FMO DATABASE

FMODB ID: LZJ89

Calculation Name: 3UV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UV1

Chain ID: A

ChEMBL ID:

UniProt ID: Q26456

Base Structure: X-ray

Registration Date: 2023-06-21

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1945790.424512
FMO2-HF: Nuclear repulsion	1871628.698976
FMO2-HF: Total energy	-74161.725537
FMO2-MP2: Total energy	-74378.199744

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:6:ASP)

Summations of interaction energy for fragment #1(A:6: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.
85.279	73.741	43.961	-18.319	-14.106	0.158

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.817 / q_NPA : -0.899

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	8	ILE	0	0.059	0.034	1.984	-26.058	-22.229	8.057	-5.499	-6.387	0.057
4	A	9	THR	0	-0.042	-0.057	1.607	-46.229	-62.533	35.831	-12.570	-6.957	0.095
5	A	10	GLU	-1	-0.897	-0.926	3.557	22.187	22.930	0.074	-0.226	-0.592	0.006
6	A	11	GLU	-1	-0.905	-0.966	6.031	35.136	35.136	0.000	0.000	0.000	0.000
7	A	12	ILE	0	-0.012	-0.010	6.006	-6.035	-6.035	0.000	0.000	0.000	0.000
8	A	13	ASN	0	-0.028	-0.038	7.280	-4.842	-4.842	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.813	0.894	9.447	-24.185	-24.185	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.022	0.010	11.258	-2.355	-2.355	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.015	-0.010	12.005	-2.120	-2.120	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.810	-0.890	12.658	21.730	21.730	0.000	0.000	0.000	0.000
13	A	18	ASP	-1	-0.826	-0.890	15.423	18.366	18.366	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.002	-0.005	16.767	-1.247	-1.247	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.033	-0.014	16.785	-0.980	-0.980	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.056	0.037	19.849	-0.885	-0.885	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.032	-0.002	21.380	-0.846	-0.846	0.000	0.000	0.000	0.000
18	A	23	ILE	0	-0.032	-0.015	21.327	-0.836	-0.836	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.850	-0.933	23.242	12.953	12.953	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.088	-0.055	25.019	-0.884	-0.884	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.070	-0.034	27.421	-0.303	-0.303	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.812	-0.910	29.227	9.484	9.484	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.101	-0.054	31.510	0.051	0.051	0.000	0.000	0.000	0.000
24	A	29	ILE	0	-0.013	-0.004	27.101	0.069	0.069	0.000	0.000	0.000	0.000
25	A	30	ASP	-1	-0.842	-0.901	30.082	10.261	10.261	0.000	0.000	0.000	0.000
26	A	31	PRO	0	0.033	0.021	32.046	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	32	MET	0	-0.014	0.012	28.708	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.792	0.886	33.728	-7.994	-7.994	0.000	0.000	0.000	0.000
29	A	34	VAL	0	0.033	0.022	34.676	0.153	0.153	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.017	-0.018	37.100	-0.277	-0.277	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.789	-0.879	40.121	7.235	7.235	0.000	0.000	0.000	0.000
32	A	37	HIS	0	0.051	0.025	41.519	0.109	0.109	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.032	-0.018	43.666	-0.106	-0.106	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.873	-0.944	44.971	7.157	7.157	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.823	0.896	47.022	-6.211	-6.211	0.000	0.000	0.000	0.000
36	A	41	PHE	0	0.023	0.025	47.562	0.039	0.039	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.784	-0.899	49.191	5.800	5.800	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.786	0.879	42.792	-7.078	-7.078	0.000	0.000	0.000	0.000
39	A	44	HIS	0	-0.016	-0.018	50.164	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.029	-0.005	50.253	0.128	0.128	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.035	0.008	52.168	0.043	0.043	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.073	-0.013	55.243	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.014	-0.012	56.229	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.810	-0.913	55.016	5.860	5.860	0.000	0.000	0.000	0.000
45	A	50	PHE	0	-0.012	-0.010	52.346	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.799	0.887	52.466	-5.645	-5.645	0.000	0.000	0.000	0.000
47	A	52	GLY	0	-0.017	-0.021	52.942	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.881	-0.905	50.991	6.120	6.120	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.041	-0.021	45.263	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.008	-0.004	47.556	0.040	0.040	0.000	0.000	0.000	0.000
51	A	56	MET	0	-0.025	0.015	39.803	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.852	0.896	44.953	-6.752	-6.752	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.052	-0.048	43.922	0.060	0.060	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.026	0.002	38.060	0.045	0.045	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.830	-0.894	37.203	8.314	8.314	0.000	0.000	0.000	0.000
56	A	61	ALA	0	0.010	-0.010	32.338	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.834	0.883	32.780	-8.602	-8.602	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.102	0.048	30.056	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.060	-0.040	26.256	0.432	0.432	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.776	0.884	26.027	-9.973	-9.973	0.000	0.000	0.000	0.000
