FMO DATABASE

FMODB ID: JVRM9

Calculation Name: 3COB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate

Ligand 3-letter code: ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3COB

Chain ID: A

ChEMBL ID:

UniProt ID: Q41460

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	355
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5785081.523634
FMO2-HF: Nuclear repulsion	5644931.361438
FMO2-HF: Total energy	-140150.162196
FMO2-MP2: Total energy	-140557.669462

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:887:LYS)

Summations of interaction energy for fragment #1(A:887: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.
-124.354	-115.97	0.804	-4.006	-5.179	-0.04

Interaction energy analysis for fragmet #1(A:887:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.838 / q_NPA : 1.914

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	889	LYS	1	0.955	0.988	3.518	66.568	68.049	0.011	-0.478	-1.013	-0.001
325	A	1211	VAL	0	-0.051	-0.042	2.704	-7.281	-6.346	0.109	-0.400	-0.644	-0.005
326	A	1212	ASN	0	0.028	0.023	5.009	5.072	5.295	-0.001	-0.021	-0.200	0.000
327	A	1213	ASP	-1	-0.950	-0.981	2.641	-146.325	-141.769	0.587	-2.736	-2.407	-0.031
328	A	1214	PRO	0	-0.093	-0.025	2.647	10.415	11.488	0.099	-0.367	-0.805	-0.003
329	A	1215	SER	0	0.025	-0.008	4.869	-6.630	-6.514	-0.001	-0.004	-0.110	0.000
4	A	890	ILE	0	-0.039	0.000	6.201	0.785	0.785	0.000	0.000	0.000	0.000
5	A	891	ARG	1	0.896	0.961	8.567	52.329	52.329	0.000	0.000	0.000	0.000
6	A	892	VAL	0	0.017	-0.008	10.611	2.747	2.747	0.000	0.000	0.000	0.000
7	A	893	TYR	0	-0.021	-0.030	12.776	-1.205	-1.205	0.000	0.000	0.000	0.000
8	A	894	CYS	0	-0.028	-0.008	16.800	1.313	1.313	0.000	0.000	0.000	0.000
9	A	895	ARG	1	0.795	0.885	20.366	23.992	23.992	0.000	0.000	0.000	0.000
10	A	896	LEU	0	0.009	0.008	23.419	0.581	0.581	0.000	0.000	0.000	0.000
11	A	897	ARG	1	0.737	0.847	26.860	18.939	18.939	0.000	0.000	0.000	0.000
12	A	898	PRO	0	0.047	0.013	29.830	0.097	0.097	0.000	0.000	0.000	0.000
13	A	899	LEU	0	-0.011	-0.001	33.200	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	900	CYS	0	-0.086	-0.044	36.232	0.273	0.273	0.000	0.000	0.000	0.000
15	A	901	GLU	-1	-0.866	-0.946	37.953	-14.251	-14.251	0.000	0.000	0.000	0.000
16	A	902	LYS	1	0.973	0.970	40.046	15.866	15.866	0.000	0.000	0.000	0.000
17	A	903	GLU	-1	-0.683	-0.783	35.829	-17.710	-17.710	0.000	0.000	0.000	0.000
18	A	904	ILE	0	0.027	0.017	39.778	0.234	0.234	0.000	0.000	0.000	0.000
19	A	905	ILE	0	-0.056	-0.028	42.524	0.353	0.353	0.000	0.000	0.000	0.000
20	A	906	ALA	0	-0.045	-0.023	42.941	0.320	0.320	0.000	0.000	0.000	0.000
21	A	907	LYS	1	0.904	0.958	44.383	13.252	13.252	0.000	0.000	0.000	0.000
22	A	908	GLU	-1	-0.817	-0.875	39.033	-16.060	-16.060	0.000	0.000	0.000	0.000
23	A	909	ARG	1	0.832	0.877	38.853	15.996	15.996	0.000	0.000	0.000	0.000
24	A	910	ASN	0	-0.035	-0.037	32.543	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	911	ALA	0	0.002	0.014	34.299	0.148	0.148	0.000	0.000	0.000	0.000
26	A	912	ILE	0	-0.044	-0.013	27.981	-0.430	-0.430	0.000	0.000	0.000	0.000
27	A	913	ARG	1	0.876	0.925	28.960	19.444	19.444	0.000	0.000	0.000	0.000
28	A	914	SER	0	0.038	0.007	24.134	-0.916	-0.916	0.000	0.000	0.000	0.000
29	A	915	VAL	0	-0.060	-0.014	24.856	0.744	0.744	0.000	0.000	0.000	0.000
30	A	916	ASP	-1	-0.741	-0.863	20.755	-27.385	-27.385	0.000	0.000	0.000	0.000
31	A	917	GLU	-1	-0.886	-0.936	19.344	-28.100	-28.100	0.000	0.000	0.000	0.000
