FMO DATABASE

FMODB ID: 177ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2704344.150371
FMO2-HF: Nuclear repulsion	2617007.868706
FMO2-HF: Total energy	-87336.281664
FMO2-MP2: Total energy	-87589.586208

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.
-0.708	3.578	0.26	-2.065	-2.481	-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 : 0.053 / q_NPA : 0.031

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	-0.001	-0.006	3.809	0.507	2.115	-0.012	-0.786	-0.809	0.003
4	A	432	ARG	1	0.803	0.888	6.258	1.153	1.153	0.000	0.000	0.000	0.000
5	A	433	VAL	0	-0.031	-0.019	9.986	0.060	0.060	0.000	0.000	0.000	0.000
6	A	434	LEU	0	0.005	0.008	12.005	0.029	0.029	0.000	0.000	0.000	0.000
7	A	435	LEU	0	-0.014	-0.012	14.487	0.043	0.043	0.000	0.000	0.000	0.000
8	A	436	THR	0	0.043	0.029	17.659	0.036	0.036	0.000	0.000	0.000	0.000
9	A	437	VAL	0	0.027	0.012	21.196	0.003	0.003	0.000	0.000	0.000	0.000
10	A	438	GLY	0	0.044	0.011	23.397	0.022	0.022	0.000	0.000	0.000	0.000
11	A	439	SER	0	-0.015	-0.003	25.333	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	440	ILE	0	0.029	0.018	27.644	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	441	MET	0	-0.048	0.006	25.666	0.004	0.004	0.000	0.000	0.000	0.000
14	A	442	SER	0	0.067	0.039	29.572	0.001	0.001	0.000	0.000	0.000	0.000
15	A	443	PRO	0	-0.038	-0.019	31.146	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	444	ASN	0	0.012	0.014	28.680	0.011	0.011	0.000	0.000	0.000	0.000
17	A	445	SER	0	0.014	-0.030	32.479	0.006	0.006	0.000	0.000	0.000	0.000
18	A	446	ALA	0	0.020	0.001	32.765	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	447	ASP	-1	-0.845	-0.882	33.764	-0.126	-0.126	0.000	0.000	0.000	0.000
20	A	448	ARG	1	0.838	0.914	35.367	0.127	0.127	0.000	0.000	0.000	0.000
21	A	449	GLN	0	0.003	0.005	33.902	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	450	VAL	0	-0.026	-0.002	27.345	0.003	0.003	0.000	0.000	0.000	0.000
23	A	451	TRP	0	-0.029	-0.031	30.820	0.004	0.004	0.000	0.000	0.000	0.000
24	A	452	LEU	0	-0.030	-0.022	25.242	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	453	ASN	0	-0.060	-0.050	26.528	0.028	0.028	0.000	0.000	0.000	0.000
26	A	454	LYS	1	0.845	0.929	27.653	0.118	0.118	0.000	0.000	0.000	0.000
27	A	455	THR	0	0.015	0.003	29.468	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	456	LEU	0	-0.011	-0.017	25.897	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	457	THR	0	0.019	0.016	29.033	0.006	0.006	0.000	0.000	0.000	0.000
30	A	458	ALA	0	-0.018	-0.014	30.774	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	459	PRO	0	-0.001	0.010	32.844	0.008	0.008	0.000	0.000	0.000	0.000
32	A	460	GLY	0	0.020	0.000	35.139	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	461	THR	0	-0.002	-0.002	37.642	0.000	0.000	0.000	0.000	0.000	0.000
34	A	462	ASN	0	0.048	0.022	34.491	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	463	SER	0	0.072	0.043	32.456	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	464	ASN	0	-0.017	-0.020	28.843	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	465	ASP	-1	-0.902	-0.941	29.667	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	466	ASN	0	-0.009	-0.007	30.317	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	467	LEU	0	-0.027	0.000	26.615	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	468	VAL	0	0.013	0.006	21.762	0.008	0.008	0.000	0.000	0.000	0.000
41	A	469	LYS	1	0.885	0.946	21.801	0.071	0.071	0.000	0.000	0.000	0.000
