FMO DATABASE

FMODB ID: 742LK

Calculation Name: 7V8H-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7V8H

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

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
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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2848778.194557
FMO2-HF: Nuclear repulsion	2756078.494607
FMO2-HF: Total energy	-92699.69995
FMO2-MP2: Total energy	-92972.752669

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:38:ASN)

Summations of interaction energy for fragment #1(A:38:ASN)

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.
-16.73	-9.692	2.642	-3.26	-6.421	-0.015

Interaction energy analysis for fragmet #1(A:38:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.880

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	40	PHE	0	0.003	0.022	2.593	5.450	8.776	0.575	-1.306	-2.595	0.005
4	A	41	TYR	0	0.058	0.034	2.285	-1.969	0.546	1.973	-1.565	-2.923	-0.017
5	A	42	LEU	0	0.007	0.010	3.367	7.246	7.612	0.004	-0.095	-0.275	0.000
32	A	69	LEU	0	-0.025	-0.016	2.848	-3.614	-2.783	0.090	-0.294	-0.628	-0.003
6	A	43	LYS	1	0.983	0.990	6.569	30.815	30.815	0.000	0.000	0.000	0.000
7	A	44	THR	0	0.002	-0.006	7.513	4.597	4.597	0.000	0.000	0.000	0.000
8	A	45	TRP	0	-0.016	-0.032	6.513	0.835	0.835	0.000	0.000	0.000	0.000
9	A	46	SER	0	0.010	-0.009	10.612	2.944	2.944	0.000	0.000	0.000	0.000
10	A	47	GLU	-1	-0.857	-0.895	12.452	-20.026	-20.026	0.000	0.000	0.000	0.000
11	A	48	TRP	0	-0.013	-0.010	13.616	1.117	1.117	0.000	0.000	0.000	0.000
12	A	49	GLU	-1	-0.871	-0.925	14.921	-18.451	-18.451	0.000	0.000	0.000	0.000
13	A	50	LYS	1	0.803	0.873	14.827	21.895	21.895	0.000	0.000	0.000	0.000
14	A	51	ASN	0	-0.025	0.005	18.572	1.514	1.514	0.000	0.000	0.000	0.000
15	A	52	GLY	0	0.027	0.020	20.278	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	53	THR	0	-0.055	-0.046	22.097	0.774	0.774	0.000	0.000	0.000	0.000
17	A	54	PRO	0	0.022	-0.014	25.229	-0.264	-0.264	0.000	0.000	0.000	0.000
18	A	55	GLY	0	-0.011	0.006	26.898	0.051	0.051	0.000	0.000	0.000	0.000
19	A	56	GLU	-1	-0.750	-0.826	22.053	-14.358	-14.358	0.000	0.000	0.000	0.000
20	A	57	GLN	0	0.019	0.006	21.909	-0.639	-0.639	0.000	0.000	0.000	0.000
21	A	58	ARG	1	0.787	0.852	17.650	15.507	15.507	0.000	0.000	0.000	0.000
22	A	59	ASN	0	-0.039	-0.023	16.487	-0.917	-0.917	0.000	0.000	0.000	0.000
23	A	60	ILE	0	0.001	0.002	16.014	-1.159	-1.159	0.000	0.000	0.000	0.000
24	A	61	ALA	0	0.018	0.006	15.982	-0.790	-0.790	0.000	0.000	0.000	0.000
25	A	62	PHE	0	-0.006	-0.001	9.960	-2.230	-2.230	0.000	0.000	0.000	0.000
