FMO DATABASE

FMODB ID: 16JRZ

Calculation Name: 2C0L-A-Xray372

Preferred Name: Non-specific lipid-transfer protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2C0L

Chain ID: A

ChEMBL ID: CHEMBL5950

UniProt ID: P22307

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4121864.867435
FMO2-HF: Nuclear repulsion	4007485.603715
FMO2-HF: Total energy	-114379.26372
FMO2-MP2: Total energy	-114711.737693

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:335:HIS)

Summations of interaction energy for fragment #1(A:335:HIS)

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.
-191.028	-187.102	30.085	-16.59	-17.42	-0.125

Interaction energy analysis for fragmet #1(A:335:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.903

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	337	GLN	0	0.017	0.003	3.174	1.325	3.704	0.002	-1.133	-1.248	0.001
4	A	338	PRO	0	-0.019	-0.002	2.845	-4.000	-2.748	0.111	-0.302	-1.061	-0.001
5	A	339	PHE	0	0.095	0.047	3.936	0.229	0.388	0.003	-0.008	-0.154	0.000
6	A	340	GLU	-1	-0.801	-0.907	7.501	-25.011	-25.011	0.000	0.000	0.000	0.000
7	A	341	GLU	-1	-0.876	-0.922	1.629	-119.322	-122.741	19.580	-9.877	-6.284	-0.113
8	A	342	GLY	0	0.049	0.018	5.826	0.994	0.994	0.000	0.000	0.000	0.000
9	A	343	LEU	0	-0.005	-0.002	7.730	2.553	2.553	0.000	0.000	0.000	0.000
10	A	344	ARG	1	0.887	0.955	5.818	39.464	39.464	0.000	0.000	0.000	0.000
11	A	345	ARG	1	0.859	0.943	3.642	50.435	50.580	0.000	-0.014	-0.131	0.000
12	A	346	LEU	0	0.014	0.003	9.607	1.893	1.893	0.000	0.000	0.000	0.000
13	A	347	GLN	0	-0.045	-0.011	12.544	2.457	2.457	0.000	0.000	0.000	0.000
14	A	348	GLU	-1	-0.970	-0.990	10.249	-27.959	-27.959	0.000	0.000	0.000	0.000
15	A	349	GLY	0	0.027	0.024	14.103	0.664	0.664	0.000	0.000	0.000	0.000
16	A	350	ASP	-1	-0.854	-0.921	9.484	-28.788	-28.788	0.000	0.000	0.000	0.000
17	A	351	LEU	0	0.014	0.002	11.656	-1.983	-1.983	0.000	0.000	0.000	0.000
18	A	352	PRO	0	0.021	0.015	12.755	-1.210	-1.210	0.000	0.000	0.000	0.000
19	A	353	ASN	0	0.001	-0.043	7.543	-3.433	-3.433	0.000	0.000	0.000	0.000
20	A	354	ALA	0	0.018	0.012	8.266	-4.076	-4.076	0.000	0.000	0.000	0.000
21	A	355	VAL	0	-0.044	-0.017	9.406	-0.926	-0.926	0.000	0.000	0.000	0.000
22	A	356	LEU	0	0.018	0.011	8.458	-0.586	-0.586	0.000	0.000	0.000	0.000
23	A	357	LEU	0	-0.072	-0.015	2.923	-4.229	-3.275	0.188	-0.234	-0.908	-0.002
24	A	358	PHE	0	-0.002	-0.007	6.061	-0.721	-0.721	0.000	0.000	0.000	0.000
25	A	359	GLU	-1	-0.857	-0.943	8.909	-21.233	-21.233	0.000	0.000	0.000	0.000
26	A	360	ALA	0	-0.038	-0.018	4.039	0.331	0.448	-0.001	-0.014	-0.102	0.000
27	A	361	ALA	0	-0.060	-0.031	6.179	0.258	0.258	0.000	0.000	0.000	0.000
28	A	362	VAL	0	0.007	0.005	7.472	1.479	1.479	0.000	0.000	0.000	0.000
29	A	363	GLN	0	-0.031	-0.009	7.935	-0.103	-0.103	0.000	0.000	0.000	0.000
