426	7.426	0.000	0.000	0.000	0.000
69	A	151	ASN	0	0.006	0.000	39.363	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	152	TYR	0	-0.018	-0.010	34.692	0.086	0.086	0.000	0.000	0.000	0.000
71	A	153	LYS	1	0.792	0.896	33.267	8.882	8.882	0.000	0.000	0.000	0.000
72	A	154	LEU	0	-0.015	-0.011	38.312	0.073	0.073	0.000	0.000	0.000	0.000
73	A	155	ARG	1	0.836	0.907	39.674	7.449	7.449	0.000	0.000	0.000	0.000
74	A	156	GLY	0	0.097	0.059	43.313	0.136	0.136	0.000	0.000	0.000	0.000
75	A	157	ASP	-1	-0.802	-0.895	42.742	-7.518	-7.518	0.000	0.000	0.000	0.000
76	A	158	ALA	0	0.064	0.046	44.092	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	159	ARG	1	0.903	0.945	40.319	7.297	7.297	0.000	0.000	0.000	0.000
78	A	160	ASP	-1	-0.807	-0.910	38.836	-7.861	-7.861	0.000	0.000	0.000	0.000
79	A	161	PRO	0	-0.027	-0.017	38.380	-0.192	-0.192	0.000	0.000	0.000	0.000
80	A	162	ARG	1	0.794	0.886	36.256	7.770	7.770	0.000	0.000	0.000	0.000
81	A	163	ILE	0	0.059	0.038	32.694	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	164	PRO	0	-0.004	0.015	29.941	0.194	0.194	0.000	0.000	0.000	0.000
83	A	165	ARG	1	0.931	0.952	28.857	9.485	9.485	0.000	0.000	0.000	0.000
84	A	166	GLY	0	0.077	0.043	26.330	-0.253	-0.253	0.000	0.000	0.000	0.000
85	A	167	THR	0	-0.015	0.005	25.831	-0.462	-0.462	0.000	0.000	0.000	0.000
86	A	168	MET	0	-0.004	0.000	26.734	-0.118	-0.118	0.000	0.000	0.000	0.000
87	A	169	GLN	0	0.002	-0.005	24.486	-0.276	-0.276	0.000	0.000	0.000	0.000
88	A	170	ARG	1	0.871	0.912	21.741	11.771	11.771	0.000	0.000	0.000	0.000
89	A	171	ASN	0	0.010	-0.015	21.986	-0.868	-0.868	0.000	0.000	0.000	0.000
90	A	172	LEU	0	-0.003	0.007	24.159	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	173	ALA	0	0.032	0.023	18.757	-0.277	-0.277	0.000	0.000	0.000	0.000
92	A	174	LEU	0	-0.028	-0.014	19.176	-0.648	-0.648	0.000	0.000	0.000	0.000
93	A	175	ARG	1	0.905	0.967	20.795	11.263	11.263	0.000	0.000	0.000	0.000
94	A	176	TRP	0	0.101	0.034	15.676	-0.430	-0.430	0.000	0.000	0.000	0.000
95	A	177	LEU	0	0.004	0.000	14.754	-0.525	-0.525	0.000	0.000	0.000	0.000
96	A	178	ARG	1	0.751	0.852	18.249	13.530	13.530	0.000	0.000	0.000	0.000
97	A	179	GLU	-1	-0.927	-0.956	20.868	-12.046	-12.046	0.000	0.000	0.000	0.000
98	A	180	THR	0	-0.041	-0.006	16.993	0.272	0.272	0.000	0.000	0.000	0.000
99	A	181	PHE	0	-0.040	-0.023	12.497	-1.087	-1.087	0.000	0.000	0.000	0.000
100	A	182	PRO	0	0.060	0.037	16.382	0.716	0.716	0.000	0.000	0.000	0.000
101	A	183	ARG	1	0.991	0.984	17.418	12.545	12.545	0.000	0.000	0.000	0.000
102	A	184	ASN	0	-0.014	-0.020	17.329	-0.270	-0.270	0.000	0.000	0.000	0.000
103	A	185	SER	0	-0.001	0.016	13.367	-1.094	-1.094	0.000	0.000	0.000	0.000
104	A	186	SER	0	0.000	-0.020	11.815	-0.273	-0.273	0.000	0.000	0.000	0.000
