FMO DATABASE

FMODB ID: 6Y36Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2005503.522936
FMO2-HF: Nuclear repulsion	1930448.410069
FMO2-HF: Total energy	-75055.112867
FMO2-MP2: Total energy	-75278.567728

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.
-33.577	-30.258	11.68	-6.787	-8.212	0.045

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 : 0.061 / q_NPA : 0.027

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	0.852	0.898	3.872	1.011	2.086	-0.007	-0.464	-0.604	0.002
4	A	32	ARG	1	0.924	0.971	1.858	-34.445	-34.804	11.052	-5.284	-5.408	0.051
5	A	33	THR	0	0.045	0.005	2.473	2.581	4.800	0.637	-1.002	-1.855	-0.008
6	A	34	GLN	0	0.026	0.019	4.327	-0.226	-0.132	0.000	-0.019	-0.075	0.000
7	A	35	ILE	0	-0.037	-0.016	6.814	0.050	0.050	0.000	0.000	0.000	0.000
8	A	36	ILE	0	0.019	0.013	4.582	-0.101	0.064	-0.001	-0.006	-0.158	0.000
9	A	37	LYS	1	0.831	0.921	8.265	-0.709	-0.709	0.000	0.000	0.000	0.000
10	A	38	VAL	0	0.025	0.007	10.298	-0.142	-0.142	0.000	0.000	0.000	0.000
11	A	39	ALA	0	-0.019	-0.009	11.555	-0.131	-0.131	0.000	0.000	0.000	0.000
12	A	40	THR	0	-0.002	-0.008	11.810	-0.146	-0.146	0.000	0.000	0.000	0.000
13	A	41	GLU	-1	-0.840	-0.920	14.042	0.207	0.207	0.000	0.000	0.000	0.000
14	A	42	LEU	0	-0.001	0.010	15.993	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	43	PHE	0	-0.030	-0.042	14.263	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	44	ARG	1	0.884	0.932	18.441	-0.428	-0.428	0.000	0.000	0.000	0.000
17	A	45	GLU	-1	-0.923	-0.932	20.397	0.279	0.279	0.000	0.000	0.000	0.000
18	A	46	LYS	1	0.821	0.896	21.618	-0.595	-0.595	0.000	0.000	0.000	0.000
19	A	47	GLY	0	0.083	0.054	22.142	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	48	TYR	0	-0.046	-0.053	16.571	0.054	0.054	0.000	0.000	0.000	0.000
21	A	49	TYR	0	0.006	-0.009	20.877	0.046	0.046	0.000	0.000	0.000	0.000
22	A	50	ALA	0	0.023	0.028	23.753	0.003	0.003	0.000	0.000	0.000	0.000
23	A	51	THR	0	-0.009	0.001	17.938	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	52	SER	0	-0.010	-0.012	19.609	0.049	0.049	0.000	0.000	0.000	0.000
25	A	53	LEU	0	0.020	-0.012	13.857	0.020	0.020	0.000	0.000	0.000	0.000
26	A	54	ASP	-1	-0.835	-0.919	16.376	0.779	0.779	0.000	0.000	0.000	0.000
27	A	55	ASP	-1	-0.778	-0.848	18.663	0.563	0.563	0.000	0.000	0.000	0.000
28	A	56	ILE	0	0.009	0.006	12.313	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	57	ALA	0	-0.025	-0.013	14.045	0.007	0.007	0.000	0.000	0.000	0.000
30	A	58	ASP	-1	-0.831	-0.895	15.461	0.309	0.309	0.000	0.000	0.000	0.000
31	A	59	ARG	1	0.829	0.887	15.780	-0.563	-0.563	0.000	0.000	0.000	0.000
32	A	60	ILE	0	-0.051	-0.014	10.360	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	61	GLY	0	0.007	0.025	14.079	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	62	PHE	0	-0.017	-0.022	9.019	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	63	THR	0	0.050	0.022	14.901	0.030	0.030	0.000	0.000	0.000	0.000
36	A	64	LYS	1	0.901	0.938	15.279	-0.761	-0.761	0.000	0.000	0.000	0.000
