FMO DATABASE

FMODB ID: 395NL

Calculation Name: 2QK2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QK2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VEZ3

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2900512.122535
FMO2-HF: Nuclear repulsion	2808104.1138
FMO2-HF: Total energy	-92408.008735
FMO2-MP2: Total energy	-92677.835926

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:264:GLY)

Summations of interaction energy for fragment #1(A:264: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.
-6.501	-2.07	0.39	-2.23	-2.59	-0.013

Interaction energy analysis for fragmet #1(A:264:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.013

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	266	HIS	0	0.019	-0.015	3.875	-0.169	0.733	-0.002	-0.408	-0.491	0.001
4	A	267	MET	0	-0.018	-0.012	2.716	0.051	0.970	0.119	-0.348	-0.690	-0.001
5	A	268	ASP	-1	-0.832	-0.922	3.069	-8.117	-5.593	0.274	-1.469	-1.329	-0.013
6	A	269	LEU	0	-0.049	-0.020	5.306	0.931	1.017	-0.001	-0.005	-0.080	0.000
7	A	270	LEU	0	-0.091	-0.043	7.466	0.494	0.494	0.000	0.000	0.000	0.000
8	A	271	ASP	-1	-0.861	-0.918	8.150	-0.909	-0.909	0.000	0.000	0.000	0.000
9	A	272	PRO	0	-0.087	-0.051	10.034	0.125	0.125	0.000	0.000	0.000	0.000
10	A	273	VAL	0	0.054	0.038	11.653	0.061	0.061	0.000	0.000	0.000	0.000
11	A	274	ASP	-1	-0.734	-0.838	14.275	-0.250	-0.250	0.000	0.000	0.000	0.000
12	A	275	ILE	0	-0.013	-0.021	17.622	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	276	LEU	0	-0.027	-0.020	19.951	0.033	0.033	0.000	0.000	0.000	0.000
14	A	277	SER	0	-0.092	-0.069	20.589	0.020	0.020	0.000	0.000	0.000	0.000
15	A	278	LYS	1	0.851	0.930	14.741	0.486	0.486	0.000	0.000	0.000	0.000
16	A	279	MET	0	-0.038	-0.002	21.766	0.011	0.011	0.000	0.000	0.000	0.000
17	A	280	PRO	0	0.001	0.022	24.792	0.004	0.004	0.000	0.000	0.000	0.000
18	A	281	LYS	1	0.982	0.967	27.382	0.112	0.112	0.000	0.000	0.000	0.000
19	A	282	ASP	-1	-0.832	-0.916	30.192	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	283	PHE	0	-0.002	0.001	28.473	0.006	0.006	0.000	0.000	0.000	0.000
21	A	284	TYR	0	0.051	0.016	29.470	0.005	0.005	0.000	0.000	0.000	0.000
22	A	285	ASP	-1	-0.858	-0.928	33.972	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	286	LYS	1	0.840	0.903	32.887	0.100	0.100	0.000	0.000	0.000	0.000
24	A	287	LEU	0	-0.058	-0.024	31.931	0.004	0.004	0.000	0.000	0.000	0.000
25	A	288	GLU	-1	-0.868	-0.912	36.091	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	289	GLU	-1	-0.888	-0.932	38.571	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	290	LYS	1	0.963	0.987	40.507	0.051	0.051	0.000	0.000	0.000	0.000
28	A	291	LYS	1	0.940	0.973	40.729	0.054	0.054	0.000	0.000	0.000	0.000
29	A	292	TRP	0	0.078	0.022	36.479	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	293	THR	0	0.004	-0.013	36.982	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	294	LEU	0	-0.007	0.012	35.570	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	295	ARG	1	0.810	0.878	34.469	0.063	0.063	0.000	0.000	0.000	0.000
33	A	296	LYS	1	0.768	0.859	32.284	0.073	0.073	0.000	0.000	0.000	0.000
34	A	297	GLU	-1	-0.858	-0.915	30.740	-0.090	-0.090	0.000	0.000	0.000	0.000
