FMO DATABASE

FMODB ID: 52QMZ

Calculation Name: 5I66-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I66

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	211
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2213202.953546
FMO2-HF: Nuclear repulsion	2129747.866743
FMO2-HF: Total energy	-83455.086803
FMO2-MP2: Total energy	-83697.357398

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:21:ASP)

Summations of interaction energy for fragment #1(B:21: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.
-68.948	-62.507	2.668	-3.578	-5.53	0.034

Interaction energy analysis for fragmet #1(B:21:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.900 / q_NPA : -0.962

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	23	VAL	0	0.032	0.031	3.860	-0.516	1.183	-0.009	-0.724	-0.966	0.005
4	B	24	MET	0	-0.020	0.005	5.285	-4.197	-4.127	-0.001	-0.004	-0.065	0.000
5	B	25	THR	0	-0.007	-0.013	8.351	-0.292	-0.292	0.000	0.000	0.000	0.000
6	B	26	GLN	0	0.036	-0.014	10.934	-0.035	-0.035	0.000	0.000	0.000	0.000
7	B	27	SER	0	0.008	0.000	14.019	0.126	0.126	0.000	0.000	0.000	0.000
8	B	28	HIS	0	0.035	0.024	16.053	-0.438	-0.438	0.000	0.000	0.000	0.000
9	B	29	LYS	1	0.841	0.914	14.485	-18.553	-18.553	0.000	0.000	0.000	0.000
10	B	30	PHE	0	0.020	0.012	18.870	0.101	0.101	0.000	0.000	0.000	0.000
11	B	31	MET	0	-0.024	-0.005	20.895	0.060	0.060	0.000	0.000	0.000	0.000
12	B	32	SER	0	-0.007	0.009	24.498	-0.077	-0.077	0.000	0.000	0.000	0.000
13	B	33	THR	0	-0.006	0.005	28.284	0.013	0.013	0.000	0.000	0.000	0.000
14	B	34	SER	0	0.028	-0.002	30.383	-0.127	-0.127	0.000	0.000	0.000	0.000
15	B	35	VAL	0	-0.054	-0.031	33.342	0.141	0.141	0.000	0.000	0.000	0.000
16	B	36	GLY	0	0.017	0.017	34.622	-0.280	-0.280	0.000	0.000	0.000	0.000
17	B	37	ASP	-1	-0.848	-0.887	32.424	8.962	8.962	0.000	0.000	0.000	0.000
18	B	38	ARG	1	0.901	0.959	26.932	-10.536	-10.536	0.000	0.000	0.000	0.000
19	B	39	VAL	0	-0.008	0.001	25.092	0.038	0.038	0.000	0.000	0.000	0.000
20	B	40	SER	0	-0.012	-0.020	24.267	-0.148	-0.148	0.000	0.000	0.000	0.000
21	B	41	ILE	0	0.022	0.016	18.402	0.057	0.057	0.000	0.000	0.000	0.000
22	B	42	THR	0	0.000	0.010	18.155	0.158	0.158	0.000	0.000	0.000	0.000
23	B	43	CYS	0	-0.080	-0.027	12.620	0.643	0.643	0.000	0.000	0.000	0.000
24	B	44	LYS	1	0.823	0.902	12.817	-18.000	-18.000	0.000	0.000	0.000	0.000
25	B	45	ALA	0	0.047	0.025	9.281	1.477	1.477	0.000	0.000	0.000	0.000
26	B	46	SER	0	-0.026	-0.014	6.435	-0.608	-0.608	0.000	0.000	0.000	0.000
27	B	47	GLN	0	-0.041	-0.024	6.623	2.266	2.266	0.000	0.000	0.000	0.000
28	B	48	ASP	-1	-0.819	-0.900	9.837	19.315	19.315	0.000	0.000	0.000	0.000
29	B	49	VAL	0	0.003	-0.007	8.759	2.387	2.387	0.000	0.000	0.000	0.000