37	A	65	PRO	0	0.015	-0.004	15.696	0.138	0.138	0.000	0.000	0.000	0.000
38	A	66	ALA	0	0.003	0.019	12.106	0.116	0.116	0.000	0.000	0.000	0.000
39	A	67	ILE	0	0.022	0.011	10.844	0.249	0.249	0.000	0.000	0.000	0.000
40	A	68	TYR	0	0.011	0.001	11.345	0.355	0.355	0.000	0.000	0.000	0.000
41	A	69	TYR	0	-0.028	0.009	6.779	0.093	0.093	0.000	0.000	0.000	0.000
42	A	70	TYR	0	-0.024	-0.019	3.944	0.381	0.506	-0.001	-0.012	-0.112	0.000
43	A	71	PHE	0	-0.024	-0.024	6.113	0.828	0.828	0.000	0.000	0.000	0.000
44	A	72	LYS	1	0.875	0.930	11.327	-2.472	-2.472	0.000	0.000	0.000	0.000
45	A	73	SER	0	-0.005	0.003	14.593	-0.262	-0.262	0.000	0.000	0.000	0.000
46	A	74	LYS	1	0.844	0.903	14.240	-0.654	-0.654	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.741	-0.858	14.687	1.350	1.350	0.000	0.000	0.000	0.000
48	A	76	ASP	-1	-0.816	-0.883	11.270	2.247	2.247	0.000	0.000	0.000	0.000
49	A	77	VAL	0	-0.036	-0.012	10.015	0.530	0.530	0.000	0.000	0.000	0.000
50	A	78	LEU	0	0.029	0.019	10.712	0.259	0.259	0.000	0.000	0.000	0.000
51	A	79	PHE	0	0.017	0.000	10.680	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	80	ALA	0	-0.024	-0.014	6.711	0.139	0.139	0.000	0.000	0.000	0.000
53	A	81	ILE	0	-0.013	-0.004	8.361	0.169	0.169	0.000	0.000	0.000	0.000
54	A	82	VAL	0	0.016	0.011	10.383	-0.268	-0.268	0.000	0.000	0.000	0.000
55	A	83	ASN	0	-0.027	-0.027	7.642	-0.500	-0.500	0.000	0.000	0.000	0.000
56	A	84	SER	0	-0.002	0.004	7.430	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	85	ILE	0	0.011	0.012	8.972	-0.485	-0.485	0.000	0.000	0.000	0.000
58	A	86	VAL	0	-0.025	-0.012	12.662	-0.247	-0.247	0.000	0.000	0.000	0.000
59	A	87	ASP	-1	-0.789	-0.891	8.509	0.331	0.331	0.000	0.000	0.000	0.000
60	A	88	GLU	-1	-0.928	-0.960	10.459	-0.196	-0.196	0.000	0.000	0.000	0.000
61	A	89	ALA	0	-0.058	-0.037	12.556	-0.136	-0.136	0.000	0.000	0.000	0.000
62	A	90	LEU	0	-0.026	-0.001	13.049	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	91	GLU	-1	-0.926	-0.968	10.467	-1.113	-1.113	0.000	0.000	0.000	0.000
64	A	92	ARG	1	0.821	0.909	14.881	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	93	PHE	0	-0.010	-0.003	17.993	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	94	HIS	0	-0.015	-0.030	16.082	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	95	ALA	0	-0.032	-0.012	18.279	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	96	ILE	0	-0.037	-0.017	20.107	0.003	0.003	0.000	0.000	0.000	0.000
69	A	97	ALA	0	0.004	0.005	22.708	0.008	0.008	0.000	0.000	0.000	0.000
70	A	98	ALA	0	-0.041	-0.017	22.018	0.012	0.012	0.000	0.000	0.000	0.000
71	A	99	GLY	0	0.009	0.020	24.075	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	100	PRO	0	-0.066	-0.057	25.614	0.019	0.019	0.000	0.000	0.000	0.000
73	A	101	GLY	0	0.035	0.026	29.311	0.005	0.005	0.000	0.000	0.000	0.000
