FMO DATABASE

FMODB ID: 94182

Calculation Name: 2HOI-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: 2HOI

Chain ID: A

ChEMBL ID:
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UniProt ID: P06956

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4488631.778507
FMO2-HF: Nuclear repulsion	4360010.813558
FMO2-HF: Total energy	-128620.96495
FMO2-MP2: Total energy	-128991.589436

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:20:SER)

Summations of interaction energy for fragment #1(A:20: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.
-14.83	-8.686	4.129	-4.711	-5.562	-0.036

Interaction energy analysis for fragmet #1(A:20: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 : -0.012

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	22	GLU	-1	-0.908	-0.960	2.206	-10.786	-6.532	3.871	-3.989	-4.137	-0.039
4	A	23	VAL	0	0.009	0.006	2.906	0.247	1.395	0.251	-0.431	-0.967	0.001
5	A	24	ARG	1	0.914	0.945	3.521	-3.908	-3.166	0.007	-0.291	-0.458	0.002
6	A	25	LYS	1	0.902	0.952	6.167	0.162	0.162	0.000	0.000	0.000	0.000
7	A	26	ASN	0	-0.012	-0.015	7.172	0.155	0.155	0.000	0.000	0.000	0.000
8	A	27	LEU	0	-0.023	-0.018	7.140	0.038	0.038	0.000	0.000	0.000	0.000
9	A	28	MET	0	-0.021	-0.007	9.843	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	29	ASP	-1	-0.846	-0.912	12.003	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	30	MET	0	-0.072	-0.039	12.158	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	31	PHE	0	-0.026	-0.009	14.346	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	32	ARG	1	0.947	0.970	16.092	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	33	ASP	-1	-0.902	-0.935	17.821	0.025	0.025	0.000	0.000	0.000	0.000
15	A	34	ARG	1	0.960	0.968	19.297	-0.144	-0.144	0.000	0.000	0.000	0.000
16	A	35	GLN	0	-0.035	-0.022	20.581	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	36	ALA	0	-0.001	0.025	20.643	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	37	PHE	0	-0.065	-0.031	18.079	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	38	SER	0	0.036	0.016	23.301	0.009	0.009	0.000	0.000	0.000	0.000
20	A	39	GLU	-1	-0.836	-0.941	24.542	0.104	0.104	0.000	0.000	0.000	0.000
21	A	40	HIS	0	-0.057	-0.032	25.634	0.011	0.011	0.000	0.000	0.000	0.000
22	A	41	THR	0	-0.012	-0.002	21.665	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	42	TRP	0	0.049	0.023	16.429	0.014	0.014	0.000	0.000	0.000	0.000
24	A	43	LYS	1	0.944	0.965	21.719	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	44	MET	0	-0.023	-0.012	24.025	0.006	0.006	0.000	0.000	0.000	0.000
26	A	45	LEU	0	0.028	0.031	16.195	0.003	0.003	0.000	0.000	0.000	0.000
27	A	46	LEU	0	0.028	0.012	18.494	0.013	0.013	0.000	0.000	0.000	0.000
28	A	47	SER	0	-0.070	-0.039	20.445	0.007	0.007	0.000	0.000	0.000	0.000
29	A	48	VAL	0	-0.020	-0.003	19.757	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	49	CYS	0	-0.004	-0.003	16.622	0.007	0.007	0.000	0.000	0.000	0.000
31	A	50	ARG	1	0.952	0.989	18.560	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	51	SER	0	-0.042	-0.027	21.038	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	52	TRP	0	-0.016	-0.034	14.747	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	53	ALA	0	0.050	0.019	16.750	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	54	ALA	0	-0.032	-0.008	18.131	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	55	TRP	0	0.017	0.002	20.333	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	56	CYS	0	0.003	0.012	16.978	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	57	LYS	1	0.946	0.985	18.748	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	58	LEU	0	-0.099	-0.055	19.558	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	59	ASN	0	-0.026	-0.010	21.950	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	60	ASN	0	-0.036	-0.006	18.588	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	61	ARG	1	0.811	0.899	17.162	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	62	LYS	1	1.002	0.995	10.773	0.118	0.118	0.000	0.000	0.000	0.000
