FMO DATABASE

FMODB ID: V54G1

Calculation Name: 5K9N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K9N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9W469

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2431912.33063
FMO2-HF: Nuclear repulsion	2350571.190421
FMO2-HF: Total energy	-81341.140208
FMO2-MP2: Total energy	-81578.554042

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:7:ASP)

Summations of interaction energy for fragment #1(A:7: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.
-60.778	-58.597	10.045	-6.358	-5.869	0.061

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.901 / q_NPA : -0.954

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	9	ILE	0	-0.076	-0.026	3.350	-10.707	-7.648	0.015	-1.465	-1.609	0.005
4	A	10	VAL	0	0.036	0.024	4.306	4.453	4.650	-0.001	-0.027	-0.170	0.000
5	A	11	VAL	0	-0.026	-0.022	6.516	-1.504	-1.504	0.000	0.000	0.000	0.000
6	A	12	ARG	1	0.792	0.865	8.670	-18.630	-18.630	0.000	0.000	0.000	0.000
7	A	13	GLN	0	0.004	0.005	12.148	-0.881	-0.881	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.035	-0.011	15.672	0.147	0.147	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.812	-0.905	18.142	12.612	12.612	0.000	0.000	0.000	0.000
10	A	16	VAL	0	0.008	-0.014	20.964	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	17	GLY	0	-0.022	-0.002	24.031	-0.369	-0.369	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.835	-0.878	17.592	16.557	16.557	0.000	0.000	0.000	0.000
13	A	19	THR	0	0.007	-0.013	21.282	0.390	0.390	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.903	-0.939	23.556	10.804	10.804	0.000	0.000	0.000	0.000
15	A	21	GLN	0	0.018	0.010	19.830	-0.251	-0.251	0.000	0.000	0.000	0.000
16	A	22	LEU	0	0.009	0.012	18.921	0.385	0.385	0.000	0.000	0.000	0.000
17	A	23	MET	0	0.009	0.014	20.782	0.097	0.097	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.021	-0.029	22.800	-0.282	-0.282	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.048	-0.015	16.287	0.139	0.139	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.002	-0.005	20.911	0.048	0.048	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.012	-0.014	22.714	-0.308	-0.308	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.054	-0.016	22.247	-0.393	-0.393	0.000	0.000	0.000	0.000
23	A	29	HIS	0	-0.036	-0.015	18.427	-0.187	-0.187	0.000	0.000	0.000	0.000
24	A	30	TYR	0	0.022	-0.019	20.468	0.846	0.846	0.000	0.000	0.000	0.000
25	A	31	TYR	0	-0.001	-0.036	23.062	-0.166	-0.166	0.000	0.000	0.000	0.000
26	A	32	PRO	0	-0.049	-0.009	25.250	-0.426	-0.426	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.914	-0.965	23.742	12.223	12.223	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.817	-0.870	26.735	10.371	10.371	0.000	0.000	0.000	0.000
29	A	35	PRO	0	-0.011	-0.013	27.671	-0.432	-0.432	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.003	-0.008	30.843	-0.454	-0.454	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.005	-0.018	30.649	-0.436	-0.436	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.021	-0.014	31.578	-0.317	-0.317	0.000	0.000	0.000	0.000
33	A	39	GLY	0	-0.022	-0.005	33.459	-0.250	-0.250	0.000	0.000	0.000	0.000
34	A	40	THR	0	-0.013	-0.017	35.818	-0.241	-0.241	0.000	0.000	0.000	0.000
35	A	41	HIS	0	0.019	0.001	37.785	0.133	0.133	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.005	0.015	39.531	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	43	PRO	0	0.018	0.029	35.713	0.164	0.164	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.890	-0.955	33.095	9.366	9.366	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.027	0.018	30.062	-0.236	-0.236	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.766	-0.885	33.252	7.999	7.999	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.042	-0.023	33.703	0.270	0.270	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.083	0.032	33.352	0.253	0.253	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.858	-0.895	30.799	10.223	10.223	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.866	0.915	29.084	-9.188	-9.188	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.929	-0.978	28.723	9.294	9.294	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.024	0.024	29.258	0.261	0.261	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.003	0.012	24.930	0.413	0.413	0.000	0.000	0.000	0.000
