FMO DATABASE

FMODB ID: 6NY2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4370694.617558
FMO2-HF: Nuclear repulsion	4252067.400341
FMO2-HF: Total energy	-118627.217218
FMO2-MP2: Total energy	-118977.605319

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.
-28.384	-15.34	8.42	-9.405	-12.057	-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 : 0.039 / 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	113	SER	0	-0.090	-0.067	3.935	-2.610	-0.780	-0.015	-0.946	-0.869	0.002
4	A	114	LEU	0	0.021	0.022	4.948	0.052	0.235	-0.001	-0.007	-0.175	0.000
5	A	115	ASN	0	-0.068	-0.037	6.037	0.128	0.128	0.000	0.000	0.000	0.000
6	A	116	GLU	-1	-0.893	-0.956	3.976	-0.937	-0.658	0.000	-0.063	-0.216	0.000
7	A	117	LEU	0	0.058	0.027	2.636	-2.194	-0.911	0.531	-0.650	-1.164	-0.007
8	A	118	SER	0	-0.068	-0.014	6.090	0.255	0.255	0.000	0.000	0.000	0.000
9	A	119	LEU	0	-0.019	0.006	9.289	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	120	SER	0	0.025	0.005	11.544	0.031	0.031	0.000	0.000	0.000	0.000
11	A	121	ASP	-1	-0.835	-0.931	13.362	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	122	ILE	0	-0.116	-0.055	15.186	0.004	0.004	0.000	0.000	0.000	0.000
13	A	123	LEU	0	0.009	0.008	15.317	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	124	ILE	0	-0.013	-0.019	14.045	0.026	0.026	0.000	0.000	0.000	0.000
15	A	125	ALA	0	0.018	0.017	17.143	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	126	ALA	0	0.023	0.019	19.390	0.025	0.025	0.000	0.000	0.000	0.000
17	A	127	ASP	-1	-0.745	-0.874	21.139	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	128	VAL	0	0.011	-0.014	24.859	0.003	0.003	0.000	0.000	0.000	0.000
19	A	129	GLU	-1	-0.805	-0.893	26.836	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	130	GLY	0	-0.038	0.002	24.239	0.004	0.004	0.000	0.000	0.000	0.000
21	A	131	GLY	0	0.024	0.008	24.148	0.015	0.015	0.000	0.000	0.000	0.000
22	A	132	LEU	0	-0.074	-0.038	17.234	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	133	HIS	1	0.783	0.847	20.852	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	134	ALA	0	0.038	0.045	18.502	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	135	VAL	0	-0.046	-0.021	19.838	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	136	ASP	-1	-0.805	-0.906	20.052	0.000	0.000	0.000	0.000	0.000	0.000
27	A	137	ARG	1	0.820	0.873	15.037	0.147	0.147	0.000	0.000	0.000	0.000
28	A	138	ARG	1	0.867	0.924	20.403	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	139	ASN	0	-0.042	-0.026	23.048	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	140	GLY	0	0.030	0.018	24.400	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	141	HIS	0	-0.012	-0.025	25.496	0.001	0.001	0.000	0.000	0.000	0.000
32	A	142	ILE	0	-0.029	-0.014	24.506	0.003	0.003	0.000	0.000	0.000	0.000
33	A	143	ILE	0	-0.007	-0.001	20.324	0.002	0.002	0.000	0.000	0.000	0.000
34	A	144	TRP	0	0.016	0.012	17.644	0.002	0.002	0.000	0.000	0.000	0.000
35	A	145	SER	0	-0.039	-0.019	23.016	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	146	ILE	0	-0.039	-0.001	20.437	0.005	0.005	0.000	0.000	0.000	0.000
37	A	147	GLU	-1	-0.909	-0.969	24.643	0.035	0.035	0.000	0.000	0.000	0.000
38	A	148	PRO	0	0.007	-0.002	26.138	0.010	0.010	0.000	0.000	0.000	0.000
39	A	149	GLU	-1	-0.882	-0.936	27.226	0.032	0.032	0.000	0.000	0.000	0.000
40	A	150	ASN	0	-0.050	-0.023	24.412	0.004	0.004	0.000	0.000	0.000	0.000
41	A	151	PHE	0	-0.151	-0.075	20.753	0.016	0.016	0.000	0.000	0.000	0.000
