FMO DATABASE

FMODB ID: J2LN9

Calculation Name: 5H5M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H5M

Chain ID: A

ChEMBL ID:

UniProt ID: P90947

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	OptH
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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5452824.556357
FMO2-HF: Nuclear repulsion	5308215.915756
FMO2-HF: Total energy	-144608.640601
FMO2-MP2: Total energy	-145026.695957

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:270:GLY)

Summations of interaction energy for fragment #1(A:270: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.
-4.554	0.468	2.755	-3.391	-4.389	-0.018

Interaction energy analysis for fragmet #1(A:270:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.000

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	272	LEU	0	-0.041	-0.015	3.791	-0.428	0.561	-0.013	-0.454	-0.523	0.001
4	A	273	ILE	0	-0.011	0.000	2.788	0.361	0.666	0.231	-0.148	-0.388	0.000
5	A	274	ASN	0	0.048	0.029	3.158	0.846	1.383	0.013	-0.194	-0.356	-0.001
6	A	275	GLU	-1	-0.909	-0.947	6.390	0.077	0.077	0.000	0.000	0.000	0.000
7	A	276	ILE	0	0.006	-0.006	8.367	0.346	0.346	0.000	0.000	0.000	0.000
8	A	277	ASP	-1	-0.845	-0.909	8.231	-1.444	-1.444	0.000	0.000	0.000	0.000
9	A	278	THR	0	-0.055	-0.045	9.796	0.307	0.307	0.000	0.000	0.000	0.000
10	A	279	PHE	0	0.024	0.023	12.218	0.173	0.173	0.000	0.000	0.000	0.000
11	A	280	GLN	0	-0.012	-0.019	13.910	0.146	0.146	0.000	0.000	0.000	0.000
12	A	281	ASN	0	0.028	0.010	14.452	0.094	0.094	0.000	0.000	0.000	0.000
13	A	282	ARG	1	0.857	0.937	15.249	0.431	0.431	0.000	0.000	0.000	0.000
14	A	283	ILE	0	0.011	0.009	18.025	0.051	0.051	0.000	0.000	0.000	0.000
15	A	284	GLU	-1	-0.897	-0.938	20.472	-0.308	-0.308	0.000	0.000	0.000	0.000
16	A	285	ILE	0	-0.049	-0.015	22.457	0.000	0.000	0.000	0.000	0.000	0.000
17	A	286	ASP	-1	-0.833	-0.932	24.581	-0.137	-0.137	0.000	0.000	0.000	0.000
18	A	287	PRO	0	0.038	0.022	28.044	0.008	0.008	0.000	0.000	0.000	0.000
19	A	288	ALA	0	-0.054	-0.027	30.376	0.009	0.009	0.000	0.000	0.000	0.000
20	A	289	HIS	0	-0.113	-0.064	27.007	0.005	0.005	0.000	0.000	0.000	0.000
21	A	290	TYR	0	0.007	0.021	25.623	0.003	0.003	0.000	0.000	0.000	0.000
22	A	291	ARG	1	0.882	0.936	27.578	0.119	0.119	0.000	0.000	0.000	0.000
23	A	292	ARG	1	0.995	0.998	27.690	0.085	0.085	0.000	0.000	0.000	0.000
24	A	293	GLY	0	-0.061	-0.041	27.908	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	294	THR	0	-0.054	-0.042	25.188	0.013	0.013	0.000	0.000	0.000	0.000
26	A	295	ASP	-1	-0.780	-0.897	23.318	-0.183	-0.183	0.000	0.000	0.000	0.000
27	A	296	ARG	1	0.820	0.931	22.927	0.106	0.106	0.000	0.000	0.000	0.000
28	A	297	PRO	0	-0.039	-0.021	22.948	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	298	ASP	-1	-0.883	-0.944	18.978	-0.229	-0.229	0.000	0.000	0.000	0.000
30	A	299	LEU	0	0.045	0.028	18.081	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	300	GLU	-1	-0.850	-0.932	18.586	-0.155	-0.155	0.000	0.000	0.000	0.000
32	A	301	GLY	0	-0.016	-0.010	18.111	0.002	0.002	0.000	0.000	0.000	0.000
33	A	302	HIS	0	-0.090	-0.056	11.628	0.109	0.109	0.000	0.000	0.000	0.000
34	A	303	CYS	0	0.035	0.014	13.977	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	304	GLU	-1	-0.827	-0.902	15.559	-0.156	-0.156	0.000	0.000	0.000	0.000
36	A	305	ARG	1	0.884	0.955	11.358	0.386	0.386	0.000	0.000	0.000	0.000
37	A	306	ILE	0	0.003	0.016	11.056	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	307	VAL	0	0.011	0.001	12.136	0.028	0.028	0.000	0.000	0.000	0.000
39	A	308	SER	0	-0.023	-0.014	13.183	0.055	0.055	0.000	0.000	0.000	0.000