74	A	102	SER	0	-0.073	-0.074	32.051	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	103	PRO	0	0.019	-0.002	31.791	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	104	GLY	0	0.021	0.011	31.941	0.008	0.008	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.920	-0.948	32.575	-0.096	-0.096	0.000	0.000	0.000	0.000
78	A	106	ARG	1	0.775	0.871	27.560	0.137	0.137	0.000	0.000	0.000	0.000
79	A	107	ILE	0	-0.003	-0.002	28.153	0.010	0.010	0.000	0.000	0.000	0.000
80	A	108	HIS	0	0.028	0.007	29.342	0.019	0.019	0.000	0.000	0.000	0.000
81	A	109	ALA	0	-0.005	-0.005	27.293	0.012	0.012	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.009	0.001	23.233	0.008	0.008	0.000	0.000	0.000	0.000
83	A	111	LEU	0	0.007	0.007	25.353	0.029	0.029	0.000	0.000	0.000	0.000
84	A	112	VAL	0	-0.012	0.009	27.294	0.024	0.024	0.000	0.000	0.000	0.000
85	A	113	GLU	-1	-0.770	-0.857	20.639	0.012	0.012	0.000	0.000	0.000	0.000
86	A	114	HIS	0	0.031	0.020	21.819	0.014	0.014	0.000	0.000	0.000	0.000
87	A	115	THR	0	-0.014	-0.031	23.805	0.043	0.043	0.000	0.000	0.000	0.000
88	A	116	ARG	1	0.824	0.896	23.755	0.054	0.054	0.000	0.000	0.000	0.000
89	A	117	THR	0	-0.025	-0.013	19.097	0.023	0.023	0.000	0.000	0.000	0.000
90	A	118	ILE	0	-0.012	-0.002	21.606	0.057	0.057	0.000	0.000	0.000	0.000
91	A	119	LEU	0	-0.011	-0.007	23.673	0.031	0.031	0.000	0.000	0.000	0.000
92	A	120	ARG	1	0.773	0.870	21.391	-0.087	-0.087	0.000	0.000	0.000	0.000
93	A	121	ASN	0	-0.047	-0.026	17.747	0.105	0.105	0.000	0.000	0.000	0.000
94	A	122	LEU	0	0.057	0.052	20.693	0.055	0.055	0.000	0.000	0.000	0.000
95	A	123	ASP	-1	-0.862	-0.917	21.037	0.505	0.505	0.000	0.000	0.000	0.000
96	A	124	ALA	0	-0.010	-0.009	17.249	0.050	0.050	0.000	0.000	0.000	0.000
97	A	125	ASN	0	-0.018	-0.031	19.161	0.022	0.022	0.000	0.000	0.000	0.000
98	A	126	THR	0	0.005	-0.012	21.668	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	127	LEU	0	-0.039	-0.018	17.715	0.009	0.009	0.000	0.000	0.000	0.000
100	A	128	PHE	0	-0.055	-0.022	16.775	0.050	0.050	0.000	0.000	0.000	0.000
101	A	129	TYR	0	-0.023	-0.034	20.435	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	130	ASN	0	-0.014	0.021	24.141	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	131	GLU	-1	-0.846	-0.930	24.396	0.524	0.524	0.000	0.000	0.000	0.000
104	A	132	ARG	1	0.710	0.826	18.305	-0.830	-0.830	0.000	0.000	0.000	0.000
105	A	133	GLY	0	0.012	0.023	23.328	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	134	LEU	0	-0.078	-0.057	22.618	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	135	LEU	0	0.029	0.016	19.827	0.019	0.019	0.000	0.000	0.000	0.000
108	A	136	SER	0	-0.019	-0.011	17.622	0.017	0.017	0.000	0.000	0.000	0.000
109	A	137	PRO	0	0.053	0.014	18.876	0.035	0.035	0.000	0.000	0.000	0.000
110	A	138	GLU	-1	-0.817	-0.895	15.684	0.659	0.659	0.000	0.000	0.000	0.000
111	A	139	ARG	1	0.830	0.913	12.962	-1.995	-1.995	0.000	0.000	0.000	0.000
112	A	140	GLU	-1	-0.745	-0.843	15.624	0.852	0.852	0.000	0.000	0.000	0.000
113	A	141	ARG	1	0.826	0.893	17.788	-0.587	-0.587	0.000	0.000	0.000	0.000
114	A	142	GLU	-1	-0.788	-0.870	11.521	0.573	0.573	0.000	0.000	0.000	0.000