42	A	470	ILE	0	-0.010	0.008	15.260	0.014	0.014	0.000	0.000	0.000	0.000
43	A	471	ALA	0	-0.004	-0.027	17.499	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	472	HIS	0	0.070	0.020	12.573	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	473	ASP	-1	-0.933	-0.963	15.802	0.138	0.138	0.000	0.000	0.000	0.000
46	A	474	LEU	0	0.011	0.004	16.227	0.016	0.016	0.000	0.000	0.000	0.000
47	A	475	GLY	0	-0.025	-0.015	19.034	0.000	0.000	0.000	0.000	0.000	0.000
48	A	476	HIS	0	-0.038	-0.010	17.050	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	477	TYR	0	0.040	0.012	18.261	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	478	LEU	0	-0.010	0.016	16.831	0.004	0.004	0.000	0.000	0.000	0.000
51	A	479	ILE	0	-0.019	-0.007	19.961	0.011	0.011	0.000	0.000	0.000	0.000
52	A	480	MET	0	-0.004	0.012	21.534	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	481	GLN	0	0.032	0.039	22.443	0.009	0.009	0.000	0.000	0.000	0.000
54	A	482	GLY	0	0.065	0.036	22.898	0.022	0.022	0.000	0.000	0.000	0.000
55	A	483	PHE	0	-0.007	-0.033	22.204	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	484	MET	0	0.028	0.018	21.762	0.008	0.008	0.000	0.000	0.000	0.000
57	A	485	HIS	1	0.799	0.876	21.668	0.182	0.182	0.000	0.000	0.000	0.000
58	A	486	ILE	0	-0.050	-0.023	17.867	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	487	LYS	1	0.853	0.923	21.152	0.229	0.229	0.000	0.000	0.000	0.000
60	A	488	THR	0	-0.021	-0.022	18.938	0.027	0.027	0.000	0.000	0.000	0.000
61	A	489	VAL	0	-0.007	0.002	13.140	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	490	GLU	-1	-0.858	-0.900	14.761	-0.317	-0.317	0.000	0.000	0.000	0.000
63	A	491	TRP	0	-0.018	-0.023	8.996	-0.215	-0.215	0.000	0.000	0.000	0.000
64	A	492	TYR	0	-0.055	-0.045	10.325	0.160	0.160	0.000	0.000	0.000	0.000
65	A	493	THR	0	-0.003	-0.015	7.763	-0.381	-0.381	0.000	0.000	0.000	0.000
66	A	494	PRO	0	0.038	0.006	6.831	0.112	0.112	0.000	0.000	0.000	0.000
67	A	495	ASP	-1	-0.867	-0.903	9.833	-0.345	-0.345	0.000	0.000	0.000	0.000
68	A	496	PHE	0	-0.035	-0.026	12.168	0.070	0.070	0.000	0.000	0.000	0.000
69	A	497	GLN	0	0.009	0.014	11.763	0.120	0.120	0.000	0.000	0.000	0.000
70	A	498	PRO	0	0.022	0.001	12.056	-0.113	-0.113	0.000	0.000	0.000	0.000
71	A	499	SER	0	-0.003	0.004	7.973	0.052	0.052	0.000	0.000	0.000	0.000
72	A	500	ARG	1	0.910	0.952	9.545	-0.425	-0.425	0.000	0.000	0.000	0.000
73	A	501	ASP	-1	-0.828	-0.918	9.052	-0.435	-0.435	0.000	0.000	0.000	0.000
74	A	502	PRO	0	-0.041	0.005	6.061	0.221	0.221	0.000	0.000	0.000	0.000
75	A	503	THR	0	0.006	-0.008	7.937	0.051	0.051	0.000	0.000	0.000	0.000
76	A	504	PRO	0	-0.051	-0.029	8.456	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	505	ILE	0	-0.013	-0.005	6.800	0.177	0.177	0.000	0.000	0.000	0.000
78	A	506	ALA	0	0.021	0.004	8.979	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	507	GLY	0	0.020	0.016	10.611	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	508	MET	0	-0.054	-0.005	10.458	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	509	SER	0	-0.042	-0.023	13.327	0.032	0.032	0.000	0.000	0.000	0.000
82	A	510	VAL	0	0.019	0.011	16.320	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	511	MET	0	-0.021	0.006	19.010	0.031	0.031	0.000	0.000	0.000	0.000
84	A	512	VAL	0	0.025	0.006	22.227	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	513	ASN	0	-0.058	-0.040	25.828	0.017	0.017	0.000	0.000	0.000	0.000