44	A	63	TRP	0	0.029	-0.004	11.960	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	64	PHE	0	-0.032	0.005	6.454	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	65	PRO	0	0.015	-0.011	6.868	0.106	0.106	0.000	0.000	0.000	0.000
47	A	66	ALA	0	-0.005	-0.004	9.582	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	67	GLU	-1	-0.886	-0.942	13.366	-0.107	-0.107	0.000	0.000	0.000	0.000
49	A	68	PRO	0	-0.023	-0.034	15.379	0.019	0.019	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.902	-0.954	18.590	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	70	ASP	-1	-0.734	-0.849	17.374	0.008	0.008	0.000	0.000	0.000	0.000
52	A	71	VAL	0	-0.065	-0.035	17.313	0.014	0.014	0.000	0.000	0.000	0.000
53	A	72	ARG	1	0.933	0.955	20.131	0.029	0.029	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.808	-0.901	23.242	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	74	TYR	0	-0.025	0.000	21.871	0.010	0.010	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.053	-0.048	23.120	0.002	0.002	0.000	0.000	0.000	0.000
57	A	76	LEU	0	0.027	0.009	25.633	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	77	TYR	0	-0.003	0.015	25.714	0.000	0.000	0.000	0.000	0.000	0.000
59	A	78	LEU	0	-0.081	-0.046	24.739	0.001	0.001	0.000	0.000	0.000	0.000
60	A	79	GLN	0	-0.036	-0.042	28.748	0.000	0.000	0.000	0.000	0.000	0.000
61	A	80	ALA	0	0.017	0.018	31.668	0.000	0.000	0.000	0.000	0.000	0.000
62	A	81	ARG	1	0.910	0.965	29.515	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	82	GLY	0	0.033	0.023	33.260	0.001	0.001	0.000	0.000	0.000	0.000
64	A	83	LEU	0	-0.122	-0.055	28.903	0.002	0.002	0.000	0.000	0.000	0.000
65	A	84	ALA	0	0.043	0.026	32.803	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	85	VAL	0	0.078	0.024	31.609	0.002	0.002	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.904	0.940	30.213	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	87	THR	0	-0.010	-0.007	28.763	0.001	0.001	0.000	0.000	0.000	0.000
69	A	88	ILE	0	0.060	0.036	26.847	0.006	0.006	0.000	0.000	0.000	0.000
70	A	89	GLN	0	-0.001	-0.020	25.507	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	90	GLN	0	-0.030	-0.007	24.423	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	91	HIS	0	0.054	0.031	22.699	0.010	0.010	0.000	0.000	0.000	0.000
73	A	92	LEU	0	0.046	0.038	20.147	0.010	0.010	0.000	0.000	0.000	0.000
74	A	93	GLY	0	-0.016	-0.015	19.876	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	94	GLN	0	-0.029	-0.028	19.675	0.005	0.005	0.000	0.000	0.000	0.000
76	A	95	LEU	0	0.043	0.025	16.380	0.016	0.016	0.000	0.000	0.000	0.000
77	A	96	ASN	0	0.023	0.003	15.229	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	97	MET	0	-0.043	-0.011	15.501	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	98	LEU	0	0.054	0.025	11.777	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	99	HIS	0	0.029	0.021	10.614	0.063	0.063	0.000	0.000	0.000	0.000
81	A	100	ARG	1	0.981	0.990	10.939	0.037	0.037	0.000	0.000	0.000	0.000
82	A	101	ARG	1	0.892	0.932	12.477	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	102	SER	0	0.017	0.006	7.457	0.059	0.059	0.000	0.000	0.000	0.000
84	A	103	GLY	0	0.006	0.022	7.312	-0.186	-0.186	0.000	0.000	0.000	0.000
85	A	104	LEU	0	-0.031	-0.004	5.584	-0.157	-0.157	0.000	0.000	0.000	0.000
86	A	105	PRO	0	0.041	0.007	9.384	0.069	0.069	0.000	0.000	0.000	0.000
