FMO DATABASE

FMODB ID: 14Y8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2996256.089398
FMO2-HF: Nuclear repulsion	2901236.229968
FMO2-HF: Total energy	-95019.85943
FMO2-MP2: Total energy	-95296.573181

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.
-103.987	-95.404	9.158	-8.169	-9.57	0.109

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 : -0.842 / q_NPA : -0.939

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	0.876	0.917	2.352	-69.547	-64.276	2.920	-3.752	-4.439	0.049
4	A	12	GLU	-1	-0.890	-0.941	2.007	14.711	17.135	6.221	-3.977	-4.668	0.057
5	A	13	ALA	0	-0.004	0.020	3.948	-11.961	-11.127	0.018	-0.439	-0.412	0.003
6	A	14	LEU	0	-0.044	-0.042	5.561	-5.812	-5.812	0.000	0.000	0.000	0.000
7	A	15	ALA	0	-0.019	0.005	6.781	-5.274	-5.274	0.000	0.000	0.000	0.000
8	A	16	ASN	0	0.011	0.013	7.005	-6.388	-6.388	0.000	0.000	0.000	0.000
9	A	17	GLY	0	-0.081	-0.036	10.134	-2.223	-2.223	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.872	-0.930	7.666	26.353	26.353	0.000	0.000	0.000	0.000
11	A	19	HIS	0	-0.042	-0.045	5.303	0.844	0.844	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.036	0.023	8.971	0.242	0.242	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.911	-0.955	11.095	16.604	16.604	0.000	0.000	0.000	0.000
14	A	22	LYS	1	0.954	0.968	6.966	-29.973	-29.973	0.000	0.000	0.000	0.000
15	A	23	ILE	0	0.019	-0.008	6.226	-0.257	-0.257	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.009	0.016	9.857	-0.548	-0.548	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.018	-0.002	13.330	-1.212	-1.212	0.000	0.000	0.000	0.000
18	A	26	MET	0	0.003	-0.004	6.515	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.001	0.004	11.703	-0.755	-0.755	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.881	0.941	12.900	-15.740	-15.740	0.000	0.000	0.000	0.000
21	A	29	TYR	0	-0.045	-0.019	15.275	-1.303	-1.303	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.811	-0.860	11.965	21.465	21.465	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.778	-0.883	13.525	18.246	18.246	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.074	-0.084	12.377	0.857	0.857	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.025	-0.020	8.443	2.590	2.590	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.010	0.020	10.816	0.850	0.850	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.893	0.959	13.831	-16.952	-16.952	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.982	0.992	4.892	-52.897	-52.843	-0.001	-0.001	-0.051	0.000
29	A	37	LEU	0	-0.018	-0.023	8.984	1.925	1.925	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.019	0.004	10.872	-0.831	-0.831	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.922	-0.947	11.399	20.871	20.871	0.000	0.000	0.000	0.000
32	A	40	LEU	0	-0.040	-0.028	6.200	1.521	1.521	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.056	-0.031	10.239	-0.717	-0.717	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.851	-0.939	13.228	17.977	17.977	0.000	0.000	0.000	0.000
35	A	43	ASP	-1	-0.822	-0.865	8.488	34.980	34.980	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.895	-0.952	11.788	18.656	18.656	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.101	-0.058	10.098	-1.698	-1.698	0.000	0.000	0.000	0.000
38	A	46	TRP	0	0.083	0.036	12.281	0.678	0.678	0.000	0.000	0.000	0.000
39	A	47	THR	0	-0.024	-0.013	11.492	-0.395	-0.395	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.019	0.002	7.606	0.006	0.006	0.000	0.000	0.000	0.000
41	A	49	VAL	0	0.050	0.029	10.147	-0.693	-0.693	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.893	0.957	13.105	-18.938	-18.938	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.031	-0.041	11.315	-3.105	-3.105	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.021	0.033	10.878	-0.210	-0.210	0.000	0.000	0.000	0.000
