FMO DATABASE

FMODB ID: 2JQYR

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	OptAll
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	-4511942.201947
FMO2-HF: Nuclear repulsion	4391994.525804
FMO2-HF: Total energy	-119947.676144
FMO2-MP2: Total energy	-120291.917584

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.
-10.486	-6.058	15.237	-10.225	-9.439	-0.076

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 : 0.075 / q_NPA : 0.053

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	-0.019	-0.014	3.889	-0.358	1.886	-0.011	-1.351	-0.882	0.006
4	A	255	ARG	1	0.921	0.960	6.749	1.183	1.183	0.000	0.000	0.000	0.000
5	A	256	GLU	-1	-0.799	-0.889	2.530	-3.850	-1.200	2.096	-2.624	-2.122	-0.026
6	A	257	LYS	1	0.827	0.911	5.451	0.031	0.031	0.000	0.000	0.000	0.000
7	A	258	VAL	0	-0.009	-0.011	8.599	0.004	0.004	0.000	0.000	0.000	0.000
8	A	259	ALA	0	0.011	0.009	5.629	0.056	0.056	0.000	0.000	0.000	0.000
9	A	260	MET	0	0.049	0.021	4.675	-0.002	0.083	-0.001	-0.005	-0.078	0.000
10	A	261	GLU	-1	-0.799	-0.901	7.423	0.106	0.106	0.000	0.000	0.000	0.000
11	A	262	TYR	0	-0.031	-0.030	10.561	0.035	0.035	0.000	0.000	0.000	0.000
12	A	263	LEU	0	-0.035	-0.024	5.802	0.055	0.055	0.000	0.000	0.000	0.000
13	A	264	GLN	0	-0.048	-0.031	9.336	0.097	0.097	0.000	0.000	0.000	0.000
14	A	265	SER	0	-0.032	-0.017	12.305	0.080	0.080	0.000	0.000	0.000	0.000
15	A	266	ALA	0	-0.033	-0.001	14.002	0.018	0.018	0.000	0.000	0.000	0.000
16	A	267	SER	0	-0.054	-0.053	15.712	0.032	0.032	0.000	0.000	0.000	0.000
17	A	268	ARG	1	0.849	0.891	18.968	0.212	0.212	0.000	0.000	0.000	0.000
18	A	269	VAL	0	0.004	0.003	21.520	0.000	0.000	0.000	0.000	0.000	0.000
19	A	270	LEU	0	-0.084	-0.023	24.056	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	271	THR	0	0.049	-0.010	26.671	0.009	0.009	0.000	0.000	0.000	0.000
21	A	272	ARG	1	0.793	0.856	29.945	0.047	0.047	0.000	0.000	0.000	0.000
22	A	273	SER	0	-0.024	-0.021	31.671	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	274	GLN	0	0.067	0.056	29.118	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	275	LEU	0	-0.034	-0.017	25.851	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	276	ARG	1	0.822	0.886	28.713	0.067	0.067	0.000	0.000	0.000	0.000
26	A	277	ASP	-1	-0.898	-0.950	31.322	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	278	VAL	0	-0.049	-0.033	24.942	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	279	VAL	0	-0.016	-0.012	26.861	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	280	ALA	0	-0.030	-0.003	28.700	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	281	SER	0	-0.019	-0.016	28.031	0.003	0.003	0.000	0.000	0.000	0.000
31	A	282	SER	0	0.002	0.018	26.325	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	283	HIS	0	-0.033	-0.030	26.160	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	284	LEU	0	0.018	0.011	24.557	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	285	LEU	0	-0.003	0.012	21.892	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	286	GLN	0	0.019	-0.007	19.280	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	287	SER	0	-0.008	-0.014	19.289	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	288	GLU	-1	-0.762	-0.844	18.472	-0.319	-0.319	0.000	0.000	0.000	0.000