86	A	514	ILE	0	0.016	0.013	26.482	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	515	THR	0	-0.043	-0.015	25.543	0.014	0.014	0.000	0.000	0.000	0.000
88	A	516	LYS	1	0.942	0.948	16.191	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	517	LYS	1	0.882	0.938	21.828	0.080	0.080	0.000	0.000	0.000	0.000
90	A	518	ALA	0	0.016	0.012	18.759	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	519	ASP	-1	-0.800	-0.880	14.215	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	520	VAL	0	-0.011	-0.016	10.916	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	521	TYR	0	0.027	0.008	9.769	0.090	0.090	0.000	0.000	0.000	0.000
94	A	522	PHE	0	0.022	0.019	7.924	-0.195	-0.195	0.000	0.000	0.000	0.000
95	A	523	MET	0	-0.033	0.000	7.785	0.448	0.448	0.000	0.000	0.000	0.000
96	A	524	LYS	1	0.916	0.971	8.303	1.385	1.385	0.000	0.000	0.000	0.000
97	A	525	GLN	0	-0.001	-0.010	10.721	0.196	0.196	0.000	0.000	0.000	0.000
98	A	526	PHE	0	-0.032	-0.007	13.523	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	527	LYS	1	0.860	0.933	15.238	0.484	0.484	0.000	0.000	0.000	0.000
100	A	528	ASN	0	-0.011	0.003	18.552	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	529	SER	0	0.022	0.010	21.948	0.022	0.022	0.000	0.000	0.000	0.000
102	A	530	TYR	0	0.022	0.015	24.806	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	531	THR	0	0.039	0.011	28.545	0.004	0.004	0.000	0.000	0.000	0.000
104	A	532	ASN	0	0.008	-0.003	31.657	0.000	0.000	0.000	0.000	0.000	0.000
105	A	533	ASN	0	0.015	0.019	28.773	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	534	ARG	1	0.953	0.989	28.348	0.158	0.158	0.000	0.000	0.000	0.000
107	A	535	HIS	1	0.835	0.893	22.814	0.200	0.200	0.000	0.000	0.000	0.000
108	A	536	GLN	0	0.012	-0.006	22.742	0.041	0.041	0.000	0.000	0.000	0.000
109	A	537	ILE	0	-0.020	-0.019	17.618	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	538	THR	0	-0.006	-0.011	18.420	0.043	0.043	0.000	0.000	0.000	0.000
111	A	539	SER	0	-0.014	-0.004	14.897	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	540	ILE	0	-0.030	-0.010	13.176	0.081	0.081	0.000	0.000	0.000	0.000
113	A	541	PHE	0	0.026	-0.007	12.548	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	542	LEU	0	0.017	0.028	12.428	0.086	0.086	0.000	0.000	0.000	0.000
115	A	543	ILE	0	-0.030	-0.027	13.434	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	544	LYS	1	0.929	0.976	15.428	0.235	0.235	0.000	0.000	0.000	0.000
117	A	545	PRO	0	-0.036	-0.021	17.972	0.025	0.025	0.000	0.000	0.000	0.000
118	A	546	LEU	0	0.000	0.000	18.772	0.007	0.007	0.000	0.000	0.000	0.000
119	A	547	ALA	0	-0.023	-0.027	22.337	0.017	0.017	0.000	0.000	0.000	0.000
120	A	548	ASP	-1	-0.832	-0.894	25.628	-0.103	-0.103	0.000	0.000	0.000	0.000
121	A	549	PHE	0	-0.081	-0.047	23.388	0.014	0.014	0.000	0.000	0.000	0.000
122	A	550	LYS	1	0.950	0.976	28.480	0.061	0.061	0.000	0.000	0.000	0.000
123	A	551	VAL	0	0.017	0.019	27.578	0.007	0.007	0.000	0.000	0.000	0.000
124	A	552	GLN	0	-0.026	-0.012	30.575	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	553	CYS	0	-0.001	-0.006	29.413	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	554	TYR	0	0.048	0.021	31.984	0.007	0.007	0.000	0.000	0.000	0.000
127	A	555	MET	0	-0.010	0.011	29.446	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	556	SER	0	0.017	-0.018	31.943	0.012	0.012	0.000	0.000	0.000	0.000
129	A	557	TYR	0	0.020	0.022	31.618	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	558	PHE	0	0.019	0.009	26.691	0.008	0.008	0.000	0.000	0.000	0.000
