FMO DATABASE

FMODB ID: R9828

Calculation Name: 2BE1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BE1

Chain ID: A

ChEMBL ID:

UniProt ID: P32361

Base Structure: X-ray

Registration Date: 2023-06-22

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4363652.483851
FMO2-HF: Nuclear repulsion	4245018.271586
FMO2-HF: Total energy	-118634.212265
FMO2-MP2: Total energy	-118983.593395

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:111:ASN)

Summations of interaction energy for fragment #1(A:111:ASN)

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.
-36.935	-30.797	21.957	-12.858	-15.234	-0.071

Interaction energy analysis for fragmet #1(A:111:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.005

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	113	SER	0	-0.023	-0.031	3.565	-2.263	0.421	-0.022	-1.429	-1.232	0.002
4	A	114	LEU	0	0.028	0.032	4.475	-0.117	0.078	-0.001	-0.015	-0.179	0.000
5	A	115	ASN	0	0.007	0.008	6.305	0.196	0.196	0.000	0.000	0.000	0.000
6	A	116	GLU	-1	-0.880	-0.922	4.346	1.109	1.221	-0.001	-0.004	-0.106	0.000
7	A	117	LEU	0	0.002	-0.009	1.986	-1.473	-1.259	3.309	-1.407	-2.115	-0.006
8	A	118	SER	0	0.009	0.006	5.910	-0.132	-0.132	0.000	0.000	0.000	0.000
9	A	119	LEU	0	-0.024	0.002	9.166	0.269	0.269	0.000	0.000	0.000	0.000
10	A	120	SER	0	0.004	0.004	11.479	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	121	ASP	-1	-0.786	-0.906	13.309	0.312	0.312	0.000	0.000	0.000	0.000
12	A	122	ILE	0	-0.072	-0.032	14.105	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	123	LEU	0	0.011	0.009	14.605	0.058	0.058	0.000	0.000	0.000	0.000
14	A	124	ILE	0	0.009	0.003	13.015	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	125	ALA	0	0.015	0.001	16.509	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	126	ALA	0	0.005	0.002	19.309	0.012	0.012	0.000	0.000	0.000	0.000
17	A	127	ASP	-1	-0.781	-0.891	21.136	0.028	0.028	0.000	0.000	0.000	0.000
18	A	128	VAL	0	0.016	-0.002	24.715	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	129	GLU	-1	-0.771	-0.863	26.901	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	130	GLY	0	-0.024	-0.004	24.499	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	131	GLY	0	-0.015	0.006	23.629	0.005	0.005	0.000	0.000	0.000	0.000
22	A	132	LEU	0	-0.052	-0.023	17.146	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	133	HIS	1	0.797	0.846	20.278	-0.111	-0.111	0.000	0.000	0.000	0.000
24	A	134	ALA	0	0.035	0.040	17.916	0.021	0.021	0.000	0.000	0.000	0.000
25	A	135	VAL	0	-0.055	-0.036	19.113	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	136	ASP	-1	-0.751	-0.835	19.407	0.316	0.316	0.000	0.000	0.000	0.000
27	A	137	ARG	1	0.820	0.882	15.103	-0.382	-0.382	0.000	0.000	0.000	0.000
28	A	138	ARG	1	0.761	0.839	20.262	-0.351	-0.351	0.000	0.000	0.000	0.000
29	A	139	ASN	0	-0.096	-0.066	23.207	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	140	GLY	0	0.066	0.043	24.277	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	141	HIS	0	-0.028	-0.025	25.359	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	142	ILE	0	-0.020	-0.015	23.857	0.025	0.025	0.000	0.000	0.000	0.000
33	A	143	ILE	0	-0.021	0.001	19.303	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	144	TRP	0	0.018	0.008	16.880	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	145	SER	0	-0.043	-0.031	22.875	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	146	ILE	0	-0.016	0.019	20.136	0.002	0.002	0.000	0.000	0.000	0.000
