FMO DATABASE

FMODB ID: 17LKZ

Calculation Name: 3JWI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JWI

Chain ID: B

ChEMBL ID:

UniProt ID: A3DJ37

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2356632.588484
FMO2-HF: Nuclear repulsion	2276847.417018
FMO2-HF: Total energy	-79785.171465
FMO2-MP2: Total energy	-80022.457502

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(B:12:ASN)

Summations of interaction energy for fragment #1(B:12: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.
-11.708	-11.799	9.827	-4.024	-5.713	0.028

Interaction energy analysis for fragmet #1(B:12:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.008

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	B	14	ASN	0	0.027	-0.001	2.943	-1.797	0.115	0.033	-0.743	-1.201	0.000
4	B	15	GLN	0	-0.020	-0.007	2.346	-0.042	0.860	1.091	-0.673	-1.321	0.002
5	B	16	GLN	0	0.041	0.020	1.867	-10.357	-13.327	8.704	-2.604	-3.130	0.026
6	B	17	ARG	1	0.884	0.963	5.589	-2.164	-2.099	-0.001	-0.004	-0.061	0.000
7	B	18	LEU	0	0.003	-0.019	7.677	-0.221	-0.221	0.000	0.000	0.000	0.000
8	B	19	GLY	0	0.007	0.009	7.953	-0.206	-0.206	0.000	0.000	0.000	0.000
9	B	20	THR	0	0.009	-0.012	9.188	-0.207	-0.207	0.000	0.000	0.000	0.000
10	B	21	VAL	0	-0.005	0.008	11.339	-0.201	-0.201	0.000	0.000	0.000	0.000
11	B	22	VAL	0	0.001	-0.002	12.780	-0.110	-0.110	0.000	0.000	0.000	0.000
12	B	23	ALA	0	0.007	0.009	13.188	-0.086	-0.086	0.000	0.000	0.000	0.000
13	B	24	VAL	0	0.015	0.001	15.028	-0.081	-0.081	0.000	0.000	0.000	0.000
14	B	25	LEU	0	-0.012	-0.012	16.716	-0.074	-0.074	0.000	0.000	0.000	0.000
15	B	26	LYS	1	0.802	0.879	17.601	-0.212	-0.212	0.000	0.000	0.000	0.000
16	B	27	SER	0	-0.017	0.002	19.006	-0.027	-0.027	0.000	0.000	0.000	0.000
17	B	28	VAL	0	-0.066	-0.026	20.758	-0.023	-0.023	0.000	0.000	0.000	0.000
18	B	29	ASN	0	-0.067	-0.030	23.045	-0.037	-0.037	0.000	0.000	0.000	0.000
19	B	30	ALA	0	-0.001	0.012	22.076	-0.024	-0.024	0.000	0.000	0.000	0.000
20	B	31	LYS	1	0.888	0.929	22.952	-0.077	-0.077	0.000	0.000	0.000	0.000
21	B	32	LYS	1	0.832	0.917	24.816	-0.091	-0.091	0.000	0.000	0.000	0.000
22	B	33	VAL	0	0.020	-0.006	19.457	0.020	0.020	0.000	0.000	0.000	0.000
23	B	34	ILE	0	-0.006	0.006	22.776	-0.029	-0.029	0.000	0.000	0.000	0.000
24	B	35	ASP	-1	-0.822	-0.907	16.560	0.199	0.199	0.000	0.000	0.000	0.000
25	B	36	LEU	0	-0.018	-0.018	19.815	-0.035	-0.035	0.000	0.000	0.000	0.000
26	B	37	GLY	0	0.030	0.005	19.444	0.029	0.029	0.000	0.000	0.000	0.000
27	B	38	CYS	0	-0.048	-0.011	16.920	0.004	0.004	0.000	0.000	0.000	0.000
