FMO DATABASE

FMODB ID: N6M4Q

Calculation Name: 2BA0-D-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BA0

Chain ID: D

ChEMBL ID:

UniProt ID: O29757

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3050683.328893
FMO2-HF: Nuclear repulsion	2954040.549755
FMO2-HF: Total energy	-96642.779138
FMO2-MP2: Total energy	-96919.595225

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(D:10:LYS)

Summations of interaction energy for fragment #1(D:10: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.
-293.457	-281.839	7.22	-8.214	-10.623	-0.09

Interaction energy analysis for fragmet #1(D:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.729 / q_NPA : 1.858

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	D	12	ILE	0	-0.003	0.007	2.564	13.172	16.078	0.230	-1.177	-1.958	-0.006
4	D	13	VAL	0	-0.051	-0.039	2.265	-39.375	-35.381	3.379	-3.311	-4.063	-0.045
5	D	14	ASP	-1	-0.894	-0.952	4.390	-64.401	-64.236	-0.001	-0.014	-0.150	0.000
9	D	18	LEU	0	0.014	0.005	4.663	1.079	1.175	-0.001	-0.016	-0.079	0.000
159	D	168	ASP	-1	-0.858	-0.912	2.480	-149.533	-145.115	3.614	-3.695	-4.337	-0.039
160	D	169	GLY	0	-0.049	-0.031	5.270	-0.959	-0.920	-0.001	-0.001	-0.036	0.000
6	D	15	GLY	0	-0.030	-0.010	6.206	8.120	8.120	0.000	0.000	0.000	0.000
7	D	16	LEU	0	-0.079	-0.026	7.685	5.811	5.811	0.000	0.000	0.000	0.000
8	D	17	ARG	1	0.805	0.893	6.724	37.843	37.843	0.000	0.000	0.000	0.000
10	D	19	ASP	-1	-0.858	-0.919	8.296	-42.816	-42.816	0.000	0.000	0.000	0.000
11	D	20	GLY	0	-0.003	0.003	10.896	3.832	3.832	0.000	0.000	0.000	0.000
12	D	21	ARG	1	0.751	0.865	12.201	41.854	41.854	0.000	0.000	0.000	0.000
13	D	22	LYS	1	1.001	0.984	11.284	31.549	31.549	0.000	0.000	0.000	0.000
14	D	23	PHE	0	0.020	0.006	10.488	0.540	0.540	0.000	0.000	0.000	0.000
15	D	24	ASP	-1	-0.866	-0.920	11.988	-34.098	-34.098	0.000	0.000	0.000	0.000
16	D	25	GLU	-1	-0.857	-0.915	15.305	-34.155	-34.155	0.000	0.000	0.000	0.000
17	D	26	LEU	0	-0.016	-0.006	16.361	-1.505	-1.505	0.000	0.000	0.000	0.000
18	D	27	ARG	1	0.779	0.868	15.900	33.580	33.580	0.000	0.000	0.000	0.000
19	D	28	PRO	0	0.002	-0.001	18.877	1.288	1.288	0.000	0.000	0.000	0.000
20	D	29	ILE	0	0.015	-0.006	22.177	-0.105	-0.105	0.000	0.000	0.000	0.000
21	D	30	LYS	1	0.872	0.957	25.184	20.126	20.126	0.000	0.000	0.000	0.000
22	D	31	ILE	0	0.029	0.003	28.665	-0.103	-0.103	0.000	0.000	0.000	0.000
23	D	32	GLU	-1	-0.877	-0.942	31.662	-17.624	-17.624	0.000	0.000	0.000	0.000
24	D	33	ALA	0	0.056	0.028	35.121	-0.215	-0.215	0.000	0.000	0.000	0.000
25	D	34	SER	0	-0.020	-0.031	38.137	0.152	0.152	0.000	0.000	0.000	0.000
26	D	35	VAL	0	-0.027	-0.014	36.502	0.197	0.197	0.000	0.000	0.000	0.000
