FMO DATABASE

FMODB ID: YR2Z2

Calculation Name: 6EPC-E-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 6EPC

Chain ID: E

ChEMBL ID:

UniProt ID: P62193

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2754573.868978
FMO2-HF: Nuclear repulsion	2664467.911118
FMO2-HF: Total energy	-90105.95786
FMO2-MP2: Total energy	-90365.162478

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:9:ASP)

Summations of interaction energy for fragment #1(A:9:ASP)

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.
23.013	26.341	0.202	-1.537	-1.993	0

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.040

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].
3	A	11	GLY	0	0.144	0.087	3.372	10.708	13.952	0.203	-1.536	-1.912
4	A	12	VAL	0	0.015	-0.002	5.658	-1.227	-1.143	-0.001	-0.001	-0.081
5	A	13	ASN	0	0.028	0.000	8.136	-1.490	-1.490	0.000	0.000	0.000
6	A	14	THR	0	-0.077	-0.022	8.191	-0.902	-0.902	0.000	0.000	0.000
7	A	15	PHE	0	0.031	0.014	10.071	0.520	0.520	0.000	0.000	0.000
8	A	16	SER	0	0.009	-0.003	10.931	-0.174	-0.174	0.000	0.000	0.000
9	A	17	PRO	0	-0.059	-0.057	11.274	-0.375	-0.375	0.000	0.000	0.000
10	A	18	GLU	-1	-0.825	-0.865	14.217	1.518	1.518	0.000	0.000	0.000
11	A	19	GLY	0	0.006	0.017	16.267	-0.079	-0.079	0.000	0.000	0.000
12	A	20	ARG	1	0.843	0.910	16.279	-1.240	-1.240	0.000	0.000	0.000
13	A	21	LEU	0	0.065	0.032	13.787	0.059	0.059	0.000	0.000	0.000
14	A	22	PHE	0	0.032	0.018	8.573	0.024	0.024	0.000	0.000	0.000
15	A	23	GLN	0	0.051	0.006	11.376	-0.163	-0.163	0.000	0.000	0.000
16	A	24	VAL	0	0.014	0.016	13.268	-0.200	-0.200	0.000	0.000	0.000
17	A	25	GLU	0	-0.070	-0.065	15.018	-0.231	-0.231	0.000	0.000	0.000
18	A	26	TYR	0	-0.011	-0.012	8.759	-0.422	-0.422	0.000	0.000	0.000
19	A	27	ALA	0	0.009	0.016	15.602	-0.154	-0.154	0.000	0.000	0.000
20	A	28	ILE	0	0.007	0.004	18.392	-0.161	-0.161	0.000	0.000	0.000
21	A	29	GLU	-1	-0.834	-0.906	18.465	1.497	1.497	0.000	0.000	0.000
22	A	30	GLY	0	0.003	0.004	19.106	-0.075	-0.075	0.000	0.000	0.000
23	A	31	HIS	0	0.017	0.035	20.073	-0.166	-0.166	0.000	0.000	0.000
24	A	32	LYS	1	0.809	0.881	23.165	-1.608	-1.608	0.000	0.000	0.000
25	A	33	LEU	0	-0.032	-0.006	21.118	-0.079	-0.079	0.000	0.000	0.000
26	A	34	GLY	0	-0.039	-0.006	25.029	-0.065	-0.065	0.000	0.000	0.000
27	A	35	SER	0	-0.023	-0.007	27.411	-0.041	-0.041	0.000	0.000	0.000