30	A	364	GLN	0	-0.094	-0.045	3.946	1.409	1.492	-0.001	-0.020	-0.061	0.000
31	A	365	ASP	-1	-0.822	-0.923	8.592	-18.155	-18.155	0.000	0.000	0.000	0.000
32	A	366	PRO	0	0.004	0.012	11.427	0.219	0.219	0.000	0.000	0.000	0.000
33	A	367	LYS	1	0.902	0.950	14.115	14.703	14.703	0.000	0.000	0.000	0.000
34	A	368	HIS	0	0.062	0.049	10.482	1.818	1.818	0.000	0.000	0.000	0.000
35	A	369	MET	0	-0.015	0.005	14.179	-0.399	-0.399	0.000	0.000	0.000	0.000
36	A	370	GLU	-1	-0.835	-0.938	14.846	-17.565	-17.565	0.000	0.000	0.000	0.000
37	A	371	ALA	0	0.025	0.006	10.948	-0.365	-0.365	0.000	0.000	0.000	0.000
38	A	372	TRP	0	0.007	-0.020	12.710	-0.261	-0.261	0.000	0.000	0.000	0.000
39	A	373	GLN	0	0.029	0.027	15.423	1.186	1.186	0.000	0.000	0.000	0.000
40	A	374	TYR	0	-0.029	-0.008	13.496	0.510	0.510	0.000	0.000	0.000	0.000
41	A	375	LEU	0	-0.033	0.022	12.387	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	376	GLY	0	0.008	-0.014	14.483	0.477	0.477	0.000	0.000	0.000	0.000
43	A	377	THR	0	0.021	-0.013	17.926	0.304	0.304	0.000	0.000	0.000	0.000
44	A	378	THR	0	0.007	-0.014	13.935	0.305	0.305	0.000	0.000	0.000	0.000
45	A	379	GLN	0	0.029	0.012	15.334	0.502	0.502	0.000	0.000	0.000	0.000
46	A	380	ALA	0	0.026	0.022	17.911	0.608	0.608	0.000	0.000	0.000	0.000
47	A	381	GLU	-1	-0.861	-0.935	18.859	-15.836	-15.836	0.000	0.000	0.000	0.000
48	A	382	ASN	0	-0.009	-0.005	17.070	0.214	0.214	0.000	0.000	0.000	0.000
49	A	383	GLU	-1	-0.813	-0.888	19.396	-12.223	-12.223	0.000	0.000	0.000	0.000
50	A	384	GLN	0	-0.003	0.016	18.866	0.849	0.849	0.000	0.000	0.000	0.000
51	A	385	GLU	-1	-0.681	-0.801	21.267	-12.643	-12.643	0.000	0.000	0.000	0.000
52	A	386	LEU	0	0.035	0.014	23.865	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	387	LEU	0	-0.003	-0.007	17.714	0.011	0.011	0.000	0.000	0.000	0.000
54	A	388	ALA	0	0.008	0.012	19.448	-0.457	-0.457	0.000	0.000	0.000	0.000
55	A	389	ILE	0	0.007	-0.002	20.525	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	390	SER	0	-0.069	-0.029	20.232	0.226	0.226	0.000	0.000	0.000	0.000
57	A	391	ALA	0	0.028	0.018	17.027	0.101	0.101	0.000	0.000	0.000	0.000
58	A	392	LEU	0	0.030	0.025	18.828	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	393	ARG	1	0.928	0.967	21.240	12.119	12.119	0.000	0.000	0.000	0.000
60	A	394	ARG	1	0.856	0.933	17.543	14.834	14.834	0.000	0.000	0.000	0.000
61	A	395	CYS	0	-0.080	-0.035	18.704	0.261	0.261	0.000	0.000	0.000	0.000
62	A	396	LEU	0	0.022	-0.005	20.132	0.225	0.225	0.000	0.000	0.000	0.000
63	A	397	GLU	-1	-0.920	-0.938	22.597	-12.066	-12.066	0.000	0.000	0.000	0.000
64	A	398	LEU	0	-0.152	-0.058	17.688	0.300	0.300	0.000	0.000	0.000	0.000
65	A	399	LYS	1	0.805	0.877	22.141	12.018	12.018	0.000	0.000	0.000	0.000
66	A	400	PRO	0	0.029	0.022	24.281	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	401	ASP	-1	-0.809	-0.886	27.329	-11.015	-11.015	0.000	0.000	0.000	0.000