37	A	147	GLU	-1	-0.897	-0.949	24.399	0.065	0.065	0.000	0.000	0.000	0.000
38	A	148	PRO	0	0.037	0.016	25.980	0.004	0.004	0.000	0.000	0.000	0.000
39	A	149	GLU	-1	-0.868	-0.938	26.986	0.018	0.018	0.000	0.000	0.000	0.000
40	A	150	ASN	0	-0.114	-0.052	24.357	0.002	0.002	0.000	0.000	0.000	0.000
41	A	151	PHE	0	-0.112	-0.067	20.594	0.000	0.000	0.000	0.000	0.000	0.000
42	A	152	GLN	0	0.056	0.018	22.633	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	153	PRO	0	0.074	0.056	25.462	0.004	0.004	0.000	0.000	0.000	0.000
44	A	154	LEU	0	-0.054	-0.003	21.863	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	155	ILE	0	-0.010	-0.015	25.787	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	156	GLU	-1	-0.876	-0.915	28.895	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	157	ILE	0	-0.018	-0.017	31.989	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	158	GLN	0	0.018	0.030	34.818	0.004	0.004	0.000	0.000	0.000	0.000
49	A	159	GLU	-1	-0.780	-0.887	37.935	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	160	PRO	0	-0.004	0.009	40.495	0.004	0.004	0.000	0.000	0.000	0.000
51	A	161	SER	0	-0.021	-0.056	44.250	0.004	0.004	0.000	0.000	0.000	0.000
52	A	162	ARG	1	0.734	0.849	39.196	0.036	0.036	0.000	0.000	0.000	0.000
53	A	163	LEU	0	-0.032	-0.011	45.481	0.002	0.002	0.000	0.000	0.000	0.000
54	A	164	GLU	-1	-0.911	-0.928	49.234	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	165	THR	0	-0.019	-0.033	46.503	0.000	0.000	0.000	0.000	0.000	0.000
56	A	166	TYR	0	-0.077	-0.044	47.424	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	167	GLU	-1	-0.859	-0.898	43.431	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	168	THR	0	-0.030	-0.031	39.436	0.003	0.003	0.000	0.000	0.000	0.000
59	A	169	LEU	0	-0.022	-0.004	34.706	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	170	ILE	0	-0.003	0.006	33.424	0.004	0.004	0.000	0.000	0.000	0.000
61	A	171	ILE	0	0.020	0.001	27.922	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	172	GLU	-1	-0.726	-0.805	26.427	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	173	PRO	0	-0.031	-0.002	25.688	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	174	PHE	0	0.017	-0.008	19.507	0.003	0.003	0.000	0.000	0.000	0.000
65	A	175	GLY	0	0.044	0.016	19.224	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	176	ASP	-1	-0.815	-0.872	20.286	-0.314	-0.314	0.000	0.000	0.000	0.000
67	A	177	GLY	0	0.026	0.035	22.717	0.005	0.005	0.000	0.000	0.000	0.000
68	A	178	ASN	0	-0.010	-0.011	25.601	0.008	0.008	0.000	0.000	0.000	0.000
69	A	179	ILE	0	0.020	0.017	28.115	0.011	0.011	0.000	0.000	0.000	0.000
70	A	180	TYR	0	-0.080	-0.074	29.944	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	181	TYR	0	-0.042	-0.045	34.647	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	182	PHE	0	0.014	0.013	38.275	0.002	0.002	0.000	0.000	0.000	0.000
73	A	183	ASN	0	0.081	0.037	41.139	0.001	0.001	0.000	0.000	0.000	0.000
74	A	184	ALA	0	0.010	0.010	44.824	0.000	0.000	0.000	0.000	0.000	0.000
75	A	185	HIS	0	-0.020	0.002	47.716	0.000	0.000	0.000	0.000	0.000	0.000
76	A	186	GLN	0	0.009	0.004	45.460	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	187	GLY	0	0.017	0.033	44.340	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	188	LEU	0	-0.033	-0.010	36.451	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	189	GLN	0	-0.057	-0.042	39.066	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	190	LYS	1	0.883	0.929	30.070	0.138	0.138	0.000	0.000	0.000	0.000