42	A	152	GLN	0	0.046	0.007	22.565	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	153	PRO	0	0.096	0.051	25.444	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	154	LEU	0	-0.075	-0.016	22.484	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	155	ILE	0	0.008	-0.007	25.959	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	156	GLU	-1	-0.951	-0.968	28.826	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	157	ILE	0	-0.009	0.004	32.025	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	158	GLN	0	0.007	0.006	34.375	0.003	0.003	0.000	0.000	0.000	0.000
49	A	159	GLU	-1	-0.775	-0.881	37.564	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	160	PRO	0	0.022	0.017	40.154	0.003	0.003	0.000	0.000	0.000	0.000
51	A	161	SER	0	0.003	-0.020	43.873	0.002	0.002	0.000	0.000	0.000	0.000
52	A	162	ARG	1	0.871	0.950	40.368	0.029	0.029	0.000	0.000	0.000	0.000
53	A	163	LEU	0	-0.025	-0.003	45.145	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	164	GLU	-1	-0.961	-0.964	48.767	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	165	THR	0	0.020	0.023	46.060	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	166	TYR	0	-0.033	-0.021	46.978	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	167	GLU	-1	-0.917	-0.974	42.827	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	168	THR	0	-0.090	-0.062	39.006	0.002	0.002	0.000	0.000	0.000	0.000
59	A	169	LEU	0	-0.049	-0.020	34.704	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	170	ILE	0	-0.018	-0.005	33.082	0.002	0.002	0.000	0.000	0.000	0.000
61	A	171	ILE	0	0.034	0.009	28.495	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	172	GLU	-1	-0.800	-0.895	25.950	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	173	PRO	0	-0.034	0.008	25.131	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	174	PHE	0	0.062	-0.016	19.551	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	175	GLY	0	0.076	0.064	19.333	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	176	ASP	-1	-0.888	-0.907	20.421	-0.218	-0.218	0.000	0.000	0.000	0.000
67	A	177	GLY	0	0.032	0.019	22.290	0.014	0.014	0.000	0.000	0.000	0.000
68	A	178	ASN	0	-0.046	-0.031	24.948	0.016	0.016	0.000	0.000	0.000	0.000
69	A	179	ILE	0	0.069	0.051	27.699	0.009	0.009	0.000	0.000	0.000	0.000
70	A	180	TYR	0	-0.036	-0.034	30.067	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	181	TYR	0	-0.014	-0.015	34.250	0.001	0.001	0.000	0.000	0.000	0.000
72	A	182	PHE	0	-0.004	0.016	37.758	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	183	ASN	0	0.085	0.068	40.869	0.003	0.003	0.000	0.000	0.000	0.000
74	A	184	ALA	0	-0.029	-0.012	44.432	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	185	HIS	0	-0.039	-0.038	47.296	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	186	GLN	0	-0.007	-0.005	44.864	0.001	0.001	0.000	0.000	0.000	0.000
77	A	187	GLY	0	0.020	0.032	43.892	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	188	LEU	0	0.002	0.009	36.166	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	189	GLN	0	-0.015	-0.027	38.608	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	190	LYS	1	0.922	0.966	30.078	0.119	0.119	0.000	0.000	0.000	0.000
81	A	191	LEU	0	0.015	0.014	33.959	0.000	0.000	0.000	0.000	0.000	0.000
82	A	192	PRO	0	-0.092	-0.042	32.357	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	193	LEU	0	0.015	0.002	30.481	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	194	SER	0	-0.011	-0.002	24.676	0.002	0.002	0.000	0.000	0.000	0.000
