FMO DATABASE

FMODB ID: R9KQ8

Calculation Name: 4PN0-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4PN0

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9P6Q6

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3643898.322975
FMO2-HF: Nuclear repulsion	3535790.249047
FMO2-HF: Total energy	-108108.073928
FMO2-MP2: Total energy	-108424.110849

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:ALA)

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

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.
-0.373	0.994	-0.013	-0.568	-0.786	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.019

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	PRO	0	0.004	0.021	3.812	-0.122	1.245	-0.013	-0.568	-0.786	0.002
4	A	43	LYS	1	0.938	0.954	6.277	0.054	0.054	0.000	0.000	0.000	0.000
5	A	44	ILE	0	0.018	0.004	9.796	0.046	0.046	0.000	0.000	0.000	0.000
6	A	45	GLU	-1	-0.877	-0.930	9.101	-0.945	-0.945	0.000	0.000	0.000	0.000
7	A	46	MET	0	-0.044	-0.013	11.775	0.098	0.098	0.000	0.000	0.000	0.000
8	A	47	ASN	0	0.001	-0.027	14.193	0.030	0.030	0.000	0.000	0.000	0.000
9	A	48	PHE	0	0.064	0.028	14.157	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	49	LEU	0	-0.007	0.006	14.389	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	50	ASN	0	-0.063	-0.030	7.986	0.058	0.058	0.000	0.000	0.000	0.000
12	A	51	LYS	1	0.942	0.981	11.858	0.380	0.380	0.000	0.000	0.000	0.000
13	A	52	PRO	0	0.025	-0.007	14.244	0.030	0.030	0.000	0.000	0.000	0.000
14	A	53	ILE	0	-0.012	0.005	16.892	0.010	0.010	0.000	0.000	0.000	0.000
15	A	54	VAL	0	-0.052	-0.020	20.165	0.007	0.007	0.000	0.000	0.000	0.000
16	A	55	PRO	0	0.021	0.017	23.414	0.003	0.003	0.000	0.000	0.000	0.000
17	A	56	ASP	-1	-0.819	-0.923	26.482	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	57	THR	0	0.004	0.000	29.848	0.000	0.000	0.000	0.000	0.000	0.000
19	A	58	THR	0	0.012	-0.009	26.214	0.006	0.006	0.000	0.000	0.000	0.000
20	A	59	LYS	1	0.843	0.935	25.625	0.140	0.140	0.000	0.000	0.000	0.000
21	A	60	VAL	0	0.017	0.023	29.585	0.002	0.002	0.000	0.000	0.000	0.000
22	A	61	ILE	0	0.045	0.014	32.381	0.003	0.003	0.000	0.000	0.000	0.000
23	A	62	SER	0	-0.019	-0.028	29.398	0.001	0.001	0.000	0.000	0.000	0.000
24	A	63	ASN	0	-0.035	-0.016	31.131	0.003	0.003	0.000	0.000	0.000	0.000
25	A	64	PHE	0	0.017	0.011	33.826	0.003	0.003	0.000	0.000	0.000	0.000
26	A	65	LEU	0	0.014	-0.003	33.043	0.003	0.003	0.000	0.000	0.000	0.000
27	A	66	THR	0	-0.004	-0.031	32.791	0.001	0.001	0.000	0.000	0.000	0.000
28	A	67	HIS	0	-0.019	-0.006	35.128	0.001	0.001	0.000	0.000	0.000	0.000
29	A	68	TYR	0	0.049	0.025	38.508	0.003	0.003	0.000	0.000	0.000	0.000
30	A	69	LEU	0	-0.061	-0.016	35.123	0.002	0.002	0.000	0.000	0.000	0.000
31	A	70	ILE	0	0.001	-0.015	34.348	0.001	0.001	0.000	0.000	0.000	0.000
32	A	71	THR	0	-0.055	-0.025	37.824	0.000	0.000	0.000	0.000	0.000	0.000
33	A	72	GLU	-1	-0.930	-0.951	39.729	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	73	PRO	0	-0.092	-0.038	40.541	0.001	0.001	0.000	0.000	0.000	0.000