68	A	402	ASN	0	-0.035	-0.043	20.560	0.252	0.252	0.000	0.000	0.000	0.000
69	A	403	GLN	0	0.065	0.016	24.793	-0.110	-0.110	0.000	0.000	0.000	0.000
70	A	404	THR	0	0.034	0.019	21.339	0.440	0.440	0.000	0.000	0.000	0.000
71	A	405	ALA	0	0.015	-0.008	21.568	-0.094	-0.094	0.000	0.000	0.000	0.000
72	A	406	LEU	0	-0.025	0.002	23.174	0.176	0.176	0.000	0.000	0.000	0.000
73	A	407	MET	0	0.016	0.022	26.693	0.289	0.289	0.000	0.000	0.000	0.000
74	A	408	ALA	0	0.004	-0.003	23.115	0.188	0.188	0.000	0.000	0.000	0.000
75	A	409	LEU	0	0.003	0.010	24.989	0.072	0.072	0.000	0.000	0.000	0.000
76	A	410	ALA	0	0.029	0.012	26.246	0.264	0.264	0.000	0.000	0.000	0.000
77	A	411	VAL	0	-0.020	-0.001	27.174	0.337	0.337	0.000	0.000	0.000	0.000
78	A	412	SER	0	-0.003	-0.019	25.045	0.062	0.062	0.000	0.000	0.000	0.000
79	A	413	PHE	0	-0.025	-0.029	27.527	0.117	0.117	0.000	0.000	0.000	0.000
80	A	414	THR	0	-0.014	-0.028	30.530	0.424	0.424	0.000	0.000	0.000	0.000
81	A	415	ASN	0	-0.080	-0.050	27.662	0.555	0.555	0.000	0.000	0.000	0.000
82	A	416	GLU	-1	-0.942	-0.959	29.222	-10.560	-10.560	0.000	0.000	0.000	0.000
83	A	417	SER	0	-0.048	-0.016	32.060	0.336	0.336	0.000	0.000	0.000	0.000
84	A	418	LEU	0	-0.071	-0.022	31.446	0.268	0.268	0.000	0.000	0.000	0.000
85	A	419	GLN	0	0.094	0.046	34.802	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	420	ARG	1	0.879	0.946	37.128	7.673	7.673	0.000	0.000	0.000	0.000
87	A	421	GLN	0	0.071	0.019	32.903	0.110	0.110	0.000	0.000	0.000	0.000
88	A	422	ALA	0	0.021	0.019	32.633	-0.212	-0.212	0.000	0.000	0.000	0.000
89	A	423	CYS	0	-0.029	-0.016	33.691	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	424	GLU	-1	-0.905	-0.968	35.040	-8.406	-8.406	0.000	0.000	0.000	0.000
91	A	425	ILE	0	-0.011	0.001	29.071	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	426	LEU	0	0.018	0.015	32.023	-0.136	-0.136	0.000	0.000	0.000	0.000
93	A	427	ARG	1	0.787	0.871	33.946	7.797	7.797	0.000	0.000	0.000	0.000
94	A	428	ASP	-1	-0.802	-0.889	32.049	-8.974	-8.974	0.000	0.000	0.000	0.000
95	A	429	TRP	0	0.018	0.010	28.906	0.085	0.085	0.000	0.000	0.000	0.000
96	A	430	LEU	0	-0.017	0.013	31.949	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	431	ARG	1	0.772	0.847	34.507	8.927	8.927	0.000	0.000	0.000	0.000
98	A	432	TYR	0	-0.024	-0.014	30.773	0.148	0.148	0.000	0.000	0.000	0.000
99	A	433	THR	0	0.030	0.019	31.508	-0.393	-0.393	0.000	0.000	0.000	0.000
100	A	434	PRO	0	-0.053	-0.041	32.037	0.310	0.310	0.000	0.000	0.000	0.000
101	A	435	ALA	0	-0.014	0.004	35.093	0.228	0.228	0.000	0.000	0.000	0.000
102	A	436	TYR	0	-0.010	-0.052	35.299	0.372	0.372	0.000	0.000	0.000	0.000
103	A	437	ALA	0	0.001	0.017	36.447	0.137	0.137	0.000	0.000	0.000	0.000
104	A	438	HIS	0	-0.007	0.027	38.237	0.021	0.021	0.000	0.000	0.000	0.000
105	A	439	LEU	0	-0.030	0.009	40.687	0.182	0.182	0.000	0.000	0.000	0.000
