FMO DATABASE

FMODB ID: 977Q2

Calculation Name: 4B2F-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 4B2F

Chain ID: A

ChEMBL ID:

UniProt ID: O50962

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2431527.416987
FMO2-HF: Nuclear repulsion	2348560.831606
FMO2-HF: Total energy	-82966.585381
FMO2-MP2: Total energy	-83209.647932

3D Structure

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:84:ALA)

Summations of interaction energy for fragment #1(A:84:ALA)

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.
-34.663	-28.248	5.82	-5.691	-6.54	-0.055

Interaction energy analysis for fragmet #1(A:84:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.912

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	86	GLY	0	0.109	0.053	3.896	3.748	4.813	-0.002	-0.437	-0.626	-0.001
4	A	87	GLU	-1	-0.879	-0.933	2.353	-44.669	-43.147	0.538	-0.753	-1.305	-0.005
5	A	88	ASN	0	-0.034	-0.010	3.308	-6.411	-4.339	0.105	-1.128	-1.049	-0.008
6	A	89	GLU	-1	-0.865	-0.931	5.391	-24.349	-24.217	-0.001	-0.007	-0.123	0.000
130	A	213	ARG	1	0.929	0.962	4.127	22.136	22.372	-0.001	-0.054	-0.181	0.000
131	A	214	THR	0	0.034	-0.018	2.053	-16.624	-15.353	5.182	-3.227	-3.225	-0.041
132	A	215	LYS	1	0.778	0.883	4.445	30.029	30.146	-0.001	-0.085	-0.031	0.000
7	A	90	LYS	1	0.817	0.891	6.782	44.328	44.328	0.000	0.000	0.000	0.000
8	A	91	LEU	0	-0.068	-0.027	5.889	3.353	3.353	0.000	0.000	0.000	0.000
9	A	92	ILE	0	0.060	0.026	9.304	3.155	3.155	0.000	0.000	0.000	0.000
10	A	93	ASN	0	-0.001	-0.011	11.365	3.170	3.170	0.000	0.000	0.000	0.000
11	A	94	LYS	1	0.878	0.962	11.467	25.077	25.077	0.000	0.000	0.000	0.000
12	A	95	ILE	0	0.011	0.005	13.910	1.316	1.316	0.000	0.000	0.000	0.000
13	A	96	GLY	0	0.031	0.024	15.454	1.067	1.067	0.000	0.000	0.000	0.000
14	A	97	PRO	0	0.011	-0.008	16.969	0.975	0.975	0.000	0.000	0.000	0.000
15	A	98	ASN	0	0.002	0.009	19.625	1.428	1.428	0.000	0.000	0.000	0.000
16	A	99	ILE	0	0.007	0.006	17.299	0.747	0.747	0.000	0.000	0.000	0.000
17	A	100	GLU	-1	-0.894	-0.930	21.288	-13.415	-13.415	0.000	0.000	0.000	0.000
18	A	101	MET	0	0.013	0.010	23.152	0.730	0.730	0.000	0.000	0.000	0.000
19	A	102	PHE	0	0.009	-0.006	22.791	0.594	0.594	0.000	0.000	0.000	0.000
20	A	103	ALA	0	0.040	0.024	24.665	0.490	0.490	0.000	0.000	0.000	0.000
21	A	104	GLN	0	-0.028	-0.014	26.571	0.701	0.701	0.000	0.000	0.000	0.000
22	A	105	THR	0	-0.032	-0.014	28.802	0.466	0.466	0.000	0.000	0.000	0.000
23	A	106	ILE	0	0.025	0.014	27.015	0.385	0.385	0.000	0.000	0.000	0.000
24	A	107	ASN	0	0.009	0.004	30.608	0.525	0.525	0.000	0.000	0.000	0.000
25	A	108	THR	0	-0.040	-0.037	32.424	0.395	0.395	0.000	0.000	0.000	0.000