87	A	106	ARG	1	0.839	0.928	12.780	0.156	0.156	0.000	0.000	0.000	0.000
88	A	107	PRO	0	0.088	0.039	14.529	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	108	SER	0	-0.051	-0.042	17.315	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	109	ASP	-1	-0.858	-0.912	17.847	-0.125	-0.125	0.000	0.000	0.000	0.000
91	A	110	SER	0	-0.010	0.014	18.576	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	111	ASN	0	0.057	0.002	20.366	0.015	0.015	0.000	0.000	0.000	0.000
93	A	112	ALA	0	0.076	0.038	22.434	0.009	0.009	0.000	0.000	0.000	0.000
94	A	113	VAL	0	0.025	0.007	20.214	0.010	0.010	0.000	0.000	0.000	0.000
95	A	114	SER	0	-0.007	0.001	23.478	0.011	0.011	0.000	0.000	0.000	0.000
96	A	115	LEU	0	0.002	-0.008	25.647	0.007	0.007	0.000	0.000	0.000	0.000
97	A	116	VAL	0	-0.015	0.009	25.556	0.004	0.004	0.000	0.000	0.000	0.000
98	A	117	MET	0	-0.002	0.017	25.733	0.007	0.007	0.000	0.000	0.000	0.000
99	A	118	ARG	1	0.910	0.953	28.564	0.040	0.040	0.000	0.000	0.000	0.000
100	A	119	ARG	1	0.946	0.985	31.359	0.016	0.016	0.000	0.000	0.000	0.000
101	A	120	ILE	0	0.029	0.023	28.576	0.002	0.002	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.885	0.937	31.123	0.020	0.020	0.000	0.000	0.000	0.000
103	A	122	LYS	1	0.972	0.981	33.934	0.021	0.021	0.000	0.000	0.000	0.000
104	A	123	GLU	-1	-0.822	-0.894	35.124	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	124	ASN	0	-0.011	-0.024	34.402	0.000	0.000	0.000	0.000	0.000	0.000
106	A	125	VAL	0	-0.084	-0.043	37.537	0.001	0.001	0.000	0.000	0.000	0.000
107	A	126	ASP	-1	-0.902	-0.946	39.773	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	127	ALA	0	-0.047	-0.009	40.361	0.001	0.001	0.000	0.000	0.000	0.000
109	A	128	GLY	0	0.026	0.025	42.122	0.001	0.001	0.000	0.000	0.000	0.000
110	A	129	GLU	-1	-0.831	-0.904	36.131	0.009	0.009	0.000	0.000	0.000	0.000
111	A	130	ARG	1	0.936	0.964	40.575	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	131	ALA	0	-0.028	-0.018	38.469	0.002	0.002	0.000	0.000	0.000	0.000
113	A	132	LYS	1	0.924	0.965	39.689	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	133	GLN	0	-0.006	-0.016	40.461	0.000	0.000	0.000	0.000	0.000	0.000
115	A	134	ALA	0	-0.031	-0.025	42.609	0.000	0.000	0.000	0.000	0.000	0.000
116	A	135	LEU	0	0.045	0.038	44.371	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	136	ALA	0	0.031	0.008	48.028	0.001	0.001	0.000	0.000	0.000	0.000
118	A	137	PHE	0	0.011	0.013	50.110	0.000	0.000	0.000	0.000	0.000	0.000
119	A	138	GLU	-1	-0.754	-0.888	51.758	0.006	0.006	0.000	0.000	0.000	0.000
120	A	139	ARG	1	0.917	0.966	54.539	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	140	THR	0	0.078	0.033	57.654	0.000	0.000	0.000	0.000	0.000	0.000
122	A	141	ASP	-1	-0.834	-0.902	55.081	0.009	0.009	0.000	0.000	0.000	0.000
123	A	142	PHE	0	-0.049	-0.033	55.807	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	ASP	-1	-0.876	-0.951	57.401	0.007	0.007	0.000	0.000	0.000	0.000
125	A	144	GLN	0	-0.003	0.000	59.879	0.000	0.000	0.000	0.000	0.000	0.000
126	A	145	VAL	0	-0.005	-0.018	55.990	0.000	0.000	0.000	0.000	0.000	0.000
127	A	146	ARG	1	0.882	0.940	59.305	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	147	SER	0	0.031	0.019	61.194	0.000	0.000	0.000	0.000	0.000	0.000
129	A	148	LEU	0	-0.020	-0.002	60.703	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	MET	0	-0.041	-0.028	58.638	0.000	0.000	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.987	-0.983	62.160	0.010	0.010	0.000	0.000	0.000	0.000
132	A	151	ASN	0	0.001	-0.004	64.081	0.000	0.000	0.000	0.000	0.000	0.000
133	A	152	SER	0	-0.073	-0.045	61.316	0.000	0.000	0.000	0.000	0.000	0.000
134	A	153	ASP	-1	-0.859	-0.938	63.444	0.012	0.012	0.000	0.000	0.000	0.000
