FMO DATABASE

FMODB ID: KVJY3

Calculation Name: 3UG7-C-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate

Ligand 3-letter code: ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UG7

Chain ID: C

ChEMBL ID:

UniProt ID: Q58542

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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4259641.77974
FMO2-HF: Nuclear repulsion	4133774.699486
FMO2-HF: Total energy	-125867.080255
FMO2-MP2: Total energy	-126224.709149

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:26:THR)

Summations of interaction energy for fragment #1(A:26:THR)

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.
-235.424	-221.039	22.642	-15.044	-21.985	-0.144

Interaction energy analysis for fragmet #1(A:26:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.905

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	28	TYR	0	0.028	-0.008	2.496	-13.015	-8.590	5.371	-2.994	-6.801	-0.031
4	A	29	ILE	0	-0.008	0.004	4.465	3.744	3.776	-0.001	-0.016	-0.015	0.000
121	A	146	TYR	0	0.033	0.000	4.702	-3.002	-2.928	-0.001	-0.002	-0.070	0.000
122	A	147	MET	0	-0.031	0.006	3.793	-11.108	-10.781	0.003	-0.114	-0.216	-0.001
124	A	149	SER	0	-0.061	-0.017	4.096	-0.767	-0.443	-0.001	-0.184	-0.139	-0.001
125	A	150	ASN	0	-0.024	-0.026	1.951	-47.459	-45.298	11.260	-6.919	-6.502	-0.055
126	A	151	GLU	-1	-0.915	-0.946	3.084	-24.427	-25.416	0.026	1.282	-0.320	0.001
127	A	152	PHE	0	0.025	0.018	3.415	5.671	6.196	0.015	-0.159	-0.381	0.000
128	A	153	ASP	-1	-0.847	-0.911	2.547	-62.111	-58.492	2.075	-2.572	-3.122	-0.030
129	A	154	VAL	0	-0.076	-0.049	2.467	-17.814	-15.416	2.054	-2.442	-2.011	-0.025
130	A	155	VAL	0	0.028	0.025	2.395	3.921	4.277	1.713	-0.455	-1.614	-0.001
131	A	156	ILE	0	-0.025	-0.010	4.464	0.435	0.455	-0.001	-0.010	-0.010	0.000
212	A	237	ARG	1	0.801	0.882	2.784	53.839	54.952	0.129	-0.459	-0.784	-0.001
5	A	30	MET	0	0.008	0.009	8.000	-0.193	-0.193	0.000	0.000	0.000	0.000
6	A	31	PHE	0	0.048	0.032	10.760	0.927	0.927	0.000	0.000	0.000	0.000
7	A	32	GLY	0	0.034	0.013	14.455	0.274	0.274	0.000	0.000	0.000	0.000
8	A	33	GLY	0	0.042	0.015	17.278	0.333	0.333	0.000	0.000	0.000	0.000
9	A	34	LYS	1	0.899	0.973	21.068	10.226	10.226	0.000	0.000	0.000	0.000
10	A	35	GLY	0	-0.010	-0.007	23.235	-0.340	-0.340	0.000	0.000	0.000	0.000
11	A	36	GLY	0	0.054	0.027	24.465	0.461	0.461	0.000	0.000	0.000	0.000
12	A	37	VAL	0	-0.019	-0.020	22.823	-0.459	-0.459	0.000	0.000	0.000	0.000
13	A	38	GLY	0	0.056	0.038	21.932	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	39	LYS	1	0.869	0.945	16.884	13.734	13.734	0.000	0.000	0.000	0.000
15	A	40	THR	0	0.078	0.027	16.786	-0.331	-0.331	0.000	0.000	0.000	0.000
16	A	41	THR	0	-0.009	-0.006	17.367	-0.351	-0.351	0.000	0.000	0.000	0.000
17	A	42	MET	0	-0.039	-0.002	16.861	-0.156	-0.156	0.000	0.000	0.000	0.000
18	A	43	SER	0	-0.028	-0.031	13.256	-1.177	-1.177	0.000	0.000	0.000	0.000
19	A	44	ALA	0	0.032	0.016	13.496	-1.064	-1.064	0.000	0.000	0.000	0.000