105	A	187	GLN	0	0.039	0.044	7.252	-1.871	-1.871	0.000	0.000	0.000	0.000
107	A	189	GLY	0	0.029	0.015	6.548	-4.859	-4.859	0.000	0.000	0.000	0.000
108	A	190	VAL	0	-0.055	-0.010	8.150	2.427	2.427	0.000	0.000	0.000	0.000
109	A	191	VAL	0	0.001	0.008	9.949	-0.283	-0.283	0.000	0.000	0.000	0.000
110	A	192	TYR	0	-0.007	-0.028	12.567	0.328	0.328	0.000	0.000	0.000	0.000
111	A	193	PHE	0	0.016	-0.001	14.293	0.207	0.207	0.000	0.000	0.000	0.000
112	A	194	ALA	0	0.026	0.021	16.068	0.292	0.292	0.000	0.000	0.000	0.000
113	A	195	ASP	-1	-0.775	-0.879	18.164	-12.502	-12.502	0.000	0.000	0.000	0.000
114	A	196	ASP	-1	-0.726	-0.820	20.762	-11.953	-11.953	0.000	0.000	0.000	0.000
115	A	197	ASP	-1	-0.823	-0.878	21.856	-11.323	-11.323	0.000	0.000	0.000	0.000
116	A	198	ASN	0	-0.024	0.013	20.796	0.756	0.756	0.000	0.000	0.000	0.000
117	A	199	THR	0	0.019	0.004	19.894	-0.289	-0.289	0.000	0.000	0.000	0.000
118	A	200	TYR	0	0.001	-0.032	14.931	-0.195	-0.195	0.000	0.000	0.000	0.000
119	A	201	SER	0	-0.025	-0.019	14.628	-0.220	-0.220	0.000	0.000	0.000	0.000
120	A	202	LEU	0	0.058	0.014	10.275	-0.648	-0.648	0.000	0.000	0.000	0.000
121	A	203	GLU	-1	-0.786	-0.876	9.696	-18.803	-18.803	0.000	0.000	0.000	0.000
122	A	204	LEU	0	-0.010	-0.004	10.063	-1.093	-1.093	0.000	0.000	0.000	0.000
123	A	205	PHE	0	0.029	0.009	7.681	-0.511	-0.511	0.000	0.000	0.000	0.000
125	A	207	GLU	-1	-0.843	-0.916	6.341	-21.084	-21.084	0.000	0.000	0.000	0.000
126	A	208	MET	0	-0.020	-0.002	9.103	-0.388	-0.388	0.000	0.000	0.000	0.000
128	A	210	SER	0	-0.030	-0.015	6.180	-1.986	-1.986	0.000	0.000	0.000	0.000
129	A	211	THR	0	-0.055	-0.022	7.443	2.829	2.829	0.000	0.000	0.000	0.000
130	A	212	ARG	1	0.880	0.938	10.451	22.329	22.329	0.000	0.000	0.000	0.000
131	A	213	ARG	1	0.814	0.895	12.733	17.632	17.632	0.000	0.000	0.000	0.000
132	A	214	VAL	0	0.046	0.009	15.874	-0.167	-0.167	0.000	0.000	0.000	0.000
133	A	215	SER	0	-0.041	-0.016	12.632	0.577	0.577	0.000	0.000	0.000	0.000
134	A	216	VAL	0	0.018	0.005	15.389	0.422	0.422	0.000	0.000	0.000	0.000
135	A	217	TRP	0	-0.005	-0.006	13.436	-0.513	-0.513	0.000	0.000	0.000	0.000
136	A	218	PRO	0	-0.014	-0.020	18.386	0.437	0.437	0.000	0.000	0.000	0.000
137	A	219	VAL	0	-0.019	0.023	19.978	-0.540	-0.540	0.000	0.000	0.000	0.000
138	A	220	ALA	0	0.004	-0.009	22.150	0.547	0.547	0.000	0.000	0.000	0.000
139	A	221	PHE	0	0.004	-0.014	24.701	-0.193	-0.193	0.000	0.000	0.000	0.000
140	A	222	VAL	0	0.049	0.041	25.285	0.120	0.120	0.000	0.000	0.000	0.000
141	A	223	GLY	0	0.024	0.002	28.191	0.158	0.158	0.000	0.000	0.000	0.000
142	A	224	GLY	0	-0.044	-0.015	30.908	0.251	0.251	0.000	0.000	0.000	0.000
143	A	225	LEU	0	-0.040	-0.013	30.235	0.248	0.248	0.000	0.000	0.000	0.000