28	B	39	GLY	0	0.047	0.043	15.763	-0.030	-0.030	0.000	0.000	0.000	0.000
29	B	40	GLU	-1	-0.851	-0.937	14.241	-0.217	-0.217	0.000	0.000	0.000	0.000
30	B	41	GLY	0	0.061	0.030	15.511	-0.052	-0.052	0.000	0.000	0.000	0.000
31	B	42	ASN	0	-0.005	-0.022	9.798	-0.091	-0.091	0.000	0.000	0.000	0.000
32	B	43	LEU	0	0.058	0.039	11.946	-0.051	-0.051	0.000	0.000	0.000	0.000
33	B	44	LEU	0	0.074	0.032	13.250	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	45	SER	0	-0.074	-0.030	13.015	-0.049	-0.049	0.000	0.000	0.000	0.000
35	B	46	LEU	0	-0.024	-0.016	9.034	-0.066	-0.066	0.000	0.000	0.000	0.000
36	B	47	LEU	0	0.056	0.036	13.537	0.006	0.006	0.000	0.000	0.000	0.000
37	B	48	LEU	0	0.030	0.028	16.775	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	49	LYS	1	0.939	0.971	11.619	0.566	0.566	0.000	0.000	0.000	0.000
39	B	50	ASP	-1	-0.764	-0.822	16.888	0.062	0.062	0.000	0.000	0.000	0.000
40	B	51	LYS	1	0.826	0.895	18.663	0.147	0.147	0.000	0.000	0.000	0.000
41	B	52	SER	0	-0.029	-0.026	20.747	0.014	0.014	0.000	0.000	0.000	0.000
42	B	53	PHE	0	-0.010	0.009	17.524	0.011	0.011	0.000	0.000	0.000	0.000
43	B	54	GLU	-1	-0.825	-0.906	22.741	0.024	0.024	0.000	0.000	0.000	0.000
44	B	55	GLN	0	-0.046	-0.025	25.364	-0.019	-0.019	0.000	0.000	0.000	0.000
45	B	56	ILE	0	-0.007	0.007	19.635	0.020	0.020	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.019	-0.003	22.731	-0.028	-0.028	0.000	0.000	0.000	0.000
47	B	58	GLY	0	-0.001	0.012	20.759	0.023	0.023	0.000	0.000	0.000	0.000
48	B	59	VAL	0	-0.016	-0.010	21.442	-0.015	-0.015	0.000	0.000	0.000	0.000
49	B	60	ASP	-1	-0.764	-0.889	19.889	0.063	0.063	0.000	0.000	0.000	0.000
50	B	61	VAL	0	0.050	0.023	22.644	-0.009	-0.009	0.000	0.000	0.000	0.000
51	B	62	SER	0	-0.029	-0.010	22.961	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	63	TYR	0	0.087	0.019	24.069	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	64	SER	0	-0.009	0.003	24.403	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	65	VAL	0	-0.024	-0.003	18.757	-0.022	-0.022	0.000	0.000	0.000	0.000
55	B	66	LEU	0	0.028	0.005	20.532	-0.023	-0.023	0.000	0.000	0.000	0.000
56	B	67	GLU	-1	-0.822	-0.890	22.602	-0.096	-0.096	0.000	0.000	0.000	0.000
57	B	68	ARG	1	0.893	0.935	18.181	0.097	0.097	0.000	0.000	0.000	0.000
58	B	69	ALA	0	-0.003	0.014	18.147	-0.039	-0.039	0.000	0.000	0.000	0.000
59	B	70	LYS	1	0.831	0.907	19.195	0.056	0.056	0.000	0.000	0.000	0.000
60	B	71	ASP	-1	-0.894	-0.949	20.723	-0.227	-0.227	0.000	0.000	0.000	0.000
61	B	72	ARG	1	0.791	0.886	13.320	0.352	0.352	0.000	0.000	0.000	0.000
62	B	73	LEU	0	-0.093	-0.056	16.534	-0.045	-0.045	0.000	0.000	0.000	0.000