20	A	45	ALA	0	-0.004	0.000	15.636	-0.353	-0.353	0.000	0.000	0.000	0.000
21	A	46	THR	0	-0.024	-0.015	11.555	-0.126	-0.126	0.000	0.000	0.000	0.000
22	A	47	GLY	0	0.035	0.007	11.209	-1.203	-1.203	0.000	0.000	0.000	0.000
23	A	48	VAL	0	0.012	0.003	12.239	-0.442	-0.442	0.000	0.000	0.000	0.000
24	A	49	TYR	0	0.029	0.012	14.151	-0.515	-0.515	0.000	0.000	0.000	0.000
25	A	50	LEU	0	-0.075	-0.055	8.803	-0.286	-0.286	0.000	0.000	0.000	0.000
26	A	51	ALA	0	-0.005	0.008	11.766	-1.047	-1.047	0.000	0.000	0.000	0.000
27	A	52	GLU	-1	-0.838	-0.900	13.318	-14.671	-14.671	0.000	0.000	0.000	0.000
28	A	53	LYS	1	0.832	0.932	12.859	21.029	21.029	0.000	0.000	0.000	0.000
29	A	54	GLY	0	0.023	0.012	13.401	-0.454	-0.454	0.000	0.000	0.000	0.000
30	A	55	LEU	0	-0.044	-0.021	7.467	-1.497	-1.497	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.885	0.949	7.564	32.398	32.398	0.000	0.000	0.000	0.000
32	A	57	VAL	0	-0.003	-0.002	6.190	-5.666	-5.666	0.000	0.000	0.000	0.000
33	A	58	VAL	0	0.008	0.007	5.341	2.609	2.609	0.000	0.000	0.000	0.000
34	A	59	ILE	0	-0.014	-0.001	7.477	-1.768	-1.768	0.000	0.000	0.000	0.000
35	A	60	VAL	0	0.016	0.002	7.931	1.039	1.039	0.000	0.000	0.000	0.000
36	A	61	SER	0	0.011	0.009	10.751	0.006	0.006	0.000	0.000	0.000	0.000
37	A	62	THR	0	0.028	0.007	13.864	-0.341	-0.341	0.000	0.000	0.000	0.000
38	A	63	ASP	-1	-0.862	-0.886	16.329	-13.932	-13.932	0.000	0.000	0.000	0.000
39	A	64	PRO	0	0.019	0.002	19.617	0.037	0.037	0.000	0.000	0.000	0.000
40	A	65	ALA	0	-0.036	-0.027	22.507	0.395	0.395	0.000	0.000	0.000	0.000
41	A	66	HIS	0	0.007	0.009	20.355	0.397	0.397	0.000	0.000	0.000	0.000
42	A	67	SER	0	0.009	-0.023	20.095	0.361	0.361	0.000	0.000	0.000	0.000
43	A	68	LEU	0	-0.031	-0.017	15.771	0.145	0.145	0.000	0.000	0.000	0.000
44	A	69	ARG	1	0.857	0.930	19.228	12.795	12.795	0.000	0.000	0.000	0.000
45	A	70	ASP	-1	-0.905	-0.943	21.998	-10.976	-10.976	0.000	0.000	0.000	0.000
46	A	71	ILE	0	-0.099	-0.052	20.064	0.291	0.291	0.000	0.000	0.000	0.000
47	A	72	PHE	0	-0.007	-0.009	15.845	0.046	0.046	0.000	0.000	0.000	0.000
48	A	73	GLU	-1	-0.933	-0.969	21.516	-11.200	-11.200	0.000	0.000	0.000	0.000
49	A	74	GLN	0	-0.065	-0.042	19.070	0.318	0.318	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.889	-0.936	21.582	-12.287	-12.287	0.000	0.000	0.000	0.000
51	A	76	PHE	0	0.009	-0.013	16.819	-0.454	-0.454	0.000	0.000	0.000	0.000
52	A	77	GLY	0	0.058	0.029	17.977	0.721	0.721	0.000	0.000	0.000	0.000
53	A	78	HIS	0	0.047	0.030	14.476	-1.922	-1.922	0.000	0.000	0.000	0.000
54	A	79	GLU	-1	-0.934	-0.969	13.853	-17.792	-17.792	0.000	0.000	0.000	0.000
55	A	80	PRO	0	-0.043	-0.031	10.209	0.366	0.366	0.000	0.000	0.000	0.000
56	A	81	THR	0	-0.009	0.003	12.625	0.849	0.849	0.000	0.000	0.000	0.000
57	A	82	LYS	1	0.832	0.918	14.711	16.928	16.928	0.000	0.000	0.000	0.000
58	A	83	VAL	0	0.031	0.018	14.888	1.058	1.058	0.000	0.000	0.000	0.000
59	A	84	LYS	1	0.862	0.926	17.353	12.348	12.348	0.000	0.000	0.000	0.000
60	A	85	GLY	0	0.006	0.013	20.044	0.346	0.346	0.000	0.000	0.000	0.000
