FMO DATABASE

FMODB ID: JL3J9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1940823.704283
FMO2-HF: Nuclear repulsion	1866663.327738
FMO2-HF: Total energy	-74160.376545
FMO2-MP2: Total energy	-74376.865816

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.
96.801	90.849	30.634	-14.677	-10.003	0.116

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 : -0.848 / q_NPA : -0.918

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	0.093	0.056	2.931	-15.224	-9.988	0.399	-2.672	-2.962	0.017
4	A	9	THR	0	-0.023	-0.038	1.572	-43.917	-56.052	30.187	-11.667	-6.384	0.095
5	A	10	GLU	-1	-0.884	-0.915	3.669	21.673	22.526	0.049	-0.334	-0.568	0.004
6	A	11	GLU	-1	-0.956	-0.987	5.867	32.486	32.486	0.000	0.000	0.000	0.000
7	A	12	ILE	0	-0.010	-0.003	5.866	-5.691	-5.691	0.000	0.000	0.000	0.000
8	A	13	ASN	0	-0.026	-0.035	6.966	-4.121	-4.121	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.844	0.918	9.629	-23.247	-23.247	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.029	0.018	11.427	-2.135	-2.135	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.023	-0.014	12.270	-1.931	-1.931	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.798	-0.865	12.836	20.599	20.599	0.000	0.000	0.000	0.000
13	A	18	ASP	-1	-0.841	-0.906	15.643	17.705	17.705	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.005	0.005	17.106	-1.181	-1.181	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.033	-0.011	16.931	-0.908	-0.908	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.021	0.021	19.881	-0.875	-0.875	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.026	-0.014	21.609	-0.762	-0.762	0.000	0.000	0.000	0.000
18	A	23	ILE	0	-0.036	-0.026	21.505	-0.808	-0.808	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.827	-0.921	22.954	12.834	12.834	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.075	-0.045	25.769	-0.551	-0.551	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.129	-0.068	28.010	-0.387	-0.387	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.839	-0.899	29.692	9.091	9.091	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.088	-0.059	32.216	0.109	0.109	0.000	0.000	0.000	0.000
24	A	29	ILE	0	-0.025	-0.013	27.010	0.062	0.062	0.000	0.000	0.000	0.000
25	A	30	ASP	-1	-0.837	-0.909	29.987	10.152	10.152	0.000	0.000	0.000	0.000
26	A	31	PRO	0	0.034	0.008	32.036	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	32	MET	0	-0.014	0.005	29.116	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.928	0.967	34.057	-7.775	-7.775	0.000	0.000	0.000	0.000
29	A	34	VAL	0	0.001	-0.003	35.229	0.209	0.209	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.042	-0.029	37.528	-0.261	-0.261	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.863	-0.944	40.672	7.098	7.098	0.000	0.000	0.000	0.000
32	A	37	HIS	0	0.019	0.009	41.830	0.098	0.098	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.022	-0.003	43.965	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.915	-0.959	44.991	7.152	7.152	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.930	0.960	47.126	-6.112	-6.112	0.000	0.000	0.000	0.000
36	A	41	PHE	0	0.023	0.018	47.750	0.059	0.059	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.831	-0.933	49.156	5.782	5.782	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.894	0.957	42.639	-7.032	-7.032	0.000	0.000	0.000	0.000
39	A	44	HIS	0	0.044	0.035	50.149	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.016	0.000	50.052	0.112	0.112	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.030	0.000	51.933	0.043	0.043	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.066	-0.007	55.088	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.020	-0.020	56.492	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.871	-0.964	55.005	5.880	5.880	0.000	0.000	0.000	0.000
45	A	50	PHE	0	-0.033	-0.013	52.448	-0.095	-0.095	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.863	0.936	52.800	-5.612	-5.612	0.000	0.000	0.000	0.000
47	A	52	GLY	0	-0.009	-0.020	53.158	-0.115	-0.115	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.984	-0.976	51.120	6.155	6.155	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.013	-0.007	45.398	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.018	0.007	47.751	0.050	0.050	0.000	0.000	0.000	0.000
51	A	56	MET	0	-0.021	-0.003	40.145	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.963	0.974	45.225	-6.503	-6.503	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.122	-0.067	43.756	0.044	0.044	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.002	0.009	38.297	0.005	0.005	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.918	-0.965	37.711	8.088	8.088	0.000	0.000	0.000	0.000
56	A	61	ALA	0	0.002	-0.011	32.911	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.915	0.953	32.860	-8.454	-8.454	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.133	0.064	29.838	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.062	-0.033	26.027	0.406	0.406	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.842	0.924	25.568	-9.966	-9.966	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.008	0.013	24.425	0.001	0.001	0.000	0.000	0.000	0.000