35	A	298	SER	0	-0.023	-0.024	29.163	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	299	LEU	0	-0.019	-0.010	28.234	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	300	GLU	-1	-0.779	-0.880	27.054	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	301	VAL	0	-0.015	-0.002	23.908	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	302	LEU	0	0.007	0.009	23.143	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	303	GLU	-1	-0.843	-0.964	22.717	-0.150	-0.150	0.000	0.000	0.000	0.000
41	A	304	LYS	1	0.896	0.968	18.220	0.200	0.200	0.000	0.000	0.000	0.000
42	A	305	LEU	0	-0.032	-0.013	18.775	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	306	LEU	0	-0.036	-0.017	17.986	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	307	THR	0	-0.061	-0.028	18.101	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	308	ASP	-1	-0.878	-0.949	14.908	-0.326	-0.326	0.000	0.000	0.000	0.000
46	A	309	HIS	0	-0.043	-0.018	13.179	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	310	PRO	0	0.018	0.017	12.737	0.048	0.048	0.000	0.000	0.000	0.000
48	A	311	LYS	1	0.836	0.908	12.496	0.789	0.789	0.000	0.000	0.000	0.000
49	A	312	LEU	0	0.012	0.023	14.461	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	313	GLU	-1	-0.855	-0.924	17.007	-0.415	-0.415	0.000	0.000	0.000	0.000
51	A	314	ASN	0	-0.043	-0.019	18.100	0.036	0.036	0.000	0.000	0.000	0.000
52	A	315	GLY	0	0.079	0.037	21.615	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	316	GLU	-1	-0.896	-0.942	24.653	-0.174	-0.174	0.000	0.000	0.000	0.000
54	A	317	TYR	0	-0.028	-0.042	20.566	0.018	0.018	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.023	0.014	27.314	0.009	0.009	0.000	0.000	0.000	0.000
56	A	319	ALA	0	0.007	0.006	30.928	0.010	0.010	0.000	0.000	0.000	0.000
57	A	320	LEU	0	0.048	0.034	25.791	0.010	0.010	0.000	0.000	0.000	0.000
58	A	321	VAL	0	0.046	0.007	28.544	0.010	0.010	0.000	0.000	0.000	0.000
59	A	322	SER	0	-0.067	-0.016	30.937	0.012	0.012	0.000	0.000	0.000	0.000
60	A	323	ALA	0	0.044	0.021	32.284	0.007	0.007	0.000	0.000	0.000	0.000
61	A	324	LEU	0	-0.001	0.000	27.960	0.007	0.007	0.000	0.000	0.000	0.000
62	A	325	LYS	1	0.899	0.939	32.671	0.117	0.117	0.000	0.000	0.000	0.000
63	A	326	LYS	1	0.818	0.914	35.696	0.089	0.089	0.000	0.000	0.000	0.000
64	A	327	VAL	0	0.020	0.009	34.465	0.006	0.006	0.000	0.000	0.000	0.000
65	A	328	ILE	0	-0.001	-0.005	32.527	0.007	0.007	0.000	0.000	0.000	0.000
66	A	329	THR	0	-0.037	-0.050	36.880	0.007	0.007	0.000	0.000	0.000	0.000
67	A	330	LYS	1	0.848	0.925	40.148	0.069	0.069	0.000	0.000	0.000	0.000
68	A	331	ASP	-1	-0.765	-0.837	38.600	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	332	SER	0	-0.008	-0.002	40.887	0.001	0.001	0.000	0.000	0.000	0.000
70	A	333	ASN	0	-0.003	-0.002	39.149	0.003	0.003	0.000	0.000	0.000	0.000
71	A	334	VAL	0	0.054	0.005	38.579	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	335	VAL	0	-0.010	0.000	34.306	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	336	LEU	0	0.010	0.012	34.141	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	337	VAL	0	-0.030	-0.003	34.077	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	338	ALA	0	-0.012	-0.009	33.207	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	339	MET	0	0.019	0.015	28.395	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	340	ALA	0	0.023	0.019	29.382	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	341	GLY	0	0.026	0.005	30.303	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	342	LYS	1	0.827	0.897	24.642	0.110	0.110	0.000	0.000	0.000	0.000