26	A	109	ASP	-1	-0.752	-0.855	34.403	-8.830	-8.830	0.000	0.000	0.000	0.000
27	A	110	ILE	0	-0.088	-0.037	32.450	0.254	0.254	0.000	0.000	0.000	0.000
28	A	111	GLN	0	-0.047	-0.022	35.371	0.427	0.427	0.000	0.000	0.000	0.000
29	A	112	LYS	1	0.799	0.919	37.584	8.724	8.724	0.000	0.000	0.000	0.000
30	A	113	ILE	0	-0.016	-0.005	41.040	0.033	0.033	0.000	0.000	0.000	0.000
31	A	114	GLU	-1	-0.774	-0.833	44.061	-7.250	-7.250	0.000	0.000	0.000	0.000
32	A	115	PRO	0	0.005	0.014	45.420	0.146	0.146	0.000	0.000	0.000	0.000
33	A	116	ASN	0	0.019	-0.015	48.850	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	117	ASP	-1	-0.868	-0.927	50.344	-6.384	-6.384	0.000	0.000	0.000	0.000
35	A	118	GLN	0	-0.060	-0.034	47.178	0.038	0.038	0.000	0.000	0.000	0.000
36	A	119	PHE	0	0.013	0.006	43.488	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	120	GLY	0	0.023	0.011	47.844	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	121	ILE	0	-0.002	-0.006	44.038	0.087	0.087	0.000	0.000	0.000	0.000
39	A	122	ASN	0	0.008	0.012	48.229	0.060	0.060	0.000	0.000	0.000	0.000
40	A	123	LYS	1	0.913	0.922	51.183	5.773	5.773	0.000	0.000	0.000	0.000
41	A	124	THR	0	-0.109	-0.062	53.909	0.122	0.122	0.000	0.000	0.000	0.000
42	A	125	LEU	0	-0.026	-0.002	52.639	0.083	0.083	0.000	0.000	0.000	0.000
43	A	126	PHE	0	-0.019	0.001	48.657	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	127	THR	0	-0.030	-0.022	52.446	0.029	0.029	0.000	0.000	0.000	0.000
45	A	128	GLU	-1	-0.835	-0.909	52.657	-5.982	-5.982	0.000	0.000	0.000	0.000
46	A	129	LYS	1	0.851	0.908	52.393	6.099	6.099	0.000	0.000	0.000	0.000
47	A	130	LYS	1	0.834	0.922	52.315	5.788	5.788	0.000	0.000	0.000	0.000
48	A	131	ASP	-1	-0.718	-0.874	45.811	-7.120	-7.120	0.000	0.000	0.000	0.000
49	A	132	ASN	0	-0.011	-0.003	45.241	0.124	0.124	0.000	0.000	0.000	0.000
50	A	133	ASN	0	-0.007	-0.006	41.625	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	134	ILE	0	0.017	0.024	44.034	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	135	ASP	-1	-0.831	-0.917	46.958	-6.359	-6.359	0.000	0.000	0.000	0.000
53	A	136	PHE	0	-0.072	-0.046	41.934	0.024	0.024	0.000	0.000	0.000	0.000
54	A	137	MET	0	0.012	0.033	41.829	-0.114	-0.114	0.000	0.000	0.000	0.000
55	A	138	LEU	0	-0.041	-0.013	44.479	0.050	0.050	0.000	0.000	0.000	0.000
56	A	139	LYS	1	0.857	0.933	46.125	6.597	6.597	0.000	0.000	0.000	0.000
57	A	140	ASP	-1	-0.827	-0.917	40.518	-7.913	-7.913	0.000	0.000	0.000	0.000
58	A	141	ASN	0	0.047	0.015	42.420	-0.150	-0.150	0.000	0.000	0.000	0.000
59	A	142	ARG	1	0.859	0.936	34.006	8.823	8.823	0.000	0.000	0.000	0.000
60	A	143	LEU	0	-0.036	-0.011	37.041	-0.238	-0.238	0.000	0.000	0.000	0.000