45	A	53	ILE	0	0.011	0.000	12.519	-1.409	-1.409	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.028	-0.003	15.723	-0.572	-0.572	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.005	-0.004	11.689	-0.848	-0.848	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.002	0.009	14.204	-1.065	-1.065	0.000	0.000	0.000	0.000
49	A	57	MET	0	0.047	0.009	17.007	-0.967	-0.967	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.069	-0.028	18.734	-1.144	-1.144	0.000	0.000	0.000	0.000
51	A	59	ILE	0	-0.017	-0.026	15.458	-0.598	-0.598	0.000	0.000	0.000	0.000
52	A	60	ALA	0	0.016	0.012	19.850	-0.592	-0.592	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.909	0.972	22.627	-13.050	-13.050	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.083	-0.034	22.717	-0.410	-0.410	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.759	0.855	19.566	-15.017	-15.017	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.771	-0.895	24.280	11.480	11.480	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.879	-0.950	23.811	13.278	13.278	0.000	0.000	0.000	0.000
58	A	66	LEU	0	0.019	0.010	18.728	0.272	0.272	0.000	0.000	0.000	0.000
59	A	67	TYR	0	-0.090	-0.084	22.621	0.329	0.329	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.910	-0.957	24.973	11.027	11.027	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.040	-0.030	21.831	0.002	0.002	0.000	0.000	0.000	0.000
62	A	70	MET	0	0.025	0.002	17.722	0.513	0.513	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.009	0.026	21.897	0.111	0.111	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.970	0.981	24.445	-11.688	-11.688	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.821	0.913	17.349	-18.104	-18.104	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.026	-0.002	20.363	0.259	0.259	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.051	0.032	22.625	-0.105	-0.105	0.000	0.000	0.000	0.000
68	A	76	SER	0	-0.059	-0.031	21.827	-0.253	-0.253	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.015	-0.012	17.526	0.060	0.060	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.019	0.004	21.407	0.126	0.126	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.773	0.863	24.485	-11.477	-11.477	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.918	0.981	16.361	-19.182	-19.182	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.069	-0.038	20.459	0.549	0.549	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.828	-0.910	20.916	12.887	12.887	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.037	-0.001	19.081	-0.289	-0.289	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.104	0.034	21.131	0.210	0.210	0.000	0.000	0.000	0.000
77	A	85	PRO	0	-0.039	-0.038	18.958	-0.283	-0.283	0.000	0.000	0.000	0.000
78	A	86	LEU	0	0.016	0.030	16.822	0.123	0.123	0.000	0.000	0.000	0.000
79	A	87	THR	0	0.060	0.032	19.474	0.051	0.051	0.000	0.000	0.000	0.000
80	A	88	GLN	0	-0.011	0.000	23.079	0.075	0.075	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.892	-0.927	18.146	15.653	15.653	0.000	0.000	0.000	0.000
82	A	90	ILE	0	0.048	0.010	20.207	-0.175	-0.175	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.034	0.030	22.494	-0.345	-0.345	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.832	0.890	21.142	-14.783	-14.783	0.000	0.000	0.000	0.000
85	A	93	ALA	0	0.004	0.001	21.998	-0.279	-0.279	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.024	0.013	24.050	-0.322	-0.322	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.043	0.023	27.282	-0.397	-0.397	0.000	0.000	0.000	0.000
88	A	96	GLN	0	-0.122	-0.082	23.870	-0.113	-0.113	0.000	0.000	0.000	0.000
89	A	97	MET	0	-0.015	0.017	24.385	-0.409	-0.409	0.000	0.000	0.000	0.000
90	A	98	ALA	0	0.051	0.016	28.781	-0.365	-0.365	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.894	0.956	28.913	-11.137	-11.137	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.807	-0.866	27.377	11.593	11.593	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.825	0.920	29.217	-10.691	-10.691	0.000	0.000	0.000	0.000