115	A	143	MET	0	-0.015	-0.004	12.734	-0.088	-0.088	0.000	0.000	0.000	0.000
116	A	144	ARG	1	0.825	0.881	16.452	-0.673	-0.673	0.000	0.000	0.000	0.000
117	A	145	LYS	1	0.764	0.870	12.068	-0.470	-0.470	0.000	0.000	0.000	0.000
118	A	146	ARG	1	0.804	0.885	10.227	-0.474	-0.474	0.000	0.000	0.000	0.000
119	A	147	GLU	-1	-0.732	-0.846	16.488	0.365	0.365	0.000	0.000	0.000	0.000
120	A	148	ARG	1	0.914	0.981	19.733	-0.320	-0.320	0.000	0.000	0.000	0.000
121	A	149	GLU	-1	-0.784	-0.877	14.866	0.004	0.004	0.000	0.000	0.000	0.000
122	A	150	TYR	0	0.014	0.003	16.922	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	151	THR	0	-0.045	-0.037	21.144	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	152	GLU	-1	-0.834	-0.918	23.084	0.019	0.019	0.000	0.000	0.000	0.000
125	A	153	ILE	0	-0.058	-0.017	19.625	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	154	MET	0	0.020	0.019	24.155	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	155	GLN	0	-0.012	-0.015	26.953	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	156	ARG	1	0.822	0.892	22.917	0.029	0.029	0.000	0.000	0.000	0.000
129	A	157	LEU	0	0.031	0.032	27.287	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	158	TYR	0	-0.011	-0.040	29.770	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	159	ALA	0	-0.005	-0.007	32.405	0.000	0.000	0.000	0.000	0.000	0.000
132	A	160	GLU	-1	-0.823	-0.887	29.965	-0.108	-0.108	0.000	0.000	0.000	0.000
133	A	161	GLY	0	0.059	0.031	34.403	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	162	VAL	0	-0.041	-0.010	36.258	0.001	0.001	0.000	0.000	0.000	0.000
135	A	163	ALA	0	-0.042	-0.019	37.715	0.000	0.000	0.000	0.000	0.000	0.000
136	A	164	THR	0	-0.071	-0.051	37.779	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	165	GLY	0	-0.034	-0.009	40.513	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	166	GLU	-1	-0.816	-0.863	36.464	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	167	LEU	0	-0.048	-0.020	34.356	0.005	0.005	0.000	0.000	0.000	0.000
140	A	168	LEU	0	-0.015	-0.007	38.901	0.000	0.000	0.000	0.000	0.000	0.000
141	A	169	ASP	-1	-0.874	-0.935	39.459	0.013	0.013	0.000	0.000	0.000	0.000
142	A	170	VAL	0	-0.034	-0.017	37.750	0.007	0.007	0.000	0.000	0.000	0.000
143	A	171	ASP	-1	-0.791	-0.899	35.143	0.059	0.059	0.000	0.000	0.000	0.000
144	A	172	PRO	0	0.044	0.021	32.528	0.008	0.008	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.021	0.004	30.277	0.004	0.004	0.000	0.000	0.000	0.000
146	A	174	VAL	0	-0.020	-0.006	31.907	0.014	0.014	0.000	0.000	0.000	0.000
147	A	175	ALA	0	0.006	0.025	33.825	0.009	0.009	0.000	0.000	0.000	0.000
148	A	176	THR	0	-0.006	-0.023	27.379	0.002	0.002	0.000	0.000	0.000	0.000
149	A	177	ALA	0	-0.001	-0.006	29.559	0.012	0.012	0.000	0.000	0.000	0.000
150	A	178	THR	0	-0.058	-0.033	30.588	0.015	0.015	0.000	0.000	0.000	0.000
151	A	179	LEU	0	-0.027	-0.013	30.896	0.007	0.007	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.037	0.004	24.692	0.003	0.003	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.017	0.018	27.971	0.022	0.022	0.000	0.000	0.000	0.000