61	A	144	ARG	1	0.828	0.881	38.758	6.931	6.931	0.000	0.000	0.000	0.000
62	A	145	ARG	1	0.803	0.863	32.799	9.337	9.337	0.000	0.000	0.000	0.000
63	A	146	LEU	0	-0.032	-0.010	32.630	-0.184	-0.184	0.000	0.000	0.000	0.000
64	A	147	PHE	0	0.009	0.001	35.303	-0.183	-0.183	0.000	0.000	0.000	0.000
65	A	148	TYR	0	-0.032	-0.029	37.468	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	149	SER	0	0.023	-0.027	33.108	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	150	SER	0	-0.077	-0.029	32.780	-0.270	-0.270	0.000	0.000	0.000	0.000
68	A	151	LEU	0	-0.013	-0.010	33.564	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	152	ASN	0	-0.025	-0.018	31.827	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	153	TYR	0	0.013	0.003	34.440	0.144	0.144	0.000	0.000	0.000	0.000
71	A	154	ASP	-1	-0.831	-0.905	37.809	-7.708	-7.708	0.000	0.000	0.000	0.000
72	A	155	GLU	-1	-0.846	-0.947	39.764	-7.282	-7.282	0.000	0.000	0.000	0.000
73	A	156	ASN	0	-0.060	-0.033	43.146	0.308	0.308	0.000	0.000	0.000	0.000
74	A	157	LYS	1	0.829	0.904	37.133	8.633	8.633	0.000	0.000	0.000	0.000
75	A	158	ILE	0	-0.010	0.011	39.570	0.068	0.068	0.000	0.000	0.000	0.000
76	A	159	LYS	1	0.924	0.974	43.138	6.916	6.916	0.000	0.000	0.000	0.000
77	A	160	LYS	1	0.806	0.900	45.550	6.822	6.822	0.000	0.000	0.000	0.000
78	A	161	LEU	0	0.050	0.019	41.442	0.122	0.122	0.000	0.000	0.000	0.000
79	A	162	ALA	0	0.017	0.016	45.441	0.093	0.093	0.000	0.000	0.000	0.000
80	A	163	THR	0	-0.046	-0.042	47.605	0.149	0.149	0.000	0.000	0.000	0.000
81	A	164	ILE	0	-0.011	0.014	46.809	0.134	0.134	0.000	0.000	0.000	0.000
82	A	165	LEU	0	0.018	-0.002	44.243	0.094	0.094	0.000	0.000	0.000	0.000
83	A	166	ALA	0	0.007	0.013	48.890	0.077	0.077	0.000	0.000	0.000	0.000
84	A	167	GLN	0	-0.049	-0.033	52.180	0.207	0.207	0.000	0.000	0.000	0.000
85	A	168	THR	0	-0.080	-0.033	49.326	0.067	0.067	0.000	0.000	0.000	0.000
86	A	169	SER	0	-0.010	-0.010	52.730	0.113	0.113	0.000	0.000	0.000	0.000
87	A	170	SER	0	0.009	-0.027	53.739	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	171	SER	0	-0.032	-0.029	55.861	0.055	0.055	0.000	0.000	0.000	0.000
89	A	172	ASN	0	0.009	-0.008	53.956	0.063	0.063	0.000	0.000	0.000	0.000
90	A	173	ASP	-1	-0.776	-0.886	54.259	-5.821	-5.821	0.000	0.000	0.000	0.000
91	A	174	TYR	0	0.058	0.040	45.817	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	175	HIS	0	0.037	0.049	49.382	-0.142	-0.142	0.000	0.000	0.000	0.000
93	A	176	TYR	0	0.019	0.007	49.087	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	177	THR	0	0.024	0.013	45.515	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	178	LEU	0	-0.025	0.009	44.042	-0.183	-0.183	0.000	0.000	0.000	0.000
96	A	179	ILE	0	0.009	-0.001	44.203	-0.175	-0.175	0.000	0.000	0.000	0.000