106	A	440	VAL	0	-0.121	-0.085	38.660	0.265	0.265	0.000	0.000	0.000	0.000
107	A	454	PRO	0	0.022	0.004	49.285	0.004	0.004	0.000	0.000	0.000	0.000
108	A	455	SER	0	0.042	0.001	48.989	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	456	LYS	1	0.988	0.985	50.248	5.872	5.872	0.000	0.000	0.000	0.000
110	A	457	ARG	1	1.029	1.024	42.855	7.083	7.083	0.000	0.000	0.000	0.000
111	A	458	ILE	0	-0.036	-0.011	44.938	-0.137	-0.137	0.000	0.000	0.000	0.000
112	A	459	LEU	0	0.032	0.009	45.847	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	460	GLY	0	0.042	0.028	47.246	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	461	SER	0	-0.039	-0.023	41.711	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	462	LEU	0	0.014	0.000	42.238	-0.179	-0.179	0.000	0.000	0.000	0.000
116	A	463	LEU	0	-0.011	0.015	44.539	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	464	SER	0	0.022	-0.004	41.750	-0.096	-0.096	0.000	0.000	0.000	0.000
118	A	465	ASP	-1	-0.842	-0.927	43.276	-6.933	-6.933	0.000	0.000	0.000	0.000
119	A	466	SER	0	-0.078	-0.042	45.832	0.101	0.101	0.000	0.000	0.000	0.000
120	A	467	LEU	0	-0.043	-0.014	39.007	0.018	0.018	0.000	0.000	0.000	0.000
121	A	468	PHE	0	0.033	0.012	40.103	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	469	LEU	0	-0.009	0.001	42.415	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	470	GLU	-1	-0.800	-0.874	43.564	-7.242	-7.242	0.000	0.000	0.000	0.000
124	A	471	VAL	0	0.010	-0.006	37.763	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	472	LYS	1	0.892	0.958	40.840	7.056	7.056	0.000	0.000	0.000	0.000
126	A	473	GLU	-1	-0.928	-0.974	42.026	-6.603	-6.603	0.000	0.000	0.000	0.000
127	A	474	LEU	0	-0.071	-0.026	41.073	0.047	0.047	0.000	0.000	0.000	0.000
128	A	475	PHE	0	0.033	0.004	34.462	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	476	LEU	0	-0.030	-0.018	40.369	0.021	0.021	0.000	0.000	0.000	0.000
130	A	477	ALA	0	-0.085	-0.042	43.561	0.109	0.109	0.000	0.000	0.000	0.000
131	A	478	ALA	0	0.022	0.003	39.243	0.060	0.060	0.000	0.000	0.000	0.000
132	A	479	VAL	0	-0.008	-0.001	40.032	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	480	ARG	1	0.914	0.952	41.984	6.836	6.836	0.000	0.000	0.000	0.000
134	A	481	LEU	0	-0.052	-0.014	41.369	0.166	0.166	0.000	0.000	0.000	0.000
135	A	482	ASP	-1	-0.767	-0.844	42.517	-7.260	-7.260	0.000	0.000	0.000	0.000
136	A	483	PRO	0	-0.062	-0.010	43.217	-0.119	-0.119	0.000	0.000	0.000	0.000
137	A	484	THR	0	-0.134	-0.085	44.896	0.018	0.018	0.000	0.000	0.000	0.000
138	A	485	SER	0	-0.056	-0.047	39.584	-0.152	-0.152	0.000	0.000	0.000	0.000
139	A	486	ILE	0	-0.010	0.000	36.804	0.020	0.020	0.000	0.000	0.000	0.000
140	A	487	ASP	-1	-0.744	-0.847	33.927	-9.519	-9.519	0.000	0.000	0.000	0.000
141	A	488	PRO	0	0.001	-0.019	31.451	0.080	0.080	0.000	0.000	0.000	0.000
142	A	489	ASP	-1	-0.788	-0.877	29.131	-11.073	-11.073	0.000	0.000	0.000	0.000
