FMO DATABASE

FMODB ID: 7279K

Calculation Name: 1JLN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JLN

Chain ID: A

ChEMBL ID:

UniProt ID: Q62132

Base Structure: X-ray

Registration Date: 2023-09-20

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	297
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4512376.047337
FMO2-HF: Nuclear repulsion	4392428.870148
FMO2-HF: Total energy	-119947.17719
FMO2-MP2: Total energy	-120291.518819

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:252:GLY)

Summations of interaction energy for fragment #1(A:252:GLY)

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.
-8.451	-5.084	16.561	-10.495	-9.429	-0.067

Interaction energy analysis for fragmet #1(A:252:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.041

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	254	PRO	0	0.004	-0.004	3.817	-0.643	1.858	-0.015	-1.459	-1.027	0.008
4	A	255	ARG	1	0.926	0.969	7.051	1.123	1.123	0.000	0.000	0.000	0.000
5	A	256	GLU	-1	-0.776	-0.891	2.600	-2.348	0.366	1.902	-2.486	-2.130	-0.024
6	A	257	LYS	1	0.857	0.913	5.382	-0.055	-0.037	-0.001	0.000	-0.017	0.000
7	A	258	VAL	0	-0.020	-0.022	8.281	0.004	0.004	0.000	0.000	0.000	0.000
8	A	259	ALA	0	0.029	0.014	5.231	0.051	0.051	0.000	0.000	0.000	0.000
9	A	260	MET	0	0.041	0.021	4.466	-0.142	-0.042	-0.001	-0.009	-0.090	0.000
10	A	261	GLU	-1	-0.837	-0.900	6.970	0.200	0.200	0.000	0.000	0.000	0.000
11	A	262	TYR	0	-0.030	-0.022	10.062	0.018	0.018	0.000	0.000	0.000	0.000
12	A	263	LEU	0	-0.044	-0.019	5.829	0.047	0.047	0.000	0.000	0.000	0.000
13	A	264	GLN	0	-0.055	-0.042	9.746	0.035	0.035	0.000	0.000	0.000	0.000
14	A	265	SER	0	-0.017	-0.004	12.176	0.054	0.054	0.000	0.000	0.000	0.000
15	A	266	ALA	0	-0.051	-0.011	13.965	0.006	0.006	0.000	0.000	0.000	0.000
16	A	267	SER	0	-0.059	-0.063	15.683	0.028	0.028	0.000	0.000	0.000	0.000
17	A	268	ARG	1	0.852	0.899	18.730	0.166	0.166	0.000	0.000	0.000	0.000
18	A	269	VAL	0	0.012	0.008	21.565	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	270	LEU	0	-0.083	-0.024	24.012	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	271	THR	0	0.051	-0.002	26.551	0.009	0.009	0.000	0.000	0.000	0.000
21	A	272	ARG	1	0.859	0.894	29.776	0.028	0.028	0.000	0.000	0.000	0.000
22	A	273	SER	0	0.004	-0.003	31.679	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	274	GLN	0	0.066	0.058	28.864	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	275	LEU	0	-0.031	-0.008	25.934	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	276	ARG	1	0.831	0.891	28.692	0.049	0.049	0.000	0.000	0.000	0.000
26	A	277	ASP	-1	-0.897	-0.950	31.180	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	278	VAL	0	-0.049	-0.037	24.750	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	279	VAL	0	-0.027	-0.017	26.666	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	280	ALA	0	-0.028	-0.001	28.503	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	281	SER	0	-0.014	-0.004	28.378	0.000	0.000	0.000	0.000	0.000	0.000
31	A	282	SER	0	0.017	0.036	26.488	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	283	HIS	0	-0.063	-0.048	26.257	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	284	LEU	0	0.018	-0.004	24.614	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	285	LEU	0	-0.006	0.009	21.704	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	286	GLN	0	0.030	0.009	19.597	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	287	SER	0	0.030	0.005	19.229	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	288	GLU	-1	-0.781	-0.849	18.227	-0.272	-0.272	0.000	0.000	0.000	0.000