61	A	86	TYR	0	-0.053	-0.031	15.326	0.175	0.175	0.000	0.000	0.000	0.000
62	A	87	ASP	-1	-0.866	-0.924	16.076	-16.468	-16.468	0.000	0.000	0.000	0.000
63	A	88	ASN	0	-0.093	-0.074	11.719	0.205	0.205	0.000	0.000	0.000	0.000
64	A	89	LEU	0	0.021	0.024	10.573	-2.134	-2.134	0.000	0.000	0.000	0.000
65	A	90	TYR	0	-0.069	-0.034	9.956	1.437	1.437	0.000	0.000	0.000	0.000
66	A	91	VAL	0	-0.010	-0.003	11.152	-1.148	-1.148	0.000	0.000	0.000	0.000
67	A	92	VAL	0	-0.024	0.001	10.095	0.124	0.124	0.000	0.000	0.000	0.000
68	A	93	GLU	-1	-0.849	-0.944	13.042	-15.796	-15.796	0.000	0.000	0.000	0.000
69	A	94	ILE	0	-0.024	-0.005	15.184	0.063	0.063	0.000	0.000	0.000	0.000
70	A	95	ASP	-1	-0.761	-0.879	17.425	-13.890	-13.890	0.000	0.000	0.000	0.000
71	A	96	PRO	0	0.008	0.003	20.342	0.201	0.201	0.000	0.000	0.000	0.000
72	A	97	GLN	0	-0.013	-0.014	21.984	0.117	0.117	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.914	0.950	21.182	13.237	13.237	0.000	0.000	0.000	0.000
74	A	99	ALA	0	0.025	0.014	20.166	0.092	0.092	0.000	0.000	0.000	0.000
75	A	100	MET	0	-0.018	-0.007	22.163	0.077	0.077	0.000	0.000	0.000	0.000
76	A	101	GLU	-1	-0.956	-0.993	25.469	-10.093	-10.093	0.000	0.000	0.000	0.000
77	A	102	GLU	-1	-0.911	-0.959	21.778	-13.019	-13.019	0.000	0.000	0.000	0.000
78	A	103	TYR	0	-0.083	-0.038	24.663	0.046	0.046	0.000	0.000	0.000	0.000
79	A	104	LYS	1	0.976	0.992	26.363	9.940	9.940	0.000	0.000	0.000	0.000
80	A	105	GLU	-1	-0.927	-0.956	29.019	-9.780	-9.780	0.000	0.000	0.000	0.000
81	A	106	LYS	1	0.926	0.951	22.868	12.630	12.630	0.000	0.000	0.000	0.000
82	A	107	LEU	0	0.010	0.025	29.344	0.136	0.136	0.000	0.000	0.000	0.000
83	A	108	LYS	1	0.808	0.881	31.636	8.948	8.948	0.000	0.000	0.000	0.000
84	A	109	ALA	0	0.011	0.013	31.995	0.230	0.230	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.074	-0.037	29.912	0.060	0.060	0.000	0.000	0.000	0.000
86	A	111	ILE	0	-0.039	-0.010	34.824	0.218	0.218	0.000	0.000	0.000	0.000
87	A	112	GLU	-1	-0.972	-0.986	36.950	-7.959	-7.959	0.000	0.000	0.000	0.000
88	A	113	GLU	-1	-0.950	-0.964	37.553	-7.560	-7.560	0.000	0.000	0.000	0.000
89	A	114	ASN	0	-0.081	-0.049	39.458	0.282	0.282	0.000	0.000	0.000	0.000
90	A	115	PRO	0	0.048	0.027	39.970	-0.116	-0.116	0.000	0.000	0.000	0.000
91	A	116	PHE	0	0.036	0.025	40.779	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	117	LEU	0	-0.033	-0.020	37.289	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	118	GLY	0	0.018	-0.002	36.464	-0.195	-0.195	0.000	0.000	0.000	0.000
94	A	119	GLU	-1	-0.909	-0.965	36.323	-7.423	-7.423	0.000	0.000	0.000	0.000
95	A	120	MET	0	-0.008	0.007	37.655	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	121	LEU	0	-0.029	-0.023	33.250	-0.188	-0.188	0.000	0.000	0.000	0.000
97	A	122	GLU	-1	-0.804	-0.881	33.190	-8.930	-8.930	0.000	0.000	0.000	0.000
98	A	123	ASP	-1	-0.850	-0.924	33.548	-8.079	-8.079	0.000	0.000	0.000	0.000
99	A	124	GLN	0	-0.064	-0.050	33.041	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	125	LEU	0	-0.023	-0.008	27.900	-0.340	-0.340	0.000	0.000	0.000	0.000
