FMO DATABASE

FMODB ID: 7275K

Calculation Name: 5JVV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JVV

Chain ID: B

ChEMBL ID:

UniProt ID: A0A1S4

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptHSide
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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4271884.481617
FMO2-HF: Nuclear repulsion	4156636.363833
FMO2-HF: Total energy	-115248.117783
FMO2-MP2: Total energy	-115580.666215

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(B:3:SER)

Summations of interaction energy for fragment #1(B:3: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.
-0.688	2.268	-0.024	-1.499	-1.433	0.002

Interaction energy analysis for fragmet #1(B:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.003

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	B	5	THR	0	-0.015	-0.008	3.800	0.402	2.967	-0.027	-1.381	-1.157	0.003
4	B	6	LEU	0	-0.007	-0.003	6.908	-0.341	-0.341	0.000	0.000	0.000	0.000
5	B	7	LYS	1	0.791	0.885	9.657	0.353	0.353	0.000	0.000	0.000	0.000
6	B	8	ASP	-1	-0.770	-0.863	12.595	-0.213	-0.213	0.000	0.000	0.000	0.000
7	B	9	SER	0	0.007	-0.009	14.388	-0.003	-0.003	0.000	0.000	0.000	0.000
8	B	10	LEU	0	-0.029	0.001	16.159	0.018	0.018	0.000	0.000	0.000	0.000
9	B	11	SER	0	0.074	0.015	19.515	0.004	0.004	0.000	0.000	0.000	0.000
10	B	12	GLY	0	0.030	0.012	22.081	0.002	0.002	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.958	0.954	25.861	0.012	0.012	0.000	0.000	0.000	0.000
12	B	14	ASP	-1	-0.858	-0.914	23.030	-0.028	-0.028	0.000	0.000	0.000	0.000
13	B	15	PHE	0	-0.027	-0.008	21.353	-0.013	-0.013	0.000	0.000	0.000	0.000
14	B	16	LEU	0	-0.011	-0.010	23.764	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	17	ASP	-1	-0.898	-0.940	26.637	-0.053	-0.053	0.000	0.000	0.000	0.000
16	B	18	ALA	0	-0.023	0.011	22.461	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	19	PHE	0	-0.018	-0.017	21.813	-0.021	-0.021	0.000	0.000	0.000	0.000
18	B	20	SER	0	-0.060	-0.012	26.634	0.011	0.011	0.000	0.000	0.000	0.000
19	B	21	PHE	0	0.011	-0.019	29.775	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	22	PHE	0	-0.023	-0.004	31.998	0.003	0.003	0.000	0.000	0.000	0.000
21	B	23	ALA	0	0.006	-0.018	33.706	0.004	0.004	0.000	0.000	0.000	0.000
22	B	24	ASP	-1	-0.896	-0.924	37.087	-0.061	-0.061	0.000	0.000	0.000	0.000
23	B	25	ARG	1	0.898	0.922	38.622	0.056	0.056	0.000	0.000	0.000	0.000
24	B	26	ASP	-1	-0.728	-0.843	35.694	-0.077	-0.077	0.000	0.000	0.000	0.000
25	B	27	PRO	0	-0.020	-0.001	33.815	0.003	0.003	0.000	0.000	0.000	0.000
26	B	28	THR	0	0.012	0.006	33.753	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	29	ASN	0	-0.118	-0.074	36.749	0.005	0.005	0.000	0.000	0.000	0.000
28	B	30	GLY	0	0.025	0.009	38.903	0.004	0.004	0.000	0.000	0.000	0.000
29	B	31	PHE	0	-0.044	-0.014	40.013	0.001	0.001	0.000	0.000	0.000	0.000