144	A	226	ARG	1	0.985	0.982	29.240	9.358	9.358	0.000	0.000	0.000	0.000
145	A	227	TYR	0	0.006	-0.009	25.122	-0.248	-0.248	0.000	0.000	0.000	0.000
146	A	228	GLU	-1	-0.850	-0.895	25.862	-10.048	-10.048	0.000	0.000	0.000	0.000
147	A	229	ALA	0	0.011	-0.008	23.635	-0.490	-0.490	0.000	0.000	0.000	0.000
148	A	230	PRO	0	0.046	0.023	20.808	0.532	0.532	0.000	0.000	0.000	0.000
149	A	231	ARG	1	0.909	0.956	24.090	9.784	9.784	0.000	0.000	0.000	0.000
150	A	232	VAL	0	0.013	0.019	21.647	0.077	0.077	0.000	0.000	0.000	0.000
151	A	233	ASN	0	0.013	0.008	24.838	0.132	0.132	0.000	0.000	0.000	0.000
152	A	234	GLY	0	0.046	0.008	25.389	-0.362	-0.362	0.000	0.000	0.000	0.000
153	A	235	ALA	0	-0.004	0.007	25.404	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	236	GLY	0	0.023	0.017	21.435	-0.409	-0.409	0.000	0.000	0.000	0.000
155	A	237	LYS	1	0.845	0.920	21.042	13.015	13.015	0.000	0.000	0.000	0.000
156	A	238	VAL	0	0.006	0.005	21.414	0.396	0.396	0.000	0.000	0.000	0.000
157	A	239	VAL	0	-0.003	-0.007	24.183	0.230	0.230	0.000	0.000	0.000	0.000
158	A	240	ARG	1	0.826	0.897	27.402	9.849	9.849	0.000	0.000	0.000	0.000
159	A	241	TRP	0	0.018	0.030	22.753	-0.584	-0.584	0.000	0.000	0.000	0.000
160	A	242	LYS	1	0.898	0.953	26.284	11.172	11.172	0.000	0.000	0.000	0.000
161	A	243	THR	0	0.012	-0.013	28.575	-0.198	-0.198	0.000	0.000	0.000	0.000
162	A	244	VAL	0	0.051	0.029	31.112	0.181	0.181	0.000	0.000	0.000	0.000
163	A	245	PHE	0	0.039	0.024	32.268	0.183	0.183	0.000	0.000	0.000	0.000
164	A	246	ASP	-1	-0.788	-0.851	32.773	-8.774	-8.774	0.000	0.000	0.000	0.000
165	A	247	PRO	0	0.036	0.024	31.650	-0.298	-0.298	0.000	0.000	0.000	0.000
166	A	248	HIS	0	-0.008	-0.019	31.934	-0.398	-0.398	0.000	0.000	0.000	0.000
167	A	249	ARG	1	0.811	0.928	28.854	10.095	10.095	0.000	0.000	0.000	0.000
168	A	250	PRO	0	-0.033	-0.030	29.071	-0.180	-0.180	0.000	0.000	0.000	0.000
169	A	251	PHE	0	0.024	-0.004	23.419	-0.238	-0.238	0.000	0.000	0.000	0.000
170	A	252	ALA	0	-0.021	-0.012	26.721	0.053	0.053	0.000	0.000	0.000	0.000
171	A	253	ILE	0	-0.016	-0.005	20.980	-0.052	-0.052	0.000	0.000	0.000	0.000
172	A	254	ASP	-1	-0.768	-0.894	23.205	-12.086	-12.086	0.000	0.000	0.000	0.000
173	A	255	MET	0	-0.018	-0.007	21.258	-0.730	-0.730	0.000	0.000	0.000	0.000
174	A	256	ALA	0	0.008	0.027	19.052	-0.669	-0.669	0.000	0.000	0.000	0.000
175	A	257	GLY	0	0.027	-0.006	18.064	-0.668	-0.668	0.000	0.000	0.000	0.000
176	A	258	PHE	0	-0.018	-0.020	17.304	-0.087	-0.087	0.000	0.000	0.000	0.000
177	A	259	ALA	0	0.045	0.032	12.874	-0.169	-0.169	0.000	0.000	0.000	0.000
178	A	260	VAL	0	-0.023	-0.013	14.285	0.629	0.629	0.000	0.000	0.000	0.000
179	A	261	ASN	0	0.001	-0.005	10.259	-0.446	-0.446	0.000	0.000	0.000	0.000
180	A	262	LEU	0	0.020	0.001	11.439	1.809	1.809	0.000	0.000	0.000	0.000