63	B	74	LYS	1	0.914	0.964	18.781	0.411	0.411	0.000	0.000	0.000	0.000
64	B	75	ILE	0	0.023	0.000	21.926	0.005	0.005	0.000	0.000	0.000	0.000
65	B	76	ASP	-1	-0.896	-0.947	24.263	-0.115	-0.115	0.000	0.000	0.000	0.000
66	B	77	ARG	1	0.910	0.954	25.355	0.221	0.221	0.000	0.000	0.000	0.000
67	B	78	LEU	0	-0.032	0.014	21.843	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	79	PRO	0	0.026	0.001	25.383	0.017	0.017	0.000	0.000	0.000	0.000
69	B	80	GLU	-1	-0.886	-0.933	27.979	-0.067	-0.067	0.000	0.000	0.000	0.000
70	B	81	MET	0	-0.010	-0.019	27.328	0.005	0.005	0.000	0.000	0.000	0.000
71	B	82	GLN	0	0.020	-0.004	21.270	0.033	0.033	0.000	0.000	0.000	0.000
72	B	83	ARG	1	0.973	0.979	25.185	0.107	0.107	0.000	0.000	0.000	0.000
73	B	84	LYS	1	0.910	0.974	27.069	0.059	0.059	0.000	0.000	0.000	0.000
74	B	85	ARG	1	0.748	0.860	20.923	0.064	0.064	0.000	0.000	0.000	0.000
75	B	86	ILE	0	-0.036	-0.012	20.247	0.011	0.011	0.000	0.000	0.000	0.000
76	B	87	SER	0	0.010	0.022	24.258	-0.008	-0.008	0.000	0.000	0.000	0.000
77	B	88	LEU	0	-0.007	-0.007	20.822	0.005	0.005	0.000	0.000	0.000	0.000
78	B	89	PHE	0	-0.022	-0.011	24.832	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	90	GLN	0	-0.010	-0.006	25.487	0.003	0.003	0.000	0.000	0.000	0.000
80	B	91	SER	0	-0.028	-0.046	26.910	0.005	0.005	0.000	0.000	0.000	0.000
81	B	92	SER	0	0.017	0.005	26.806	0.005	0.005	0.000	0.000	0.000	0.000
82	B	93	LEU	0	0.019	0.011	22.913	0.007	0.007	0.000	0.000	0.000	0.000
83	B	94	VAL	0	0.030	0.016	27.532	0.012	0.012	0.000	0.000	0.000	0.000
84	B	95	TYR	0	-0.023	-0.003	30.550	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	96	ARG	1	0.893	0.940	31.739	-0.102	-0.102	0.000	0.000	0.000	0.000
86	B	97	ASP	-1	-0.745	-0.834	30.556	0.051	0.051	0.000	0.000	0.000	0.000
87	B	98	LYS	1	1.000	0.991	32.033	-0.058	-0.058	0.000	0.000	0.000	0.000
88	B	99	ARG	1	0.797	0.878	30.511	-0.040	-0.040	0.000	0.000	0.000	0.000
89	B	100	PHE	0	-0.006	-0.023	27.654	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	101	SER	0	-0.001	0.007	29.310	0.010	0.010	0.000	0.000	0.000	0.000
91	B	102	GLY	0	-0.001	-0.001	31.321	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	103	TYR	0	-0.033	-0.004	25.781	-0.010	-0.010	0.000	0.000	0.000	0.000
93	B	104	ASP	-1	-0.796	-0.880	25.565	0.137	0.137	0.000	0.000	0.000	0.000
94	B	105	ALA	0	-0.034	-0.035	22.262	0.022	0.022	0.000	0.000	0.000	0.000
95	B	106	ALA	0	0.007	0.012	22.474	-0.027	-0.027	0.000	0.000	0.000	0.000
96	B	107	THR	0	-0.079	-0.064	16.918	0.033	0.033	0.000	0.000	0.000	0.000
97	B	108	VAL	0	0.016	-0.006	18.339	-0.045	-0.045	0.000	0.000	0.000	0.000
