FMO DATABASE

FMODB ID: 8274Y

Calculation Name: 2DB0-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: 2DB0

Chain ID: A

ChEMBL ID:
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UniProt ID: O58277

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptAll
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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3003218.928753
FMO2-HF: Nuclear repulsion	2908192.34633
FMO2-HF: Total energy	-95026.582423
FMO2-MP2: Total energy	-95302.946401

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:9:ASP)

Summations of interaction energy for fragment #1(A:9:ASP)

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.
-147.498	-144.871	20.863	-10.871	-12.618	0.156

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.788 / q_NPA : -0.917

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	11	ARG	1	0.820	0.880	1.979	-65.714	-65.624	10.397	-4.523	-5.964	0.054
4	A	12	GLU	-1	-0.798	-0.907	2.627	21.481	23.460	0.408	-0.380	-2.006	0.018
5	A	13	ALA	0	-0.019	0.013	4.250	-8.965	-8.714	-0.001	-0.093	-0.158	0.000
6	A	14	LEU	0	-0.009	-0.007	5.882	-5.765	-5.765	0.000	0.000	0.000	0.000
7	A	15	ALA	0	-0.020	-0.006	6.928	-4.714	-4.714	0.000	0.000	0.000	0.000
8	A	16	ASN	0	-0.040	-0.028	7.550	-6.093	-6.093	0.000	0.000	0.000	0.000
9	A	17	GLY	0	-0.022	0.002	10.367	-2.242	-2.242	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.871	-0.926	7.778	25.194	25.194	0.000	0.000	0.000	0.000
11	A	19	HIS	0	-0.066	-0.060	6.257	1.524	1.524	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.015	0.010	9.641	0.405	0.405	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.912	-0.945	11.741	17.627	17.627	0.000	0.000	0.000	0.000
14	A	22	LYS	1	0.942	0.968	8.460	-28.855	-28.855	0.000	0.000	0.000	0.000
15	A	23	ILE	0	0.008	-0.005	6.588	0.584	0.584	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.007	0.005	9.636	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.004	-0.008	13.306	-0.749	-0.749	0.000	0.000	0.000	0.000
18	A	26	MET	0	-0.022	-0.011	6.255	-0.306	-0.306	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.022	0.006	11.166	-0.839	-0.839	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.851	0.931	12.604	-17.031	-17.031	0.000	0.000	0.000	0.000
21	A	29	TYR	0	-0.044	-0.023	14.905	-1.571	-1.571	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.822	-0.874	11.779	25.135	25.135	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.700	-0.838	12.851	20.400	20.400	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.074	-0.055	11.159	1.312	1.312	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.006	-0.004	7.774	3.261	3.261	0.000	0.000	0.000	0.000
26	A	34	LEU	0	-0.016	-0.010	9.327	1.856	1.856	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.854	0.927	11.820	-19.887	-19.887	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.877	0.942	1.844	-116.101	-115.864	10.060	-5.874	-4.422	0.084
29	A	37	LEU	0	-0.026	-0.015	7.848	3.000	3.000	0.000	0.000	0.000	0.000
30	A	38	ILE	0	-0.008	-0.009	9.716	-1.283	-1.283	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.870	-0.951	10.372	23.549	23.549	0.000	0.000	0.000	0.000
32	A	40	LEU	0	-0.055	-0.019	5.041	1.944	2.014	-0.001	-0.001	-0.068	0.000
33	A	41	LEU	0	-0.061	-0.026	9.535	-1.319	-1.319	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.800	-0.886	12.611	18.327	18.327	0.000	0.000	0.000	0.000
35	A	43	ASP	-1	-0.779	-0.852	7.987	34.760	34.760	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.836	-0.906	11.334	18.413	18.413	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.065	-0.032	9.938	-1.697	-1.697	0.000	0.000	0.000	0.000
38	A	46	TRP	0	0.061	0.009	11.725	1.369	1.369	0.000	0.000	0.000	0.000
39	A	47	THR	0	-0.026	-0.016	11.470	-0.278	-0.278	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.010	0.015	7.389	0.063	0.063	0.000	0.000	0.000	0.000