101	A	126	GLU	-1	-0.937	-0.965	29.561	-9.056	-9.056	0.000	0.000	0.000	0.000
102	A	127	MET	0	-0.047	-0.030	31.451	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	128	ALA	0	-0.028	0.005	27.646	-0.134	-0.134	0.000	0.000	0.000	0.000
104	A	129	ALA	0	0.000	-0.013	26.591	-0.275	-0.275	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.023	-0.015	27.413	-0.194	-0.194	0.000	0.000	0.000	0.000
106	A	131	SER	0	-0.026	-0.008	28.450	0.289	0.289	0.000	0.000	0.000	0.000
107	A	132	PRO	0	-0.027	-0.037	27.570	-0.349	-0.349	0.000	0.000	0.000	0.000
108	A	133	GLY	0	-0.008	0.010	25.138	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	134	THR	0	-0.007	0.020	23.058	-0.673	-0.673	0.000	0.000	0.000	0.000
110	A	135	ASP	-1	-0.894	-0.934	21.147	-12.706	-12.706	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.861	-0.930	19.281	-13.866	-13.866	0.000	0.000	0.000	0.000
112	A	137	SER	0	-0.052	-0.051	18.270	-0.825	-0.825	0.000	0.000	0.000	0.000
113	A	138	ALA	0	0.053	0.025	17.578	-0.792	-0.792	0.000	0.000	0.000	0.000
114	A	139	ALA	0	0.007	-0.002	14.975	-1.104	-1.104	0.000	0.000	0.000	0.000
115	A	140	PHE	0	-0.036	-0.025	13.433	-1.578	-1.578	0.000	0.000	0.000	0.000
116	A	141	ASP	-1	-0.919	-0.950	13.186	-19.650	-19.650	0.000	0.000	0.000	0.000
117	A	142	VAL	0	0.017	-0.003	11.373	-1.773	-1.773	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.005	-0.005	9.194	-2.787	-2.787	0.000	0.000	0.000	0.000
119	A	144	LEU	0	-0.003	-0.009	8.254	-3.331	-3.331	0.000	0.000	0.000	0.000
120	A	145	LYS	1	0.890	0.962	8.832	19.074	19.074	0.000	0.000	0.000	0.000
123	A	148	ASP	-1	-0.844	-0.905	5.729	-31.429	-31.429	0.000	0.000	0.000	0.000
132	A	157	PHE	0	0.000	-0.011	6.064	0.636	0.636	0.000	0.000	0.000	0.000
133	A	158	ASP	-1	-0.758	-0.869	9.635	-16.505	-16.505	0.000	0.000	0.000	0.000
134	A	159	THR	0	-0.037	-0.012	12.241	1.197	1.197	0.000	0.000	0.000	0.000
135	A	160	ALA	0	0.022	-0.002	14.216	-0.474	-0.474	0.000	0.000	0.000	0.000
136	A	161	PRO	0	0.019	0.033	13.425	0.708	0.708	0.000	0.000	0.000	0.000
137	A	162	THR	0	0.017	-0.004	16.229	0.615	0.615	0.000	0.000	0.000	0.000
138	A	163	GLY	0	0.047	0.012	18.576	-0.407	-0.407	0.000	0.000	0.000	0.000
139	A	164	HIS	0	0.006	0.003	20.090	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	165	THR	0	0.029	0.011	17.317	0.239	0.239	0.000	0.000	0.000	0.000
141	A	166	LEU	0	0.010	-0.004	13.580	-0.201	-0.201	0.000	0.000	0.000	0.000
142	A	167	ARG	1	0.805	0.898	17.313	12.773	12.773	0.000	0.000	0.000	0.000
143	A	168	PHE	0	0.056	0.015	13.543	0.472	0.472	0.000	0.000	0.000	0.000
144	A	169	LEU	0	0.015	0.012	13.472	-0.087	-0.087	0.000	0.000	0.000	0.000
145	A	170	GLY	0	-0.002	-0.002	17.535	0.033	0.033	0.000	0.000	0.000	0.000
146	A	171	MET	0	-0.028	-0.006	20.411	0.526	0.526	0.000	0.000	0.000	0.000
147	A	172	PRO	0	0.038	0.022	18.052	0.653	0.653	0.000	0.000	0.000	0.000
148	A	173	GLU	-1	-0.729	-0.838	21.035	-13.975	-13.975	0.000	0.000	0.000	0.000
149	A	174	VAL	0	-0.087	-0.055	24.280	0.744	0.744	0.000	0.000	0.000	0.000
