FMO DATABASE

FMODB ID: Z6JGN

Calculation Name: 5BQ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BQ3

Chain ID: A

ChEMBL ID:

UniProt ID: A7BAM4

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	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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4135107.070524
FMO2-HF: Nuclear repulsion	4019456.934448
FMO2-HF: Total energy	-115650.136076
FMO2-MP2: Total energy	-115988.644658

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:40:SER)

Summations of interaction energy for fragment #1(A:40:SER)

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.
-21.196	-12.58	6.456	-6.875	-8.199	-0.057

Interaction energy analysis for fragmet #1(A:40:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.016

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	42	SER	0	-0.052	-0.020	3.834	-1.381	0.942	-0.016	-1.168	-1.140	0.002
4	A	43	TYR	0	0.025	0.013	4.942	-0.710	-0.665	-0.001	-0.006	-0.038	0.000
5	A	44	ASP	-1	-0.941	-0.972	8.661	1.016	1.016	0.000	0.000	0.000	0.000
6	A	45	VAL	0	-0.002	0.001	11.437	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	46	SER	0	0.002	0.001	14.024	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	47	SER	0	-0.033	-0.021	16.449	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	48	GLN	0	-0.053	-0.018	15.776	0.006	0.006	0.000	0.000	0.000	0.000
10	A	49	SER	0	0.048	0.022	18.493	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	50	ILE	0	-0.027	-0.013	15.609	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	51	THR	0	-0.030	-0.024	19.508	0.026	0.026	0.000	0.000	0.000	0.000
13	A	52	PHE	0	-0.038	-0.011	17.493	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	53	ILE	0	0.007	-0.010	22.430	0.031	0.031	0.000	0.000	0.000	0.000
15	A	54	PRO	0	-0.010	-0.003	25.093	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	55	LYS	1	0.955	0.981	26.538	0.276	0.276	0.000	0.000	0.000	0.000
17	A	56	GLN	0	0.001	-0.012	29.304	0.018	0.018	0.000	0.000	0.000	0.000
18	A	57	LEU	0	-0.021	-0.003	29.849	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	58	ASN	0	-0.026	-0.010	31.498	0.005	0.005	0.000	0.000	0.000	0.000
20	A	59	ASN	0	0.016	0.013	30.574	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	60	PRO	0	0.051	0.015	30.216	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	61	PHE	0	0.043	0.015	25.662	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	62	SER	0	0.031	0.005	26.304	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	63	ASP	-1	-0.854	-0.942	25.508	-0.188	-0.188	0.000	0.000	0.000	0.000
25	A	64	VAL	0	-0.038	-0.006	23.825	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	65	MET	0	-0.027	0.001	20.735	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	66	LEU	0	-0.012	-0.018	20.808	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	67	GLY	0	-0.032	-0.017	21.682	0.002	0.002	0.000	0.000	0.000	0.000
29	A	68	GLY	0	0.010	0.005	19.350	0.015	0.015	0.000	0.000	0.000	0.000
30	A	69	GLY	0	0.016	0.011	17.129	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.941	0.964	17.429	0.165	0.165	0.000	0.000	0.000	0.000