61	A	66	GLN	0	0.005	0.020	24.903	-0.137	-0.137	0.000	0.000	0.000	0.000
62	A	67	MET	0	-0.052	-0.019	21.156	0.343	0.343	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.899	0.952	16.420	-16.058	-16.058	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.797	0.872	9.717	-26.312	-26.312	0.000	0.000	0.000	0.000
65	A	70	GLN	0	-0.031	-0.025	15.511	-0.259	-0.259	0.000	0.000	0.000	0.000
66	A	71	GLY	0	-0.011	-0.007	12.422	-0.598	-0.598	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.874	-0.915	6.697	31.536	31.536	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.004	-0.002	6.676	-1.916	-1.916	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.035	-0.017	6.820	5.846	5.846	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.007	0.000	4.330	-4.687	-4.493	-0.001	-0.024	-0.170	0.000
71	A	76	LYS	1	0.800	0.888	6.484	-22.555	-22.555	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.033	0.016	8.098	0.818	0.818	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.862	-0.927	9.892	19.996	19.996	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.966	-0.994	13.694	15.847	15.847	0.000	0.000	0.000	0.000
75	A	80	GLY	0	-0.014	0.003	14.391	-1.003	-1.003	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.025	0.002	13.373	0.700	0.700	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.045	0.024	7.111	1.231	1.231	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.803	0.893	9.388	-22.389	-22.389	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.026	0.012	8.240	3.548	3.548	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.060	-0.033	9.852	-3.333	-3.333	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.035	0.013	10.295	2.071	2.071	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.003	0.002	13.239	-1.657	-1.657	0.000	0.000	0.000	0.000
83	A	88	ILE	0	0.002	0.001	15.659	0.928	0.928	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.037	0.013	18.104	-0.706	-0.706	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.030	0.007	21.266	0.347	0.347	0.000	0.000	0.000	0.000
86	A	91	HIS	0	-0.034	-0.023	20.599	0.863	0.863	0.000	0.000	0.000	0.000
87	A	92	DAS	-1	-0.936	-0.968	23.102	12.203	12.203	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.874	-0.927	25.869	9.749	9.749	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.092	-0.045	27.328	0.329	0.329	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.010	0.001	28.013	0.156	0.156	0.000	0.000	0.000	0.000
91	A	96	SER	0	-0.026	-0.011	30.727	-0.288	-0.288	0.000	0.000	0.000	0.000
92	A	97	MET	0	-0.029	0.006	34.311	0.150	0.150	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.824	-0.896	36.654	7.511	7.511	0.000	0.000	0.000	0.000
94	A	99	TYR	0	-0.027	-0.040	40.051	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.824	-0.878	42.800	6.728	6.728	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.008	-0.015	45.742	0.104	0.104	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.013	0.015	47.869	-0.141	-0.141	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.022	-0.006	50.074	0.088	0.088	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.813	0.881	52.109	-5.544	-5.544	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.044	0.023	52.692	0.080	0.080	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.014	0.017	56.722	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	107	ASP	-1	-0.846	-0.916	59.998	5.198	5.198	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.006	0.026	57.376	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	109	HIS	0	-0.066	-0.058	56.799	0.070	0.070	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.014	0.021	54.148	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	111	THR	0	0.006	-0.009	52.563	0.059	0.059	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.063	-0.040	48.685	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	113	HIS	1	0.831	0.885	43.548	-7.142	-7.142	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.050	-0.021	42.517	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.028	0.031	38.853	0.064	0.064	0.000	0.000	0.000	0.000
111	A	116	SER	0	-0.031	-0.038	37.880	-0.181	-0.181	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.788	-0.869	34.190	8.826	8.826	0.000	0.000	0.000	0.000
113	A	118	ILE	0	-0.015	-0.003	29.752	-0.077	-0.077	0.000	0.000	0.000	0.000
114	A	119	GLN	0	-0.019	-0.013	29.741	0.215	0.215	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.907	-0.966	23.724	13.018	13.018	0.000	0.000	0.000	0.000
116	A	121	PHE	0	-0.006	-0.001	24.821	0.083	0.083	0.000	0.000	0.000	0.000
117	A	122	VAL	0	0.020	0.006	20.021	0.472	0.472	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.004	0.002	19.370	-0.509	-0.509	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.012	-0.008	18.009	0.779	0.779	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.015	-0.007	14.786	-0.944	-0.944	0.000	0.000	0.000	0.000
121	A	126	SER	0	-0.024	-0.014	14.227	1.423	1.423	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.015	-0.004	11.924	-1.276	-1.276	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.836	-0.916	12.464	20.598	20.598	0.000	0.000	0.000	0.000