80	A	343	CYS	0	-0.018	-0.006	25.462	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	344	LEU	0	-0.008	0.000	25.534	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	345	ALA	0	0.007	0.004	26.435	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	346	LEU	0	-0.034	-0.018	20.815	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	347	LEU	0	0.036	0.029	21.546	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	348	ALA	0	-0.015	-0.011	22.884	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	349	LYS	1	0.923	0.951	20.426	0.181	0.181	0.000	0.000	0.000	0.000
87	A	350	GLY	0	0.042	0.036	18.369	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	351	LEU	0	0.003	-0.006	18.818	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	352	ALA	0	0.040	0.024	20.566	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.923	0.956	22.412	0.169	0.169	0.000	0.000	0.000	0.000
91	A	354	ARG	1	0.775	0.880	18.279	0.379	0.379	0.000	0.000	0.000	0.000
92	A	355	PHE	0	0.023	0.008	24.702	0.011	0.011	0.000	0.000	0.000	0.000
93	A	356	SER	0	0.005	-0.002	26.952	0.015	0.015	0.000	0.000	0.000	0.000
94	A	357	ASN	0	-0.027	-0.014	29.063	0.019	0.019	0.000	0.000	0.000	0.000
95	A	358	TYR	0	0.021	0.013	27.219	0.012	0.012	0.000	0.000	0.000	0.000
96	A	359	ALA	0	0.021	0.016	30.949	0.007	0.007	0.000	0.000	0.000	0.000
97	A	360	SER	0	0.062	0.024	32.537	0.003	0.003	0.000	0.000	0.000	0.000
98	A	361	ALA	0	0.001	0.020	35.565	0.006	0.006	0.000	0.000	0.000	0.000
99	A	362	CYS	0	-0.074	-0.042	33.124	0.002	0.002	0.000	0.000	0.000	0.000
100	A	363	VAL	0	0.030	0.024	34.407	0.004	0.004	0.000	0.000	0.000	0.000
101	A	364	PRO	0	0.069	0.022	36.580	0.004	0.004	0.000	0.000	0.000	0.000
102	A	365	SER	0	-0.049	-0.023	37.474	0.005	0.005	0.000	0.000	0.000	0.000
103	A	366	LEU	0	-0.033	-0.018	32.972	0.002	0.002	0.000	0.000	0.000	0.000
104	A	367	LEU	0	-0.028	-0.004	37.546	0.004	0.004	0.000	0.000	0.000	0.000
105	A	368	GLU	-1	-0.751	-0.854	40.286	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	369	LYS	1	0.850	0.932	38.789	0.065	0.065	0.000	0.000	0.000	0.000
107	A	370	PHE	0	-0.005	-0.005	36.084	0.002	0.002	0.000	0.000	0.000	0.000
108	A	371	LYN	0	0.019	0.016	41.566	0.003	0.003	0.000	0.000	0.000	0.000
109	A	372	GLU	-1	-0.898	-0.935	40.292	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	373	LYS	1	0.917	0.931	42.124	0.034	0.034	0.000	0.000	0.000	0.000
111	A	374	LYS	1	0.938	0.980	39.176	0.045	0.045	0.000	0.000	0.000	0.000
112	A	375	PRO	0	0.061	0.026	37.828	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	376	ASN	0	-0.011	-0.009	34.775	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	377	VAL	0	0.030	0.019	34.156	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	378	VAL	0	0.018	0.020	35.406	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	379	THR	0	-0.004	-0.019	31.045	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	380	ALA	0	0.019	0.016	30.808	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	381	LEU	0	-0.004	0.000	31.467	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	382	ARG	1	0.826	0.894	32.854	0.045	0.045	0.000	0.000	0.000	0.000