35	A	74	VAL	0	0.030	0.018	42.324	0.003	0.003	0.000	0.000	0.000	0.000
36	A	75	GLU	-1	-0.952	-0.981	43.556	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	76	HIS	0	-0.015	-0.018	45.333	0.000	0.000	0.000	0.000	0.000	0.000
38	A	77	VAL	0	-0.006	0.010	40.412	0.001	0.001	0.000	0.000	0.000	0.000
39	A	78	GLU	-1	-0.819	-0.902	42.096	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	79	ILE	0	-0.020	-0.010	36.802	0.000	0.000	0.000	0.000	0.000	0.000
41	A	80	GLU	-1	-0.843	-0.897	39.471	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	81	ALA	0	-0.012	-0.014	37.945	0.000	0.000	0.000	0.000	0.000	0.000
43	A	82	LYS	1	0.814	0.902	39.910	0.036	0.036	0.000	0.000	0.000	0.000
44	A	83	LEU	0	0.018	0.002	39.056	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	84	GLY	0	0.003	-0.011	42.708	0.002	0.002	0.000	0.000	0.000	0.000
46	A	85	THR	0	0.010	0.029	45.372	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	86	LEU	0	-0.021	-0.012	44.849	0.000	0.000	0.000	0.000	0.000	0.000
48	A	87	ILE	0	-0.006	0.003	47.788	0.001	0.001	0.000	0.000	0.000	0.000
49	A	88	ASP	-1	-0.825	-0.882	51.399	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	89	LEU	0	-0.020	-0.013	52.655	0.001	0.001	0.000	0.000	0.000	0.000
51	A	90	GLU	-1	-0.901	-0.927	55.664	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	91	THR	0	-0.004	-0.008	54.093	0.001	0.001	0.000	0.000	0.000	0.000
53	A	92	GLN	0	-0.034	-0.006	56.449	0.001	0.001	0.000	0.000	0.000	0.000
54	A	93	ASN	0	-0.023	-0.015	54.257	0.001	0.001	0.000	0.000	0.000	0.000
55	A	94	ARG	1	0.824	0.867	43.266	0.032	0.032	0.000	0.000	0.000	0.000
56	A	95	PHE	0	-0.029	-0.017	45.301	0.000	0.000	0.000	0.000	0.000	0.000
57	A	96	GLU	-1	-0.926	-0.958	47.714	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	97	PHE	0	-0.008	-0.026	42.947	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	98	PRO	0	-0.004	0.027	45.035	0.000	0.000	0.000	0.000	0.000	0.000
60	A	99	VAL	0	-0.030	-0.022	39.894	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	100	MET	0	0.034	0.007	38.183	0.003	0.003	0.000	0.000	0.000	0.000
62	A	101	ASN	0	-0.037	-0.016	34.558	0.001	0.001	0.000	0.000	0.000	0.000
63	A	102	GLU	-1	-0.806	-0.897	33.519	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	103	THR	0	-0.002	-0.007	35.671	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	104	ILE	0	-0.027	-0.010	34.386	0.002	0.002	0.000	0.000	0.000	0.000
66	A	105	LEU	0	-0.033	0.002	38.655	0.000	0.000	0.000	0.000	0.000	0.000
67	A	106	ASN	0	0.019	-0.010	41.669	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	107	PRO	0	0.028	0.007	43.095	0.002	0.002	0.000	0.000	0.000	0.000
69	A	108	GLU	-1	-0.918	-0.949	45.611	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	109	PHE	0	0.051	0.009	45.863	0.002	0.002	0.000	0.000	0.000	0.000
71	A	110	ASN	0	-0.034	-0.023	45.129	0.001	0.001	0.000	0.000	0.000	0.000
72	A	111	LEU	0	-0.025	-0.005	48.923	0.001	0.001	0.000	0.000	0.000	0.000