143	A	490	VAL	0	-0.001	0.000	31.913	0.031	0.031	0.000	0.000	0.000	0.000
144	A	491	GLN	0	-0.004	-0.008	35.296	0.147	0.147	0.000	0.000	0.000	0.000
145	A	492	CYS	0	-0.034	-0.002	30.598	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	493	GLY	0	0.030	0.005	33.227	0.006	0.006	0.000	0.000	0.000	0.000
147	A	494	LEU	0	-0.034	-0.012	34.085	0.170	0.170	0.000	0.000	0.000	0.000
148	A	495	GLY	0	0.045	0.013	36.087	0.204	0.204	0.000	0.000	0.000	0.000
149	A	496	VAL	0	-0.024	-0.012	31.604	0.036	0.036	0.000	0.000	0.000	0.000
150	A	497	LEU	0	0.001	-0.004	34.855	0.142	0.142	0.000	0.000	0.000	0.000
151	A	498	PHE	0	-0.016	-0.021	37.996	0.247	0.247	0.000	0.000	0.000	0.000
152	A	499	ASN	0	-0.052	-0.035	36.178	0.130	0.130	0.000	0.000	0.000	0.000
153	A	500	LEU	0	-0.052	-0.013	35.704	0.108	0.108	0.000	0.000	0.000	0.000
154	A	501	SER	0	-0.067	-0.062	38.968	0.072	0.072	0.000	0.000	0.000	0.000
155	A	502	GLY	0	0.033	0.023	41.465	0.181	0.181	0.000	0.000	0.000	0.000
156	A	503	GLU	-1	-0.820	-0.854	42.847	-6.936	-6.936	0.000	0.000	0.000	0.000
157	A	504	TYR	0	0.080	0.013	38.761	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	505	ASP	-1	-0.850	-0.929	41.236	-7.192	-7.192	0.000	0.000	0.000	0.000
159	A	506	LYS	1	0.860	0.918	43.059	6.835	6.835	0.000	0.000	0.000	0.000
160	A	507	ALA	0	0.005	0.008	37.884	-0.102	-0.102	0.000	0.000	0.000	0.000
161	A	508	VAL	0	0.009	0.006	38.185	-0.249	-0.249	0.000	0.000	0.000	0.000
162	A	509	ASP	-1	-0.882	-0.923	38.759	-7.569	-7.569	0.000	0.000	0.000	0.000
163	A	510	CYS	0	-0.080	-0.023	37.824	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	511	PHE	0	0.020	-0.014	32.527	-0.255	-0.255	0.000	0.000	0.000	0.000
165	A	512	THR	0	-0.005	-0.013	34.671	-0.251	-0.251	0.000	0.000	0.000	0.000
166	A	513	ALA	0	-0.015	-0.001	36.901	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	514	ALA	0	0.005	0.004	32.737	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	515	LEU	0	-0.011	-0.010	30.651	-0.249	-0.249	0.000	0.000	0.000	0.000
169	A	516	SER	0	-0.101	-0.055	33.255	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	517	VAL	0	-0.027	-0.004	32.710	0.021	0.021	0.000	0.000	0.000	0.000
171	A	518	ARG	1	0.715	0.820	27.465	11.009	11.009	0.000	0.000	0.000	0.000
172	A	519	PRO	0	0.056	0.033	29.817	-0.257	-0.257	0.000	0.000	0.000	0.000
173	A	520	ASN	0	-0.013	-0.013	26.040	0.093	0.093	0.000	0.000	0.000	0.000
174	A	521	ASP	-1	-0.776	-0.878	25.258	-12.643	-12.643	0.000	0.000	0.000	0.000
175	A	522	TYR	0	0.003	-0.028	19.147	0.490	0.490	0.000	0.000	0.000	0.000
176	A	523	LEU	0	0.024	0.015	21.613	0.320	0.320	0.000	0.000	0.000	0.000
177	A	524	LEU	0	-0.079	-0.040	25.593	0.340	0.340	0.000	0.000	0.000	0.000
178	A	525	TRP	0	0.022	0.014	28.230	0.501	0.501	0.000	0.000	0.000	0.000
179	A	526	ASN	0	0.076	0.049	26.741	0.495	0.495	0.000	0.000	0.000	0.000