97	A	180	GLY	0	-0.004	0.002	43.971	-0.159	-0.159	0.000	0.000	0.000	0.000
98	A	181	LEU	0	0.006	0.003	38.741	-0.184	-0.184	0.000	0.000	0.000	0.000
99	A	182	ILE	0	0.026	0.023	39.538	-0.296	-0.296	0.000	0.000	0.000	0.000
100	A	183	PHE	0	-0.008	-0.026	39.317	-0.192	-0.192	0.000	0.000	0.000	0.000
101	A	184	TRP	0	0.044	0.009	35.810	-0.215	-0.215	0.000	0.000	0.000	0.000
102	A	185	THR	0	-0.040	-0.034	34.662	-0.341	-0.341	0.000	0.000	0.000	0.000
103	A	186	GLY	0	0.063	0.025	34.258	-0.307	-0.307	0.000	0.000	0.000	0.000
104	A	187	PHE	0	-0.018	-0.023	34.126	-0.277	-0.277	0.000	0.000	0.000	0.000
105	A	188	LYS	1	0.832	0.907	32.686	9.125	9.125	0.000	0.000	0.000	0.000
106	A	189	ILE	0	0.025	0.024	28.947	-0.384	-0.384	0.000	0.000	0.000	0.000
107	A	190	GLN	0	-0.031	-0.015	29.065	-0.497	-0.497	0.000	0.000	0.000	0.000
108	A	191	GLU	-1	-0.769	-0.869	29.494	-9.861	-9.861	0.000	0.000	0.000	0.000
109	A	192	ALA	0	0.034	0.021	26.520	-0.314	-0.314	0.000	0.000	0.000	0.000
110	A	193	PHE	0	-0.021	-0.010	24.029	-0.596	-0.596	0.000	0.000	0.000	0.000
111	A	194	GLU	-1	-0.728	-0.834	24.828	-10.636	-10.636	0.000	0.000	0.000	0.000
112	A	195	SER	0	-0.024	-0.016	25.374	-0.181	-0.181	0.000	0.000	0.000	0.000
113	A	196	ALA	0	0.021	0.004	20.854	-0.471	-0.471	0.000	0.000	0.000	0.000
114	A	197	VAL	0	-0.047	-0.027	20.582	-0.798	-0.798	0.000	0.000	0.000	0.000
115	A	198	ASN	0	-0.048	-0.029	21.853	-0.343	-0.343	0.000	0.000	0.000	0.000
116	A	199	ILE	0	0.023	0.035	18.346	-0.124	-0.124	0.000	0.000	0.000	0.000
117	A	200	LEU	0	-0.007	0.014	15.051	-0.905	-0.905	0.000	0.000	0.000	0.000
118	A	201	THR	0	0.048	0.018	17.891	-0.358	-0.358	0.000	0.000	0.000	0.000
119	A	202	LYS	1	0.903	0.925	16.931	13.470	13.470	0.000	0.000	0.000	0.000
120	A	203	ASP	-1	-0.830	-0.907	15.911	-17.506	-17.506	0.000	0.000	0.000	0.000
121	A	204	GLU	-1	-0.778	-0.873	14.797	-20.046	-20.046	0.000	0.000	0.000	0.000
122	A	205	GLN	0	-0.060	-0.041	12.636	-2.423	-2.423	0.000	0.000	0.000	0.000
123	A	206	LYS	1	0.852	0.922	11.097	15.417	15.417	0.000	0.000	0.000	0.000
124	A	207	ARG	1	0.742	0.837	10.753	17.490	17.490	0.000	0.000	0.000	0.000
125	A	208	LEU	0	0.013	-0.002	9.101	-2.590	-2.590	0.000	0.000	0.000	0.000
126	A	209	ILE	0	-0.032	-0.023	6.770	-5.899	-5.899	0.000	0.000	0.000	0.000
127	A	210	PHE	0	-0.034	-0.025	5.618	-7.577	-7.577	0.000	0.000	0.000	0.000
128	A	211	ASN	0	0.002	0.006	6.092	-3.110	-3.110	0.000	0.000	0.000	0.000
129	A	212	PHE	0	0.027	0.033	6.253	0.806	0.806	0.000	0.000	0.000	0.000
133	A	216	THR	0	0.057	0.031	7.893	1.730	1.730	0.000	0.000	0.000	0.000
134	A	217	VAL	0	0.023	0.026	6.106	2.056	2.056	0.000	0.000	0.000	0.000