98	B	109	ILE	0	-0.026	-0.024	11.835	0.065	0.065	0.000	0.000	0.000	0.000
99	B	110	GLU	-1	-0.832	-0.911	11.162	0.802	0.802	0.000	0.000	0.000	0.000
100	B	111	VAL	0	0.006	0.006	14.605	-0.069	-0.069	0.000	0.000	0.000	0.000
101	B	112	ILE	0	0.007	-0.008	18.186	-0.031	-0.031	0.000	0.000	0.000	0.000
102	B	113	GLU	-1	-0.809	-0.875	15.490	0.452	0.452	0.000	0.000	0.000	0.000
103	B	114	HIS	0	-0.068	-0.030	15.490	-0.056	-0.056	0.000	0.000	0.000	0.000
104	B	115	LEU	0	-0.095	-0.032	20.775	-0.039	-0.039	0.000	0.000	0.000	0.000
105	B	116	ASP	-1	-0.792	-0.887	24.165	0.156	0.156	0.000	0.000	0.000	0.000
106	B	117	GLU	-1	-0.867	-0.956	27.345	0.186	0.186	0.000	0.000	0.000	0.000
107	B	118	ASN	0	-0.062	-0.032	29.663	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	119	ARG	1	0.890	0.926	27.220	-0.121	-0.121	0.000	0.000	0.000	0.000
109	B	120	LEU	0	0.039	0.042	24.225	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	121	GLN	0	0.049	0.030	27.311	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	122	ALA	0	-0.024	-0.016	30.658	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	123	PHE	0	0.031	0.009	22.358	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	124	GLU	-1	-0.761	-0.857	27.549	0.234	0.234	0.000	0.000	0.000	0.000
114	B	125	LYS	1	0.910	0.964	28.732	-0.139	-0.139	0.000	0.000	0.000	0.000
115	B	126	VAL	0	-0.011	0.000	29.042	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	127	LEU	0	-0.007	0.006	23.832	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	128	PHE	0	0.046	0.007	24.459	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	129	GLU	-1	-0.879	-0.933	29.829	0.130	0.130	0.000	0.000	0.000	0.000
119	B	130	PHE	0	-0.093	-0.056	32.260	-0.010	-0.010	0.000	0.000	0.000	0.000
120	B	131	THR	0	-0.086	-0.044	28.012	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	132	ARG	1	0.782	0.899	30.264	-0.179	-0.179	0.000	0.000	0.000	0.000
122	B	133	PRO	0	0.043	0.035	26.075	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	134	GLN	0	0.040	0.019	27.766	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	135	THR	0	0.013	-0.008	22.173	0.025	0.025	0.000	0.000	0.000	0.000
125	B	136	VAL	0	-0.009	0.001	22.314	-0.019	-0.019	0.000	0.000	0.000	0.000
126	B	137	ILE	0	-0.027	-0.004	16.420	0.037	0.037	0.000	0.000	0.000	0.000
127	B	138	VAL	0	-0.001	0.002	18.308	-0.033	-0.033	0.000	0.000	0.000	0.000
128	B	139	SER	0	-0.043	-0.038	13.010	0.053	0.053	0.000	0.000	0.000	0.000
129	B	140	THR	0	0.001	-0.013	14.946	-0.094	-0.094	0.000	0.000	0.000	0.000
130	B	141	PRO	0	0.038	0.022	12.608	0.125	0.125	0.000	0.000	0.000	0.000