73	A	112	ARG	1	0.841	0.910	51.537	0.032	0.032	0.000	0.000	0.000	0.000
74	A	113	THR	0	-0.038	-0.031	48.190	0.000	0.000	0.000	0.000	0.000	0.000
75	A	114	ARG	1	0.810	0.880	51.341	0.025	0.025	0.000	0.000	0.000	0.000
76	A	115	PHE	0	-0.009	-0.007	44.179	0.000	0.000	0.000	0.000	0.000	0.000
77	A	116	GLU	-1	-0.832	-0.888	49.396	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	117	SER	0	-0.067	-0.069	47.605	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	118	ASP	-1	-0.855	-0.921	48.485	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	119	MET	0	-0.023	0.009	44.307	0.000	0.000	0.000	0.000	0.000	0.000
81	A	120	THR	0	0.027	-0.028	49.879	0.001	0.001	0.000	0.000	0.000	0.000
82	A	121	ALA	0	0.054	0.014	50.262	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	122	SER	0	-0.007	-0.004	50.656	0.000	0.000	0.000	0.000	0.000	0.000
84	A	123	GLU	-1	-0.770	-0.837	46.792	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	124	HIS	0	0.053	0.019	45.935	0.000	0.000	0.000	0.000	0.000	0.000
86	A	125	LYS	1	0.794	0.873	46.364	0.014	0.014	0.000	0.000	0.000	0.000
87	A	126	TYR	0	-0.070	-0.040	40.894	0.001	0.001	0.000	0.000	0.000	0.000
88	A	127	LEU	0	0.043	0.019	40.748	0.000	0.000	0.000	0.000	0.000	0.000
89	A	128	ASN	0	-0.033	-0.019	41.805	0.000	0.000	0.000	0.000	0.000	0.000
90	A	129	GLU	-1	-0.841	-0.912	43.060	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	130	PHE	0	0.013	0.022	34.583	0.000	0.000	0.000	0.000	0.000	0.000
92	A	131	LEU	0	0.025	0.006	37.109	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	132	ASN	0	-0.003	0.014	38.580	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	133	GLN	0	-0.008	-0.002	36.483	0.002	0.002	0.000	0.000	0.000	0.000
95	A	134	ALA	0	0.039	0.022	34.382	0.000	0.000	0.000	0.000	0.000	0.000
96	A	135	PHE	0	-0.006	-0.009	34.574	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	136	ARG	1	0.918	0.950	36.260	0.015	0.015	0.000	0.000	0.000	0.000
98	A	137	ASP	-1	-0.807	-0.886	32.582	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	138	SER	0	-0.124	-0.066	31.310	0.000	0.000	0.000	0.000	0.000	0.000
100	A	139	GLN	0	0.002	0.000	31.904	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	140	LYS	1	0.826	0.920	31.220	0.013	0.013	0.000	0.000	0.000	0.000
102	A	141	PRO	0	0.032	0.010	29.365	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	142	GLY	0	0.009	0.000	25.809	0.003	0.003	0.000	0.000	0.000	0.000
104	A	143	ARG	1	0.877	0.963	25.284	0.031	0.031	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.005	-0.001	24.757	0.000	0.000	0.000	0.000	0.000	0.000
106	A	145	PRO	0	0.040	0.006	28.581	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	146	PHE	0	-0.024	0.000	32.413	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	147	ALA	0	-0.029	-0.006	34.862	0.003	0.003	0.000	0.000	0.000	0.000
109	A	148	TYR	0	0.015	0.000	37.714	0.000	0.000	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.947	0.970	41.242	0.028	0.028	0.000	0.000	0.000	0.000
111	A	150	HIS	0	-0.052	-0.027	44.191	0.000	0.000	0.000	0.000	0.000	0.000