32	A	71	ASN	0	-0.026	-0.013	18.664	0.038	0.038	0.000	0.000	0.000	0.000
33	A	72	ALA	0	0.015	0.025	13.524	0.028	0.028	0.000	0.000	0.000	0.000
34	A	73	ALA	0	0.011	0.002	14.317	0.023	0.023	0.000	0.000	0.000	0.000
35	A	74	GLY	0	0.001	-0.001	16.120	0.057	0.057	0.000	0.000	0.000	0.000
36	A	75	GLU	-1	-0.910	-0.946	13.530	-0.218	-0.218	0.000	0.000	0.000	0.000
37	A	76	ILE	0	-0.060	-0.019	10.560	0.077	0.077	0.000	0.000	0.000	0.000
38	A	77	GLY	0	-0.018	-0.005	12.501	0.128	0.128	0.000	0.000	0.000	0.000
39	A	78	PHE	0	-0.024	-0.017	13.748	0.031	0.031	0.000	0.000	0.000	0.000
40	A	79	ALA	0	-0.016	0.013	17.090	0.003	0.003	0.000	0.000	0.000	0.000
41	A	80	GLU	-1	-0.988	-0.995	20.439	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	81	VAL	0	0.007	0.000	19.459	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	82	ASN	0	-0.032	-0.010	22.080	0.022	0.022	0.000	0.000	0.000	0.000
44	A	83	VAL	0	-0.002	-0.016	23.712	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	84	VAL	0	-0.016	0.010	26.109	0.017	0.017	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.040	0.000	27.944	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	86	PRO	0	-0.034	0.010	30.485	0.015	0.015	0.000	0.000	0.000	0.000
48	A	87	LEU	0	0.009	-0.020	33.444	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	88	GLU	-1	-0.931	-0.953	36.190	-0.113	-0.113	0.000	0.000	0.000	0.000
50	A	89	ALA	0	0.016	0.014	33.258	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	90	SER	0	-0.025	-0.009	34.733	0.002	0.002	0.000	0.000	0.000	0.000
52	A	91	SER	0	0.065	0.030	33.555	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	92	SER	0	0.046	0.005	32.606	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	93	SER	0	-0.083	-0.049	33.840	0.005	0.005	0.000	0.000	0.000	0.000
55	A	94	GLN	0	0.037	-0.009	27.406	0.007	0.007	0.000	0.000	0.000	0.000
56	A	95	VAL	0	0.030	0.025	30.294	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	96	SER	0	-0.023	-0.013	31.556	0.001	0.001	0.000	0.000	0.000	0.000
58	A	97	PHE	0	0.033	0.020	29.751	0.009	0.009	0.000	0.000	0.000	0.000
59	A	98	ILE	0	0.018	0.022	25.773	0.001	0.001	0.000	0.000	0.000	0.000
60	A	99	ASN	0	0.013	-0.009	27.825	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	100	SER	0	-0.072	-0.046	30.442	0.014	0.014	0.000	0.000	0.000	0.000
62	A	101	GLU	-1	-0.810	-0.912	25.561	-0.110	-0.110	0.000	0.000	0.000	0.000
63	A	102	VAL	0	-0.001	0.013	25.674	0.007	0.007	0.000	0.000	0.000	0.000
64	A	103	GLN	0	-0.086	-0.047	27.295	0.018	0.018	0.000	0.000	0.000	0.000
65	A	104	ALA	0	-0.041	-0.011	27.859	0.013	0.013	0.000	0.000	0.000	0.000
66	A	105	GLY	0	-0.021	0.006	25.946	0.013	0.013	0.000	0.000	0.000	0.000
67	A	106	THR	0	-0.023	-0.014	21.518	0.018	0.018	0.000	0.000	0.000	0.000
68	A	107	ASN	0	0.019	0.031	18.158	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	108	VAL	0	0.012	0.015	14.920	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	109	LEU	0	0.011	-0.006	18.007	0.032	0.032	0.000	0.000	0.000	0.000