135	A	218	LYS	1	0.929	0.978	8.058	29.380	29.380	0.000	0.000	0.000	0.000
136	A	219	GLU	-1	-0.815	-0.890	9.621	-21.836	-21.836	0.000	0.000	0.000	0.000
137	A	220	ILE	0	0.052	0.037	11.593	1.807	1.807	0.000	0.000	0.000	0.000
138	A	221	GLN	0	-0.048	-0.042	11.534	-0.194	-0.194	0.000	0.000	0.000	0.000
139	A	222	GLU	-1	-0.910	-0.980	13.050	-20.355	-20.355	0.000	0.000	0.000	0.000
140	A	223	ASN	0	-0.060	-0.037	15.349	2.304	2.304	0.000	0.000	0.000	0.000
141	A	224	PHE	0	0.054	0.024	16.797	1.073	1.073	0.000	0.000	0.000	0.000
142	A	225	GLU	-1	-0.854	-0.934	15.983	-18.495	-18.495	0.000	0.000	0.000	0.000
143	A	226	LYS	1	0.916	0.965	17.730	17.731	17.731	0.000	0.000	0.000	0.000
144	A	227	LEU	0	0.016	0.022	21.195	0.746	0.746	0.000	0.000	0.000	0.000
145	A	228	MET	0	-0.028	-0.010	21.249	0.439	0.439	0.000	0.000	0.000	0.000
146	A	229	GLN	0	-0.013	0.003	23.695	0.934	0.934	0.000	0.000	0.000	0.000
147	A	230	GLU	-1	-0.882	-0.939	25.449	-10.981	-10.981	0.000	0.000	0.000	0.000
148	A	231	ARG	1	0.839	0.899	27.022	11.301	11.301	0.000	0.000	0.000	0.000
149	A	232	ASN	0	-0.035	-0.028	26.782	0.820	0.820	0.000	0.000	0.000	0.000
150	A	233	SER	0	0.010	-0.002	28.929	0.405	0.405	0.000	0.000	0.000	0.000
151	A	234	TRP	0	0.025	0.014	31.356	0.400	0.400	0.000	0.000	0.000	0.000
152	A	235	ILE	0	-0.055	-0.022	31.424	0.296	0.296	0.000	0.000	0.000	0.000
153	A	236	LYS	1	0.862	0.927	31.131	10.238	10.238	0.000	0.000	0.000	0.000
154	A	237	ILE	0	0.032	0.039	34.711	0.264	0.264	0.000	0.000	0.000	0.000
155	A	238	VAL	0	-0.013	-0.001	37.499	0.314	0.314	0.000	0.000	0.000	0.000
156	A	239	ASP	-1	-0.837	-0.906	37.008	-8.325	-8.325	0.000	0.000	0.000	0.000
157	A	240	ASN	0	-0.019	-0.010	37.776	0.293	0.293	0.000	0.000	0.000	0.000
158	A	241	ILE	0	0.006	0.010	41.164	0.252	0.252	0.000	0.000	0.000	0.000
159	A	242	ILE	0	-0.039	-0.023	42.226	0.247	0.247	0.000	0.000	0.000	0.000
160	A	243	GLY	0	0.043	0.025	43.834	0.191	0.191	0.000	0.000	0.000	0.000
161	A	244	GLU	-1	-0.783	-0.862	45.062	-6.856	-6.856	0.000	0.000	0.000	0.000
162	A	245	TYR	0	0.008	0.016	47.501	0.197	0.197	0.000	0.000	0.000	0.000
163	A	246	ASP	-1	-0.823	-0.911	47.996	-6.468	-6.468	0.000	0.000	0.000	0.000
164	A	247	LYS	1	0.837	0.914	45.340	7.160	7.160	0.000	0.000	0.000	0.000
165	A	248	ASN	0	-0.025	-0.006	50.833	0.113	0.113	0.000	0.000	0.000	0.000
166	A	249	THR	0	0.023	-0.014	48.759	0.149	0.149	0.000	0.000	0.000	0.000
167	A	250	GLY	0	0.010	-0.004	51.923	0.003	0.003	0.000	0.000	0.000	0.000
168	A	251	GLY	0	-0.017	-0.005	54.734	0.106	0.106	0.000	0.000	0.000	0.000
169	A	252	CYS	0	-0.057	-0.007	50.975	0.075	0.075	0.000	0.000	0.000	0.000
170	A	253	LYS	1	0.876	0.935	53.070	6.021	6.021	0.000	0.000	0.000	0.000