30	B	32	VAL	0	-0.044	-0.025	37.107	0.002	0.002	0.000	0.000	0.000	0.000
31	B	33	HIS	0	-0.016	-0.007	40.495	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	34	TYR	0	-0.003	-0.010	34.204	0.001	0.001	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.022	-0.006	37.603	0.001	0.001	0.000	0.000	0.000	0.000
34	B	36	SER	0	-0.015	-0.045	36.614	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	37	ARG	1	0.796	0.869	30.183	0.054	0.054	0.000	0.000	0.000	0.000
36	B	38	GLU	-1	-0.831	-0.897	35.543	-0.044	-0.044	0.000	0.000	0.000	0.000
37	B	39	VAL	0	-0.026	-0.009	38.636	0.004	0.004	0.000	0.000	0.000	0.000
38	B	40	ALA	0	0.035	0.015	35.977	0.003	0.003	0.000	0.000	0.000	0.000
39	B	41	GLU	-1	-0.905	-0.952	33.683	-0.035	-0.035	0.000	0.000	0.000	0.000
40	B	42	GLY	0	-0.055	-0.016	37.689	0.004	0.004	0.000	0.000	0.000	0.000
41	B	43	GLU	-1	-0.889	-0.926	40.757	-0.029	-0.029	0.000	0.000	0.000	0.000
42	B	44	GLY	0	-0.023	-0.001	38.745	0.001	0.001	0.000	0.000	0.000	0.000
43	B	45	LEU	0	0.004	0.003	36.417	0.001	0.001	0.000	0.000	0.000	0.000
44	B	46	VAL	0	-0.002	0.012	31.629	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	47	LYS	1	0.845	0.930	32.529	0.025	0.025	0.000	0.000	0.000	0.000
46	B	48	VAL	0	-0.001	0.011	28.504	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	49	THR	0	-0.032	-0.030	29.411	0.006	0.006	0.000	0.000	0.000	0.000
48	B	50	SER	0	-0.009	-0.018	30.721	0.001	0.001	0.000	0.000	0.000	0.000
49	B	51	SER	0	-0.064	-0.032	28.072	0.005	0.005	0.000	0.000	0.000	0.000
50	B	52	GLY	0	0.004	-0.001	26.532	0.006	0.006	0.000	0.000	0.000	0.000
51	B	53	SER	0	-0.044	-0.029	25.360	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	54	VAL	0	0.011	0.003	25.612	0.003	0.003	0.000	0.000	0.000	0.000
53	B	55	TYR	0	-0.004	0.014	27.687	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	56	LEU	0	0.021	-0.002	27.424	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	57	GLY	0	0.021	-0.001	31.504	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	58	VAL	0	0.021	0.013	34.751	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.803	-0.874	37.960	-0.024	-0.024	0.000	0.000	0.000	0.000
58	B	60	HIS	0	-0.036	-0.010	39.580	0.002	0.002	0.000	0.000	0.000	0.000
59	B	61	THR	0	-0.037	-0.025	42.827	0.002	0.002	0.000	0.000	0.000	0.000
60	B	62	ASN	0	-0.077	-0.056	46.167	0.003	0.003	0.000	0.000	0.000	0.000
61	B	63	THR	0	0.017	0.005	47.633	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	64	LEU	0	-0.032	0.000	45.469	0.000	0.000	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.006	-0.005	50.074	0.001	0.001	0.000	0.000	0.000	0.000
64	B	66	LEU	0	0.034	0.004	50.200	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	67	THR	0	-0.057	-0.031	50.286	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	68	ASP	-1	-0.910	-0.953	47.690	-0.034	-0.034	0.000	0.000	0.000	0.000