30	B	50	SER	0	0.023	0.013	11.450	-0.959	-0.959	0.000	0.000	0.000	0.000
31	B	51	THR	0	0.062	0.030	15.275	-0.243	-0.243	0.000	0.000	0.000	0.000
32	B	52	ALA	0	-0.013	0.017	12.383	-0.538	-0.538	0.000	0.000	0.000	0.000
33	B	53	VAL	0	-0.019	-0.017	11.939	1.996	1.996	0.000	0.000	0.000	0.000
34	B	54	ALA	0	-0.028	-0.009	13.764	-1.523	-1.523	0.000	0.000	0.000	0.000
35	B	55	TRP	0	0.006	-0.010	15.046	1.087	1.087	0.000	0.000	0.000	0.000
36	B	56	TYR	0	-0.010	-0.018	14.638	-1.224	-1.224	0.000	0.000	0.000	0.000
37	B	57	GLN	0	-0.008	-0.022	18.839	-0.077	-0.077	0.000	0.000	0.000	0.000
38	B	58	GLN	0	-0.012	0.002	18.542	0.535	0.535	0.000	0.000	0.000	0.000
39	B	59	LYS	1	0.899	0.956	21.559	-11.189	-11.189	0.000	0.000	0.000	0.000
40	B	60	PRO	0	0.019	-0.003	24.368	0.349	0.349	0.000	0.000	0.000	0.000
41	B	61	GLY	0	-0.001	0.006	24.854	-0.370	-0.370	0.000	0.000	0.000	0.000
42	B	62	GLN	0	-0.018	0.006	24.466	-0.072	-0.072	0.000	0.000	0.000	0.000
43	B	63	SER	0	0.042	0.011	20.968	0.585	0.585	0.000	0.000	0.000	0.000
44	B	64	PRO	0	-0.014	-0.015	16.781	-0.546	-0.546	0.000	0.000	0.000	0.000
45	B	65	LYS	1	0.917	0.978	19.781	-11.585	-11.585	0.000	0.000	0.000	0.000
46	B	66	LEU	0	0.001	0.003	18.006	0.255	0.255	0.000	0.000	0.000	0.000
47	B	67	LEU	0	-0.058	-0.030	20.665	-0.816	-0.816	0.000	0.000	0.000	0.000
48	B	68	ILE	0	-0.001	0.002	19.901	-0.605	-0.605	0.000	0.000	0.000	0.000
49	B	69	TYR	0	0.010	0.001	18.001	1.024	1.024	0.000	0.000	0.000	0.000
50	B	70	SER	0	0.043	0.012	17.710	-0.394	-0.394	0.000	0.000	0.000	0.000
51	B	71	ALA	0	0.020	0.004	17.282	-0.744	-0.744	0.000	0.000	0.000	0.000
52	B	72	SER	0	-0.086	-0.041	18.421	-0.441	-0.441	0.000	0.000	0.000	0.000
53	B	73	TYR	0	-0.015	0.014	21.845	-0.738	-0.738	0.000	0.000	0.000	0.000
54	B	74	ARG	1	0.829	0.898	22.734	-9.839	-9.839	0.000	0.000	0.000	0.000
55	B	75	TYR	0	0.014	0.007	22.718	-0.166	-0.166	0.000	0.000	0.000	0.000
56	B	76	THR	0	0.033	0.001	24.713	-0.402	-0.402	0.000	0.000	0.000	0.000
57	B	77	GLY	0	0.018	0.017	27.715	0.155	0.155	0.000	0.000	0.000	0.000
58	B	78	VAL	0	-0.067	-0.021	25.155	0.102	0.102	0.000	0.000	0.000	0.000
59	B	79	PRO	0	0.011	-0.001	28.485	-0.134	-0.134	0.000	0.000	0.000	0.000
60	B	80	ASP	-1	-0.786	-0.895	29.857	9.856	9.856	0.000	0.000	0.000	0.000
61	B	81	ARG	1	0.701	0.834	29.946	-9.926	-9.926	0.000	0.000	0.000	0.000
62	B	82	PHE	0	-0.009	0.011	25.689	0.221	0.221	0.000	0.000	0.000	0.000
63	B	83	THR	0	-0.011	-0.008	25.610	-0.185	-0.185	0.000	0.000	0.000	0.000
64	B	84	GLY	0	0.022	0.010	21.525	0.436	0.436	0.000	0.000	0.000	0.000
65	B	85	SER	0	-0.028	-0.013	21.045	-0.619	-0.619	0.000	0.000	0.000	0.000
66	B	86	GLY	0	0.050	0.018	19.337	0.581	0.581	0.000	0.000	0.000	0.000