27	D	36	LEU	0	-0.046	-0.025	38.179	0.112	0.112	0.000	0.000	0.000	0.000
28	D	37	LYS	1	0.992	0.991	41.753	12.849	12.849	0.000	0.000	0.000	0.000
29	D	38	ARG	1	0.894	0.922	44.555	13.048	13.048	0.000	0.000	0.000	0.000
30	D	39	ALA	0	-0.017	0.018	42.153	0.082	0.082	0.000	0.000	0.000	0.000
31	D	40	ASP	-1	-0.813	-0.899	44.144	-13.194	-13.194	0.000	0.000	0.000	0.000
32	D	41	GLY	0	0.051	0.038	42.314	0.090	0.090	0.000	0.000	0.000	0.000
33	D	42	SER	0	-0.113	-0.073	38.662	-0.173	-0.173	0.000	0.000	0.000	0.000
34	D	43	CYS	0	-0.046	-0.021	33.801	-0.249	-0.249	0.000	0.000	0.000	0.000
35	D	44	TYR	0	-0.076	-0.058	29.182	-0.080	-0.080	0.000	0.000	0.000	0.000
36	D	45	LEU	0	-0.006	0.002	26.559	-0.085	-0.085	0.000	0.000	0.000	0.000
37	D	46	GLU	-1	-0.829	-0.901	25.597	-22.183	-22.183	0.000	0.000	0.000	0.000
38	D	47	MET	0	0.008	0.001	21.431	0.652	0.652	0.000	0.000	0.000	0.000
39	D	48	GLY	0	0.058	0.035	19.200	-1.071	-1.071	0.000	0.000	0.000	0.000
40	D	49	LYS	1	0.929	0.963	18.037	31.732	31.732	0.000	0.000	0.000	0.000
41	D	50	ASN	0	-0.047	-0.009	20.188	1.456	1.456	0.000	0.000	0.000	0.000
42	D	51	LYS	1	0.943	0.977	22.810	22.673	22.673	0.000	0.000	0.000	0.000
43	D	52	VAL	0	-0.023	-0.020	26.437	0.137	0.137	0.000	0.000	0.000	0.000
44	D	53	ILE	0	0.015	0.011	29.047	0.215	0.215	0.000	0.000	0.000	0.000
45	D	54	ALA	0	0.002	0.001	32.838	-0.048	-0.048	0.000	0.000	0.000	0.000
46	D	55	ALA	0	-0.013	-0.009	34.881	0.297	0.297	0.000	0.000	0.000	0.000
47	D	56	VAL	0	0.007	-0.001	38.631	-0.216	-0.216	0.000	0.000	0.000	0.000
48	D	57	PHE	0	-0.053	-0.028	41.102	0.205	0.205	0.000	0.000	0.000	0.000
49	D	58	GLY	0	0.055	0.015	44.609	-0.141	-0.141	0.000	0.000	0.000	0.000
50	D	59	PRO	0	-0.046	-0.027	46.767	0.036	0.036	0.000	0.000	0.000	0.000
51	D	60	ARG	1	0.903	0.955	45.482	13.749	13.749	0.000	0.000	0.000	0.000
52	D	61	GLU	-1	-0.839	-0.932	50.710	-11.291	-11.291	0.000	0.000	0.000	0.000
53	D	62	VAL	0	-0.054	-0.025	49.211	-0.174	-0.174	0.000	0.000	0.000	0.000
54	D	63	HIS	0	0.029	0.004	51.423	0.162	0.162	0.000	0.000	0.000	0.000
55	D	64	PRO	0	-0.064	-0.021	48.815	0.169	0.169	0.000	0.000	0.000	0.000
56	D	65	ARG	1	1.021	0.995	51.680	10.607	10.607	0.000	0.000	0.000	0.000
57	D	66	HIS	0	0.017	0.011	49.536	0.230	0.230	0.000	0.000	0.000	0.000
58	D	67	LEU	0	-0.069	-0.034	46.681	-0.163	-0.163	0.000	0.000	0.000	0.000
59	D	68	GLN	0	-0.020	-0.004	49.846	-0.013	-0.013	0.000	0.000	0.000	0.000
60	D	69	ASP	-1	-0.765	-0.860	49.772	-12.418	-12.418	0.000	0.000	0.000	0.000
61	D	70	PRO	0	0.018	-0.002	51.982	0.091	0.091	0.000	0.000	0.000	0.000
62	D	71	SER	0	-0.092	-0.069	52.247	0.183	0.183	0.000	0.000	0.000	0.000
63	D	72	LYS	1	0.942	0.977	47.142	13.277	13.277	0.000	0.000	0.000	0.000