71	A	110	VAL	0	-0.003	0.004	16.929	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	111	ILE	0	-0.017	-0.007	19.581	0.049	0.049	0.000	0.000	0.000	0.000
73	A	112	ALA	0	0.014	0.019	21.954	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	113	ALA	0	-0.015	-0.001	24.275	0.034	0.034	0.000	0.000	0.000	0.000
75	A	114	ASN	0	-0.026	-0.029	26.369	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	115	ASP	-1	-0.878	-0.951	29.769	-0.185	-0.185	0.000	0.000	0.000	0.000
77	A	116	PRO	0	-0.022	-0.006	27.219	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.853	-0.935	27.692	-0.220	-0.220	0.000	0.000	0.000	0.000
79	A	118	ALA	0	-0.092	-0.049	30.442	0.008	0.008	0.000	0.000	0.000	0.000
80	A	119	VAL	0	-0.014	-0.014	26.643	0.010	0.010	0.000	0.000	0.000	0.000
81	A	120	CYS	0	-0.052	-0.010	22.927	0.014	0.014	0.000	0.000	0.000	0.000
82	A	121	PRO	0	0.028	0.001	27.129	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	122	ALA	0	0.029	0.019	28.845	0.006	0.006	0.000	0.000	0.000	0.000
84	A	123	LEU	0	-0.001	-0.002	22.982	0.004	0.004	0.000	0.000	0.000	0.000
85	A	124	GLN	0	-0.033	-0.020	23.658	0.002	0.002	0.000	0.000	0.000	0.000
86	A	125	ASP	-1	-0.926	-0.971	25.269	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	126	ALA	0	-0.003	-0.001	23.249	0.016	0.016	0.000	0.000	0.000	0.000
88	A	127	ARG	1	0.868	0.945	17.645	0.374	0.374	0.000	0.000	0.000	0.000
89	A	128	LYS	1	0.842	0.939	21.691	0.111	0.111	0.000	0.000	0.000	0.000
90	A	129	ALA	0	-0.045	-0.019	24.450	0.023	0.023	0.000	0.000	0.000	0.000
91	A	130	GLY	0	-0.031	-0.007	20.744	0.026	0.026	0.000	0.000	0.000	0.000
92	A	131	THR	0	-0.044	-0.014	19.473	0.005	0.005	0.000	0.000	0.000	0.000
93	A	132	LYS	1	0.907	0.958	14.046	0.270	0.270	0.000	0.000	0.000	0.000
94	A	133	VAL	0	0.000	0.001	17.000	0.001	0.001	0.000	0.000	0.000	0.000
95	A	134	VAL	0	-0.011	-0.008	13.864	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	135	THR	0	0.007	0.000	16.775	0.042	0.042	0.000	0.000	0.000	0.000
97	A	136	PHE	0	0.013	-0.005	17.784	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	137	ASP	-1	-0.897	-0.948	19.638	-0.280	-0.280	0.000	0.000	0.000	0.000
99	A	138	SER	0	-0.065	-0.038	22.496	0.016	0.016	0.000	0.000	0.000	0.000
100	A	139	ASP	-1	-0.750	-0.846	20.877	-0.481	-0.481	0.000	0.000	0.000	0.000
101	A	140	SER	0	-0.027	-0.010	22.690	0.032	0.032	0.000	0.000	0.000	0.000
102	A	141	ALA	0	0.053	0.028	24.120	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	142	ALA	0	0.011	-0.022	21.568	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	143	ASP	-1	-0.939	-0.969	20.927	-0.288	-0.288	0.000	0.000	0.000	0.000
105	A	145	ARG	1	0.775	0.881	17.912	0.537	0.537	0.000	0.000	0.000	0.000
106	A	146	ASP	-1	-0.885	-0.946	14.351	-0.443	-0.443	0.000	0.000	0.000	0.000
107	A	147	LEU	0	-0.010	-0.021	9.951	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	148	PHE	0	0.014	0.029	14.528	0.083	0.083	0.000	0.000	0.000	0.000
109	A	149	ILE	0	-0.023	-0.018	12.582	-0.119	-0.119	0.000	0.000	0.000	0.000
110	A	150	ASN	0	0.044	0.009	15.969	0.127	0.127	0.000	0.000	0.000	0.000
111	A	151	GLN	0	0.018	0.000	17.566	-0.094	-0.094	0.000	0.000	0.000	0.000
