FMO DATABASE

FMODB ID: V5571

Calculation Name: 5KOU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KOU

Chain ID: A

ChEMBL ID:

UniProt ID: Q82446

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2703036.972834
FMO2-HF: Nuclear repulsion	2615701.41751
FMO2-HF: Total energy	-87335.555324
FMO2-MP2: Total energy	-87588.814645

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:429:GLY)

Summations of interaction energy for fragment #1(A:429:GLY)

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.
1.105	4.382	0.189	-1.468	-1.999	-0.004

Interaction energy analysis for fragmet #1(A:429:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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	A	431	LEU	0	-0.018	-0.016	3.809	0.300	1.326	-0.010	-0.410	-0.606	0.001
4	A	432	ARG	1	0.901	0.941	6.258	0.606	0.606	0.000	0.000	0.000	0.000
5	A	433	VAL	0	-0.019	-0.009	9.986	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	434	LEU	0	0.007	0.005	11.992	0.069	0.069	0.000	0.000	0.000	0.000
7	A	435	LEU	0	-0.014	-0.015	14.455	0.004	0.004	0.000	0.000	0.000	0.000
8	A	436	THR	0	0.036	0.025	17.645	0.046	0.046	0.000	0.000	0.000	0.000
9	A	437	VAL	0	0.025	0.010	21.183	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	438	GLY	0	0.044	0.012	23.382	0.016	0.016	0.000	0.000	0.000	0.000
11	A	439	SER	0	-0.021	-0.006	25.319	0.003	0.003	0.000	0.000	0.000	0.000
12	A	440	ILE	0	0.032	0.015	27.629	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	441	MET	0	-0.036	0.004	25.934	0.002	0.002	0.000	0.000	0.000	0.000
14	A	442	SER	0	0.025	0.027	29.556	0.004	0.004	0.000	0.000	0.000	0.000
15	A	443	PRO	0	0.019	0.004	31.062	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	444	ASN	0	0.013	0.007	28.593	0.016	0.016	0.000	0.000	0.000	0.000
17	A	445	SER	0	0.009	-0.021	32.465	0.001	0.001	0.000	0.000	0.000	0.000
18	A	446	ALA	0	0.031	0.006	32.752	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	447	ASP	-1	-0.904	-0.926	33.748	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	448	ARG	1	0.885	0.951	35.134	0.105	0.105	0.000	0.000	0.000	0.000
21	A	449	GLN	0	-0.002	0.001	33.817	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	450	VAL	0	-0.029	-0.006	27.322	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	451	TRP	0	-0.030	-0.033	30.746	0.007	0.007	0.000	0.000	0.000	0.000
24	A	452	LEU	0	-0.030	-0.022	25.154	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	453	ASN	0	-0.057	-0.050	26.400	0.024	0.024	0.000	0.000	0.000	0.000
26	A	454	LYS	1	0.886	0.937	27.617	0.086	0.086	0.000	0.000	0.000	0.000
27	A	455	THR	0	0.006	-0.010	29.417	0.001	0.001	0.000	0.000	0.000	0.000
28	A	456	LEU	0	-0.010	-0.013	25.952	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	457	THR	0	-0.014	0.001	29.042	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	458	ALA	0	0.036	0.019	30.893	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	459	PRO	0	-0.005	0.005	32.905	0.007	0.007	0.000	0.000	0.000	0.000
32	A	460	GLY	0	0.009	-0.005	35.236	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	461	THR	0	0.001	0.002	37.751	0.002	0.002	0.000	0.000	0.000	0.000
34	A	462	ASN	0	0.047	0.016	34.459	0.006	0.006	0.000	0.000	0.000	0.000
35	A	463	SER	0	0.058	0.036	32.583	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	464	ASN	0	0.002	-0.012	28.647	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	465	ASP	-1	-0.974	-0.989	29.806	-0.120	-0.120	0.000	0.000	0.000	0.000