48	A	54	LEU	0	-0.001	-0.012	24.616	0.505	0.505	0.000	0.000	0.000	0.000
49	A	55	SER	0	-0.071	-0.046	26.379	0.152	0.152	0.000	0.000	0.000	0.000
50	A	56	ASN	0	-0.005	-0.016	24.593	0.017	0.017	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.012	-0.011	21.684	0.440	0.440	0.000	0.000	0.000	0.000
52	A	58	PRO	0	-0.009	-0.012	23.131	0.414	0.414	0.000	0.000	0.000	0.000
53	A	59	PHE	0	-0.007	0.013	24.582	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.047	0.029	20.830	0.262	0.262	0.000	0.000	0.000	0.000
55	A	61	THR	0	-0.037	-0.050	19.752	0.655	0.655	0.000	0.000	0.000	0.000
56	A	62	CYS	0	-0.019	0.045	19.187	0.228	0.228	0.000	0.000	0.000	0.000
57	A	63	PHE	0	-0.004	-0.008	13.570	0.509	0.509	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.028	0.012	13.546	-0.513	-0.513	0.000	0.000	0.000	0.000
59	A	65	ALA	0	0.004	0.006	9.093	1.822	1.822	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.024	-0.024	9.040	-2.279	-2.279	0.000	0.000	0.000	0.000
61	A	67	HIS	0	-0.006	-0.018	7.628	1.645	1.645	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.880	-0.932	9.763	17.333	17.333	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.024	0.015	11.736	-1.132	-1.132	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.833	0.920	12.989	-20.250	-20.250	0.000	0.000	0.000	0.000
65	A	71	ILE	0	0.019	0.010	13.087	1.688	1.688	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.045	-0.027	10.106	-0.582	-0.582	0.000	0.000	0.000	0.000
67	A	73	ALA	0	-0.007	-0.015	12.306	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.035	0.022	14.005	0.568	0.568	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.035	-0.010	15.543	-0.401	-0.401	0.000	0.000	0.000	0.000
70	A	76	VAL	0	0.031	0.010	17.874	0.135	0.135	0.000	0.000	0.000	0.000
71	A	77	ALA	0	0.026	-0.005	20.813	-0.253	-0.253	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.059	0.049	22.503	0.128	0.128	0.000	0.000	0.000	0.000
73	A	79	PRO	0	-0.097	-0.030	25.215	0.044	0.044	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.855	0.928	27.439	-10.784	-10.784	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.782	-0.927	30.721	9.062	9.062	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.040	-0.035	33.783	-0.088	-0.088	0.000	0.000	0.000	0.000
77	A	83	HIS	0	-0.064	-0.034	37.059	-0.204	-0.204	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.893	-0.942	31.741	9.740	9.740	0.000	0.000	0.000	0.000
79	A	85	PRO	0	-0.036	-0.031	35.834	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.914	-0.930	38.594	7.361	7.361	0.000	0.000	0.000	0.000
81	A	87	HIS	0	0.015	0.001	35.572	-0.273	-0.273	0.000	0.000	0.000	0.000
82	A	88	MET	0	0.003	-0.002	33.876	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.029	0.027	37.723	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.792	-0.857	41.461	6.859	6.859	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.822	-0.903	36.525	8.317	8.317	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.011	-0.006	39.744	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.723	0.816	41.017	-6.996	-6.996	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.752	0.871	38.784	-8.237	-8.237	0.000	0.000	0.000	0.000
89	A	95	TYR	0	-0.004	0.001	38.093	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.011	0.024	42.348	0.036	0.036	0.000	0.000	0.000	0.000
91	A	97	GLY	0	-0.061	-0.025	44.605	-0.130	-0.130	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.022	0.006	42.112	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.758	0.879	34.389	-8.857	-8.857	0.000	0.000	0.000	0.000
94	A	100	TRP	0	0.035	0.008	31.743	0.142	0.142	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.054	0.024	37.281	0.082	0.082	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.049	-0.029	39.343	-0.083	-0.083	0.000	0.000	0.000	0.000
97	A	103	ILE	0	-0.015	-0.015	33.091	0.014	0.014	0.000	0.000	0.000	0.000
98	A	104	LEU	0	-0.007	0.004	35.113	0.125	0.125	0.000	0.000	0.000	0.000
99	A	105	HIS	0	-0.038	-0.016	37.099	-0.172	-0.172	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.029	-0.008	34.167	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.023	-0.003	31.329	0.036	0.036	0.000	0.000	0.000	0.000
102	A	108	SER	0	0.063	0.035	35.066	0.075	0.075	0.000	0.000	0.000	0.000