81	A	191	LEU	0	0.034	0.031	34.183	0.001	0.001	0.000	0.000	0.000	0.000
82	A	192	PRO	0	-0.050	-0.025	33.027	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	193	LEU	0	0.004	-0.007	31.006	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	194	SER	0	-0.036	-0.048	25.450	0.008	0.008	0.000	0.000	0.000	0.000
85	A	195	ILE	0	0.073	0.033	26.276	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	196	ARG	1	0.881	0.954	18.438	0.364	0.364	0.000	0.000	0.000	0.000
87	A	197	GLN	0	-0.002	0.008	24.756	0.000	0.000	0.000	0.000	0.000	0.000
88	A	198	LEU	0	0.028	0.022	27.158	0.001	0.001	0.000	0.000	0.000	0.000
89	A	199	VAL	0	0.012	0.005	26.308	0.007	0.007	0.000	0.000	0.000	0.000
90	A	200	SER	0	-0.106	-0.070	24.831	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	201	THR	0	-0.077	-0.043	27.105	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	202	SER	0	-0.044	0.014	30.464	0.020	0.020	0.000	0.000	0.000	0.000
93	A	203	PRO	0	-0.057	-0.032	31.563	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	204	LEU	0	0.015	0.001	34.729	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	205	HIS	0	-0.074	-0.042	37.073	0.002	0.002	0.000	0.000	0.000	0.000
96	A	206	LEU	0	0.004	-0.005	40.612	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	207	LYS	1	0.837	0.902	42.712	0.075	0.075	0.000	0.000	0.000	0.000
98	A	208	THR	0	-0.042	-0.025	46.264	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	209	ASN	0	-0.015	-0.009	47.801	0.005	0.005	0.000	0.000	0.000	0.000
100	A	220	GLU	-1	-0.928	-0.948	50.023	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	221	ASP	-1	-0.801	-0.900	47.424	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	222	GLU	-1	-0.856	-0.908	45.716	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	223	LYS	1	0.871	0.935	40.906	0.075	0.075	0.000	0.000	0.000	0.000
104	A	224	VAL	0	-0.027	-0.027	38.737	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	225	TYR	0	-0.002	0.014	34.639	0.004	0.004	0.000	0.000	0.000	0.000
106	A	226	THR	0	0.012	-0.015	34.192	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	227	GLY	0	0.031	0.012	30.088	0.006	0.006	0.000	0.000	0.000	0.000
108	A	228	SER	0	-0.081	-0.056	28.126	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	229	MET	0	-0.001	-0.005	18.716	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	230	ARG	1	0.804	0.881	22.282	0.130	0.130	0.000	0.000	0.000	0.000
111	A	231	THR	0	0.032	0.003	15.649	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	232	ILE	0	-0.052	-0.018	17.696	0.010	0.010	0.000	0.000	0.000	0.000
113	A	233	MET	0	-0.016	0.018	9.938	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	234	TYR	0	0.037	0.010	14.680	0.008	0.008	0.000	0.000	0.000	0.000
115	A	235	THR	0	-0.025	-0.007	12.930	0.046	0.046	0.000	0.000	0.000	0.000
116	A	236	ILE	0	0.013	0.000	14.317	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	237	ASN	0	0.026	0.005	14.755	0.172	0.172	0.000	0.000	0.000	0.000
118	A	238	MET	0	-0.015	-0.002	11.768	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	239	LEU	0	-0.025	0.002	16.028	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	240	ASN	0	-0.066	-0.048	19.240	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	241	GLY	0	0.041	0.025	19.581	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	242	GLU	-1	-0.877	-0.920	20.361	0.245	0.245	0.000	0.000	0.000	0.000
123	A	243	ILE	0	0.004	-0.015	19.266	0.042	0.042	0.000	0.000	0.000	0.000