32	A	918	PHE	0	-0.044	-0.023	14.701	-1.783	-1.783	0.000	0.000	0.000	0.000
33	A	919	THR	0	-0.039	-0.036	18.318	-1.080	-1.080	0.000	0.000	0.000	0.000
34	A	920	VAL	0	-0.015	-0.003	21.360	1.023	1.023	0.000	0.000	0.000	0.000
35	A	921	GLU	-1	-0.806	-0.904	23.878	-20.702	-20.702	0.000	0.000	0.000	0.000
36	A	922	HIS	0	-0.014	-0.001	27.193	-0.435	-0.435	0.000	0.000	0.000	0.000
37	A	923	LEU	0	0.021	0.029	30.145	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	924	TRP	0	-0.013	-0.022	30.893	-0.333	-0.333	0.000	0.000	0.000	0.000
39	A	925	LYS	0	0.034	0.022	34.041	0.497	0.497	0.000	0.000	0.000	0.000
40	A	926	ASP	-1	-0.877	-0.935	36.566	-16.053	-16.053	0.000	0.000	0.000	0.000
41	A	927	ASP	-1	-0.912	-0.952	38.022	-15.843	-15.843	0.000	0.000	0.000	0.000
42	A	928	LYS	1	0.827	0.912	33.385	17.161	17.161	0.000	0.000	0.000	0.000
43	A	929	ALA	0	0.004	0.005	30.936	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	930	LYS	1	0.835	0.911	25.802	23.251	23.251	0.000	0.000	0.000	0.000
45	A	931	GLN	0	-0.026	-0.029	24.341	-0.710	-0.710	0.000	0.000	0.000	0.000
46	A	932	HIS	0	-0.048	-0.038	21.434	-1.034	-1.034	0.000	0.000	0.000	0.000
47	A	933	MET	0	0.012	0.009	17.285	0.160	0.160	0.000	0.000	0.000	0.000
48	A	934	TYR	0	-0.048	-0.036	15.605	-1.203	-1.203	0.000	0.000	0.000	0.000
49	A	935	ASP	-1	-0.847	-0.904	10.728	-50.149	-50.149	0.000	0.000	0.000	0.000
50	A	936	ARG	1	0.844	0.914	13.251	29.605	29.605	0.000	0.000	0.000	0.000
51	A	937	VAL	0	-0.042	-0.006	16.378	0.031	0.031	0.000	0.000	0.000	0.000
52	A	938	PHE	0	0.010	0.010	18.725	0.257	0.257	0.000	0.000	0.000	0.000
53	A	939	ASP	-1	-0.764	-0.899	22.906	-21.529	-21.529	0.000	0.000	0.000	0.000
54	A	940	GLY	0	-0.014	-0.006	26.566	-0.120	-0.120	0.000	0.000	0.000	0.000
55	A	941	ASN	0	-0.057	-0.047	29.397	0.966	0.966	0.000	0.000	0.000	0.000
56	A	942	ALA	0	-0.018	0.015	24.630	0.028	0.028	0.000	0.000	0.000	0.000
57	A	943	THR	0	0.002	-0.028	26.756	0.063	0.063	0.000	0.000	0.000	0.000
58	A	944	GLN	0	-0.031	-0.038	25.519	-1.478	-1.478	0.000	0.000	0.000	0.000
59	A	945	ASP	-1	-0.910	-0.936	24.625	-24.137	-24.137	0.000	0.000	0.000	0.000
60	A	946	ASP	-1	-0.779	-0.866	22.869	-24.527	-24.527	0.000	0.000	0.000	0.000
61	A	947	VAL	0	-0.032	-0.013	20.973	-1.450	-1.450	0.000	0.000	0.000	0.000
62	A	948	PHE	0	0.010	-0.012	19.693	-1.678	-1.678	0.000	0.000	0.000	0.000
63	A	949	GLU	-1	-0.802	-0.873	18.997	-30.014	-30.014	0.000	0.000	0.000	0.000
64	A	950	ASP	-1	-0.793	-0.885	15.993	-35.885	-35.885	0.000	0.000	0.000	0.000
65	A	951	THR	0	-0.075	-0.042	14.703	-2.627	-2.627	0.000	0.000	0.000	0.000
66	A	952	LYS	1	0.804	0.908	15.395	28.010	28.010	0.000	0.000	0.000	0.000
67	A	953	TYR	0	0.027	0.010	9.073	-0.154	-0.154	0.000	0.000	0.000	0.000
68	A	954	LEU	0	-0.013	-0.005	10.610	-2.816	-2.816	0.000	0.000	0.000	0.000
69	A	955	VAL	0	0.024	0.015	13.304	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	956	GLN	0	0.003	-0.004	13.291	1.792	1.792	0.000	0.000	0.000	0.000
71	A	957	SER	0	-0.054	-0.038	10.160	-3.255	-3.255	0.000	0.000	0.000	0.000
72	A	958	ALA	0	0.034	0.022	12.041	-1.379	-1.379	0.000	0.000	0.000	0.000
73	A	959	VAL	0	0.002	-0.004	14.774	0.837	0.837	0.000	0.000	0.000	0.000
74	A	960	ASP	-1	-0.881	-0.909	11.637	-44.480	-44.480	0.000	0.000	0.000	0.000
75	A	961	GLY	0	0.031	0.010	13.119	-1.543	-1.543	0.000	0.000	0.000	0.000
76	A	962	TYR	0	-0.083	-0.034	5.981	-1.366	-1.366	0.000	0.000	0.000	0.000
77	A	963	ASN	0	-0.002	-0.017	10.824	5.781	5.781	0.000	0.000	0.000	0.000