28	A	36	THR	0	-0.002	-0.036	30.347	0.048	0.048	0.000	0.000	0.000
29	A	37	ALA	0	-0.035	-0.007	33.020	-0.014	-0.014	0.000	0.000	0.000
30	A	38	ILE	0	0.002	0.000	34.665	0.004	0.004	0.000	0.000	0.000
31	A	39	GLY	0	0.031	0.017	37.755	-0.013	-0.013	0.000	0.000	0.000
32	A	40	ILE	0	-0.026	-0.011	39.695	-0.006	-0.006	0.000	0.000	0.000
33	A	41	GLN	0	-0.044	-0.013	43.057	-0.025	-0.025	0.000	0.000	0.000
34	A	42	THR	0	0.027	0.008	44.947	-0.016	-0.016	0.000	0.000	0.000
35	A	43	SER	0	0.020	-0.011	48.699	0.002	0.002	0.000	0.000	0.000
36	A	44	GLU	-1	-0.843	-0.922	51.334	0.314	0.314	0.000	0.000	0.000
37	A	45	GLY	0	0.001	-0.007	49.061	-0.004	-0.004	0.000	0.000	0.000
38	A	46	VAL	0	-0.061	-0.005	42.332	0.002	0.002	0.000	0.000	0.000
39	A	47	CYS	0	0.003	0.019	43.557	-0.002	-0.002	0.000	0.000	0.000
40	A	48	LEU	0	-0.014	-0.007	38.507	0.023	0.023	0.000	0.000	0.000
41	A	49	ALA	0	0.018	0.004	39.981	-0.019	-0.019	0.000	0.000	0.000
42	A	50	VAL	0	0.001	0.000	35.053	0.035	0.035	0.000	0.000	0.000
43	A	51	GLU	-1	-0.792	-0.873	33.635	0.883	0.883	0.000	0.000	0.000
44	A	52	LYS	1	0.863	0.922	35.498	-0.582	-0.582	0.000	0.000	0.000
45	A	53	ARG	1	0.791	0.872	29.408	-1.008	-1.008	0.000	0.000	0.000
46	A	54	ILE	0	-0.026	-0.007	34.334	0.024	0.024	0.000	0.000	0.000
47	A	55	THR	0	0.033	0.012	34.484	-0.013	-0.013	0.000	0.000	0.000
48	A	56	SER	0	-0.005	-0.022	37.143	-0.041	-0.041	0.000	0.000	0.000
49	A	57	PRO	0	-0.010	-0.013	40.936	0.013	0.013	0.000	0.000	0.000
50	A	58	LEU	0	-0.028	-0.011	43.529	-0.018	-0.018	0.000	0.000	0.000
51	A	59	MET	0	-0.016	0.017	35.830	0.004	0.004	0.000	0.000	0.000
52	A	60	GLU	-1	-0.869	-0.933	41.248	0.520	0.520	0.000	0.000	0.000
53	A	61	PRO	0	-0.047	-0.033	41.684	0.022	0.022	0.000	0.000	0.000
54	A	62	SER	0	-0.048	-0.029	43.278	0.008	0.008	0.000	0.000	0.000
55	A	63	SER	0	0.013	-0.008	40.806	-0.018	-0.018	0.000	0.000	0.000
56	A	64	ILE	0	-0.064	-0.012	36.692	0.035	0.035	0.000	0.000	0.000
57	A	65	GLU	-1	-0.903	-0.941	36.500	0.683	0.683	0.000	0.000	0.000
58	A	66	LYS	1	0.790	0.865	31.491	-0.921	-0.921	0.000	0.000	0.000
59	A	67	ILE	0	-0.073	-0.025	35.127	0.031	0.031	0.000	0.000	0.000
60	A	68	VAL	0	-0.005	-0.005	35.386	-0.018	-0.018	0.000	0.000	0.000
61	A	69	GLU	-1	-0.913	-0.949	38.339	0.510	0.510	0.000	0.000	0.000
62	A	70	ILE	0	-0.098	-0.047	35.073	0.038	0.038	0.000	0.000	0.000