40	A	309	GLY	0	-0.011	-0.002	9.524	0.075	0.075	0.000	0.000	0.000	0.000
41	A	310	SER	0	-0.009	-0.034	10.362	0.039	0.039	0.000	0.000	0.000	0.000
42	A	311	ALA	0	0.018	0.012	12.309	0.036	0.036	0.000	0.000	0.000	0.000
43	A	312	SER	0	-0.029	0.001	11.048	0.053	0.053	0.000	0.000	0.000	0.000
44	A	313	ILE	0	-0.019	0.002	8.324	0.029	0.029	0.000	0.000	0.000	0.000
45	A	314	ALA	0	-0.034	-0.019	12.528	0.008	0.008	0.000	0.000	0.000	0.000
46	A	315	ASP	-1	-0.947	-0.980	16.000	0.020	0.020	0.000	0.000	0.000	0.000
47	A	316	ALA	0	0.008	0.013	14.721	0.033	0.033	0.000	0.000	0.000	0.000
48	A	317	GLU	-1	-0.954	-0.988	16.782	0.046	0.046	0.000	0.000	0.000	0.000
49	A	318	SER	0	-0.052	-0.040	16.593	0.006	0.006	0.000	0.000	0.000	0.000
50	A	319	THR	0	-0.083	-0.050	15.707	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	320	ARG	1	0.799	0.879	18.324	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	321	GLU	-1	-0.786	-0.899	20.864	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	322	ASN	0	-0.009	-0.022	23.120	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	323	ARG	1	0.830	0.879	16.776	0.095	0.095	0.000	0.000	0.000	0.000
55	A	324	LYS	1	0.975	1.007	18.689	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	325	GLN	0	-0.024	-0.031	19.763	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	326	LYS	1	0.862	0.955	20.154	0.112	0.112	0.000	0.000	0.000	0.000
58	A	327	ILE	0	-0.005	0.009	14.532	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	328	VAL	0	0.038	0.023	17.847	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	329	ALA	0	-0.018	-0.012	20.110	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	330	GLU	-1	-0.881	-0.969	18.412	-0.227	-0.227	0.000	0.000	0.000	0.000
62	A	331	CYS	0	-0.039	0.000	16.610	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	332	ASN	0	-0.036	-0.021	18.720	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	333	ASN	0	-0.009	-0.004	21.912	0.015	0.015	0.000	0.000	0.000	0.000
65	A	334	LEU	0	0.000	0.012	15.807	0.001	0.001	0.000	0.000	0.000	0.000
66	A	335	ARG	1	0.856	0.903	19.432	0.126	0.126	0.000	0.000	0.000	0.000
67	A	336	GLN	0	-0.055	-0.016	21.817	0.005	0.005	0.000	0.000	0.000	0.000
68	A	337	ALA	0	0.035	0.011	22.330	0.006	0.006	0.000	0.000	0.000	0.000
69	A	338	LEU	0	-0.008	0.006	19.775	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	339	GLN	0	-0.043	-0.037	22.986	0.019	0.019	0.000	0.000	0.000	0.000
71	A	340	GLU	-1	-0.907	-0.948	26.207	-0.131	-0.131	0.000	0.000	0.000	0.000
72	A	341	LEU	0	0.026	0.023	22.919	0.007	0.007	0.000	0.000	0.000	0.000
73	A	342	LEU	0	-0.018	-0.017	23.766	0.007	0.007	0.000	0.000	0.000	0.000
74	A	343	THR	0	-0.092	-0.051	27.274	0.016	0.016	0.000	0.000	0.000	0.000
75	A	344	GLU	-1	-0.902	-0.960	29.851	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	345	TYR	0	-0.013	-0.015	24.488	0.012	0.012	0.000	0.000	0.000	0.000
77	A	346	GLU	-1	-0.902	-0.930	29.605	-0.106	-0.106	0.000	0.000	0.000	0.000
78	A	347	LYS	1	0.907	0.957	32.591	0.107	0.107	0.000	0.000	0.000	0.000
79	A	348	SER	0	0.041	0.035	33.292	0.003	0.003	0.000	0.000	0.000	0.000
80	A	349	THR	0	-0.094	-0.057	35.462	0.006	0.006	0.000	0.000	0.000	0.000
81	A	350	GLY	0	-0.020	-0.020	38.651	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	351	ARG	1	0.896	0.939	38.983	0.083	0.083	0.000	0.000	0.000	0.000
83	A	352	ARG	1	0.909	0.968	33.900	0.095	0.095	0.000	0.000	0.000	0.000
84	A	353	ASP	-1	-0.824	-0.914	32.208	-0.141	-0.141	0.000	0.000	0.000	0.000