78	A	964	VAL	0	-0.040	-0.019	10.824	-5.073	-5.073	0.000	0.000	0.000	0.000
79	A	965	CYS	0	-0.015	-0.003	12.863	4.113	4.113	0.000	0.000	0.000	0.000
80	A	966	ILE	0	-0.003	0.004	13.964	-2.362	-2.362	0.000	0.000	0.000	0.000
81	A	967	PHE	0	0.048	0.012	14.590	2.280	2.280	0.000	0.000	0.000	0.000
82	A	968	ALA	0	0.006	0.024	18.705	-0.786	-0.786	0.000	0.000	0.000	0.000
83	A	969	TYR	0	0.027	-0.009	20.743	1.003	1.003	0.000	0.000	0.000	0.000
84	A	970	GLY	0	0.084	0.047	22.731	-0.096	-0.096	0.000	0.000	0.000	0.000
85	A	971	GLN	0	0.007	0.003	25.835	0.141	0.141	0.000	0.000	0.000	0.000
86	A	972	THR	0	0.000	-0.045	29.513	-0.386	-0.386	0.000	0.000	0.000	0.000
87	A	973	GLY	0	-0.006	0.007	32.211	0.254	0.254	0.000	0.000	0.000	0.000
88	A	974	SER	0	-0.028	-0.025	28.073	0.028	0.028	0.000	0.000	0.000	0.000
89	A	975	GLY	0	0.038	0.013	28.678	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	976	LYS	1	0.823	0.939	25.052	22.377	22.377	0.000	0.000	0.000	0.000
91	A	977	THR	0	0.053	0.008	25.704	-0.560	-0.560	0.000	0.000	0.000	0.000
92	A	978	PHE	0	-0.020	-0.002	27.854	-0.158	-0.158	0.000	0.000	0.000	0.000
93	A	979	THR	0	0.056	0.038	22.202	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	980	ILE	0	-0.004	-0.002	21.041	-0.521	-0.521	0.000	0.000	0.000	0.000
95	A	981	TYR	0	0.024	0.018	24.053	-0.434	-0.434	0.000	0.000	0.000	0.000
96	A	982	GLY	0	-0.022	-0.005	27.318	0.096	0.096	0.000	0.000	0.000	0.000
97	A	983	ALA	0	-0.015	-0.002	29.449	0.371	0.371	0.000	0.000	0.000	0.000
98	A	984	ASP	-1	-0.865	-0.938	32.497	-17.629	-17.629	0.000	0.000	0.000	0.000
99	A	985	SER	0	-0.001	0.001	34.717	0.043	0.043	0.000	0.000	0.000	0.000
100	A	986	ASN	0	-0.035	-0.028	31.325	-0.433	-0.433	0.000	0.000	0.000	0.000
101	A	987	PRO	0	0.053	0.037	29.061	-0.545	-0.545	0.000	0.000	0.000	0.000
102	A	988	GLY	0	0.082	0.037	26.194	-0.320	-0.320	0.000	0.000	0.000	0.000
103	A	989	LEU	0	-0.037	-0.020	19.415	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	990	THR	0	-0.021	-0.014	22.641	-0.584	-0.584	0.000	0.000	0.000	0.000
105	A	991	PRO	0	-0.003	-0.007	23.803	-0.092	-0.092	0.000	0.000	0.000	0.000
106	A	992	ARG	1	0.830	0.913	23.770	23.409	23.409	0.000	0.000	0.000	0.000
107	A	993	ALA	0	0.030	0.010	20.354	-0.363	-0.363	0.000	0.000	0.000	0.000
108	A	994	MET	0	-0.024	-0.008	21.922	-0.266	-0.266	0.000	0.000	0.000	0.000
109	A	995	SER	0	-0.010	-0.002	24.706	0.368	0.368	0.000	0.000	0.000	0.000
110	A	996	GLU	-1	-0.759	-0.856	19.310	-28.942	-28.942	0.000	0.000	0.000	0.000
111	A	997	LEU	0	-0.009	-0.001	20.359	-0.375	-0.375	0.000	0.000	0.000	0.000
112	A	998	PHE	0	0.015	-0.014	22.017	0.338	0.338	0.000	0.000	0.000	0.000
113	A	999	ARG	1	0.746	0.826	19.272	28.939	28.939	0.000	0.000	0.000	0.000
114	A	1000	ILE	0	0.002	0.001	17.672	0.429	0.429	0.000	0.000	0.000	0.000
115	A	1001	MET	0	0.007	0.005	21.615	0.425	0.425	0.000	0.000	0.000	0.000
116	A	1002	LYS	1	0.927	0.989	23.781	21.728	21.728	0.000	0.000	0.000	0.000
117	A	1003	LYS	0	0.012	0.045	18.773	1.131	1.131	0.000	0.000	0.000	0.000
118	A	1004	ASP	-1	-0.872	-0.947	20.345	-28.310	-28.310	0.000	0.000	0.000	0.000
119	A	1005	SER	0	-0.017	-0.035	23.422	0.350	0.350	0.000	0.000	0.000	0.000
120	A	1006	ASN	0	-0.022	0.009	26.170	0.255	0.255	0.000	0.000	0.000	0.000
121	A	1007	LYS	1	0.858	0.907	23.093	23.185	23.185	0.000	0.000	0.000	0.000
122	A	1008	PHE	0	0.021	0.011	18.895	-0.529	-0.529	0.000	0.000	0.000	0.000
123	A	1009	SER	0	0.016	0.024	24.427	0.801	0.801	0.000	0.000	0.000	0.000