62	A	67	MET	0	-0.050	-0.006	21.268	0.415	0.415	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.969	0.983	15.703	-16.602	-16.602	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.784	0.854	10.061	-24.693	-24.693	0.000	0.000	0.000	0.000
65	A	70	GLN	0	-0.044	-0.037	15.374	-0.709	-0.709	0.000	0.000	0.000	0.000
66	A	71	GLY	0	-0.021	-0.013	11.984	-0.510	-0.510	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.921	-0.951	6.443	34.500	34.500	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.007	-0.002	7.085	-2.309	-2.309	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.058	-0.029	7.195	5.592	5.592	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.035	0.012	4.686	-4.094	-4.000	-0.001	-0.004	-0.089	0.000
71	A	76	LYS	1	0.840	0.910	6.650	-20.992	-20.992	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.016	0.017	8.282	-1.264	-1.264	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.912	-0.957	10.096	19.539	19.539	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.961	-0.989	13.854	15.888	15.888	0.000	0.000	0.000	0.000
75	A	80	GLY	0	-0.013	-0.002	14.175	-0.913	-0.913	0.000	0.000	0.000	0.000
76	A	81	ILE	0	0.003	0.023	13.580	0.370	0.370	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.012	0.011	7.491	1.542	1.542	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.901	0.946	9.990	-22.034	-22.034	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.023	0.013	9.025	3.070	3.070	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.070	-0.039	10.212	-3.417	-3.417	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.042	0.015	10.802	1.963	1.963	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.024	0.005	13.458	-1.601	-1.601	0.000	0.000	0.000	0.000
83	A	88	ILE	0	-0.029	-0.004	15.789	0.838	0.838	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.075	0.044	18.265	-0.664	-0.664	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.031	-0.007	21.052	0.175	0.175	0.000	0.000	0.000	0.000
86	A	91	HIS	0	-0.082	-0.044	20.473	0.607	0.607	0.000	0.000	0.000	0.000
87	A	92	DAS	-1	-0.922	-0.971	22.803	11.954	11.954	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.880	-0.937	25.834	9.730	9.730	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.073	-0.034	27.499	0.277	0.277	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.002	0.010	27.850	0.026	0.026	0.000	0.000	0.000	0.000
91	A	96	SER	0	-0.038	-0.012	30.532	-0.274	-0.274	0.000	0.000	0.000	0.000
92	A	97	MET	0	-0.013	0.007	34.311	0.125	0.125	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.861	-0.926	36.781	7.501	7.501	0.000	0.000	0.000	0.000
94	A	99	TYR	0	-0.014	-0.036	39.977	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.874	-0.913	43.206	6.628	6.628	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.001	-0.006	45.966	0.079	0.079	0.000	0.000	0.000	0.000
97	A	102	ALA	0	-0.017	-0.003	48.144	-0.148	-0.148	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.038	0.012	50.506	0.070	0.070	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.927	0.963	52.320	-5.623	-5.623	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.032	0.010	52.967	0.085	0.085	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.019	0.025	56.826	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	107	ASP	-1	-0.920	-0.976	60.204	5.082	5.082	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.006	0.033	57.064	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	109	HIS	0	-0.131	-0.098	56.821	0.049	0.049	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.015	0.026	54.514	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	111	THR	0	-0.012	-0.019	52.799	0.062	0.062	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.033	-0.029	48.765	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	113	HIS	1	0.848	0.910	43.507	-7.068	-7.068	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.024	-0.018	42.309	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.019	0.031	38.663	0.060	0.060	0.000	0.000	0.000	0.000
111	A	116	SER	0	-0.007	-0.024	37.599	-0.171	-0.171	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.836	-0.906	34.225	8.698	8.698	0.000	0.000	0.000	0.000
113	A	118	ILE	0	-0.008	-0.008	29.701	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	119	GLN	0	-0.005	-0.013	29.827	0.356	0.356	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.939	-0.971	23.704	12.881	12.881	0.000	0.000	0.000	0.000
116	A	121	PHE	0	0.009	0.014	24.845	0.087	0.087	0.000	0.000	0.000	0.000
117	A	122	VAL	0	0.045	0.005	20.474	0.503	0.503	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.026	-0.006	19.672	-0.553	-0.553	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.013	-0.002	18.063	0.857	0.857	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.009	-0.005	14.960	-0.869	-0.869	0.000	0.000	0.000	0.000
121	A	126	SER	0	-0.035	-0.011	14.665	1.500	1.500	0.000	0.000	0.000	0.000
122	A	127	LEU	0	0.003	0.003	11.992	-1.175	-1.175	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.904	-0.959	13.210	19.482	19.482	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.003	-0.019	9.510	-1.019	-1.019	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.025	0.045	12.419	1.630	1.630	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.907	-0.941	12.600	26.663	26.663	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.973	-0.992	15.153	17.180	17.180	0.000	0.000	0.000	0.000