85	A	354	ASP	-1	-0.952	-0.973	34.065	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	355	ASN	0	-0.067	-0.039	33.673	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	356	ASP	-1	-0.854	-0.917	34.005	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	357	ASP	-1	-0.910	-0.961	32.968	-0.120	-0.120	0.000	0.000	0.000	0.000
89	A	358	ILE	0	-0.001	-0.001	27.844	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	359	PRO	0	0.010	0.007	27.530	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	360	LEU	0	-0.005	-0.004	27.209	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	361	GLY	0	0.038	0.022	27.178	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	362	ILE	0	0.000	-0.006	22.274	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	363	ALA	0	-0.025	-0.008	22.567	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	364	GLU	-1	-0.849	-0.920	23.378	-0.201	-0.201	0.000	0.000	0.000	0.000
96	A	365	VAL	0	0.012	-0.001	18.966	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	366	HIS	0	-0.007	0.003	18.599	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	367	LYS	1	0.893	0.957	18.721	0.168	0.168	0.000	0.000	0.000	0.000
99	A	368	ARG	1	0.850	0.931	19.875	0.193	0.193	0.000	0.000	0.000	0.000
100	A	369	THR	0	0.007	0.002	14.016	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	370	LYS	1	0.947	0.968	14.869	0.265	0.265	0.000	0.000	0.000	0.000
102	A	371	ASP	-1	-0.865	-0.928	16.106	-0.275	-0.275	0.000	0.000	0.000	0.000
103	A	372	LEU	0	-0.004	0.005	13.428	0.011	0.011	0.000	0.000	0.000	0.000
104	A	373	ARG	1	0.903	0.927	9.505	1.032	1.032	0.000	0.000	0.000	0.000
105	A	374	ARG	1	0.832	0.918	12.298	0.266	0.266	0.000	0.000	0.000	0.000
106	A	375	HIS	0	-0.034	-0.029	14.918	0.053	0.053	0.000	0.000	0.000	0.000
107	A	376	LEU	0	0.035	0.026	9.986	0.041	0.041	0.000	0.000	0.000	0.000
108	A	377	ARG	1	0.906	0.949	8.810	0.724	0.724	0.000	0.000	0.000	0.000
109	A	378	ARG	1	0.902	0.935	11.580	0.281	0.281	0.000	0.000	0.000	0.000
110	A	379	ALA	0	0.043	0.036	13.239	0.039	0.039	0.000	0.000	0.000	0.000
111	A	380	ILE	0	0.008	0.028	8.887	0.050	0.050	0.000	0.000	0.000	0.000
112	A	381	VAL	0	-0.012	-0.006	12.340	0.045	0.045	0.000	0.000	0.000	0.000
113	A	382	ASP	-1	-0.788	-0.874	14.936	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	383	HIS	0	0.038	0.022	14.252	0.045	0.045	0.000	0.000	0.000	0.000
115	A	384	ILE	0	-0.031	-0.017	11.979	0.021	0.021	0.000	0.000	0.000	0.000
116	A	385	SER	0	-0.064	-0.040	16.246	0.005	0.005	0.000	0.000	0.000	0.000
117	A	386	ASP	-1	-0.767	-0.862	19.597	0.030	0.030	0.000	0.000	0.000	0.000
118	A	387	ALA	0	0.014	0.013	17.776	0.004	0.004	0.000	0.000	0.000	0.000
119	A	388	PHE	0	-0.071	-0.058	15.745	0.014	0.014	0.000	0.000	0.000	0.000
120	A	389	LEU	0	-0.029	0.008	20.724	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	390	ASP	-1	-0.794	-0.887	23.872	0.044	0.044	0.000	0.000	0.000	0.000
122	A	391	THR	0	-0.020	0.003	21.346	0.007	0.007	0.000	0.000	0.000	0.000
123	A	392	ARG	1	0.921	0.955	24.648	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	393	THR	0	0.015	-0.031	28.037	0.004	0.004	0.000	0.000	0.000	0.000
125	A	394	PRO	0	0.029	0.021	26.417	0.000	0.000	0.000	0.000	0.000	0.000
126	A	395	LEU	0	0.008	0.011	27.756	0.001	0.001	0.000	0.000	0.000	0.000
127	A	396	ILE	0	-0.040	-0.021	30.078	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	397	LEU	0	0.049	0.013	32.964	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	398	LEU	0	-0.026	-0.002	30.989	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	399	ILE	0	-0.025	-0.030	32.253	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	400	GLU	-1	-0.963	-0.985	35.684	0.044	0.044	0.000	0.000	0.000	0.000