124	A	129	ILE	0	0.021	-0.003	9.407	-1.222	-1.222	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.009	0.016	12.353	1.472	1.472	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.886	-0.941	12.047	27.647	27.647	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.995	-0.995	14.736	17.480	17.480	0.000	0.000	0.000	0.000
128	A	133	GLY	0	-0.022	-0.014	16.997	-0.824	-0.824	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.042	-0.022	17.521	-0.883	-0.883	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.032	0.030	12.979	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.038	-0.020	15.809	-1.593	-1.593	0.000	0.000	0.000	0.000
132	A	137	MET	0	-0.018	-0.005	16.281	1.220	1.220	0.000	0.000	0.000	0.000
133	A	138	THR	0	-0.023	-0.009	16.929	-1.052	-1.052	0.000	0.000	0.000	0.000
134	A	139	SER	0	-0.031	-0.016	18.391	-0.740	-0.740	0.000	0.000	0.000	0.000
135	A	140	PHE	0	0.034	0.000	18.922	0.727	0.727	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.874	-0.915	21.198	12.837	12.837	0.000	0.000	0.000	0.000
137	A	142	VAL	0	0.061	0.040	22.615	0.487	0.487	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.897	0.944	21.088	-14.015	-14.015	0.000	0.000	0.000	0.000
139	A	144	GLN	0	-0.061	-0.038	25.194	-0.129	-0.129	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.037	0.010	27.699	0.226	0.226	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.048	0.031	27.763	-0.287	-0.287	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.037	-0.036	29.829	-0.477	-0.477	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.004	0.003	32.642	0.229	0.229	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.036	-0.004	35.441	-0.284	-0.284	0.000	0.000	0.000	0.000
145	A	150	ASN	0	0.035	0.027	37.958	0.064	0.064	0.000	0.000	0.000	0.000
146	A	151	HIS	1	0.829	0.891	38.399	-8.184	-8.184	0.000	0.000	0.000	0.000
147	A	152	ILE	0	0.028	0.006	43.068	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.043	0.032	46.116	-0.096	-0.096	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.030	-0.013	48.435	-0.091	-0.091	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.036	0.002	49.318	-0.138	-0.138	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.003	0.006	49.560	0.153	0.153	0.000	0.000	0.000	0.000
152	A	157	ILE	0	0.047	0.005	44.483	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.042	-0.021	48.188	0.029	0.029	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.873	-0.926	51.094	5.810	5.810	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.007	-0.014	51.164	0.126	0.126	0.000	0.000	0.000	0.000
156	A	161	ILE	0	0.017	-0.004	51.495	0.090	0.090	0.000	0.000	0.000	0.000
157	A	162	PHE	0	0.022	0.017	44.076	0.123	0.123	0.000	0.000	0.000	0.000
158	A	163	GLY	0	0.007	0.004	46.557	0.166	0.166	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.012	-0.004	46.115	0.158	0.158	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.011	0.006	46.480	0.131	0.131	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.033	0.028	42.261	0.212	0.212	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.814	-0.868	41.759	7.867	7.867	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.038	-0.017	41.698	0.163	0.163	0.000	0.000	0.000	0.000
164	A	169	LEU	0	0.013	0.001	41.437	0.118	0.118	0.000	0.000	0.000	0.000
165	A	170	THR	0	0.007	-0.016	36.736	0.271	0.271	0.000	0.000	0.000	0.000
166	A	171	ALA	0	-0.015	-0.004	37.176	0.273	0.273	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.003	-0.007	37.782	0.195	0.195	0.000	0.000	0.000	0.000
168	A	173	PHE	0	-0.005	-0.023	35.052	0.200	0.200	0.000	0.000	0.000	0.000
169	A	174	GLN	0	0.016	-0.003	31.939	0.512	0.512	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.835	-0.892	33.173	9.034	9.034	0.000	0.000	0.000	0.000
171	A	176	THR	0	0.001	0.002	34.731	0.189	0.189	0.000	0.000	0.000	0.000
172	A	177	VAL	0	-0.001	0.002	33.190	0.184	0.184	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.844	0.927	27.486	-10.626	-10.626	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.777	0.905	30.085	-8.682	-8.682	0.000	0.000	0.000	0.000
175	A	180	GLU	-1	-0.833	-0.905	31.400	9.158	9.158	0.000	0.000	0.000	0.000
176	A	181	MET	0	0.043	0.018	29.020	0.058	0.058	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.030	-0.026	26.087	0.520	0.520	0.000	0.000	0.000	0.000
178	A	183	LYS	1	0.773	0.856	27.608	-8.746	-8.746	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.003	0.016	28.951	0.026	0.026	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.027	0.002	24.345	0.297	0.297	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.016	0.022	23.447	0.540	0.540	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.032	-0.023	23.456	0.532	0.532	0.000	0.000	0.000	0.000
183	A	188	ALA	0	-0.001	0.008	24.842	0.198	0.198	0.000	0.000	0.000	0.000
184	A	189	PHE	0	0.084	0.010	18.298	0.334	0.334	0.000	0.000	0.000	0.000
185	A	190	LYS	1	0.813	0.891	19.864	-13.577	-13.577	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.822	0.896	21.101	-12.123	-12.123	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.816	-0.883	19.628	14.130	14.130	0.000	0.000	0.000	0.000
188	A	193	LEU	0	-0.013	0.001	14.537	0.577	0.577	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.794	-0.846	16.654	16.022	16.022	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.762	0.864	19.222	-16.171	-16.171	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)