FMO DATABASE

FMODB ID: 2NK2R

Calculation Name: 3DCF-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: 3DCF

Chain ID: A

ChEMBL ID:
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UniProt ID: Q47L40

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	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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1994035.826877
FMO2-HF: Nuclear repulsion	1918981.254971
FMO2-HF: Total energy	-75054.571906
FMO2-MP2: Total energy	-75277.994497

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:29:ASN)

Summations of interaction energy for fragment #1(A:29:ASN)

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.
-21.337	-14.895	3.246	-4.166	-5.522	0.016

Interaction energy analysis for fragmet #1(A:29:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.010

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	31	ARG	1	0.897	0.954	3.878	1.086	2.279	-0.009	-0.491	-0.693	0.002
4	A	32	ARG	1	0.960	0.992	2.033	-21.530	-18.362	3.025	-3.018	-3.175	0.016
5	A	33	THR	0	0.065	0.017	2.631	2.019	3.760	0.233	-0.633	-1.340	-0.002
6	A	34	GLN	0	0.023	0.019	4.642	-0.388	-0.304	-0.001	-0.011	-0.073	0.000
7	A	35	ILE	0	-0.049	-0.030	6.727	0.028	0.028	0.000	0.000	0.000	0.000
8	A	36	ILE	0	0.006	0.000	5.072	-0.114	0.013	-0.001	-0.001	-0.125	0.000
9	A	37	LYS	1	0.852	0.940	8.593	-0.705	-0.705	0.000	0.000	0.000	0.000
10	A	38	VAL	0	-0.001	-0.004	10.648	-0.160	-0.160	0.000	0.000	0.000	0.000
11	A	39	ALA	0	-0.012	-0.007	11.702	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	40	THR	0	-0.003	-0.013	12.103	-0.117	-0.117	0.000	0.000	0.000	0.000
13	A	41	GLU	-1	-0.847	-0.919	14.569	0.247	0.247	0.000	0.000	0.000	0.000
14	A	42	LEU	0	-0.016	-0.005	16.217	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	43	PHE	0	-0.018	-0.040	15.006	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	44	ARG	1	0.900	0.947	18.868	-0.418	-0.418	0.000	0.000	0.000	0.000
17	A	45	GLU	-1	-0.953	-0.955	20.792	0.271	0.271	0.000	0.000	0.000	0.000
18	A	46	LYS	1	0.831	0.919	21.901	-0.517	-0.517	0.000	0.000	0.000	0.000
19	A	47	GLY	0	0.097	0.060	22.269	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	48	TYR	0	-0.050	-0.054	17.356	0.044	0.044	0.000	0.000	0.000	0.000
21	A	49	TYR	0	0.017	-0.005	21.485	0.045	0.045	0.000	0.000	0.000	0.000
22	A	50	ALA	0	0.027	0.034	24.360	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	51	THR	0	-0.019	0.007	18.275	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	52	SER	0	-0.017	-0.016	20.187	0.061	0.061	0.000	0.000	0.000	0.000
25	A	53	LEU	0	0.008	-0.025	14.347	0.014	0.014	0.000	0.000	0.000	0.000
26	A	54	ASP	-1	-0.860	-0.946	16.685	0.679	0.679	0.000	0.000	0.000	0.000
27	A	55	ASP	-1	-0.772	-0.841	19.171	0.489	0.489	0.000	0.000	0.000	0.000
28	A	56	ILE	0	0.018	0.003	12.622	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	57	ALA	0	-0.027	-0.018	14.525	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	58	ASP	-1	-0.843	-0.886	15.551	0.267	0.267	0.000	0.000	0.000	0.000
31	A	59	ARG	1	0.820	0.882	15.967	-0.503	-0.503	0.000	0.000	0.000	0.000