38	A	466	ASN	0	0.014	0.009	30.461	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	467	LEU	0	-0.029	-0.001	26.721	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	468	VAL	0	0.014	0.008	21.838	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	469	LYS	1	0.894	0.952	21.892	0.132	0.132	0.000	0.000	0.000	0.000
42	A	470	ILE	0	0.001	0.011	15.369	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	471	ALA	0	-0.009	-0.027	17.589	0.008	0.008	0.000	0.000	0.000	0.000
44	A	472	HIS	0	0.081	0.027	12.522	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	473	ASP	-1	-0.942	-0.963	15.967	-0.172	-0.172	0.000	0.000	0.000	0.000
46	A	474	LEU	0	0.029	0.003	16.538	0.028	0.028	0.000	0.000	0.000	0.000
47	A	475	GLY	0	-0.037	-0.019	19.209	0.022	0.022	0.000	0.000	0.000	0.000
48	A	476	HIS	0	-0.028	-0.006	17.141	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	477	TYR	0	0.009	-0.007	18.335	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	478	LEU	0	-0.003	0.013	16.543	0.020	0.020	0.000	0.000	0.000	0.000
51	A	479	ILE	0	-0.019	-0.011	19.984	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	480	MET	0	-0.002	0.008	21.557	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	481	GLN	0	0.028	0.044	22.428	0.015	0.015	0.000	0.000	0.000	0.000
54	A	482	GLY	0	0.055	0.034	22.849	0.015	0.015	0.000	0.000	0.000	0.000
55	A	483	PHE	0	0.003	-0.027	22.195	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	484	MET	0	0.029	0.017	21.769	0.014	0.014	0.000	0.000	0.000	0.000
57	A	485	HIS	1	0.784	0.873	21.651	0.195	0.195	0.000	0.000	0.000	0.000
58	A	486	ILE	0	-0.035	-0.019	17.919	0.007	0.007	0.000	0.000	0.000	0.000
59	A	487	LYS	1	0.917	0.957	21.138	0.212	0.212	0.000	0.000	0.000	0.000
60	A	488	THR	0	-0.017	-0.014	18.819	0.018	0.018	0.000	0.000	0.000	0.000
61	A	489	VAL	0	0.005	0.008	12.983	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	490	GLU	-1	-0.938	-0.950	14.752	-0.274	-0.274	0.000	0.000	0.000	0.000
63	A	491	TRP	0	0.040	0.005	8.357	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	492	TYR	0	-0.013	-0.004	10.314	0.139	0.139	0.000	0.000	0.000	0.000
65	A	493	THR	0	-0.002	-0.003	7.772	-0.310	-0.310	0.000	0.000	0.000	0.000
66	A	494	PRO	0	0.047	0.012	6.813	0.039	0.039	0.000	0.000	0.000	0.000
67	A	495	ASP	-1	-0.905	-0.940	9.840	0.033	0.033	0.000	0.000	0.000	0.000
68	A	496	PHE	0	-0.044	-0.030	12.181	0.010	0.010	0.000	0.000	0.000	0.000
69	A	497	GLN	0	0.028	0.031	11.822	0.013	0.013	0.000	0.000	0.000	0.000
70	A	498	PRO	0	0.033	0.008	12.055	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	499	SER	0	0.001	0.003	7.961	0.041	0.041	0.000	0.000	0.000	0.000
72	A	500	ARG	1	0.905	0.951	9.580	0.031	0.031	0.000	0.000	0.000	0.000
73	A	501	ASP	-1	-0.873	-0.936	9.051	-0.598	-0.598	0.000	0.000	0.000	0.000
74	A	502	PRO	0	-0.044	-0.001	6.043	0.102	0.102	0.000	0.000	0.000	0.000
75	A	503	THR	0	0.006	-0.012	7.924	0.147	0.147	0.000	0.000	0.000	0.000
76	A	504	PRO	0	-0.045	-0.026	8.449	-0.187	-0.187	0.000	0.000	0.000	0.000
77	A	505	ILE	0	-0.005	-0.003	6.976	0.012	0.012	0.000	0.000	0.000	0.000
78	A	506	ALA	0	0.015	0.001	9.051	0.152	0.152	0.000	0.000	0.000	0.000
79	A	507	GLY	0	0.020	0.015	10.883	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	508	MET	0	-0.060	-0.005	10.760	0.065	0.065	0.000	0.000	0.000	0.000
81	A	509	SER	0	-0.036	-0.020	13.550	0.014	0.014	0.000	0.000	0.000	0.000
82	A	510	VAL	0	0.021	0.017	16.543	0.003	0.003	0.000	0.000	0.000	0.000
83	A	511	MET	0	-0.027	-0.005	19.192	0.017	0.017	0.000	0.000	0.000	0.000