181	A	263	ARG	1	0.937	0.955	13.003	21.647	21.647	0.000	0.000	0.000	0.000
182	A	264	LEU	0	-0.046	-0.013	14.712	1.376	1.376	0.000	0.000	0.000	0.000
183	A	265	ILE	0	0.020	0.006	16.705	1.206	1.206	0.000	0.000	0.000	0.000
184	A	266	LEU	0	0.002	0.022	15.096	0.995	0.995	0.000	0.000	0.000	0.000
185	A	267	GLN	0	-0.024	-0.019	17.840	0.228	0.228	0.000	0.000	0.000	0.000
186	A	268	ARG	1	0.800	0.892	20.608	14.278	14.278	0.000	0.000	0.000	0.000
187	A	269	SER	0	0.037	-0.002	23.043	0.007	0.007	0.000	0.000	0.000	0.000
188	A	270	GLN	0	-0.005	0.000	24.069	-0.159	-0.159	0.000	0.000	0.000	0.000
189	A	271	ALA	0	0.036	0.051	23.546	0.307	0.307	0.000	0.000	0.000	0.000
190	A	272	TYR	0	-0.016	-0.013	24.047	-0.701	-0.701	0.000	0.000	0.000	0.000
191	A	273	PHE	0	0.004	0.011	21.358	0.311	0.311	0.000	0.000	0.000	0.000
192	A	274	LYS	1	0.877	0.938	26.761	9.110	9.110	0.000	0.000	0.000	0.000
193	A	275	LEU	0	0.029	0.011	30.600	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	276	ARG	1	1.008	0.990	32.257	8.080	8.080	0.000	0.000	0.000	0.000
195	A	277	GLY	0	-0.002	0.002	35.661	-0.065	-0.065	0.000	0.000	0.000	0.000
196	A	278	VAL	0	-0.066	-0.018	31.381	-0.052	-0.052	0.000	0.000	0.000	0.000
197	A	279	LYS	1	0.985	1.015	34.610	8.400	8.400	0.000	0.000	0.000	0.000
198	A	280	GLY	0	0.031	0.005	33.704	-0.286	-0.286	0.000	0.000	0.000	0.000
199	A	281	GLY	0	0.065	0.028	30.186	0.090	0.090	0.000	0.000	0.000	0.000
200	A	282	TYR	0	-0.056	-0.070	30.222	-0.168	-0.168	0.000	0.000	0.000	0.000
201	A	283	GLN	0	-0.039	-0.025	27.552	-0.272	-0.272	0.000	0.000	0.000	0.000
202	A	284	GLU	-1	-0.775	-0.877	24.309	-11.494	-11.494	0.000	0.000	0.000	0.000
203	A	285	SER	0	-0.005	-0.011	25.206	-0.196	-0.196	0.000	0.000	0.000	0.000
204	A	286	SER	0	-0.143	-0.088	27.688	0.070	0.070	0.000	0.000	0.000	0.000
205	A	287	LEU	0	0.074	0.050	20.905	0.041	0.041	0.000	0.000	0.000	0.000
206	A	288	LEU	0	0.029	0.008	20.429	-0.192	-0.192	0.000	0.000	0.000	0.000
207	A	289	ARG	1	0.927	0.968	24.008	10.004	10.004	0.000	0.000	0.000	0.000
208	A	290	GLU	-1	-0.917	-0.951	26.101	-10.907	-10.907	0.000	0.000	0.000	0.000
209	A	291	LEU	0	-0.046	-0.005	19.801	-0.331	-0.331	0.000	0.000	0.000	0.000
210	A	292	VAL	0	-0.013	-0.013	19.933	-0.302	-0.302	0.000	0.000	0.000	0.000
211	A	293	THR	0	0.050	0.027	22.911	0.607	0.607	0.000	0.000	0.000	0.000
212	A	294	LEU	0	0.021	-0.001	23.344	-0.479	-0.479	0.000	0.000	0.000	0.000
213	A	295	ASN	0	0.028	0.004	23.615	-0.119	-0.119	0.000	0.000	0.000	0.000
214	A	296	ASP	-1	-0.865	-0.916	20.630	-13.964	-13.964	0.000	0.000	0.000	0.000
215	A	297	LEU	0	-0.024	0.005	18.930	-1.021	-1.021	0.000	0.000	0.000	0.000
216	A	298	GLU	-1	-0.817	-0.906	13.207	-21.315	-21.315	0.000	0.000	0.000	0.000