124	A	1010	PHE	0	0.018	-0.007	20.616	-0.720	-0.720	0.000	0.000	0.000	0.000
125	A	1011	SER	0	-0.020	-0.002	24.448	1.243	1.243	0.000	0.000	0.000	0.000
126	A	1012	LEU	0	0.048	0.026	23.347	-1.084	-1.084	0.000	0.000	0.000	0.000
127	A	1013	LYS	1	0.912	0.961	24.411	23.729	23.729	0.000	0.000	0.000	0.000
128	A	1014	ALA	0	0.020	0.019	24.366	-1.214	-1.214	0.000	0.000	0.000	0.000
129	A	1015	TYR	0	0.028	0.026	21.221	0.473	0.473	0.000	0.000	0.000	0.000
130	A	1016	MET	0	-0.032	-0.010	25.608	-0.913	-0.913	0.000	0.000	0.000	0.000
131	A	1017	VAL	0	-0.016	-0.005	25.056	0.890	0.890	0.000	0.000	0.000	0.000
132	A	1018	GLU	-1	-0.735	-0.820	27.074	-19.556	-19.556	0.000	0.000	0.000	0.000
133	A	1019	LEU	0	-0.032	-0.010	25.293	0.387	0.387	0.000	0.000	0.000	0.000
134	A	1020	TYR	0	0.076	0.021	28.671	-0.228	-0.228	0.000	0.000	0.000	0.000
135	A	1021	GLN	0	-0.029	-0.023	31.370	0.563	0.563	0.000	0.000	0.000	0.000
136	A	1022	ASP	-1	-0.786	-0.888	29.583	-19.657	-19.657	0.000	0.000	0.000	0.000
137	A	1023	THR	0	-0.035	0.006	31.031	0.155	0.155	0.000	0.000	0.000	0.000
138	A	1024	LEU	0	-0.022	-0.012	26.207	-0.336	-0.336	0.000	0.000	0.000	0.000
139	A	1025	VAL	0	-0.016	-0.010	30.205	0.524	0.524	0.000	0.000	0.000	0.000
140	A	1026	ASP	-1	-0.718	-0.842	30.626	-19.810	-19.810	0.000	0.000	0.000	0.000
141	A	1027	LEU	0	0.002	-0.003	30.261	0.758	0.758	0.000	0.000	0.000	0.000
142	A	1028	LEU	0	-0.040	-0.031	29.425	0.395	0.395	0.000	0.000	0.000	0.000
143	A	1029	LEU	0	-0.032	0.004	33.405	0.370	0.370	0.000	0.000	0.000	0.000
144	A	1030	PRO	0	-0.005	-0.006	35.612	0.371	0.371	0.000	0.000	0.000	0.000
145	A	1031	LYS	1	0.971	0.983	39.092	15.399	15.399	0.000	0.000	0.000	0.000
146	A	1032	GLN	0	0.036	0.013	42.028	0.035	0.035	0.000	0.000	0.000	0.000
147	A	1033	ALA	0	-0.026	0.006	39.117	0.186	0.186	0.000	0.000	0.000	0.000
148	A	1034	LYS	1	0.968	0.986	39.932	14.674	14.674	0.000	0.000	0.000	0.000
149	A	1035	ARG	1	0.958	0.985	35.493	16.444	16.444	0.000	0.000	0.000	0.000
150	A	1036	LEU	0	-0.002	0.000	34.569	0.484	0.484	0.000	0.000	0.000	0.000
151	A	1037	LYS	1	0.830	0.899	29.878	19.510	19.510	0.000	0.000	0.000	0.000
152	A	1038	LEU	0	0.014	0.020	28.804	-0.172	-0.172	0.000	0.000	0.000	0.000
153	A	1039	ASP	-1	-0.839	-0.919	27.099	-20.321	-20.321	0.000	0.000	0.000	0.000
154	A	1040	ILE	0	-0.059	-0.013	21.246	-0.274	-0.274	0.000	0.000	0.000	0.000
155	A	1041	LYS	1	0.873	0.939	21.550	22.113	22.113	0.000	0.000	0.000	0.000
156	A	1042	LYS	1	0.853	0.908	16.198	29.789	29.789	0.000	0.000	0.000	0.000
157	A	1043	ASP	-1	-0.807	-0.911	16.301	-32.759	-32.759	0.000	0.000	0.000	0.000
158	A	1044	SER	0	0.056	0.030	16.847	-1.675	-1.675	0.000	0.000	0.000	0.000
159	A	1045	LYS	1	0.796	0.907	13.594	35.080	35.080	0.000	0.000	0.000	0.000
160	A	1046	GLY	0	0.024	0.023	12.231	-3.846	-3.846	0.000	0.000	0.000	0.000
161	A	1047	MET	0	-0.100	-0.035	13.214	-0.627	-0.627	0.000	0.000	0.000	0.000
162	A	1048	VAL	0	-0.009	0.001	14.819	2.118	2.118	0.000	0.000	0.000	0.000
163	A	1049	SER	0	-0.077	-0.055	17.718	0.109	0.109	0.000	0.000	0.000	0.000
164	A	1050	VAL	0	0.005	-0.002	21.336	0.218	0.218	0.000	0.000	0.000	0.000
165	A	1051	GLU	-1	-0.790	-0.893	24.716	-21.044	-21.044	0.000	0.000	0.000	0.000
166	A	1052	ASN	0	-0.070	-0.069	27.519	0.427	0.427	0.000	0.000	0.000	0.000
167	A	1053	VAL	0	-0.027	0.006	26.310	0.562	0.562	0.000	0.000	0.000	0.000
168	A	1054	THR	0	-0.028	-0.047	29.642	0.157	0.157	0.000	0.000	0.000	0.000
169	A	1055	VAL	0	-0.055	-0.030	26.286	-0.622	-0.622	0.000	0.000	0.000	0.000