135	A	154	ARG	1	0.870	0.940	57.199	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	155	CYS	0	0.051	0.023	57.112	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	GLN	0	-0.052	-0.044	52.003	0.000	0.000	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.775	-0.861	55.138	0.016	0.016	0.000	0.000	0.000	0.000
139	A	158	ILE	0	0.052	0.048	57.448	0.000	0.000	0.000	0.000	0.000	0.000
140	A	159	ARG	1	0.821	0.927	49.735	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	160	ASN	0	0.003	-0.021	52.278	0.001	0.001	0.000	0.000	0.000	0.000
142	A	161	LEU	0	0.077	0.042	53.225	0.000	0.000	0.000	0.000	0.000	0.000
143	A	162	ALA	0	0.019	0.026	54.233	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	PHE	0	-0.040	-0.031	46.018	0.000	0.000	0.000	0.000	0.000	0.000
145	A	164	LEU	0	-0.031	-0.015	50.474	0.000	0.000	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.035	0.016	52.218	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	ILE	0	0.000	-0.006	48.713	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	ALA	0	-0.021	0.001	47.871	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	168	TYR	0	-0.084	-0.078	48.884	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	169	ASN	0	-0.011	-0.013	51.490	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	170	THR	0	-0.005	-0.002	48.407	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	171	LEU	0	0.022	0.031	46.165	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	LEU	0	0.008	0.033	43.750	0.000	0.000	0.000	0.000	0.000	0.000
154	A	173	ARG	1	0.854	0.908	38.347	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	174	ILE	0	0.043	0.015	39.152	0.001	0.001	0.000	0.000	0.000	0.000
156	A	175	ALA	0	-0.025	-0.025	37.238	0.001	0.001	0.000	0.000	0.000	0.000
157	A	176	GLU	-1	-0.850	-0.922	39.199	0.016	0.016	0.000	0.000	0.000	0.000
158	A	177	ILE	0	0.044	0.027	41.174	0.000	0.000	0.000	0.000	0.000	0.000
159	A	178	ALA	0	-0.038	-0.022	40.820	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	ARG	1	0.877	0.944	36.547	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	180	ILE	0	0.026	0.038	41.933	0.000	0.000	0.000	0.000	0.000	0.000
162	A	181	ARG	1	0.839	0.920	41.025	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	182	VAL	0	0.024	0.008	47.193	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	183	LYS	1	0.908	0.950	44.841	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.910	-0.939	45.853	0.017	0.017	0.000	0.000	0.000	0.000
166	A	185	ILE	0	-0.066	-0.031	49.294	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	186	SER	0	0.018	0.022	52.745	0.000	0.000	0.000	0.000	0.000	0.000
168	A	187	ARG	1	0.796	0.869	55.678	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	188	THR	0	0.016	0.013	57.783	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	ASP	-1	-0.822	-0.920	60.132	0.005	0.005	0.000	0.000	0.000	0.000
171	A	190	GLY	0	-0.065	-0.020	62.843	0.000	0.000	0.000	0.000	0.000	0.000
172	A	191	GLY	0	0.005	-0.005	63.207	0.000	0.000	0.000	0.000	0.000	0.000
173	A	192	ARG	1	0.886	0.949	58.785	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	193	MET	0	0.019	0.012	55.521	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	LEU	0	0.006	0.008	52.320	0.000	0.000	0.000	0.000	0.000	0.000
176	A	195	ILE	0	-0.030	-0.020	47.969	0.001	0.001	0.000	0.000	0.000	0.000
177	A	196	HIS	0	0.050	0.027	45.075	0.000	0.000	0.000	0.000	0.000	0.000
178	A	197	ILE	0	-0.044	-0.028	42.096	0.002	0.002	0.000	0.000	0.000	0.000
179	A	198	GLY	0	0.067	0.043	42.913	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.898	0.933	32.589	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	200	THR	0	0.013	-0.001	38.216	0.001	0.001	0.000	0.000	0.000	0.000