67	B	69	ILE	0	-0.056	-0.027	43.505	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.036	0.013	43.369	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	71	ARG	1	0.709	0.850	41.271	0.031	0.031	0.000	0.000	0.000	0.000
70	B	72	LYS	1	0.860	0.913	40.701	0.030	0.030	0.000	0.000	0.000	0.000
71	B	73	SER	0	-0.005	-0.027	35.216	0.002	0.002	0.000	0.000	0.000	0.000
72	B	74	VAL	0	-0.021	-0.014	31.999	0.001	0.001	0.000	0.000	0.000	0.000
73	B	75	ARG	1	0.923	0.964	29.998	0.104	0.104	0.000	0.000	0.000	0.000
74	B	76	LEU	0	-0.052	-0.011	27.196	0.001	0.001	0.000	0.000	0.000	0.000
75	B	77	GLU	-1	-0.764	-0.870	26.054	-0.134	-0.134	0.000	0.000	0.000	0.000
76	B	78	SER	0	-0.030	-0.017	21.536	0.006	0.006	0.000	0.000	0.000	0.000
77	B	79	THR	0	-0.024	-0.023	23.957	0.000	0.000	0.000	0.000	0.000	0.000
78	B	80	ASP	-1	-0.949	-0.960	19.964	-0.198	-0.198	0.000	0.000	0.000	0.000
79	B	81	LYS	1	0.800	0.890	20.064	0.205	0.205	0.000	0.000	0.000	0.000
80	B	82	ILE	0	-0.028	-0.010	15.087	-0.034	-0.034	0.000	0.000	0.000	0.000
81	B	83	ASP	-1	-0.837	-0.931	14.687	-0.470	-0.470	0.000	0.000	0.000	0.000
82	B	84	HIS	1	0.780	0.874	11.054	0.529	0.529	0.000	0.000	0.000	0.000
83	B	85	GLY	0	-0.009	0.011	8.212	-0.029	-0.029	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.054	-0.026	5.814	0.110	0.110	0.000	0.000	0.000	0.000
85	B	87	VAL	0	0.014	0.006	9.574	0.058	0.058	0.000	0.000	0.000	0.000
86	B	88	ILE	0	0.001	0.001	10.266	0.022	0.022	0.000	0.000	0.000	0.000
87	B	89	ALA	0	0.039	0.019	13.818	0.024	0.024	0.000	0.000	0.000	0.000
88	B	90	ASP	-1	-0.818	-0.853	17.507	0.012	0.012	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.022	0.001	19.045	0.003	0.003	0.000	0.000	0.000	0.000
90	B	92	LYS	1	0.826	0.904	22.659	0.005	0.005	0.000	0.000	0.000	0.000
91	B	93	HIS	1	0.794	0.897	25.477	0.030	0.030	0.000	0.000	0.000	0.000
92	B	94	MET	0	0.004	0.053	26.952	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	95	PRO	0	0.008	0.019	28.884	0.007	0.007	0.000	0.000	0.000	0.000
94	B	96	GLY	0	0.009	-0.009	32.001	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	97	SER	0	-0.049	-0.035	34.252	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	98	ILE	0	-0.010	0.000	35.998	0.004	0.004	0.000	0.000	0.000	0.000
97	B	99	CYS	0	-0.058	-0.008	38.654	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	100	GLY	0	0.048	-0.002	40.547	0.001	0.001	0.000	0.000	0.000	0.000
99	B	101	ALA	0	-0.036	-0.005	35.696	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	102	TRP	0	0.024	-0.015	31.666	0.004	0.004	0.000	0.000	0.000	0.000
101	B	103	PRO	0	-0.056	-0.006	29.722	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	104	ALA	0	0.069	0.027	27.524	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	105	PHE	0	-0.063	-0.035	18.521	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	106	TRP	0	0.010	-0.015	22.615	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	107	THR	0	-0.028	-0.027	18.862	-0.016	-0.016	0.000	0.000	0.000	0.000