67	B	87	SER	0	-0.030	-0.043	17.348	-0.198	-0.198	0.000	0.000	0.000	0.000
68	B	88	GLY	0	0.024	0.031	15.485	-0.279	-0.279	0.000	0.000	0.000	0.000
69	B	89	THR	0	0.009	-0.023	12.485	1.219	1.219	0.000	0.000	0.000	0.000
70	B	90	ASP	-1	-0.826	-0.859	13.930	17.632	17.632	0.000	0.000	0.000	0.000
71	B	91	PHE	0	0.025	0.012	13.449	-0.660	-0.660	0.000	0.000	0.000	0.000
72	B	92	THR	0	-0.038	-0.037	17.630	-0.180	-0.180	0.000	0.000	0.000	0.000
73	B	93	PHE	0	0.016	0.034	20.009	-0.379	-0.379	0.000	0.000	0.000	0.000
74	B	94	THR	0	-0.027	-0.047	21.413	-0.165	-0.165	0.000	0.000	0.000	0.000
75	B	95	ILE	0	0.004	0.027	25.097	-0.023	-0.023	0.000	0.000	0.000	0.000
76	B	96	SER	0	-0.020	-0.032	27.815	-0.132	-0.132	0.000	0.000	0.000	0.000
77	B	97	SER	0	-0.016	-0.022	30.953	-0.303	-0.303	0.000	0.000	0.000	0.000
78	B	98	VAL	0	-0.016	-0.001	28.949	0.090	0.090	0.000	0.000	0.000	0.000
79	B	99	GLN	0	0.043	0.009	31.555	-0.366	-0.366	0.000	0.000	0.000	0.000
80	B	100	ALA	0	0.049	0.018	31.712	0.299	0.299	0.000	0.000	0.000	0.000
81	B	101	GLU	-1	-0.821	-0.885	31.025	9.781	9.781	0.000	0.000	0.000	0.000
82	B	102	ASP	-1	-0.772	-0.863	27.687	11.041	11.041	0.000	0.000	0.000	0.000
83	B	103	LEU	0	-0.010	0.021	26.555	0.514	0.514	0.000	0.000	0.000	0.000
84	B	104	ALA	0	-0.001	-0.010	22.844	0.008	0.008	0.000	0.000	0.000	0.000
85	B	105	VAL	0	0.000	0.017	17.630	-0.099	-0.099	0.000	0.000	0.000	0.000
86	B	106	TYR	0	-0.008	-0.017	19.029	0.026	0.026	0.000	0.000	0.000	0.000
87	B	107	TYR	0	-0.021	-0.017	13.712	0.543	0.543	0.000	0.000	0.000	0.000
88	B	109	GLN	0	-0.003	-0.009	10.132	-0.450	-0.450	0.000	0.000	0.000	0.000
89	B	110	GLN	0	0.058	0.027	4.971	-6.560	-6.560	0.000	0.000	0.000	0.000
90	B	111	HIS	0	0.029	0.001	8.909	3.393	3.393	0.000	0.000	0.000	0.000
91	B	112	TYR	0	-0.038	-0.019	8.630	-1.643	-1.643	0.000	0.000	0.000	0.000
92	B	113	SER	0	-0.004	-0.001	4.581	-1.404	-1.359	-0.001	-0.003	-0.041	0.000
93	B	114	ILE	0	-0.020	0.013	6.357	-1.744	-1.744	0.000	0.000	0.000	0.000
94	B	115	PRO	0	0.083	0.039	2.630	-9.233	-5.526	2.616	-2.564	-3.759	0.028
95	B	116	ARG	1	0.827	0.908	4.491	-30.315	-30.244	-0.001	-0.011	-0.059	0.000
96	B	117	THR	0	-0.019	-0.017	3.111	-0.124	0.725	0.064	-0.272	-0.640	0.001
97	B	118	PHE	0	0.028	-0.003	6.523	-4.483	-4.483	0.000	0.000	0.000	0.000
98	B	119	GLY	0	0.052	0.014	8.168	2.314	2.314	0.000	0.000	0.000	0.000
99	B	120	GLY	0	-0.028	-0.019	10.499	-0.487	-0.487	0.000	0.000	0.000	0.000
100	B	121	GLY	0	0.011	0.021	11.795	-1.231	-1.231	0.000	0.000	0.000	0.000
101	B	122	THR	0	-0.051	-0.034	15.222	0.219	0.219	0.000	0.000	0.000	0.000
102	B	123	LYS	1	0.794	0.884	18.557	-12.003	-12.003	0.000	0.000	0.000	0.000
103	B	124	LEU	0	-0.014	-0.003	21.703	-0.228	-0.228	0.000	0.000	0.000	0.000