182	A	201	ALA	0	-0.058	-0.029	36.500	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	THR	0	-0.031	-0.019	33.780	0.002	0.002	0.000	0.000	0.000	0.000
184	A	203	LEU	0	0.043	0.030	33.663	0.001	0.001	0.000	0.000	0.000	0.000
185	A	204	VAL	0	0.040	0.025	36.130	0.000	0.000	0.000	0.000	0.000	0.000
186	A	205	SER	0	-0.045	-0.035	38.693	0.000	0.000	0.000	0.000	0.000	0.000
187	A	206	THR	0	0.024	0.004	39.486	0.000	0.000	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.028	0.011	42.246	0.000	0.000	0.000	0.000	0.000	0.000
189	A	208	GLY	0	0.003	0.022	44.134	0.000	0.000	0.000	0.000	0.000	0.000
190	A	209	VAL	0	0.014	0.001	44.304	0.001	0.001	0.000	0.000	0.000	0.000
191	A	210	GLU	-1	-0.913	-0.954	46.082	0.007	0.007	0.000	0.000	0.000	0.000
192	A	211	LYS	1	0.851	0.930	46.086	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	212	ALA	0	0.035	0.035	50.405	0.001	0.001	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.014	-0.010	52.450	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	SER	0	0.026	0.005	55.772	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	215	LEU	0	0.049	0.022	59.082	0.001	0.001	0.000	0.000	0.000	0.000
197	A	216	GLY	0	-0.017	-0.005	61.919	0.000	0.000	0.000	0.000	0.000	0.000
198	A	217	VAL	0	0.018	0.003	54.863	0.001	0.001	0.000	0.000	0.000	0.000
199	A	218	THR	0	0.008	-0.015	57.748	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	LYS	1	1.007	1.005	59.012	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	220	LEU	0	-0.027	-0.005	57.716	0.000	0.000	0.000	0.000	0.000	0.000
202	A	221	VAL	0	0.016	0.000	54.391	0.001	0.001	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.820	-0.904	56.794	0.011	0.011	0.000	0.000	0.000	0.000
204	A	223	ARG	1	0.922	0.977	59.755	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	224	TRP	0	0.013	-0.032	52.045	0.001	0.001	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.026	-0.003	55.330	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	SER	0	-0.048	-0.018	57.403	0.000	0.000	0.000	0.000	0.000	0.000
208	A	227	VAL	0	0.007	0.009	58.442	0.000	0.000	0.000	0.000	0.000	0.000
209	A	228	SER	0	-0.095	-0.066	54.659	0.001	0.001	0.000	0.000	0.000	0.000
210	A	229	GLY	0	0.091	0.048	56.353	0.001	0.001	0.000	0.000	0.000	0.000
211	A	230	VAL	0	-0.039	-0.029	51.849	0.001	0.001	0.000	0.000	0.000	0.000
212	A	231	ALA	0	-0.029	-0.024	53.219	0.001	0.001	0.000	0.000	0.000	0.000
213	A	232	ASP	-1	-0.887	-0.924	55.458	0.017	0.017	0.000	0.000	0.000	0.000
214	A	233	ASP	-1	-0.841	-0.918	50.570	0.022	0.022	0.000	0.000	0.000	0.000
215	A	234	PRO	0	0.037	0.018	51.525	0.000	0.000	0.000	0.000	0.000	0.000
216	A	235	ASN	0	-0.053	-0.036	46.722	0.000	0.000	0.000	0.000	0.000	0.000
217	A	236	ASN	0	-0.009	-0.008	46.690	0.003	0.003	0.000	0.000	0.000	0.000
218	A	237	TYR	0	-0.068	-0.037	40.256	0.000	0.000	0.000	0.000	0.000	0.000
219	A	238	LEU	0	0.011	0.012	46.969	0.000	0.000	0.000	0.000	0.000	0.000
220	A	239	PHE	0	0.006	0.012	47.232	0.000	0.000	0.000	0.000	0.000	0.000
221	A	240	CYS	0	0.016	0.032	47.189	0.001	0.001	0.000	0.000	0.000	0.000
222	A	241	ARG	1	0.960	0.968	45.328	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	242	VAL	0	0.063	0.030	49.002	0.000	0.000	0.000	0.000	0.000	0.000
224	A	243	ARG	1	0.909	0.955	47.980	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	244	LYS	1	1.009	0.979	53.377	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	245	ASN	0	0.003	0.007	55.931	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	GLY	0	0.028	0.023	57.515	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	247	VAL	0	0.045	0.037	55.959	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	248	ALA	0	-0.004	-0.016	53.738	0.001	0.001	0.000	0.000	0.000	0.000