63	A	71	ASP	-1	-0.742	-0.872	38.777	0.515	0.515	0.000	0.000	0.000
64	A	72	ALA	0	0.017	0.002	42.169	0.005	0.005	0.000	0.000	0.000
65	A	73	HIS	0	0.035	0.014	44.642	-0.009	-0.009	0.000	0.000	0.000
66	A	74	ILE	0	-0.038	-0.021	39.237	-0.001	-0.001	0.000	0.000	0.000
67	A	75	GLY	0	0.061	0.035	40.309	0.011	0.011	0.000	0.000	0.000
68	A	76	CYS	0	-0.057	-0.029	34.065	0.026	0.026	0.000	0.000	0.000
69	A	77	ALA	0	0.021	0.023	35.481	0.002	0.002	0.000	0.000	0.000
70	A	78	MET	0	-0.016	-0.003	29.633	0.036	0.036	0.000	0.000	0.000
71	A	79	SER	0	-0.006	-0.022	29.108	-0.032	-0.032	0.000	0.000	0.000
72	A	80	GLY	0	0.017	0.015	25.814	0.067	0.067	0.000	0.000	0.000
73	A	81	LEU	0	-0.019	-0.023	19.595	-0.018	-0.018	0.000	0.000	0.000
74	A	82	ILE	0	-0.007	-0.014	24.153	-0.040	-0.040	0.000	0.000	0.000
75	A	83	ALA	0	0.002	0.001	23.765	-0.084	-0.084	0.000	0.000	0.000
76	A	84	ASP	-1	-0.802	-0.895	20.915	2.146	2.146	0.000	0.000	0.000
77	A	85	ALA	0	0.042	0.011	23.929	-0.070	-0.070	0.000	0.000	0.000
78	A	86	LYS	1	0.874	0.955	27.256	-1.086	-1.086	0.000	0.000	0.000
79	A	87	THR	0	0.039	0.009	25.262	-0.091	-0.091	0.000	0.000	0.000
80	A	88	LEU	0	-0.016	0.010	25.791	-0.053	-0.053	0.000	0.000	0.000
81	A	89	ILE	0	0.012	-0.010	27.985	-0.067	-0.067	0.000	0.000	0.000
82	A	90	ASP	-1	-0.902	-0.937	31.138	0.761	0.761	0.000	0.000	0.000
83	A	91	LYS	1	0.928	0.973	26.264	-1.112	-1.112	0.000	0.000	0.000
84	A	92	ALA	0	0.068	0.032	31.424	-0.055	-0.055	0.000	0.000	0.000
85	A	93	ARG	1	0.905	0.968	33.201	-0.802	-0.802	0.000	0.000	0.000
86	A	94	VAL	0	-0.024	0.000	34.542	-0.045	-0.045	0.000	0.000	0.000
87	A	95	GLU	-1	-0.924	-0.972	31.220	0.796	0.796	0.000	0.000	0.000
88	A	96	THR	0	-0.043	-0.037	35.492	-0.043	-0.043	0.000	0.000	0.000
89	A	97	GLN	0	0.010	-0.012	38.217	-0.053	-0.053	0.000	0.000	0.000
90	A	98	ASN	0	-0.028	-0.008	36.648	-0.049	-0.049	0.000	0.000	0.000
91	A	99	HIS	0	0.013	0.018	36.367	-0.057	-0.057	0.000	0.000	0.000
92	A	100	TRP	0	0.009	0.001	41.379	-0.028	-0.028	0.000	0.000	0.000
93	A	101	PHE	0	-0.053	-0.027	43.459	-0.028	-0.028	0.000	0.000	0.000
94	A	102	THR	0	-0.064	-0.031	42.962	-0.025	-0.025	0.000	0.000	0.000
95	A	103	TYR	0	-0.069	-0.058	40.799	-0.028	-0.028	0.000	0.000	0.000
96	A	104	ASN	0	-0.103	-0.042	47.132	-0.019	-0.019	0.000	0.000	0.000
97	A	105	GLU	-1	-0.898	-0.927	47.511	0.289	0.289	0.000	0.000	0.000