171	A	254	ALA	0	-0.047	-0.013	55.850	0.065	0.065	0.000	0.000	0.000	0.000
172	A	255	ASP	-1	-0.851	-0.918	57.572	-5.456	-5.456	0.000	0.000	0.000	0.000
173	A	256	GLY	0	0.113	0.045	55.052	-0.110	-0.110	0.000	0.000	0.000	0.000
174	A	257	LYS	1	0.849	0.916	54.246	5.396	5.396	0.000	0.000	0.000	0.000
175	A	258	ILE	0	-0.017	0.002	54.003	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	259	LEU	0	-0.032	-0.011	50.029	-0.139	-0.139	0.000	0.000	0.000	0.000
177	A	260	GLY	0	0.015	0.007	49.936	-0.155	-0.155	0.000	0.000	0.000	0.000
178	A	261	GLU	-1	-0.803	-0.868	49.113	-6.476	-6.476	0.000	0.000	0.000	0.000
179	A	262	VAL	0	-0.035	-0.016	48.109	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	263	ILE	0	-0.011	-0.006	44.420	-0.168	-0.168	0.000	0.000	0.000	0.000
181	A	264	ARG	1	0.810	0.864	44.503	6.437	6.437	0.000	0.000	0.000	0.000
182	A	265	VAL	0	-0.054	-0.039	44.509	-0.156	-0.156	0.000	0.000	0.000	0.000
183	A	266	GLY	0	-0.037	-0.002	43.976	-0.083	-0.083	0.000	0.000	0.000	0.000
184	A	267	TYR	0	-0.023	-0.044	39.528	-0.178	-0.178	0.000	0.000	0.000	0.000
185	A	268	GLU	-1	-0.969	-0.976	39.756	-7.884	-7.884	0.000	0.000	0.000	0.000
186	A	269	HIS	0	0.019	0.007	36.524	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	270	GLU	-1	-0.944	-0.980	35.676	-8.968	-8.968	0.000	0.000	0.000	0.000
188	A	271	LEU	0	-0.087	-0.034	35.001	-0.289	-0.289	0.000	0.000	0.000	0.000
189	A	272	ASP	-1	-0.768	-0.878	32.762	-9.770	-9.770	0.000	0.000	0.000	0.000
190	A	273	SER	0	0.002	0.000	31.652	-0.323	-0.323	0.000	0.000	0.000	0.000
191	A	274	ASN	0	-0.021	-0.003	30.448	-0.277	-0.277	0.000	0.000	0.000	0.000
192	A	275	LYS	1	0.900	0.941	27.570	9.738	9.738	0.000	0.000	0.000	0.000
193	A	276	SER	0	0.036	0.006	26.060	-0.550	-0.550	0.000	0.000	0.000	0.000
194	A	277	MET	0	0.007	0.014	25.692	-0.415	-0.415	0.000	0.000	0.000	0.000
195	A	278	GLN	0	-0.030	-0.016	25.082	-0.193	-0.193	0.000	0.000	0.000	0.000
196	A	279	ILE	0	-0.027	-0.013	20.739	-0.629	-0.629	0.000	0.000	0.000	0.000
197	A	280	LEU	0	-0.008	0.009	20.935	-0.782	-0.782	0.000	0.000	0.000	0.000
198	A	281	ASN	0	0.039	0.021	21.212	-0.515	-0.515	0.000	0.000	0.000	0.000
199	A	282	ASN	0	-0.061	-0.028	18.591	-0.277	-0.277	0.000	0.000	0.000	0.000
200	A	283	ILE	0	-0.058	-0.029	16.817	-1.265	-1.265	0.000	0.000	0.000	0.000
201	A	284	GLU	-1	-0.916	-0.969	17.005	-13.900	-13.900	0.000	0.000	0.000	0.000
202	A	285	THR	0	-0.023	-0.025	18.554	-0.586	-0.586	0.000	0.000	0.000	0.000
203	A	286	PRO	0	-0.119	-0.056	13.539	-0.331	-0.331	0.000	0.000	0.000	0.000
204	A	287	LEU	-1	-0.853	-0.887	13.500	-18.903	-18.903	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:84:ALA)