38	A	289	PHE	0	-0.006	-0.018	14.292	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	290	MET	0	-0.076	-0.038	14.305	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	291	GLU	-1	-0.922	-0.933	14.037	-0.492	-0.492	0.000	0.000	0.000	0.000
41	A	292	ILE	0	-0.044	-0.009	9.941	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	293	PRO	0	-0.014	0.003	6.529	-0.176	-0.176	0.000	0.000	0.000	0.000
43	A	294	MET	0	-0.009	0.008	7.013	0.156	0.156	0.000	0.000	0.000	0.000
44	A	295	ASN	0	0.000	-0.007	2.109	-3.088	-3.070	4.409	-1.999	-2.427	-0.021
45	A	296	PHE	0	0.010	0.002	3.051	0.588	1.728	0.373	-0.493	-1.019	-0.002
46	A	297	VAL	0	0.020	0.025	1.862	-5.930	-9.813	9.880	-3.810	-2.187	-0.028
47	A	298	ASP	-1	-0.831	-0.919	3.744	-1.264	-1.163	0.000	0.003	-0.103	0.000
48	A	299	PRO	0	-0.040	-0.041	5.651	0.724	0.724	0.000	0.000	0.000	0.000
49	A	300	LYS	1	0.887	0.958	7.357	-0.279	-0.279	0.000	0.000	0.000	0.000
50	A	301	GLU	-1	-0.928	-0.963	3.880	5.627	6.010	0.005	-0.126	-0.261	-0.001
51	A	302	ILE	0	-0.046	-0.023	8.199	-0.138	-0.138	0.000	0.000	0.000	0.000
52	A	303	ASP	-1	-0.878	-0.936	10.573	0.261	0.261	0.000	0.000	0.000	0.000
53	A	304	ILE	0	-0.013	0.003	14.254	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	305	PRO	0	0.050	0.003	16.529	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	306	ARG	1	0.976	0.979	18.534	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	307	HIS	0	0.118	0.082	11.843	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	308	GLY	0	0.031	0.025	15.587	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	309	THR	0	-0.106	-0.073	16.486	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	310	LYS	1	0.829	0.902	18.133	-0.165	-0.165	0.000	0.000	0.000	0.000
60	A	311	ASN	0	0.075	0.091	13.550	0.046	0.046	0.000	0.000	0.000	0.000
61	A	312	ARG	1	0.746	0.817	16.126	0.038	0.038	0.000	0.000	0.000	0.000
62	A	313	TYR	0	-0.031	-0.034	14.220	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	314	LYS	1	0.826	0.888	13.357	0.077	0.077	0.000	0.000	0.000	0.000
64	A	315	THR	0	0.038	0.025	9.795	0.103	0.103	0.000	0.000	0.000	0.000
65	A	316	ILE	0	-0.007	0.021	8.596	-0.191	-0.191	0.000	0.000	0.000	0.000
66	A	317	LEU	0	-0.017	-0.001	7.577	0.160	0.160	0.000	0.000	0.000	0.000
67	A	318	PRO	0	-0.005	0.005	7.974	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	319	ASN	0	0.074	0.032	3.589	-1.465	-1.190	0.009	-0.116	-0.168	0.001
69	A	320	PRO	0	0.018	-0.004	6.295	-0.510	-0.510	0.000	0.000	0.000	0.000
70	A	321	LEU	0	-0.010	0.001	7.002	-0.359	-0.359	0.000	0.000	0.000	0.000
71	A	322	SER	0	0.028	0.021	9.656	-0.185	-0.185	0.000	0.000	0.000	0.000
72	A	323	ARG	1	0.909	0.974	11.281	-0.872	-0.872	0.000	0.000	0.000	0.000
73	A	324	VAL	0	0.003	0.007	12.752	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	325	CYS	0	-0.073	-0.029	16.201	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	326	LEU	0	-0.014	0.007	18.336	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	327	ARG	1	0.924	0.956	20.156	-0.323	-0.323	0.000	0.000	0.000	0.000
77	A	328	PRO	0	-0.004	0.020	24.769	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	329	LYS	1	0.964	0.955	27.708	-0.123	-0.123	0.000	0.000	0.000	0.000