124	A	244	ILE	0	0.011	0.017	17.229	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	245	SER	0	-0.073	-0.041	16.907	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	246	ALA	0	0.017	0.011	17.967	0.022	0.022	0.000	0.000	0.000	0.000
127	A	247	PHE	0	0.034	0.014	15.913	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	248	GLY	0	0.086	0.045	18.562	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	249	PRO	0	-0.067	-0.055	20.001	0.031	0.031	0.000	0.000	0.000	0.000
130	A	250	GLY	0	0.081	0.060	22.439	0.005	0.005	0.000	0.000	0.000	0.000
131	A	251	SER	0	-0.024	-0.016	23.799	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	252	LYS	1	0.848	0.928	21.967	0.084	0.084	0.000	0.000	0.000	0.000
133	A	253	ASN	0	0.009	0.020	21.438	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	254	GLY	0	0.029	0.012	19.987	0.007	0.007	0.000	0.000	0.000	0.000
135	A	275	GLU	-1	-0.899	-0.962	12.775	0.525	0.525	0.000	0.000	0.000	0.000
136	A	276	ASN	0	-0.047	-0.030	12.778	0.103	0.103	0.000	0.000	0.000	0.000
137	A	277	MET	0	0.004	0.009	12.572	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	278	ILE	0	-0.004	0.002	9.314	0.291	0.291	0.000	0.000	0.000	0.000
139	A	279	VAL	0	0.004	-0.005	8.244	-0.243	-0.243	0.000	0.000	0.000	0.000
140	A	280	ILE	0	-0.011	-0.001	9.864	0.045	0.045	0.000	0.000	0.000	0.000
141	A	281	GLY	0	0.037	0.004	12.159	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	282	LYS	1	0.835	0.917	13.541	0.087	0.087	0.000	0.000	0.000	0.000
143	A	283	THR	0	-0.037	-0.008	17.020	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	284	ILE	0	0.019	-0.016	18.933	0.033	0.033	0.000	0.000	0.000	0.000
145	A	285	PHE	0	0.010	0.005	20.524	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	286	GLU	-1	-0.763	-0.828	25.067	-0.104	-0.104	0.000	0.000	0.000	0.000
147	A	287	LEU	0	0.005	-0.011	28.727	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	288	GLY	0	0.045	0.049	31.623	0.010	0.010	0.000	0.000	0.000	0.000
149	A	289	ILE	0	-0.013	-0.016	35.264	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	290	HIS	0	-0.028	-0.010	37.910	0.004	0.004	0.000	0.000	0.000	0.000
151	A	291	SER	0	-0.009	-0.053	41.177	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	292	TYR	0	-0.027	-0.015	44.276	0.004	0.004	0.000	0.000	0.000	0.000
153	A	293	ASP	-1	-0.781	-0.847	46.979	-0.062	-0.062	0.000	0.000	0.000	0.000
154	A	294	GLY	0	0.010	0.013	47.476	0.004	0.004	0.000	0.000	0.000	0.000
155	A	295	ALA	0	-0.044	-0.009	45.256	0.001	0.001	0.000	0.000	0.000	0.000
156	A	296	SER	0	-0.086	-0.064	40.695	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	297	TYR	0	0.018	-0.001	37.606	0.003	0.003	0.000	0.000	0.000	0.000
158	A	298	ASN	0	-0.065	-0.039	34.627	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	299	VAL	0	0.016	0.015	30.613	0.006	0.006	0.000	0.000	0.000	0.000
160	A	300	THR	0	-0.033	-0.011	28.364	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	301	TYR	0	0.017	-0.004	21.614	0.014	0.014	0.000	0.000	0.000	0.000
162	A	302	SER	0	-0.053	-0.027	22.525	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	303	THR	0	-0.029	-0.019	18.614	0.010	0.010	0.000	0.000	0.000	0.000
164	A	304	TRP	0	0.035	0.012	16.263	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	305	GLN	0	-0.052	-0.033	11.750	0.018	0.018	0.000	0.000	0.000	0.000
166	A	306	GLN	0	0.056	0.025	6.695	0.295	0.295	0.000	0.000	0.000	0.000
167	A	307	ASN	0	0.011	-0.011	4.433	0.250	0.307	-0.001	0.000	-0.055	0.000
168	A	308	VAL	0	0.016	0.003	6.911	-0.511	-0.511	0.000	0.000	0.000	0.000