98	A	106	THR	0	-0.065	-0.036	47.346	0.015	0.015	0.000	0.000	0.000
99	A	107	MET	0	-0.003	0.002	41.819	-0.001	-0.001	0.000	0.000	0.000
100	A	108	THR	0	0.038	0.013	42.599	0.013	0.013	0.000	0.000	0.000
101	A	109	VAL	0	-0.021	0.001	39.091	0.024	0.024	0.000	0.000	0.000
102	A	110	GLU	-1	-0.955	-0.962	38.271	0.483	0.483	0.000	0.000	0.000
103	A	111	SER	0	-0.035	-0.025	36.954	0.035	0.035	0.000	0.000	0.000
104	A	112	VAL	0	0.047	0.013	36.225	0.027	0.027	0.000	0.000	0.000
105	A	113	THR	0	-0.018	-0.004	32.997	0.063	0.063	0.000	0.000	0.000
106	A	114	GLN	0	-0.029	-0.014	32.129	0.040	0.040	0.000	0.000	0.000
107	A	115	ALA	0	-0.040	-0.005	31.608	0.035	0.035	0.000	0.000	0.000
108	A	116	VAL	0	0.044	0.009	29.305	0.040	0.040	0.000	0.000	0.000
109	A	117	SER	0	-0.045	-0.031	27.701	0.102	0.102	0.000	0.000	0.000
110	A	118	ASN	0	-0.079	-0.037	26.232	0.098	0.098	0.000	0.000	0.000
111	A	119	LEU	0	0.021	0.012	24.551	0.093	0.093	0.000	0.000	0.000
112	A	120	ALA	0	-0.026	0.002	22.921	0.144	0.144	0.000	0.000	0.000
113	A	121	LEU	0	-0.043	-0.039	18.834	0.282	0.282	0.000	0.000	0.000
114	A	122	GLN	0	0.018	0.004	20.100	-0.169	-0.169	0.000	0.000	0.000
115	A	123	PHE	0	-0.069	-0.024	13.171	0.018	0.018	0.000	0.000	0.000
116	A	124	GLY	0	0.028	0.017	13.107	-0.095	-0.095	0.000	0.000	0.000
117	A	125	GLU	-1	-0.918	-0.957	7.344	9.393	9.393	0.000	0.000	0.000
118	A	126	GLU	-1	-0.969	-0.986	10.496	1.748	1.748	0.000	0.000	0.000
119	A	127	ASP	-1	-0.976	-0.995	14.151	0.781	0.781	0.000	0.000	0.000
120	A	128	ALA	0	0.000	0.016	16.356	-0.042	-0.042	0.000	0.000	0.000
121	A	129	ASP	-1	-0.886	-0.945	17.679	1.140	1.140	0.000	0.000	0.000
122	A	130	PRO	0	-0.045	-0.050	19.758	0.106	0.106	0.000	0.000	0.000
123	A	131	GLY	0	-0.029	0.002	20.715	0.029	0.029	0.000	0.000	0.000
124	A	132	ALA	0	-0.066	-0.015	20.275	-0.048	-0.048	0.000	0.000	0.000
125	A	133	MET	0	-0.016	-0.001	18.180	0.128	0.128	0.000	0.000	0.000
126	A	134	SER	0	0.041	0.015	13.164	-0.043	-0.043	0.000	0.000	0.000
127	A	135	ARG	1	0.822	0.893	12.860	-2.129	-2.129	0.000	0.000	0.000
128	A	136	PRO	0	-0.011	0.005	14.695	-0.358	-0.358	0.000	0.000	0.000
129	A	137	PHE	0	-0.002	0.001	17.693	0.160	0.160	0.000	0.000	0.000
130	A	138	GLY	0	0.019	-0.001	20.582	0.009	0.009	0.000	0.000	0.000
131	A	139	VAL	0	-0.056	-0.032	21.139	-0.069	-0.069	0.000	0.000	0.000