79	A	330	ASN	0	-0.020	-0.016	29.930	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	331	ILE	0	-0.005	0.006	27.247	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	332	THR	0	0.070	0.024	27.055	0.010	0.010	0.000	0.000	0.000	0.000
82	A	333	ASP	-1	-0.826	-0.893	24.830	0.155	0.155	0.000	0.000	0.000	0.000
83	A	334	SER	0	0.052	0.062	21.233	0.012	0.012	0.000	0.000	0.000	0.000
84	A	335	LEU	0	0.019	0.003	19.070	0.028	0.028	0.000	0.000	0.000	0.000
85	A	336	SER	0	-0.058	-0.056	21.261	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	337	THR	0	-0.113	-0.054	20.174	0.008	0.008	0.000	0.000	0.000	0.000
87	A	338	TYR	0	-0.055	-0.061	13.055	0.071	0.071	0.000	0.000	0.000	0.000
88	A	339	ILE	0	0.052	0.015	16.640	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	340	ASN	0	-0.051	-0.027	12.298	0.083	0.083	0.000	0.000	0.000	0.000
90	A	341	ALA	0	0.026	0.010	14.106	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	342	ASN	0	-0.003	0.004	9.644	-0.099	-0.099	0.000	0.000	0.000	0.000
92	A	343	TYR	0	-0.040	-0.045	13.223	-0.096	-0.096	0.000	0.000	0.000	0.000
93	A	344	ILE	0	-0.040	-0.027	12.495	0.055	0.055	0.000	0.000	0.000	0.000
94	A	345	ARG	1	0.821	0.888	11.372	-0.392	-0.392	0.000	0.000	0.000	0.000
95	A	346	GLY	0	-0.010	-0.023	16.285	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	347	TYR	0	-0.026	-0.049	18.947	0.010	0.010	0.000	0.000	0.000	0.000
97	A	348	SER	0	-0.005	0.001	20.973	0.013	0.013	0.000	0.000	0.000	0.000
98	A	349	GLY	0	-0.002	0.007	17.558	0.017	0.017	0.000	0.000	0.000	0.000
99	A	350	LYS	1	0.913	0.974	18.541	-0.112	-0.112	0.000	0.000	0.000	0.000
100	A	351	GLU	-1	-0.840	-0.947	16.483	0.424	0.424	0.000	0.000	0.000	0.000
101	A	352	LYS	1	0.802	0.907	17.749	-0.353	-0.353	0.000	0.000	0.000	0.000
102	A	353	ALA	0	0.022	0.039	18.983	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	354	PHE	0	0.024	-0.009	18.039	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	355	ILE	0	0.005	0.008	16.850	0.051	0.051	0.000	0.000	0.000	0.000
105	A	356	ALA	0	-0.012	0.024	13.972	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	357	THR	0	-0.026	-0.053	15.091	0.049	0.049	0.000	0.000	0.000	0.000
107	A	358	GLN	0	-0.002	0.010	15.795	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	359	GLY	0	0.041	0.006	17.419	0.021	0.021	0.000	0.000	0.000	0.000
109	A	360	PRO	0	0.001	0.003	20.815	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	361	MET	0	0.037	0.041	20.139	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	362	ILE	0	0.034	0.009	23.591	0.013	0.013	0.000	0.000	0.000	0.000
112	A	363	ASN	0	-0.035	-0.034	22.186	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	364	THR	0	0.047	0.018	20.202	0.006	0.006	0.000	0.000	0.000	0.000
114	A	365	VAL	0	-0.030	0.008	23.415	0.011	0.011	0.000	0.000	0.000	0.000
115	A	366	ASN	0	0.032	-0.006	26.203	0.001	0.001	0.000	0.000	0.000	0.000
116	A	367	ASP	-1	-0.823	-0.890	21.908	0.142	0.142	0.000	0.000	0.000	0.000
117	A	368	PHE	0	0.031	0.000	21.694	0.017	0.017	0.000	0.000	0.000	0.000
118	A	369	TRP	0	0.046	0.011	23.572	0.008	0.008	0.000	0.000	0.000	0.000
119	A	370	GLN	0	0.006	0.005	24.664	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	371	MET	0	-0.029	0.001	19.494	0.024	0.024	0.000	0.000	0.000	0.000
121	A	372	VAL	0	0.033	0.008	23.436	0.006	0.006	0.000	0.000	0.000	0.000