180	A	527	LYS	1	0.893	0.968	26.877	11.642	11.642	0.000	0.000	0.000	0.000
181	A	528	LEU	0	0.008	0.024	31.064	0.304	0.304	0.000	0.000	0.000	0.000
182	A	529	GLY	0	0.052	0.005	32.412	0.296	0.296	0.000	0.000	0.000	0.000
183	A	530	ALA	0	-0.003	-0.007	31.509	0.227	0.227	0.000	0.000	0.000	0.000
184	A	531	THR	0	-0.001	-0.008	33.540	0.280	0.280	0.000	0.000	0.000	0.000
185	A	532	LEU	0	-0.005	0.010	36.501	0.276	0.276	0.000	0.000	0.000	0.000
186	A	533	ALA	0	-0.007	-0.002	35.564	0.223	0.223	0.000	0.000	0.000	0.000
187	A	534	ASN	0	-0.038	-0.015	35.000	0.174	0.174	0.000	0.000	0.000	0.000
188	A	535	GLY	0	-0.036	-0.010	38.712	0.200	0.200	0.000	0.000	0.000	0.000
189	A	536	ASN	0	-0.077	-0.043	40.857	0.168	0.168	0.000	0.000	0.000	0.000
190	A	537	GLN	0	-0.044	-0.013	40.806	0.234	0.234	0.000	0.000	0.000	0.000
191	A	538	SER	0	0.041	-0.005	38.580	-0.256	-0.256	0.000	0.000	0.000	0.000
192	A	539	GLU	-1	-0.927	-0.951	38.109	-8.133	-8.133	0.000	0.000	0.000	0.000
193	A	540	GLU	-1	-0.864	-0.950	38.673	-7.821	-7.821	0.000	0.000	0.000	0.000
194	A	541	ALA	0	-0.039	-0.016	35.480	-0.240	-0.240	0.000	0.000	0.000	0.000
195	A	542	VAL	0	0.014	-0.002	33.984	-0.395	-0.395	0.000	0.000	0.000	0.000
196	A	543	ALA	0	-0.011	-0.001	33.310	-0.316	-0.316	0.000	0.000	0.000	0.000
197	A	544	ALA	0	-0.009	0.008	32.934	-0.213	-0.213	0.000	0.000	0.000	0.000
198	A	545	TYR	0	0.016	0.000	29.540	-0.435	-0.435	0.000	0.000	0.000	0.000
199	A	546	ARG	1	0.846	0.915	28.605	9.265	9.265	0.000	0.000	0.000	0.000
200	A	547	ARG	1	0.865	0.940	28.838	9.729	9.729	0.000	0.000	0.000	0.000
201	A	548	ALA	0	0.004	-0.012	26.108	-0.387	-0.387	0.000	0.000	0.000	0.000
202	A	549	LEU	0	-0.030	-0.019	23.793	-0.585	-0.585	0.000	0.000	0.000	0.000
203	A	550	GLU	-1	-0.898	-0.927	24.215	-10.717	-10.717	0.000	0.000	0.000	0.000
204	A	551	LEU	0	-0.080	-0.036	24.371	-0.327	-0.327	0.000	0.000	0.000	0.000
205	A	552	GLN	0	0.004	0.000	17.890	-0.750	-0.750	0.000	0.000	0.000	0.000
206	A	553	PRO	0	0.047	0.033	20.145	0.123	0.123	0.000	0.000	0.000	0.000
207	A	554	GLY	0	0.036	0.022	17.615	0.201	0.201	0.000	0.000	0.000	0.000
208	A	555	TYR	0	-0.058	-0.021	18.540	-0.247	-0.247	0.000	0.000	0.000	0.000
209	A	556	ILE	0	-0.004	-0.005	18.286	0.848	0.848	0.000	0.000	0.000	0.000
210	A	557	ARG	1	0.754	0.849	21.423	13.214	13.214	0.000	0.000	0.000	0.000
211	A	558	SER	0	-0.015	-0.019	24.058	0.653	0.653	0.000	0.000	0.000	0.000
212	A	559	ARG	1	0.829	0.914	22.318	13.746	13.746	0.000	0.000	0.000	0.000
213	A	560	TYR	0	-0.030	-0.021	25.580	0.384	0.384	0.000	0.000	0.000	0.000
214	A	561	ASN	0	0.012	-0.005	27.220	0.456	0.456	0.000	0.000	0.000	0.000
215	A	562	LEU	0	-0.015	0.002	28.864	0.443	0.443	0.000	0.000	0.000	0.000
216	A	563	GLY	0	0.053	0.025	29.691	0.348	0.348	0.000	0.000	0.000	0.000
217	A	564	ILE	0	0.006	-0.009	31.162	0.364	0.364	0.000	0.000	0.000	0.000