169	A	309	LEU	0	-0.012	-0.001	3.995	0.146	0.332	0.000	-0.026	-0.160	0.000
170	A	310	ASP	-1	-0.761	-0.884	1.918	-18.791	-19.283	6.202	-2.991	-2.720	-0.045
171	A	311	VAL	0	-0.005	0.007	4.513	1.083	1.146	-0.001	-0.012	-0.050	0.000
172	A	312	PRO	0	-0.011	-0.018	6.130	0.461	0.461	0.000	0.000	0.000	0.000
173	A	313	LEU	0	-0.029	-0.011	2.871	-0.410	0.611	0.416	-0.452	-0.985	0.004
174	A	314	ALA	0	0.027	0.012	7.412	0.538	0.538	0.000	0.000	0.000	0.000
175	A	315	LEU	0	-0.037	-0.017	10.064	0.192	0.192	0.000	0.000	0.000	0.000
176	A	316	GLN	0	-0.032	-0.017	7.650	0.332	0.332	0.000	0.000	0.000	0.000
177	A	317	ASN	0	-0.041	-0.015	10.700	0.195	0.195	0.000	0.000	0.000	0.000
178	A	318	THR	0	-0.035	-0.028	12.172	0.036	0.036	0.000	0.000	0.000	0.000
179	A	319	PHE	0	-0.038	-0.022	15.441	0.012	0.012	0.000	0.000	0.000	0.000
180	A	320	SER	0	0.026	0.022	14.745	0.023	0.023	0.000	0.000	0.000	0.000
181	A	321	LYS	1	0.807	0.907	7.915	-0.374	-0.374	0.000	0.000	0.000	0.000
182	A	322	ASP	-1	-0.821	-0.889	14.833	0.227	0.227	0.000	0.000	0.000	0.000
183	A	323	GLY	0	0.053	0.031	17.504	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	324	MET	0	-0.092	-0.050	20.535	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	325	CYS	0	-0.038	-0.010	19.770	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	326	ILE	0	-0.028	-0.022	20.025	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	327	ALA	0	0.026	0.017	21.915	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	328	PRO	0	-0.004	0.010	23.152	0.015	0.015	0.000	0.000	0.000	0.000
189	A	329	PHE	0	-0.002	-0.017	25.948	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	330	ARG	1	0.930	0.946	29.681	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	331	ASP	-1	-0.850	-0.905	32.410	0.032	0.032	0.000	0.000	0.000	0.000
192	A	332	LYS	1	0.843	0.921	30.336	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	333	SER	0	0.004	0.010	29.060	0.011	0.011	0.000	0.000	0.000	0.000
194	A	334	LEU	0	0.018	-0.001	22.293	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	335	LEU	0	-0.012	0.002	26.560	0.007	0.007	0.000	0.000	0.000	0.000
196	A	336	ALA	0	0.042	0.021	24.445	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	337	SER	0	0.018	-0.002	24.850	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	338	ASP	-1	-0.720	-0.849	24.538	0.063	0.063	0.000	0.000	0.000	0.000
199	A	339	LEU	0	0.010	0.011	20.447	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	340	ASP	-1	-0.950	-0.965	24.315	0.046	0.046	0.000	0.000	0.000	0.000
201	A	341	PHE	0	-0.046	-0.042	27.172	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	342	ARG	1	0.797	0.886	25.364	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	343	ILE	0	-0.035	0.003	28.984	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	344	ALA	0	0.011	-0.001	29.264	0.008	0.008	0.000	0.000	0.000	0.000
205	A	345	ARG	1	0.759	0.856	27.081	-0.074	-0.074	0.000	0.000	0.000	0.000
206	A	346	TRP	0	-0.012	0.009	22.261	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	347	VAL	0	-0.001	-0.011	28.562	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	348	SER	0	-0.008	0.006	26.370	0.003	0.003	0.000	0.000	0.000	0.000
209	A	349	PRO	0	-0.005	-0.004	28.008	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	350	THR	0	-0.024	0.005	29.294	0.002	0.002	0.000	0.000	0.000	0.000
211	A	351	PHE	0	0.041	0.020	24.097	0.008	0.008	0.000	0.000	0.000	0.000