120	A	383	GLU	-1	-0.832	-0.895	26.132	-0.115	-0.115	0.000	0.000	0.000	0.000
121	A	384	ALA	0	-0.011	-0.006	28.569	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	385	ILE	0	-0.001	-0.004	30.088	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	386	ASP	-1	-0.803	-0.888	29.264	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	387	ALA	0	-0.055	-0.022	25.626	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	388	ILE	0	0.010	0.008	26.660	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	389	TYR	0	-0.012	-0.012	29.119	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	390	ALA	0	-0.002	0.006	25.218	0.002	0.002	0.000	0.000	0.000	0.000
128	A	391	SER	0	-0.096	-0.063	26.557	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	392	THR	0	0.001	-0.007	27.722	0.004	0.004	0.000	0.000	0.000	0.000
130	A	393	SER	0	0.002	-0.001	31.135	0.002	0.002	0.000	0.000	0.000	0.000
131	A	394	LEU	0	0.048	0.010	33.844	0.001	0.001	0.000	0.000	0.000	0.000
132	A	395	GLU	-1	-0.800	-0.878	37.149	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	396	ALA	0	-0.029	-0.007	35.649	0.002	0.002	0.000	0.000	0.000	0.000
134	A	397	GLN	0	-0.005	-0.020	35.118	0.001	0.001	0.000	0.000	0.000	0.000
135	A	398	GLN	0	-0.053	-0.043	38.842	0.006	0.006	0.000	0.000	0.000	0.000
136	A	399	GLU	-1	-0.906	-0.948	41.997	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	400	SER	0	0.053	0.019	40.368	0.003	0.003	0.000	0.000	0.000	0.000
138	A	401	ILE	0	-0.003	0.002	37.932	0.002	0.002	0.000	0.000	0.000	0.000
139	A	402	VAL	0	-0.001	-0.004	42.265	0.003	0.003	0.000	0.000	0.000	0.000
140	A	403	GLU	-1	-0.947	-0.964	45.788	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	404	SER	0	-0.005	-0.028	43.109	0.002	0.002	0.000	0.000	0.000	0.000
142	A	405	LEU	0	-0.038	-0.028	44.131	0.002	0.002	0.000	0.000	0.000	0.000
143	A	406	SER	0	-0.060	-0.042	46.639	0.004	0.004	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.028	-0.014	46.313	0.003	0.003	0.000	0.000	0.000	0.000
145	A	408	LYS	1	0.865	0.906	48.290	0.047	0.047	0.000	0.000	0.000	0.000
146	A	409	ASN	0	0.017	0.029	47.780	0.003	0.003	0.000	0.000	0.000	0.000
147	A	410	PRO	0	0.084	0.030	48.033	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	411	SER	0	-0.006	-0.010	44.828	0.001	0.001	0.000	0.000	0.000	0.000
149	A	412	VAL	0	0.004	0.026	43.277	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	413	LYS	1	0.850	0.952	43.530	0.032	0.032	0.000	0.000	0.000	0.000
151	A	414	SER	0	-0.029	-0.025	44.357	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	415	GLU	-1	-0.745	-0.870	38.036	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	416	THR	0	-0.028	-0.012	39.320	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	417	ALA	0	0.013	0.010	40.393	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	418	LEU	0	0.012	0.009	37.988	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	419	PHE	0	-0.058	-0.019	33.199	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	420	ILE	0	0.008	0.002	35.842	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	421	ALA	0	0.034	0.020	37.119	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	422	ARG	1	0.847	0.890	32.462	0.063	0.063	0.000	0.000	0.000	0.000