112	A	151	THR	0	-0.049	-0.031	47.429	0.001	0.001	0.000	0.000	0.000	0.000
113	A	152	LYS	1	0.949	0.987	49.912	0.018	0.018	0.000	0.000	0.000	0.000
114	A	153	GLN	0	0.017	0.012	50.261	0.000	0.000	0.000	0.000	0.000	0.000
115	A	154	VAL	0	0.009	0.008	54.813	0.001	0.001	0.000	0.000	0.000	0.000
116	A	155	ASP	-1	-0.803	-0.883	54.069	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	156	LEU	0	-0.034	-0.018	57.413	0.001	0.001	0.000	0.000	0.000	0.000
118	A	157	PHE	0	0.007	-0.004	55.733	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	158	TYR	0	0.030	0.018	60.964	0.001	0.001	0.000	0.000	0.000	0.000
120	A	159	GLU	-1	-0.734	-0.812	62.269	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	160	THR	0	-0.044	-0.036	60.663	0.000	0.000	0.000	0.000	0.000	0.000
122	A	161	GLU	-1	-0.871	-0.907	64.085	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	162	ASP	-1	-0.803	-0.890	64.571	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	163	ASN	0	-0.071	-0.023	59.115	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	164	SER	0	-0.003	-0.002	57.520	0.001	0.001	0.000	0.000	0.000	0.000
126	A	165	ARG	1	0.726	0.836	59.613	0.022	0.022	0.000	0.000	0.000	0.000
127	A	166	ASP	-1	-0.791	-0.901	57.008	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	167	LYS	1	0.796	0.874	58.257	0.023	0.023	0.000	0.000	0.000	0.000
129	A	168	ILE	0	-0.015	0.000	57.709	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	169	ARG	1	0.814	0.913	49.768	0.032	0.032	0.000	0.000	0.000	0.000
131	A	170	VAL	0	0.012	-0.008	55.939	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	171	SER	0	-0.042	-0.033	53.539	0.000	0.000	0.000	0.000	0.000	0.000
133	A	172	LYS	1	0.894	0.953	55.519	0.019	0.019	0.000	0.000	0.000	0.000
134	A	173	ASN	0	-0.025	-0.014	53.728	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	174	GLN	0	-0.023	-0.033	56.317	0.001	0.001	0.000	0.000	0.000	0.000
136	A	175	SER	0	-0.033	-0.018	56.879	0.001	0.001	0.000	0.000	0.000	0.000
137	A	176	ASP	-1	-0.805	-0.895	56.939	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	177	ASN	0	0.000	0.013	59.668	0.000	0.000	0.000	0.000	0.000	0.000
139	A	178	GLN	0	0.037	0.031	57.087	0.000	0.000	0.000	0.000	0.000	0.000
140	A	179	VAL	0	-0.016	-0.032	56.566	0.000	0.000	0.000	0.000	0.000	0.000
141	A	180	LEU	0	-0.078	-0.038	51.580	0.000	0.000	0.000	0.000	0.000	0.000
142	A	181	ALA	0	-0.001	-0.010	51.303	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	182	CYS	0	-0.002	0.007	53.388	0.002	0.002	0.000	0.000	0.000	0.000
144	A	183	VAL	0	-0.011	0.010	50.771	0.000	0.000	0.000	0.000	0.000	0.000
145	A	184	LYS	1	0.889	0.929	53.998	0.030	0.030	0.000	0.000	0.000	0.000
146	A	185	LYS	1	0.745	0.880	46.592	0.037	0.037	0.000	0.000	0.000	0.000
147	A	186	ARG	1	0.881	0.919	49.471	0.040	0.040	0.000	0.000	0.000	0.000
148	A	187	ARG	1	0.850	0.911	47.024	0.036	0.036	0.000	0.000	0.000	0.000
149	A	188	VAL	0	-0.028	-0.014	45.835	0.001	0.001	0.000	0.000	0.000	0.000