103	A	109	ALA	0	-0.042	-0.004	37.871	-0.104	-0.104	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.011	-0.009	32.633	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.773	-0.858	32.765	9.960	9.960	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.018	-0.024	35.669	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.051	-0.010	37.704	-0.134	-0.134	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.104	-0.078	33.324	0.092	0.092	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.825	-0.925	35.950	8.612	8.612	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.023	-0.005	30.517	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.013	0.024	33.201	0.144	0.144	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.908	0.957	34.733	-8.325	-8.325	0.000	0.000	0.000	0.000
113	A	119	ARG	1	0.813	0.917	35.600	-8.832	-8.832	0.000	0.000	0.000	0.000
114	A	120	PHE	0	-0.005	-0.016	31.921	0.029	0.029	0.000	0.000	0.000	0.000
115	A	121	SER	0	-0.049	-0.014	35.060	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.031	-0.004	30.454	0.073	0.073	0.000	0.000	0.000	0.000
117	A	123	PRO	0	-0.022	-0.008	32.274	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.005	-0.025	28.955	-0.215	-0.215	0.000	0.000	0.000	0.000
119	A	125	CYS	0	-0.048	-0.010	27.689	0.276	0.276	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.028	0.005	20.577	-0.120	-0.120	0.000	0.000	0.000	0.000
121	A	127	HIS	0	0.051	0.042	24.717	0.423	0.423	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.035	-0.036	20.554	0.333	0.333	0.000	0.000	0.000	0.000
123	A	129	HIS	0	0.045	0.020	23.368	-0.332	-0.332	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.000	0.008	22.984	-0.329	-0.329	0.000	0.000	0.000	0.000
125	A	131	LEU	0	-0.051	-0.034	15.892	0.843	0.843	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.045	0.042	18.504	-0.566	-0.566	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.081	-0.065	13.518	1.472	1.472	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.780	-0.882	14.445	16.434	16.434	0.000	0.000	0.000	0.000
129	A	135	PRO	0	-0.020	-0.010	14.662	1.321	1.321	0.000	0.000	0.000	0.000
130	A	136	GLN	0	-0.033	-0.023	15.806	0.004	0.004	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.020	-0.001	9.139	0.609	0.609	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.970	0.976	10.923	-14.841	-14.841	0.000	0.000	0.000	0.000
133	A	139	GLY	0	-0.009	-0.003	10.491	0.617	0.617	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.825	0.881	5.230	-33.537	-33.537	0.000	0.000	0.000	0.000
135	A	141	ASN	0	0.007	0.002	6.873	0.775	0.775	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.040	0.034	7.996	0.739	0.739	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.090	0.042	10.040	-0.162	-0.162	0.000	0.000	0.000	0.000
138	A	144	GLY	0	-0.001	0.001	11.875	-0.913	-0.913	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.854	0.911	1.996	-86.050	-87.125	10.031	-4.866	-4.090	0.056
140	A	146	LEU	0	0.017	0.028	9.726	-0.525	-0.525	0.000	0.000	0.000	0.000
141	A	147	MET	0	0.010	0.008	12.621	-1.196	-1.196	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.837	-0.925	12.098	20.267	20.267	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.055	-0.026	11.075	0.140	0.140	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.001	-0.001	13.325	-1.021	-1.021	0.000	0.000	0.000	0.000
145	A	151	ALA	0	0.010	0.012	16.805	-0.970	-0.970	0.000	0.000	0.000	0.000
146	A	152	GLN	0	-0.038	-0.022	14.434	-0.375	-0.375	0.000	0.000	0.000	0.000
147	A	153	ARG	1	0.870	0.933	16.691	-15.947	-15.947	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.032	0.001	18.377	-0.930	-0.930	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.804	0.883	15.687	-20.109	-20.109	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.893	-0.939	17.653	17.703	17.703	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.093	-0.046	21.013	-0.595	-0.595	0.000	0.000	0.000	0.000
152	A	158	GLY	0	-0.006	0.013	24.015	-0.611	-0.611	0.000	0.000	0.000	0.000
153	A	159	HIS	0	0.004	0.019	24.059	-0.687	-0.687	0.000	0.000	0.000	0.000
154	A	160	GLN	0	0.024	-0.005	25.164	0.256	0.256	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.033	-0.007	26.410	0.044	0.044	0.000	0.000	0.000	0.000