106	B	108	VAL	0	0.034	0.034	22.329	0.008	0.008	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.043	0.027	24.221	-0.014	-0.014	0.000	0.000	0.000	0.000
108	B	110	ASP	-1	-0.877	-0.944	25.464	-0.171	-0.171	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.084	-0.038	28.583	0.014	0.014	0.000	0.000	0.000	0.000
110	B	112	TRP	0	-0.014	0.000	29.137	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	113	PRO	0	0.065	0.030	30.921	0.006	0.006	0.000	0.000	0.000	0.000
112	B	114	ASP	-1	-0.881	-0.959	30.532	-0.110	-0.110	0.000	0.000	0.000	0.000
113	B	115	ASP	-1	-0.840	-0.905	27.017	-0.173	-0.173	0.000	0.000	0.000	0.000
114	B	116	GLY	0	-0.017	0.009	26.350	-0.014	-0.014	0.000	0.000	0.000	0.000
115	B	117	GLU	-1	-0.837	-0.882	24.291	-0.134	-0.134	0.000	0.000	0.000	0.000
116	B	118	ILE	0	-0.036	-0.011	18.052	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	119	ASH	0	-0.004	-0.045	22.139	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	120	ILE	0	-0.043	-0.025	17.829	0.001	0.001	0.000	0.000	0.000	0.000
119	B	121	ILE	0	-0.038	-0.029	21.480	0.014	0.014	0.000	0.000	0.000	0.000
120	B	122	GLU	-1	-0.783	-0.884	24.366	-0.103	-0.103	0.000	0.000	0.000	0.000
121	B	123	GLY	0	0.006	0.001	27.843	0.004	0.004	0.000	0.000	0.000	0.000
122	B	124	VAL	0	0.020	0.014	31.225	0.000	0.000	0.000	0.000	0.000	0.000
123	B	125	ASN	0	-0.006	-0.008	34.925	0.004	0.004	0.000	0.000	0.000	0.000
124	B	126	THR	0	-0.059	-0.058	36.488	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	127	GLN	0	-0.021	0.003	30.391	0.004	0.004	0.000	0.000	0.000	0.000
126	B	128	SER	0	0.020	0.003	33.080	0.000	0.000	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.090	-0.048	29.244	0.006	0.006	0.000	0.000	0.000	0.000
128	B	130	ASN	0	0.008	-0.007	23.271	0.000	0.000	0.000	0.000	0.000	0.000
129	B	131	THR	0	0.013	0.014	27.135	0.007	0.007	0.000	0.000	0.000	0.000
130	B	132	MET	0	-0.038	0.007	21.324	-0.009	-0.009	0.000	0.000	0.000	0.000
131	B	133	VAL	0	0.036	0.010	24.193	0.008	0.008	0.000	0.000	0.000	0.000
132	B	134	LEU	0	-0.019	-0.002	19.818	-0.019	-0.019	0.000	0.000	0.000	0.000
133	B	135	HIS	0	0.014	0.018	24.273	0.007	0.007	0.000	0.000	0.000	0.000
134	B	136	THR	0	-0.018	-0.023	23.554	-0.012	-0.012	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.815	0.887	26.299	0.164	0.164	0.000	0.000	0.000	0.000
136	B	138	GLY	0	-0.019	-0.008	26.889	0.012	0.012	0.000	0.000	0.000	0.000
137	B	139	ASN	0	-0.047	-0.042	27.958	0.003	0.003	0.000	0.000	0.000	0.000
138	B	140	CYS	0	-0.019	0.020	22.972	-0.010	-0.010	0.000	0.000	0.000	0.000
139	B	141	GLU	-1	-0.845	-0.913	26.244	-0.076	-0.076	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.028	-0.011	22.179	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	143	THR	0	-0.021	-0.034	23.141	0.008	0.008	0.000	0.000	0.000	0.000
142	B	144	SER	0	-0.014	0.001	19.945	0.006	0.006	0.000	0.000	0.000	0.000