122	A	373	TRP	0	0.019	0.009	25.669	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	374	GLN	0	-0.107	-0.073	21.726	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	375	GLU	-1	-0.782	-0.885	21.451	0.298	0.298	0.000	0.000	0.000	0.000
125	A	376	ASP	-1	-0.735	-0.850	24.782	0.105	0.105	0.000	0.000	0.000	0.000
126	A	377	SER	0	-0.017	-0.005	23.799	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	378	PRO	0	0.007	0.015	26.321	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	379	VAL	0	0.004	-0.006	26.949	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	380	ILE	0	-0.035	-0.003	24.630	0.011	0.011	0.000	0.000	0.000	0.000
130	A	381	VAL	0	0.024	0.011	23.754	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	382	MET	0	-0.042	-0.007	23.571	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	383	ILE	0	-0.007	-0.007	22.020	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	384	THR	0	0.009	-0.022	23.306	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	385	LYS	1	0.821	0.930	25.456	0.109	0.109	0.000	0.000	0.000	0.000
135	A	386	LEU	0	0.039	0.017	26.824	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	387	LYS	1	0.954	0.970	27.471	0.069	0.069	0.000	0.000	0.000	0.000
137	A	388	GLU	-1	-0.731	-0.830	25.512	-0.117	-0.117	0.000	0.000	0.000	0.000
138	A	389	LYS	1	0.959	0.991	27.537	0.105	0.105	0.000	0.000	0.000	0.000
139	A	390	ASN	0	-0.026	-0.039	26.013	0.016	0.016	0.000	0.000	0.000	0.000
140	A	391	GLU	-1	-0.816	-0.884	25.004	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	392	LYS	1	0.888	0.967	22.447	0.152	0.152	0.000	0.000	0.000	0.000
142	A	393	CYS	0	-0.008	0.010	22.468	0.000	0.000	0.000	0.000	0.000	0.000
143	A	394	VAL	0	0.018	0.032	24.610	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	395	LEU	0	-0.005	0.001	27.220	0.002	0.002	0.000	0.000	0.000	0.000
145	A	396	TYR	0	-0.021	-0.047	25.517	0.007	0.007	0.000	0.000	0.000	0.000
146	A	397	TRP	0	0.010	0.009	28.333	0.009	0.009	0.000	0.000	0.000	0.000
147	A	398	PRO	0	-0.019	0.010	32.094	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	399	GLU	-1	-0.870	-0.945	35.880	0.005	0.005	0.000	0.000	0.000	0.000
149	A	400	LYS	1	0.943	0.958	38.704	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	401	ARG	1	0.880	0.925	38.720	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	402	GLY	0	0.034	0.025	36.114	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	403	ILE	0	-0.041	-0.010	35.579	0.004	0.004	0.000	0.000	0.000	0.000
153	A	404	TYR	0	0.060	0.024	30.346	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	405	GLY	0	0.009	0.017	31.159	0.009	0.009	0.000	0.000	0.000	0.000
155	A	406	LYS	1	0.838	0.911	29.476	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	407	VAL	0	-0.002	0.002	29.709	0.002	0.002	0.000	0.000	0.000	0.000
157	A	408	GLU	-1	-0.811	-0.872	33.015	0.043	0.043	0.000	0.000	0.000	0.000
158	A	409	VAL	0	0.034	0.022	32.650	0.003	0.003	0.000	0.000	0.000	0.000
159	A	410	LEU	0	-0.035	-0.036	35.107	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	411	VAL	0	0.021	0.019	35.909	0.002	0.002	0.000	0.000	0.000	0.000
161	A	412	THR	0	-0.059	-0.047	38.256	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	413	GLY	0	0.011	0.012	39.431	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	414	VAL	0	-0.041	-0.028	37.875	0.002	0.002	0.000	0.000	0.000	0.000
164	A	415	THR	0	0.015	0.020	37.980	0.000	0.000	0.000	0.000	0.000	0.000