85	A	195	ILE	0	0.110	0.032	25.625	0.004	0.004	0.000	0.000	0.000	0.000
86	A	196	ARG	1	0.886	0.960	17.933	0.232	0.232	0.000	0.000	0.000	0.000
87	A	197	GLN	0	-0.032	-0.027	24.337	0.014	0.014	0.000	0.000	0.000	0.000
88	A	198	LEU	0	0.047	0.022	26.422	0.004	0.004	0.000	0.000	0.000	0.000
89	A	199	VAL	0	0.059	0.048	25.983	0.005	0.005	0.000	0.000	0.000	0.000
90	A	200	SER	0	-0.138	-0.067	24.482	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	201	THR	0	-0.080	-0.062	26.683	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	202	SER	0	-0.059	0.017	29.880	0.009	0.009	0.000	0.000	0.000	0.000
93	A	203	PRO	0	-0.053	-0.040	31.584	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	204	LEU	0	0.002	0.003	34.394	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	205	HIS	0	-0.052	-0.019	36.542	0.001	0.001	0.000	0.000	0.000	0.000
96	A	206	LEU	0	0.016	-0.002	40.225	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	207	LYS	1	0.945	0.957	42.227	0.035	0.035	0.000	0.000	0.000	0.000
98	A	208	THR	0	-0.032	0.002	45.321	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	209	ASN	0	0.011	0.009	46.963	0.003	0.003	0.000	0.000	0.000	0.000
100	A	220	GLU	-1	-0.995	-0.999	49.995	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	221	ASP	-1	-0.795	-0.904	46.856	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	222	GLU	-1	-0.932	-0.979	45.268	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	223	LYS	1	0.891	0.955	40.415	0.044	0.044	0.000	0.000	0.000	0.000
104	A	224	VAL	0	-0.015	-0.017	38.516	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	225	TYR	0	-0.013	-0.006	34.243	0.002	0.002	0.000	0.000	0.000	0.000
106	A	226	THR	0	0.057	0.011	33.810	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	227	GLY	0	0.037	0.018	29.745	0.000	0.000	0.000	0.000	0.000	0.000
108	A	228	SER	0	-0.046	-0.021	27.602	0.006	0.006	0.000	0.000	0.000	0.000
109	A	229	MET	0	0.017	0.014	18.796	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	230	ARG	1	0.937	0.982	22.100	0.005	0.005	0.000	0.000	0.000	0.000
111	A	231	THR	0	0.028	0.000	16.182	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	232	ILE	0	-0.049	-0.011	17.531	0.015	0.015	0.000	0.000	0.000	0.000
113	A	233	MET	0	-0.028	-0.006	9.897	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	234	TYR	0	0.058	0.031	14.803	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	235	THR	0	0.011	0.010	12.680	0.050	0.050	0.000	0.000	0.000	0.000
116	A	236	ILE	0	0.047	0.025	14.468	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	237	ASN	0	0.088	0.048	15.056	0.043	0.043	0.000	0.000	0.000	0.000
118	A	238	MET	0	-0.026	0.001	13.674	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	239	LEU	0	0.004	0.001	16.729	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	240	ASN	0	-0.025	-0.029	19.641	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	241	GLY	0	0.045	0.022	19.963	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	242	GLU	-1	-0.976	-0.970	20.792	0.183	0.183	0.000	0.000	0.000	0.000
123	A	243	ILE	0	-0.002	-0.018	19.343	0.037	0.037	0.000	0.000	0.000	0.000
124	A	244	ILE	0	0.001	0.003	16.725	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	245	SER	0	-0.066	-0.040	16.546	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	246	ALA	0	0.019	0.019	17.483	0.027	0.027	0.000	0.000	0.000	0.000