64	D	73	ALA	0	0.016	0.019	47.590	0.087	0.087	0.000	0.000	0.000	0.000
65	D	74	ILE	0	-0.055	-0.027	45.390	-0.256	-0.256	0.000	0.000	0.000	0.000
66	D	75	ILE	0	0.026	0.012	39.788	0.001	0.001	0.000	0.000	0.000	0.000
67	D	76	ARG	1	0.793	0.857	40.354	13.824	13.824	0.000	0.000	0.000	0.000
68	D	77	TYR	0	0.085	0.038	30.885	0.027	0.027	0.000	0.000	0.000	0.000
69	D	78	ARG	1	0.843	0.926	34.894	16.795	16.795	0.000	0.000	0.000	0.000
70	D	79	TYR	0	0.050	0.028	24.738	-0.126	-0.126	0.000	0.000	0.000	0.000
71	D	80	ASN	0	-0.096	-0.067	31.145	-0.073	-0.073	0.000	0.000	0.000	0.000
72	D	81	MET	0	-0.016	0.003	25.109	-0.690	-0.690	0.000	0.000	0.000	0.000
73	D	82	ALA	0	0.047	0.043	28.791	0.437	0.437	0.000	0.000	0.000	0.000
74	D	83	PRO	0	-0.032	-0.012	28.556	-0.666	-0.666	0.000	0.000	0.000	0.000
75	D	84	PHE	0	0.018	-0.004	28.075	-0.171	-0.171	0.000	0.000	0.000	0.000
76	D	85	SER	0	-0.048	-0.023	25.854	-0.650	-0.650	0.000	0.000	0.000	0.000
77	D	86	VAL	0	-0.024	-0.022	21.244	-1.096	-1.096	0.000	0.000	0.000	0.000
78	D	87	GLU	-1	-0.917	-0.960	17.210	-31.215	-31.215	0.000	0.000	0.000	0.000
79	D	88	GLU	-1	-0.910	-0.942	21.351	-23.316	-23.316	0.000	0.000	0.000	0.000
80	D	89	ARG	1	0.931	0.966	23.627	18.642	18.642	0.000	0.000	0.000	0.000
81	D	90	LYS	1	0.932	0.968	26.631	21.010	21.010	0.000	0.000	0.000	0.000
82	D	91	ARG	1	0.936	0.955	28.019	17.847	17.847	0.000	0.000	0.000	0.000
83	D	92	PRO	0	0.002	0.008	31.180	-0.288	-0.288	0.000	0.000	0.000	0.000
84	D	93	GLY	0	0.026	0.004	33.358	0.451	0.451	0.000	0.000	0.000	0.000
85	D	94	PRO	0	-0.003	0.002	32.357	-0.592	-0.592	0.000	0.000	0.000	0.000
86	D	95	ASP	-1	-0.745	-0.847	28.331	-20.873	-20.873	0.000	0.000	0.000	0.000
87	D	96	ARG	1	0.988	0.973	29.051	18.980	18.980	0.000	0.000	0.000	0.000
88	D	97	ARG	1	0.996	1.009	21.477	25.493	25.493	0.000	0.000	0.000	0.000
89	D	98	SER	0	-0.040	-0.049	27.643	-0.183	-0.183	0.000	0.000	0.000	0.000
90	D	99	ILE	0	-0.035	-0.005	29.666	0.352	0.352	0.000	0.000	0.000	0.000
91	D	100	GLU	-1	-0.863	-0.917	27.478	-22.076	-22.076	0.000	0.000	0.000	0.000
92	D	101	ILE	0	0.045	0.020	25.012	0.144	0.144	0.000	0.000	0.000	0.000
93	D	102	SER	0	-0.020	-0.015	29.390	0.277	0.277	0.000	0.000	0.000	0.000
94	D	103	LYS	1	0.863	0.949	32.986	18.002	18.002	0.000	0.000	0.000	0.000
95	D	104	VAL	0	0.043	0.025	28.691	0.371	0.371	0.000	0.000	0.000	0.000
96	D	105	SER	0	-0.026	-0.028	30.724	-0.149	-0.149	0.000	0.000	0.000	0.000
97	D	106	LYS	1	0.812	0.910	32.596	15.974	15.974	0.000	0.000	0.000	0.000
98	D	107	GLU	-1	-0.881	-0.957	34.385	-17.490	-17.490	0.000	0.000	0.000	0.000
99	D	108	ALA	0	0.001	0.009	32.371	0.276	0.276	0.000	0.000	0.000	0.000