131	A	559	LYS	1	0.832	0.905	32.456	0.119	0.119	0.000	0.000	0.000	0.000
132	A	560	ARG	1	0.951	0.967	33.865	0.153	0.153	0.000	0.000	0.000	0.000
133	A	561	GLU	-1	-0.805	-0.869	37.402	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	562	SER	0	0.013	0.002	40.421	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	563	HIS	0	-0.076	-0.049	42.509	0.002	0.002	0.000	0.000	0.000	0.000
136	A	564	ASP	-1	-0.888	-0.926	45.311	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	565	ASN	0	-0.065	-0.055	45.854	0.001	0.001	0.000	0.000	0.000	0.000
138	A	566	ASP	-1	-0.911	-0.944	44.000	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	567	GLY	0	0.008	0.016	42.616	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	568	VAL	0	-0.058	-0.036	36.707	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	569	ALA	0	0.060	0.042	38.294	0.004	0.004	0.000	0.000	0.000	0.000
142	A	570	ASN	0	-0.050	-0.043	35.252	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	571	LEU	0	-0.010	0.004	29.567	0.006	0.006	0.000	0.000	0.000	0.000
144	A	572	THR	0	-0.001	-0.006	32.667	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	573	VAL	0	0.034	0.018	30.089	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	574	ARG	1	0.828	0.916	33.354	0.124	0.124	0.000	0.000	0.000	0.000
147	A	575	SER	0	0.061	0.029	35.723	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	576	MET	0	-0.021	0.005	37.445	0.001	0.001	0.000	0.000	0.000	0.000
149	A	577	THR	0	-0.006	0.000	34.601	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	578	SER	0	0.016	0.003	36.262	0.006	0.006	0.000	0.000	0.000	0.000
151	A	579	PRO	0	-0.027	-0.004	35.928	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	580	GLU	-1	-0.862	-0.925	33.661	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	581	THR	0	-0.083	-0.054	33.348	0.001	0.001	0.000	0.000	0.000	0.000
154	A	582	ILE	0	-0.002	0.011	26.779	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	583	ARG	1	0.927	0.940	29.667	0.105	0.105	0.000	0.000	0.000	0.000
156	A	584	PHE	0	-0.007	0.005	23.183	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	585	GLN	0	0.008	-0.006	25.587	0.007	0.007	0.000	0.000	0.000	0.000
158	A	586	VAL	0	0.014	-0.008	23.916	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	587	GLY	0	-0.013	-0.001	21.093	0.004	0.004	0.000	0.000	0.000	0.000
160	A	588	GLU	-1	-0.878	-0.910	20.946	-0.199	-0.199	0.000	0.000	0.000	0.000
161	A	589	TRP	0	0.070	0.027	13.133	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	590	TYR	0	0.046	0.000	18.328	0.029	0.029	0.000	0.000	0.000	0.000
163	A	591	LEU	0	0.002	0.018	15.897	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	592	LEU	0	-0.053	-0.030	17.401	0.056	0.056	0.000	0.000	0.000	0.000
165	A	593	THR	0	0.017	0.001	17.487	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	594	SER	0	-0.015	-0.019	18.913	0.052	0.052	0.000	0.000	0.000	0.000
167	A	595	THR	0	0.012	-0.005	19.475	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	596	THR	0	-0.030	-0.031	21.176	0.034	0.034	0.000	0.000	0.000	0.000
169	A	597	LEU	0	-0.045	-0.006	23.059	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	598	LYS	1	0.876	0.921	22.840	0.179	0.179	0.000	0.000	0.000	0.000
171	A	599	GLU	-1	-0.908	-0.962	25.485	-0.162	-0.162	0.000	0.000	0.000	0.000
172	A	600	ASN	0	-0.029	-0.026	27.627	0.009	0.009	0.000	0.000	0.000	0.000