38	A	289	PHE	0	-0.015	-0.016	14.066	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	290	MET	0	-0.074	-0.030	14.457	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	291	GLU	-1	-0.895	-0.905	14.381	-0.544	-0.544	0.000	0.000	0.000	0.000
41	A	292	ILE	0	-0.027	0.001	10.103	-0.128	-0.128	0.000	0.000	0.000	0.000
42	A	293	PRO	0	-0.008	0.003	6.725	-0.180	-0.180	0.000	0.000	0.000	0.000
43	A	294	MET	0	0.011	0.018	7.090	0.129	0.129	0.000	0.000	0.000	0.000
44	A	295	ASN	0	0.006	0.008	1.965	-4.330	-5.938	7.363	-3.001	-2.754	-0.027
45	A	296	PHE	0	0.008	0.002	3.147	0.886	1.934	0.336	-0.384	-1.000	-0.002
46	A	297	VAL	0	0.000	0.023	2.023	-5.924	-6.899	5.420	-2.493	-1.952	-0.027
47	A	298	ASP	-1	-0.833	-0.920	3.756	-1.266	-1.197	0.000	0.007	-0.076	0.000
48	A	299	PRO	0	-0.027	-0.038	5.547	0.639	0.639	0.000	0.000	0.000	0.000
49	A	300	LYS	1	0.890	0.957	7.005	-0.574	-0.574	0.000	0.000	0.000	0.000
50	A	301	GLU	-1	-0.874	-0.945	3.689	6.772	7.254	0.009	-0.173	-0.318	-0.001
51	A	302	ILE	0	-0.063	-0.023	8.027	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	303	ASP	-1	-0.881	-0.944	10.669	0.280	0.280	0.000	0.000	0.000	0.000
53	A	304	ILE	0	-0.016	-0.011	13.836	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	305	PRO	0	0.032	0.010	16.371	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	306	ARG	1	0.980	0.982	18.286	-0.173	-0.173	0.000	0.000	0.000	0.000
56	A	307	HIS	0	0.075	0.060	12.045	-0.120	-0.120	0.000	0.000	0.000	0.000
57	A	308	GLY	0	0.031	0.019	15.715	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	309	THR	0	-0.074	-0.059	16.554	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	310	LYS	1	0.825	0.902	17.947	-0.219	-0.219	0.000	0.000	0.000	0.000
60	A	311	ASN	0	0.068	0.089	13.255	0.025	0.025	0.000	0.000	0.000	0.000
61	A	312	ARG	1	0.753	0.830	15.964	0.013	0.013	0.000	0.000	0.000	0.000
62	A	313	TYR	0	-0.036	-0.039	14.034	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	314	LYS	1	0.818	0.890	12.986	0.016	0.016	0.000	0.000	0.000	0.000
64	A	315	THR	0	0.057	0.033	9.448	0.117	0.117	0.000	0.000	0.000	0.000
65	A	316	ILE	0	-0.013	0.015	8.237	-0.167	-0.167	0.000	0.000	0.000	0.000
66	A	317	LEU	0	-0.013	0.008	7.345	0.147	0.147	0.000	0.000	0.000	0.000
67	A	318	PRO	0	-0.010	0.002	7.752	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	319	ASN	0	0.074	0.022	3.514	-1.893	-1.460	0.025	-0.201	-0.257	0.001
69	A	320	PRO	0	0.017	-0.001	6.250	-0.577	-0.577	0.000	0.000	0.000	0.000
70	A	321	LEU	0	-0.020	-0.004	6.514	-0.380	-0.380	0.000	0.000	0.000	0.000
71	A	322	SER	0	0.034	0.015	9.272	-0.199	-0.199	0.000	0.000	0.000	0.000
72	A	323	ARG	1	0.847	0.945	11.013	-0.931	-0.931	0.000	0.000	0.000	0.000
73	A	324	VAL	0	0.010	0.010	12.440	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	325	CYS	0	-0.067	-0.029	15.718	0.012	0.012	0.000	0.000	0.000	0.000
75	A	326	LEU	0	-0.050	-0.009	18.026	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	327	ARG	1	0.891	0.931	19.964	-0.332	-0.332	0.000	0.000	0.000	0.000
77	A	328	PRO	0	-0.010	0.010	24.604	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	329	LYS	1	0.985	0.974	27.536	-0.135	-0.135	0.000	0.000	0.000	0.000
79	A	330	ASN	0	-0.039	-0.026	29.876	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	331	ILE	0	-0.009	0.000	27.173	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	332	THR	0	0.056	0.018	27.195	0.011	0.011	0.000	0.000	0.000	0.000
82	A	333	ASP	-1	-0.831	-0.895	24.821	0.202	0.202	0.000	0.000	0.000	0.000