230	A	249	ALA	0	-0.033	-0.017	50.239	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	PRO	0	0.017	-0.001	49.616	0.002	0.002	0.000	0.000	0.000	0.000
232	A	251	SER	0	0.045	0.030	45.382	0.001	0.001	0.000	0.000	0.000	0.000
233	A	252	ALA	0	0.127	0.079	45.836	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	253	THR	0	-0.051	-0.021	41.391	0.000	0.000	0.000	0.000	0.000	0.000
235	A	254	SER	0	-0.050	-0.025	40.565	0.003	0.003	0.000	0.000	0.000	0.000
236	A	255	GLN	0	0.032	0.025	38.326	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	256	LEU	0	-0.017	-0.005	42.079	0.002	0.002	0.000	0.000	0.000	0.000
238	A	257	SER	0	-0.008	-0.012	39.373	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	THR	0	0.082	0.015	37.841	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	259	ARG	1	0.947	0.992	38.866	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	260	ALA	0	-0.001	-0.011	40.755	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	261	LEU	0	-0.002	0.005	42.788	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	GLU	-1	-0.918	-0.966	39.608	0.030	0.030	0.000	0.000	0.000	0.000
244	A	263	GLY	0	-0.017	-0.001	44.156	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	264	ILE	0	-0.022	0.005	46.418	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	265	PHE	0	0.023	0.010	46.257	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	266	GLU	-1	-0.935	-0.970	45.634	0.023	0.023	0.000	0.000	0.000	0.000
248	A	267	ALA	0	-0.060	-0.049	48.797	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	268	THR	0	-0.001	-0.008	51.649	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	269	HIS	0	0.038	0.014	51.512	0.000	0.000	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.919	0.972	49.520	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	271	LEU	0	-0.065	-0.015	54.267	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	ILE	0	0.009	0.000	56.878	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	TYR	0	-0.016	-0.012	55.412	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	GLY	0	0.051	0.049	56.827	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	ALA	0	-0.085	-0.062	53.178	0.001	0.001	0.000	0.000	0.000	0.000
257	A	276	LYS	1	0.927	0.965	44.898	-0.023	-0.023	0.000	0.000	0.000	0.000
258	A	277	ASP	-1	-0.835	-0.916	49.569	0.014	0.014	0.000	0.000	0.000	0.000
259	A	278	ASP	-1	-0.997	-0.988	48.187	0.019	0.019	0.000	0.000	0.000	0.000
260	A	279	SER	0	0.046	0.016	47.066	0.001	0.001	0.000	0.000	0.000	0.000
261	A	280	GLY	0	0.031	0.017	43.149	0.001	0.001	0.000	0.000	0.000	0.000
262	A	281	GLN	0	-0.050	-0.026	42.073	0.001	0.001	0.000	0.000	0.000	0.000
263	A	282	ARG	1	0.913	0.945	34.766	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	283	TYR	0	-0.078	-0.049	39.707	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	284	LEU	0	0.059	0.044	45.008	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	285	ALA	0	0.048	0.043	47.337	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	286	TRP	0	-0.076	-0.033	47.190	0.001	0.001	0.000	0.000	0.000	0.000
268	A	287	SER	0	-0.035	-0.038	42.869	0.002	0.002	0.000	0.000	0.000	0.000
269	A	288	GLY	0	0.038	-0.001	42.273	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	289	HIS	0	-0.021	-0.022	38.941	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	290	SER	0	0.001	0.011	43.389	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	291	ALA	0	0.088	0.058	46.926	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	292	ARG	1	0.786	0.887	41.390	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	293	VAL	0	-0.045	-0.018	44.834	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	294	GLY	0	0.007	-0.005	47.276	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	