173	A	601	ASN	0	0.004	-0.001	25.065	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	602	LEU	0	-0.007	0.001	19.808	0.007	0.007	0.000	0.000	0.000	0.000
175	A	603	PRO	0	0.009	-0.005	18.517	0.004	0.004	0.000	0.000	0.000	0.000
176	A	604	GLU	-1	-0.889	-0.935	14.877	-0.145	-0.145	0.000	0.000	0.000	0.000
177	A	605	GLY	0	0.021	0.010	13.015	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	606	TRP	0	0.002	0.001	10.255	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	607	VAL	0	-0.024	-0.012	13.357	0.085	0.085	0.000	0.000	0.000	0.000
180	A	608	TRP	0	0.066	0.026	13.247	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	609	ASP	-1	-0.840	-0.900	18.246	-0.148	-0.148	0.000	0.000	0.000	0.000
182	A	610	ARG	1	0.897	0.954	21.516	0.107	0.107	0.000	0.000	0.000	0.000
183	A	611	VAL	0	-0.041	-0.024	23.608	0.020	0.020	0.000	0.000	0.000	0.000
184	A	612	GLU	-1	-0.875	-0.939	25.726	-0.142	-0.142	0.000	0.000	0.000	0.000
185	A	613	LEU	0	0.029	0.010	25.893	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	614	LYS	1	0.952	0.992	28.905	0.153	0.153	0.000	0.000	0.000	0.000
187	A	615	SER	0	0.043	0.002	31.852	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	616	ASP	-1	-0.906	-0.943	35.226	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	617	THR	0	-0.050	-0.030	31.357	0.003	0.003	0.000	0.000	0.000	0.000
190	A	618	PRO	0	-0.051	-0.027	32.097	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	619	TYR	0	0.033	0.025	26.197	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	620	TYR	0	-0.022	-0.018	26.249	0.014	0.014	0.000	0.000	0.000	0.000
193	A	621	ALA	0	0.059	0.034	25.516	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	622	ASP	-1	-0.777	-0.834	20.975	-0.409	-0.409	0.000	0.000	0.000	0.000
195	A	623	GLN	0	0.080	0.015	17.826	0.023	0.023	0.000	0.000	0.000	0.000
196	A	624	ALA	0	0.009	0.006	17.887	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	625	LEU	0	0.001	-0.015	19.886	0.029	0.029	0.000	0.000	0.000	0.000
198	A	626	THR	0	-0.040	-0.009	22.688	0.036	0.036	0.000	0.000	0.000	0.000
199	A	627	TYR	0	-0.035	-0.011	20.009	0.034	0.034	0.000	0.000	0.000	0.000
200	A	628	PHE	0	-0.037	-0.031	21.243	0.011	0.011	0.000	0.000	0.000	0.000
201	A	629	ILE	0	0.011	0.008	26.447	0.017	0.017	0.000	0.000	0.000	0.000
202	A	630	THR	0	0.041	0.006	29.951	0.016	0.016	0.000	0.000	0.000	0.000
203	A	631	PRO	0	-0.048	-0.021	28.353	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	632	PRO	0	-0.003	0.016	24.438	0.010	0.010	0.000	0.000	0.000	0.000
205	A	633	PRO	0	0.030	0.008	27.465	0.007	0.007	0.000	0.000	0.000	0.000
206	A	634	VAL	0	-0.005	0.004	27.220	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	635	ASP	-1	-0.836	-0.924	25.749	-0.187	-0.187	0.000	0.000	0.000	0.000
208	A	636	SER	0	-0.070	-0.026	25.570	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	637	GLN	0	0.004	-0.023	20.621	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	638	ILE	0	-0.030	-0.005	18.123	0.011	0.011	0.000	0.000	0.000	0.000
211	A	639	LEU	0	-0.002	0.016	14.460	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	640	PHE	0	-0.054	-0.029	13.135	0.029	0.029	0.000	0.000	0.000	0.000
213	A	641	GLU	-1	-0.820	-0.903	9.241	-1.341	-1.341	0.000	0.000	0.000	0.000
214	A	642	GLY	0	-0.083	-0.062	8.029	0.429	0.429	0.000	0.000	0.000	0.000
215	A	643	ASN	0	-0.036	-0.012	3.337	-3.323	-2.702	0.067	-0.409	-0.280	-0.002
216	A	644	THR	0	0.007	0.000	3.002	0.540	2.597	0.205	-0.870	-1.392	-0.005

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