26	A	63	ASN	0	-0.019	-0.017	11.263	-3.711	-3.711	0.000	0.000	0.000	0.000
27	A	64	ARG	1	0.913	0.958	12.144	15.476	15.476	0.000	0.000	0.000	0.000
28	A	65	LEU	0	-0.003	0.004	9.739	-0.691	-0.691	0.000	0.000	0.000	0.000
29	A	66	LYS	1	0.924	0.968	7.363	27.117	27.117	0.000	0.000	0.000	0.000
30	A	67	ILE	0	-0.018	-0.010	7.696	-3.411	-3.411	0.000	0.000	0.000	0.000
31	A	68	CYS	0	0.001	0.024	9.860	-1.607	-1.607	0.000	0.000	0.000	0.000
33	A	70	GLN	0	-0.099	-0.055	5.728	-0.264	-0.264	0.000	0.000	0.000	0.000
34	A	71	ASN	0	-0.038	-0.027	7.012	0.106	0.106	0.000	0.000	0.000	0.000
35	A	72	GLN	0	-0.056	-0.019	6.451	3.326	3.326	0.000	0.000	0.000	0.000
36	A	73	GLU	-1	-0.852	-0.915	10.262	-20.703	-20.703	0.000	0.000	0.000	0.000
37	A	74	ALA	0	0.043	0.014	12.814	-0.964	-0.964	0.000	0.000	0.000	0.000
38	A	75	GLU	-1	-0.878	-0.942	15.431	-15.265	-15.265	0.000	0.000	0.000	0.000
39	A	76	LEU	0	0.029	0.017	12.349	-1.269	-1.269	0.000	0.000	0.000	0.000
40	A	77	ASN	0	-0.004	0.015	15.173	1.104	1.104	0.000	0.000	0.000	0.000
41	A	78	LEU	0	-0.011	-0.009	14.457	-0.393	-0.393	0.000	0.000	0.000	0.000
42	A	79	SER	0	-0.046	-0.017	18.651	0.702	0.702	0.000	0.000	0.000	0.000
43	A	80	GLU	-1	-0.931	-0.971	22.450	-12.036	-12.036	0.000	0.000	0.000	0.000
44	A	81	LEU	0	-0.016	-0.002	18.995	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	82	ASP	-1	-0.864	-0.926	22.863	-12.309	-12.309	0.000	0.000	0.000	0.000
46	A	83	LEU	0	-0.037	-0.011	18.387	0.075	0.075	0.000	0.000	0.000	0.000
47	A	84	LYS	1	0.925	0.942	22.220	12.272	12.272	0.000	0.000	0.000	0.000
48	A	85	THR	0	-0.027	-0.009	18.302	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	86	LEU	0	0.023	0.001	14.951	-0.175	-0.175	0.000	0.000	0.000	0.000
50	A	87	PRO	0	-0.012	0.012	11.012	0.495	0.495	0.000	0.000	0.000	0.000
51	A	88	ASP	-1	-0.854	-0.940	7.710	-26.670	-26.670	0.000	0.000	0.000	0.000
52	A	89	LEU	0	0.027	0.017	8.743	-2.380	-2.380	0.000	0.000	0.000	0.000
53	A	90	PRO	0	-0.028	-0.018	7.066	-2.521	-2.521	0.000	0.000	0.000	0.000
54	A	91	PRO	0	-0.004	-0.002	5.143	3.130	3.130	0.000	0.000	0.000	0.000
55	A	92	GLN	0	0.005	-0.026	8.173	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	93	ILE	0	-0.048	-0.003	10.530	1.964	1.964	0.000	0.000	0.000	0.000
57	A	94	THR	0	-0.008	-0.014	13.263	0.626	0.626	0.000	0.000	0.000	0.000
58	A	95	THR	0	0.008	0.006	16.902	1.471	1.471	0.000	0.000	0.000	0.000
59	A	96	LEU	0	0.028	0.017	15.194	-1.203	-1.203	0.000	0.000	0.000	0.000
60	A	97	GLU	-1	-0.768	-0.839	18.024	-12.178	-12.178	0.000	0.000	0.000	0.000
61	A	98	ILE	0	0.041	-0.002	17.960	-0.512	-0.512	0.000	0.000	0.000	0.000
62	A	99	ARG	1	0.827	0.889	21.223	12.559	12.559	0.000	0.000	0.000	0.000