94	A	102	PRO	0	0.043	0.014	31.915	0.043	0.043	0.000	0.000	0.000	0.000
95	A	103	GLU	-1	-0.869	-0.943	34.640	8.371	8.371	0.000	0.000	0.000	0.000
96	A	104	LEU	0	0.004	0.032	28.269	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.014	-0.006	30.364	0.048	0.048	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.798	0.887	32.659	-7.959	-7.959	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.052	-0.024	34.343	-0.082	-0.082	0.000	0.000	0.000	0.000
100	A	108	MET	0	0.044	0.024	29.477	-0.081	-0.081	0.000	0.000	0.000	0.000
101	A	109	ILE	0	-0.022	0.001	31.560	0.119	0.119	0.000	0.000	0.000	0.000
102	A	110	PRO	0	0.029	-0.022	33.853	0.011	0.011	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.014	0.017	31.798	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.002	0.000	29.078	0.062	0.062	0.000	0.000	0.000	0.000
105	A	113	PHE	0	-0.028	-0.029	32.257	0.071	0.071	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.011	0.019	35.331	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	115	ASN	0	-0.047	-0.016	32.543	-0.301	-0.301	0.000	0.000	0.000	0.000
108	A	116	TYR	0	-0.036	-0.016	26.103	0.124	0.124	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.957	0.984	31.849	-10.178	-10.178	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.065	0.018	31.656	0.425	0.425	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.022	-0.003	33.714	-0.284	-0.284	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.799	-0.868	30.836	10.447	10.447	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.901	-0.962	33.097	9.192	9.192	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.947	0.958	26.167	-12.025	-12.025	0.000	0.000	0.000	0.000
115	A	123	THR	0	-0.036	-0.010	28.795	0.376	0.376	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.939	0.983	29.831	-8.656	-8.656	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.014	0.015	29.742	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	126	ASN	0	-0.043	-0.034	24.941	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.008	0.008	28.227	0.105	0.105	0.000	0.000	0.000	0.000
120	A	128	SER	0	0.025	0.008	30.353	-0.163	-0.163	0.000	0.000	0.000	0.000
121	A	129	TYR	0	-0.016	-0.006	28.102	-0.184	-0.184	0.000	0.000	0.000	0.000
122	A	130	ALA	0	-0.016	-0.023	27.971	0.089	0.089	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.018	0.008	29.490	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.730	-0.831	33.059	8.504	8.504	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.913	-0.968	28.310	10.382	10.382	0.000	0.000	0.000	0.000
126	A	134	ILE	0	-0.018	-0.019	31.192	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.062	-0.039	33.050	-0.224	-0.224	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.872	0.951	31.974	-10.005	-10.005	0.000	0.000	0.000	0.000
129	A	137	ALA	0	-0.082	-0.024	31.909	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	138	ASN	0	-0.008	-0.016	34.105	-0.386	-0.386	0.000	0.000	0.000	0.000
131	A	139	PRO	0	0.090	0.037	36.946	-0.077	-0.077	0.000	0.000	0.000	0.000
132	A	140	MET	0	-0.027	0.005	40.078	-0.163	-0.163	0.000	0.000	0.000	0.000
133	A	141	LEU	0	-0.019	-0.015	34.932	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	142	MET	0	0.029	0.033	37.367	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	143	ALA	0	-0.011	-0.001	39.233	-0.101	-0.101	0.000	0.000	0.000	0.000
136	A	144	SER	0	-0.017	-0.013	41.327	-0.136	-0.136	0.000	0.000	0.000	0.000
137	A	145	ILE	0	0.044	0.023	35.827	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	146	VAL	0	0.011	-0.012	40.202	-0.078	-0.078	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.929	0.972	42.350	-6.685	-6.685	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.825	-0.901	41.212	7.602	7.602	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.021	0.003	37.021	-0.086	-0.086	0.000	0.000	0.000	0.000