143	B	145	ASP	-1	-0.771	-0.857	21.670	-0.057	-0.057	0.000	0.000	0.000	0.000
144	B	146	ASP	-1	-0.911	-0.942	23.800	-0.027	-0.027	0.000	0.000	0.000	0.000
145	B	147	ASP	-1	-0.911	-0.966	16.782	-0.047	-0.047	0.000	0.000	0.000	0.000
146	B	148	GLN	0	0.017	0.005	18.725	-0.034	-0.034	0.000	0.000	0.000	0.000
147	B	149	THR	0	-0.039	-0.020	20.298	0.006	0.006	0.000	0.000	0.000	0.000
148	B	150	GLY	0	0.003	0.014	22.407	0.007	0.007	0.000	0.000	0.000	0.000
149	B	151	THR	0	-0.041	-0.021	24.387	0.005	0.005	0.000	0.000	0.000	0.000
150	B	152	THR	0	-0.034	-0.038	25.859	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	153	THR	0	-0.073	-0.040	27.533	0.005	0.005	0.000	0.000	0.000	0.000
152	B	154	SER	0	-0.045	-0.024	29.392	0.006	0.006	0.000	0.000	0.000	0.000
153	B	155	ASN	0	0.018	-0.002	27.755	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	156	GLN	0	-0.026	-0.009	27.761	-0.013	-0.013	0.000	0.000	0.000	0.000
155	B	157	CYS	0	-0.113	-0.040	24.968	0.004	0.004	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.001	0.017	27.559	0.000	0.000	0.000	0.000	0.000	0.000
157	B	159	LEU	0	0.051	0.016	29.762	0.007	0.007	0.000	0.000	0.000	0.000
158	B	160	ASP	-1	-1.008	-0.998	32.240	-0.082	-0.082	0.000	0.000	0.000	0.000
159	B	161	ALA	0	-0.034	-0.007	32.551	0.007	0.007	0.000	0.000	0.000	0.000
160	B	162	GLY	0	-0.031	-0.017	34.152	0.008	0.008	0.000	0.000	0.000	0.000
161	B	163	PRO	0	-0.003	-0.005	33.516	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	164	ALA	0	-0.023	-0.006	32.880	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	165	GLY	0	0.093	0.067	29.074	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	167	VAL	0	0.059	0.017	25.981	-0.008	-0.008	0.000	0.000	0.000	0.000
165	B	168	VAL	0	-0.018	-0.008	23.047	0.007	0.007	0.000	0.000	0.000	0.000
166	B	169	GLN	0	-0.026	-0.010	25.669	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	170	GLY	0	0.046	0.007	24.680	0.001	0.001	0.000	0.000	0.000	0.000
168	B	171	THR	0	0.037	0.008	24.343	0.005	0.005	0.000	0.000	0.000	0.000
169	B	172	PRO	0	0.004	-0.005	26.698	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	173	GLY	0	0.039	0.023	27.643	0.003	0.003	0.000	0.000	0.000	0.000
171	B	174	SER	0	-0.026	-0.020	24.552	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	175	TYR	0	0.072	0.034	25.714	-0.011	-0.011	0.000	0.000	0.000	0.000
173	B	176	GLY	0	0.043	0.014	28.412	0.006	0.006	0.000	0.000	0.000	0.000
174	B	177	SER	0	-0.003	-0.026	30.981	0.002	0.002	0.000	0.000	0.000	0.000
175	B	178	SER	0	-0.018	0.006	30.953	0.004	0.004	0.000	0.000	0.000	0.000
176	B	179	PHE	0	-0.011	0.032	23.183	0.005	0.005	0.000	0.000	0.000	0.000
177	B	180	ASN	0	0.004	-0.017	28.106	0.003	0.003	0.000	0.000	0.000	0.000
178	B	181	GLU	-1	-0.977	-0.973	30.195	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	182	GLN	0	-0.053	-0.030	27.944	0.009	0.009	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.010	0.002	27.032	0.005	0.005	0.000	0.000	0.000	0.000