63	A	100	LYS	1	0.858	0.930	24.917	10.158	10.158	0.000	0.000	0.000	0.000
64	A	101	ASN	0	-0.052	-0.011	21.997	-0.160	-0.160	0.000	0.000	0.000	0.000
65	A	102	LEU	0	-0.010	-0.015	24.625	0.558	0.558	0.000	0.000	0.000	0.000
66	A	103	LEU	0	0.003	0.018	19.983	0.131	0.131	0.000	0.000	0.000	0.000
67	A	104	THR	0	0.012	0.002	23.428	0.602	0.602	0.000	0.000	0.000	0.000
68	A	105	HIS	0	0.021	0.007	21.303	0.065	0.065	0.000	0.000	0.000	0.000
69	A	106	LEU	0	-0.026	-0.015	18.120	-0.309	-0.309	0.000	0.000	0.000	0.000
70	A	107	PRO	0	0.005	0.012	13.321	0.511	0.511	0.000	0.000	0.000	0.000
71	A	108	ASP	-1	-0.897	-0.953	12.731	-17.485	-17.485	0.000	0.000	0.000	0.000
72	A	109	LEU	0	-0.019	-0.015	12.871	-1.295	-1.295	0.000	0.000	0.000	0.000
73	A	110	PRO	0	-0.021	-0.007	10.512	0.266	0.266	0.000	0.000	0.000	0.000
74	A	111	PRO	0	0.017	0.000	11.175	1.300	1.300	0.000	0.000	0.000	0.000
75	A	112	MET	0	-0.027	0.001	11.179	1.317	1.317	0.000	0.000	0.000	0.000
76	A	113	LEU	0	0.006	0.008	14.984	0.654	0.654	0.000	0.000	0.000	0.000
77	A	114	LYS	1	0.893	0.979	17.197	16.606	16.606	0.000	0.000	0.000	0.000
78	A	115	VAL	0	-0.003	0.001	20.271	0.823	0.823	0.000	0.000	0.000	0.000
79	A	116	ILE	0	0.032	0.018	18.993	-0.861	-0.861	0.000	0.000	0.000	0.000
80	A	117	HIS	1	0.755	0.872	21.588	13.709	13.709	0.000	0.000	0.000	0.000
81	A	118	ALA	0	0.084	0.033	22.234	-0.505	-0.505	0.000	0.000	0.000	0.000
82	A	119	GLN	0	0.012	0.024	23.996	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	120	PHE	0	-0.010	-0.022	27.484	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	121	ASN	0	-0.014	-0.002	23.931	-0.564	-0.564	0.000	0.000	0.000	0.000
85	A	122	GLN	0	-0.096	-0.064	26.633	0.941	0.941	0.000	0.000	0.000	0.000
86	A	123	LEU	0	0.004	0.011	22.734	0.146	0.146	0.000	0.000	0.000	0.000
87	A	124	GLU	-1	-0.901	-0.963	26.598	-10.045	-10.045	0.000	0.000	0.000	0.000
88	A	125	SER	0	-0.034	-0.024	25.697	0.234	0.234	0.000	0.000	0.000	0.000
89	A	126	LEU	0	-0.016	-0.010	22.899	-0.329	-0.329	0.000	0.000	0.000	0.000
90	A	127	PRO	0	0.036	0.030	18.338	0.450	0.450	0.000	0.000	0.000	0.000
91	A	128	ALA	0	0.009	-0.007	19.132	0.365	0.365	0.000	0.000	0.000	0.000
92	A	129	LEU	0	0.009	0.008	18.935	-0.717	-0.717	0.000	0.000	0.000	0.000
93	A	130	PRO	0	-0.003	0.012	16.657	0.249	0.249	0.000	0.000	0.000	0.000
94	A	131	GLU	0	-0.007	-0.053	18.769	0.355	0.355	0.000	0.000	0.000	0.000
95	A	132	THR	0	-0.054	-0.045	18.724	0.268	0.268	0.000	0.000	0.000	0.000
96	A	133	LEU	0	-0.026	0.000	20.444	0.004	0.004	0.000	0.000	0.000	0.000
97	A	134	GLU	-1	-0.891	-0.945	22.162	-12.198	-12.198	0.000	0.000	0.000	0.000