165	A	416	GLU	-1	-0.825	-0.897	37.869	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	417	CYS	0	-0.041	-0.027	36.268	0.003	0.003	0.000	0.000	0.000	0.000
167	A	418	ASP	-1	-0.762	-0.863	34.838	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	419	ASN	0	-0.070	-0.033	32.657	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	420	TYR	0	-0.038	-0.073	31.234	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	421	THR	0	-0.064	-0.033	33.154	0.000	0.000	0.000	0.000	0.000	0.000
171	A	422	ILE	0	-0.010	-0.007	33.210	0.002	0.002	0.000	0.000	0.000	0.000
172	A	423	ARG	1	0.954	0.977	33.721	0.002	0.002	0.000	0.000	0.000	0.000
173	A	424	ASN	0	-0.015	0.003	34.141	0.002	0.002	0.000	0.000	0.000	0.000
174	A	425	LEU	0	-0.019	-0.018	31.261	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	426	VAL	0	-0.009	-0.005	35.324	0.004	0.004	0.000	0.000	0.000	0.000
176	A	427	LEU	0	0.020	0.012	30.086	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	428	LYS	1	0.844	0.900	34.668	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	429	GLN	0	-0.008	0.001	30.856	0.001	0.001	0.000	0.000	0.000	0.000
179	A	430	GLY	0	-0.023	-0.012	36.409	0.003	0.003	0.000	0.000	0.000	0.000
180	A	431	SER	0	-0.030	-0.021	39.878	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	432	HIS	0	0.003	0.015	36.523	0.000	0.000	0.000	0.000	0.000	0.000
182	A	433	THR	0	-0.019	-0.025	37.165	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	434	GLN	0	0.014	0.014	29.954	0.000	0.000	0.000	0.000	0.000	0.000
184	A	435	HIS	0	0.043	0.028	34.425	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	436	VAL	0	0.000	0.001	29.017	0.006	0.006	0.000	0.000	0.000	0.000
186	A	437	LYS	1	0.834	0.918	31.154	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	438	HIS	0	-0.030	-0.022	27.973	0.002	0.002	0.000	0.000	0.000	0.000
188	A	439	TYR	0	0.025	-0.004	28.494	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	440	TRP	0	-0.066	-0.050	28.368	0.000	0.000	0.000	0.000	0.000	0.000
190	A	441	TYR	0	0.032	0.010	27.314	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	442	THR	0	-0.033	-0.031	28.251	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	443	SER	0	0.005	0.001	30.618	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	444	TRP	0	0.016	0.016	22.232	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	445	PRO	0	-0.001	-0.003	28.027	0.001	0.001	0.000	0.000	0.000	0.000
195	A	446	ASP	-1	-0.864	-0.936	27.133	-0.116	-0.116	0.000	0.000	0.000	0.000
196	A	447	HIS	0	-0.059	-0.032	26.461	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	448	LYS	1	0.860	0.925	26.085	0.108	0.108	0.000	0.000	0.000	0.000
198	A	449	THR	0	0.007	0.012	23.333	0.000	0.000	0.000	0.000	0.000	0.000
199	A	450	PRO	0	-0.003	-0.016	25.956	0.006	0.006	0.000	0.000	0.000	0.000
200	A	451	ASP	-1	-0.819	-0.877	28.919	-0.111	-0.111	0.000	0.000	0.000	0.000
201	A	452	SER	0	0.025	0.008	31.847	0.002	0.002	0.000	0.000	0.000	0.000
202	A	453	ALA	0	0.026	0.012	28.509	0.000	0.000	0.000	0.000	0.000	0.000
203	A	454	GLN	0	-0.039	-0.028	29.962	0.009	0.009	0.000	0.000	0.000	0.000
204	A	455	PRO	0	0.039	0.027	31.047	0.005	0.005	0.000	0.000	0.000	0.000
205	A	456	LEU	0	-0.021	-0.007	24.108	0.005	0.005	0.000	0.000	0.000	0.000
206	A	457	LEU	0	0.006	-0.007	27.846	0.008	0.008	0.000	0.000	0.000	0.000
207	A	458	GLN	0	-0.056	-0.023	29.916	0.010	0.010	0.000	0.000	0.000	0.000
208	A	459	LEU	0	0.032	0.022	26.789	0.005	0.005	0.000	0.000	0.000	0.000