132	A	401	ALA	0	0.029	0.025	37.641	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	402	ALA	0	0.012	0.006	37.428	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	403	LYS	1	0.905	0.932	38.381	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	404	GLU	-1	-0.971	-0.944	41.641	0.042	0.042	0.000	0.000	0.000	0.000
136	A	405	GLY	0	-0.036	-0.013	42.800	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	406	HIS	0	0.023	-0.010	41.591	0.002	0.002	0.000	0.000	0.000	0.000
138	A	407	GLU	-1	-0.700	-0.854	40.867	0.077	0.077	0.000	0.000	0.000	0.000
139	A	408	GLU	-1	-0.920	-0.968	40.074	0.060	0.060	0.000	0.000	0.000	0.000
140	A	409	ASN	0	0.014	0.006	38.750	0.004	0.004	0.000	0.000	0.000	0.000
141	A	410	THR	0	0.008	0.001	36.201	0.005	0.005	0.000	0.000	0.000	0.000
142	A	411	ARG	1	0.833	0.900	35.086	-0.077	-0.077	0.000	0.000	0.000	0.000
143	A	412	TYR	0	-0.001	0.012	33.891	0.006	0.006	0.000	0.000	0.000	0.000
144	A	413	ARG	1	0.957	0.969	32.749	-0.059	-0.059	0.000	0.000	0.000	0.000
145	A	414	SER	0	-0.018	0.001	31.113	0.009	0.009	0.000	0.000	0.000	0.000
146	A	415	LYS	1	0.938	0.973	29.533	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	416	MET	0	0.013	0.004	28.194	0.009	0.009	0.000	0.000	0.000	0.000
148	A	417	PHE	0	-0.018	-0.005	25.776	0.007	0.007	0.000	0.000	0.000	0.000
149	A	418	GLN	0	-0.017	-0.014	23.105	0.002	0.002	0.000	0.000	0.000	0.000
150	A	419	GLU	-1	-0.945	-0.980	23.476	0.145	0.145	0.000	0.000	0.000	0.000
151	A	420	HIS	0	0.030	0.018	22.369	0.016	0.016	0.000	0.000	0.000	0.000
152	A	421	ALA	0	-0.027	-0.019	21.147	0.012	0.012	0.000	0.000	0.000	0.000
153	A	422	ASN	0	-0.002	-0.018	19.179	0.042	0.042	0.000	0.000	0.000	0.000
154	A	423	GLU	-1	-0.897	-0.932	17.554	0.177	0.177	0.000	0.000	0.000	0.000
155	A	424	ILE	0	0.013	0.007	16.410	0.033	0.033	0.000	0.000	0.000	0.000
156	A	425	VAL	0	-0.046	-0.016	14.637	0.041	0.041	0.000	0.000	0.000	0.000
157	A	426	SER	0	-0.045	-0.024	13.068	0.121	0.121	0.000	0.000	0.000	0.000
158	A	427	VAL	0	0.068	0.031	11.858	0.085	0.085	0.000	0.000	0.000	0.000
159	A	428	ALA	0	-0.003	0.006	11.108	0.013	0.013	0.000	0.000	0.000	0.000
160	A	429	ARG	1	0.790	0.871	8.426	-0.643	-0.643	0.000	0.000	0.000	0.000
161	A	430	LEU	0	0.022	0.029	6.964	0.373	0.373	0.000	0.000	0.000	0.000
162	A	431	SER	0	0.004	-0.018	7.242	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	432	CYS	0	-0.082	-0.032	4.225	-0.542	-0.462	-0.001	-0.025	-0.054	0.000
164	A	433	GLN	0	-0.009	-0.003	2.360	-0.299	0.781	2.157	-1.652	-1.585	-0.008
165	A	434	LEU	0	-0.030	-0.022	3.230	-2.320	-2.178	0.161	-0.085	-0.218	-0.004
166	A	435	SER	0	0.020	0.019	3.424	-0.206	-0.094	0.002	-0.059	-0.055	0.000
167	A	436	SER	0	0.023	0.008	2.976	-3.105	-1.792	0.181	-0.654	-0.841	-0.006
168	A	437	ASP	-1	-0.822	-0.885	5.196	-0.208	-0.219	-0.001	-0.002	0.014	0.000
169	A	438	VAL	0	0.035	0.000	4.591	0.038	0.130	-0.001	-0.004	-0.088	0.000
170	A	439	GLU	-1	-0.919	-0.961	5.847	0.540	0.540	0.000	0.000	0.000	0.000
171	A	440	SER	0	-0.023	-0.034	8.422	0.232	0.232	0.000	0.000	0.000	0.000
172	A	441	VAL	0	0.005	0.006	3.128	0.057	0.440	0.026	-0.114	-0.295	0.000
173	A	442	SER	0	0.015	0.021	6.135	0.484	0.484	0.000	0.000	0.000	0.000
174	A	443	VAL	0	0.037	0.031	8.309	0.087	0.087	0.000	0.000	0.000	0.000
175	A	444	ILE	0	0.033	0.033	8.204	0.051	0.051	0.000	0.000	0.000	0.000
176	A	445	GLN	0	0.027	0.009	5.489	-0.296	-0.296	0.000	0.000	0.000	0.000
177	A	446	HIS	1	0.807	0.878	9.845	-0.775	-0.775	0.000	0.000	0.000	0.000
178	A	447	THR	0	-0.051	-0.047	12.971	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	448	ALA	0	0.035	0.025	12.422	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	449	ALA	0	0.018	0.006	13.937	-0.041	-0.041	0.000	0.000	0.000	0.000