142	A	150	MET	0	-0.027	-0.012	43.078	-0.214	-0.214	0.000	0.000	0.000	0.000
143	A	151	SER	0	-0.080	-0.043	46.413	-0.234	-0.234	0.000	0.000	0.000	0.000
144	A	152	MET	0	-0.050	-0.017	40.284	-0.135	-0.135	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.011	0.001	46.427	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.028	-0.026	48.757	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.077	-0.014	47.688	-0.177	-0.177	0.000	0.000	0.000	0.000
148	A	156	LYS	1	1.000	1.004	50.223	-6.282	-6.282	0.000	0.000	0.000	0.000
149	A	157	ASN	0	-0.012	-0.006	45.631	0.044	0.044	0.000	0.000	0.000	0.000
150	A	158	ARG	1	0.938	0.962	44.657	-6.991	-6.991	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.901	-0.961	41.660	7.727	7.727	0.000	0.000	0.000	0.000
152	A	160	ASP	-1	-0.779	-0.873	42.881	7.471	7.471	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.815	0.913	43.944	-6.354	-6.354	0.000	0.000	0.000	0.000
154	A	162	LEU	0	0.032	0.002	42.497	0.033	0.033	0.000	0.000	0.000	0.000
155	A	163	THR	0	-0.009	0.002	38.788	0.218	0.218	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.019	-0.020	40.148	0.149	0.149	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.011	-0.006	42.299	0.048	0.048	0.000	0.000	0.000	0.000
158	A	166	ASN	0	0.015	0.003	37.582	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	167	PHE	0	-0.025	-0.015	37.042	0.132	0.132	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.019	-0.025	38.952	0.033	0.033	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.950	-1.001	39.072	8.079	8.079	0.000	0.000	0.000	0.000
162	A	170	ALA	0	-0.036	0.011	34.948	0.150	0.150	0.000	0.000	0.000	0.000
163	A	171	MET	0	-0.019	-0.005	36.407	0.060	0.060	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.060	0.024	37.859	0.048	0.048	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.922	-0.965	38.377	8.091	8.091	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.065	-0.072	37.346	-0.330	-0.330	0.000	0.000	0.000	0.000
167	A	175	SER	0	-0.004	-0.013	38.563	-0.116	-0.116	0.000	0.000	0.000	0.000
168	A	176	PHE	0	0.036	0.038	40.608	-0.216	-0.216	0.000	0.000	0.000	0.000
169	A	177	LYN	0	-0.045	-0.025	42.619	-0.282	-0.282	0.000	0.000	0.000	0.000
170	A	178	TYR	0	-0.009	-0.005	40.999	-0.094	-0.094	0.000	0.000	0.000	0.000
171	A	179	VAL	0	0.023	0.001	44.111	-0.133	-0.133	0.000	0.000	0.000	0.000
172	A	180	ASN	0	-0.018	0.013	46.152	-0.247	-0.247	0.000	0.000	0.000	0.000
173	A	181	PRO	0	0.000	-0.013	48.545	-0.145	-0.145	0.000	0.000	0.000	0.000
174	A	182	PHE	0	-0.050	-0.031	47.588	-0.138	-0.138	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.063	0.043	49.270	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.028	0.009	51.718	0.007	0.007	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.919	0.957	50.805	-6.396	-6.396	0.000	0.000	0.000	0.000
178	A	186	ILE	0	0.054	0.028	47.141	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	ILE	0	-0.026	-0.016	50.677	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	188	ASN	0	-0.030	-0.011	53.664	-0.189	-0.189	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.010	0.009	48.894	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.049	-0.042	52.586	0.032	0.032	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.034	-0.012	54.619	-0.087	-0.087	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.804	-0.865	53.132	6.085	6.085	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.039	0.020	55.435	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.906	-0.986	50.856	6.430	6.430	0.000	0.000	0.000	0.000
187	A	195	GLU	-1	-0.853	-0.941	51.791	6.212	6.212	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.029	-0.015	46.400	0.066	0.066	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.014	-0.006	48.010	0.142	0.142	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.744	0.879	49.348	-5.802	-5.802	0.000	0.000	0.000	0.000