112	A	152	VAL	0	0.004	0.002	19.112	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	153	GLU	-1	-0.869	-0.929	19.726	-0.485	-0.485	0.000	0.000	0.000	0.000
114	A	154	SER	0	0.020	-0.011	21.490	0.040	0.040	0.000	0.000	0.000	0.000
115	A	155	LYS	1	0.927	0.966	24.647	0.319	0.319	0.000	0.000	0.000	0.000
116	A	156	GLN	0	0.024	0.014	21.669	0.054	0.054	0.000	0.000	0.000	0.000
117	A	157	VAL	0	0.017	0.028	24.506	0.021	0.021	0.000	0.000	0.000	0.000
118	A	158	ALA	0	-0.014	-0.011	26.918	0.021	0.021	0.000	0.000	0.000	0.000
119	A	159	ILE	0	0.023	0.018	25.825	0.018	0.018	0.000	0.000	0.000	0.000
120	A	160	THR	0	0.000	-0.011	26.083	0.014	0.014	0.000	0.000	0.000	0.000
121	A	161	MET	0	-0.038	-0.022	28.524	0.021	0.021	0.000	0.000	0.000	0.000
122	A	162	LEU	0	0.000	0.007	31.983	0.016	0.016	0.000	0.000	0.000	0.000
123	A	163	ASP	-1	-0.832	-0.911	29.145	-0.227	-0.227	0.000	0.000	0.000	0.000
124	A	164	MET	0	-0.042	-0.004	31.041	0.010	0.010	0.000	0.000	0.000	0.000
125	A	165	VAL	0	-0.014	-0.006	33.971	0.013	0.013	0.000	0.000	0.000	0.000
126	A	166	SER	0	-0.013	-0.004	35.680	0.013	0.013	0.000	0.000	0.000	0.000
127	A	167	ASP	-1	-0.955	-0.967	34.945	-0.149	-0.149	0.000	0.000	0.000	0.000
128	A	168	GLN	0	-0.031	-0.013	36.088	0.017	0.017	0.000	0.000	0.000	0.000
129	A	169	ILE	0	-0.105	-0.054	39.584	0.008	0.008	0.000	0.000	0.000	0.000
130	A	170	GLY	0	0.005	0.015	40.799	0.007	0.007	0.000	0.000	0.000	0.000
131	A	171	GLY	0	-0.041	-0.018	39.802	0.005	0.005	0.000	0.000	0.000	0.000
132	A	172	SER	0	-0.071	-0.046	40.870	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	173	GLY	0	0.029	0.018	43.512	0.003	0.003	0.000	0.000	0.000	0.000
134	A	174	LYS	1	0.864	0.943	44.491	0.088	0.088	0.000	0.000	0.000	0.000
135	A	175	VAL	0	0.010	0.004	40.059	0.000	0.000	0.000	0.000	0.000	0.000
136	A	176	ALA	0	-0.010	0.008	43.438	0.002	0.002	0.000	0.000	0.000	0.000
137	A	177	ILE	0	-0.010	-0.010	38.491	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	178	LEU	0	-0.002	0.017	40.626	0.006	0.006	0.000	0.000	0.000	0.000
139	A	179	SER	0	0.028	0.008	37.887	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	180	ALA	0	0.059	0.033	37.142	0.007	0.007	0.000	0.000	0.000	0.000
141	A	181	THR	0	0.044	0.028	38.870	0.005	0.005	0.000	0.000	0.000	0.000
142	A	182	ALA	0	0.013	0.002	39.477	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	183	ASN	0	-0.061	-0.031	39.325	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	184	ALA	0	0.020	0.033	35.394	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	185	ALA	0	0.032	0.007	31.723	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	186	ASN	0	0.005	-0.001	28.597	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	187	GLN	0	0.028	-0.003	30.856	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	188	ASN	0	-0.050	-0.035	33.693	0.004	0.004	0.000	0.000	0.000	0.000
149	A	189	ALA	0	-0.010	0.012	29.672	0.004	0.004	0.000	0.000	0.000	0.000
150	A	190	TRP	0	0.017	0.001	27.080	0.009	0.009	0.000	0.000	0.000	0.000
151	A	191	ILE	0	0.001	-0.008	31.338	0.005	0.005	0.000	0.000	0.000	0.000