32	A	60	ILE	0	-0.063	-0.024	10.581	-0.078	-0.078	0.000	0.000	0.000	0.000
33	A	61	GLY	0	0.019	0.026	14.187	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	62	PHE	0	-0.049	-0.046	9.112	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	63	THR	0	0.064	0.030	14.752	0.043	0.043	0.000	0.000	0.000	0.000
36	A	64	LYS	1	0.946	0.967	15.348	-0.690	-0.690	0.000	0.000	0.000	0.000
37	A	65	PRO	0	-0.011	-0.027	15.906	0.110	0.110	0.000	0.000	0.000	0.000
38	A	66	ALA	0	-0.004	0.016	12.203	0.093	0.093	0.000	0.000	0.000	0.000
39	A	67	ILE	0	0.039	0.019	10.812	0.183	0.183	0.000	0.000	0.000	0.000
40	A	68	TYR	0	0.023	0.024	11.420	0.333	0.333	0.000	0.000	0.000	0.000
41	A	69	TYR	0	-0.035	0.005	6.732	0.106	0.106	0.000	0.000	0.000	0.000
42	A	70	TYR	0	-0.019	-0.006	3.949	0.313	0.442	-0.001	-0.012	-0.116	0.000
43	A	71	PHE	0	-0.021	-0.032	6.709	0.639	0.639	0.000	0.000	0.000	0.000
44	A	72	LYS	1	0.915	0.939	11.649	-2.006	-2.006	0.000	0.000	0.000	0.000
45	A	73	SER	0	0.003	-0.007	14.899	-0.226	-0.226	0.000	0.000	0.000	0.000
46	A	74	LYS	1	0.872	0.911	14.777	-0.566	-0.566	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.760	-0.862	15.599	1.114	1.114	0.000	0.000	0.000	0.000
48	A	76	ASP	-1	-0.835	-0.885	12.162	1.858	1.858	0.000	0.000	0.000	0.000
49	A	77	VAL	0	-0.056	-0.022	10.871	0.458	0.458	0.000	0.000	0.000	0.000
50	A	78	LEU	0	0.038	0.020	11.395	0.250	0.250	0.000	0.000	0.000	0.000
51	A	79	PHE	0	0.005	-0.003	10.900	0.011	0.011	0.000	0.000	0.000	0.000
52	A	80	ALA	0	-0.026	-0.015	7.309	0.104	0.104	0.000	0.000	0.000	0.000
53	A	81	ILE	0	0.000	0.003	8.656	0.272	0.272	0.000	0.000	0.000	0.000
54	A	82	VAL	0	0.032	0.018	10.849	-0.201	-0.201	0.000	0.000	0.000	0.000
55	A	83	ASN	0	-0.022	-0.027	8.330	-0.506	-0.506	0.000	0.000	0.000	0.000
56	A	84	SER	0	0.014	0.017	7.783	0.006	0.006	0.000	0.000	0.000	0.000
57	A	85	ILE	0	0.004	0.009	9.148	-0.412	-0.412	0.000	0.000	0.000	0.000
58	A	86	VAL	0	-0.033	-0.022	12.857	-0.220	-0.220	0.000	0.000	0.000	0.000
59	A	87	ASP	-1	-0.835	-0.910	7.952	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	88	GLU	-1	-0.932	-0.967	10.800	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	89	ALA	0	-0.070	-0.040	12.546	-0.146	-0.146	0.000	0.000	0.000	0.000
62	A	90	LEU	0	-0.006	0.006	13.465	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	91	GLU	-1	-0.918	-0.962	10.618	-0.878	-0.878	0.000	0.000	0.000	0.000
64	A	92	ARG	1	0.826	0.904	14.947	-0.150	-0.150	0.000	0.000	0.000	0.000
65	A	93	PHE	0	-0.020	-0.001	18.006	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	94	HIS	0	0.008	-0.012	16.125	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	95	ALA	0	-0.017	0.006	18.684	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	96	ILE	0	-0.031	-0.010	20.373	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	97	ALA	0	0.013	0.005	22.821	0.004	0.004	0.000	0.000	0.000	0.000
70	A	98	ALA	0	-0.044	-0.015	21.938	0.007	0.007	0.000	0.000	0.000	0.000
71	A	99	GLY	0	0.007	0.019	23.947	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	100	PRO	0	-0.056	-0.046	25.767	0.015	0.015	0.000	0.000	0.000	0.000
