FMO DATABASE

FMODB ID: G6611

Calculation Name: 5HXN-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: 5HXN

Chain ID: A

ChEMBL ID:
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UniProt ID: B8XA40

Base Structure: X-ray

Registration Date: 2023-06-21

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2741108.357731
FMO2-HF: Nuclear repulsion	2652217.805158
FMO2-HF: Total energy	-88890.552573
FMO2-MP2: Total energy	-89147.960756

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:76:LEU)

Summations of interaction energy for fragment #1(A:76:LEU)

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.
-7.605	-2.118	3.001	-3.468	-5.019	-0.012

Interaction energy analysis for fragmet #1(A:76:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.002

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	78	PRO	0	-0.013	0.005	2.771	-3.105	0.165	0.396	-1.656	-2.009	-0.007
4	A	79	LYS	1	0.971	0.985	5.364	1.141	1.234	-0.001	-0.003	-0.088	0.000
5	A	80	HIS	0	-0.037	-0.026	6.604	0.349	0.349	0.000	0.000	0.000	0.000
6	A	81	ILE	0	0.023	0.021	9.685	-0.140	-0.140	0.000	0.000	0.000	0.000
7	A	82	ALA	0	0.001	0.002	11.914	0.157	0.157	0.000	0.000	0.000	0.000
8	A	83	LEU	0	0.037	0.005	15.511	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	84	ILE	0	-0.046	-0.021	18.105	0.062	0.062	0.000	0.000	0.000	0.000
10	A	85	MET	0	0.003	0.023	21.501	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	86	ASP	-1	-0.849	-0.901	23.375	-0.221	-0.221	0.000	0.000	0.000	0.000
12	A	87	GLY	0	0.037	-0.001	25.169	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	88	ASN	0	0.044	0.024	26.744	0.014	0.014	0.000	0.000	0.000	0.000
14	A	89	ARG	1	0.837	0.862	29.810	0.177	0.177	0.000	0.000	0.000	0.000
15	A	90	ARG	1	0.805	0.883	30.721	0.148	0.148	0.000	0.000	0.000	0.000
16	A	91	TRP	0	0.049	0.022	28.949	0.019	0.019	0.000	0.000	0.000	0.000
17	A	92	ALA	0	0.009	0.008	31.771	0.009	0.009	0.000	0.000	0.000	0.000
18	A	93	LYS	1	0.917	0.947	35.173	0.140	0.140	0.000	0.000	0.000	0.000
19	A	94	ASP	-1	-0.815	-0.892	32.848	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	95	LYS	1	0.844	0.943	31.334	0.170	0.170	0.000	0.000	0.000	0.000
21	A	96	GLY	0	-0.019	0.004	37.517	0.006	0.006	0.000	0.000	0.000	0.000
22	A	97	LEU	0	-0.014	0.002	36.608	0.005	0.005	0.000	0.000	0.000	0.000
23	A	98	ASP	-1	-0.809	-0.906	39.229	-0.123	-0.123	0.000	0.000	0.000	0.000
24	A	99	VAL	0	-0.086	-0.054	35.636	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	100	SER	0	-0.001	-0.012	35.723	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	101	GLU	-1	-0.837	-0.920	35.716	-0.128	-0.128	0.000	0.000	0.000	0.000
27	A	102	GLY	0	-0.030	-0.004	32.518	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	103	HIS	0	-0.062	-0.069	31.328	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	104	LYS	1	0.901	0.938	31.035	0.116	0.116	0.000	0.000	0.000	0.000
30	A	105	HIS	0	-0.005	0.011	28.268	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	106	LEU	0	-0.060	-0.016	25.680	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	107	PHE	0	0.022	0.001	25.382	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	108	PRO	0	0.055	0.032	25.088	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	109	LYS	1	0.806	0.906	22.085	0.293	0.293	0.000	0.000	0.000	0.000
35	A	110	LEU	0	0.007	-0.007	19.605	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	111	LYS	1	0.825	0.904	20.209	0.176	0.176	0.000	0.000	0.000	0.000
37	A	112	GLU	-1	-0.803	-0.873	20.499	-0.314	-0.314	0.000	0.000	0.000	0.000