160	A	423	ALA	0	0.017	0.020	32.341	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	424	LEU	0	0.005	0.021	32.873	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	425	THR	0	-0.077	-0.040	31.685	0.000	0.000	0.000	0.000	0.000	0.000
163	A	426	ARG	1	0.923	0.958	26.098	0.080	0.080	0.000	0.000	0.000	0.000
164	A	427	THR	0	-0.005	0.001	29.726	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	428	GLN	0	0.043	0.007	29.556	0.010	0.010	0.000	0.000	0.000	0.000
166	A	429	PRO	0	0.063	0.011	33.161	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	430	THR	0	-0.018	-0.016	34.556	0.001	0.001	0.000	0.000	0.000	0.000
168	A	431	ALA	0	-0.034	-0.002	34.457	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	432	LEU	0	-0.005	-0.007	36.618	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	433	ASN	0	0.003	-0.002	40.055	0.007	0.007	0.000	0.000	0.000	0.000
171	A	434	LYS	1	0.997	0.985	43.033	0.031	0.031	0.000	0.000	0.000	0.000
172	A	435	LYS	1	0.949	0.970	46.584	0.044	0.044	0.000	0.000	0.000	0.000
173	A	436	LEU	0	0.057	0.047	39.779	0.002	0.002	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.035	0.020	43.055	0.001	0.001	0.000	0.000	0.000	0.000
175	A	438	LYS	1	0.962	0.988	44.770	0.031	0.031	0.000	0.000	0.000	0.000
176	A	439	LEU	0	0.008	0.037	45.414	0.002	0.002	0.000	0.000	0.000	0.000
177	A	440	LEU	0	0.047	0.020	40.595	0.001	0.001	0.000	0.000	0.000	0.000
178	A	441	THR	0	-0.001	-0.012	45.209	0.002	0.002	0.000	0.000	0.000	0.000
179	A	442	THR	0	-0.033	-0.038	47.349	0.002	0.002	0.000	0.000	0.000	0.000
180	A	443	SER	0	-0.052	-0.039	47.046	0.001	0.001	0.000	0.000	0.000	0.000
181	A	444	LEU	0	0.011	0.005	43.075	0.000	0.000	0.000	0.000	0.000	0.000
182	A	445	VAL	0	0.023	0.011	47.611	0.002	0.002	0.000	0.000	0.000	0.000
183	A	446	LYS	1	0.904	0.963	51.036	0.037	0.037	0.000	0.000	0.000	0.000
184	A	447	THR	0	0.018	-0.008	47.680	0.001	0.001	0.000	0.000	0.000	0.000
185	A	448	LEU	0	-0.043	-0.015	48.703	0.001	0.001	0.000	0.000	0.000	0.000
186	A	449	ASN	0	-0.050	-0.037	50.875	0.003	0.003	0.000	0.000	0.000	0.000
187	A	450	GLU	-1	-0.833	-0.895	51.776	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	451	PRO	0	-0.022	-0.022	53.949	0.001	0.001	0.000	0.000	0.000	0.000
189	A	452	ASP	-1	-0.821	-0.879	49.942	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	453	PRO	0	-0.002	-0.020	50.911	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	454	THR	0	0.039	-0.005	45.388	0.000	0.000	0.000	0.000	0.000	0.000
192	A	455	VAL	0	-0.051	-0.002	46.282	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	456	ARG	1	0.829	0.919	47.391	0.018	0.018	0.000	0.000	0.000	0.000
194	A	457	ASP	-1	-0.776	-0.875	46.307	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	458	SER	0	0.011	0.000	42.814	0.001	0.001	0.000	0.000	0.000	0.000
196	A	459	SER	0	-0.016	-0.012	43.278	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	460	ALA	0	-0.011	-0.003	45.446	0.000	0.000	0.000	0.000	0.000	0.000
198	A	461	GLU	-1	-0.889	-0.959	38.532	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	462	ALA	0	-0.027	0.001	40.862	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	463	LEU	0	0.011	-0.007	41.859	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	464	GLY	0	0.028	0.018	43.266	0.000	0.000	0.000	0.000	0.000	0.000