132	A	140	ALA	0	-0.005	0.003	24.858	-0.003	-0.003	0.000	0.000	0.000
133	A	141	LEU	0	-0.027	-0.012	27.774	-0.018	-0.018	0.000	0.000	0.000
134	A	142	LEU	0	-0.010	-0.005	31.155	-0.026	-0.026	0.000	0.000	0.000
135	A	143	PHE	0	0.050	0.021	32.238	0.003	0.003	0.000	0.000	0.000
136	A	144	GLY	0	0.039	0.003	37.051	-0.021	-0.021	0.000	0.000	0.000
137	A	145	GLY	0	0.031	0.008	40.706	0.005	0.005	0.000	0.000	0.000
138	A	146	VAL	0	-0.053	-0.023	43.631	-0.010	-0.010	0.000	0.000	0.000
139	A	147	ASP	-1	-0.745	-0.866	44.696	0.416	0.416	0.000	0.000	0.000
140	A	148	GLU	-1	-0.864	-0.946	47.574	0.342	0.342	0.000	0.000	0.000
141	A	149	LYS	1	0.811	0.911	43.835	-0.407	-0.407	0.000	0.000	0.000
142	A	150	GLY	0	0.003	0.013	49.512	-0.011	-0.011	0.000	0.000	0.000
143	A	151	PRO	0	-0.050	-0.030	46.993	0.014	0.014	0.000	0.000	0.000
144	A	152	GLN	0	-0.018	-0.010	42.650	-0.013	-0.013	0.000	0.000	0.000
145	A	153	LEU	0	-0.002	0.001	38.492	0.015	0.015	0.000	0.000	0.000
146	A	154	PHE	0	-0.007	0.000	36.140	-0.010	-0.010	0.000	0.000	0.000
147	A	155	HIS	0	0.005	0.018	29.891	0.041	0.041	0.000	0.000	0.000
148	A	156	MET	0	0.032	0.020	26.104	-0.027	-0.027	0.000	0.000	0.000
149	A	157	ASP	-1	-0.769	-0.866	25.715	1.172	1.172	0.000	0.000	0.000
150	A	158	PRO	0	0.019	-0.008	21.360	-0.019	-0.019	0.000	0.000	0.000
151	A	159	SER	0	-0.110	-0.073	22.489	0.036	0.036	0.000	0.000	0.000
152	A	160	GLY	0	0.016	0.013	23.849	-0.055	-0.055	0.000	0.000	0.000
153	A	161	THR	0	-0.074	-0.041	26.835	-0.121	-0.121	0.000	0.000	0.000
154	A	162	PHE	0	-0.007	0.003	29.365	0.006	0.006	0.000	0.000	0.000
155	A	163	VAL	0	-0.026	-0.022	32.700	-0.043	-0.043	0.000	0.000	0.000
156	A	164	GLN	0	0.026	0.007	35.423	0.024	0.024	0.000	0.000	0.000
157	A	165	CYS	0	-0.074	-0.041	37.091	0.016	0.016	0.000	0.000	0.000
158	A	166	ASP	-1	-0.793	-0.876	39.846	0.429	0.429	0.000	0.000	0.000
159	A	167	ALA	0	0.026	0.009	41.241	0.001	0.001	0.000	0.000	0.000
160	A	168	ARG	1	0.828	0.904	30.829	-0.783	-0.783	0.000	0.000	0.000
161	A	169	ALA	0	0.017	0.011	35.737	0.001	0.001	0.000	0.000	0.000
162	A	170	ILE	0	-0.048	-0.015	30.150	0.021	0.021	0.000	0.000	0.000
163	A	171	GLY	0	0.080	0.024	30.497	-0.021	-0.021	0.000	0.000	0.000
164	A	172	SER	0	0.018	0.015	28.393	0.029	0.029	0.000	0.000	0.000
165	A	173	ALA	0	0.019	0.014	28.178	0.057	0.057	0.000	0.000	0.000