127	A	247	PHE	0	0.021	-0.005	16.060	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	248	GLY	0	0.067	0.016	18.744	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	249	PRO	0	-0.070	-0.057	20.310	0.004	0.004	0.000	0.000	0.000	0.000
130	A	250	GLY	0	0.065	0.032	22.824	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	251	SER	0	-0.036	-0.029	22.689	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	252	LYS	1	0.868	0.946	21.401	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	253	ASN	0	0.057	0.079	21.417	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	254	GLY	0	-0.004	-0.014	19.820	0.030	0.030	0.000	0.000	0.000	0.000
135	A	275	GLU	-1	-0.905	-0.964	13.565	0.388	0.388	0.000	0.000	0.000	0.000
136	A	276	ASN	0	-0.038	-0.016	13.300	0.042	0.042	0.000	0.000	0.000	0.000
137	A	277	MET	0	-0.025	-0.032	12.213	-0.093	-0.093	0.000	0.000	0.000	0.000
138	A	278	ILE	0	0.016	0.036	9.832	0.175	0.175	0.000	0.000	0.000	0.000
139	A	279	VAL	0	-0.004	-0.008	8.322	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	280	ILE	0	-0.021	-0.004	9.825	0.067	0.067	0.000	0.000	0.000	0.000
141	A	281	GLY	0	0.024	0.011	12.056	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	282	LYS	1	0.861	0.935	13.568	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	283	THR	0	-0.028	0.016	16.807	0.010	0.010	0.000	0.000	0.000	0.000
144	A	284	ILE	0	0.004	-0.036	18.609	0.003	0.003	0.000	0.000	0.000	0.000
145	A	285	PHE	0	-0.029	-0.014	20.532	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	286	GLU	-1	-0.906	-0.967	24.840	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	287	LEU	0	-0.028	-0.001	28.561	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	288	GLY	0	0.062	0.044	31.061	0.004	0.004	0.000	0.000	0.000	0.000
149	A	289	ILE	0	-0.058	-0.034	34.642	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	290	HIS	0	-0.039	-0.024	37.394	0.004	0.004	0.000	0.000	0.000	0.000
151	A	291	SER	0	0.012	-0.011	40.835	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	292	TYR	0	-0.020	-0.019	43.733	0.003	0.003	0.000	0.000	0.000	0.000
153	A	293	ASP	-1	-0.887	-0.916	47.047	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	294	GLY	0	0.022	0.012	46.895	0.002	0.002	0.000	0.000	0.000	0.000
155	A	295	ALA	0	0.009	0.027	44.645	0.001	0.001	0.000	0.000	0.000	0.000
156	A	296	SER	0	-0.085	-0.069	41.796	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	297	TYR	0	-0.004	-0.006	37.056	0.001	0.001	0.000	0.000	0.000	0.000
158	A	298	ASN	0	-0.105	-0.067	34.270	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	299	VAL	0	0.053	0.052	30.118	0.002	0.002	0.000	0.000	0.000	0.000
160	A	300	THR	0	0.024	0.027	29.050	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	301	TYR	0	-0.047	-0.078	21.725	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	302	SER	0	-0.044	-0.017	22.477	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	303	THR	0	-0.013	-0.014	18.832	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	304	TRP	0	0.016	0.002	16.057	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	305	GLN	0	-0.007	-0.020	12.692	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	306	GLN	0	0.033	0.025	7.287	0.039	0.039	0.000	0.000	0.000	0.000
167	A	307	ASN	0	0.052	0.016	5.708	-0.772	-0.772	0.000	0.000	0.000	0.000
168	A	308	VAL	0	-0.005	-0.004	6.861	-0.453	-0.453	0.000	0.000	0.000	0.000
169	A	309	LEU	0	-0.023	-0.006	3.606	-0.702	-0.215	0.011	-0.130	-0.368	0.001