131	B	142	ASN	0	-0.040	-0.012	14.012	-0.217	-0.217	0.000	0.000	0.000	0.000
132	B	143	LYS	1	0.875	0.927	15.506	-0.350	-0.350	0.000	0.000	0.000	0.000
133	B	144	GLU	-1	-0.801	-0.882	17.988	0.530	0.530	0.000	0.000	0.000	0.000
134	B	145	TYR	0	0.039	0.028	10.049	0.029	0.029	0.000	0.000	0.000	0.000
135	B	146	ASN	0	0.018	-0.025	12.222	0.119	0.119	0.000	0.000	0.000	0.000
136	B	147	PHE	0	-0.045	-0.008	14.588	-0.069	-0.069	0.000	0.000	0.000	0.000
137	B	148	HIS	1	0.897	0.967	16.890	-0.575	-0.575	0.000	0.000	0.000	0.000
138	B	149	TYR	0	-0.039	-0.029	12.030	-0.050	-0.050	0.000	0.000	0.000	0.000
139	B	150	GLN	0	-0.053	-0.022	8.996	0.099	0.099	0.000	0.000	0.000	0.000
140	B	151	ASN	0	-0.043	0.005	13.704	-0.107	-0.107	0.000	0.000	0.000	0.000
141	B	152	LEU	0	0.057	0.009	17.455	-0.038	-0.038	0.000	0.000	0.000	0.000
142	B	153	PHE	0	-0.136	-0.083	18.849	-0.049	-0.049	0.000	0.000	0.000	0.000
143	B	154	GLU	-1	-0.844	-0.919	15.704	0.290	0.290	0.000	0.000	0.000	0.000
144	B	155	GLY	0	-0.063	-0.014	19.913	-0.016	-0.016	0.000	0.000	0.000	0.000
145	B	156	ASN	0	0.011	0.001	20.758	0.025	0.025	0.000	0.000	0.000	0.000
146	B	157	LEU	0	0.074	0.055	21.057	-0.005	-0.005	0.000	0.000	0.000	0.000
147	B	158	ARG	1	0.856	0.932	22.936	-0.162	-0.162	0.000	0.000	0.000	0.000
148	B	159	HIS	0	0.048	0.017	18.949	0.029	0.029	0.000	0.000	0.000	0.000
149	B	160	ARG	1	0.851	0.914	20.807	-0.230	-0.230	0.000	0.000	0.000	0.000
150	B	161	ASP	-1	-0.805	-0.896	19.102	0.304	0.304	0.000	0.000	0.000	0.000
151	B	162	HIS	0	-0.027	-0.039	12.595	-0.060	-0.060	0.000	0.000	0.000	0.000
152	B	163	ARG	1	0.879	0.917	17.724	-0.216	-0.216	0.000	0.000	0.000	0.000
153	B	164	PHE	0	-0.008	-0.013	16.084	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	165	GLU	-1	-0.775	-0.848	14.500	0.696	0.696	0.000	0.000	0.000	0.000
155	B	166	TRP	0	0.026	0.007	18.820	-0.030	-0.030	0.000	0.000	0.000	0.000
156	B	167	THR	0	-0.029	-0.045	19.353	0.066	0.066	0.000	0.000	0.000	0.000
157	B	168	ARG	1	0.824	0.882	18.527	-0.647	-0.647	0.000	0.000	0.000	0.000
158	B	169	LYS	1	0.936	0.969	21.105	-0.405	-0.405	0.000	0.000	0.000	0.000
159	B	170	GLU	-1	-0.819	-0.863	23.582	0.349	0.349	0.000	0.000	0.000	0.000
160	B	171	PHE	0	-0.018	0.001	19.198	-0.027	-0.027	0.000	0.000	0.000	0.000
161	B	172	GLU	-1	-0.864	-0.936	22.540	0.461	0.461	0.000	0.000	0.000	0.000
162	B	173	THR	0	-0.052	-0.049	24.375	-0.034	-0.034	0.000	0.000	0.000	0.000
163	B	174	TRP	0	-0.032	-0.024	22.717	-0.021	-0.021	0.000	0.000	0.000	0.000
164	B	175	ALA	0	0.014	-0.008	23.668	-0.022	-0.022	0.000	0.000	0.000	0.000