202	A	465	THR	0	-0.035	-0.041	36.758	0.001	0.001	0.000	0.000	0.000	0.000
203	A	466	LEU	0	-0.014	-0.001	39.245	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	467	ILE	0	-0.020	-0.013	41.184	0.000	0.000	0.000	0.000	0.000	0.000
205	A	468	LYS	1	0.783	0.882	37.515	0.016	0.016	0.000	0.000	0.000	0.000
206	A	469	LEU	0	-0.064	-0.008	35.057	0.001	0.001	0.000	0.000	0.000	0.000
207	A	470	MET	0	-0.043	-0.011	38.304	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	471	GLY	0	0.030	0.025	41.378	0.001	0.001	0.000	0.000	0.000	0.000
209	A	472	ASP	-1	-0.749	-0.875	43.626	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	473	LYS	1	0.927	0.953	47.102	0.013	0.013	0.000	0.000	0.000	0.000
211	A	474	ALA	0	-0.005	0.014	45.354	0.000	0.000	0.000	0.000	0.000	0.000
212	A	475	VAL	0	-0.003	-0.008	44.550	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	476	THR	0	0.032	0.003	47.974	0.000	0.000	0.000	0.000	0.000	0.000
214	A	477	PRO	0	-0.041	-0.027	50.650	0.000	0.000	0.000	0.000	0.000	0.000
215	A	478	LEU	0	-0.101	-0.046	48.312	0.000	0.000	0.000	0.000	0.000	0.000
216	A	479	LEU	0	0.013	-0.004	48.256	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	480	ALA	0	0.004	0.011	52.844	0.001	0.001	0.000	0.000	0.000	0.000
218	A	481	ASP	-1	-0.907	-0.944	56.401	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	482	VAL	0	-0.076	-0.032	52.299	0.000	0.000	0.000	0.000	0.000	0.000
220	A	483	ASP	-1	-0.773	-0.880	55.545	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	484	PRO	0	0.063	0.006	55.560	0.000	0.000	0.000	0.000	0.000	0.000
222	A	485	LEU	0	0.003	0.014	55.019	0.000	0.000	0.000	0.000	0.000	0.000
223	A	486	LYS	1	0.825	0.916	52.444	0.018	0.018	0.000	0.000	0.000	0.000
224	A	487	MET	0	0.017	-0.004	50.991	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	488	ALA	0	0.006	0.011	50.440	0.000	0.000	0.000	0.000	0.000	0.000
226	A	489	LYS	1	0.925	0.968	48.377	0.014	0.014	0.000	0.000	0.000	0.000
227	A	490	ILE	0	0.013	0.016	46.415	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	491	LYS	1	0.840	0.896	45.548	0.015	0.015	0.000	0.000	0.000	0.000
229	A	492	GLU	-1	-0.829	-0.897	45.453	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	493	CYS	0	-0.060	-0.023	42.387	0.000	0.000	0.000	0.000	0.000	0.000
231	A	494	GLN	0	-0.017	-0.006	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	495	GLU	-1	-0.976	-0.980	41.129	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	496	LYS	1	0.847	0.905	39.411	0.009	0.009	0.000	0.000	0.000	0.000
234	A	497	ALA	0	0.024	0.035	37.001	0.000	0.000	0.000	0.000	0.000	0.000
235	A	498	GLU	-1	-0.834	-0.909	31.770	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	499	ILE	0	-0.025	-0.010	32.422	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	500	LYS	1	0.766	0.870	27.516	0.040	0.040	0.000	0.000	0.000	0.000
238	A	501	ILE	0	-0.017	0.008	27.251	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	502	LYS	1	0.965	0.975	27.825	0.028	0.028	0.000	0.000	0.000	0.000
240	A	503	VAL	0	0.057	0.039	29.651	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	504	ALA	0	-0.038	-0.009	30.435	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:264:GLY)