150	A	175	MET	0	0.023	0.020	20.483	0.400	0.400	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.773	-0.872	23.520	-12.782	-12.782	0.000	0.000	0.000	0.000
152	A	177	LYS	1	0.890	0.944	26.051	10.986	10.986	0.000	0.000	0.000	0.000
153	A	178	TYR	0	-0.004	0.003	28.192	0.575	0.575	0.000	0.000	0.000	0.000
154	A	179	MET	0	0.064	0.045	23.273	0.434	0.434	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.042	-0.032	29.017	0.491	0.491	0.000	0.000	0.000	0.000
156	A	181	LYS	1	0.896	0.945	31.496	9.128	9.128	0.000	0.000	0.000	0.000
157	A	182	LEU	0	0.075	0.042	29.986	0.342	0.342	0.000	0.000	0.000	0.000
158	A	183	ILE	0	-0.016	-0.001	29.575	0.287	0.287	0.000	0.000	0.000	0.000
159	A	184	LYS	1	0.884	0.938	33.825	8.709	8.709	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.042	0.032	36.634	0.223	0.223	0.000	0.000	0.000	0.000
161	A	186	ARG	1	1.026	1.022	31.592	9.726	9.726	0.000	0.000	0.000	0.000
162	A	187	LYS	1	0.892	0.949	35.604	8.871	8.871	0.000	0.000	0.000	0.000
163	A	188	GLN	0	-0.041	-0.025	39.723	0.036	0.036	0.000	0.000	0.000	0.000
164	A	189	MET	0	0.033	0.025	40.479	0.245	0.245	0.000	0.000	0.000	0.000
165	A	190	SER	0	-0.019	-0.010	40.331	0.192	0.192	0.000	0.000	0.000	0.000
166	A	191	GLY	0	0.022	0.007	42.296	0.108	0.108	0.000	0.000	0.000	0.000
167	A	192	PHE	0	-0.002	-0.007	45.815	0.169	0.169	0.000	0.000	0.000	0.000
168	A	193	MET	0	-0.009	0.024	41.876	0.073	0.073	0.000	0.000	0.000	0.000
169	A	194	LYS	0	0.056	0.026	43.180	0.164	0.164	0.000	0.000	0.000	0.000
170	A	195	MET	0	-0.045	-0.021	47.244	0.146	0.146	0.000	0.000	0.000	0.000
171	A	196	MET	0	0.000	0.012	48.122	0.177	0.177	0.000	0.000	0.000	0.000
172	A	197	LYS	1	0.779	0.888	43.948	7.161	7.161	0.000	0.000	0.000	0.000
173	A	198	LYS	1	0.875	0.942	49.726	6.179	6.179	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.058	-0.015	52.923	0.136	0.136	0.000	0.000	0.000	0.000
175	A	200	LEU	0	-0.010	-0.007	51.454	0.113	0.113	0.000	0.000	0.000	0.000
176	A	201	PRO	0	-0.020	-0.007	51.412	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	202	PHE	0	-0.018	-0.008	46.552	-0.085	-0.085	0.000	0.000	0.000	0.000
178	A	203	GLY	0	0.034	0.019	44.624	0.091	0.091	0.000	0.000	0.000	0.000
179	A	204	GLY	0	0.005	-0.002	43.405	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	205	LYS	1	0.767	0.847	35.211	8.544	8.544	0.000	0.000	0.000	0.000
181	A	206	ASP	-1	-0.807	-0.893	38.650	-7.358	-7.358	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.808	-0.948	40.167	-7.422	-7.422	0.000	0.000	0.000	0.000
183	A	208	ASP	-1	-0.863	-0.929	35.452	-8.463	-8.463	0.000	0.000	0.000	0.000
184	A	209	ILE	0	-0.045	-0.021	34.199	-0.307	-0.307	0.000	0.000	0.000	0.000
185	A	210	ASP	-1	-0.845	-0.914	32.693	-9.605	-9.605	0.000	0.000	0.000	0.000
186	A	211	TYR	0	-0.018	-0.033	31.655	-0.282	-0.282	0.000	0.000	0.000	0.000
187	A	212	ASP	-1	-0.877	-0.943	31.100	-9.570	-9.570	0.000	0.000	0.000	0.000
188	A	213	LYS	1	0.938	0.984	27.834	9.699	9.699	0.000	0.000	0.000	0.000