181	B	184	GLY	0	0.060	0.024	24.999	0.001	0.001	0.000	0.000	0.000	0.000
182	B	185	GLY	0	-0.029	-0.032	21.314	0.010	0.010	0.000	0.000	0.000	0.000
183	B	186	VAL	0	-0.051	-0.019	14.725	-0.007	-0.007	0.000	0.000	0.000	0.000
184	B	187	TYR	0	0.025	0.005	17.911	0.004	0.004	0.000	0.000	0.000	0.000
185	B	188	ALA	0	-0.020	-0.009	12.358	-0.014	-0.014	0.000	0.000	0.000	0.000
186	B	189	MET	0	0.028	0.023	13.275	0.034	0.034	0.000	0.000	0.000	0.000
187	B	190	GLN	0	0.000	-0.008	6.547	0.092	0.092	0.000	0.000	0.000	0.000
188	B	191	TRP	0	-0.033	-0.004	10.649	0.079	0.079	0.000	0.000	0.000	0.000
189	B	192	THR	0	-0.026	-0.025	9.134	-0.177	-0.177	0.000	0.000	0.000	0.000
190	B	193	ASP	-1	-0.800	-0.916	11.786	-0.446	-0.446	0.000	0.000	0.000	0.000
191	B	194	GLU	-1	-0.941	-0.975	13.733	-0.241	-0.241	0.000	0.000	0.000	0.000
192	B	195	PHE	0	-0.031	-0.025	10.231	0.050	0.050	0.000	0.000	0.000	0.000
193	B	196	ILE	0	0.020	0.025	14.037	-0.081	-0.081	0.000	0.000	0.000	0.000
194	B	197	LYS	1	0.799	0.918	12.449	0.198	0.198	0.000	0.000	0.000	0.000
195	B	198	LEU	0	0.052	0.022	14.074	-0.047	-0.047	0.000	0.000	0.000	0.000
196	B	199	TRP	0	-0.030	-0.025	10.779	0.000	0.000	0.000	0.000	0.000	0.000
197	B	200	PHE	0	0.031	0.010	16.513	-0.010	-0.010	0.000	0.000	0.000	0.000
198	B	201	PHE	0	-0.018	-0.015	13.365	0.016	0.016	0.000	0.000	0.000	0.000
199	B	202	PRO	0	0.038	0.027	18.808	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	203	ARG	1	0.858	0.899	20.530	0.006	0.006	0.000	0.000	0.000	0.000
201	B	204	SER	0	-0.139	-0.075	21.687	0.004	0.004	0.000	0.000	0.000	0.000
202	B	205	ALA	0	-0.007	-0.004	20.080	0.011	0.011	0.000	0.000	0.000	0.000
203	B	206	ILE	0	-0.024	0.002	14.818	-0.011	-0.011	0.000	0.000	0.000	0.000
204	B	207	PRO	0	0.026	0.024	11.821	0.027	0.027	0.000	0.000	0.000	0.000
205	B	208	LYS	1	0.860	0.900	13.073	-0.169	-0.169	0.000	0.000	0.000	0.000
206	B	209	SER	0	-0.049	-0.047	7.367	-0.010	-0.010	0.000	0.000	0.000	0.000
207	B	210	ILE	0	-0.002	-0.008	8.799	0.016	0.016	0.000	0.000	0.000	0.000
208	B	211	GLU	-1	-0.838	-0.898	10.701	0.153	0.153	0.000	0.000	0.000	0.000
209	B	212	SER	0	-0.086	-0.045	10.156	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	213	ASP	-1	-0.852	-0.898	9.791	0.225	0.225	0.000	0.000	0.000	0.000
211	B	214	SER	0	-0.043	-0.035	5.902	0.127	0.127	0.000	0.000	0.000	0.000
212	B	215	PRO	0	-0.009	0.002	5.315	0.126	0.126	0.000	0.000	0.000	0.000
213	B	216	ASP	-1	-0.822	-0.899	3.808	-0.286	0.105	0.003	-0.118	-0.276	-0.001
214	B	217	VAL	0	-0.013	-0.018	5.348	0.017	0.017	0.000	0.000	0.000	0.000
215	B	218	SER	0	-0.068	-0.047	6.893	0.019	0.019	0.000	0.000	0.000	0.000
216	B	219	GLU	-1	-0.863	-0.898	9.148	0.240	0.240	0.000	0.000	0.000	0.000
217	B	220	PHE	0	-0.036	-0.015	8.614	-0.056	-0.056	0.000	0.000	0.000	0.000