100	D	109	PHE	0	0.025	-0.004	33.745	0.224	0.224	0.000	0.000	0.000	0.000
101	D	110	GLU	-1	-0.865	-0.920	37.343	-15.046	-15.046	0.000	0.000	0.000	0.000
102	D	111	ALA	0	0.017	0.024	37.353	0.479	0.479	0.000	0.000	0.000	0.000
103	D	112	VAL	0	-0.018	-0.014	36.794	0.275	0.275	0.000	0.000	0.000	0.000
104	D	113	ILE	0	0.034	0.015	40.046	0.267	0.267	0.000	0.000	0.000	0.000
105	D	114	MET	0	-0.031	-0.013	42.635	0.158	0.158	0.000	0.000	0.000	0.000
106	D	115	LYS	1	0.896	0.945	42.814	14.850	14.850	0.000	0.000	0.000	0.000
107	D	116	GLU	-1	-0.900	-0.965	47.395	-13.326	-13.326	0.000	0.000	0.000	0.000
108	D	117	LEU	0	-0.017	0.001	49.526	0.280	0.280	0.000	0.000	0.000	0.000
109	D	118	PHE	0	-0.003	-0.003	48.961	0.165	0.165	0.000	0.000	0.000	0.000
110	D	119	PRO	0	0.011	0.000	51.555	-0.109	-0.109	0.000	0.000	0.000	0.000
111	D	120	ARG	1	0.841	0.922	53.385	11.273	11.273	0.000	0.000	0.000	0.000
112	D	121	SER	0	-0.005	0.016	50.815	0.115	0.115	0.000	0.000	0.000	0.000
113	D	122	ALA	0	-0.065	-0.037	46.224	-0.164	-0.164	0.000	0.000	0.000	0.000
114	D	123	ILE	0	0.032	0.032	42.635	0.129	0.129	0.000	0.000	0.000	0.000
115	D	124	ASP	-1	-0.807	-0.855	42.072	-14.291	-14.291	0.000	0.000	0.000	0.000
116	D	125	ILE	0	0.029	0.013	36.319	-0.008	-0.008	0.000	0.000	0.000	0.000
117	D	126	PHE	0	-0.041	-0.029	36.636	-0.112	-0.112	0.000	0.000	0.000	0.000
118	D	127	VAL	0	-0.004	-0.004	30.752	-0.046	-0.046	0.000	0.000	0.000	0.000
119	D	128	GLU	-1	-0.783	-0.882	31.770	-17.755	-17.755	0.000	0.000	0.000	0.000
120	D	129	VAL	0	-0.027	-0.019	25.319	-0.232	-0.232	0.000	0.000	0.000	0.000
121	D	130	LEU	0	-0.016	-0.021	28.309	0.302	0.302	0.000	0.000	0.000	0.000
122	D	131	GLN	0	-0.063	-0.060	22.558	0.616	0.616	0.000	0.000	0.000	0.000
123	D	132	ALA	0	-0.023	-0.003	21.882	0.078	0.078	0.000	0.000	0.000	0.000
124	D	133	ASP	-1	-0.817	-0.906	16.161	-36.118	-36.118	0.000	0.000	0.000	0.000
125	D	134	ALA	0	0.059	0.032	15.296	1.456	1.456	0.000	0.000	0.000	0.000
126	D	135	GLY	0	0.069	0.038	17.350	0.664	0.664	0.000	0.000	0.000	0.000
127	D	136	SER	0	0.025	0.016	20.258	1.591	1.591	0.000	0.000	0.000	0.000
128	D	137	ARG	1	0.881	0.933	22.613	26.108	26.108	0.000	0.000	0.000	0.000
129	D	138	THR	0	0.022	0.009	22.953	0.579	0.579	0.000	0.000	0.000	0.000
130	D	139	ALA	0	0.019	0.003	24.023	0.850	0.850	0.000	0.000	0.000	0.000
131	D	140	CYS	0	-0.073	-0.034	25.858	0.973	0.973	0.000	0.000	0.000	0.000
132	D	141	LEU	0	0.037	0.024	28.009	0.818	0.818	0.000	0.000	0.000	0.000
133	D	142	ASN	0	0.007	-0.002	25.971	1.200	1.200	0.000	0.000	0.000	0.000
134	D	143	ALA	0	0.056	0.019	30.044	0.562	0.562	0.000	0.000	0.000	0.000
135	D	144	ALA	0	0.013	0.004	31.992	0.673	0.673	0.000	0.000	0.000	0.000