84	A	512	VAL	0	0.040	0.018	22.417	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	513	ASN	0	-0.020	-0.010	26.007	0.009	0.009	0.000	0.000	0.000	0.000
86	A	514	ILE	0	0.015	0.008	26.707	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	515	THR	0	-0.054	-0.023	25.663	0.003	0.003	0.000	0.000	0.000	0.000
88	A	516	LYS	1	0.983	0.982	16.650	0.304	0.304	0.000	0.000	0.000	0.000
89	A	517	LYS	1	0.890	0.941	22.057	0.176	0.176	0.000	0.000	0.000	0.000
90	A	518	ALA	0	0.022	0.013	18.761	0.005	0.005	0.000	0.000	0.000	0.000
91	A	519	ASP	-1	-0.835	-0.902	14.177	-0.366	-0.366	0.000	0.000	0.000	0.000
92	A	520	VAL	0	-0.006	-0.015	11.078	0.010	0.010	0.000	0.000	0.000	0.000
93	A	521	TYR	0	0.023	0.009	9.753	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	522	PHE	0	0.016	0.019	7.991	-0.235	-0.235	0.000	0.000	0.000	0.000
95	A	523	MET	0	-0.021	0.005	7.924	0.370	0.370	0.000	0.000	0.000	0.000
96	A	524	LYS	1	0.952	0.988	8.199	0.242	0.242	0.000	0.000	0.000	0.000
97	A	525	GLN	0	-0.002	-0.019	10.562	0.133	0.133	0.000	0.000	0.000	0.000
98	A	526	PHE	0	-0.040	-0.017	13.327	0.014	0.014	0.000	0.000	0.000	0.000
99	A	527	LYS	1	0.874	0.924	14.764	0.088	0.088	0.000	0.000	0.000	0.000
100	A	528	ASN	0	-0.008	0.009	18.284	0.025	0.025	0.000	0.000	0.000	0.000
101	A	529	SER	0	0.017	0.007	21.705	0.000	0.000	0.000	0.000	0.000	0.000
102	A	530	TYR	0	0.020	0.018	24.635	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	531	THR	0	0.036	0.009	28.360	0.004	0.004	0.000	0.000	0.000	0.000
104	A	532	ASN	0	0.012	-0.002	31.429	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	533	ASN	0	0.020	0.027	28.632	0.000	0.000	0.000	0.000	0.000	0.000
106	A	534	ARG	1	0.956	0.992	28.102	0.048	0.048	0.000	0.000	0.000	0.000
107	A	535	HIS	1	0.841	0.900	22.566	0.041	0.041	0.000	0.000	0.000	0.000
108	A	536	GLN	0	0.020	-0.003	22.530	0.013	0.013	0.000	0.000	0.000	0.000
109	A	537	ILE	0	-0.019	-0.023	17.314	0.000	0.000	0.000	0.000	0.000	0.000
110	A	538	THR	0	-0.020	-0.045	18.246	0.006	0.006	0.000	0.000	0.000	0.000
111	A	539	SER	0	-0.023	-0.005	14.730	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	540	ILE	0	-0.016	-0.001	13.027	0.047	0.047	0.000	0.000	0.000	0.000
113	A	541	PHE	0	0.013	-0.012	12.610	-0.091	-0.091	0.000	0.000	0.000	0.000
114	A	542	LEU	0	0.013	0.030	12.074	0.089	0.089	0.000	0.000	0.000	0.000
115	A	543	ILE	0	-0.025	-0.025	13.418	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	544	LYS	1	0.991	1.004	16.059	0.404	0.404	0.000	0.000	0.000	0.000
117	A	545	PRO	0	-0.049	-0.028	17.959	0.000	0.000	0.000	0.000	0.000	0.000
118	A	546	LEU	0	-0.005	-0.002	18.902	0.004	0.004	0.000	0.000	0.000	0.000
119	A	547	ALA	0	-0.025	-0.026	22.327	0.019	0.019	0.000	0.000	0.000	0.000
120	A	548	ASP	-1	-0.826	-0.884	25.616	-0.171	-0.171	0.000	0.000	0.000	0.000
121	A	549	PHE	0	-0.080	-0.044	23.390	0.011	0.011	0.000	0.000	0.000	0.000
122	A	550	LYS	1	0.939	0.968	28.465	0.102	0.102	0.000	0.000	0.000	0.000
123	A	551	VAL	0	0.023	0.028	27.665	0.003	0.003	0.000	0.000	0.000	0.000
124	A	552	GLN	0	-0.033	-0.012	30.693	0.004	0.004	0.000	0.000	0.000	0.000
125	A	553	CYS	0	0.002	-0.001	29.467	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	554	TYR	0	0.049	0.018	32.029	0.007	0.007	0.000	0.000	0.000	0.000
127	A	555	MET	0	-0.015	0.007	29.727	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	556	SER	0	-0.004	-0.028	31.902	0.011	0.011	0.000	0.000	0.000	0.000