83	A	334	SER	0	0.071	0.051	20.349	0.010	0.010	0.000	0.000	0.000	0.000
84	A	335	LEU	0	-0.004	0.003	19.206	0.034	0.034	0.000	0.000	0.000	0.000
85	A	336	SER	0	-0.053	-0.043	20.792	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	337	THR	0	-0.065	-0.032	19.774	0.008	0.008	0.000	0.000	0.000	0.000
87	A	338	TYR	0	-0.047	-0.056	12.797	0.082	0.082	0.000	0.000	0.000	0.000
88	A	339	ILE	0	0.056	0.015	16.530	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	340	ASN	0	-0.041	-0.027	12.053	0.083	0.083	0.000	0.000	0.000	0.000
90	A	341	ALA	0	0.025	0.014	13.971	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	342	ASN	0	-0.006	-0.001	9.316	-0.080	-0.080	0.000	0.000	0.000	0.000
92	A	343	TYR	0	0.000	-0.034	13.064	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	344	ILE	0	-0.036	-0.012	12.258	0.056	0.056	0.000	0.000	0.000	0.000
94	A	345	ARG	1	0.832	0.901	11.364	-0.261	-0.261	0.000	0.000	0.000	0.000
95	A	346	GLY	0	0.010	-0.021	16.306	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	347	TYR	0	-0.016	-0.038	18.935	0.002	0.002	0.000	0.000	0.000	0.000
97	A	348	SER	0	-0.012	-0.004	21.480	0.018	0.018	0.000	0.000	0.000	0.000
98	A	349	GLY	0	0.003	0.016	17.620	0.015	0.015	0.000	0.000	0.000	0.000
99	A	350	LYS	1	0.864	0.940	18.445	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	351	GLU	-1	-0.798	-0.926	16.020	0.372	0.372	0.000	0.000	0.000	0.000
101	A	352	LYS	1	0.811	0.899	18.023	-0.348	-0.348	0.000	0.000	0.000	0.000
102	A	353	ALA	0	-0.002	0.031	18.736	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	354	PHE	0	0.021	-0.006	17.881	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	355	ILE	0	-0.014	-0.013	16.737	0.051	0.051	0.000	0.000	0.000	0.000
105	A	356	ALA	0	0.005	0.032	13.871	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	357	THR	0	-0.037	-0.050	14.698	0.059	0.059	0.000	0.000	0.000	0.000
107	A	358	GLN	0	-0.014	-0.003	15.659	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	359	GLY	0	0.047	0.018	17.082	0.019	0.019	0.000	0.000	0.000	0.000
109	A	360	PRO	0	0.001	0.012	20.695	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	361	MET	0	0.035	0.030	20.006	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	362	ILE	0	0.040	0.016	23.368	0.012	0.012	0.000	0.000	0.000	0.000
112	A	363	ASN	0	-0.036	-0.032	22.150	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	364	THR	0	0.027	0.007	20.177	0.009	0.009	0.000	0.000	0.000	0.000
114	A	365	VAL	0	-0.013	0.012	23.338	0.008	0.008	0.000	0.000	0.000	0.000
115	A	366	ASN	0	0.012	-0.013	26.116	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	367	ASP	-1	-0.818	-0.890	21.332	0.181	0.181	0.000	0.000	0.000	0.000
117	A	368	PHE	0	0.034	0.011	21.473	0.017	0.017	0.000	0.000	0.000	0.000
118	A	369	TRP	0	0.027	0.000	23.337	0.005	0.005	0.000	0.000	0.000	0.000
119	A	370	GLN	0	0.000	-0.005	24.395	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	371	MET	0	-0.032	-0.006	19.208	0.025	0.025	0.000	0.000	0.000	0.000
121	A	372	VAL	0	0.028	0.005	22.962	0.005	0.005	0.000	0.000	0.000	0.000
122	A	373	TRP	0	0.018	0.007	25.260	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	374	GLN	0	-0.080	-0.056	21.372	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	375	GLU	-1	-0.766	-0.854	21.071	0.316	0.316	0.000	0.000	0.000	0.000
125	A	376	ASP	-1	-0.729	-0.834	24.347	0.101	0.101	0.000	0.000	0.000	0.000