136	D	145	SER	0	0.011	0.001	33.654	0.583	0.583	0.000	0.000	0.000	0.000
137	D	146	VAL	0	-0.004	0.006	33.748	0.441	0.441	0.000	0.000	0.000	0.000
138	D	147	ALA	0	-0.003	-0.001	36.165	0.492	0.492	0.000	0.000	0.000	0.000
139	D	148	LEU	0	-0.016	-0.023	37.309	0.502	0.502	0.000	0.000	0.000	0.000
140	D	149	VAL	0	0.000	-0.002	39.059	0.392	0.392	0.000	0.000	0.000	0.000
141	D	150	ASP	-1	-0.759	-0.824	40.236	-14.867	-14.867	0.000	0.000	0.000	0.000
142	D	151	ALA	0	0.004	0.008	42.116	0.292	0.292	0.000	0.000	0.000	0.000
143	D	152	GLY	0	-0.004	0.020	44.237	0.334	0.334	0.000	0.000	0.000	0.000
144	D	153	VAL	0	-0.057	-0.034	42.756	0.300	0.300	0.000	0.000	0.000	0.000
145	D	154	PRO	0	0.019	0.003	44.255	-0.281	-0.281	0.000	0.000	0.000	0.000
146	D	155	MET	0	-0.014	-0.003	40.005	-0.309	-0.309	0.000	0.000	0.000	0.000
147	D	156	LYS	1	0.853	0.930	40.705	15.243	15.243	0.000	0.000	0.000	0.000
148	D	157	GLY	0	0.008	-0.001	38.787	0.009	0.009	0.000	0.000	0.000	0.000
149	D	158	MET	0	-0.008	0.017	34.775	0.191	0.191	0.000	0.000	0.000	0.000
150	D	159	ILE	0	-0.010	-0.010	31.454	-0.186	-0.186	0.000	0.000	0.000	0.000
151	D	160	THR	0	0.008	-0.009	27.791	0.096	0.096	0.000	0.000	0.000	0.000
152	D	161	SER	0	-0.071	-0.052	25.932	-0.300	-0.300	0.000	0.000	0.000	0.000
153	D	162	VAL	0	0.015	0.008	20.380	-0.168	-0.168	0.000	0.000	0.000	0.000
154	D	163	ALA	0	0.024	0.026	18.798	0.694	0.694	0.000	0.000	0.000	0.000
155	D	164	VAL	0	-0.053	-0.027	16.090	-0.540	-0.540	0.000	0.000	0.000	0.000
156	D	165	GLY	0	0.072	0.039	13.424	1.005	1.005	0.000	0.000	0.000	0.000
157	D	166	LYS	1	0.723	0.853	10.938	45.011	45.011	0.000	0.000	0.000	0.000
158	D	167	ALA	0	0.065	0.026	6.638	0.199	0.199	0.000	0.000	0.000	0.000
161	D	170	GLN	0	-0.006	0.002	7.314	5.801	5.801	0.000	0.000	0.000	0.000
162	D	171	LEU	0	-0.031	-0.015	9.018	0.113	0.113	0.000	0.000	0.000	0.000
163	D	172	VAL	0	0.000	-0.015	9.408	-0.646	-0.646	0.000	0.000	0.000	0.000
164	D	173	LEU	0	-0.014	-0.007	12.667	2.388	2.388	0.000	0.000	0.000	0.000
165	D	174	ASP	-1	-0.800	-0.887	15.088	-33.947	-33.947	0.000	0.000	0.000	0.000
166	D	175	PRO	0	-0.003	0.021	13.242	-1.016	-1.016	0.000	0.000	0.000	0.000
167	D	176	MET	0	-0.031	-0.010	9.820	3.197	3.197	0.000	0.000	0.000	0.000
168	D	177	LYS	1	0.936	0.962	12.307	32.647	32.647	0.000	0.000	0.000	0.000
169	D	178	GLU	-1	-0.882	-0.953	7.332	-48.422	-48.422	0.000	0.000	0.000	0.000
170	D	179	GLU	-1	-0.838	-0.925	8.172	-58.671	-58.671	0.000	0.000	0.000	0.000
171	D	180	ASP	-1	-0.972	-0.982	9.716	-35.914	-35.914	0.000	0.000	0.000	0.000
172	D	181	ASN	0	-0.035	-0.025	10.421	2.154	2.154	0.000	0.000	0.000	0.000