104	B	125	GLU	-1	-0.802	-0.873	24.866	10.918	10.918	0.000	0.000	0.000	0.000
105	B	126	ILE	0	-0.010	-0.014	27.964	-0.082	-0.082	0.000	0.000	0.000	0.000
106	B	127	LYS	1	0.877	0.950	31.227	-8.479	-8.479	0.000	0.000	0.000	0.000
107	B	128	ARG	1	0.882	0.939	34.137	-8.023	-8.023	0.000	0.000	0.000	0.000
108	B	129	ALA	0	0.025	0.005	37.573	-0.006	-0.006	0.000	0.000	0.000	0.000
109	B	130	ASP	-1	-0.816	-0.910	40.243	7.828	7.828	0.000	0.000	0.000	0.000
110	B	131	ALA	0	-0.029	-0.013	41.379	-0.144	-0.144	0.000	0.000	0.000	0.000
111	B	132	ALA	0	0.038	0.024	42.506	0.131	0.131	0.000	0.000	0.000	0.000
112	B	133	PRO	0	-0.025	-0.001	42.842	0.017	0.017	0.000	0.000	0.000	0.000
113	B	134	THR	0	0.039	0.013	44.364	-0.236	-0.236	0.000	0.000	0.000	0.000
114	B	135	VAL	0	-0.053	-0.029	45.683	0.113	0.113	0.000	0.000	0.000	0.000
115	B	136	SER	0	-0.037	-0.017	46.729	-0.204	-0.204	0.000	0.000	0.000	0.000
116	B	137	ILE	0	-0.023	-0.016	47.181	0.152	0.152	0.000	0.000	0.000	0.000
117	B	138	PHE	0	-0.005	-0.007	46.251	-0.107	-0.107	0.000	0.000	0.000	0.000
118	B	139	PRO	0	0.022	0.019	49.426	0.084	0.084	0.000	0.000	0.000	0.000
119	B	140	PRO	0	0.004	0.005	49.045	0.088	0.088	0.000	0.000	0.000	0.000
120	B	141	SER	0	-0.023	-0.028	49.383	-0.115	-0.115	0.000	0.000	0.000	0.000
121	B	142	SER	0	0.049	-0.004	51.130	-0.033	-0.033	0.000	0.000	0.000	0.000
122	B	143	GLU	-1	-0.798	-0.851	49.586	6.277	6.277	0.000	0.000	0.000	0.000
123	B	144	GLN	0	0.032	0.026	45.311	-0.044	-0.044	0.000	0.000	0.000	0.000
124	B	145	LEU	0	0.042	0.016	49.499	-0.015	-0.015	0.000	0.000	0.000	0.000
125	B	146	THR	0	-0.073	-0.046	52.893	-0.146	-0.146	0.000	0.000	0.000	0.000
126	B	147	SER	0	-0.069	-0.041	48.720	-0.014	-0.014	0.000	0.000	0.000	0.000
127	B	148	GLY	0	-0.001	0.012	49.963	0.077	0.077	0.000	0.000	0.000	0.000
128	B	149	GLY	0	-0.022	-0.010	48.015	0.023	0.023	0.000	0.000	0.000	0.000
129	B	150	ALA	0	-0.013	-0.023	48.296	-0.092	-0.092	0.000	0.000	0.000	0.000
130	B	151	SER	0	-0.033	-0.022	43.865	0.036	0.036	0.000	0.000	0.000	0.000
131	B	152	VAL	0	-0.004	0.018	46.223	-0.052	-0.052	0.000	0.000	0.000	0.000
132	B	153	VAL	0	-0.002	-0.002	42.825	0.162	0.162	0.000	0.000	0.000	0.000
133	B	154	CYS	0	-0.034	-0.002	44.241	-0.103	-0.103	0.000	0.000	0.000	0.000
134	B	155	PHE	0	-0.028	-0.006	41.419	0.238	0.238	0.000	0.000	0.000	0.000
135	B	156	LEU	0	0.025	0.000	41.366	-0.212	-0.212	0.000	0.000	0.000	0.000
136	B	157	ASN	0	0.021	-0.006	40.778	0.340	0.340	0.000	0.000	0.000	0.000
137	B	158	ASN	0	-0.026	-0.035	39.010	-0.306	-0.306	0.000	0.000	0.000	0.000
138	B	159	PHE	0	0.017	0.027	37.673	-0.156	-0.156	0.000	0.000	0.000	0.000
139	B	160	TYR	0	0.031	0.005	32.792	0.198	0.198	0.000	0.000	0.000	0.000