152	A	192	LYS	1	0.929	0.982	33.371	0.188	0.188	0.000	0.000	0.000	0.000
153	A	193	PHE	0	0.021	-0.002	27.120	0.001	0.001	0.000	0.000	0.000	0.000
154	A	194	MET	0	-0.019	-0.010	31.882	0.002	0.002	0.000	0.000	0.000	0.000
155	A	195	GLU	-1	-0.885	-0.959	33.988	-0.154	-0.154	0.000	0.000	0.000	0.000
156	A	196	ASP	-1	-0.889	-0.945	33.326	-0.194	-0.194	0.000	0.000	0.000	0.000
157	A	197	GLU	-1	-0.887	-0.946	29.862	-0.242	-0.242	0.000	0.000	0.000	0.000
158	A	198	ILE	0	-0.021	-0.003	33.947	0.005	0.005	0.000	0.000	0.000	0.000
159	A	199	ALA	0	-0.022	-0.005	37.497	0.008	0.008	0.000	0.000	0.000	0.000
160	A	200	SER	0	-0.079	-0.051	34.146	0.003	0.003	0.000	0.000	0.000	0.000
161	A	201	ASN	0	-0.002	-0.009	31.033	0.019	0.019	0.000	0.000	0.000	0.000
162	A	202	ASP	-1	-0.859	-0.938	34.837	-0.137	-0.137	0.000	0.000	0.000	0.000
163	A	203	LYS	1	0.840	0.933	30.864	0.218	0.218	0.000	0.000	0.000	0.000
164	A	204	TYR	0	-0.043	-0.055	30.648	0.002	0.002	0.000	0.000	0.000	0.000
165	A	205	LYS	1	0.866	0.944	37.053	0.148	0.148	0.000	0.000	0.000	0.000
166	A	206	GLY	0	-0.026	0.005	40.253	0.006	0.006	0.000	0.000	0.000	0.000
167	A	207	ILE	0	-0.042	-0.024	37.202	0.005	0.005	0.000	0.000	0.000	0.000
168	A	208	GLU	-1	-0.876	-0.937	41.252	-0.107	-0.107	0.000	0.000	0.000	0.000
169	A	209	ILE	0	-0.011	-0.008	39.356	0.001	0.001	0.000	0.000	0.000	0.000
170	A	210	VAL	0	-0.006	-0.004	43.455	0.005	0.005	0.000	0.000	0.000	0.000
171	A	211	ALA	0	-0.065	-0.048	45.335	0.005	0.005	0.000	0.000	0.000	0.000
172	A	212	LYS	1	0.911	0.961	39.920	0.147	0.147	0.000	0.000	0.000	0.000
173	A	213	VAL	0	-0.017	0.017	44.007	0.003	0.003	0.000	0.000	0.000	0.000
174	A	214	TYR	0	-0.030	-0.029	40.254	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	215	GLY	0	0.059	0.028	42.500	0.007	0.007	0.000	0.000	0.000	0.000
176	A	216	ASP	-1	-0.908	-0.987	41.914	-0.122	-0.122	0.000	0.000	0.000	0.000
177	A	217	ASP	-1	-0.893	-0.947	37.077	-0.177	-0.177	0.000	0.000	0.000	0.000
178	A	218	ASP	-1	-0.866	-0.923	40.199	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	219	ASP	-1	-0.777	-0.870	43.369	-0.112	-0.112	0.000	0.000	0.000	0.000
180	A	220	THR	0	-0.008	-0.014	44.396	0.003	0.003	0.000	0.000	0.000	0.000
181	A	221	LYS	1	0.927	0.985	46.118	0.107	0.107	0.000	0.000	0.000	0.000
182	A	222	SER	0	0.029	-0.017	42.923	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	223	PHE	0	-0.040	-0.002	45.125	0.001	0.001	0.000	0.000	0.000	0.000
184	A	224	GLN	0	-0.024	-0.020	47.632	0.001	0.001	0.000	0.000	0.000	0.000
185	A	225	GLU	-1	-0.892	-0.953	46.479	-0.104	-0.104	0.000	0.000	0.000	0.000
186	A	226	ALA	0	0.001	0.001	45.860	0.000	0.000	0.000	0.000	0.000	0.000
187	A	227	GLN	0	-0.044	-0.018	47.694	0.001	0.001	0.000	0.000	0.000	0.000
188	A	228	GLY	0	0.007	0.000	51.432	0.003	0.003	0.000	0.000	0.000	0.000
189	A	229	LEU	0	-0.027	-0.013	45.380	0.002	0.002	0.000	0.000	0.000	0.000
190	A	230	LEU	0	-0.001	-0.006	48.396	0.001	0.001	0.000	0.000	0.000	0.000
191	A	231	GLN	0	-0.064	-0.017	51.772	0.003	0.003	0.000	0.000	0.000	0.000