98	A	135	GLU	-1	-0.833	-0.916	24.349	-10.963	-10.963	0.000	0.000	0.000	0.000
99	A	136	LEU	0	0.040	0.025	23.330	-0.612	-0.612	0.000	0.000	0.000	0.000
100	A	137	ASN	0	-0.018	-0.014	25.559	0.712	0.712	0.000	0.000	0.000	0.000
101	A	138	ALA	0	0.055	0.017	25.721	-0.511	-0.511	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.041	0.033	27.484	0.259	0.259	0.000	0.000	0.000	0.000
103	A	140	ASP	-1	-0.856	-0.926	30.093	-9.693	-9.693	0.000	0.000	0.000	0.000
104	A	141	ASN	0	-0.022	-0.009	27.166	-0.505	-0.505	0.000	0.000	0.000	0.000
105	A	142	LYS	1	0.886	0.938	29.988	10.304	10.304	0.000	0.000	0.000	0.000
106	A	143	ILE	0	0.027	0.032	27.200	0.181	0.181	0.000	0.000	0.000	0.000
107	A	144	LYS	1	0.915	0.953	30.753	8.466	8.466	0.000	0.000	0.000	0.000
108	A	145	GLU	-1	-0.941	-0.970	30.489	-9.009	-9.009	0.000	0.000	0.000	0.000
109	A	146	LEU	0	-0.023	-0.014	28.563	-0.329	-0.329	0.000	0.000	0.000	0.000
110	A	147	PRO	0	0.010	0.015	24.199	0.261	0.261	0.000	0.000	0.000	0.000
111	A	148	PHE	0	0.005	-0.012	25.584	0.242	0.242	0.000	0.000	0.000	0.000
112	A	149	LEU	0	0.011	0.006	25.744	-0.450	-0.450	0.000	0.000	0.000	0.000
113	A	150	PRO	0	0.007	0.015	23.129	0.269	0.269	0.000	0.000	0.000	0.000
114	A	151	GLU	-1	-0.854	-0.919	25.836	-10.692	-10.692	0.000	0.000	0.000	0.000
115	A	152	ASN	0	-0.034	-0.026	24.298	0.564	0.564	0.000	0.000	0.000	0.000
116	A	153	LEU	0	-0.019	0.005	25.537	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	154	THR	0	0.028	0.022	27.666	0.441	0.441	0.000	0.000	0.000	0.000
118	A	155	HIS	0	-0.088	-0.057	29.031	0.658	0.658	0.000	0.000	0.000	0.000
119	A	156	LEU	0	0.033	0.025	28.510	-0.405	-0.405	0.000	0.000	0.000	0.000
120	A	157	ARG	1	0.811	0.886	29.513	10.707	10.707	0.000	0.000	0.000	0.000
121	A	158	VAL	0	0.063	0.019	29.366	-0.358	-0.358	0.000	0.000	0.000	0.000
122	A	159	HIS	0	-0.015	-0.005	31.931	0.293	0.293	0.000	0.000	0.000	0.000
123	A	160	ASN	0	-0.072	-0.045	33.896	-0.114	-0.114	0.000	0.000	0.000	0.000
124	A	161	ASN	0	-0.037	-0.011	30.829	-0.400	-0.400	0.000	0.000	0.000	0.000
125	A	162	ARG	1	0.887	0.935	34.068	9.057	9.057	0.000	0.000	0.000	0.000
126	A	163	LEU	0	0.038	0.036	31.814	0.119	0.119	0.000	0.000	0.000	0.000
127	A	164	HIS	0	0.002	-0.014	35.812	0.077	0.077	0.000	0.000	0.000	0.000
128	A	165	ILE	0	0.005	0.000	36.603	0.211	0.211	0.000	0.000	0.000	0.000
129	A	166	LEU	0	-0.004	0.003	34.371	-0.245	-0.245	0.000	0.000	0.000	0.000
130	A	167	PRO	0	0.021	0.015	30.561	0.223	0.223	0.000	0.000	0.000	0.000
131	A	168	LEU	0	0.000	-0.018	33.522	0.128	0.128	0.000	0.000	0.000	0.000
132	A	169	LEU	0	0.015	0.008	32.671	-0.309	-0.309	0.000	0.000	0.000	0.000