170	A	310	ASP	-1	-0.785	-0.931	2.436	-7.213	-3.981	1.050	-1.969	-2.313	-0.026
171	A	311	VAL	0	-0.014	0.017	3.874	0.335	0.400	-0.001	-0.010	-0.054	0.000
172	A	312	PRO	0	-0.033	-0.021	4.879	0.471	0.471	0.000	0.000	0.000	0.000
173	A	313	LEU	0	0.002	-0.018	3.089	-0.289	0.667	0.168	-0.341	-0.783	0.002
174	A	314	ALA	0	0.011	0.012	6.605	0.501	0.501	0.000	0.000	0.000	0.000
175	A	315	LEU	0	-0.046	-0.021	9.596	0.189	0.189	0.000	0.000	0.000	0.000
176	A	316	GLN	0	0.016	0.021	6.755	0.461	0.461	0.000	0.000	0.000	0.000
177	A	317	ASN	0	-0.047	0.005	10.429	0.145	0.145	0.000	0.000	0.000	0.000
178	A	318	THR	0	-0.061	-0.046	12.038	0.092	0.092	0.000	0.000	0.000	0.000
179	A	319	PHE	0	0.002	-0.019	15.344	0.046	0.046	0.000	0.000	0.000	0.000
180	A	320	SER	0	-0.009	0.002	15.385	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	321	LYS	1	0.916	0.975	9.709	0.586	0.586	0.000	0.000	0.000	0.000
182	A	322	ASP	-1	-0.783	-0.888	14.863	-0.111	-0.111	0.000	0.000	0.000	0.000
183	A	323	GLY	0	0.015	0.017	17.376	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	324	MET	0	-0.067	-0.031	19.926	0.001	0.001	0.000	0.000	0.000	0.000
185	A	325	CYS	0	0.050	0.035	20.071	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	326	ILE	0	-0.035	0.009	20.130	0.019	0.019	0.000	0.000	0.000	0.000
187	A	327	ALA	0	0.017	0.007	21.765	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	328	PRO	0	-0.020	0.013	23.223	0.013	0.013	0.000	0.000	0.000	0.000
189	A	329	PHE	0	-0.003	-0.011	26.099	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	330	ARG	1	1.019	0.996	29.660	0.047	0.047	0.000	0.000	0.000	0.000
191	A	331	ASP	-1	-0.952	-0.942	32.751	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	332	LYS	1	0.929	0.973	30.138	0.024	0.024	0.000	0.000	0.000	0.000
193	A	333	SER	0	0.038	-0.007	29.174	0.005	0.005	0.000	0.000	0.000	0.000
194	A	334	LEU	0	0.014	0.003	22.870	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	335	LEU	0	-0.010	0.010	26.704	0.008	0.008	0.000	0.000	0.000	0.000
196	A	336	ALA	0	0.027	0.027	24.221	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	337	SER	0	-0.027	-0.021	24.972	0.009	0.009	0.000	0.000	0.000	0.000
198	A	338	ASP	-1	-0.778	-0.902	24.456	-0.103	-0.103	0.000	0.000	0.000	0.000
199	A	339	LEU	0	-0.003	-0.011	20.966	0.000	0.000	0.000	0.000	0.000	0.000
200	A	340	ASP	-1	-0.946	-0.960	24.371	-0.113	-0.113	0.000	0.000	0.000	0.000
201	A	341	PHE	0	-0.090	-0.050	27.013	0.000	0.000	0.000	0.000	0.000	0.000
202	A	342	ARG	1	0.887	0.920	23.926	0.141	0.141	0.000	0.000	0.000	0.000
203	A	343	ILE	0	0.032	0.014	29.204	0.007	0.007	0.000	0.000	0.000	0.000
204	A	344	ALA	0	-0.039	-0.024	29.210	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	345	ARG	1	0.797	0.900	26.907	0.075	0.075	0.000	0.000	0.000	0.000
206	A	346	TRP	0	-0.005	0.009	22.552	0.008	0.008	0.000	0.000	0.000	0.000
207	A	347	VAL	0	-0.019	-0.027	28.414	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	348	SER	0	0.009	0.019	26.933	0.002	0.002	0.000	0.000	0.000	0.000
209	A	349	PRO	0	-0.031	-0.001	28.229	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	350	THR	0	0.008	0.004	30.026	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	351	PHE	0	-0.029	-0.015	24.689	0.008	0.008	0.000	0.000	0.000	0.000
212	A	352	PRO	0	-0.036	-0.031	28.359	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	353	GLY	0	0.041	0.019	29.254	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	354	ILE	0	0.009	-0.002	27.966	0.001	0.001	0.000	0.000	0.000	0.000