191	A	199	ALA	0	0.020	0.015	48.596	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	200	SER	0	0.094	0.045	44.892	0.128	0.128	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.047	-0.011	46.124	0.086	0.086	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.001	-0.012	48.430	0.007	0.007	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.923	-0.949	43.788	7.453	7.453	0.000	0.000	0.000	0.000
196	A	204	ALA	0	0.044	0.024	44.004	0.060	0.060	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.078	-0.050	45.030	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	206	VAL	0	-0.014	-0.021	45.720	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	207	HIS	0	0.006	0.009	38.894	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	208	LEU	0	0.004	-0.002	43.669	0.046	0.046	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.053	-0.022	45.500	-0.069	-0.069	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.096	-0.060	43.119	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	211	LEU	0	0.016	0.028	40.957	0.081	0.081	0.000	0.000	0.000	0.000
204	A	212	ASN	0	0.016	0.015	44.696	-0.194	-0.194	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.870	-0.924	48.314	6.469	6.469	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.956	0.963	51.209	-5.940	-5.940	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.035	-0.033	48.587	-0.133	-0.133	0.000	0.000	0.000	0.000
208	A	216	ARG	1	0.979	0.992	49.681	-6.325	-6.325	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.922	0.967	51.819	-5.624	-5.624	0.000	0.000	0.000	0.000
210	A	218	VAL	0	-0.011	-0.011	54.968	-0.115	-0.115	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.010	0.006	50.800	-0.102	-0.102	0.000	0.000	0.000	0.000
212	A	220	ILE	0	0.003	-0.005	53.193	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.899	0.971	55.145	-5.620	-5.620	0.000	0.000	0.000	0.000
214	A	222	ARG	1	0.940	0.978	56.054	-5.618	-5.618	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.013	-0.022	51.586	-0.037	-0.037	0.000	0.000	0.000	0.000
216	A	224	GLU	-1	-0.918	-0.970	56.172	5.489	5.489	0.000	0.000	0.000	0.000
217	A	225	GLU	-1	-0.999	-1.002	58.939	5.219	5.219	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.074	-0.007	55.843	-0.064	-0.064	0.000	0.000	0.000	0.000
219	A	227	ASN	0	-0.022	-0.012	59.772	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	228	ASP	-1	-0.775	-0.899	56.689	5.753	5.753	0.000	0.000	0.000	0.000
221	A	229	THR	0	0.028	0.000	59.500	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.022	0.024	53.935	0.038	0.038	0.000	0.000	0.000	0.000
223	A	231	SER	0	0.029	-0.006	54.439	-0.056	-0.056	0.000	0.000	0.000	0.000
224	A	232	LEU	0	0.013	0.004	47.774	0.052	0.052	0.000	0.000	0.000	0.000
225	A	233	VAL	0	0.080	0.055	50.524	0.121	0.121	0.000	0.000	0.000	0.000
226	A	234	ASN	0	-0.066	-0.047	52.677	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.901	0.956	48.670	-6.676	-6.676	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.024	0.015	47.720	0.078	0.078	0.000	0.000	0.000	0.000
229	A	237	VAL	0	0.006	0.016	49.919	0.075	0.075	0.000	0.000	0.000	0.000
230	A	238	LYS	1	0.960	0.967	52.745	-5.725	-5.725	0.000	0.000	0.000	0.000
231	A	239	GLU	-1	-0.871	-0.943	46.763	6.899	6.899	0.000	0.000	0.000	0.000
232	A	240	GLY	0	0.004	0.078	48.404	0.076	0.076	0.000	0.000	0.000	0.000
233	A	241	ILE	0	0.005	-0.015	49.339	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	SER	0	-0.164	-0.132	49.575	0.022	0.022	0.000	0.000	0.000	0.000
235	A	243	ARG	1	1.007	0.980	41.590	-7.550	-7.550	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.006	0.003	47.878	0.004	0.004	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.032	-0.017	50.056	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.038	-0.011	47.014	-0.066	-0.066	0.000	0.000	0.000	0.000
239	A	247	LEU	0	-0.013	0.016	46.210	-0.072	-0.072	0.000	0.000	0.000	0.000

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