41	A	49	VAL	0	0.009	0.017	9.802	-0.217	-0.217	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.851	0.906	12.704	-20.220	-20.220	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.015	-0.010	11.208	-2.922	-2.922	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.023	0.023	10.569	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.004	-0.003	12.309	-1.375	-1.375	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.046	-0.055	15.799	-0.536	-0.536	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.017	0.011	11.220	-1.063	-1.063	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.041	0.014	13.044	-1.292	-1.292	0.000	0.000	0.000	0.000
49	A	57	MET	0	-0.003	0.003	16.276	-1.180	-1.180	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.006	0.000	18.465	-1.244	-1.244	0.000	0.000	0.000	0.000
51	A	59	ILE	0	-0.026	-0.010	14.621	-0.621	-0.621	0.000	0.000	0.000	0.000
52	A	60	ALA	0	0.041	0.019	19.206	-0.769	-0.769	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.795	0.903	21.747	-13.981	-13.981	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.095	-0.044	22.188	-0.409	-0.409	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.738	0.807	17.884	-16.765	-16.765	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.752	-0.873	23.074	11.825	11.825	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.838	-0.900	21.357	15.060	15.060	0.000	0.000	0.000	0.000
58	A	66	LEU	0	0.001	0.001	17.998	0.274	0.274	0.000	0.000	0.000	0.000
59	A	67	TYR	0	-0.031	-0.041	21.311	0.408	0.408	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.825	-0.901	23.801	11.604	11.604	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.022	-0.021	20.498	-0.069	-0.069	0.000	0.000	0.000	0.000
62	A	70	MET	0	0.018	0.023	16.478	0.334	0.334	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.014	0.001	20.875	0.103	0.103	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.894	0.939	23.777	-12.251	-12.251	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.825	0.902	16.342	-19.186	-19.186	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.029	-0.002	19.991	0.096	0.096	0.000	0.000	0.000	0.000
67	A	75	PHE	0	-0.009	-0.008	21.893	-0.259	-0.259	0.000	0.000	0.000	0.000
68	A	76	SER	0	-0.025	-0.009	21.377	-0.462	-0.462	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.029	-0.011	16.781	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.029	-0.013	20.563	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.758	0.870	23.847	-11.668	-11.668	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.824	0.906	14.970	-20.679	-20.679	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.028	-0.031	20.279	0.666	0.666	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.772	-0.862	20.941	11.986	11.986	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.018	0.007	18.994	-0.290	-0.290	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.067	0.022	21.058	0.351	0.351	0.000	0.000	0.000	0.000
77	A	85	PRO	0	-0.001	-0.008	19.132	-0.173	-0.173	0.000	0.000	0.000	0.000
78	A	86	LEU	0	0.016	0.019	16.423	0.230	0.230	0.000	0.000	0.000	0.000
79	A	87	THR	0	0.014	0.020	19.325	0.127	0.127	0.000	0.000	0.000	0.000
80	A	88	GLN	0	0.028	0.019	22.935	0.112	0.112	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.811	-0.862	17.935	16.641	16.641	0.000	0.000	0.000	0.000
82	A	90	ILE	0	0.020	0.004	19.762	-0.137	-0.137	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.003	0.007	22.145	-0.381	-0.381	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.856	0.909	21.749	-14.798	-14.798	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.006	0.005	21.626	-0.284	-0.284	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.028	0.003	23.767	-0.329	-0.329	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.046	0.023	27.032	-0.421	-0.421	0.000	0.000	0.000	0.000
88	A	96	GLN	0	-0.112	-0.075	23.110	-0.238	-0.238	0.000	0.000	0.000	0.000
89	A	97	MET	0	0.009	0.004	23.453	-0.499	-0.499	0.000	0.000	0.000	0.000