189	A	214	MET	0	0.055	0.027	26.708	-0.476	-0.476	0.000	0.000	0.000	0.000
190	A	215	LEU	0	-0.059	-0.046	26.510	-0.326	-0.326	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.914	-0.948	23.623	-12.575	-12.575	0.000	0.000	0.000	0.000
192	A	217	GLU	-1	-0.969	-0.985	22.056	-12.876	-12.876	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.037	-0.026	21.448	-0.544	-0.544	0.000	0.000	0.000	0.000
194	A	219	GLU	-1	-0.829	-0.923	21.018	-15.200	-15.200	0.000	0.000	0.000	0.000
195	A	220	LYS	1	1.007	1.017	17.396	13.763	13.763	0.000	0.000	0.000	0.000
196	A	221	MET	0	-0.023	-0.013	16.717	-1.349	-1.349	0.000	0.000	0.000	0.000
197	A	222	LYS	1	0.786	0.887	17.086	13.501	13.501	0.000	0.000	0.000	0.000
198	A	223	GLU	-1	-0.948	-0.966	15.620	-18.023	-18.023	0.000	0.000	0.000	0.000
199	A	224	ARG	1	0.875	0.928	10.763	21.027	21.027	0.000	0.000	0.000	0.000
200	A	225	ILE	0	0.008	0.006	12.264	-1.675	-1.675	0.000	0.000	0.000	0.000
201	A	226	VAL	0	-0.027	-0.017	13.946	-0.466	-0.466	0.000	0.000	0.000	0.000
202	A	227	ARG	1	0.872	0.933	5.314	38.707	38.707	0.000	0.000	0.000	0.000
203	A	228	ALA	0	-0.003	-0.006	9.279	-1.977	-1.977	0.000	0.000	0.000	0.000
204	A	229	ARG	1	0.820	0.866	10.363	15.718	15.718	0.000	0.000	0.000	0.000
205	A	230	ASN	0	-0.012	-0.005	11.970	0.904	0.904	0.000	0.000	0.000	0.000
206	A	231	ILE	0	-0.026	0.001	5.350	-1.325	-1.325	0.000	0.000	0.000	0.000
207	A	232	LEU	0	-0.013	-0.019	8.074	-0.316	-0.316	0.000	0.000	0.000	0.000
208	A	233	SER	0	-0.053	-0.040	10.324	1.349	1.349	0.000	0.000	0.000	0.000
209	A	234	ASP	-1	-0.893	-0.935	9.720	-27.759	-27.759	0.000	0.000	0.000	0.000
210	A	235	PRO	0	0.037	0.022	10.379	-2.192	-2.192	0.000	0.000	0.000	0.000
211	A	236	GLU	-1	-0.924	-0.948	10.284	-25.676	-25.676	0.000	0.000	0.000	0.000
213	A	238	THR	0	-0.058	-0.040	6.021	-4.736	-4.736	0.000	0.000	0.000	0.000
214	A	239	ALA	0	0.020	0.013	8.055	2.555	2.555	0.000	0.000	0.000	0.000
215	A	240	PHE	0	0.005	0.003	10.550	-0.220	-0.220	0.000	0.000	0.000	0.000
216	A	241	ARG	1	0.868	0.901	12.837	22.199	22.199	0.000	0.000	0.000	0.000
217	A	242	LEU	0	-0.030	-0.011	15.328	0.184	0.184	0.000	0.000	0.000	0.000
218	A	243	VAL	0	-0.003	0.004	18.092	0.043	0.043	0.000	0.000	0.000	0.000
219	A	244	VAL	0	-0.029	-0.025	20.685	0.349	0.349	0.000	0.000	0.000	0.000
220	A	245	ILE	0	0.029	0.038	24.488	0.018	0.018	0.000	0.000	0.000	0.000
221	A	246	PRO	0	0.019	0.005	27.680	0.075	0.075	0.000	0.000	0.000	0.000
222	A	247	GLU	-1	-0.888	-0.961	30.366	-8.652	-8.652	0.000	0.000	0.000	0.000
223	A	248	GLU	-1	-0.836	-0.922	30.693	-8.608	-8.608	0.000	0.000	0.000	0.000
224	A	249	MET	0	-0.003	0.001	30.490	-0.254	-0.254	0.000	0.000	0.000	0.000
225	A	250	SER	0	0.069	0.033	25.421	-0.279	-0.279	0.000	0.000	0.000	0.000
226	A	251	ILE	0	0.016	0.035	26.133	-0.438	-0.438	0.000	0.000	0.000	0.000
227	A	252	LEU	0	0.040	0.006	27.387	-0.280	-0.280	0.000	0.000	0.000	0.000
228	A	253	GLU	-1	-0.935	-0.982	25.648	-10.900	-10.900	0.000	0.000	0.000	0.000
229	A	254	SER	0	0.031	0.001	22.878	-0.503	-0.503	0.000	0.000	0.000	0.000