150	A	189	ALA	0	0.012	0.012	43.431	0.000	0.000	0.000	0.000	0.000	0.000
151	A	190	ASP	-1	-0.802	-0.903	43.634	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	191	LEU	0	0.004	0.010	37.566	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	192	PHE	0	0.007	0.006	41.395	0.001	0.001	0.000	0.000	0.000	0.000
154	A	193	LEU	0	-0.008	-0.023	35.393	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	194	TYR	0	0.051	0.035	39.901	0.001	0.001	0.000	0.000	0.000	0.000
156	A	195	CYS	0	-0.082	-0.048	38.803	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	196	PRO	0	0.037	0.032	39.433	0.002	0.002	0.000	0.000	0.000	0.000
158	A	197	ASN	0	-0.056	-0.035	36.604	0.004	0.004	0.000	0.000	0.000	0.000
159	A	198	ASP	-1	-0.809	-0.886	37.844	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	199	ALA	0	-0.015	-0.006	40.961	0.001	0.001	0.000	0.000	0.000	0.000
161	A	200	PHE	0	0.009	0.002	41.650	0.001	0.001	0.000	0.000	0.000	0.000
162	A	201	ASP	-1	-0.738	-0.844	41.517	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	202	ILE	0	-0.025	-0.032	37.862	0.000	0.000	0.000	0.000	0.000	0.000
164	A	203	ARG	1	0.894	0.971	41.096	0.038	0.038	0.000	0.000	0.000	0.000
165	A	204	ILE	0	-0.008	-0.010	36.181	0.000	0.000	0.000	0.000	0.000	0.000
166	A	205	SER	0	0.008	0.013	40.479	0.001	0.001	0.000	0.000	0.000	0.000
167	A	206	ILE	0	-0.054	-0.018	39.458	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	207	SER	0	0.002	-0.009	43.179	0.002	0.002	0.000	0.000	0.000	0.000
169	A	208	ASP	-1	-0.772	-0.870	45.399	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	209	GLU	-1	-0.831	-0.930	47.296	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	210	LEU	0	0.053	0.036	49.037	0.000	0.000	0.000	0.000	0.000	0.000
172	A	211	PRO	0	-0.013	0.004	50.083	0.002	0.002	0.000	0.000	0.000	0.000
173	A	212	VAL	0	-0.019	-0.006	52.995	0.000	0.000	0.000	0.000	0.000	0.000
174	A	213	SER	0	-0.003	0.002	56.756	0.000	0.000	0.000	0.000	0.000	0.000
175	A	214	MET	0	0.000	-0.020	59.847	0.000	0.000	0.000	0.000	0.000	0.000
176	A	215	PRO	0	0.009	0.011	61.207	0.000	0.000	0.000	0.000	0.000	0.000
177	A	216	SER	0	0.005	-0.002	64.307	0.000	0.000	0.000	0.000	0.000	0.000
178	A	217	GLY	0	0.041	0.022	67.873	0.000	0.000	0.000	0.000	0.000	0.000
179	A	218	ASN	0	-0.041	-0.020	68.803	0.000	0.000	0.000	0.000	0.000	0.000
180	A	219	GLN	0	-0.016	-0.004	66.864	0.000	0.000	0.000	0.000	0.000	0.000
181	A	220	GLN	0	0.013	0.011	68.451	0.000	0.000	0.000	0.000	0.000	0.000
182	A	221	PRO	0	-0.025	-0.023	63.807	0.000	0.000	0.000	0.000	0.000	0.000
183	A	222	SER	0	-0.028	-0.047	64.430	0.001	0.001	0.000	0.000	0.000	0.000
184	A	223	LEU	0	-0.004	-0.001	60.235	0.000	0.000	0.000	0.000	0.000	0.000
185	A	224	THR	0	-0.025	-0.023	61.674	0.000	0.000	0.000	0.000	0.000	0.000
186	A	225	ARG	1	0.894	0.963	56.168	0.023	0.023	0.000	0.000	0.000	0.000
187	A	226	LEU	0	0.004	0.008	57.754	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	227	LYS	1	0.883	0.930	50.534	0.027	0.027	0.000	0.000	0.000	0.000