128	A	133	GLY	0	-0.019	-0.046	17.702	-0.862	-0.862	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.112	-0.052	17.755	-0.113	-0.113	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.059	0.033	12.967	0.032	0.032	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.032	-0.001	16.402	-1.319	-1.319	0.000	0.000	0.000	0.000
132	A	137	MET	0	-0.037	-0.022	16.766	1.187	1.187	0.000	0.000	0.000	0.000
133	A	138	THR	0	-0.051	-0.022	17.245	-0.976	-0.976	0.000	0.000	0.000	0.000
134	A	139	SER	0	-0.058	-0.037	18.513	-0.837	-0.837	0.000	0.000	0.000	0.000
135	A	140	PHE	0	0.074	0.007	19.374	0.607	0.607	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.950	-0.961	21.553	12.814	12.814	0.000	0.000	0.000	0.000
137	A	142	VAL	0	0.072	0.047	22.780	0.479	0.479	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.923	0.960	21.107	-14.212	-14.212	0.000	0.000	0.000	0.000
139	A	144	GLN	0	-0.044	-0.026	25.351	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.034	0.021	27.952	0.211	0.211	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.045	0.031	28.064	-0.283	-0.283	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.035	-0.032	30.114	-0.448	-0.448	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.008	0.012	32.649	0.205	0.205	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.045	-0.011	35.271	-0.260	-0.260	0.000	0.000	0.000	0.000
145	A	150	ASN	0	0.025	0.044	37.831	0.125	0.125	0.000	0.000	0.000	0.000
146	A	151	HIS	1	0.815	0.886	38.486	-8.062	-8.062	0.000	0.000	0.000	0.000
147	A	152	ILE	0	0.050	0.028	43.049	0.003	0.003	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.038	0.018	46.185	-0.114	-0.114	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.032	-0.010	48.626	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.023	0.005	49.161	-0.137	-0.137	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.009	-0.005	49.245	0.162	0.162	0.000	0.000	0.000	0.000
152	A	157	ILE	0	0.050	0.012	44.501	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.042	-0.024	48.201	0.017	0.017	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.890	-0.942	51.224	5.764	5.764	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.020	0.006	51.331	0.127	0.127	0.000	0.000	0.000	0.000
156	A	161	ILE	0	-0.004	0.000	51.659	0.081	0.081	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.009	-0.007	43.594	0.107	0.107	0.000	0.000	0.000	0.000
158	A	163	GLY	0	0.006	0.000	46.232	0.152	0.152	0.000	0.000	0.000	0.000
159	A	164	VAL	0	0.038	0.019	45.924	0.143	0.143	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.004	0.004	46.632	0.117	0.117	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.025	0.030	42.116	0.207	0.207	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.894	-0.946	41.904	7.580	7.580	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.084	-0.036	41.954	0.169	0.169	0.000	0.000	0.000	0.000
164	A	169	LEU	0	0.017	-0.003	41.481	0.119	0.119	0.000	0.000	0.000	0.000
165	A	170	THR	0	-0.003	-0.004	36.597	0.276	0.276	0.000	0.000	0.000	0.000
166	A	171	ALA	0	-0.017	-0.012	37.316	0.274	0.274	0.000	0.000	0.000	0.000
167	A	172	ILE	0	0.015	0.009	38.119	0.165	0.165	0.000	0.000	0.000	0.000
168	A	173	PHE	0	0.003	-0.027	34.916	0.196	0.196	0.000	0.000	0.000	0.000
169	A	174	GLN	0	-0.017	-0.029	32.312	0.474	0.474	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.874	-0.905	33.471	8.845	8.845	0.000	0.000	0.000	0.000
171	A	176	THR	0	0.014	0.002	34.772	0.245	0.245	0.000	0.000	0.000	0.000
172	A	177	VAL	0	0.012	0.020	33.427	0.137	0.137	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.878	0.940	27.664	-10.550	-10.550	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.823	0.918	30.464	-8.764	-8.764	0.000	0.000	0.000	0.000
175	A	180	GLU	-1	-0.883	-0.949	31.988	8.926	8.926	0.000	0.000	0.000	0.000
176	A	181	MET	0	0.032	0.014	29.197	0.069	0.069	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.048	-0.042	26.407	0.477	0.477	0.000	0.000	0.000	0.000
178	A	183	LYS	1	0.839	0.917	28.041	-8.678	-8.678	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.010	0.018	29.166	0.032	0.032	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.015	0.004	24.662	0.256	0.256	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.022	0.022	23.811	0.476	0.476	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.019	-0.014	23.869	0.517	0.517	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.002	0.000	25.354	0.099	0.099	0.000	0.000	0.000	0.000
184	A	189	PHE	0	0.073	0.010	18.799	0.294	0.294	0.000	0.000	0.000	0.000
185	A	190	LYS	1	0.833	0.919	20.371	-13.184	-13.184	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.831	0.896	21.547	-12.144	-12.144	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.858	-0.908	19.969	14.017	14.017	0.000	0.000	0.000	0.000
188	A	193	LEU	0	-0.011	-0.017	15.047	0.533	0.533	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.826	-0.881	17.419	15.421	15.421	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.875	0.959	19.926	-14.838	-14.838	0.000	0.000	0.000	0.000

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