90	A	98	ALA	0	0.010	0.009	28.254	-0.372	-0.372	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.878	0.950	29.843	-11.202	-11.202	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.746	-0.829	26.204	12.527	12.527	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.770	0.884	27.626	-11.248	-11.248	0.000	0.000	0.000	0.000
94	A	102	PRO	0	0.044	0.018	30.883	0.002	0.002	0.000	0.000	0.000	0.000
95	A	103	GLU	-1	-0.834	-0.933	33.922	8.771	8.771	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.009	0.026	26.991	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.007	-0.003	29.670	0.105	0.105	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.796	0.883	31.886	-8.303	-8.303	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.029	-0.026	33.793	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	108	MET	0	-0.006	-0.006	28.367	-0.083	-0.083	0.000	0.000	0.000	0.000
101	A	109	ILE	0	0.009	0.001	30.834	0.091	0.091	0.000	0.000	0.000	0.000
102	A	110	PRO	0	0.007	-0.010	33.173	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	111	VAL	0	0.012	0.012	31.789	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	112	LEU	0	-0.045	-0.006	28.527	0.124	0.124	0.000	0.000	0.000	0.000
105	A	113	PHE	0	0.009	-0.020	31.588	0.055	0.055	0.000	0.000	0.000	0.000
106	A	114	ALA	0	-0.018	0.013	34.782	-0.177	-0.177	0.000	0.000	0.000	0.000
107	A	115	ASN	0	-0.029	-0.011	31.871	-0.310	-0.310	0.000	0.000	0.000	0.000
108	A	116	TYR	0	-0.027	-0.010	25.309	0.096	0.096	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.974	0.978	31.202	-10.181	-10.181	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.016	0.015	31.206	0.320	0.320	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.028	0.006	33.153	-0.308	-0.308	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.816	-0.875	30.659	10.516	10.516	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.875	-0.942	33.001	8.979	8.979	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.841	0.902	26.398	-11.826	-11.826	0.000	0.000	0.000	0.000
115	A	123	THR	0	-0.017	-0.027	28.440	0.376	0.376	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.849	0.926	29.627	-8.641	-8.641	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.027	0.035	29.615	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	126	ASN	0	-0.028	-0.024	24.767	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.002	-0.016	28.144	0.160	0.160	0.000	0.000	0.000	0.000
120	A	128	SER	0	0.020	0.000	30.230	-0.204	-0.204	0.000	0.000	0.000	0.000
121	A	129	TYR	0	-0.022	-0.010	28.382	-0.145	-0.145	0.000	0.000	0.000	0.000
122	A	130	ALA	0	-0.017	-0.009	27.550	0.023	0.023	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.003	-0.002	29.124	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.699	-0.830	32.832	8.639	8.639	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.854	-0.918	28.216	10.547	10.547	0.000	0.000	0.000	0.000
126	A	134	ILE	0	-0.045	-0.021	30.872	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.031	-0.031	32.997	-0.223	-0.223	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.805	0.898	31.986	-10.292	-10.292	0.000	0.000	0.000	0.000
129	A	137	ALA	0	-0.081	-0.024	31.846	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	138	ASN	0	-0.018	-0.031	33.961	-0.345	-0.345	0.000	0.000	0.000	0.000
131	A	139	PRO	0	0.082	0.044	36.687	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	140	MET	0	-0.015	0.006	39.937	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	141	LEU	0	-0.016	0.003	34.124	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	142	MET	0	0.000	0.022	36.587	0.033	0.033	0.000	0.000	0.000	0.000
135	A	143	ALA	0	0.020	0.006	38.617	-0.104	-0.104	0.000	0.000	0.000	0.000
136	A	144	SER	0	-0.031	-0.020	40.818	-0.172	-0.172	0.000	0.000	0.000	0.000
137	A	145	ILE	0	0.025	0.016	35.212	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	146	VAL	0	0.007	-0.001	39.528	-0.070	-0.070	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.930	0.975	41.774	-6.874	-6.874	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.783	-0.864	40.303	7.903	7.903	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.029	0.004	36.405	-0.154	-0.154	0.000	0.000	0.000	0.000