189	A	228	ASP	-1	-0.838	-0.896	51.275	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	229	ARG	1	0.915	0.939	44.967	0.032	0.032	0.000	0.000	0.000	0.000
191	A	230	VAL	0	-0.012	-0.006	43.905	0.001	0.001	0.000	0.000	0.000	0.000
192	A	231	GLY	0	0.042	0.022	42.334	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	232	TYR	0	-0.038	-0.052	37.796	0.001	0.001	0.000	0.000	0.000	0.000
194	A	233	VAL	0	-0.011	-0.009	34.896	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	234	HIS	0	0.002	0.006	29.018	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	235	GLN	0	0.020	0.005	24.883	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	236	GLU	-1	-0.873	-0.930	29.951	-0.077	-0.077	0.000	0.000	0.000	0.000
198	A	237	ILE	0	-0.009	-0.002	29.765	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.798	0.900	33.679	0.048	0.048	0.000	0.000	0.000	0.000
200	A	239	ILE	0	0.025	0.014	34.685	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	240	ASP	-1	-0.828	-0.905	38.810	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	241	LEU	0	-0.003	0.007	42.615	0.000	0.000	0.000	0.000	0.000	0.000
203	A	242	THR	0	-0.053	-0.036	45.034	0.001	0.001	0.000	0.000	0.000	0.000
204	A	243	LYS	1	0.925	0.982	48.461	0.020	0.020	0.000	0.000	0.000	0.000
205	A	244	THR	0	-0.041	-0.031	51.999	0.000	0.000	0.000	0.000	0.000	0.000
206	A	245	THR	0	0.010	0.020	54.693	0.000	0.000	0.000	0.000	0.000	0.000
207	A	246	GLN	0	-0.013	-0.020	57.239	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	247	ASN	0	-0.004	-0.020	60.784	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	ASP	-1	-0.829	-0.923	64.347	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	249	PRO	0	-0.046	-0.005	66.819	0.001	0.001	0.000	0.000	0.000	0.000
211	A	250	VAL	0	-0.055	-0.023	69.662	0.001	0.001	0.000	0.000	0.000	0.000
212	A	251	TYR	0	-0.017	-0.010	66.506	0.001	0.001	0.000	0.000	0.000	0.000
213	A	252	ASP	-1	-0.886	-0.930	66.911	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	253	THR	0	-0.047	-0.018	61.806	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	254	THR	0	0.026	0.008	58.238	0.001	0.001	0.000	0.000	0.000	0.000
216	A	255	GLU	-1	-0.955	-0.990	55.478	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	256	ARG	1	0.801	0.915	51.876	0.026	0.026	0.000	0.000	0.000	0.000
218	A	257	HIS	0	-0.011	-0.022	49.669	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	258	GLU	-1	-0.778	-0.853	47.094	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	259	LEU	0	0.029	0.009	39.984	0.001	0.001	0.000	0.000	0.000	0.000
221	A	260	GLH	0	-0.063	-0.048	41.529	0.000	0.000	0.000	0.000	0.000	0.000
222	A	261	VAL	0	0.004	0.005	34.988	0.000	0.000	0.000	0.000	0.000	0.000
223	A	262	GLU	-1	-0.773	-0.885	37.729	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	263	PHE	0	-0.006	-0.014	31.355	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	264	GLY	0	0.008	0.006	34.706	0.003	0.003	0.000	0.000	0.000	0.000
226	A	265	ASN	0	0.001	0.000	33.059	0.004	0.004	0.000	0.000	0.000	0.000