166	A	174	SER	0	-0.030	-0.029	28.133	-0.038	-0.038	0.000	0.000	0.000
167	A	175	GLU	-1	-0.937	-0.958	30.203	0.761	0.761	0.000	0.000	0.000
168	A	176	GLY	0	0.035	0.029	31.934	-0.057	-0.057	0.000	0.000	0.000
169	A	177	ALA	0	0.037	0.020	33.802	-0.050	-0.050	0.000	0.000	0.000
170	A	178	GLN	0	0.024	0.018	34.283	-0.014	-0.014	0.000	0.000	0.000
171	A	179	SER	0	-0.030	-0.036	35.859	-0.048	-0.048	0.000	0.000	0.000
172	A	180	SER	0	0.033	0.003	37.893	-0.043	-0.043	0.000	0.000	0.000
173	A	181	LEU	0	-0.005	-0.006	38.102	-0.029	-0.029	0.000	0.000	0.000
174	A	182	GLN	0	-0.080	-0.043	38.298	-0.003	-0.003	0.000	0.000	0.000
175	A	183	GLU	-1	-0.998	-0.976	42.516	0.419	0.419	0.000	0.000	0.000
176	A	184	VAL	0	-0.036	-0.012	44.041	-0.020	-0.020	0.000	0.000	0.000
177	A	185	TYR	0	-0.022	-0.007	44.279	-0.018	-0.018	0.000	0.000	0.000
178	A	186	HIS	0	-0.056	-0.032	46.246	-0.011	-0.011	0.000	0.000	0.000
179	A	187	LYS	1	0.832	0.888	44.777	-0.389	-0.389	0.000	0.000	0.000
180	A	188	SER	0	-0.044	-0.011	49.088	0.003	0.003	0.000	0.000	0.000
181	A	189	THR	0	0.012	0.015	49.009	-0.008	-0.008	0.000	0.000	0.000
182	A	190	THR	0	-0.025	-0.004	51.944	0.004	0.004	0.000	0.000	0.000
183	A	191	LEU	0	0.034	0.013	48.928	0.014	0.014	0.000	0.000	0.000
184	A	192	LYS	1	0.862	0.908	50.406	-0.326	-0.326	0.000	0.000	0.000
185	A	193	GLU	-1	-0.844	-0.934	50.976	0.342	0.342	0.000	0.000	0.000
186	A	194	ALA	0	0.001	0.010	47.000	0.016	0.016	0.000	0.000	0.000
187	A	195	ILE	0	0.043	0.009	46.078	0.026	0.026	0.000	0.000	0.000
188	A	196	LYS	1	0.902	0.973	46.294	-0.343	-0.343	0.000	0.000	0.000
189	A	197	SER	0	-0.005	-0.015	44.542	0.009	0.009	0.000	0.000	0.000
190	A	198	SER	0	-0.037	-0.023	42.207	0.028	0.028	0.000	0.000	0.000
191	A	199	LEU	0	-0.008	-0.008	42.155	0.035	0.035	0.000	0.000	0.000
192	A	200	ILE	0	-0.002	0.009	43.524	0.019	0.019	0.000	0.000	0.000
193	A	201	ILE	0	-0.009	-0.012	38.336	0.019	0.019	0.000	0.000	0.000
194	A	202	LEU	0	0.018	0.001	37.949	0.040	0.040	0.000	0.000	0.000
195	A	203	LYS	1	0.917	0.953	38.519	-0.542	-0.542	0.000	0.000	0.000
196	A	204	GLN	0	-0.023	-0.002	38.737	0.017	0.017	0.000	0.000	0.000
197	A	205	VAL	0	-0.071	-0.021	33.112	0.028	0.028	0.000	0.000	0.000
198	A	206	MET	0	-0.056	-0.009	33.636	0.057	0.057	0.000	0.000	0.000
199	A	207	GLU	-1	-0.813	-0.886	31.268	0.948	0.948	0.000	0.000	0.000