73	A	101	GLY	0	0.029	0.026	29.442	0.007	0.007	0.000	0.000	0.000	0.000
74	A	102	SER	0	-0.052	-0.069	32.067	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	103	PRO	0	0.029	-0.009	31.491	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	104	GLY	0	0.038	0.014	31.870	0.009	0.009	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.921	-0.939	32.958	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	106	ARG	1	0.839	0.921	27.372	0.113	0.113	0.000	0.000	0.000	0.000
79	A	107	ILE	0	-0.002	0.003	28.350	0.011	0.011	0.000	0.000	0.000	0.000
80	A	108	HIS	0	0.022	0.008	29.558	0.019	0.019	0.000	0.000	0.000	0.000
81	A	109	ALA	0	-0.015	-0.014	27.555	0.012	0.012	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.008	-0.006	23.476	0.010	0.010	0.000	0.000	0.000	0.000
83	A	111	LEU	0	0.022	0.017	25.484	0.028	0.028	0.000	0.000	0.000	0.000
84	A	112	VAL	0	-0.010	0.011	27.867	0.024	0.024	0.000	0.000	0.000	0.000
85	A	113	GLU	-1	-0.801	-0.877	20.817	0.063	0.063	0.000	0.000	0.000	0.000
86	A	114	HIS	0	0.024	0.011	22.103	0.016	0.016	0.000	0.000	0.000	0.000
87	A	115	THR	0	0.003	-0.022	24.033	0.040	0.040	0.000	0.000	0.000	0.000
88	A	116	ARG	1	0.858	0.919	23.945	0.011	0.011	0.000	0.000	0.000	0.000
89	A	117	THR	0	-0.020	-0.013	19.209	0.022	0.022	0.000	0.000	0.000	0.000
90	A	118	ILE	0	-0.014	0.005	21.513	0.058	0.058	0.000	0.000	0.000	0.000
91	A	119	LEU	0	-0.019	-0.017	23.780	0.029	0.029	0.000	0.000	0.000	0.000
92	A	120	ARG	1	0.874	0.953	21.403	-0.127	-0.127	0.000	0.000	0.000	0.000
93	A	121	ASN	0	-0.072	-0.030	17.859	0.098	0.098	0.000	0.000	0.000	0.000
94	A	122	LEU	0	0.078	0.052	20.782	0.035	0.035	0.000	0.000	0.000	0.000
95	A	123	ASP	-1	-0.877	-0.939	21.248	0.482	0.482	0.000	0.000	0.000	0.000
96	A	124	ALA	0	-0.021	-0.020	17.645	0.045	0.045	0.000	0.000	0.000	0.000
97	A	125	ASN	0	0.000	-0.016	19.485	0.020	0.020	0.000	0.000	0.000	0.000
98	A	126	THR	0	0.006	0.003	22.172	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	127	LEU	0	-0.036	-0.011	17.947	0.007	0.007	0.000	0.000	0.000	0.000
100	A	128	PHE	0	-0.051	-0.020	17.003	0.049	0.049	0.000	0.000	0.000	0.000
101	A	129	TYR	0	-0.037	-0.027	20.843	0.001	0.001	0.000	0.000	0.000	0.000
102	A	130	ASN	0	-0.012	0.017	24.576	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	131	GLU	-1	-0.856	-0.948	25.010	0.464	0.464	0.000	0.000	0.000	0.000
104	A	132	ARG	1	0.729	0.868	18.828	-0.737	-0.737	0.000	0.000	0.000	0.000
105	A	133	GLY	0	0.021	0.024	23.505	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	134	LEU	0	-0.071	-0.061	23.044	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	135	LEU	0	0.005	0.028	20.423	0.018	0.018	0.000	0.000	0.000	0.000
108	A	136	SER	0	-0.025	-0.020	17.826	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	137	PRO	0	0.070	0.017	19.229	0.036	0.036	0.000	0.000	0.000	0.000
110	A	138	GLU	-1	-0.810	-0.898	16.132	0.605	0.605	0.000	0.000	0.000	0.000
111	A	139	ARG	1	0.823	0.904	13.225	-1.763	-1.763	0.000	0.000	0.000	0.000
112	A	140	GLU	-1	-0.742	-0.861	15.898	0.747	0.747	0.000	0.000	0.000	0.000