192	A	232	ALA	0	-0.028	-0.010	52.609	0.003	0.003	0.000	0.000	0.000	0.000
193	A	233	HIS	1	0.866	0.932	50.283	0.099	0.099	0.000	0.000	0.000	0.000
194	A	234	PRO	0	0.067	0.043	51.437	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	235	ASP	-1	-0.929	-0.958	52.568	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	236	LEU	0	-0.029	-0.013	46.476	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	237	ASN	0	0.015	0.008	45.264	0.003	0.003	0.000	0.000	0.000	0.000
198	A	238	ALA	0	0.014	-0.003	41.360	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	239	ILE	0	-0.009	-0.001	41.524	0.002	0.002	0.000	0.000	0.000	0.000
200	A	240	VAL	0	0.026	0.011	35.818	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	241	SER	0	-0.006	-0.029	37.417	0.005	0.005	0.000	0.000	0.000	0.000
202	A	242	PRO	0	0.006	0.007	33.605	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	243	THR	0	-0.012	-0.022	34.037	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	244	THR	0	0.057	0.031	32.118	0.003	0.003	0.000	0.000	0.000	0.000
205	A	245	VAL	0	0.010	0.023	35.174	0.008	0.008	0.000	0.000	0.000	0.000
206	A	246	GLY	0	0.034	0.011	38.545	0.009	0.009	0.000	0.000	0.000	0.000
207	A	247	ILE	0	-0.005	0.002	35.570	0.009	0.009	0.000	0.000	0.000	0.000
208	A	248	ALA	0	0.058	0.030	38.934	0.006	0.006	0.000	0.000	0.000	0.000
209	A	249	ALA	0	-0.010	-0.002	40.420	0.008	0.008	0.000	0.000	0.000	0.000
210	A	250	THR	0	-0.024	-0.041	42.258	0.008	0.008	0.000	0.000	0.000	0.000
211	A	251	ALA	0	0.019	0.016	41.253	0.005	0.005	0.000	0.000	0.000	0.000
212	A	252	ARG	1	0.843	0.902	43.386	0.110	0.110	0.000	0.000	0.000	0.000
213	A	253	TYR	0	0.004	0.016	46.119	0.007	0.007	0.000	0.000	0.000	0.000
214	A	254	LEU	0	0.018	-0.005	44.292	0.004	0.004	0.000	0.000	0.000	0.000
215	A	255	SER	0	-0.064	-0.040	46.278	0.005	0.005	0.000	0.000	0.000	0.000
216	A	256	THR	0	-0.065	-0.039	48.189	0.005	0.005	0.000	0.000	0.000	0.000
217	A	257	SER	0	-0.028	0.010	50.529	0.003	0.003	0.000	0.000	0.000	0.000
218	A	258	ASP	-1	-0.892	-0.962	52.399	-0.071	-0.071	0.000	0.000	0.000	0.000
219	A	259	TYR	0	-0.038	-0.037	49.756	0.001	0.001	0.000	0.000	0.000	0.000
220	A	260	LYS	1	0.957	1.005	47.262	0.083	0.083	0.000	0.000	0.000	0.000
221	A	261	GLY	0	-0.015	-0.005	46.034	0.004	0.004	0.000	0.000	0.000	0.000
222	A	262	LYS	1	0.856	0.932	46.712	0.075	0.075	0.000	0.000	0.000	0.000
223	A	263	VAL	0	-0.003	0.013	45.455	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	264	PHE	0	-0.023	0.000	41.117	0.000	0.000	0.000	0.000	0.000	0.000
225	A	265	LEU	0	-0.020	-0.005	39.512	0.000	0.000	0.000	0.000	0.000	0.000
226	A	266	THR	0	-0.002	-0.017	34.936	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	267	GLY	0	0.019	0.003	34.225	0.006	0.006	0.000	0.000	0.000	0.000
228	A	268	LEU	0	-0.028	-0.015	28.847	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	269	GLY	0	0.038	0.013	31.807	0.012	0.012	0.000	0.000	0.000	0.000
230	A	270	LEU	0	0.005	0.001	30.674	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	271	PRO	0	0.044	0.014	29.560	0.014	0.014	0.000	0.000	0.000	0.000