181	A	450	GLN	0	-0.091	-0.050	15.658	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	451	LEU	0	0.027	0.021	16.985	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	452	GLU	-1	-0.797	-0.888	17.025	0.473	0.473	0.000	0.000	0.000	0.000
184	A	453	LYS	1	0.908	0.960	19.425	-0.353	-0.353	0.000	0.000	0.000	0.000
185	A	454	LEU	0	-0.038	-0.017	21.798	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	455	ALA	0	0.057	0.027	22.731	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	456	PRO	0	0.055	0.024	23.725	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	457	GLN	0	-0.042	-0.030	26.577	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	458	VAL	0	-0.011	0.003	26.389	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	459	ALA	0	0.020	0.014	28.861	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	460	GLN	0	-0.014	-0.019	30.678	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	461	ALA	0	0.014	0.019	32.352	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	462	ALA	0	0.055	0.016	33.586	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	463	ILE	0	-0.055	-0.028	34.616	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	464	LEU	0	-0.017	-0.011	36.198	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	465	LEU	0	-0.063	-0.024	38.047	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	466	CYS	0	-0.003	0.004	39.355	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	467	HIS	0	-0.102	-0.043	40.855	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	468	GLN	0	-0.076	-0.033	43.023	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	469	PRO	0	0.116	0.071	43.379	0.000	0.000	0.000	0.000	0.000	0.000
201	A	470	THR	0	-0.049	-0.023	44.456	0.000	0.000	0.000	0.000	0.000	0.000
202	A	471	SER	0	0.002	0.013	44.192	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	472	LYS	1	0.998	0.984	43.438	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	473	THR	0	0.000	-0.001	41.250	0.000	0.000	0.000	0.000	0.000	0.000
205	A	474	ALA	0	0.023	0.012	39.740	0.004	0.004	0.000	0.000	0.000	0.000
206	A	475	GLN	0	-0.035	-0.024	38.694	0.003	0.003	0.000	0.000	0.000	0.000
207	A	476	GLU	-1	-0.905	-0.960	37.993	0.061	0.061	0.000	0.000	0.000	0.000
208	A	477	ASN	0	-0.042	-0.020	34.439	0.005	0.005	0.000	0.000	0.000	0.000
209	A	478	MET	0	0.069	0.052	31.865	0.007	0.007	0.000	0.000	0.000	0.000
210	A	479	GLU	-1	-0.889	-0.953	32.951	0.069	0.069	0.000	0.000	0.000	0.000
211	A	480	THR	0	-0.054	-0.025	31.319	0.001	0.001	0.000	0.000	0.000	0.000
212	A	481	TYR	0	-0.037	-0.022	28.441	0.004	0.004	0.000	0.000	0.000	0.000
213	A	482	LYS	1	0.903	0.966	28.224	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	483	ASN	0	-0.024	-0.021	28.195	0.000	0.000	0.000	0.000	0.000	0.000
215	A	484	ALA	0	0.042	0.035	25.812	0.002	0.002	0.000	0.000	0.000	0.000
216	A	485	TRP	0	0.033	0.006	21.865	0.017	0.017	0.000	0.000	0.000	0.000
217	A	486	PHE	0	-0.027	-0.031	23.170	0.004	0.004	0.000	0.000	0.000	0.000
218	A	487	ASP	-1	-0.938	-0.958	23.746	0.082	0.082	0.000	0.000	0.000	0.000
219	A	488	LYS	1	0.871	0.938	19.407	-0.201	-0.201	0.000	0.000	0.000	0.000
220	A	489	VAL	0	0.063	0.031	18.693	0.011	0.011	0.000	0.000	0.000	0.000
221	A	490	ARG	1	0.964	1.009	19.236	-0.064	-0.064	0.000	0.000	0.000	0.000