170	A	1056	VAL	0	0.019	0.019	28.915	0.476	0.476	0.000	0.000	0.000	0.000
171	A	1057	SER	0	-0.041	-0.041	28.896	-1.071	-1.071	0.000	0.000	0.000	0.000
172	A	1058	ILE	0	-0.052	-0.015	27.511	0.518	0.518	0.000	0.000	0.000	0.000
173	A	1059	SER	0	-0.027	-0.021	30.089	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	1060	THR	0	-0.003	-0.014	32.674	0.057	0.057	0.000	0.000	0.000	0.000
175	A	1061	TYR	0	0.032	0.018	27.906	-0.523	-0.523	0.000	0.000	0.000	0.000
176	A	1062	GLU	-1	-0.806	-0.926	31.368	-18.424	-18.424	0.000	0.000	0.000	0.000
177	A	1063	GLU	-1	-0.805	-0.875	32.020	-18.810	-18.810	0.000	0.000	0.000	0.000
178	A	1064	LEU	0	0.035	0.006	25.960	-0.168	-0.168	0.000	0.000	0.000	0.000
179	A	1065	LYS	1	0.838	0.926	29.855	18.368	18.368	0.000	0.000	0.000	0.000
180	A	1066	THR	0	-0.010	-0.011	31.499	0.167	0.167	0.000	0.000	0.000	0.000
181	A	1067	ILE	0	-0.037	-0.008	28.953	0.110	0.110	0.000	0.000	0.000	0.000
182	A	1068	ILE	0	-0.005	-0.020	26.595	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	1069	GLN	0	-0.007	0.006	29.580	-0.577	-0.577	0.000	0.000	0.000	0.000
184	A	1070	ARG	1	0.929	0.967	32.828	18.300	18.300	0.000	0.000	0.000	0.000
185	A	1071	GLY	0	-0.003	-0.017	29.834	0.129	0.129	0.000	0.000	0.000	0.000
186	A	1072	SER	0	-0.015	-0.015	30.832	-0.159	-0.159	0.000	0.000	0.000	0.000
187	A	1073	GLU	-1	-0.934	-0.967	31.618	-16.740	-16.740	0.000	0.000	0.000	0.000
188	A	1074	GLN	0	-0.090	-0.052	32.523	0.609	0.609	0.000	0.000	0.000	0.000
189	A	1075	ARG	1	0.748	0.839	28.244	21.283	21.283	0.000	0.000	0.000	0.000
190	A	1076	HIS	0	0.010	0.026	32.850	-0.425	-0.425	0.000	0.000	0.000	0.000
191	A	1077	THR	0	-0.074	-0.034	34.184	0.107	0.107	0.000	0.000	0.000	0.000
192	A	1078	THR	0	-0.037	-0.033	36.861	0.321	0.321	0.000	0.000	0.000	0.000
193	A	1079	GLY	0	-0.008	-0.005	40.524	0.419	0.419	0.000	0.000	0.000	0.000
194	A	1080	THR	0	-0.045	-0.043	40.035	-0.233	-0.233	0.000	0.000	0.000	0.000
195	A	1081	LEU	0	0.014	0.024	40.218	-0.163	-0.163	0.000	0.000	0.000	0.000
196	A	1082	MET	0	0.038	0.009	35.869	-0.407	-0.407	0.000	0.000	0.000	0.000
197	A	1083	ASN	0	-0.033	-0.020	36.065	-0.429	-0.429	0.000	0.000	0.000	0.000
198	A	1084	GLU	-1	-0.740	-0.831	37.372	-16.352	-16.352	0.000	0.000	0.000	0.000
199	A	1085	GLN	0	-0.008	-0.024	34.529	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	1086	SER	0	0.026	0.012	33.296	-0.619	-0.619	0.000	0.000	0.000	0.000
201	A	1087	SER	0	0.000	0.005	31.952	-0.641	-0.641	0.000	0.000	0.000	0.000
202	A	1088	ARG	1	0.744	0.852	30.916	18.741	18.741	0.000	0.000	0.000	0.000
203	A	1089	SER	0	-0.065	-0.052	30.362	-0.400	-0.400	0.000	0.000	0.000	0.000
204	A	1090	HIS	0	-0.004	0.014	24.800	-0.847	-0.847	0.000	0.000	0.000	0.000
205	A	1091	LEU	0	-0.013	-0.001	26.345	0.439	0.439	0.000	0.000	0.000	0.000
206	A	1092	ILE	0	0.009	0.009	20.792	-0.852	-0.852	0.000	0.000	0.000	0.000
207	A	1093	VAL	0	0.043	0.022	23.488	1.042	1.042	0.000	0.000	0.000	0.000
208	A	1094	SER	0	-0.038	-0.023	20.831	-2.045	-2.045	0.000	0.000	0.000	0.000
209	A	1095	VAL	0	0.017	0.007	21.110	1.397	1.397	0.000	0.000	0.000	0.000
210	A	1096	ILE	0	-0.023	-0.010	19.869	-1.574	-1.574	0.000	0.000	0.000	0.000
211	A	1097	ILE	0	-0.011	-0.016	18.485	1.648	1.648	0.000	0.000	0.000	0.000
212	A	1098	GLU	-1	-0.919	-0.963	19.182	-27.645	-27.645	0.000	0.000	0.000	0.000
213	A	1099	SER	0	-0.013	-0.017	19.853	0.654	0.654	0.000	0.000	0.000	0.000
214	A	1100	THR	0	0.005	0.013	21.234	-0.848	-0.848	0.000	0.000	0.000	0.000