133	A	170	PRO	0	0.001	0.019	29.582	0.184	0.184	0.000	0.000	0.000	0.000
134	A	171	PRO	0	0.022	-0.001	31.667	0.126	0.126	0.000	0.000	0.000	0.000
135	A	172	GLU	-1	-0.797	-0.893	30.898	-8.923	-8.923	0.000	0.000	0.000	0.000
136	A	173	LEU	0	-0.049	-0.008	31.356	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	174	LYS	1	0.917	0.977	33.361	9.154	9.154	0.000	0.000	0.000	0.000
138	A	175	LEU	0	-0.062	-0.035	33.289	0.268	0.268	0.000	0.000	0.000	0.000
139	A	176	LEU	0	0.042	0.024	33.553	-0.292	-0.292	0.000	0.000	0.000	0.000
140	A	177	VAL	0	-0.045	-0.026	34.379	0.290	0.290	0.000	0.000	0.000	0.000
141	A	178	VAL	0	0.062	0.017	34.515	-0.265	-0.265	0.000	0.000	0.000	0.000
142	A	179	SER	0	-0.018	-0.006	36.718	0.142	0.142	0.000	0.000	0.000	0.000
143	A	180	GLY	0	0.018	0.019	38.201	-0.220	-0.220	0.000	0.000	0.000	0.000
144	A	181	ASN	0	-0.074	-0.038	35.328	-0.356	-0.356	0.000	0.000	0.000	0.000
145	A	182	ARG	1	0.880	0.934	38.868	7.434	7.434	0.000	0.000	0.000	0.000
146	A	183	LEU	0	0.011	0.020	37.182	0.073	0.073	0.000	0.000	0.000	0.000
147	A	184	ASP	-1	-0.805	-0.905	41.063	-6.956	-6.956	0.000	0.000	0.000	0.000
148	A	185	SER	0	-0.061	-0.032	42.395	0.144	0.144	0.000	0.000	0.000	0.000
149	A	186	ILE	0	0.009	-0.006	39.843	-0.196	-0.196	0.000	0.000	0.000	0.000
150	A	187	PRO	0	-0.016	0.010	37.071	0.194	0.194	0.000	0.000	0.000	0.000
151	A	188	PRO	0	0.001	-0.022	40.257	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	189	PHE	0	0.007	0.003	39.394	-0.219	-0.219	0.000	0.000	0.000	0.000
153	A	190	PRO	0	0.005	0.024	35.861	0.156	0.156	0.000	0.000	0.000	0.000
154	A	191	ASP	-1	-0.928	-0.986	38.848	-7.687	-7.687	0.000	0.000	0.000	0.000
155	A	192	LYS	1	0.843	0.907	35.376	8.825	8.825	0.000	0.000	0.000	0.000
156	A	193	LEU	0	-0.017	0.009	36.897	-0.120	-0.120	0.000	0.000	0.000	0.000
157	A	194	GLU	-1	-0.880	-0.935	38.471	-7.998	-7.998	0.000	0.000	0.000	0.000
158	A	195	GLY	0	-0.035	-0.020	38.785	0.217	0.217	0.000	0.000	0.000	0.000
159	A	196	LEU	0	0.035	0.017	38.386	-0.220	-0.220	0.000	0.000	0.000	0.000
160	A	197	ALA	0	-0.055	-0.032	38.970	0.200	0.200	0.000	0.000	0.000	0.000
161	A	198	LEU	0	0.078	0.038	39.181	-0.224	-0.224	0.000	0.000	0.000	0.000
162	A	199	ALA	0	0.015	0.025	41.427	0.104	0.104	0.000	0.000	0.000	0.000
163	A	200	ASN	0	-0.031	-0.017	42.657	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	201	ASN	0	-0.054	-0.030	40.077	-0.279	-0.279	0.000	0.000	0.000	0.000
165	A	202	PHE	0	-0.007	-0.014	43.584	0.164	0.164	0.000	0.000	0.000	0.000
166	A	203	ILE	0	-0.003	0.022	42.307	0.094	0.094	0.000	0.000	0.000	0.000
167	A	204	GLU	-1	-0.850	-0.926	46.592	-6.007	-6.007	0.000	0.000	0.000	0.000