232	A	272	ASN	0	-0.037	-0.030	32.787	0.004	0.004	0.000	0.000	0.000	0.000
233	A	273	GLU	-1	-0.934	-0.961	35.318	-0.145	-0.145	0.000	0.000	0.000	0.000
234	A	274	MET	0	-0.004	0.007	35.064	0.010	0.010	0.000	0.000	0.000	0.000
235	A	275	ARG	1	0.893	0.963	33.145	0.149	0.149	0.000	0.000	0.000	0.000
236	A	276	SER	0	0.012	0.001	37.676	0.002	0.002	0.000	0.000	0.000	0.000
237	A	277	PHE	0	0.033	0.019	40.275	0.005	0.005	0.000	0.000	0.000	0.000
238	A	278	VAL	0	-0.012	-0.005	35.899	0.002	0.002	0.000	0.000	0.000	0.000
239	A	279	LYS	1	0.842	0.934	37.171	0.119	0.119	0.000	0.000	0.000	0.000
240	A	280	ASP	-1	-0.976	-0.976	41.409	-0.091	-0.091	0.000	0.000	0.000	0.000
241	A	281	GLY	0	-0.012	-0.008	42.793	0.005	0.005	0.000	0.000	0.000	0.000
242	A	282	THR	0	-0.087	-0.040	43.214	0.002	0.002	0.000	0.000	0.000	0.000
243	A	283	VAL	0	0.000	0.005	37.185	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	284	LYS	1	0.957	0.983	38.297	0.118	0.118	0.000	0.000	0.000	0.000
245	A	285	GLU	-1	-0.823	-0.936	31.453	-0.203	-0.203	0.000	0.000	0.000	0.000
246	A	286	PHE	0	-0.022	0.009	31.450	0.005	0.005	0.000	0.000	0.000	0.000
247	A	287	ALA	0	0.028	0.014	27.832	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	288	LEU	0	-0.011	-0.011	27.079	0.013	0.013	0.000	0.000	0.000	0.000
249	A	289	TRP	0	0.043	0.010	22.120	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	290	ASP	-1	-0.830	-0.921	20.670	-0.306	-0.306	0.000	0.000	0.000	0.000
251	A	291	PRO	0	0.001	-0.002	20.669	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	292	ALA	0	0.028	0.020	20.502	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	293	GLN	0	0.002	-0.013	16.539	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	294	LEU	0	-0.010	0.002	15.552	-0.091	-0.091	0.000	0.000	0.000	0.000
255	A	295	GLY	0	0.022	0.005	16.238	-0.061	-0.061	0.000	0.000	0.000	0.000
256	A	296	TYR	0	-0.112	-0.054	11.583	-0.049	-0.049	0.000	0.000	0.000	0.000
257	A	297	VAL	0	0.018	-0.008	10.664	-0.080	-0.080	0.000	0.000	0.000	0.000
258	A	298	ALA	0	0.007	0.010	11.347	-0.174	-0.174	0.000	0.000	0.000	0.000
259	A	299	ALA	0	0.025	0.013	13.426	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	300	TYR	0	-0.015	-0.014	7.870	0.059	0.059	0.000	0.000	0.000	0.000
261	A	301	ALA	0	-0.035	-0.013	8.695	-0.233	-0.233	0.000	0.000	0.000	0.000
262	A	302	GLY	0	0.017	-0.003	10.064	-0.049	-0.049	0.000	0.000	0.000	0.000
263	A	303	ALA	0	0.021	0.010	10.013	0.100	0.100	0.000	0.000	0.000	0.000
264	A	304	ALA	0	-0.017	0.005	6.128	0.132	0.132	0.000	0.000	0.000	0.000
265	A	305	LEU	0	-0.044	-0.027	7.962	0.198	0.198	0.000	0.000	0.000	0.000
266	A	306	ASP	-1	-0.882	-0.942	10.425	0.083	0.083	0.000	0.000	0.000	0.000
267	A	307	SER	0	-0.021	0.001	8.263	0.140	0.140	0.000	0.000	0.000	0.000
268	A	308	GLY	0	-0.020	-0.002	9.571	0.272	0.272	0.000	0.000	0.000	0.000
269	A	309	ALA	0	-0.094	-0.034	4.118	0.074	0.298	0.000	-0.094	-0.130	0.000
270	A	310	ILE	0	-0.030	-0.013	4.191	-0.957	-0.860	-0.001	-0.029	-0.067	0.000
271	A	311	LYS	1	0.936	0.959	6.837	0.705	0.705	0.000	0.000	0.000	0.000
272	A	312	GLY	0	-0.004	0.003	9.320	0.135	0.135	0.000	0.000	0.000	0.000