126	A	377	SER	0	-0.002	0.004	23.370	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	378	PRO	0	0.004	0.022	25.945	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	379	VAL	0	-0.001	-0.007	26.764	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	380	ILE	0	-0.045	-0.020	24.552	0.012	0.012	0.000	0.000	0.000	0.000
130	A	381	VAL	0	0.028	0.015	23.716	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	382	MET	0	-0.030	0.005	23.349	0.004	0.004	0.000	0.000	0.000	0.000
132	A	383	ILE	0	0.002	0.001	21.789	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	384	THR	0	-0.009	-0.031	23.084	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	385	LYS	1	0.830	0.926	25.204	0.108	0.108	0.000	0.000	0.000	0.000
135	A	386	LEU	0	0.029	0.017	26.564	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	387	LYS	1	0.924	0.956	27.345	0.059	0.059	0.000	0.000	0.000	0.000
137	A	388	GLU	-1	-0.732	-0.821	24.991	-0.112	-0.112	0.000	0.000	0.000	0.000
138	A	389	LYS	1	0.972	1.003	26.898	0.092	0.092	0.000	0.000	0.000	0.000
139	A	390	ASN	0	-0.038	-0.047	25.640	0.016	0.016	0.000	0.000	0.000	0.000
140	A	391	GLU	-1	-0.809	-0.880	24.805	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	392	LYS	1	0.894	0.967	21.890	0.138	0.138	0.000	0.000	0.000	0.000
142	A	393	CYS	0	0.011	0.009	22.243	0.002	0.002	0.000	0.000	0.000	0.000
143	A	394	VAL	0	-0.007	0.017	24.436	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	395	LEU	0	0.024	0.020	27.036	0.000	0.000	0.000	0.000	0.000	0.000
145	A	396	TYR	0	-0.024	-0.042	25.092	0.008	0.008	0.000	0.000	0.000	0.000
146	A	397	TRP	0	0.010	0.007	27.963	0.010	0.010	0.000	0.000	0.000	0.000
147	A	398	PRO	0	-0.016	0.012	31.640	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	399	GLU	-1	-0.861	-0.946	35.454	0.013	0.013	0.000	0.000	0.000	0.000
149	A	400	LYS	1	0.896	0.932	38.301	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	401	ARG	1	0.890	0.934	38.544	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	402	GLY	0	0.031	0.025	35.676	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	403	ILE	0	-0.039	-0.018	34.887	0.003	0.003	0.000	0.000	0.000	0.000
153	A	404	TYR	0	0.051	0.026	29.859	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	405	GLY	0	0.026	0.014	31.007	0.010	0.010	0.000	0.000	0.000	0.000
155	A	406	LYS	1	0.794	0.888	29.379	-0.142	-0.142	0.000	0.000	0.000	0.000
156	A	407	VAL	0	-0.012	0.007	29.375	0.000	0.000	0.000	0.000	0.000	0.000
157	A	408	GLU	-1	-0.800	-0.877	32.690	0.050	0.050	0.000	0.000	0.000	0.000
158	A	409	VAL	0	0.013	0.003	32.471	0.004	0.004	0.000	0.000	0.000	0.000
159	A	410	LEU	0	-0.008	-0.008	35.166	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	411	VAL	0	0.022	0.019	35.938	0.002	0.002	0.000	0.000	0.000	0.000
161	A	412	THR	0	-0.049	-0.040	38.188	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	413	GLY	0	0.015	0.011	39.273	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	414	VAL	0	-0.043	-0.028	37.656	0.002	0.002	0.000	0.000	0.000	0.000
164	A	415	THR	0	0.017	0.010	37.754	0.001	0.001	0.000	0.000	0.000	0.000
165	A	416	GLU	-1	-0.836	-0.893	37.494	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	417	CYS	0	-0.027	-0.009	35.782	0.003	0.003	0.000	0.000	0.000	0.000