295	ALA	0	0.057	0.017	49.949	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	296	ALA	0	-0.037	-0.022	48.006	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	297	ARG	1	0.834	0.892	50.151	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	298	ASP	-1	-0.726	-0.821	52.580	0.005	0.005	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.062	-0.020	50.004	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	ALA	0	0.025	0.008	52.801	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	301	ARG	1	0.820	0.897	54.793	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	302	ALA	0	-0.055	-0.015	57.850	0.000	0.000	0.000	0.000	0.000	0.000
284	A	303	GLY	0	0.023	0.022	58.267	0.000	0.000	0.000	0.000	0.000	0.000
285	A	304	VAL	0	-0.038	-0.010	53.848	0.000	0.000	0.000	0.000	0.000	0.000
286	A	305	SER	0	-0.001	-0.013	54.055	0.000	0.000	0.000	0.000	0.000	0.000
287	A	306	ILE	0	0.075	0.009	47.956	0.000	0.000	0.000	0.000	0.000	0.000
288	A	307	PRO	0	0.016	-0.018	48.314	0.001	0.001	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.834	-0.891	48.753	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	309	ILE	0	0.008	0.009	48.309	0.001	0.001	0.000	0.000	0.000	0.000
291	A	310	MET	0	-0.094	-0.049	44.999	0.001	0.001	0.000	0.000	0.000	0.000
292	A	311	GLN	0	0.052	0.041	45.174	0.001	0.001	0.000	0.000	0.000	0.000
293	A	312	ALA	0	0.035	0.024	46.595	0.001	0.001	0.000	0.000	0.000	0.000
294	A	313	GLY	0	-0.026	-0.025	45.272	0.001	0.001	0.000	0.000	0.000	0.000
295	A	314	GLY	0	-0.014	-0.011	42.438	0.002	0.002	0.000	0.000	0.000	0.000
296	A	315	TRP	0	-0.132	-0.049	40.663	0.000	0.000	0.000	0.000	0.000	0.000
297	A	316	THR	0	0.036	0.008	37.218	0.000	0.000	0.000	0.000	0.000	0.000
298	A	317	ASN	0	-0.014	-0.012	36.331	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	318	VAL	0	0.143	0.052	39.716	0.002	0.002	0.000	0.000	0.000	0.000
300	A	319	ASN	0	0.022	0.002	39.999	0.001	0.001	0.000	0.000	0.000	0.000
301	A	320	ILE	0	-0.104	-0.035	37.366	0.001	0.001	0.000	0.000	0.000	0.000
302	A	321	VAL	0	0.053	0.022	41.406	0.001	0.001	0.000	0.000	0.000	0.000
303	A	322	MET	0	0.060	0.028	44.990	0.001	0.001	0.000	0.000	0.000	0.000
304	A	323	ASN	0	-0.044	-0.033	41.110	0.000	0.000	0.000	0.000	0.000	0.000
305	A	324	TYR	0	-0.081	-0.044	41.373	0.001	0.001	0.000	0.000	0.000	0.000
306	A	325	ILE	0	0.042	0.024	47.102	0.001	0.001	0.000	0.000	0.000	0.000
307	A	326	ARG	1	0.942	0.989	44.163	0.002	0.002	0.000	0.000	0.000	0.000
308	A	327	ASN	0	-0.035	0.004	50.323	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	LEU	0	0.008	0.015	52.917	0.001	0.001	0.000	0.000	0.000	0.000
310	A	329	ASP	-1	-0.809	-0.911	55.507	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	330	SER	0	-0.036	-0.003	56.449	0.000	0.000	0.000	0.000	0.000	0.000
312	A	331	GLU	-1	-0.964	-0.998	52.417	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	332	THR	0	-0.047	-0.019	53.924	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	333	GLY	0	-0.002	0.006	55.649	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	334	ALA	0	-0.034	-0.038	56.210	0.000	0.000	0.000	0.000	0.000	0.000
316	A	335	MET	0	0.019	0.002	57.441	0.000	0.000	0.000	0.000	0.000	0.000
317	A	336	VAL	0	0.050	0.034	58.447	0.000	0.000	0.000	0.000	0.000	0.000
318	A	337	ARG	1	0.986	0.992	58.468	0.006	0.006	0.000	0.000	0.000	0.000
319	A	338	LEU	0	-0.029	-0.022	61.755	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	LEU	0	-0.070	-0.032	62.010	0.000	0.000	0.000	0.000	0.000	0.000
321	A	340	GLU	-1	-0.994	-0.984	64.421	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	341	ASP	-1	-0.997	-0.976	67.120	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:SER)