168	A	205	GLN	0	-0.045	-0.033	48.660	0.082	0.082	0.000	0.000	0.000	0.000
169	A	206	LEU	0	-0.023	-0.008	44.962	-0.163	-0.163	0.000	0.000	0.000	0.000
170	A	207	PRO	0	-0.020	-0.008	43.461	0.131	0.131	0.000	0.000	0.000	0.000
171	A	208	GLU	-1	-0.800	-0.892	46.473	-6.165	-6.165	0.000	0.000	0.000	0.000
172	A	209	LEU	0	-0.002	-0.017	45.161	-0.183	-0.183	0.000	0.000	0.000	0.000
173	A	210	PRO	0	0.004	0.022	41.866	0.153	0.153	0.000	0.000	0.000	0.000
174	A	211	PHE	0	-0.009	-0.022	45.020	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	212	SER	0	0.001	-0.007	41.568	0.077	0.077	0.000	0.000	0.000	0.000
176	A	213	MET	0	-0.057	-0.011	42.938	-0.107	-0.107	0.000	0.000	0.000	0.000
177	A	214	ASN	0	0.005	-0.003	41.950	0.169	0.169	0.000	0.000	0.000	0.000
178	A	215	ARG	1	0.896	0.952	41.945	7.372	7.372	0.000	0.000	0.000	0.000
179	A	216	ALA	0	0.046	0.030	43.043	-0.158	-0.158	0.000	0.000	0.000	0.000
180	A	217	VAL	0	-0.065	-0.042	42.812	0.176	0.176	0.000	0.000	0.000	0.000
181	A	218	LEU	0	0.049	0.006	43.873	-0.159	-0.159	0.000	0.000	0.000	0.000
182	A	219	MET	0	-0.027	0.003	46.300	0.045	0.045	0.000	0.000	0.000	0.000
183	A	220	ASN	0	-0.050	-0.033	47.079	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	221	ASN	0	-0.008	-0.005	44.806	-0.207	-0.207	0.000	0.000	0.000	0.000
185	A	222	ASN	0	-0.012	-0.023	48.648	0.185	0.185	0.000	0.000	0.000	0.000
186	A	223	LEU	0	0.007	0.018	48.480	0.091	0.091	0.000	0.000	0.000	0.000
187	A	224	THR	0	0.052	0.029	52.144	0.097	0.097	0.000	0.000	0.000	0.000
188	A	225	THR	0	-0.050	-0.022	54.547	0.117	0.117	0.000	0.000	0.000	0.000
189	A	226	LEU	0	0.019	0.006	51.867	-0.105	-0.105	0.000	0.000	0.000	0.000
190	A	227	PRO	0	0.028	0.033	49.201	0.125	0.125	0.000	0.000	0.000	0.000
191	A	228	GLU	-1	-0.914	-0.961	52.415	-5.715	-5.715	0.000	0.000	0.000	0.000
192	A	229	SER	0	0.028	-0.013	49.580	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	230	VAL	0	-0.041	-0.020	50.298	-0.068	-0.068	0.000	0.000	0.000	0.000
194	A	231	LEU	0	-0.026	-0.027	51.887	0.009	0.009	0.000	0.000	0.000	0.000
195	A	232	ARG	1	0.908	0.966	52.448	5.830	5.830	0.000	0.000	0.000	0.000
196	A	233	LEU	0	-0.009	0.008	47.513	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	234	ALA	0	0.044	0.018	49.657	0.132	0.132	0.000	0.000	0.000	0.000
198	A	235	GLN	0	0.031	0.014	51.448	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	236	ASN	0	-0.070	-0.042	49.319	0.033	0.033	0.000	0.000	0.000	0.000
200	A	237	ALA	0	0.009	0.027	48.128	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	238	PHE	0	-0.056	-0.036	46.926	0.115	0.115	0.000	0.000	0.000	0.000
202	A	239	VAL	0	0.074	0.032	47.506	-0.158	-0.158	0.000	0.000	0.000	0.000