38	A	113	ILE	0	-0.004	-0.011	16.263	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	114	CYS	0	-0.045	-0.009	16.045	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	115	ASP	-1	-0.906	-0.952	15.967	-0.295	-0.295	0.000	0.000	0.000	0.000
41	A	116	ILE	0	-0.060	-0.034	14.331	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	117	SER	0	0.010	-0.021	12.214	-0.087	-0.087	0.000	0.000	0.000	0.000
43	A	118	SER	0	-0.040	-0.023	11.195	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	119	LYS	1	0.885	0.954	12.418	0.318	0.318	0.000	0.000	0.000	0.000
45	A	120	LEU	0	-0.023	-0.007	9.198	0.073	0.073	0.000	0.000	0.000	0.000
46	A	121	GLY	0	0.008	0.010	7.893	-0.138	-0.138	0.000	0.000	0.000	0.000
47	A	122	ILE	0	-0.046	-0.013	7.719	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	123	GLN	0	-0.031	-0.027	7.500	0.203	0.203	0.000	0.000	0.000	0.000
49	A	124	VAL	0	-0.036	-0.018	10.488	0.131	0.131	0.000	0.000	0.000	0.000
50	A	125	ILE	0	0.038	0.026	12.026	-0.137	-0.137	0.000	0.000	0.000	0.000
51	A	126	THR	0	-0.009	-0.007	14.785	0.105	0.105	0.000	0.000	0.000	0.000
52	A	127	ALA	0	0.004	-0.004	17.551	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	128	PHE	0	-0.069	-0.031	20.114	0.041	0.041	0.000	0.000	0.000	0.000
54	A	129	ALA	0	-0.004	0.001	23.256	0.004	0.004	0.000	0.000	0.000	0.000
55	A	130	PHE	0	-0.019	-0.024	26.214	0.018	0.018	0.000	0.000	0.000	0.000
56	A	131	SER	0	0.029	0.014	28.560	0.003	0.003	0.000	0.000	0.000	0.000
57	A	132	THR	0	0.041	-0.001	29.664	0.009	0.009	0.000	0.000	0.000	0.000
58	A	133	GLU	-1	-0.892	-0.923	30.927	-0.180	-0.180	0.000	0.000	0.000	0.000
59	A	134	ASN	0	-0.074	-0.040	30.791	0.001	0.001	0.000	0.000	0.000	0.000
60	A	135	TRP	0	0.052	0.016	34.114	0.007	0.007	0.000	0.000	0.000	0.000
61	A	136	LYS	1	0.896	0.959	35.931	0.152	0.152	0.000	0.000	0.000	0.000
62	A	137	ARG	1	0.873	0.961	31.882	0.181	0.181	0.000	0.000	0.000	0.000
63	A	138	ALA	0	0.044	0.020	38.933	0.005	0.005	0.000	0.000	0.000	0.000
64	A	139	LYS	1	0.873	0.907	40.968	0.100	0.100	0.000	0.000	0.000	0.000
65	A	140	GLY	0	0.062	0.037	42.071	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	141	GLU	-1	-0.739	-0.820	36.041	-0.153	-0.153	0.000	0.000	0.000	0.000
67	A	142	VAL	0	-0.003	-0.007	37.303	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	143	ASP	-1	-0.798	-0.884	37.841	-0.109	-0.109	0.000	0.000	0.000	0.000
69	A	144	PHE	0	0.009	0.002	35.332	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	145	LEU	0	-0.023	-0.014	32.405	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	146	MET	0	-0.019	-0.004	34.084	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	147	GLN	0	0.000	0.005	35.995	0.000	0.000	0.000	0.000	0.000	0.000
73	A	148	MET	0	0.000	0.012	30.991	0.000	0.000	0.000	0.000	0.000	0.000
74	A	149	PHE	0	0.006	-0.020	30.055	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	150	GLU	-1	-0.841	-0.904	31.677	-0.120	-0.120	0.000	0.000	0.000	0.000
76	A	151	GLU	-1	-0.931	-0.969	32.230	-0.141	-0.141	0.000	0.000	0.000	0.000
77	A	152	LEU	0	-0.027	-0.010	26.397	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	153	TYR	0	0.014	-0.005	28.679	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	154	ASP	-1	-0.819	-0.915	30.142	-0.118	-0.118	0.000	0.000	0.000	0.000
80	A	155	GLU	-1	-0.836	-0.891	27.249	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	156	PHE	0	0.009	-0.017	21.887	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	157	SER	0	-0.051	0.014	25.574	0.001	0.001	0.000	0.000	0.000	0.000
83	A	158	ARG	1	0.813	0.880	27.661	0.123	0.123	0.000	0.000	0.000	0.000