212	A	352	PRO	0	-0.015	-0.009	27.904	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	353	GLY	0	0.056	0.031	28.891	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	354	ILE	0	0.009	-0.003	28.428	0.011	0.011	0.000	0.000	0.000	0.000
215	A	355	ILE	0	-0.030	-0.011	22.355	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	356	VAL	0	-0.022	-0.009	23.149	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	357	GLY	0	0.008	0.013	19.201	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	358	LEU	0	-0.015	-0.016	17.723	0.036	0.036	0.000	0.000	0.000	0.000
219	A	359	PHE	0	-0.023	-0.011	12.450	-0.073	-0.073	0.000	0.000	0.000	0.000
220	A	360	ASP	-1	-0.696	-0.807	12.120	0.301	0.301	0.000	0.000	0.000	0.000
221	A	361	VAL	0	-0.005	-0.012	8.822	0.034	0.034	0.000	0.000	0.000	0.000
222	A	362	PHE	0	0.018	-0.001	6.793	-0.336	-0.336	0.000	0.000	0.000	0.000
223	A	363	ASN	0	-0.020	-0.025	7.168	0.525	0.525	0.000	0.000	0.000	0.000
224	A	364	ASP	-1	-0.708	-0.808	1.911	-12.373	-12.519	7.196	-3.816	-3.234	-0.045
225	A	365	LEU	0	-0.028	-0.022	4.933	-0.043	-0.015	-0.001	-0.003	-0.023	0.000
226	A	366	ARG	1	0.698	0.811	2.211	-4.398	-3.826	2.414	-1.392	-1.595	0.007
227	A	367	THR	0	-0.047	-0.071	4.385	-0.224	-0.146	-0.001	-0.008	-0.069	0.000
228	A	368	ASN	0	-0.052	-0.017	7.072	-0.074	-0.074	0.000	0.000	0.000	0.000
229	A	369	GLU	-1	-0.868	-0.883	4.364	2.108	2.337	-0.001	-0.033	-0.195	0.000
230	A	370	ASN	0	-0.035	-0.027	6.403	0.192	0.192	0.000	0.000	0.000	0.000
231	A	371	ILE	0	0.026	0.022	2.316	-2.785	-1.475	2.450	-1.270	-2.490	0.012
232	A	372	LEU	0	-0.014	-0.005	5.455	-0.794	-0.767	-0.001	0.000	-0.026	0.000
233	A	373	VAL	0	-0.017	-0.015	7.116	-0.487	-0.487	0.000	0.000	0.000	0.000
234	A	374	PRO	0	0.007	-0.003	9.517	0.118	0.118	0.000	0.000	0.000	0.000
235	A	375	HIS	0	-0.012	-0.006	13.244	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	376	PRO	0	-0.018	0.008	15.051	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	377	PHE	0	-0.001	-0.007	17.590	0.034	0.034	0.000	0.000	0.000	0.000
238	A	378	ASN	0	0.008	0.008	21.357	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	379	PRO	0	0.018	0.015	23.731	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	388	ASN	0	-0.004	0.000	34.238	0.005	0.005	0.000	0.000	0.000	0.000
241	A	389	LYS	1	0.885	0.955	35.343	0.033	0.033	0.000	0.000	0.000	0.000
242	A	390	VAL	0	0.015	-0.008	32.862	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	391	TYR	0	-0.073	-0.053	32.695	0.004	0.004	0.000	0.000	0.000	0.000
244	A	392	LEU	0	-0.013	0.000	33.825	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	393	ASP	-1	-0.807	-0.895	33.870	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	394	GLN	0	0.010	-0.004	35.000	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	395	THR	0	-0.012	-0.014	30.519	0.004	0.004	0.000	0.000	0.000	0.000
248	A	396	SER	0	-0.063	-0.066	33.197	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	397	ASN	0	-0.058	-0.029	32.200	0.002	0.002	0.000	0.000	0.000	0.000
250	A	398	LEU	0	0.000	0.000	36.176	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	399	SER	0	0.029	0.035	33.608	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	400	TRP	0	0.020	0.012	34.507	0.005	0.005	0.000	0.000	0.000	0.000
253	A	401	PHE	0	-0.024	-0.026	30.224	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	402	ALA	0	0.002	-0.005	31.061	0.006	0.006	0.000	0.000	0.000	0.000
255	A	403	LEU	0	0.002	-0.009	27.209	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	404	SER	0	-0.032	-0.044	28.330	0.006	0.006	0.000	0.000	0.000	0.000