173	D	182	PHE	0	-0.083	-0.041	6.613	0.646	0.646	0.000	0.000	0.000	0.000
174	D	183	GLY	0	0.046	0.046	7.569	-5.804	-5.804	0.000	0.000	0.000	0.000
175	D	184	GLU	-1	-0.869	-0.949	8.041	-60.031	-60.031	0.000	0.000	0.000	0.000
176	D	185	ALA	0	-0.054	-0.039	11.519	3.912	3.912	0.000	0.000	0.000	0.000
177	D	186	ASP	-1	-0.809	-0.902	13.764	-35.606	-35.606	0.000	0.000	0.000	0.000
178	D	187	MET	0	-0.042	-0.012	16.433	1.475	1.475	0.000	0.000	0.000	0.000
179	D	188	PRO	0	-0.020	0.008	19.681	0.124	0.124	0.000	0.000	0.000	0.000
180	D	189	PHE	0	0.064	0.008	21.039	1.251	1.251	0.000	0.000	0.000	0.000
181	D	190	ALA	0	-0.007	-0.002	25.128	-0.114	-0.114	0.000	0.000	0.000	0.000
182	D	191	PHE	0	0.007	0.005	25.286	0.397	0.397	0.000	0.000	0.000	0.000
183	D	192	LEU	0	0.001	0.019	30.678	0.201	0.201	0.000	0.000	0.000	0.000
184	D	193	ILE	0	-0.022	-0.016	29.917	-0.142	-0.142	0.000	0.000	0.000	0.000
185	D	194	ARG	1	0.866	0.909	34.485	16.164	16.164	0.000	0.000	0.000	0.000
186	D	195	ASN	0	-0.037	-0.021	36.862	0.009	0.009	0.000	0.000	0.000	0.000
187	D	196	GLY	0	0.079	0.050	34.058	0.085	0.085	0.000	0.000	0.000	0.000
188	D	197	LYS	1	0.935	0.970	32.980	16.738	16.738	0.000	0.000	0.000	0.000
189	D	198	ILE	0	0.003	0.000	28.349	0.232	0.232	0.000	0.000	0.000	0.000
190	D	199	GLU	-1	-0.870	-0.912	32.274	-16.278	-16.278	0.000	0.000	0.000	0.000
191	D	200	SER	0	-0.040	-0.029	33.500	0.235	0.235	0.000	0.000	0.000	0.000
192	D	201	ILE	0	-0.018	-0.007	29.135	-0.346	-0.346	0.000	0.000	0.000	0.000
193	D	202	ALA	0	-0.023	-0.009	31.397	0.587	0.587	0.000	0.000	0.000	0.000
194	D	203	LEU	0	-0.025	-0.015	26.213	0.312	0.312	0.000	0.000	0.000	0.000
195	D	204	LEU	0	-0.016	-0.006	25.009	-0.420	-0.420	0.000	0.000	0.000	0.000
196	D	205	GLN	0	-0.029	-0.019	24.232	0.745	0.745	0.000	0.000	0.000	0.000
197	D	206	MET	0	-0.042	-0.031	18.244	-0.272	-0.272	0.000	0.000	0.000	0.000
198	D	207	ASP	-1	-0.864	-0.912	18.811	-26.783	-26.783	0.000	0.000	0.000	0.000
199	D	208	GLY	0	0.031	0.013	16.141	-2.011	-2.011	0.000	0.000	0.000	0.000
200	D	209	ARG	1	0.906	0.936	14.998	37.533	37.533	0.000	0.000	0.000	0.000
201	D	210	MET	0	0.000	0.012	15.219	-1.948	-1.948	0.000	0.000	0.000	0.000
202	D	211	THR	0	-0.012	-0.028	16.878	2.371	2.371	0.000	0.000	0.000	0.000
203	D	212	ARG	1	0.921	0.940	19.015	23.811	23.811	0.000	0.000	0.000	0.000
204	D	213	ASP	-1	-0.859	-0.940	19.624	-26.016	-26.016	0.000	0.000	0.000	0.000
205	D	214	GLU	-1	-0.728	-0.817	13.745	-39.617	-39.617	0.000	0.000	0.000	0.000
206	D	215	VAL	0	0.066	0.029	17.884	0.031	0.031	0.000	0.000	0.000	0.000
207	D	216	LYS	1	0.912	0.952	20.779	23.341	23.341	0.000	0.000	0.000	0.000
208	D	217	GLN	0	-0.003	0.003	16.367	-0.886	-0.886	0.000	0.000	0.000	0.000