215	A	1101	ASN	0	0.017	0.016	21.059	1.424	1.424	0.000	0.000	0.000	0.000
216	A	1102	LEU	0	-0.020	-0.018	23.502	0.596	0.596	0.000	0.000	0.000	0.000
217	A	1103	GLN	0	-0.042	-0.013	24.114	1.439	1.439	0.000	0.000	0.000	0.000
218	A	1104	THR	0	-0.018	-0.020	21.997	0.286	0.286	0.000	0.000	0.000	0.000
219	A	1105	GLN	0	-0.055	-0.038	25.041	0.374	0.374	0.000	0.000	0.000	0.000
220	A	1106	ALA	0	0.010	0.015	20.235	0.162	0.162	0.000	0.000	0.000	0.000
221	A	1107	ILE	0	-0.017	-0.001	20.197	0.212	0.212	0.000	0.000	0.000	0.000
222	A	1108	ALA	0	0.021	0.010	16.189	-1.490	-1.490	0.000	0.000	0.000	0.000
223	A	1109	ARG	1	0.947	0.969	16.834	31.382	31.382	0.000	0.000	0.000	0.000
224	A	1110	GLY	0	0.059	0.043	14.900	-1.478	-1.478	0.000	0.000	0.000	0.000
225	A	1111	LYS	1	0.822	0.906	15.083	34.344	34.344	0.000	0.000	0.000	0.000
226	A	1112	LEU	0	0.023	0.014	15.304	-2.510	-2.510	0.000	0.000	0.000	0.000
227	A	1113	SER	0	-0.046	-0.025	16.966	2.309	2.309	0.000	0.000	0.000	0.000
228	A	1114	PHE	0	0.047	0.011	18.069	-1.598	-1.598	0.000	0.000	0.000	0.000
229	A	1115	VAL	0	0.013	-0.004	19.192	1.340	1.340	0.000	0.000	0.000	0.000
230	A	1116	ASP	-1	-0.782	-0.860	21.714	-23.400	-23.400	0.000	0.000	0.000	0.000
231	A	1117	LEU	0	0.020	0.003	20.791	0.646	0.646	0.000	0.000	0.000	0.000
232	A	1118	ALA	0	-0.004	0.003	25.039	0.668	0.668	0.000	0.000	0.000	0.000
233	A	1119	GLY	0	-0.047	-0.030	27.150	-0.725	-0.725	0.000	0.000	0.000	0.000
234	A	1120	SER	0	0.002	-0.011	25.630	0.129	0.129	0.000	0.000	0.000	0.000
235	A	1121	GLU	-1	-0.727	-0.811	27.438	-20.099	-20.099	0.000	0.000	0.000	0.000
236	A	1122	ARG	1	0.852	0.932	25.826	22.242	22.242	0.000	0.000	0.000	0.000
237	A	1123	VAL	0	-0.016	-0.001	32.312	0.617	0.617	0.000	0.000	0.000	0.000
238	A	1124	LYS	1	0.951	0.977	35.292	17.301	17.301	0.000	0.000	0.000	0.000
239	A	1125	LYS	1	0.939	0.954	37.904	15.645	15.645	0.000	0.000	0.000	0.000
240	A	1126	SER	0	0.004	0.025	40.679	0.234	0.234	0.000	0.000	0.000	0.000
241	A	1127	GLY	0	0.034	0.015	42.681	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	1128	SER	0	0.040	0.016	45.154	0.090	0.090	0.000	0.000	0.000	0.000
243	A	1129	ALA	0	0.011	0.003	45.468	-0.273	-0.273	0.000	0.000	0.000	0.000
244	A	1130	GLY	0	0.068	0.030	45.115	0.296	0.296	0.000	0.000	0.000	0.000
245	A	1131	ASN	0	0.014	-0.005	43.599	-0.304	-0.304	0.000	0.000	0.000	0.000
246	A	1132	GLN	0	0.016	0.012	42.310	-0.343	-0.343	0.000	0.000	0.000	0.000
247	A	1133	LEU	0	0.027	-0.003	39.452	-0.394	-0.394	0.000	0.000	0.000	0.000
248	A	1134	LYS	1	0.951	0.994	37.701	15.703	15.703	0.000	0.000	0.000	0.000
249	A	1135	GLU	-1	-0.920	-0.958	37.530	-16.226	-16.226	0.000	0.000	0.000	0.000
250	A	1136	ALA	0	0.010	0.007	36.370	-0.490	-0.490	0.000	0.000	0.000	0.000
251	A	1137	GLN	0	0.013	0.012	33.957	-0.884	-0.884	0.000	0.000	0.000	0.000
252	A	1138	SER	0	-0.046	-0.044	32.525	-0.621	-0.621	0.000	0.000	0.000	0.000
253	A	1139	ILE	0	-0.007	-0.002	31.999	-0.644	-0.644	0.000	0.000	0.000	0.000
254	A	1140	ASN	0	0.027	0.006	29.673	-0.398	-0.398	0.000	0.000	0.000	0.000
255	A	1141	LYS	1	0.859	0.936	28.253	18.843	18.843	0.000	0.000	0.000	0.000
256	A	1142	SER	0	0.006	0.020	25.742	-0.802	-0.802	0.000	0.000	0.000	0.000
257	A	1143	LEU	0	0.061	0.018	23.947	-1.044	-1.044	0.000	0.000	0.000	0.000
258	A	1144	SER	0	-0.047	-0.022	24.201	-0.539	-0.539	0.000	0.000	0.000	0.000
259	A	1145	ALA	0	0.061	0.050	22.826	-0.662	-0.662	0.000	0.000	0.000	0.000
260	A	1146	LEU	0	0.002	0.002	18.167	-1.079	-1.079	0.000	0.000	0.000	0.000