209	A	460	MET	0	-0.058	-0.029	26.020	0.005	0.005	0.000	0.000	0.000	0.000
210	A	461	LEU	0	0.002	-0.006	28.252	0.008	0.008	0.000	0.000	0.000	0.000
211	A	462	ASP	-1	-0.808	-0.868	31.476	0.000	0.000	0.000	0.000	0.000	0.000
212	A	463	VAL	0	-0.053	-0.039	25.966	0.008	0.008	0.000	0.000	0.000	0.000
213	A	464	GLU	-1	-0.849	-0.911	26.126	0.044	0.044	0.000	0.000	0.000	0.000
214	A	465	GLU	-1	-0.922	-0.949	29.615	0.022	0.022	0.000	0.000	0.000	0.000
215	A	466	ASP	-1	-0.791	-0.854	30.413	0.035	0.035	0.000	0.000	0.000	0.000
216	A	467	ARG	1	0.800	0.878	23.236	-0.053	-0.053	0.000	0.000	0.000	0.000
217	A	468	LEU	0	-0.006	-0.001	29.466	0.008	0.008	0.000	0.000	0.000	0.000
218	A	469	ALA	0	-0.021	0.011	32.227	0.003	0.003	0.000	0.000	0.000	0.000
219	A	470	SER	0	-0.097	-0.063	30.158	0.002	0.002	0.000	0.000	0.000	0.000
220	A	471	GLU	-1	-0.921	-0.953	30.318	0.086	0.086	0.000	0.000	0.000	0.000
221	A	472	GLY	0	-0.060	-0.031	29.845	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	473	ARG	1	0.730	0.847	29.230	-0.083	-0.083	0.000	0.000	0.000	0.000
223	A	474	GLY	0	-0.001	0.007	25.261	0.009	0.009	0.000	0.000	0.000	0.000
224	A	475	PRO	0	-0.062	-0.022	20.701	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	476	VAL	0	0.026	0.021	22.755	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	477	VAL	0	-0.037	-0.018	20.811	0.009	0.009	0.000	0.000	0.000	0.000
227	A	478	VAL	0	0.005	0.005	19.278	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	479	HIS	0	0.031	0.023	18.991	0.019	0.019	0.000	0.000	0.000	0.000
229	A	480	CYM	-1	-0.831	-0.814	18.572	-0.154	-0.154	0.000	0.000	0.000	0.000
230	A	481	SER	0	-0.034	-0.027	19.730	0.007	0.007	0.000	0.000	0.000	0.000
231	A	482	ALA	0	0.028	-0.010	14.348	0.023	0.023	0.000	0.000	0.000	0.000
232	A	483	GLY	0	0.050	0.006	14.436	0.010	0.010	0.000	0.000	0.000	0.000
233	A	484	ILE	0	0.015	0.004	10.835	0.046	0.046	0.000	0.000	0.000	0.000
234	A	485	GLY	0	0.027	0.030	14.047	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	486	ARG	1	0.855	0.912	16.570	0.152	0.152	0.000	0.000	0.000	0.000
236	A	487	THR	0	0.032	-0.047	16.270	0.026	0.026	0.000	0.000	0.000	0.000
237	A	488	GLY	0	0.066	0.026	15.326	0.028	0.028	0.000	0.000	0.000	0.000
238	A	489	CYS	0	-0.078	-0.038	16.120	0.006	0.006	0.000	0.000	0.000	0.000
239	A	490	PHE	0	0.030	0.021	19.324	0.012	0.012	0.000	0.000	0.000	0.000
240	A	491	ILE	0	0.034	0.029	16.956	0.012	0.012	0.000	0.000	0.000	0.000
241	A	492	ALA	0	0.033	0.018	17.077	0.014	0.014	0.000	0.000	0.000	0.000
242	A	493	THR	0	-0.026	-0.029	18.792	0.005	0.005	0.000	0.000	0.000	0.000
243	A	494	SER	0	0.024	-0.007	22.189	0.010	0.010	0.000	0.000	0.000	0.000
244	A	495	ILE	0	-0.044	-0.016	17.823	0.011	0.011	0.000	0.000	0.000	0.000
245	A	496	GLY	0	0.021	0.001	21.841	0.004	0.004	0.000	0.000	0.000	0.000
246	A	497	CYS	0	-0.038	-0.030	23.111	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	498	GLN	0	-0.048	-0.022	25.037	0.005	0.005	0.000	0.000	0.000	0.000
248	A	499	GLN	0	-0.003	-0.005	22.874	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	500	LEU	0	-0.025	-0.003	26.050	0.000	0.000	0.000	0.000	0.000	0.000
250	A	501	LYS	1	0.902	0.949	28.663	0.005	0.005	0.000	0.000	0.000	0.000
251	A	502	GLU	-1	-0.899	-0.950	28.877	0.039	0.039	0.000	0.000	0.000	0.000
252	A	503	GLU	-1	-0.808	-0.871	25.826	0.010	0.010	0.000	0.000	0.000	0.000