222	A	491	LEU	0	-0.015	0.002	16.186	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	492	LEU	0	-0.011	-0.013	13.119	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	493	THR	0	-0.023	-0.033	14.761	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	494	THR	0	0.016	0.010	16.560	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	495	ALA	0	-0.030	-0.019	11.997	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	496	LEU	0	0.008	-0.005	10.726	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	497	ASP	-1	-0.785	-0.882	12.750	-0.114	-0.114	0.000	0.000	0.000	0.000
229	A	498	ASN	0	-0.031	-0.014	13.007	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	499	ILE	0	-0.054	-0.003	7.614	-0.084	-0.084	0.000	0.000	0.000	0.000
231	A	500	THR	0	-0.067	-0.047	9.962	-0.083	-0.083	0.000	0.000	0.000	0.000
232	A	501	THR	0	-0.023	-0.007	12.724	0.026	0.026	0.000	0.000	0.000	0.000
233	A	502	LEU	0	0.119	0.050	15.051	0.028	0.028	0.000	0.000	0.000	0.000
234	A	503	ASP	-1	-0.893	-0.958	18.617	-0.175	-0.175	0.000	0.000	0.000	0.000
235	A	504	ASP	-1	-0.830	-0.913	14.562	-0.315	-0.315	0.000	0.000	0.000	0.000
236	A	505	PHE	0	0.020	0.002	17.398	0.028	0.028	0.000	0.000	0.000	0.000
237	A	506	LEU	0	0.028	0.017	18.645	0.026	0.026	0.000	0.000	0.000	0.000
238	A	507	ALA	0	-0.039	-0.017	20.705	0.015	0.015	0.000	0.000	0.000	0.000
239	A	508	VAL	0	-0.056	-0.028	17.859	0.010	0.010	0.000	0.000	0.000	0.000
240	A	509	SER	0	0.015	0.003	21.162	0.022	0.022	0.000	0.000	0.000	0.000
241	A	510	GLU	-1	-0.895	-0.935	23.311	-0.075	-0.075	0.000	0.000	0.000	0.000
242	A	511	ALA	0	-0.030	-0.022	23.756	0.008	0.008	0.000	0.000	0.000	0.000
243	A	512	HIS	0	-0.001	-0.003	20.277	0.013	0.013	0.000	0.000	0.000	0.000
244	A	513	ILE	0	0.011	0.015	25.452	0.009	0.009	0.000	0.000	0.000	0.000
245	A	514	VAL	0	-0.011	-0.001	28.607	0.005	0.005	0.000	0.000	0.000	0.000
246	A	515	GLU	-1	-0.846	-0.919	25.057	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	516	ASP	-1	-0.802	-0.872	28.217	0.006	0.006	0.000	0.000	0.000	0.000
248	A	517	CYS	0	-0.044	-0.022	30.542	0.004	0.004	0.000	0.000	0.000	0.000
249	A	518	GLU	-1	-0.919	-0.967	31.831	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	519	ARG	1	0.865	0.910	27.051	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	520	GLY	0	-0.002	-0.006	33.724	0.003	0.003	0.000	0.000	0.000	0.000
252	A	521	ILE	0	0.003	-0.001	36.365	0.001	0.001	0.000	0.000	0.000	0.000
253	A	522	LYS	1	0.944	0.968	35.660	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	523	GLY	0	0.046	0.031	38.027	0.002	0.002	0.000	0.000	0.000	0.000
255	A	524	ILE	0	-0.079	-0.021	39.532	0.001	0.001	0.000	0.000	0.000	0.000
256	A	525	THR	0	-0.080	-0.056	41.450	0.000	0.000	0.000	0.000	0.000	0.000
257	A	526	ALA	0	-0.039	-0.002	41.437	0.000	0.000	0.000	0.000	0.000	0.000
258	A	538	CYS	0	-0.003	-0.028	30.376	0.002	0.002	0.000	0.000	0.000	0.000
259	A	539	GLU	-1	-0.972	-0.975	32.314	0.014	0.014	0.000	0.000	0.000	0.000
260	A	540	THR	0	0.047	0.021	34.972	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	541	VAL	0	0.067	0.021	35.913	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	542	ASP	-1	-0.871	-0.932	36.849	0.020	0.020	0.000	0.000	0.000	0.000
263	A	543	CYS	0	-0.052	-0.029	32.153	0.002	0.002	0.000	0.000	0.000	0.000
264	A	544	ALA	0	0.007	0.020	31.983	0.000	0.000	0.000	0.000	0.000	0.000
265	A	545	ALA	0	0.031	0.005	32.199	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	546	GLY	0	-0.010	-0.008	32.435	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	547	SER	0	-0.021	-0.012	27.857	0.003	0.003	0.000	0.000	0.000	0.000
268	A	548	ILE	0	0.023	0.014	28.159	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	549	ARG	1	0.932	0.970	29.760	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	550	GLY	0	0.019	0.010	27.717	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	551	ARG	1	0.825	0.875	22.938	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	552	ALA	0	0.010	0.011	25.685	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	553	LEU	0	-0.021	-0.022	28.152	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	554	ARG	1	0.855	0.941	18.349	0.009	0.009	0.000	0.000	0.000	0.000