167	A	418	ASP	-1	-0.786	-0.864	35.116	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	419	ASN	0	-0.027	-0.012	32.601	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	420	TYR	0	-0.052	-0.064	31.317	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	421	THR	0	-0.071	-0.046	32.957	0.001	0.001	0.000	0.000	0.000	0.000
171	A	422	ILE	0	0.007	0.013	32.940	0.002	0.002	0.000	0.000	0.000	0.000
172	A	423	ARG	1	0.939	0.959	33.557	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	424	ASN	0	-0.002	0.012	33.975	0.001	0.001	0.000	0.000	0.000	0.000
174	A	425	LEU	0	-0.005	-0.006	31.079	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	426	VAL	0	-0.008	-0.006	35.073	0.002	0.002	0.000	0.000	0.000	0.000
176	A	427	LEU	0	0.033	0.025	29.790	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	428	LYS	1	0.836	0.896	34.424	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	429	GLN	0	0.019	0.024	30.332	0.006	0.006	0.000	0.000	0.000	0.000
179	A	430	GLY	0	-0.005	-0.004	35.894	0.001	0.001	0.000	0.000	0.000	0.000
180	A	431	SER	0	-0.016	-0.018	39.448	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	432	HIS	0	0.010	0.028	36.466	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	433	THR	0	-0.040	-0.045	36.749	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	434	GLN	0	0.005	0.002	29.522	0.000	0.000	0.000	0.000	0.000	0.000
184	A	435	HIS	0	0.039	0.025	34.085	0.001	0.001	0.000	0.000	0.000	0.000
185	A	436	VAL	0	-0.008	0.004	28.987	0.006	0.006	0.000	0.000	0.000	0.000
186	A	437	LYS	1	0.828	0.912	31.038	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	438	HIS	0	-0.035	-0.022	27.553	0.001	0.001	0.000	0.000	0.000	0.000
188	A	439	TYR	0	0.034	-0.013	28.322	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	440	TRP	0	-0.050	-0.042	28.040	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	441	TYR	0	0.036	0.009	27.177	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	442	THR	0	-0.036	-0.022	27.972	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	443	SER	0	-0.012	-0.031	30.215	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	444	TRP	0	0.020	0.006	22.444	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	445	PRO	0	0.008	0.001	27.978	0.002	0.002	0.000	0.000	0.000	0.000
195	A	446	ASP	-1	-0.871	-0.943	26.837	-0.113	-0.113	0.000	0.000	0.000	0.000
196	A	447	HIS	0	-0.041	-0.020	26.165	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	448	LYS	1	0.841	0.919	25.697	0.112	0.112	0.000	0.000	0.000	0.000
198	A	449	THR	0	0.031	0.023	23.407	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	450	PRO	0	0.002	-0.018	26.002	0.007	0.007	0.000	0.000	0.000	0.000
200	A	451	ASP	-1	-0.831	-0.892	29.076	-0.118	-0.118	0.000	0.000	0.000	0.000
201	A	452	SER	0	0.025	0.006	31.524	0.002	0.002	0.000	0.000	0.000	0.000
202	A	453	ALA	0	0.025	0.019	28.155	0.002	0.002	0.000	0.000	0.000	0.000
203	A	454	GLN	0	-0.035	-0.019	29.667	0.008	0.008	0.000	0.000	0.000	0.000
204	A	455	PRO	0	0.047	0.025	31.036	0.005	0.005	0.000	0.000	0.000	0.000
205	A	456	LEU	0	-0.037	-0.012	23.943	0.005	0.005	0.000	0.000	0.000	0.000
206	A	457	LEU	0	0.012	-0.006	27.852	0.007	0.007	0.000	0.000	0.000	0.000
207	A	458	GLN	0	-0.071	-0.039	29.852	0.010	0.010	0.000	0.000	0.000	0.000
208	A	459	LEU	0	0.022	0.016	27.030	0.005	0.005	0.000	0.000	0.000	0.000
209	A	460	MET	0	-0.020	-0.008	26.106	0.004	0.004	0.000	0.000	0.000	0.000
210	A	461	LEU	0	0.000	0.001	28.230	0.008	0.008	0.000	0.000	0.000	0.000