261	A	1147	GLY	0	0.011	0.000	19.027	-1.527	-1.527	0.000	0.000	0.000	0.000
262	A	1148	ASP	-1	-0.860	-0.925	19.977	-25.387	-25.387	0.000	0.000	0.000	0.000
263	A	1149	VAL	0	0.015	0.004	15.297	-0.943	-0.943	0.000	0.000	0.000	0.000
264	A	1150	ILE	0	-0.010	-0.005	15.036	-1.915	-1.915	0.000	0.000	0.000	0.000
265	A	1151	SER	0	-0.038	-0.048	15.248	-1.384	-1.384	0.000	0.000	0.000	0.000
266	A	1152	ALA	0	-0.012	0.016	16.585	-0.240	-0.240	0.000	0.000	0.000	0.000
267	A	1153	LEU	0	0.023	0.012	10.267	-1.150	-1.150	0.000	0.000	0.000	0.000
268	A	1154	SER	0	-0.112	-0.054	11.938	-1.072	-1.072	0.000	0.000	0.000	0.000
269	A	1155	SER	0	-0.053	-0.042	13.766	0.467	0.467	0.000	0.000	0.000	0.000
270	A	1156	GLY	0	-0.025	0.001	12.088	0.721	0.721	0.000	0.000	0.000	0.000
271	A	1157	ASN	0	-0.049	-0.029	13.104	0.962	0.962	0.000	0.000	0.000	0.000
272	A	1158	GLN	0	0.000	0.003	14.128	-2.633	-2.633	0.000	0.000	0.000	0.000
273	A	1159	HIS	0	-0.009	0.007	15.724	0.608	0.608	0.000	0.000	0.000	0.000
274	A	1160	ILE	0	0.008	-0.001	13.104	0.479	0.479	0.000	0.000	0.000	0.000
275	A	1161	PRO	0	-0.013	0.011	16.593	0.532	0.532	0.000	0.000	0.000	0.000
276	A	1162	TYR	0	-0.001	-0.036	12.344	1.246	1.246	0.000	0.000	0.000	0.000
277	A	1163	ARG	1	0.823	0.889	19.210	24.944	24.944	0.000	0.000	0.000	0.000
278	A	1164	ASN	0	-0.070	-0.020	22.611	1.174	1.174	0.000	0.000	0.000	0.000
279	A	1165	HIS	0	-0.043	-0.039	23.490	0.339	0.339	0.000	0.000	0.000	0.000
280	A	1166	LYS	1	0.946	0.962	23.312	19.356	19.356	0.000	0.000	0.000	0.000
281	A	1167	LEU	0	-0.006	-0.007	21.460	-0.597	-0.597	0.000	0.000	0.000	0.000
282	A	1168	THR	0	-0.054	-0.032	19.200	-0.821	-0.821	0.000	0.000	0.000	0.000
283	A	1169	MET	0	0.007	0.024	18.356	-0.948	-0.948	0.000	0.000	0.000	0.000
284	A	1170	LEU	0	-0.040	-0.028	18.801	-0.970	-0.970	0.000	0.000	0.000	0.000
285	A	1171	MET	0	-0.025	-0.006	16.234	-0.777	-0.777	0.000	0.000	0.000	0.000
286	A	1172	SER	0	0.026	-0.001	14.822	-2.179	-2.179	0.000	0.000	0.000	0.000
287	A	1173	ASP	-1	-0.750	-0.859	12.022	-40.208	-40.208	0.000	0.000	0.000	0.000
288	A	1174	SER	0	-0.058	-0.031	10.546	-3.594	-3.594	0.000	0.000	0.000	0.000
289	A	1175	LEU	0	0.003	0.019	11.110	-3.136	-3.136	0.000	0.000	0.000	0.000
290	A	1176	GLY	0	0.047	0.033	8.307	3.229	3.229	0.000	0.000	0.000	0.000
291	A	1177	GLY	0	0.066	0.054	8.166	-3.161	-3.161	0.000	0.000	0.000	0.000
292	A	1178	ASN	0	-0.001	-0.010	7.358	-11.726	-11.726	0.000	0.000	0.000	0.000
293	A	1179	ALA	0	0.049	0.021	7.659	5.443	5.443	0.000	0.000	0.000	0.000
294	A	1180	LYS	1	0.831	0.929	5.805	62.518	62.518	0.000	0.000	0.000	0.000
295	A	1181	THR	0	-0.008	-0.036	8.693	5.038	5.038	0.000	0.000	0.000	0.000
296	A	1182	LEU	0	-0.038	-0.008	10.405	-3.481	-3.481	0.000	0.000	0.000	0.000
297	A	1183	MET	0	-0.011	0.019	13.049	2.175	2.175	0.000	0.000	0.000	0.000
298	A	1184	PHE	0	0.027	0.003	15.905	-0.476	-0.476	0.000	0.000	0.000	0.000
299	A	1185	VAL	0	-0.007	-0.011	18.997	0.728	0.728	0.000	0.000	0.000	0.000
300	A	1186	ASN	0	-0.036	-0.021	21.463	-0.339	-0.339	0.000	0.000	0.000	0.000
301	A	1187	ILE	0	-0.015	-0.017	24.873	0.322	0.322	0.000	0.000	0.000	0.000
302	A	1188	SER	0	0.013	0.000	27.616	0.303	0.303	0.000	0.000	0.000	0.000
303	A	1189	PRO	0	-0.009	-0.014	31.244	-0.208	-0.208	0.000	0.000	0.000	0.000
304	A	1190	ALA	0	0.023	0.009	32.351	0.311	0.311	0.000	0.000	0.000	0.000
305	A	1191	GLU	-1	-0.783	-0.868	34.857	-16.301	-16.301	0.000	0.000	0.000	0.000