275	A	555	VAL	0	-0.001	0.003	23.724	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	556	CYS	0	-0.078	-0.033	24.998	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	557	ASP	-1	-0.933	-0.962	24.230	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	558	VAL	0	-0.031	-0.016	19.884	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	559	VAL	0	-0.007	-0.003	22.469	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	560	ASP	-1	-0.885	-0.957	24.798	-0.055	-0.055	0.000	0.000	0.000	0.000
281	A	561	ALA	0	-0.032	-0.016	22.598	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	562	GLU	-1	-0.951	-0.974	20.229	-0.199	-0.199	0.000	0.000	0.000	0.000
283	A	563	MET	0	-0.061	-0.033	23.236	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	564	ASP	-1	-0.855	-0.905	26.527	-0.056	-0.056	0.000	0.000	0.000	0.000
285	A	565	PHE	0	-0.069	-0.025	20.574	0.005	0.005	0.000	0.000	0.000	0.000
286	A	566	LEU	0	-0.066	-0.012	24.666	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	567	GLN	0	-0.020	-0.006	27.090	0.005	0.005	0.000	0.000	0.000	0.000
288	A	568	ASN	0	-0.032	-0.022	30.513	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	569	SER	0	-0.020	-0.022	32.219	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	570	GLU	-1	-0.869	-0.937	34.815	-0.063	-0.063	0.000	0.000	0.000	0.000
291	A	571	TYR	0	-0.046	-0.007	27.401	0.002	0.002	0.000	0.000	0.000	0.000
292	A	572	THR	0	0.094	0.035	29.405	0.000	0.000	0.000	0.000	0.000	0.000
293	A	573	GLU	-1	-0.958	-0.974	31.640	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	574	THR	0	-0.034	-0.033	34.478	0.006	0.006	0.000	0.000	0.000	0.000
295	A	575	VAL	0	0.020	0.008	28.317	0.004	0.004	0.000	0.000	0.000	0.000
296	A	576	LYS	1	0.865	0.913	29.959	0.058	0.058	0.000	0.000	0.000	0.000
297	A	577	GLN	0	-0.071	-0.022	32.298	0.009	0.009	0.000	0.000	0.000	0.000
298	A	578	ALA	0	0.028	0.011	32.559	0.005	0.005	0.000	0.000	0.000	0.000
299	A	579	VAL	0	0.041	0.022	29.079	0.004	0.004	0.000	0.000	0.000	0.000
300	A	580	ARG	1	0.948	0.972	31.876	0.033	0.033	0.000	0.000	0.000	0.000
301	A	581	ILE	0	-0.015	0.021	34.910	0.006	0.006	0.000	0.000	0.000	0.000
302	A	582	LEU	0	0.035	0.016	29.900	0.005	0.005	0.000	0.000	0.000	0.000
303	A	583	LYS	1	0.985	0.976	30.199	0.021	0.021	0.000	0.000	0.000	0.000
304	A	584	THR	0	-0.129	-0.082	33.818	0.005	0.005	0.000	0.000	0.000	0.000
305	A	585	GLN	0	0.002	0.004	37.372	0.001	0.001	0.000	0.000	0.000	0.000
306	A	586	ARG	1	0.904	0.963	35.669	0.033	0.033	0.000	0.000	0.000	0.000
307	A	587	VAL	0	0.042	0.020	32.745	0.003	0.003	0.000	0.000	0.000	0.000
308	A	588	ASP	-1	-0.911	-0.953	35.743	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	589	GLN	0	-0.008	-0.016	39.026	0.000	0.000	0.000	0.000	0.000	0.000
310	A	590	PHE	0	-0.018	-0.005	34.506	0.001	0.001	0.000	0.000	0.000	0.000
311	A	591	ALA	0	-0.009	-0.012	37.131	0.002	0.002	0.000	0.000	0.000	0.000
312	A	592	GLU	-1	-0.966	-0.971	38.714	0.000	0.000	0.000	0.000	0.000	0.000
313	A	593	ARG	1	0.839	0.890	42.034	0.014	0.014	0.000	0.000	0.000	0.000
314	A	594	ALA	0	0.013	0.006	38.798	0.001	0.001	0.000	0.000	0.000	0.000
315	A	595	SER	0	-0.004	0.011	40.740	0.002	0.002	0.000	0.000	0.000	0.000
316	A	596	ALA	0	0.001	-0.007	42.232	0.001	0.001	0.000	0.000	0.000	0.000
317	A	597	LEU	0	-0.041	-0.018	41.550	0.001	0.001	0.000	0.000	0.000	0.000