113	A	141	ARG	1	0.824	0.887	18.164	-0.537	-0.537	0.000	0.000	0.000	0.000
114	A	142	GLU	-1	-0.809	-0.879	11.926	0.585	0.585	0.000	0.000	0.000	0.000
115	A	143	MET	0	-0.013	0.001	13.317	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	144	ARG	1	0.819	0.890	17.026	-0.611	-0.611	0.000	0.000	0.000	0.000
117	A	145	LYS	1	0.780	0.875	12.513	-0.492	-0.492	0.000	0.000	0.000	0.000
118	A	146	ARG	1	0.825	0.896	10.581	-0.469	-0.469	0.000	0.000	0.000	0.000
119	A	147	GLU	-1	-0.762	-0.874	16.832	0.346	0.346	0.000	0.000	0.000	0.000
120	A	148	ARG	1	0.928	0.964	20.321	-0.314	-0.314	0.000	0.000	0.000	0.000
121	A	149	GLU	-1	-0.825	-0.902	15.336	0.062	0.062	0.000	0.000	0.000	0.000
122	A	150	TYR	0	0.018	0.007	17.438	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	151	THR	0	-0.032	-0.023	21.405	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	152	GLU	-1	-0.880	-0.936	23.059	0.032	0.032	0.000	0.000	0.000	0.000
125	A	153	ILE	0	-0.066	-0.022	19.546	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	154	MET	0	0.018	0.018	24.174	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	155	GLN	0	0.001	-0.011	27.022	0.007	0.007	0.000	0.000	0.000	0.000
128	A	156	ARG	1	0.850	0.912	22.962	0.019	0.019	0.000	0.000	0.000	0.000
129	A	157	LEU	0	0.041	0.040	27.332	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	158	TYR	0	-0.012	-0.036	30.079	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	159	ALA	0	-0.010	-0.013	32.706	0.000	0.000	0.000	0.000	0.000	0.000
132	A	160	GLU	-1	-0.915	-0.959	30.374	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	161	GLY	0	0.056	0.019	34.534	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	162	VAL	0	-0.034	0.005	36.331	0.000	0.000	0.000	0.000	0.000	0.000
135	A	163	ALA	0	-0.043	-0.018	38.144	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	164	THR	0	-0.068	-0.042	38.126	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	165	GLY	0	-0.032	-0.008	40.905	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	166	GLU	-1	-0.828	-0.867	36.503	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	167	LEU	0	-0.057	-0.026	34.593	0.005	0.005	0.000	0.000	0.000	0.000
140	A	168	LEU	0	-0.011	-0.006	39.211	0.000	0.000	0.000	0.000	0.000	0.000
141	A	169	ASP	-1	-0.877	-0.934	39.720	0.018	0.018	0.000	0.000	0.000	0.000
142	A	170	VAL	0	-0.049	-0.021	37.994	0.005	0.005	0.000	0.000	0.000	0.000
143	A	171	ASP	-1	-0.795	-0.905	35.754	0.060	0.060	0.000	0.000	0.000	0.000
144	A	172	PRO	0	0.036	0.007	32.961	0.007	0.007	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.035	-0.008	30.956	0.006	0.006	0.000	0.000	0.000	0.000
146	A	174	VAL	0	-0.023	-0.011	32.329	0.013	0.013	0.000	0.000	0.000	0.000
147	A	175	ALA	0	0.007	0.033	34.312	0.009	0.009	0.000	0.000	0.000	0.000
148	A	176	THR	0	0.004	-0.016	27.936	0.003	0.003	0.000	0.000	0.000	0.000
149	A	177	ALA	0	0.016	0.001	29.622	0.012	0.012	0.000	0.000	0.000	0.000
150	A	178	THR	0	-0.043	-0.026	30.672	0.016	0.016	0.000	0.000	0.000	0.000