84	A	159	SER	0	-0.010	-0.017	22.903	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	160	GLY	0	0.007	0.009	22.165	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	161	VAL	0	-0.017	-0.006	18.502	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	162	ARG	1	0.909	0.977	17.551	0.262	0.262	0.000	0.000	0.000	0.000
88	A	163	VAL	0	0.008	-0.003	19.926	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	164	SER	0	-0.017	-0.016	21.210	0.032	0.032	0.000	0.000	0.000	0.000
90	A	165	ILE	0	-0.046	-0.021	22.981	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	166	ILE	0	-0.028	-0.003	21.515	0.007	0.007	0.000	0.000	0.000	0.000
92	A	167	GLY	0	-0.008	-0.027	25.447	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	168	CYS	0	-0.083	-0.020	28.445	0.009	0.009	0.000	0.000	0.000	0.000
94	A	169	LYS	1	0.885	0.906	27.542	0.181	0.181	0.000	0.000	0.000	0.000
95	A	170	THR	0	0.012	0.001	33.044	0.003	0.003	0.000	0.000	0.000	0.000
96	A	171	ASP	-1	-0.856	-0.908	35.867	-0.125	-0.125	0.000	0.000	0.000	0.000
97	A	172	LEU	0	-0.053	-0.014	31.921	0.001	0.001	0.000	0.000	0.000	0.000
98	A	173	PRO	0	0.048	0.021	36.657	0.007	0.007	0.000	0.000	0.000	0.000
99	A	174	MET	0	0.028	0.007	37.839	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	175	THR	0	-0.073	-0.064	38.497	0.001	0.001	0.000	0.000	0.000	0.000
101	A	176	LEU	0	0.058	0.043	32.282	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	177	GLN	0	-0.042	-0.031	34.012	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	178	LYS	1	0.926	0.956	34.200	0.084	0.084	0.000	0.000	0.000	0.000
104	A	179	CYS	0	0.018	0.037	31.881	0.000	0.000	0.000	0.000	0.000	0.000
105	A	180	ILE	0	-0.013	0.005	28.852	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	181	ALA	0	0.008	0.007	29.906	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	182	LEU	0	-0.008	0.002	31.259	0.001	0.001	0.000	0.000	0.000	0.000
108	A	183	THR	0	0.036	-0.005	26.748	0.002	0.002	0.000	0.000	0.000	0.000
109	A	184	GLU	-1	-0.784	-0.856	26.068	-0.186	-0.186	0.000	0.000	0.000	0.000
110	A	185	GLU	-1	-0.830	-0.897	26.907	-0.104	-0.104	0.000	0.000	0.000	0.000
111	A	186	THR	0	-0.063	-0.058	28.917	0.002	0.002	0.000	0.000	0.000	0.000
112	A	187	THR	0	-0.016	0.001	23.820	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	188	LYS	1	0.800	0.895	23.513	0.095	0.095	0.000	0.000	0.000	0.000
114	A	189	GLY	0	-0.010	-0.009	23.327	0.000	0.000	0.000	0.000	0.000	0.000
115	A	190	ASN	0	-0.032	-0.011	21.022	0.025	0.025	0.000	0.000	0.000	0.000
116	A	191	LYS	1	0.873	0.909	17.680	0.099	0.099	0.000	0.000	0.000	0.000
117	A	192	GLY	0	0.010	0.028	15.589	0.003	0.003	0.000	0.000	0.000	0.000
118	A	193	LEU	0	0.007	0.010	13.000	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	194	HIS	0	-0.029	-0.005	14.608	0.080	0.080	0.000	0.000	0.000	0.000
120	A	195	LEU	0	0.027	0.002	15.875	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	196	VAL	0	0.002	-0.004	17.824	0.046	0.046	0.000	0.000	0.000	0.000
122	A	197	ILE	0	0.006	-0.007	20.017	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	198	ALA	0	-0.011	-0.004	22.677	0.023	0.023	0.000	0.000	0.000	0.000
124	A	199	LEU	0	0.023	-0.007	24.364	0.000	0.000	0.000	0.000	0.000	0.000
125	A	200	ASN	0	-0.043	-0.021	28.004	0.008	0.008	0.000	0.000	0.000	0.000
126	A	201	TYR	0	-0.008	-0.025	23.619	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	202	GLY	0	0.042	0.007	27.222	0.000	0.000	0.000	0.000	0.000	0.000
128	A	203	GLY	0	0.026	0.020	25.650	0.004	0.004	0.000	0.000	0.000	0.000
129	A	204	TYR	0	-0.039	-0.034	26.424	0.010	0.010	0.000	0.000	0.000	0.000
130	A	205	TYR	0	-0.054	-0.047	28.487	0.015	0.015	0.000	0.000	0.000	0.000