227	A	266	ILE	0	0.057	0.021	34.284	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	267	ALA	0	0.020	0.012	36.080	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	268	ASP	-1	-0.777	-0.870	29.243	-0.097	-0.097	0.000	0.000	0.000	0.000
230	A	269	LEU	0	-0.020	-0.008	31.058	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	270	ARG	1	0.913	0.970	32.351	0.058	0.058	0.000	0.000	0.000	0.000
232	A	271	ASP	-1	-0.783	-0.876	29.219	-0.105	-0.105	0.000	0.000	0.000	0.000
233	A	272	ARG	1	0.778	0.865	24.860	0.102	0.102	0.000	0.000	0.000	0.000
234	A	273	ALA	0	0.008	0.000	28.741	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	274	GLN	0	-0.033	-0.031	31.325	0.003	0.003	0.000	0.000	0.000	0.000
236	A	275	LYS	1	0.811	0.887	25.995	0.110	0.110	0.000	0.000	0.000	0.000
237	A	276	ALA	0	-0.020	-0.020	27.365	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	277	LYS	1	0.872	0.950	28.359	0.078	0.078	0.000	0.000	0.000	0.000
239	A	278	ASP	-1	-0.867	-0.909	29.568	-0.096	-0.096	0.000	0.000	0.000	0.000
240	A	279	GLY	0	-0.007	0.006	26.811	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	280	MET	0	-0.036	-0.029	21.156	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	281	GLU	-1	-0.688	-0.849	24.218	-0.138	-0.138	0.000	0.000	0.000	0.000
243	A	282	ALA	0	-0.055	-0.023	19.919	0.003	0.003	0.000	0.000	0.000	0.000
244	A	283	PRO	0	-0.038	-0.028	22.015	0.001	0.001	0.000	0.000	0.000	0.000
245	A	284	LEU	0	0.069	0.041	23.574	0.007	0.007	0.000	0.000	0.000	0.000
246	A	285	PHE	0	0.023	0.004	23.247	0.005	0.005	0.000	0.000	0.000	0.000
247	A	286	ARG	1	0.946	0.971	18.932	0.199	0.199	0.000	0.000	0.000	0.000
248	A	287	ARG	1	0.799	0.898	23.578	0.092	0.092	0.000	0.000	0.000	0.000
249	A	288	VAL	0	0.063	0.026	26.961	0.008	0.008	0.000	0.000	0.000	0.000
250	A	289	GLN	0	-0.057	-0.025	23.663	0.002	0.002	0.000	0.000	0.000	0.000
251	A	290	LEU	0	-0.012	0.000	25.485	0.006	0.006	0.000	0.000	0.000	0.000
252	A	291	PHE	0	0.010	0.014	27.195	0.007	0.007	0.000	0.000	0.000	0.000
253	A	292	MET	0	0.023	0.005	30.050	0.007	0.007	0.000	0.000	0.000	0.000
254	A	293	ASP	-1	-0.786	-0.868	26.023	-0.091	-0.091	0.000	0.000	0.000	0.000
255	A	294	ASN	0	-0.066	-0.043	29.458	0.010	0.010	0.000	0.000	0.000	0.000
256	A	295	VAL	0	0.008	0.002	31.900	0.005	0.005	0.000	0.000	0.000	0.000
257	A	296	ARG	1	0.782	0.874	28.643	0.082	0.082	0.000	0.000	0.000	0.000
258	A	297	ILE	0	-0.054	-0.028	29.387	0.004	0.004	0.000	0.000	0.000	0.000
259	A	298	LEU	0	0.012	0.005	33.693	0.004	0.004	0.000	0.000	0.000	0.000
260	A	299	ARG	1	0.748	0.860	35.008	0.054	0.054	0.000	0.000	0.000	0.000
261	A	300	ARG	1	0.917	0.964	30.424	0.055	0.055	0.000	0.000	0.000	0.000
262	A	301	GLU	-1	-0.893	-0.914	37.459	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	302	HIS	1	0.839	0.869	39.468	0.024	0.024	0.000	0.000	0.000	0.000
264	A	303	SER	0	0.009	0.035	42.873	0.000	0.000	0.000	0.000	0.000	0.000

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