217	A	299	PRO	0	0.011	0.000	15.915	-0.528	-0.528	0.000	0.000	0.000	0.000
218	A	300	LYS	1	0.889	0.957	10.679	22.102	22.102	0.000	0.000	0.000	0.000
219	A	301	ALA	0	0.023	0.005	14.521	1.109	1.109	0.000	0.000	0.000	0.000
220	A	302	ALA	0	0.036	0.022	15.697	0.895	0.895	0.000	0.000	0.000	0.000
221	A	303	ASN	0	0.015	0.010	17.550	0.466	0.466	0.000	0.000	0.000	0.000
222	A	304	CYS	0	-0.084	-0.039	18.873	0.724	0.724	0.000	0.000	0.000	0.000
223	A	305	THR	0	-0.063	-0.035	20.395	0.664	0.664	0.000	0.000	0.000	0.000
224	A	306	LYS	1	0.810	0.891	15.782	16.081	16.081	0.000	0.000	0.000	0.000
225	A	307	ILE	0	-0.023	-0.012	19.661	-0.191	-0.191	0.000	0.000	0.000	0.000
226	A	308	LEU	0	-0.003	0.008	13.566	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	309	VAL	0	0.025	0.022	16.392	-0.623	-0.623	0.000	0.000	0.000	0.000
228	A	310	TRP	0	0.001	-0.009	18.167	0.466	0.466	0.000	0.000	0.000	0.000
229	A	311	HIS	0	-0.029	0.000	22.266	0.136	0.136	0.000	0.000	0.000	0.000
230	A	312	THR	0	-0.038	-0.029	24.038	0.356	0.356	0.000	0.000	0.000	0.000
231	A	313	ARG	1	0.808	0.886	25.507	10.788	10.788	0.000	0.000	0.000	0.000
232	A	314	THR	0	-0.042	-0.041	27.696	0.100	0.100	0.000	0.000	0.000	0.000
233	A	315	GLU	-1	-0.928	-0.955	30.220	-8.079	-8.079	0.000	0.000	0.000	0.000
234	A	316	LYS	1	0.918	0.950	33.764	7.464	7.464	0.000	0.000	0.000	0.000
235	A	317	PRO	0	0.041	0.014	34.240	0.179	0.179	0.000	0.000	0.000	0.000
236	A	318	VAL	0	0.017	0.004	36.906	0.114	0.114	0.000	0.000	0.000	0.000
237	A	319	LEU	0	0.013	0.006	38.026	0.045	0.045	0.000	0.000	0.000	0.000
238	A	320	VAL	0	-0.003	-0.007	41.849	0.088	0.088	0.000	0.000	0.000	0.000
239	A	321	ASN	0	0.019	0.004	45.113	0.203	0.203	0.000	0.000	0.000	0.000
240	A	322	GLU	-1	-0.749	-0.829	42.325	-6.958	-6.958	0.000	0.000	0.000	0.000
241	A	323	GLY	0	-0.021	-0.006	45.821	0.118	0.118	0.000	0.000	0.000	0.000
242	A	324	LYS	1	0.880	0.912	47.671	5.769	5.769	0.000	0.000	0.000	0.000
243	A	325	LYS	1	0.923	0.959	49.401	5.769	5.769	0.000	0.000	0.000	0.000
244	A	326	GLY	0	0.027	0.051	45.652	-0.048	-0.048	0.000	0.000	0.000	0.000
245	A	327	PHE	0	-0.084	-0.042	45.131	0.172	0.172	0.000	0.000	0.000	0.000
246	A	328	THR	0	-0.031	-0.055	40.953	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	329	ASP	-1	-0.820	-0.881	41.766	-7.137	-7.137	0.000	0.000	0.000	0.000
248	A	330	PRO	0	-0.023	-0.018	40.427	-0.191	-0.191	0.000	0.000	0.000	0.000
249	A	331	SER	0	-0.099	-0.066	38.901	-0.201	-0.201	0.000	0.000	0.000	0.000
250	A	332	VAL	0	-0.022	-0.014	36.040	-0.231	-0.231	0.000	0.000	0.000	0.000
251	A	333	GLU	-1	-0.822	-0.890	29.913	-9.940	-9.940	0.000	0.000	0.000	0.000
252	A	334	ILE	-1	-0.871	-0.939	30.562	-9.842	-9.842	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:83:LEU)