218	B	221	GLY	0	0.011	0.014	12.418	-0.012	-0.012	0.000	0.000	0.000	0.000
219	B	222	THR	0	-0.024	-0.004	14.171	-0.021	-0.021	0.000	0.000	0.000	0.000
220	B	223	PRO	0	-0.016	0.001	14.367	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	224	MET	0	-0.021	0.011	16.558	0.025	0.025	0.000	0.000	0.000	0.000
222	B	225	GLY	0	0.060	0.028	18.629	0.012	0.012	0.000	0.000	0.000	0.000
223	B	226	ASN	0	-0.101	-0.085	17.143	-0.059	-0.059	0.000	0.000	0.000	0.000
224	B	227	PHE	0	0.028	0.015	17.905	0.016	0.016	0.000	0.000	0.000	0.000
225	B	228	LYS	1	0.934	0.936	15.936	0.104	0.104	0.000	0.000	0.000	0.000
226	B	229	GLY	0	0.005	-0.001	19.231	0.023	0.023	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.046	-0.010	22.205	-0.010	-0.010	0.000	0.000	0.000	0.000
228	B	232	ASP	-1	-0.844	-0.902	18.349	-0.265	-0.265	0.000	0.000	0.000	0.000
229	B	233	ILE	0	0.050	0.004	18.096	-0.012	-0.012	0.000	0.000	0.000	0.000
230	B	234	GLY	0	0.006	0.012	16.094	0.003	0.003	0.000	0.000	0.000	0.000
231	B	235	LYS	1	0.766	0.868	16.866	0.297	0.297	0.000	0.000	0.000	0.000
232	B	236	GLU	-1	-0.841	-0.913	19.055	-0.169	-0.169	0.000	0.000	0.000	0.000
233	B	237	PHE	0	-0.023	0.005	19.195	0.017	0.017	0.000	0.000	0.000	0.000
234	B	238	LYS	1	0.810	0.881	19.556	0.161	0.161	0.000	0.000	0.000	0.000
235	B	239	PRO	0	0.037	0.014	18.751	0.001	0.001	0.000	0.000	0.000	0.000
236	B	240	GLN	0	-0.017	-0.003	19.046	0.054	0.054	0.000	0.000	0.000	0.000
237	B	241	LYS	1	0.869	0.931	20.119	0.132	0.132	0.000	0.000	0.000	0.000
238	B	242	LEU	0	0.008	0.001	17.285	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	243	VAL	0	0.018	0.003	21.673	0.014	0.014	0.000	0.000	0.000	0.000
240	B	244	PHE	0	-0.004	0.002	21.344	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	245	ASP	-1	-0.860	-0.918	26.532	-0.089	-0.089	0.000	0.000	0.000	0.000
242	B	246	THR	0	0.023	-0.001	30.145	0.002	0.002	0.000	0.000	0.000	0.000
243	B	247	THR	0	0.062	0.051	32.997	0.006	0.006	0.000	0.000	0.000	0.000
244	B	248	PHE	0	-0.002	-0.032	35.818	0.003	0.003	0.000	0.000	0.000	0.000
245	B	249	CYS	0	-0.055	-0.004	38.848	0.001	0.001	0.000	0.000	0.000	0.000
246	B	250	GLY	0	0.067	0.039	38.947	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	251	ASP	-1	-0.844	-0.917	37.213	-0.065	-0.065	0.000	0.000	0.000	0.000
248	B	252	TRP	0	-0.004	0.027	30.894	0.003	0.003	0.000	0.000	0.000	0.000
249	B	253	ALA	0	0.033	0.016	36.921	0.004	0.004	0.000	0.000	0.000	0.000
250	B	254	GLY	0	0.015	-0.004	38.434	0.004	0.004	0.000	0.000	0.000	0.000
251	B	255	SER	0	-0.047	-0.034	40.142	0.003	0.003	0.000	0.000	0.000	0.000
252	B	256	VAL	0	-0.006	0.001	38.090	0.002	0.002	0.000	0.000	0.000	0.000
253	B	257	TYR	0	-0.069	-0.038	41.481	0.003	0.003	0.000	0.000	0.000	0.000
254	B	258	GLY	0	-0.018	-0.023	42.923	0.001	0.001	0.000	0.000	0.000	0.000
255	B	259	GLN	0	-0.076	-0.032	42.563	0.001	0.001	0.000	0.000	0.000	0.000