142	A	150	MET	0	-0.023	-0.011	42.547	-0.237	-0.237	0.000	0.000	0.000	0.000
143	A	151	SER	0	-0.053	-0.030	45.778	-0.284	-0.284	0.000	0.000	0.000	0.000
144	A	152	MET	0	-0.011	0.004	39.766	-0.130	-0.130	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.003	0.011	45.838	-0.086	-0.086	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.017	-0.006	47.930	-0.109	-0.109	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.068	-0.045	47.297	-0.196	-0.196	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.976	0.971	49.689	-6.400	-6.400	0.000	0.000	0.000	0.000
149	A	157	ASN	0	-0.053	-0.034	44.265	-0.149	-0.149	0.000	0.000	0.000	0.000
150	A	158	ARG	1	0.868	0.914	43.622	-7.265	-7.265	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.760	-0.858	41.503	7.697	7.697	0.000	0.000	0.000	0.000
152	A	160	ASP	-1	-0.793	-0.844	42.136	7.549	7.549	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.842	0.922	43.298	-6.452	-6.452	0.000	0.000	0.000	0.000
154	A	162	LEU	0	0.031	0.012	41.900	0.042	0.042	0.000	0.000	0.000	0.000
155	A	163	THR	0	-0.038	-0.021	38.038	0.241	0.241	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.009	-0.018	39.465	0.162	0.162	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.044	-0.017	41.722	0.030	0.030	0.000	0.000	0.000	0.000
158	A	166	ASN	0	0.021	0.001	36.954	0.051	0.051	0.000	0.000	0.000	0.000
159	A	167	PHE	0	-0.003	0.000	36.570	0.137	0.137	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.012	-0.020	38.351	0.017	0.017	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.886	-0.946	38.663	8.271	8.271	0.000	0.000	0.000	0.000
162	A	170	ALA	0	-0.026	0.001	34.616	0.195	0.195	0.000	0.000	0.000	0.000
163	A	171	MET	0	-0.061	-0.014	36.109	0.081	0.081	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.072	0.032	37.795	0.022	0.022	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.883	-0.935	38.221	8.251	8.251	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.114	-0.076	37.308	-0.220	-0.220	0.000	0.000	0.000	0.000
167	A	175	SER	0	0.011	-0.041	37.899	-0.060	-0.060	0.000	0.000	0.000	0.000
168	A	176	PHE	0	-0.008	0.008	40.292	-0.201	-0.201	0.000	0.000	0.000	0.000
169	A	177	LYN	0	-0.020	-0.019	42.319	-0.248	-0.248	0.000	0.000	0.000	0.000
170	A	178	TYR	0	0.015	0.010	39.983	-0.226	-0.226	0.000	0.000	0.000	0.000
171	A	179	VAL	0	0.032	0.006	43.571	-0.104	-0.104	0.000	0.000	0.000	0.000
172	A	180	ASN	0	-0.012	0.000	45.703	-0.196	-0.196	0.000	0.000	0.000	0.000
173	A	181	PRO	0	-0.038	-0.023	48.153	-0.157	-0.157	0.000	0.000	0.000	0.000
174	A	182	PHE	0	-0.036	-0.023	47.477	-0.143	-0.143	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.054	0.035	48.551	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.005	0.005	51.176	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.809	0.873	49.166	-6.586	-6.586	0.000	0.000	0.000	0.000
178	A	186	ILE	0	0.028	0.023	46.718	0.015	0.015	0.000	0.000	0.000	0.000
179	A	187	ILE	0	0.002	-0.004	50.211	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	188	ASN	0	-0.037	-0.014	53.324	-0.170	-0.170	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.004	0.003	48.387	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.022	-0.015	52.169	0.022	0.022	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.024	-0.013	54.238	-0.082	-0.082	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.826	-0.889	52.245	6.228	6.228	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.034	0.022	54.747	-0.057	-0.057	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.863	-0.947	49.782	6.567	6.567	0.000	0.000	0.000	0.000
187	A	195	GLU	-1	-0.816	-0.893	51.656	6.147	6.147	0.000	0.000	0.000	0.000
188	A	196	ILE	0	0.000	-0.005	45.786	0.073	0.073	0.000	0.000	0.000	0.000