140	B	161	PRO	0	0.025	0.012	35.792	-0.238	-0.238	0.000	0.000	0.000	0.000
141	B	162	LYS	1	0.913	0.955	29.808	-10.406	-10.406	0.000	0.000	0.000	0.000
142	B	163	ASP	-1	-0.903	-0.946	35.173	8.849	8.849	0.000	0.000	0.000	0.000
143	B	164	ILE	0	-0.035	-0.016	37.131	-0.252	-0.252	0.000	0.000	0.000	0.000
144	B	165	ASN	0	-0.043	-0.022	39.448	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	166	VAL	0	0.034	0.010	41.331	-0.145	-0.145	0.000	0.000	0.000	0.000
146	B	167	LYS	1	0.825	0.917	43.878	-6.588	-6.588	0.000	0.000	0.000	0.000
147	B	168	TRP	0	0.045	0.001	44.107	-0.190	-0.190	0.000	0.000	0.000	0.000
148	B	169	LYS	1	0.792	0.867	48.257	-6.044	-6.044	0.000	0.000	0.000	0.000
149	B	170	ILE	0	0.014	0.003	50.761	0.035	0.035	0.000	0.000	0.000	0.000
150	B	171	ASP	-1	-0.783	-0.888	54.157	5.488	5.488	0.000	0.000	0.000	0.000
151	B	172	GLY	0	0.005	0.009	56.562	-0.081	-0.081	0.000	0.000	0.000	0.000
152	B	173	SER	0	-0.013	0.000	53.690	0.024	0.024	0.000	0.000	0.000	0.000
153	B	174	GLU	-1	-0.804	-0.882	47.635	6.705	6.705	0.000	0.000	0.000	0.000
154	B	175	ARG	1	0.796	0.875	47.901	-6.528	-6.528	0.000	0.000	0.000	0.000
155	B	176	GLN	0	0.016	-0.002	43.500	0.243	0.243	0.000	0.000	0.000	0.000
156	B	177	ASN	0	-0.009	-0.016	43.916	0.130	0.130	0.000	0.000	0.000	0.000
157	B	178	GLY	0	0.086	0.042	43.079	-0.162	-0.162	0.000	0.000	0.000	0.000
158	B	179	VAL	0	-0.038	0.003	41.192	0.041	0.041	0.000	0.000	0.000	0.000
159	B	180	LEU	0	-0.006	0.007	36.705	0.203	0.203	0.000	0.000	0.000	0.000
160	B	181	ASN	0	0.017	0.019	37.188	-0.239	-0.239	0.000	0.000	0.000	0.000
161	B	182	SER	0	-0.001	-0.001	33.642	0.356	0.356	0.000	0.000	0.000	0.000
162	B	183	TRP	0	0.018	-0.003	32.696	-0.171	-0.171	0.000	0.000	0.000	0.000
163	B	184	THR	0	0.002	-0.014	32.172	0.167	0.167	0.000	0.000	0.000	0.000
164	B	185	ASP	-1	-0.783	-0.894	26.560	11.672	11.672	0.000	0.000	0.000	0.000
165	B	186	GLN	0	-0.048	-0.031	29.776	-0.109	-0.109	0.000	0.000	0.000	0.000
166	B	187	ASP	-1	-0.783	-0.872	31.505	8.831	8.831	0.000	0.000	0.000	0.000
167	B	188	SER	0	0.013	-0.006	31.391	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	189	LYS	1	0.785	0.881	33.092	-8.273	-8.273	0.000	0.000	0.000	0.000
169	B	190	ASP	-1	-0.789	-0.883	36.640	8.116	8.116	0.000	0.000	0.000	0.000
170	B	191	SER	0	0.015	0.008	33.260	-0.157	-0.157	0.000	0.000	0.000	0.000
171	B	192	THR	0	-0.093	-0.039	34.870	0.045	0.045	0.000	0.000	0.000	0.000
172	B	193	TYR	0	-0.058	-0.055	29.776	0.365	0.365	0.000	0.000	0.000	0.000
173	B	194	SER	0	0.049	0.033	35.723	-0.394	-0.394	0.000	0.000	0.000	0.000
174	B	195	MET	0	-0.069	-0.014	36.100	0.280	0.280	0.000	0.000	0.000	0.000
175	B	196	SER	0	-0.007	0.009	37.248	-0.241	-0.241	0.000	0.000	0.000	0.000