253	A	504	GLY	0	-0.040	-0.002	30.181	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	505	VAL	0	-0.051	-0.033	26.591	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	506	VAL	0	0.001	-0.007	22.785	0.005	0.005	0.000	0.000	0.000	0.000
256	A	507	ASP	-1	-0.740	-0.831	19.665	-0.128	-0.128	0.000	0.000	0.000	0.000
257	A	508	ALA	0	0.005	-0.010	19.443	0.001	0.001	0.000	0.000	0.000	0.000
258	A	509	LEU	0	0.024	0.025	15.237	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	510	SER	0	0.070	0.035	15.069	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	511	ILE	0	-0.026	-0.006	14.729	0.013	0.013	0.000	0.000	0.000	0.000
261	A	512	VAL	0	-0.018	-0.022	12.707	0.018	0.018	0.000	0.000	0.000	0.000
262	A	513	CYS	0	-0.042	-0.008	10.754	-0.097	-0.097	0.000	0.000	0.000	0.000
263	A	514	GLN	0	0.049	0.022	9.858	0.102	0.102	0.000	0.000	0.000	0.000
264	A	515	LEU	0	0.017	0.003	10.805	0.095	0.095	0.000	0.000	0.000	0.000
265	A	516	ARG	1	0.770	0.881	7.062	0.959	0.959	0.000	0.000	0.000	0.000
266	A	517	VAL	0	-0.011	0.000	6.268	-0.054	-0.054	0.000	0.000	0.000	0.000
267	A	518	ASP	-1	-0.799	-0.856	6.970	0.946	0.946	0.000	0.000	0.000	0.000
268	A	519	ARG	1	0.772	0.869	8.045	0.144	0.144	0.000	0.000	0.000	0.000
269	A	520	GLY	0	0.046	0.021	5.763	-0.258	-0.258	0.000	0.000	0.000	0.000
270	A	521	GLY	0	0.003	-0.020	6.374	0.182	0.182	0.000	0.000	0.000	0.000
271	A	522	MET	0	-0.093	-0.023	9.253	0.113	0.113	0.000	0.000	0.000	0.000
272	A	523	VAL	0	-0.022	0.007	11.756	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	524	GLN	0	0.029	-0.010	11.422	-0.106	-0.106	0.000	0.000	0.000	0.000
274	A	525	THR	0	-0.039	-0.042	14.179	-0.058	-0.058	0.000	0.000	0.000	0.000
275	A	526	SER	0	0.094	0.030	17.116	0.004	0.004	0.000	0.000	0.000	0.000
276	A	527	GLU	-1	-0.809	-0.873	19.042	-0.303	-0.303	0.000	0.000	0.000	0.000
277	A	528	GLN	0	-0.005	-0.008	17.283	0.013	0.013	0.000	0.000	0.000	0.000
278	A	529	TYR	0	0.002	-0.028	16.702	0.026	0.026	0.000	0.000	0.000	0.000
279	A	530	GLU	-1	-0.892	-0.941	19.226	-0.202	-0.202	0.000	0.000	0.000	0.000
280	A	531	PHE	0	-0.008	-0.015	22.763	0.027	0.027	0.000	0.000	0.000	0.000
281	A	532	VAL	0	0.015	0.015	19.114	0.019	0.019	0.000	0.000	0.000	0.000
282	A	533	HIS	1	0.880	0.933	19.898	0.221	0.221	0.000	0.000	0.000	0.000
283	A	534	HIS	0	0.063	0.033	24.376	0.024	0.024	0.000	0.000	0.000	0.000
284	A	535	ALA	0	-0.029	-0.019	25.223	0.014	0.014	0.000	0.000	0.000	0.000
285	A	536	LEU	0	0.006	0.000	22.531	0.012	0.012	0.000	0.000	0.000	0.000
286	A	537	CYS	0	-0.020	0.000	26.959	0.010	0.010	0.000	0.000	0.000	0.000
287	A	538	LEU	0	-0.044	-0.007	29.966	0.008	0.008	0.000	0.000	0.000	0.000
288	A	539	PHE	0	0.030	0.011	29.382	0.008	0.008	0.000	0.000	0.000	0.000
289	A	540	GLU	-1	-0.774	-0.870	30.657	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	541	SER	0	-0.080	-0.048	32.407	0.005	0.005	0.000	0.000	0.000	0.000
291	A	542	ARG	1	0.930	0.966	34.051	0.043	0.043	0.000	0.000	0.000	0.000
292	A	543	LEU	0	-0.057	-0.004	31.884	0.006	0.006	0.000	0.000	0.000	0.000
293	A	544	SER	0	0.024	0.014	36.420	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	545	PRO	0	0.000	-0.022	38.329	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	546	GLU	-1	-0.833	-0.912	35.372	-0.040	-0.040	0.000	0.000	0.000	0.000
296	A	547	THR	0	-0.062	-0.030	39.350	0.001	0.001	0.000	0.000	0.000	0.000
297	A	548	VAL	0	0.020	0.024	42.055	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:252:GLY)