215	A	355	ILE	0	-0.023	0.002	22.614	0.000	0.000	0.000	0.000	0.000	0.000
216	A	356	VAL	0	0.002	0.001	22.963	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	357	GLY	0	-0.027	-0.009	19.357	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	358	LEU	0	-0.006	-0.003	17.799	0.027	0.027	0.000	0.000	0.000	0.000
219	A	359	PHE	0	-0.050	-0.028	12.153	-0.047	-0.047	0.000	0.000	0.000	0.000
220	A	360	ASP	-1	-0.724	-0.842	11.922	-0.193	-0.193	0.000	0.000	0.000	0.000
221	A	361	VAL	0	-0.020	-0.020	10.364	0.040	0.040	0.000	0.000	0.000	0.000
222	A	362	PHE	0	0.044	0.005	6.577	-0.133	-0.133	0.000	0.000	0.000	0.000
223	A	363	ASN	0	-0.041	-0.023	7.903	0.271	0.271	0.000	0.000	0.000	0.000
224	A	364	ASP	-1	-0.738	-0.872	1.975	-14.552	-13.743	6.032	-3.674	-3.167	-0.045
225	A	365	LEU	0	-0.001	0.000	5.054	0.584	0.621	-0.001	-0.002	-0.034	0.000
226	A	366	ARG	1	0.775	0.897	2.474	-1.009	-0.194	0.314	-0.456	-0.673	0.002
227	A	367	THR	0	-0.085	-0.086	4.162	-0.131	-0.025	-0.001	-0.011	-0.094	0.000
228	A	368	ASN	0	-0.022	-0.004	6.906	0.221	0.221	0.000	0.000	0.000	0.000
229	A	369	GLU	-1	-0.865	-0.885	3.313	1.920	3.228	0.030	-0.571	-0.766	-0.004
230	A	370	ASN	0	-0.071	-0.053	7.226	-0.540	-0.540	0.000	0.000	0.000	0.000
231	A	371	ILE	0	0.058	0.037	3.134	-2.073	-0.432	0.304	-0.575	-1.370	0.004
232	A	372	LEU	0	0.004	0.008	5.708	-0.876	-0.863	-0.001	0.000	-0.011	0.000
233	A	373	VAL	0	-0.019	-0.021	7.014	-0.254	-0.254	0.000	0.000	0.000	0.000
234	A	374	PRO	0	-0.025	0.000	9.123	0.111	0.111	0.000	0.000	0.000	0.000
235	A	375	HIS	0	0.012	-0.014	12.671	-0.074	-0.074	0.000	0.000	0.000	0.000
236	A	376	PRO	0	-0.053	0.009	14.857	0.004	0.004	0.000	0.000	0.000	0.000
237	A	377	PHE	0	0.017	-0.011	16.780	0.036	0.036	0.000	0.000	0.000	0.000
238	A	378	ASN	0	-0.011	-0.006	20.452	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	379	PRO	0	0.014	0.019	23.535	0.007	0.007	0.000	0.000	0.000	0.000
240	A	388	ASN	0	-0.012	-0.018	34.095	0.003	0.003	0.000	0.000	0.000	0.000
241	A	389	LYS	1	0.991	0.997	35.107	0.077	0.077	0.000	0.000	0.000	0.000
242	A	390	VAL	0	0.017	0.003	32.657	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	391	TYR	0	-0.082	-0.059	32.343	0.005	0.005	0.000	0.000	0.000	0.000
244	A	392	LEU	0	-0.001	0.002	33.376	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	393	ASP	-1	-0.780	-0.883	33.815	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	394	GLN	0	-0.027	-0.013	34.724	0.000	0.000	0.000	0.000	0.000	0.000
247	A	395	THR	0	-0.071	-0.076	30.813	0.001	0.001	0.000	0.000	0.000	0.000
248	A	396	SER	0	-0.032	-0.040	33.336	0.000	0.000	0.000	0.000	0.000	0.000
249	A	397	ASN	0	0.012	0.058	33.002	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	398	LEU	0	-0.002	-0.010	36.237	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	399	SER	0	0.025	0.020	33.349	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	400	TRP	0	-0.016	0.007	34.555	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	401	PHE	0	0.012	-0.027	30.177	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	402	ALA	0	-0.007	-0.020	30.934	0.002	0.002	0.000	0.000	0.000	0.000
255	A	403	LEU	0	-0.018	-0.004	27.324	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	404	SER	0	-0.040	-0.019	27.399	0.002	0.002	0.000	0.000	0.000	0.000
257	A	405	SER	0	0.042	0.000	28.786	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	406	GLN	0	-0.073	-0.044	26.301	0.000	0.000	0.000	0.000	0.000	0.000