211	A	462	ASP	-1	-0.820	-0.880	31.547	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	463	VAL	0	-0.050	-0.033	25.795	0.008	0.008	0.000	0.000	0.000	0.000
213	A	464	GLU	-1	-0.846	-0.917	25.654	0.026	0.026	0.000	0.000	0.000	0.000
214	A	465	GLU	-1	-0.926	-0.952	29.339	0.012	0.012	0.000	0.000	0.000	0.000
215	A	466	ASP	-1	-0.790	-0.857	30.348	0.030	0.030	0.000	0.000	0.000	0.000
216	A	467	ARG	1	0.769	0.869	22.626	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	468	LEU	0	0.019	0.009	29.237	0.008	0.008	0.000	0.000	0.000	0.000
218	A	469	ALA	0	-0.047	-0.006	32.105	0.003	0.003	0.000	0.000	0.000	0.000
219	A	470	SER	0	-0.083	-0.059	30.044	0.004	0.004	0.000	0.000	0.000	0.000
220	A	471	GLU	-1	-0.936	-0.962	30.322	0.072	0.072	0.000	0.000	0.000	0.000
221	A	472	GLY	0	-0.045	-0.022	29.630	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	473	ARG	1	0.723	0.839	29.053	-0.077	-0.077	0.000	0.000	0.000	0.000
223	A	474	GLY	0	0.003	0.007	25.076	0.007	0.007	0.000	0.000	0.000	0.000
224	A	475	PRO	0	-0.045	-0.015	20.481	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	476	VAL	0	0.026	0.015	22.527	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	477	VAL	0	-0.031	-0.008	20.622	0.007	0.007	0.000	0.000	0.000	0.000
227	A	478	VAL	0	0.009	0.005	19.181	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	479	HIS	0	0.020	0.013	18.776	0.021	0.021	0.000	0.000	0.000	0.000
229	A	480	CYM	-1	-0.841	-0.804	17.811	-0.164	-0.164	0.000	0.000	0.000	0.000
230	A	481	SER	0	-0.009	-0.004	19.592	0.014	0.014	0.000	0.000	0.000	0.000
231	A	482	ALA	0	0.013	-0.021	14.296	0.022	0.022	0.000	0.000	0.000	0.000
232	A	483	GLY	0	0.064	0.009	14.040	0.009	0.009	0.000	0.000	0.000	0.000
233	A	484	ILE	0	0.006	-0.010	10.653	0.040	0.040	0.000	0.000	0.000	0.000
234	A	485	GLY	0	0.042	0.033	13.861	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	486	ARG	1	0.824	0.880	16.503	0.144	0.144	0.000	0.000	0.000	0.000
236	A	487	THR	0	0.019	-0.052	16.227	0.025	0.025	0.000	0.000	0.000	0.000
237	A	488	GLY	0	0.068	0.033	15.378	0.023	0.023	0.000	0.000	0.000	0.000
238	A	489	CYS	0	-0.060	-0.029	16.156	0.003	0.003	0.000	0.000	0.000	0.000
239	A	490	PHE	0	0.025	0.023	19.422	0.010	0.010	0.000	0.000	0.000	0.000
240	A	491	ILE	0	0.037	0.035	16.656	0.010	0.010	0.000	0.000	0.000	0.000
241	A	492	ALA	0	0.030	0.011	16.934	0.012	0.012	0.000	0.000	0.000	0.000
242	A	493	THR	0	-0.031	-0.030	18.714	0.004	0.004	0.000	0.000	0.000	0.000
243	A	494	SER	0	0.021	-0.006	22.067	0.011	0.011	0.000	0.000	0.000	0.000
244	A	495	ILE	0	-0.030	-0.012	17.624	0.010	0.010	0.000	0.000	0.000	0.000
245	A	496	GLY	0	0.033	0.007	21.646	0.004	0.004	0.000	0.000	0.000	0.000
246	A	497	CYS	0	-0.045	-0.032	23.082	0.001	0.001	0.000	0.000	0.000	0.000
247	A	498	GLN	0	-0.049	-0.026	24.712	0.005	0.005	0.000	0.000	0.000	0.000
248	A	499	GLN	0	-0.006	-0.013	22.632	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	500	LEU	0	-0.020	-0.013	25.885	0.002	0.002	0.000	0.000	0.000	0.000
250	A	501	LYS	1	0.894	0.945	28.679	0.022	0.022	0.000	0.000	0.000	0.000
251	A	502	GLU	-1	-0.890	-0.942	28.502	0.015	0.015	0.000	0.000	0.000	0.000
252	A	503	GLU	-1	-0.804	-0.865	25.523	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	504	GLY	0	-0.032	0.000	29.891	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	505	VAL	0	-0.059	-0.038	26.111	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	506	VAL	0	0.003	0.000	22.445	0.004	0.004	0.000	0.000	0.000	0.000