273	A	313	GLU	-1	-1.024	-1.017	10.078	-0.382	-0.382	0.000	0.000	0.000	0.000
274	A	314	VAL	0	-0.042	-0.032	10.084	-0.231	-0.231	0.000	0.000	0.000	0.000
275	A	315	GLY	0	-0.020	-0.012	10.146	0.150	0.150	0.000	0.000	0.000	0.000
276	A	316	GLU	-1	-0.810	-0.889	5.853	-1.622	-1.622	0.000	0.000	0.000	0.000
277	A	317	LYS	1	0.906	0.947	3.546	3.097	3.584	0.014	-0.178	-0.323	0.000
278	A	318	PHE	0	0.055	0.032	2.162	-7.971	-7.131	3.591	-2.171	-2.261	-0.025
279	A	319	THR	0	0.000	-0.017	2.578	-1.104	1.086	1.406	-1.502	-2.094	-0.011
280	A	320	ALA	0	0.005	0.003	4.049	0.453	0.460	0.002	-0.037	0.027	0.000
281	A	321	GLY	0	0.078	0.034	7.628	0.256	0.256	0.000	0.000	0.000	0.000
282	A	322	ASN	0	-0.032	-0.027	9.187	0.000	0.000	0.000	0.000	0.000	0.000
283	A	323	LEU	0	-0.043	-0.005	11.026	0.051	0.051	0.000	0.000	0.000	0.000
284	A	324	GLY	0	0.013	0.029	8.225	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	325	GLU	-1	-0.925	-0.978	2.312	-11.925	-9.522	1.461	-1.690	-2.173	-0.023
286	A	326	ARG	1	0.806	0.900	6.136	2.088	2.088	0.000	0.000	0.000	0.000
287	A	327	THR	0	-0.011	-0.018	6.440	-1.048	-1.048	0.000	0.000	0.000	0.000
288	A	328	ILE	0	-0.027	0.016	7.254	0.339	0.339	0.000	0.000	0.000	0.000
289	A	329	GLY	0	0.057	0.029	10.173	0.069	0.069	0.000	0.000	0.000	0.000
290	A	330	GLU	-1	-0.897	-0.964	13.620	-0.644	-0.644	0.000	0.000	0.000	0.000
291	A	331	ASN	0	-0.020	-0.026	16.870	0.018	0.018	0.000	0.000	0.000	0.000
292	A	332	LYS	1	0.937	0.980	13.940	0.612	0.612	0.000	0.000	0.000	0.000
293	A	333	THR	0	0.007	0.022	14.795	0.006	0.006	0.000	0.000	0.000	0.000
294	A	334	VAL	0	0.004	0.005	10.492	-0.117	-0.117	0.000	0.000	0.000	0.000
295	A	335	VAL	0	-0.001	0.010	13.101	0.126	0.126	0.000	0.000	0.000	0.000
296	A	336	VAL	0	-0.022	-0.011	13.955	-0.124	-0.124	0.000	0.000	0.000	0.000
297	A	337	GLY	0	0.000	-0.006	14.707	-0.067	-0.067	0.000	0.000	0.000	0.000
298	A	338	ASP	-1	-0.888	-0.937	17.097	-0.482	-0.482	0.000	0.000	0.000	0.000
299	A	339	PRO	0	-0.032	-0.028	20.643	0.004	0.004	0.000	0.000	0.000	0.000
300	A	340	VAL	0	-0.017	0.007	22.156	0.007	0.007	0.000	0.000	0.000	0.000
301	A	341	ARG	1	0.912	0.957	24.471	0.267	0.267	0.000	0.000	0.000	0.000
302	A	342	PHE	0	-0.048	-0.020	26.266	0.003	0.003	0.000	0.000	0.000	0.000
303	A	343	ASN	0	0.069	0.019	30.360	0.013	0.013	0.000	0.000	0.000	0.000
304	A	344	ALA	0	0.016	-0.016	33.274	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	345	ASP	-1	-0.916	-0.944	32.150	-0.130	-0.130	0.000	0.000	0.000	0.000
306	A	346	ASN	0	-0.063	-0.050	27.228	0.013	0.013	0.000	0.000	0.000	0.000
307	A	347	ILE	0	0.026	0.029	30.042	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	348	ASP	-1	-0.909	-0.980	32.303	-0.125	-0.125	0.000	0.000	0.000	0.000
309	A	349	LYS	1	0.878	0.949	27.832	0.170	0.170	0.000	0.000	0.000	0.000
310	A	350	TYR	0	-0.025	0.002	23.592	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	351	ASP	-1	-0.920	-0.966	28.718	-0.134	-0.134	0.000	0.000	0.000	0.000
312	A	352	PHE	0	0.050	0.024	25.867	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:SER)