176	B	197	SER	0	0.019	-0.007	38.795	0.111	0.111	0.000	0.000	0.000	0.000
177	B	198	THR	0	0.027	0.001	40.143	-0.226	-0.226	0.000	0.000	0.000	0.000
178	B	199	LEU	0	0.001	0.025	42.301	0.116	0.116	0.000	0.000	0.000	0.000
179	B	200	THR	0	-0.020	-0.011	42.770	-0.125	-0.125	0.000	0.000	0.000	0.000
180	B	201	LEU	0	-0.057	-0.019	45.114	-0.013	-0.013	0.000	0.000	0.000	0.000
181	B	202	THR	0	0.044	0.007	48.245	0.086	0.086	0.000	0.000	0.000	0.000
182	B	203	LYS	1	0.869	0.939	50.380	-5.751	-5.751	0.000	0.000	0.000	0.000
183	B	204	ASP	-1	-0.781	-0.879	53.207	5.914	5.914	0.000	0.000	0.000	0.000
184	B	205	GLU	-1	-0.805	-0.903	51.294	5.968	5.968	0.000	0.000	0.000	0.000
185	B	206	TYR	0	0.014	-0.002	52.194	-0.066	-0.066	0.000	0.000	0.000	0.000
186	B	207	GLU	-1	-0.873	-0.958	54.058	5.542	5.542	0.000	0.000	0.000	0.000
187	B	208	ARG	1	0.802	0.910	54.115	-5.920	-5.920	0.000	0.000	0.000	0.000
188	B	209	HIS	1	0.791	0.911	54.977	-5.770	-5.770	0.000	0.000	0.000	0.000
189	B	210	ASN	0	-0.017	-0.021	58.377	0.018	0.018	0.000	0.000	0.000	0.000
190	B	211	SER	0	0.023	0.030	57.148	0.015	0.015	0.000	0.000	0.000	0.000
191	B	212	TYR	0	-0.030	-0.026	51.903	0.115	0.115	0.000	0.000	0.000	0.000
192	B	213	THR	0	0.013	-0.015	52.174	-0.042	-0.042	0.000	0.000	0.000	0.000
193	B	215	GLU	-1	-0.797	-0.895	48.278	6.045	6.045	0.000	0.000	0.000	0.000
194	B	216	ALA	0	0.021	0.014	44.975	0.135	0.135	0.000	0.000	0.000	0.000
195	B	217	THR	0	-0.011	0.001	45.144	-0.169	-0.169	0.000	0.000	0.000	0.000
196	B	218	HIS	0	0.061	0.022	39.705	-0.016	-0.016	0.000	0.000	0.000	0.000
197	B	219	LYS	1	0.871	0.929	40.404	-7.544	-7.544	0.000	0.000	0.000	0.000
198	B	220	THR	0	-0.033	-0.034	43.612	-0.075	-0.075	0.000	0.000	0.000	0.000
199	B	221	SER	0	-0.033	-0.025	46.047	-0.184	-0.184	0.000	0.000	0.000	0.000
200	B	222	THR	0	0.001	0.002	48.604	0.082	0.082	0.000	0.000	0.000	0.000
201	B	223	SER	0	-0.012	0.008	50.861	-0.091	-0.091	0.000	0.000	0.000	0.000
202	B	224	PRO	0	0.014	0.007	49.091	0.056	0.056	0.000	0.000	0.000	0.000
203	B	225	ILE	0	0.014	0.010	47.581	-0.150	-0.150	0.000	0.000	0.000	0.000
204	B	226	VAL	0	0.016	0.011	49.387	0.121	0.121	0.000	0.000	0.000	0.000
205	B	227	LYS	1	0.847	0.930	50.198	-6.272	-6.272	0.000	0.000	0.000	0.000
206	B	228	SER	0	0.049	0.019	52.056	0.080	0.080	0.000	0.000	0.000	0.000
207	B	229	PHE	0	-0.025	0.002	51.625	-0.040	-0.040	0.000	0.000	0.000	0.000
208	B	230	ASN	0	0.010	-0.004	56.419	0.070	0.070	0.000	0.000	0.000	0.000
209	B	231	ARG	1	0.850	0.927	56.668	-5.478	-5.478	0.000	0.000	0.000	0.000
210	B	232	ASN	0	-0.004	0.011	58.731	0.056	0.056	0.000	0.000	0.000	0.000
211	B	233	GLU	-1	-0.943	-0.960	61.361	4.844	4.844	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:21:ASP)