230	A	255	GLU	-1	-0.773	-0.856	23.396	-10.474	-10.474	0.000	0.000	0.000	0.000
231	A	256	ARG	1	0.893	0.948	25.487	10.003	10.003	0.000	0.000	0.000	0.000
232	A	257	ALA	0	0.000	0.004	20.776	-0.155	-0.155	0.000	0.000	0.000	0.000
233	A	258	MET	0	0.061	0.033	20.780	-0.430	-0.430	0.000	0.000	0.000	0.000
234	A	259	LYS	1	0.869	0.920	21.708	10.187	10.187	0.000	0.000	0.000	0.000
235	A	260	ALA	0	-0.069	-0.030	22.166	0.092	0.092	0.000	0.000	0.000	0.000
236	A	261	LEU	0	0.022	0.007	16.009	-0.092	-0.092	0.000	0.000	0.000	0.000
237	A	262	GLN	0	0.015	0.008	18.805	-0.709	-0.709	0.000	0.000	0.000	0.000
238	A	263	LYS	1	0.880	0.938	21.188	11.413	11.413	0.000	0.000	0.000	0.000
239	A	264	TYR	0	-0.059	-0.019	17.387	0.364	0.364	0.000	0.000	0.000	0.000
240	A	265	GLY	0	-0.001	0.010	17.265	-0.790	-0.790	0.000	0.000	0.000	0.000
241	A	266	ILE	0	-0.012	-0.005	13.287	-0.800	-0.800	0.000	0.000	0.000	0.000
242	A	267	PRO	0	-0.015	0.014	12.551	1.540	1.540	0.000	0.000	0.000	0.000
243	A	268	ILE	0	-0.014	-0.016	14.097	-0.819	-0.819	0.000	0.000	0.000	0.000
244	A	269	ASP	-1	-0.824	-0.882	14.185	-19.937	-19.937	0.000	0.000	0.000	0.000
245	A	270	ALA	0	-0.004	-0.005	16.500	0.967	0.967	0.000	0.000	0.000	0.000
246	A	271	VAL	0	-0.013	-0.011	18.061	-0.297	-0.297	0.000	0.000	0.000	0.000
247	A	272	ILE	0	0.022	0.010	17.365	0.381	0.381	0.000	0.000	0.000	0.000
248	A	273	VAL	0	-0.009	-0.010	21.482	0.226	0.226	0.000	0.000	0.000	0.000
249	A	274	ASN	0	0.037	0.001	23.284	0.213	0.213	0.000	0.000	0.000	0.000
250	A	275	GLN	0	-0.038	-0.036	25.369	0.119	0.119	0.000	0.000	0.000	0.000
251	A	276	LEU	0	0.020	0.016	28.462	0.417	0.417	0.000	0.000	0.000	0.000
252	A	277	ILE	0	-0.027	-0.013	30.773	0.011	0.011	0.000	0.000	0.000	0.000
253	A	278	PRO	0	0.018	0.010	33.745	-0.028	-0.028	0.000	0.000	0.000	0.000
254	A	279	GLU	-1	-0.916	-0.975	34.872	-8.045	-8.045	0.000	0.000	0.000	0.000
255	A	280	ASP	-1	-0.878	-0.935	37.496	-8.002	-8.002	0.000	0.000	0.000	0.000
256	A	281	VAL	0	-0.042	-0.024	38.549	0.014	0.014	0.000	0.000	0.000	0.000
257	A	282	GLN	0	0.020	-0.006	41.365	0.213	0.213	0.000	0.000	0.000	0.000
258	A	283	CYS	0	-0.018	-0.004	43.902	0.118	0.118	0.000	0.000	0.000	0.000
259	A	284	ASP	-1	-0.787	-0.917	44.536	-6.570	-6.570	0.000	0.000	0.000	0.000
260	A	285	PHE	0	-0.015	0.002	40.013	-0.097	-0.097	0.000	0.000	0.000	0.000
261	A	286	CYS	0	-0.008	-0.013	39.867	-0.117	-0.117	0.000	0.000	0.000	0.000
262	A	287	ARG	1	0.927	0.992	40.242	6.676	6.676	0.000	0.000	0.000	0.000
263	A	288	ALA	0	0.044	0.022	41.579	-0.132	-0.132	0.000	0.000	0.000	0.000
264	A	289	ARG	1	0.890	0.926	34.654	8.283	8.283	0.000	0.000	0.000	0.000
265	A	290	ARG	1	0.962	0.995	36.254	8.016	8.016	0.000	0.000	0.000	0.000
266	A	291	GLU	-1	-0.897	-0.947	37.709	-7.430	-7.430	0.000	0.000	0.000	0.000
267	A	292	LEU	0	-0.078	-0.041	38.058	-0.094	-0.094	0.000	0.000	0.000	0.000
268	A	293	GLN	0	0.028	0.008	32.752	-0.129	-0.129	0.000	0.000	0.000	0.000
269	A	294	LEU	0	0.022	0.021	34.064	-0.282	-0.282	0.000	0.000	0.000	0.000