209	D	218	ALA	0	0.058	0.029	17.967	-0.112	-0.112	0.000	0.000	0.000	0.000
210	D	219	ILE	0	-0.010	0.002	19.145	0.611	0.611	0.000	0.000	0.000	0.000
211	D	220	GLU	-1	-0.854	-0.914	21.249	-23.121	-23.121	0.000	0.000	0.000	0.000
212	D	221	LEU	0	-0.015	-0.009	14.946	0.507	0.507	0.000	0.000	0.000	0.000
213	D	222	ALA	0	0.025	0.011	19.669	0.216	0.216	0.000	0.000	0.000	0.000
214	D	223	LYS	1	0.804	0.888	22.004	23.849	23.849	0.000	0.000	0.000	0.000
215	D	224	LYS	1	0.882	0.940	19.134	30.713	30.713	0.000	0.000	0.000	0.000
216	D	225	GLY	0	0.041	0.015	22.052	0.439	0.439	0.000	0.000	0.000	0.000
217	D	226	ALA	0	-0.008	-0.005	22.728	0.712	0.712	0.000	0.000	0.000	0.000
218	D	227	LEU	0	0.016	0.000	26.199	0.766	0.766	0.000	0.000	0.000	0.000
219	D	228	GLN	0	-0.007	-0.006	21.974	0.060	0.060	0.000	0.000	0.000	0.000
220	D	229	ILE	0	0.006	0.000	23.271	0.401	0.401	0.000	0.000	0.000	0.000
221	D	230	TYR	0	0.007	0.012	27.246	0.909	0.909	0.000	0.000	0.000	0.000
222	D	231	GLU	-1	-0.867	-0.950	30.331	-17.974	-17.974	0.000	0.000	0.000	0.000
223	D	232	MET	0	-0.004	0.008	25.069	0.357	0.357	0.000	0.000	0.000	0.000
224	D	233	GLN	0	-0.047	-0.014	30.744	0.352	0.352	0.000	0.000	0.000	0.000
225	D	234	ARG	1	0.904	0.959	32.993	17.445	17.445	0.000	0.000	0.000	0.000
226	D	235	GLU	-1	-0.836	-0.897	33.617	-17.832	-17.832	0.000	0.000	0.000	0.000
227	D	236	ALA	0	0.002	-0.006	33.802	0.441	0.441	0.000	0.000	0.000	0.000
228	D	237	ILE	0	-0.027	-0.014	35.786	0.383	0.383	0.000	0.000	0.000	0.000
229	D	238	LEU	0	-0.008	-0.017	38.639	0.418	0.418	0.000	0.000	0.000	0.000
230	D	239	ARG	1	0.834	0.908	34.239	18.211	18.211	0.000	0.000	0.000	0.000
231	D	240	ARG	1	0.864	0.942	39.952	15.447	15.447	0.000	0.000	0.000	0.000
232	D	241	TYR	0	-0.016	-0.040	41.711	0.340	0.340	0.000	0.000	0.000	0.000
233	D	242	ILE	0	-0.018	0.009	42.501	0.202	0.202	0.000	0.000	0.000	0.000
234	D	243	GLU	-1	-0.922	-0.946	46.068	-12.909	-12.909	0.000	0.000	0.000	0.000
235	D	244	VAL	0	0.030	0.007	47.382	0.201	0.201	0.000	0.000	0.000	0.000
236	D	245	GLY	0	-0.039	-0.010	48.687	0.192	0.192	0.000	0.000	0.000	0.000
237	D	246	GLU	-1	-0.934	-0.979	49.690	-12.712	-12.712	0.000	0.000	0.000	0.000
238	D	247	GLU	-1	-0.965	-0.977	52.169	-11.636	-11.636	0.000	0.000	0.000	0.000
239	D	248	MET	0	-0.079	-0.046	52.994	0.196	0.196	0.000	0.000	0.000	0.000
240	D	249	ASP	-1	-0.977	-0.984	53.320	-11.675	-11.675	0.000	0.000	0.000	0.000
241	D	250	GLU	-1	-0.976	-0.978	55.374	-10.718	-10.718	0.000	0.000	0.000	0.000
242	D	251	ILE	0	-0.115	-0.059	57.472	0.257	0.257	0.000	0.000	0.000	0.000
243	D	252	THR	-1	-1.029	-1.006	57.453	-10.501	-10.501	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:10:LYS)