129	A	557	TYR	0	0.020	0.020	31.521	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	558	PHE	0	0.015	0.010	26.665	0.008	0.008	0.000	0.000	0.000	0.000
131	A	559	LYS	1	0.849	0.914	32.319	0.070	0.070	0.000	0.000	0.000	0.000
132	A	560	ARG	1	0.943	0.960	33.079	0.077	0.077	0.000	0.000	0.000	0.000
133	A	561	GLU	-1	-0.834	-0.881	37.214	-0.059	-0.059	0.000	0.000	0.000	0.000
134	A	562	SER	0	0.008	-0.001	40.209	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	563	HIS	0	-0.043	-0.033	41.902	0.000	0.000	0.000	0.000	0.000	0.000
136	A	564	ASP	-1	-0.896	-0.927	45.078	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	565	ASN	0	-0.066	-0.056	45.485	0.002	0.002	0.000	0.000	0.000	0.000
138	A	566	ASP	-1	-0.917	-0.945	43.696	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	567	GLY	0	0.007	0.012	42.370	0.000	0.000	0.000	0.000	0.000	0.000
140	A	568	VAL	0	-0.055	-0.034	36.478	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	569	ALA	0	0.064	0.044	38.019	0.001	0.001	0.000	0.000	0.000	0.000
142	A	570	ASN	0	-0.042	-0.036	34.949	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	571	LEU	0	-0.012	0.000	29.388	0.001	0.001	0.000	0.000	0.000	0.000
144	A	572	THR	0	-0.003	-0.005	32.471	0.000	0.000	0.000	0.000	0.000	0.000
145	A	573	VAL	0	0.041	0.020	30.040	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	574	ARG	1	0.833	0.917	33.223	0.093	0.093	0.000	0.000	0.000	0.000
147	A	575	SER	0	0.063	0.023	35.629	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	576	MET	0	-0.008	0.008	37.371	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	577	THR	0	-0.009	-0.003	34.650	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	578	SER	0	0.026	0.013	36.243	0.006	0.006	0.000	0.000	0.000	0.000
151	A	579	PRO	0	-0.024	0.001	35.931	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	580	GLU	-1	-0.866	-0.928	33.676	-0.098	-0.098	0.000	0.000	0.000	0.000
153	A	581	THR	0	-0.080	-0.052	33.427	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	582	ILE	0	0.004	0.016	26.845	0.000	0.000	0.000	0.000	0.000	0.000
155	A	583	ARG	1	0.930	0.937	29.620	0.121	0.121	0.000	0.000	0.000	0.000
156	A	584	PHE	0	-0.019	-0.002	23.204	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	585	GLN	0	0.033	-0.003	25.520	0.005	0.005	0.000	0.000	0.000	0.000
158	A	586	VAL	0	0.005	-0.013	23.885	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	587	GLY	0	-0.020	-0.008	21.096	0.008	0.008	0.000	0.000	0.000	0.000
160	A	588	GLU	-1	-0.868	-0.899	20.936	-0.243	-0.243	0.000	0.000	0.000	0.000
161	A	589	TRP	0	0.026	0.001	13.223	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	590	TYR	0	0.038	0.005	18.314	0.043	0.043	0.000	0.000	0.000	0.000
163	A	591	LEU	0	0.004	0.019	16.058	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	592	LEU	0	-0.051	-0.030	17.416	0.053	0.053	0.000	0.000	0.000	0.000
165	A	593	THR	0	0.019	0.003	17.458	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	594	SER	0	-0.013	-0.004	18.837	0.029	0.029	0.000	0.000	0.000	0.000
167	A	595	THR	0	0.022	0.005	19.369	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	596	THR	0	-0.018	-0.022	21.114	0.011	0.011	0.000	0.000	0.000	0.000
169	A	597	LEU	0	-0.044	-0.006	22.887	0.000	0.000	0.000	0.000	0.000	0.000
170	A	598	LYS	1	0.944	0.974	21.999	0.062	0.062	0.000	0.000	0.000	0.000
171	A	599	GLU	-1	-0.903	-0.958	25.302	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	600	ASN	0	-0.021	-0.024	27.429	0.005	0.005	0.000	0.000	0.000	0.000