306	A	1192	SER	0	-0.050	-0.044	36.762	-0.314	-0.314	0.000	0.000	0.000	0.000
307	A	1193	ASN	0	-0.015	0.001	32.927	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	1194	LEU	0	0.038	0.026	32.144	-0.867	-0.867	0.000	0.000	0.000	0.000
309	A	1195	ASP	-1	-0.916	-0.949	31.438	-18.978	-18.978	0.000	0.000	0.000	0.000
310	A	1196	GLU	-1	-0.838	-0.944	29.837	-21.199	-21.199	0.000	0.000	0.000	0.000
311	A	1197	THR	0	-0.023	0.000	27.465	-1.205	-1.205	0.000	0.000	0.000	0.000
312	A	1198	HIS	0	0.100	0.068	26.764	-1.446	-1.446	0.000	0.000	0.000	0.000
313	A	1199	ASN	0	-0.064	-0.027	25.823	-0.562	-0.562	0.000	0.000	0.000	0.000
314	A	1200	SER	0	-0.023	-0.030	24.006	-1.189	-1.189	0.000	0.000	0.000	0.000
315	A	1201	LEU	0	0.026	0.012	22.243	-1.482	-1.482	0.000	0.000	0.000	0.000
316	A	1202	THR	0	-0.018	-0.012	21.309	-1.478	-1.478	0.000	0.000	0.000	0.000
317	A	1203	TYR	0	-0.041	-0.021	19.600	-0.921	-0.921	0.000	0.000	0.000	0.000
318	A	1204	ALA	0	0.031	0.008	17.891	-1.933	-1.933	0.000	0.000	0.000	0.000
319	A	1205	SER	0	-0.009	-0.018	16.565	-2.492	-2.492	0.000	0.000	0.000	0.000
320	A	1206	ARG	1	0.911	0.965	15.726	26.771	26.771	0.000	0.000	0.000	0.000
321	A	1207	VAL	0	0.036	0.029	13.087	-2.624	-2.624	0.000	0.000	0.000	0.000
322	A	1208	ARG	1	0.839	0.913	11.566	39.634	39.634	0.000	0.000	0.000	0.000
323	A	1209	SER	0	-0.084	-0.055	10.840	-3.692	-3.692	0.000	0.000	0.000	0.000
324	A	1210	ILE	0	0.027	0.031	8.502	-2.268	-2.268	0.000	0.000	0.000	0.000
330	A	1216	LYS	1	0.830	0.910	7.630	53.206	53.206	0.000	0.000	0.000	0.000
331	A	1217	ASN	0	0.026	0.013	10.486	2.734	2.734	0.000	0.000	0.000	0.000
332	A	1218	VAL	0	0.021	0.007	13.710	2.204	2.204	0.000	0.000	0.000	0.000
333	A	1219	SER	0	-0.024	-0.018	16.023	0.103	0.103	0.000	0.000	0.000	0.000
334	A	1220	SER	0	0.009	-0.017	19.447	0.001	0.001	0.000	0.000	0.000	0.000
335	A	1221	LYS	1	0.992	0.999	22.320	21.549	21.549	0.000	0.000	0.000	0.000
336	A	1222	GLU	-1	-0.845	-0.907	25.834	-22.798	-22.798	0.000	0.000	0.000	0.000
337	A	1223	VAL	0	0.031	0.018	21.268	0.540	0.540	0.000	0.000	0.000	0.000
338	A	1224	ALA	0	0.038	0.023	23.703	0.334	0.334	0.000	0.000	0.000	0.000
339	A	1225	ARG	1	0.900	0.955	25.126	19.448	19.448	0.000	0.000	0.000	0.000
340	A	1226	LEU	0	0.014	-0.008	27.680	0.732	0.732	0.000	0.000	0.000	0.000
341	A	1227	LYS	1	0.874	0.944	22.498	25.730	25.730	0.000	0.000	0.000	0.000
342	A	1228	LYS	1	0.942	0.971	26.604	18.940	18.940	0.000	0.000	0.000	0.000
343	A	1229	LEU	0	-0.054	-0.045	29.406	0.713	0.713	0.000	0.000	0.000	0.000
344	A	1230	VAL	0	-0.028	0.011	27.453	0.479	0.479	0.000	0.000	0.000	0.000
345	A	1231	SER	0	-0.073	-0.035	30.823	-0.074	-0.074	0.000	0.000	0.000	0.000
346	A	1232	TYR	0	-0.018	-0.015	33.630	0.117	0.117	0.000	0.000	0.000	0.000
347	A	1233	TRP	-1	-0.910	-0.940	31.693	-15.658	-15.658	0.000	0.000	0.000	0.000
348	A	1245	GLU	-1	-0.920	-0.976	22.241	-26.188	-26.188	0.000	0.000	0.000	0.000
349	A	1246	LEU	0	-0.008	0.005	21.629	-0.813	-0.813	0.000	0.000	0.000	0.000
350	A	1247	GLU	-1	-0.842	-0.905	19.152	-28.733	-28.733	0.000	0.000	0.000	0.000
351	A	1248	GLU	-1	-0.842	-0.926	21.379	-23.347	-23.347	0.000	0.000	0.000	0.000
352	A	1249	ILE	0	-0.019	0.002	17.972	-1.149	-1.149	0.000	0.000	0.000	0.000
353	A	1250	GLN	0	0.054	0.029	17.251	2.427	2.427	0.000	0.000	0.000	0.000
354	A	1251	ASP	-1	-0.841	-0.933	17.847	-27.906	-27.906	0.000	0.000	0.000	0.000
355	A	1252	GLU	-2	-1.830	-1.909	13.474	-71.110	-71.110	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:887:LYS)