151	A	179	LEU	0	-0.030	-0.015	31.306	0.006	0.006	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.023	0.004	25.247	0.005	0.005	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.017	0.014	28.517	0.019	0.019	0.000	0.000	0.000	0.000
154	A	182	ALA	0	-0.044	-0.028	30.415	0.012	0.012	0.000	0.000	0.000	0.000
155	A	183	ALA	0	0.001	0.011	28.023	0.003	0.003	0.000	0.000	0.000	0.000
156	A	184	ILE	0	0.005	0.007	25.091	0.011	0.011	0.000	0.000	0.000	0.000
157	A	185	TRP	0	0.022	0.000	27.786	0.024	0.024	0.000	0.000	0.000	0.000
158	A	186	THR	0	-0.007	-0.019	28.881	0.009	0.009	0.000	0.000	0.000	0.000
159	A	187	TYR	0	-0.028	-0.019	26.453	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	188	ARG	1	0.877	0.952	28.398	-0.233	-0.233	0.000	0.000	0.000	0.000
161	A	189	TRP	0	-0.061	-0.026	31.528	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	190	TYR	0	-0.029	-0.014	29.482	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	191	ASP	-1	-0.869	-0.928	31.512	0.197	0.197	0.000	0.000	0.000	0.000
164	A	192	PRO	0	-0.045	-0.043	29.084	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	193	GLU	-1	-0.971	-0.966	31.606	0.172	0.172	0.000	0.000	0.000	0.000
166	A	194	GLY	0	-0.011	0.008	34.667	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	195	ARG	1	0.887	0.925	36.802	-0.101	-0.101	0.000	0.000	0.000	0.000
168	A	196	LEU	0	-0.045	-0.008	36.835	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	197	SER	0	0.032	-0.020	33.120	0.011	0.011	0.000	0.000	0.000	0.000
170	A	198	ALA	0	0.038	-0.006	28.759	0.001	0.001	0.000	0.000	0.000	0.000
171	A	199	ASP	-1	-0.901	-0.965	29.558	0.061	0.061	0.000	0.000	0.000	0.000
172	A	200	GLU	-1	-0.847	-0.884	32.007	0.062	0.062	0.000	0.000	0.000	0.000
173	A	201	VAL	0	-0.009	-0.003	32.235	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	202	VAL	0	0.018	0.008	28.810	0.001	0.001	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.787	-0.834	31.918	0.027	0.027	0.000	0.000	0.000	0.000
176	A	204	GLN	0	0.007	-0.002	34.861	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	205	ILE	0	-0.008	0.008	32.346	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	206	THR	0	-0.016	-0.034	31.054	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	207	ARG	1	0.795	0.866	34.248	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	208	LEU	0	-0.036	-0.014	37.868	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	209	LEU	0	-0.034	-0.032	33.182	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	210	LEU	0	-0.022	0.016	36.426	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	211	ASN	0	-0.079	-0.046	37.992	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	212	GLY	0	0.025	0.034	40.838	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	213	TYR	0	0.006	-0.018	42.431	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	214	ARG	1	0.900	0.962	44.572	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	215	ARG	1	0.991	0.985	47.405	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	216	PRO	0	0.022	0.013	47.597	0.001	0.001	0.000	0.000	0.000	0.000
189	A	217	ALA	0	0.007	0.014	50.194	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ASN)