200	A	208	GLU	-1	-0.924	-0.975	35.200	0.741	0.741	0.000	0.000	0.000
201	A	209	LYS	1	0.865	0.938	37.620	-0.666	-0.666	0.000	0.000	0.000
202	A	210	LEU	0	0.065	0.039	41.271	0.020	0.020	0.000	0.000	0.000
203	A	211	ASN	0	-0.009	-0.030	43.364	-0.014	-0.014	0.000	0.000	0.000
204	A	212	ALA	0	0.113	0.066	44.036	0.023	0.023	0.000	0.000	0.000
205	A	213	THR	0	-0.066	-0.036	42.077	-0.008	-0.008	0.000	0.000	0.000
206	A	214	ASN	0	0.003	-0.013	38.121	0.051	0.051	0.000	0.000	0.000
207	A	215	ILE	0	-0.008	0.028	39.480	0.035	0.035	0.000	0.000	0.000
208	A	216	GLU	-1	-0.771	-0.889	38.300	0.698	0.698	0.000	0.000	0.000
209	A	217	LEU	0	-0.009	-0.009	41.276	0.014	0.014	0.000	0.000	0.000
210	A	218	ALA	0	0.039	0.027	42.359	-0.011	-0.011	0.000	0.000	0.000
211	A	219	THR	0	-0.022	-0.005	44.212	0.006	0.006	0.000	0.000	0.000
212	A	220	VAL	0	0.046	0.030	43.884	-0.001	-0.001	0.000	0.000	0.000
213	A	221	GLN	0	-0.020	-0.019	47.033	-0.002	-0.002	0.000	0.000	0.000
214	A	222	PRO	0	0.047	0.011	50.370	-0.001	-0.001	0.000	0.000	0.000
215	A	223	GLY	0	-0.041	-0.013	52.723	-0.008	-0.008	0.000	0.000	0.000
216	A	224	GLN	0	-0.081	-0.035	51.213	0.003	0.003	0.000	0.000	0.000
217	A	225	ASN	0	0.020	0.010	48.457	0.000	0.000	0.000	0.000	0.000
218	A	226	PHE	0	-0.011	0.004	41.304	0.001	0.001	0.000	0.000	0.000
219	A	227	HIS	0	-0.042	-0.026	46.184	-0.005	-0.005	0.000	0.000	0.000
220	A	228	MET	0	-0.009	-0.006	41.309	0.017	0.017	0.000	0.000	0.000
221	A	229	PHE	0	-0.018	-0.007	45.975	-0.019	-0.019	0.000	0.000	0.000
222	A	230	THR	0	-0.036	-0.050	46.940	0.014	0.014	0.000	0.000	0.000
223	A	231	LYS	1	0.868	0.909	46.928	-0.478	-0.478	0.000	0.000	0.000
224	A	232	GLU	-1	-0.899	-0.933	50.067	0.351	0.351	0.000	0.000	0.000
225	A	233	GLU	-1	-0.678	-0.802	50.382	0.411	0.411	0.000	0.000	0.000
226	A	234	LEU	0	-0.042	-0.029	44.857	0.006	0.006	0.000	0.000	0.000
227	A	235	GLU	-1	-0.902	-0.973	48.456	0.440	0.440	0.000	0.000	0.000
228	A	236	GLU	-1	-1.023	-1.017	50.959	0.343	0.343	0.000	0.000	0.000
229	A	237	VAL	0	0.006	0.003	46.790	-0.004	-0.004	0.000	0.000	0.000
230	A	238	ILE	0	-0.040	-0.012	45.205	0.006	0.006	0.000	0.000	0.000
231	A	239	LYS	1	0.858	0.936	49.029	-0.363	-0.363	0.000	0.000	0.000
232	A	240	ASP	-1	-0.910	-0.932	51.121	0.345	0.345	0.000	0.000	0.000
233	A	241	ILE	-1	-0.881	-0.954	47.166	0.416	0.416	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)