257	A	405	SER	0	0.001	-0.026	29.179	0.003	0.003	0.000	0.000	0.000	0.000
258	A	406	GLN	0	-0.016	-0.005	27.296	0.013	0.013	0.000	0.000	0.000	0.000
259	A	407	ASN	0	-0.014	-0.015	24.139	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	408	PHE	0	0.019	0.011	23.421	0.007	0.007	0.000	0.000	0.000	0.000
261	A	409	PRO	0	0.010	0.015	26.174	0.012	0.012	0.000	0.000	0.000	0.000
262	A	410	SER	0	0.017	-0.006	28.693	0.007	0.007	0.000	0.000	0.000	0.000
263	A	411	LEU	0	0.014	0.020	28.685	0.005	0.005	0.000	0.000	0.000	0.000
264	A	412	VAL	0	0.004	-0.003	30.800	0.004	0.004	0.000	0.000	0.000	0.000
265	A	413	GLU	-1	-0.977	-0.981	32.919	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	414	SER	0	-0.071	-0.040	33.704	0.004	0.004	0.000	0.000	0.000	0.000
267	A	415	ALA	0	0.001	0.018	35.046	0.004	0.004	0.000	0.000	0.000	0.000
268	A	416	PRO	0	-0.006	0.000	36.899	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	417	ILE	0	0.031	0.005	40.219	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	418	SER	0	0.026	0.037	41.324	0.004	0.004	0.000	0.000	0.000	0.000
271	A	419	ARG	1	0.881	0.932	42.994	0.016	0.016	0.000	0.000	0.000	0.000
272	A	420	TYR	0	-0.006	-0.018	44.787	0.000	0.000	0.000	0.000	0.000	0.000
273	A	421	ALA	0	0.024	0.023	43.842	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	422	SER	0	-0.066	-0.038	45.971	0.001	0.001	0.000	0.000	0.000	0.000
275	A	423	SER	0	-0.055	-0.034	48.342	0.002	0.002	0.000	0.000	0.000	0.000
276	A	424	ASP	-1	-0.740	-0.863	51.383	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	425	ARG	1	0.878	0.947	53.614	0.012	0.012	0.000	0.000	0.000	0.000
278	A	426	TRP	0	-0.029	-0.026	49.216	0.002	0.002	0.000	0.000	0.000	0.000
279	A	427	ARG	1	0.820	0.883	48.945	0.028	0.028	0.000	0.000	0.000	0.000
280	A	428	VAL	0	-0.004	0.011	51.409	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	429	SER	0	0.034	-0.004	53.252	0.000	0.000	0.000	0.000	0.000	0.000
282	A	430	SER	0	0.018	0.015	53.317	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	431	ILE	0	-0.089	-0.041	49.678	0.001	0.001	0.000	0.000	0.000	0.000
284	A	432	PHE	0	-0.034	-0.029	47.059	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	433	GLU	-1	-0.770	-0.867	49.938	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	434	ASP	-1	-0.810	-0.898	50.496	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	435	GLU	-1	-0.772	-0.854	42.817	-0.030	-0.030	0.000	0.000	0.000	0.000
288	A	436	THR	0	-0.052	-0.032	45.878	0.001	0.001	0.000	0.000	0.000	0.000
289	A	437	LEU	0	-0.057	-0.026	47.110	0.001	0.001	0.000	0.000	0.000	0.000
290	A	438	PHE	0	0.063	0.045	42.374	0.000	0.000	0.000	0.000	0.000	0.000
291	A	439	LYS	1	0.870	0.923	39.366	0.012	0.012	0.000	0.000	0.000	0.000
292	A	440	ASN	0	-0.079	-0.062	43.125	0.002	0.002	0.000	0.000	0.000	0.000
293	A	441	ALA	0	-0.018	-0.001	45.549	0.001	0.001	0.000	0.000	0.000	0.000
294	A	442	ILE	0	-0.025	-0.004	40.675	0.000	0.000	0.000	0.000	0.000	0.000
295	A	443	MET	0	0.031	0.042	38.275	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	444	GLY	0	0.009	0.005	38.552	0.003	0.003	0.000	0.000	0.000	0.000
297	A	445	VAL	0	-0.085	-0.043	36.568	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	446	HIS	0	-0.009	-0.009	38.154	0.002	0.002	0.000	0.000	0.000	0.000
299	A	447	GLN	0	-0.034	-0.030	38.347	0.001	0.001	0.000	0.000	0.000	0.000
300	A	448	ILE	0	0.016	0.031	34.874	0.000	0.000	0.000	0.000	0.000	0.000
301	A	449	TYR	0	-0.022	-0.028	39.247	-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:111:ASN)