165	B	176	VAL	0	0.028	0.019	25.806	-0.015	-0.015	0.000	0.000	0.000	0.000
166	B	177	LYS	1	0.876	0.938	28.815	-0.264	-0.264	0.000	0.000	0.000	0.000
167	B	178	VAL	0	-0.042	-0.025	26.739	-0.024	-0.024	0.000	0.000	0.000	0.000
168	B	179	ALA	0	-0.020	-0.010	28.075	-0.016	-0.016	0.000	0.000	0.000	0.000
169	B	180	GLU	-1	-0.919	-0.966	29.951	0.219	0.219	0.000	0.000	0.000	0.000
170	B	181	LYS	1	0.787	0.895	31.736	-0.214	-0.214	0.000	0.000	0.000	0.000
171	B	182	TYR	0	-0.021	-0.015	30.613	-0.014	-0.014	0.000	0.000	0.000	0.000
172	B	183	GLY	0	0.041	0.040	33.479	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	184	TYR	0	-0.073	-0.045	27.868	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	185	SER	0	-0.017	0.003	28.137	0.009	0.009	0.000	0.000	0.000	0.000
175	B	186	VAL	0	0.025	-0.002	23.280	0.010	0.010	0.000	0.000	0.000	0.000
176	B	187	ARG	1	0.946	0.987	19.550	-0.489	-0.489	0.000	0.000	0.000	0.000
177	B	188	PHE	0	0.025	0.009	19.693	0.023	0.023	0.000	0.000	0.000	0.000
178	B	189	LEU	0	-0.043	-0.031	14.610	0.008	0.008	0.000	0.000	0.000	0.000
179	B	190	GLN	0	0.025	0.012	13.792	-0.012	-0.012	0.000	0.000	0.000	0.000
180	B	191	ILE	0	-0.015	-0.011	7.864	0.141	0.141	0.000	0.000	0.000	0.000
181	B	192	GLY	0	0.073	0.021	6.681	0.020	0.020	0.000	0.000	0.000	0.000
182	B	193	GLU	-1	-0.966	-0.986	7.224	1.621	1.621	0.000	0.000	0.000	0.000
183	B	194	ILE	0	-0.037	-0.020	9.297	-0.193	-0.193	0.000	0.000	0.000	0.000
184	B	195	ASP	-1	-0.792	-0.857	12.936	0.697	0.697	0.000	0.000	0.000	0.000
185	B	196	ASP	-1	-0.913	-0.967	15.636	0.654	0.654	0.000	0.000	0.000	0.000
186	B	197	GLU	-1	-0.935	-0.960	19.038	0.388	0.388	0.000	0.000	0.000	0.000
187	B	198	PHE	0	-0.079	-0.056	16.575	-0.027	-0.027	0.000	0.000	0.000	0.000
188	B	199	GLY	0	0.026	0.014	16.196	0.006	0.006	0.000	0.000	0.000	0.000
189	B	200	SER	0	-0.006	0.001	11.074	-0.035	-0.035	0.000	0.000	0.000	0.000
190	B	201	PRO	0	0.013	0.018	8.127	-0.201	-0.201	0.000	0.000	0.000	0.000
191	B	202	THR	0	-0.052	-0.032	9.867	-0.241	-0.241	0.000	0.000	0.000	0.000
192	B	203	GLN	0	-0.008	0.009	12.060	0.051	0.051	0.000	0.000	0.000	0.000
193	B	204	MET	0	0.000	-0.019	12.497	-0.024	-0.024	0.000	0.000	0.000	0.000
194	B	205	GLY	0	0.015	0.023	16.243	-0.010	-0.010	0.000	0.000	0.000	0.000
195	B	206	VAL	0	-0.055	-0.034	18.321	-0.019	-0.019	0.000	0.000	0.000	0.000
196	B	207	PHE	0	0.003	-0.005	20.873	-0.016	-0.016	0.000	0.000	0.000	0.000
197	B	208	THR	0	-0.023	-0.016	24.282	0.000	0.000	0.000	0.000	0.000	0.000
198	B	209	LEU	0	0.002	0.023	26.832	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:ASN)