131	A	206	ASP	-1	-0.671	-0.810	24.082	-0.236	-0.236	0.000	0.000	0.000	0.000
132	A	207	ILE	0	0.047	0.020	25.849	0.009	0.009	0.000	0.000	0.000	0.000
133	A	208	LEU	0	-0.040	-0.015	28.624	0.015	0.015	0.000	0.000	0.000	0.000
134	A	209	GLN	0	-0.089	-0.045	27.542	0.023	0.023	0.000	0.000	0.000	0.000
135	A	210	ALA	0	0.065	0.040	27.779	0.009	0.009	0.000	0.000	0.000	0.000
136	A	211	THR	0	-0.005	-0.025	29.861	0.011	0.011	0.000	0.000	0.000	0.000
137	A	212	LYS	1	0.920	0.957	32.499	0.125	0.125	0.000	0.000	0.000	0.000
138	A	213	SER	0	-0.029	-0.018	31.471	0.012	0.012	0.000	0.000	0.000	0.000
139	A	214	ILE	0	0.036	0.020	29.070	0.007	0.007	0.000	0.000	0.000	0.000
140	A	215	VAL	0	-0.001	-0.003	33.466	0.008	0.008	0.000	0.000	0.000	0.000
141	A	216	ASN	0	-0.067	-0.047	36.907	0.010	0.010	0.000	0.000	0.000	0.000
142	A	217	LYS	1	0.865	0.923	30.798	0.111	0.111	0.000	0.000	0.000	0.000
143	A	218	ALA	0	0.019	0.030	36.846	0.005	0.005	0.000	0.000	0.000	0.000
144	A	219	MET	0	-0.074	-0.045	38.500	0.005	0.005	0.000	0.000	0.000	0.000
145	A	220	ASN	0	-0.113	-0.062	39.996	0.006	0.006	0.000	0.000	0.000	0.000
146	A	221	GLY	0	0.016	0.016	41.239	0.002	0.002	0.000	0.000	0.000	0.000
147	A	222	LEU	0	-0.077	-0.044	36.238	0.002	0.002	0.000	0.000	0.000	0.000
148	A	223	LEU	0	-0.073	-0.025	32.537	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	224	ASP	-1	-0.838	-0.915	36.053	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	225	VAL	0	-0.035	-0.045	35.359	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	226	GLU	-1	-0.979	-0.988	34.368	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	227	ASP	-1	-0.836	-0.901	31.855	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	228	ILE	0	-0.104	-0.053	30.301	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	229	ASN	0	0.014	0.004	25.998	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	230	LYS	1	0.871	0.907	18.048	0.253	0.253	0.000	0.000	0.000	0.000
156	A	231	ASN	0	0.046	0.016	21.300	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	232	LEU	0	0.012	0.026	23.090	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	233	PHE	0	0.051	0.010	24.768	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	234	ASP	-1	-0.806	-0.888	19.985	-0.256	-0.256	0.000	0.000	0.000	0.000
160	A	235	GLN	0	-0.051	-0.026	21.640	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	236	GLU	-1	-0.815	-0.863	24.210	-0.119	-0.119	0.000	0.000	0.000	0.000
162	A	237	LEU	0	-0.044	0.002	22.726	0.000	0.000	0.000	0.000	0.000	0.000
163	A	238	GLU	-1	-0.780	-0.877	23.912	-0.197	-0.197	0.000	0.000	0.000	0.000
164	A	239	SER	0	-0.066	-0.019	18.967	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	240	LYS	1	0.846	0.910	18.891	0.212	0.212	0.000	0.000	0.000	0.000
166	A	241	CYS	0	-0.037	-0.004	15.126	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	242	PRO	0	-0.035	-0.020	10.781	0.045	0.045	0.000	0.000	0.000	0.000
168	A	243	ASN	0	0.069	0.032	12.923	0.010	0.010	0.000	0.000	0.000	0.000
169	A	244	PRO	0	-0.028	-0.009	11.662	-0.085	-0.085	0.000	0.000	0.000	0.000
170	A	245	ASP	-1	-0.795	-0.866	7.464	-1.709	-1.709	0.000	0.000	0.000	0.000
171	A	246	LEU	0	-0.004	-0.005	8.776	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	247	LEU	0	-0.034	-0.017	10.881	0.127	0.127	0.000	0.000	0.000	0.000
173	A	248	ILE	0	0.017	0.015	12.530	0.004	0.004	0.000	0.000	0.000	0.000
174	A	249	ARG	1	0.739	0.855	15.904	0.374	0.374	0.000	0.000	0.000	0.000
175	A	250	THR	0	0.012	0.003	19.560	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	251	GLY	0	-0.017	-0.021	21.551	0.017	0.017	0.000	0.000	0.000	0.000