270	A	295	LYS	1	0.976	0.977	35.815	7.248	7.248	0.000	0.000	0.000	0.000
271	A	296	ARG	1	0.777	0.894	32.441	8.348	8.348	0.000	0.000	0.000	0.000
272	A	297	LEU	0	0.044	0.021	29.858	-0.281	-0.281	0.000	0.000	0.000	0.000
273	A	298	GLU	-1	-0.840	-0.897	31.753	-9.090	-9.090	0.000	0.000	0.000	0.000
274	A	299	MET	0	-0.012	0.000	32.266	-0.184	-0.184	0.000	0.000	0.000	0.000
275	A	300	ILE	0	-0.015	-0.017	26.747	-0.185	-0.185	0.000	0.000	0.000	0.000
276	A	301	LYS	1	0.846	0.899	28.491	8.965	8.965	0.000	0.000	0.000	0.000
277	A	302	GLU	-1	-0.994	-0.978	30.327	-8.892	-8.892	0.000	0.000	0.000	0.000
278	A	303	LYS	1	0.792	0.875	28.682	9.484	9.484	0.000	0.000	0.000	0.000
279	A	304	PHE	0	-0.013	-0.013	23.682	-0.193	-0.193	0.000	0.000	0.000	0.000
280	A	305	GLY	0	0.037	0.031	25.391	-0.392	-0.392	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.942	-0.967	24.442	-12.358	-12.358	0.000	0.000	0.000	0.000
282	A	307	LYS	1	0.856	0.937	19.945	14.155	14.155	0.000	0.000	0.000	0.000
283	A	308	VAL	0	0.020	0.016	19.923	0.531	0.531	0.000	0.000	0.000	0.000
284	A	309	ILE	0	-0.012	0.002	21.373	-0.316	-0.316	0.000	0.000	0.000	0.000
285	A	310	ALA	0	0.003	0.010	21.333	0.174	0.174	0.000	0.000	0.000	0.000
286	A	311	TYR	0	-0.018	-0.025	23.278	0.247	0.247	0.000	0.000	0.000	0.000
287	A	312	VAL	0	0.048	0.024	22.235	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	313	PRO	0	-0.013	-0.008	25.615	0.245	0.245	0.000	0.000	0.000	0.000
289	A	314	LEU	0	-0.061	-0.038	28.045	-0.281	-0.281	0.000	0.000	0.000	0.000
290	A	315	LEU	0	-0.021	-0.004	26.330	0.301	0.301	0.000	0.000	0.000	0.000
291	A	316	ARG	1	0.874	0.926	30.559	8.422	8.422	0.000	0.000	0.000	0.000
292	A	317	THR	0	-0.002	0.013	29.905	0.264	0.264	0.000	0.000	0.000	0.000
293	A	318	GLU	-1	-0.862	-0.926	28.448	-10.255	-10.255	0.000	0.000	0.000	0.000
294	A	319	ALA	0	-0.034	-0.020	24.427	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	320	LYS	1	0.866	0.919	24.609	10.724	10.724	0.000	0.000	0.000	0.000
296	A	321	GLY	0	0.145	0.089	23.543	-0.429	-0.429	0.000	0.000	0.000	0.000
297	A	322	ILE	0	0.037	0.005	20.479	-0.029	-0.029	0.000	0.000	0.000	0.000
298	A	323	GLU	-1	-0.842	-0.903	22.705	-12.104	-12.104	0.000	0.000	0.000	0.000
299	A	324	THR	0	-0.032	-0.025	24.917	-0.099	-0.099	0.000	0.000	0.000	0.000
300	A	325	LEU	0	0.009	0.011	18.909	-0.240	-0.240	0.000	0.000	0.000	0.000
301	A	326	LYS	1	0.901	0.936	20.514	12.578	12.578	0.000	0.000	0.000	0.000
302	A	327	GLN	0	-0.047	-0.017	21.886	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	328	ILE	0	-0.006	-0.024	20.478	0.037	0.037	0.000	0.000	0.000	0.000
304	A	329	ALA	0	0.000	0.009	18.655	-0.255	-0.255	0.000	0.000	0.000	0.000
305	A	330	LYS	1	0.940	0.970	19.863	11.535	11.535	0.000	0.000	0.000	0.000
306	A	331	ILE	0	-0.081	-0.035	22.729	0.451	0.451	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.060	-0.031	17.944	0.239	0.239	0.000	0.000	0.000	0.000
308	A	333	TYR	-1	-0.973	-0.979	14.862	-15.318	-15.318	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:26:THR)