256	A	507	ASP	-1	-0.749	-0.845	19.548	-0.197	-0.197	0.000	0.000	0.000	0.000
257	A	508	ALA	0	0.017	-0.002	19.062	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	509	LEU	0	0.030	0.027	15.282	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	510	SER	0	0.042	0.023	14.954	-0.041	-0.041	0.000	0.000	0.000	0.000
260	A	511	ILE	0	-0.026	-0.005	14.521	0.002	0.002	0.000	0.000	0.000	0.000
261	A	512	VAL	0	-0.016	-0.017	12.731	0.010	0.010	0.000	0.000	0.000	0.000
262	A	513	CYS	0	-0.058	-0.015	10.674	-0.119	-0.119	0.000	0.000	0.000	0.000
263	A	514	GLN	0	0.051	0.019	9.686	0.048	0.048	0.000	0.000	0.000	0.000
264	A	515	LEU	0	0.007	-0.005	10.541	0.094	0.094	0.000	0.000	0.000	0.000
265	A	516	ARG	1	0.772	0.877	7.072	1.111	1.111	0.000	0.000	0.000	0.000
266	A	517	VAL	0	-0.014	0.000	5.991	-0.177	-0.177	0.000	0.000	0.000	0.000
267	A	518	ASP	-1	-0.802	-0.863	6.605	0.851	0.851	0.000	0.000	0.000	0.000
268	A	519	ARG	1	0.764	0.860	7.672	0.198	0.198	0.000	0.000	0.000	0.000
269	A	520	GLY	0	0.068	0.038	5.538	-0.314	-0.314	0.000	0.000	0.000	0.000
270	A	521	GLY	0	-0.014	-0.032	6.313	0.341	0.341	0.000	0.000	0.000	0.000
271	A	522	MET	0	-0.093	-0.028	9.320	0.151	0.151	0.000	0.000	0.000	0.000
272	A	523	VAL	0	-0.001	0.020	11.610	-0.067	-0.067	0.000	0.000	0.000	0.000
273	A	524	GLN	0	0.005	-0.007	11.106	-0.113	-0.113	0.000	0.000	0.000	0.000
274	A	525	THR	0	-0.061	-0.066	14.095	-0.053	-0.053	0.000	0.000	0.000	0.000
275	A	526	SER	0	0.094	0.038	17.019	0.004	0.004	0.000	0.000	0.000	0.000
276	A	527	GLU	-1	-0.791	-0.858	19.130	-0.325	-0.325	0.000	0.000	0.000	0.000
277	A	528	GLN	0	-0.013	-0.010	17.262	0.017	0.017	0.000	0.000	0.000	0.000
278	A	529	TYR	0	0.006	-0.032	16.567	0.022	0.022	0.000	0.000	0.000	0.000
279	A	530	GLU	-1	-0.880	-0.941	19.070	-0.220	-0.220	0.000	0.000	0.000	0.000
280	A	531	PHE	0	-0.010	-0.015	22.780	0.027	0.027	0.000	0.000	0.000	0.000
281	A	532	VAL	0	0.011	0.017	19.091	0.020	0.020	0.000	0.000	0.000	0.000
282	A	533	HIS	1	0.858	0.928	19.765	0.266	0.266	0.000	0.000	0.000	0.000
283	A	534	HIS	0	0.045	0.022	24.284	0.025	0.025	0.000	0.000	0.000	0.000
284	A	535	ALA	0	-0.010	-0.017	25.100	0.015	0.015	0.000	0.000	0.000	0.000
285	A	536	LEU	0	-0.007	0.002	22.379	0.013	0.013	0.000	0.000	0.000	0.000
286	A	537	CYS	0	0.004	0.019	26.849	0.012	0.012	0.000	0.000	0.000	0.000
287	A	538	LEU	0	-0.044	-0.003	30.000	0.010	0.010	0.000	0.000	0.000	0.000
288	A	539	PHE	0	0.037	0.013	29.261	0.009	0.009	0.000	0.000	0.000	0.000
289	A	540	GLU	-1	-0.771	-0.868	30.436	-0.064	-0.064	0.000	0.000	0.000	0.000
290	A	541	SER	0	-0.037	-0.029	32.161	0.007	0.007	0.000	0.000	0.000	0.000
291	A	542	ARG	1	0.863	0.935	33.810	0.058	0.058	0.000	0.000	0.000	0.000
292	A	543	LEU	0	-0.047	-0.003	31.767	0.007	0.007	0.000	0.000	0.000	0.000
293	A	544	SER	0	0.027	0.014	36.346	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	545	PRO	0	-0.003	-0.009	38.462	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	546	GLU	-1	-0.742	-0.854	35.429	-0.063	-0.063	0.000	0.000	0.000	0.000
296	A	547	THR	0	-0.060	-0.024	38.934	0.001	0.001	0.000	0.000	0.000	0.000
297	A	548	VAL	0	0.010	0.019	41.568	0.003	0.003	0.000	0.000	0.000	0.000

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