318	A	598	ALA	0	0.024	0.008	41.347	0.001	0.001	0.000	0.000	0.000	0.000
319	A	599	ASN	0	0.011	-0.003	43.385	0.003	0.003	0.000	0.000	0.000	0.000
320	A	600	ARG	1	0.797	0.897	46.534	0.000	0.000	0.000	0.000	0.000	0.000
321	A	601	GLN	0	-0.028	-0.012	42.671	0.000	0.000	0.000	0.000	0.000	0.000
322	A	602	GLU	-1	-0.952	-0.965	45.552	0.023	0.023	0.000	0.000	0.000	0.000
323	A	603	ALA	0	-0.067	-0.016	47.361	0.001	0.001	0.000	0.000	0.000	0.000
324	A	604	HIS	0	0.001	-0.019	50.891	0.001	0.001	0.000	0.000	0.000	0.000
325	A	605	GLY	0	0.081	0.046	48.324	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	606	LEU	0	-0.081	-0.033	49.356	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	607	THR	0	-0.090	-0.060	50.967	0.000	0.000	0.000	0.000	0.000	0.000
328	A	608	TRP	0	0.006	0.021	45.544	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	609	ASP	-1	-0.824	-0.915	51.799	0.000	0.000	0.000	0.000	0.000	0.000
330	A	610	PRO	0	-0.022	-0.047	50.340	0.000	0.000	0.000	0.000	0.000	0.000
331	A	611	LYS	1	0.932	0.983	50.227	0.008	0.008	0.000	0.000	0.000	0.000
332	A	612	THR	0	0.052	0.026	49.906	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	613	LYS	1	0.885	0.961	46.580	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	614	GLU	-1	-0.931	-0.964	46.143	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	615	GLU	-1	-0.970	-0.990	46.720	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	616	GLU	-1	-0.749	-0.883	45.364	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	617	MET	0	-0.037	-0.005	41.503	0.000	0.000	0.000	0.000	0.000	0.000
338	A	618	ASN	0	-0.017	-0.021	42.036	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	619	GLU	-1	-0.832	-0.885	43.305	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	620	PHE	0	0.005	-0.001	35.820	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	621	ILE	0	0.046	0.024	38.551	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	622	ASN	0	-0.016	0.001	38.871	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	623	ALA	0	-0.021	0.001	39.796	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	624	CYS	0	-0.010	-0.007	34.838	0.000	0.000	0.000	0.000	0.000	0.000
345	A	625	THR	0	-0.042	-0.031	35.080	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	626	LEU	0	-0.047	-0.013	36.631	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	627	VAL	0	-0.004	-0.002	31.389	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	628	HIS	0	-0.001	-0.007	29.987	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	629	ASP	-1	-0.842	-0.947	32.097	-0.051	-0.051	0.000	0.000	0.000	0.000
350	A	630	ALA	0	-0.013	0.005	33.862	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	631	VAL	0	-0.002	-0.005	27.420	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	632	LYS	1	0.911	0.964	29.287	0.050	0.050	0.000	0.000	0.000	0.000
353	A	633	ASP	-1	-0.920	-0.952	30.976	-0.063	-0.063	0.000	0.000	0.000	0.000
354	A	634	ILE	0	-0.053	-0.020	27.569	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	635	ARG	1	0.844	0.910	23.670	0.115	0.115	0.000	0.000	0.000	0.000
356	A	636	HIS	0	0.004	0.007	28.023	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	637	ALA	0	-0.006	-0.014	31.111	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	638	LEU	0	-0.022	-0.009	24.893	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	639	LEU	0	-0.029	-0.001	26.853	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	640	MET	0	-0.080	-0.022	29.354	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	641	ASN	0	0.015	0.008	27.656	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:270:GLY)