218	A	565	SER	0	0.004	-0.005	33.590	0.371	0.371	0.000	0.000	0.000	0.000
219	A	566	CYS	0	-0.039	-0.011	33.463	0.278	0.278	0.000	0.000	0.000	0.000
220	A	567	ILE	0	-0.050	-0.022	34.823	0.260	0.260	0.000	0.000	0.000	0.000
221	A	568	ASN	0	-0.035	-0.013	37.349	0.258	0.258	0.000	0.000	0.000	0.000
222	A	569	LEU	0	-0.017	-0.001	38.202	0.225	0.225	0.000	0.000	0.000	0.000
223	A	570	GLY	0	-0.012	0.000	40.581	0.134	0.134	0.000	0.000	0.000	0.000
224	A	571	ALA	0	-0.013	0.007	37.377	0.070	0.070	0.000	0.000	0.000	0.000
225	A	572	HIS	0	0.003	-0.019	36.241	-0.151	-0.151	0.000	0.000	0.000	0.000
226	A	573	ARG	1	0.881	0.939	33.433	8.928	8.928	0.000	0.000	0.000	0.000
227	A	574	GLU	-1	-0.745	-0.859	32.312	-9.718	-9.718	0.000	0.000	0.000	0.000
228	A	575	ALA	0	-0.005	0.008	31.359	-0.375	-0.375	0.000	0.000	0.000	0.000
229	A	576	VAL	0	-0.015	-0.011	30.342	-0.398	-0.398	0.000	0.000	0.000	0.000
230	A	577	GLU	-1	-0.836	-0.921	28.642	-10.191	-10.191	0.000	0.000	0.000	0.000
231	A	578	HIS	0	0.032	0.013	26.774	-0.877	-0.877	0.000	0.000	0.000	0.000
232	A	579	PHE	0	-0.030	-0.022	25.478	-0.578	-0.578	0.000	0.000	0.000	0.000
233	A	580	LEU	0	-0.035	-0.021	24.744	-0.605	-0.605	0.000	0.000	0.000	0.000
234	A	581	GLU	-1	-0.860	-0.930	22.700	-13.214	-13.214	0.000	0.000	0.000	0.000
235	A	582	ALA	0	-0.014	-0.010	20.792	-0.886	-0.886	0.000	0.000	0.000	0.000
236	A	583	LEU	0	0.036	0.012	19.795	-0.900	-0.900	0.000	0.000	0.000	0.000
237	A	584	ASN	0	0.000	-0.012	19.589	-1.006	-1.006	0.000	0.000	0.000	0.000
238	A	585	MET	0	-0.017	-0.009	16.213	-1.234	-1.234	0.000	0.000	0.000	0.000
239	A	586	GLN	0	0.018	0.000	14.883	-1.062	-1.062	0.000	0.000	0.000	0.000
240	A	587	ARG	1	0.875	0.942	15.296	13.981	13.981	0.000	0.000	0.000	0.000
241	A	588	LYS	1	0.854	0.919	13.667	17.247	17.247	0.000	0.000	0.000	0.000
242	A	589	SER	0	0.010	0.028	10.960	-2.528	-2.528	0.000	0.000	0.000	0.000
243	A	590	ARG	1	0.876	0.918	8.226	25.007	25.007	0.000	0.000	0.000	0.000
244	A	591	GLY	0	-0.002	-0.007	5.234	-1.229	-1.229	0.000	0.000	0.000	0.000
245	A	592	PRO	0	-0.012	0.013	3.846	-10.695	-9.891	0.030	-0.241	-0.593	0.000
246	A	593	ARG	1	0.915	0.923	2.127	18.411	19.755	10.173	-4.719	-6.798	-0.010
247	A	594	GLY	0	-0.021	-0.001	4.494	2.387	2.495	0.000	-0.028	-0.080	0.000
248	A	595	GLU	-1	-0.906	-0.936	8.188	-20.737	-20.737	0.000	0.000	0.000	0.000
249	A	596	GLY	0	-0.044	-0.017	10.319	-2.025	-2.025	0.000	0.000	0.000	0.000
250	A	597	GLY	0	0.018	0.016	12.813	0.150	0.150	0.000	0.000	0.000	0.000
251	A	598	ALA	0	-0.003	0.002	14.221	1.042	1.042	0.000	0.000	0.000	0.000
252	A	599	MET	0	-0.021	-0.009	17.889	-0.263	-0.263	0.000	0.000	0.000	0.000
253	A	600	SER	0	0.009	-0.005	20.458	0.092	0.092	0.000	0.000	0.000	0.000
254	A	601	GLU	-1	-0.816	-0.906	23.157	-11.971	-11.971	0.000	0.000	0.000	0.000
255	A	602	ASN	0	-0.011	-0.007	26.377	0.654	0.654	0.000	0.000	0.000	0.000