256	B	260	SER	0	-0.068	-0.047	41.785	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	261	ASP	-1	-0.688	-0.836	40.699	-0.031	-0.031	0.000	0.000	0.000	0.000
258	B	262	SER	0	-0.063	-0.023	42.023	0.002	0.002	0.000	0.000	0.000	0.000
259	B	264	PRO	0	-0.018	0.002	45.423	0.000	0.000	0.000	0.000	0.000	0.000
260	B	265	LEU	0	0.040	0.015	47.758	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	266	THR	0	-0.077	-0.065	50.636	0.001	0.001	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.770	0.881	51.809	0.025	0.025	0.000	0.000	0.000	0.000
263	B	268	GLU	-1	-0.920	-0.967	53.118	-0.028	-0.028	0.000	0.000	0.000	0.000
264	B	269	ASP	-1	-0.869	-0.929	49.407	-0.036	-0.036	0.000	0.000	0.000	0.000
265	B	270	SER	0	0.014	-0.001	45.089	0.001	0.001	0.000	0.000	0.000	0.000
266	B	271	LEU	0	0.050	0.040	43.667	0.000	0.000	0.000	0.000	0.000	0.000
267	B	272	ALA	0	0.017	0.003	46.251	0.000	0.000	0.000	0.000	0.000	0.000
268	B	273	SER	0	-0.076	-0.043	48.210	0.002	0.002	0.000	0.000	0.000	0.000
269	B	275	ILE	0	0.035	0.014	45.429	0.001	0.001	0.000	0.000	0.000	0.000
270	B	276	ASP	-1	-0.804	-0.876	46.788	-0.023	-0.023	0.000	0.000	0.000	0.000
271	B	277	PHE	0	0.020	0.027	43.870	0.002	0.002	0.000	0.000	0.000	0.000
272	B	278	VAL	0	0.023	0.002	42.239	0.001	0.001	0.000	0.000	0.000	0.000
273	B	279	ALA	0	-0.009	0.010	44.924	0.001	0.001	0.000	0.000	0.000	0.000
274	B	280	THR	0	-0.070	-0.063	47.867	0.002	0.002	0.000	0.000	0.000	0.000
275	B	281	LYS	1	0.806	0.910	46.662	0.022	0.022	0.000	0.000	0.000	0.000
276	B	282	PRO	0	0.037	0.027	45.041	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	283	GLU	-1	-0.911	-0.970	43.819	-0.015	-0.015	0.000	0.000	0.000	0.000
278	B	284	GLU	-1	-0.895	-0.929	43.143	-0.018	-0.018	0.000	0.000	0.000	0.000
279	B	285	PHE	0	-0.010	-0.011	39.376	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	286	LYS	1	0.929	0.978	38.847	0.010	0.010	0.000	0.000	0.000	0.000
281	B	287	GLU	-1	-0.878	-0.951	35.580	-0.015	-0.015	0.000	0.000	0.000	0.000
282	B	288	ALA	0	-0.007	-0.001	34.740	-0.002	-0.002	0.000	0.000	0.000	0.000
283	B	289	TYR	0	-0.029	-0.015	31.587	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	290	TRP	0	0.027	0.006	25.186	0.002	0.002	0.000	0.000	0.000	0.000
285	B	291	GLU	-1	-0.840	-0.886	27.702	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	292	ILE	0	0.008	0.007	22.049	0.003	0.003	0.000	0.000	0.000	0.000
287	B	293	ASN	0	-0.067	-0.060	21.178	0.009	0.009	0.000	0.000	0.000	0.000
288	B	294	TYR	0	-0.001	-0.012	14.893	0.014	0.014	0.000	0.000	0.000	0.000
289	B	295	LEU	0	-0.010	0.011	16.639	-0.008	-0.008	0.000	0.000	0.000	0.000
290	B	296	LYS	1	0.822	0.905	12.541	-0.054	-0.054	0.000	0.000	0.000	0.000
291	B	297	THR	0	0.024	0.009	12.332	-0.050	-0.050	0.000	0.000	0.000	0.000
292	B	298	TYR	0	-0.007	-0.013	7.177	0.029	0.029	0.000	0.000	0.000	0.000
293	B	299	THR	0	0.032	0.032	5.857	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:SER)