154	A	182	ALA	0	-0.028	-0.019	29.907	0.015	0.015	0.000	0.000	0.000	0.000
155	A	183	ALA	0	0.017	0.015	27.530	0.005	0.005	0.000	0.000	0.000	0.000
156	A	184	ILE	0	0.003	0.010	24.555	0.014	0.014	0.000	0.000	0.000	0.000
157	A	185	TRP	0	0.013	-0.009	27.175	0.029	0.029	0.000	0.000	0.000	0.000
158	A	186	THR	0	-0.010	-0.018	28.354	0.012	0.012	0.000	0.000	0.000	0.000
159	A	187	TYR	0	-0.030	-0.030	25.887	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	188	ARG	1	0.866	0.947	27.832	-0.249	-0.249	0.000	0.000	0.000	0.000
161	A	189	TRP	0	-0.072	-0.031	31.087	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	190	TYR	0	-0.044	-0.028	29.305	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	191	ASP	-1	-0.852	-0.932	31.566	0.198	0.198	0.000	0.000	0.000	0.000
164	A	192	PRO	0	-0.045	-0.035	28.571	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	193	GLU	-1	-0.966	-0.963	31.155	0.179	0.179	0.000	0.000	0.000	0.000
166	A	194	GLY	0	0.014	0.024	34.277	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	195	ARG	1	0.881	0.925	36.383	-0.100	-0.100	0.000	0.000	0.000	0.000
168	A	196	LEU	0	-0.046	-0.023	36.227	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	197	SER	0	0.007	-0.016	32.252	0.012	0.012	0.000	0.000	0.000	0.000
170	A	198	ALA	0	0.070	0.021	28.243	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	199	ASP	-1	-0.792	-0.889	28.177	0.047	0.047	0.000	0.000	0.000	0.000
172	A	200	GLU	-1	-0.844	-0.879	30.955	0.050	0.050	0.000	0.000	0.000	0.000
173	A	201	VAL	0	-0.006	0.003	32.030	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	202	VAL	0	0.003	0.004	28.300	0.000	0.000	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.788	-0.836	31.423	0.014	0.014	0.000	0.000	0.000	0.000
176	A	204	GLN	0	-0.011	-0.005	34.472	0.001	0.001	0.000	0.000	0.000	0.000
177	A	205	ILE	0	0.000	0.005	31.895	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	206	THR	0	-0.017	-0.024	30.716	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	207	ARG	1	0.799	0.861	33.853	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	208	LEU	0	-0.020	-0.010	37.513	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	209	LEU	0	-0.037	-0.028	32.546	0.000	0.000	0.000	0.000	0.000	0.000
182	A	210	LEU	0	-0.024	0.008	36.112	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	211	ASN	0	-0.090	-0.053	37.632	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	212	GLY	0	0.013	0.026	40.415	0.000	0.000	0.000	0.000	0.000	0.000
185	A	213	TYR	0	0.008	-0.012	42.065	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	214	ARG	1	0.896	0.954	44.235	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	215	ARG	1	0.987	0.983	47.376	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	216	PRO	0	0.030	0.026	47.373	0.002	0.002	0.000	0.000	0.000	0.000
189	A	217	ALA	0	0.005	0.005	50.054	-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)