156	A	162	VAL	0	0.031	0.021	21.255	0.139	0.139	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.010	-0.046	24.553	-0.336	-0.336	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.007	0.001	22.409	0.314	0.314	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.737	-0.850	25.500	10.603	10.603	0.000	0.000	0.000	0.000
160	A	166	CYS	0	-0.084	-0.029	24.350	0.373	0.373	0.000	0.000	0.000	0.000
161	A	167	THR	0	0.072	0.037	26.320	-0.468	-0.468	0.000	0.000	0.000	0.000
162	A	168	SER	0	0.019	0.008	24.152	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.045	0.009	25.152	0.301	0.301	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.002	0.003	16.026	0.671	0.671	0.000	0.000	0.000	0.000
165	A	171	SER	0	0.060	0.035	20.694	0.489	0.489	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.084	0.039	21.697	0.406	0.406	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.845	0.908	21.209	-12.592	-12.592	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.048	-0.026	15.002	0.577	0.577	0.000	0.000	0.000	0.000
169	A	175	VAL	0	0.049	0.019	18.403	0.721	0.721	0.000	0.000	0.000	0.000
170	A	176	GLN	0	0.064	0.051	20.606	0.182	0.182	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.832	0.917	12.843	-21.423	-21.423	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.041	-0.024	14.401	1.257	1.257	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.009	0.013	18.466	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.002	0.004	19.152	-0.722	-0.722	0.000	0.000	0.000	0.000
175	A	181	GLN	0	-0.032	-0.028	23.808	-0.258	-0.258	0.000	0.000	0.000	0.000
176	A	182	LEU	0	-0.052	-0.018	27.597	0.066	0.066	0.000	0.000	0.000	0.000
177	A	183	ILE	0	0.013	0.008	29.784	-0.358	-0.358	0.000	0.000	0.000	0.000
178	A	184	ASN	0	-0.007	-0.010	32.331	-0.348	-0.348	0.000	0.000	0.000	0.000
179	A	185	THR	0	-0.038	-0.023	32.695	0.411	0.411	0.000	0.000	0.000	0.000
180	A	186	LEU	0	0.037	0.045	34.758	-0.280	-0.280	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.793	0.844	35.859	-7.645	-7.645	0.000	0.000	0.000	0.000
182	A	188	TYR	0	-0.009	-0.012	31.541	-0.193	-0.193	0.000	0.000	0.000	0.000
183	A	189	VAL	0	-0.046	-0.028	38.387	-0.173	-0.173	0.000	0.000	0.000	0.000
184	A	190	ASP	-1	-0.800	-0.863	41.009	7.498	7.498	0.000	0.000	0.000	0.000
185	A	191	HIS	0	-0.014	0.009	40.004	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.016	-0.004	42.058	0.020	0.020	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.736	-0.858	45.267	6.652	6.652	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.016	-0.006	46.804	-0.092	-0.092	0.000	0.000	0.000	0.000
189	A	195	SER	0	-0.080	-0.057	50.234	-0.189	-0.189	0.000	0.000	0.000	0.000
190	A	196	GLY	0	-0.032	-0.007	49.914	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	197	GLN	0	-0.080	-0.052	47.758	0.059	0.059	0.000	0.000	0.000	0.000
192	A	198	GLN	0	-0.014	-0.005	40.404	-0.084	-0.084	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.010	0.009	40.555	0.010	0.010	0.000	0.000	0.000	0.000
194	A	200	ILE	0	0.004	0.015	35.559	0.098	0.098	0.000	0.000	0.000	0.000
195	A	201	ARG	1	0.834	0.896	38.609	-7.295	-7.295	0.000	0.000	0.000	0.000
196	A	202	PRO	0	0.049	0.040	33.906	-0.062	-0.062	0.000	0.000	0.000	0.000
197	A	203	PRO	0	0.004	0.015	32.779	-0.204	-0.204	0.000	0.000	0.000	0.000
198	A	204	PRO	0	0.010	-0.005	33.786	0.232	0.232	0.000	0.000	0.000	0.000
199	A	205	PRO	0	-0.054	-0.024	30.112	0.137	0.137	0.000	0.000	0.000	0.000
200	A	206	HIS	0	-0.020	-0.024	28.943	0.377	0.377	0.000	0.000	0.000	0.000
201	A	207	GLU	-1	-0.835	-0.913	32.828	8.188	8.188	0.000	0.000	0.000	0.000
202	A	208	SER	0	-0.056	-0.036	32.657	-0.289	-0.289	0.000	0.000	0.000	0.000
203	A	209	VAL	0	0.009	0.038	30.135	0.356	0.356	0.000	0.000	0.000	0.000
204	A	210	GLN	0	-0.048	-0.050	28.931	0.007	0.007	0.000	0.000	0.000	0.000
205	A	211	THR	0	0.018	0.006	28.492	0.326	0.326	0.000	0.000	0.000	0.000
206	A	212	PHE	0	-0.039	-0.036	25.315	-0.187	-0.187	0.000	0.000	0.000	0.000
207	A	213	VAL	0	0.016	-0.004	26.296	0.078	0.078	0.000	0.000	0.000	0.000
208	A	214	LEU	0	-0.021	0.001	20.237	0.031	0.031	0.000	0.000	0.000	0.000
209	A	215	HIS	0	0.006	0.008	24.476	0.000	0.000	0.000	0.000	0.000	0.000
210	A	216	LEU	0	-0.064	-0.023	21.048	0.480	0.480	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)