189	A	197	VAL	0	-0.032	-0.007	47.594	0.129	0.129	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.760	0.853	48.891	-5.865	-5.865	0.000	0.000	0.000	0.000
191	A	199	ALA	0	-0.004	-0.002	48.116	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	200	SER	0	0.054	-0.003	44.101	0.042	0.042	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.038	-0.010	45.714	0.102	0.102	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.011	-0.006	48.335	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.889	-0.926	43.413	7.526	7.526	0.000	0.000	0.000	0.000
196	A	204	ALA	0	0.031	0.016	43.622	0.089	0.089	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.032	-0.024	44.648	0.004	0.004	0.000	0.000	0.000	0.000
198	A	206	VAL	0	-0.015	-0.012	45.290	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	207	HIS	0	0.001	0.005	38.386	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	208	LEU	0	0.013	0.007	43.219	0.015	0.015	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.035	-0.014	45.197	-0.061	-0.061	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.073	-0.052	42.804	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.021	0.008	40.635	0.034	0.034	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.006	-0.009	44.590	-0.196	-0.196	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.746	-0.864	48.316	6.387	6.387	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.884	0.950	51.284	-5.948	-5.948	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.008	-0.008	48.493	-0.128	-0.128	0.000	0.000	0.000	0.000
208	A	216	ARG	1	0.847	0.918	49.207	-6.438	-6.438	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.944	0.971	51.700	-5.715	-5.715	0.000	0.000	0.000	0.000
210	A	218	VAL	0	-0.027	-0.006	54.851	-0.096	-0.096	0.000	0.000	0.000	0.000
211	A	219	VAL	0	0.013	0.004	50.349	-0.082	-0.082	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.018	-0.008	52.782	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.756	0.864	54.925	-5.568	-5.568	0.000	0.000	0.000	0.000
214	A	222	ARG	1	0.960	0.991	55.904	-5.712	-5.712	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.017	-0.011	51.256	0.010	0.010	0.000	0.000	0.000	0.000
216	A	224	GLU	-1	-0.804	-0.890	55.939	5.478	5.478	0.000	0.000	0.000	0.000
217	A	225	GLU	-1	-0.961	-0.991	58.990	5.330	5.330	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.077	-0.014	55.048	-0.058	-0.058	0.000	0.000	0.000	0.000
219	A	227	ASN	0	-0.026	-0.016	58.828	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	228	ASP	-1	-0.749	-0.846	56.270	5.811	5.811	0.000	0.000	0.000	0.000
221	A	229	THR	0	0.024	0.014	58.923	-0.049	-0.049	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.037	-0.034	53.416	0.028	0.028	0.000	0.000	0.000	0.000
223	A	231	SER	0	0.002	-0.011	54.769	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.010	0.012	47.356	0.052	0.052	0.000	0.000	0.000	0.000
225	A	233	VAL	0	0.055	0.029	50.462	0.117	0.117	0.000	0.000	0.000	0.000
226	A	234	ASN	0	-0.051	-0.059	52.408	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.813	0.897	47.168	-6.819	-6.819	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.023	0.004	47.158	0.069	0.069	0.000	0.000	0.000	0.000
229	A	237	VAL	0	0.007	0.008	49.588	0.066	0.066	0.000	0.000	0.000	0.000
230	A	238	LYS	1	0.958	0.985	52.480	-5.722	-5.722	0.000	0.000	0.000	0.000
231	A	239	GLU	-1	-0.838	-0.903	47.722	6.803	6.803	0.000	0.000	0.000	0.000
232	A	240	GLY	0	0.045	0.034	48.193	0.101	0.101	0.000	0.000	0.000	0.000
233	A	241	ILE	0	-0.011	-0.017	49.230	0.032	0.032	0.000	0.000	0.000	0.000
234	A	242	SER	0	-0.098	-0.061	49.305	0.019	0.019	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.985	0.985	40.572	-7.652	-7.652	0.000	0.000	0.000	0.000
236	A	244	LEU	0	0.001	0.007	47.605	0.018	0.018	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.008	-0.013	49.805	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.035	-0.002	47.467	-0.076	-0.076	0.000	0.000	0.000	0.000
239	A	247	LEU	0	-0.017	0.009	45.600	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)