173	A	601	ASN	0	0.003	-0.008	24.949	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	602	LEU	0	-0.017	-0.005	19.645	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	603	PRO	0	-0.017	-0.016	18.381	0.013	0.013	0.000	0.000	0.000	0.000
176	A	604	GLU	-1	-0.874	-0.931	15.761	0.174	0.174	0.000	0.000	0.000	0.000
177	A	605	GLY	0	0.014	0.013	12.836	0.000	0.000	0.000	0.000	0.000	0.000
178	A	606	TRP	0	-0.009	0.010	10.069	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	607	VAL	0	-0.030	-0.013	13.228	0.033	0.033	0.000	0.000	0.000	0.000
180	A	608	TRP	0	0.061	0.019	13.182	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	609	ASP	-1	-0.898	-0.947	18.199	-0.079	-0.079	0.000	0.000	0.000	0.000
182	A	610	ARG	1	0.893	0.957	21.440	0.120	0.120	0.000	0.000	0.000	0.000
183	A	611	VAL	0	-0.041	-0.021	23.561	0.016	0.016	0.000	0.000	0.000	0.000
184	A	612	GLU	-1	-0.952	-0.967	25.647	-0.102	-0.102	0.000	0.000	0.000	0.000
185	A	613	LEU	0	0.020	0.008	25.827	0.004	0.004	0.000	0.000	0.000	0.000
186	A	614	LYS	1	0.961	0.979	28.806	0.078	0.078	0.000	0.000	0.000	0.000
187	A	615	SER	0	0.047	0.009	31.733	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	616	ASP	-1	-0.918	-0.936	35.100	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	617	THR	0	-0.053	-0.037	31.225	0.005	0.005	0.000	0.000	0.000	0.000
190	A	618	PRO	0	-0.063	-0.033	31.945	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	619	TYR	0	0.045	0.040	26.200	0.000	0.000	0.000	0.000	0.000	0.000
192	A	620	TYR	0	-0.026	-0.022	26.048	0.010	0.010	0.000	0.000	0.000	0.000
193	A	621	ALA	0	0.055	0.034	25.299	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	622	ASP	-1	-0.775	-0.812	20.789	-0.206	-0.206	0.000	0.000	0.000	0.000
195	A	623	GLN	0	0.089	0.014	17.664	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	624	ALA	0	0.002	0.008	17.742	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	625	LEU	0	0.012	-0.017	19.707	0.007	0.007	0.000	0.000	0.000	0.000
198	A	626	THR	0	-0.042	-0.013	22.469	0.019	0.019	0.000	0.000	0.000	0.000
199	A	627	TYR	0	-0.034	-0.007	20.065	0.017	0.017	0.000	0.000	0.000	0.000
200	A	628	PHE	0	-0.042	-0.032	21.123	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	629	ILE	0	0.008	0.007	26.327	0.012	0.012	0.000	0.000	0.000	0.000
202	A	630	THR	0	0.017	-0.007	29.813	0.008	0.008	0.000	0.000	0.000	0.000
203	A	631	PRO	0	-0.036	-0.013	28.275	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	632	PRO	0	0.008	0.018	24.443	0.009	0.009	0.000	0.000	0.000	0.000
205	A	633	PRO	0	0.031	0.010	27.449	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	634	VAL	0	0.006	0.014	27.205	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	635	ASP	-1	-0.896	-0.956	25.817	-0.155	-0.155	0.000	0.000	0.000	0.000
208	A	636	SER	0	-0.091	-0.051	25.557	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	637	GLN	0	0.010	-0.015	20.651	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	638	ILE	0	-0.023	-0.003	18.130	0.018	0.018	0.000	0.000	0.000	0.000
211	A	639	LEU	0	-0.013	0.009	14.311	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	640	PHE	0	-0.067	-0.035	12.883	0.043	0.043	0.000	0.000	0.000	0.000
213	A	641	GLU	-1	-0.929	-0.965	9.240	-0.439	-0.439	0.000	0.000	0.000	0.000
214	A	642	GLY	0	-0.048	-0.049	7.809	0.340	0.340	0.000	0.000	0.000	0.000
215	A	643	ASN	0	-0.002	0.023	3.534	-0.963	-0.534	0.011	-0.305	-0.136	-0.002
216	A	644	THR	0	-0.015	-0.010	2.940	0.857	2.679	0.188	-0.753	-1.257	-0.003

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:429:GLY)