259	A	407	ASN	0	0.023	0.003	23.872	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	408	PHE	0	0.016	0.021	23.831	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	409	PRO	0	-0.023	0.010	26.038	0.016	0.016	0.000	0.000	0.000	0.000
262	A	410	SER	0	0.015	-0.014	27.743	0.011	0.011	0.000	0.000	0.000	0.000
263	A	411	LEU	0	0.023	0.030	29.130	0.008	0.008	0.000	0.000	0.000	0.000
264	A	412	VAL	0	-0.038	-0.043	30.672	0.007	0.007	0.000	0.000	0.000	0.000
265	A	413	GLU	-1	-1.001	-0.993	32.834	-0.079	-0.079	0.000	0.000	0.000	0.000
266	A	414	SER	0	-0.087	-0.026	33.532	0.006	0.006	0.000	0.000	0.000	0.000
267	A	415	ALA	0	-0.010	0.001	34.901	0.006	0.006	0.000	0.000	0.000	0.000
268	A	416	PRO	0	-0.014	-0.003	36.874	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	417	ILE	0	-0.019	-0.021	40.194	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	418	SER	0	0.011	0.022	40.860	0.004	0.004	0.000	0.000	0.000	0.000
271	A	419	ARG	1	1.005	0.984	42.622	0.035	0.035	0.000	0.000	0.000	0.000
272	A	420	TYR	0	-0.003	-0.008	44.659	0.000	0.000	0.000	0.000	0.000	0.000
273	A	421	ALA	0	-0.016	0.005	43.164	0.000	0.000	0.000	0.000	0.000	0.000
274	A	422	SER	0	-0.079	-0.035	45.305	0.000	0.000	0.000	0.000	0.000	0.000
275	A	423	SER	0	-0.061	-0.027	48.019	0.001	0.001	0.000	0.000	0.000	0.000
276	A	424	ASP	-1	-0.822	-0.925	50.840	-0.033	-0.033	0.000	0.000	0.000	0.000
277	A	425	ARG	1	0.880	0.958	52.751	0.027	0.027	0.000	0.000	0.000	0.000
278	A	426	TRP	0	-0.021	-0.043	49.030	0.001	0.001	0.000	0.000	0.000	0.000
279	A	427	ARG	1	0.892	0.942	48.115	0.039	0.039	0.000	0.000	0.000	0.000
280	A	428	VAL	0	-0.006	0.013	50.984	0.000	0.000	0.000	0.000	0.000	0.000
281	A	429	SER	0	0.074	0.017	52.827	0.000	0.000	0.000	0.000	0.000	0.000
282	A	430	SER	0	-0.027	-0.008	53.202	0.000	0.000	0.000	0.000	0.000	0.000
283	A	431	ILE	0	-0.033	-0.005	49.401	0.001	0.001	0.000	0.000	0.000	0.000
284	A	432	PHE	0	-0.029	-0.024	46.204	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	433	GLU	-1	-0.817	-0.915	49.526	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	434	ASP	-1	-0.884	-0.933	50.260	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	435	GLU	-1	-0.803	-0.896	43.345	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	436	THR	0	0.008	-0.009	46.117	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	437	LEU	0	-0.061	-0.018	46.960	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	438	PHE	0	0.060	0.037	42.801	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	439	LYS	1	0.879	0.950	39.752	0.021	0.021	0.000	0.000	0.000	0.000
292	A	440	ASN	0	-0.085	-0.077	42.765	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	441	ALA	0	-0.032	-0.001	45.130	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	442	ILE	0	-0.012	-0.003	39.935	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	443	MET	0	0.053	0.057	38.556	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	444	GLY	0	0.010	0.013	38.318	0.002	0.002	0.000	0.000	0.000	0.000
297	A	445	VAL	0	-0.043	-0.035	36.533	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	446	HIS	0	-0.085	-0.054	37.918	0.003	0.003	0.000	0.000	0.000	0.000
299	A	447	GLN	0	-0.008	-0.042	38.163	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	448	ILE	0	-0.020	0.025	34.628	0.001	0.001	0.000	0.000	0.000	0.000
301	A	449	TYR	0	-0.001	0.006	38.848	-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:111:ASN)