203	A	240	ASN	0	-0.028	-0.020	48.586	0.223	0.223	0.000	0.000	0.000	0.000
204	A	241	VAL	0	0.070	0.028	48.809	-0.144	-0.144	0.000	0.000	0.000	0.000
205	A	242	ALA	0	-0.009	0.005	51.217	0.092	0.092	0.000	0.000	0.000	0.000
206	A	243	GLY	0	0.052	0.020	51.448	-0.132	-0.132	0.000	0.000	0.000	0.000
207	A	244	ASN	0	-0.022	-0.005	49.693	-0.108	-0.108	0.000	0.000	0.000	0.000
208	A	245	PRO	0	-0.003	0.023	53.383	0.116	0.116	0.000	0.000	0.000	0.000
209	A	246	LEU	0	-0.010	-0.014	54.225	0.067	0.067	0.000	0.000	0.000	0.000
210	A	247	SER	0	0.001	-0.009	57.593	0.137	0.137	0.000	0.000	0.000	0.000
211	A	248	GLY	0	0.029	-0.002	60.808	0.007	0.007	0.000	0.000	0.000	0.000
212	A	249	HIS	0	-0.016	-0.011	62.773	0.099	0.099	0.000	0.000	0.000	0.000
213	A	250	THR	0	0.024	0.011	57.379	0.045	0.045	0.000	0.000	0.000	0.000
214	A	251	MET	0	0.007	0.009	60.047	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	252	ARG	1	0.939	0.968	62.052	4.762	4.762	0.000	0.000	0.000	0.000
216	A	253	THR	0	-0.018	-0.013	61.745	0.055	0.055	0.000	0.000	0.000	0.000
217	A	254	LEU	0	0.050	0.018	57.142	0.004	0.004	0.000	0.000	0.000	0.000
218	A	255	GLN	0	-0.031	0.002	61.115	0.001	0.001	0.000	0.000	0.000	0.000
219	A	256	GLN	0	-0.006	-0.004	64.046	0.044	0.044	0.000	0.000	0.000	0.000
220	A	257	ILE	0	-0.010	0.008	60.519	0.032	0.032	0.000	0.000	0.000	0.000
221	A	258	THR	0	-0.060	-0.055	59.357	0.009	0.009	0.000	0.000	0.000	0.000
222	A	259	THR	0	-0.053	-0.024	62.169	0.012	0.012	0.000	0.000	0.000	0.000
223	A	260	GLY	0	0.002	0.016	65.211	0.085	0.085	0.000	0.000	0.000	0.000
224	A	261	PRO	0	-0.042	-0.032	65.434	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	262	ASP	-1	-0.919	-0.953	64.447	-4.874	-4.874	0.000	0.000	0.000	0.000
226	A	263	TYR	0	-0.086	-0.051	56.594	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	264	SER	0	0.004	-0.009	58.058	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	265	GLY	0	0.046	0.042	55.232	-0.101	-0.101	0.000	0.000	0.000	0.000
229	A	266	PRO	0	-0.035	0.002	51.874	0.046	0.046	0.000	0.000	0.000	0.000
230	A	267	ARG	1	0.946	0.976	54.015	5.759	5.759	0.000	0.000	0.000	0.000
231	A	268	ILE	0	0.005	0.006	53.162	-0.132	-0.132	0.000	0.000	0.000	0.000
232	A	269	PHE	0	-0.053	-0.033	52.101	0.117	0.117	0.000	0.000	0.000	0.000
233	A	270	PHE	0	0.035	-0.004	53.510	-0.089	-0.089	0.000	0.000	0.000	0.000
234	A	271	SER	0	0.019	0.008	55.630	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	272	MET	0	-0.053	-0.035	57.639	0.050	0.050	0.000	0.000	0.000	0.000
236	A	273	GLY	-1	-0.905	-0.927	58.851	-5.446	-5.446	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ASN)