177	A	252	GLY	0	-0.061	-0.019	23.320	0.028	0.028	0.000	0.000	0.000	0.000
178	A	253	ASP	-1	-0.809	-0.892	24.573	-0.237	-0.237	0.000	0.000	0.000	0.000
179	A	254	GLN	0	-0.010	-0.002	21.382	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	255	ARG	1	0.842	0.911	23.306	0.228	0.228	0.000	0.000	0.000	0.000
181	A	256	VAL	0	0.119	0.052	20.282	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	257	SER	0	-0.062	-0.042	22.904	0.003	0.003	0.000	0.000	0.000	0.000
183	A	258	ASN	0	0.011	-0.008	26.494	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	259	PHE	0	0.096	0.056	19.080	0.011	0.011	0.000	0.000	0.000	0.000
185	A	260	LEU	0	0.018	0.011	17.864	0.025	0.025	0.000	0.000	0.000	0.000
186	A	261	LEU	0	-0.050	-0.032	20.677	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	262	TRP	0	-0.013	-0.003	20.684	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	263	GLN	0	-0.012	-0.034	17.524	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	264	LEU	0	-0.017	-0.012	16.383	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	265	ALA	0	-0.047	-0.006	17.271	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	266	TYR	0	-0.020	-0.026	13.609	0.052	0.052	0.000	0.000	0.000	0.000
192	A	267	THR	0	-0.046	-0.019	12.334	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	268	GLU	-1	-0.790	-0.886	9.056	-0.718	-0.718	0.000	0.000	0.000	0.000
194	A	269	PHE	0	-0.050	-0.028	11.794	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	270	TYR	0	-0.038	-0.040	12.757	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	271	PHE	0	-0.009	-0.007	14.799	0.026	0.026	0.000	0.000	0.000	0.000
197	A	272	THR	0	0.074	0.042	18.076	0.028	0.028	0.000	0.000	0.000	0.000
198	A	273	LYS	1	0.951	0.945	19.877	0.238	0.238	0.000	0.000	0.000	0.000
199	A	274	THR	0	-0.008	0.023	21.026	0.032	0.032	0.000	0.000	0.000	0.000
200	A	275	LEU	0	0.003	0.005	22.985	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	276	PHE	0	0.021	0.000	20.830	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	277	PRO	0	0.008	-0.013	23.929	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	278	ASP	-1	-0.872	-0.927	25.056	-0.202	-0.202	0.000	0.000	0.000	0.000
204	A	279	PHE	0	-0.024	0.004	15.635	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	280	GLY	0	0.064	0.027	19.998	0.009	0.009	0.000	0.000	0.000	0.000
206	A	281	GLU	-1	-0.862	-0.927	15.722	-0.419	-0.419	0.000	0.000	0.000	0.000
207	A	282	GLU	-1	-0.889	-0.967	15.175	-0.407	-0.407	0.000	0.000	0.000	0.000
208	A	283	ASP	-1	-0.817	-0.898	15.380	-0.412	-0.412	0.000	0.000	0.000	0.000
209	A	284	LEU	0	-0.022	-0.016	12.628	-0.087	-0.087	0.000	0.000	0.000	0.000
210	A	285	LYS	1	0.847	0.908	10.895	0.220	0.220	0.000	0.000	0.000	0.000
211	A	286	GLU	-1	-0.872	-0.905	10.090	-0.687	-0.687	0.000	0.000	0.000	0.000
212	A	287	ALA	0	0.019	0.017	11.193	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	288	ILE	0	-0.004	-0.011	6.300	-0.273	-0.273	0.000	0.000	0.000	0.000
214	A	289	ILE	0	-0.034	-0.014	6.086	-0.754	-0.754	0.000	0.000	0.000	0.000
215	A	290	ASN	0	-0.002	0.001	7.083	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	291	PHE	0	0.013	-0.006	4.068	0.165	0.399	-0.001	-0.048	-0.185	0.000
217	A	292	GLN	0	-0.021	-0.014	1.967	-2.592	-1.288	2.605	-1.644	-2.265	-0.004
218	A	293	GLN	0	-0.055	-0.020	3.946	1.302	1.479	-0.001	-0.011	-0.165	0.000
219	A	294	ARG	1	0.769	0.898	6.741	1.207	1.207	0.000	0.000	0.000	0.000
220	A	295	HIS	0	-0.036	-0.010	4.000	-1.002	-0.593	0.003	-0.106	-0.307	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:76:LEU)