256	A	603	ILE	0	0.023	0.022	23.011	0.445	0.445	0.000	0.000	0.000	0.000
257	A	604	TRP	0	0.052	0.011	23.301	0.606	0.606	0.000	0.000	0.000	0.000
258	A	605	SER	0	-0.035	-0.024	27.891	0.449	0.449	0.000	0.000	0.000	0.000
259	A	606	THR	0	0.001	-0.004	30.576	0.452	0.452	0.000	0.000	0.000	0.000
260	A	607	LEU	0	-0.009	0.006	27.664	0.285	0.285	0.000	0.000	0.000	0.000
261	A	608	ARG	1	0.881	0.921	31.053	9.852	9.852	0.000	0.000	0.000	0.000
262	A	609	LEU	0	-0.001	0.012	33.455	0.320	0.320	0.000	0.000	0.000	0.000
263	A	610	ALA	0	0.028	0.005	33.677	0.281	0.281	0.000	0.000	0.000	0.000
264	A	611	LEU	0	-0.021	-0.019	31.946	0.226	0.226	0.000	0.000	0.000	0.000
265	A	612	SER	0	-0.041	-0.026	36.139	0.248	0.248	0.000	0.000	0.000	0.000
266	A	613	MET	0	-0.057	-0.015	39.079	0.171	0.171	0.000	0.000	0.000	0.000
267	A	614	LEU	0	-0.028	0.001	36.572	0.177	0.177	0.000	0.000	0.000	0.000
268	A	615	GLY	0	-0.002	0.002	40.088	0.121	0.121	0.000	0.000	0.000	0.000
269	A	616	GLN	0	-0.026	-0.011	37.394	-0.058	-0.058	0.000	0.000	0.000	0.000
270	A	617	SER	0	0.014	-0.006	37.992	-0.143	-0.143	0.000	0.000	0.000	0.000
271	A	618	ASP	-1	-0.877	-0.943	37.194	-8.601	-8.601	0.000	0.000	0.000	0.000
272	A	619	ALA	0	0.028	0.004	33.552	-0.249	-0.249	0.000	0.000	0.000	0.000
273	A	620	TYR	0	-0.030	-0.013	33.236	-0.295	-0.295	0.000	0.000	0.000	0.000
274	A	621	GLY	0	0.022	0.011	34.073	-0.199	-0.199	0.000	0.000	0.000	0.000
275	A	622	ALA	0	-0.006	0.001	30.549	-0.194	-0.194	0.000	0.000	0.000	0.000
276	A	623	ALA	0	0.005	-0.001	29.547	-0.404	-0.404	0.000	0.000	0.000	0.000
277	A	624	ASP	-1	-0.855	-0.918	29.998	-9.617	-9.617	0.000	0.000	0.000	0.000
278	A	625	ALA	0	-0.059	-0.018	30.112	-0.124	-0.124	0.000	0.000	0.000	0.000
279	A	626	ARG	1	0.801	0.886	25.074	11.268	11.268	0.000	0.000	0.000	0.000
280	A	627	ASP	-1	-0.799	-0.866	25.092	-11.985	-11.985	0.000	0.000	0.000	0.000
281	A	628	LEU	0	-0.026	-0.027	21.136	0.211	0.211	0.000	0.000	0.000	0.000
282	A	629	SER	0	-0.024	-0.006	23.397	-0.257	-0.257	0.000	0.000	0.000	0.000
283	A	630	THR	0	-0.007	-0.021	24.950	0.191	0.191	0.000	0.000	0.000	0.000
284	A	631	LEU	0	0.035	0.011	27.449	0.240	0.240	0.000	0.000	0.000	0.000
285	A	632	LEU	0	-0.035	-0.011	22.327	0.192	0.192	0.000	0.000	0.000	0.000
286	A	633	THR	0	-0.029	-0.022	26.779	0.141	0.141	0.000	0.000	0.000	0.000
287	A	634	MET	0	-0.064	-0.016	29.039	0.194	0.194	0.000	0.000	0.000	0.000
288	A	635	PHE	0	-0.049	-0.026	29.918	0.372	0.372	0.000	0.000	0.000	0.000
289	A	636	GLY	0	-0.021	0.013	30.321	0.038	0.038	0.000	0.000	0.000	0.000
290	A	637	LEU	0	0.016	0.006	24.891	-0.137	-0.137	0.000	0.000	0.000	0.000
291	A	638	PRO	0	-0.033	-0.009	22.453	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	639	GLN	0	-0.003	0.000	19.439	-1.563	-1.563	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:335:HIS)