FMO DATABASE

FMODB ID: V5MJ1

Calculation Name: 5DN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DN7

Chain ID: A

ChEMBL ID:

UniProt ID: Q6A070

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	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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3195762.498201
FMO2-HF: Nuclear repulsion	3098371.647552
FMO2-HF: Total energy	-97390.850649
FMO2-MP2: Total energy	-97677.779698

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:345:LEU)

Summations of interaction energy for fragment #1(A:345:LEU)

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.
-12.656	-4.358	7.42	-4.376	-11.343	-0.035

Interaction energy analysis for fragmet #1(A:345:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.020

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	347	PHE	0	-0.037	-0.018	3.702	-2.160	-0.497	-0.003	-0.699	-0.961	0.004
4	A	348	GLU	-1	-0.898	-0.953	2.688	-2.530	-1.814	0.887	-0.421	-1.182	0.001
5	A	349	ILE	0	-0.051	-0.023	2.815	-2.497	-0.895	2.176	-0.789	-2.990	-0.014
6	A	350	ILE	0	0.007	-0.005	2.894	-2.378	-0.161	0.550	-0.853	-1.915	-0.013
7	A	351	PRO	0	0.063	0.035	2.406	-1.738	0.782	3.750	-2.337	-3.933	-0.013
8	A	352	GLN	0	0.042	0.002	3.267	-1.464	-1.961	0.061	0.724	-0.288	0.000
9	A	353	GLU	-1	-0.882	-0.925	5.448	0.268	0.268	0.000	0.000	0.000	0.000
10	A	354	LEU	0	0.066	0.046	6.447	-0.345	-0.345	0.000	0.000	0.000	0.000
11	A	355	HIS	0	-0.039	-0.034	6.168	-0.379	-0.379	0.000	0.000	0.000	0.000
12	A	356	ALA	0	0.047	0.016	8.112	-0.216	-0.216	0.000	0.000	0.000	0.000
13	A	357	ARG	1	0.770	0.833	10.848	-0.692	-0.692	0.000	0.000	0.000	0.000
14	A	358	LEU	0	-0.047	-0.017	9.106	-0.125	-0.125	0.000	0.000	0.000	0.000
15	A	359	LEU	0	-0.077	-0.044	11.783	-0.104	-0.104	0.000	0.000	0.000	0.000
16	A	360	ASP	-1	-0.809	-0.865	14.069	0.462	0.462	0.000	0.000	0.000	0.000
17	A	361	GLN	0	-0.122	-0.063	14.453	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	362	GLU	-1	-0.817	-0.902	15.199	0.339	0.339	0.000	0.000	0.000	0.000
19	A	363	ASP	-1	-0.946	-0.998	17.080	0.109	0.109	0.000	0.000	0.000	0.000
20	A	364	TYR	0	0.023	0.025	19.633	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	365	LYS	1	0.816	0.888	21.266	-0.137	-0.137	0.000	0.000	0.000	0.000
22	A	366	ASN	0	-0.043	-0.005	18.993	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	367	ARG	1	0.986	0.970	16.290	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	368	THR	0	-0.046	-0.034	15.880	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	369	GLN	0	0.032	0.028	14.534	-0.066	-0.066	0.000	0.000	0.000	0.000
26	A	370	ALA	0	0.048	0.034	12.143	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	371	VAL	0	-0.011	-0.013	11.718	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	372	GLU	-1	-0.908	-0.957	13.177	-0.177	-0.177	0.000	0.000	0.000	0.000
29	A	373	GLU	-1	-0.797	-0.884	10.091	0.281	0.281	0.000	0.000	0.000	0.000
30	A	374	LEU	0	-0.030	-0.011	7.723	-0.118	-0.118	0.000	0.000	0.000	0.000
31	A	375	LYS	1	0.950	0.974	9.774	0.015	0.015	0.000	0.000	0.000	0.000
32	A	376	GLN	0	-0.039	-0.022	11.218	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	377	LEU	0	-0.051	-0.022	4.735	-0.127	-0.050	-0.001	-0.001	-0.074	0.000
34	A	378	LEU	0	-0.028	-0.022	8.150	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	379	GLY	0	-0.013	0.012	9.800	0.011	0.011	0.000	0.000	0.000	0.000
36	A	380	LYS	1	0.869	0.933	10.030	0.411	0.411	0.000	0.000	0.000	0.000
37	A	381	PHE	0	0.086	0.040	5.940	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	382	ASN	0	0.009	-0.003	8.478	0.217	0.217	0.000	0.000	0.000	0.000
39	A	383	PRO	0	0.065	0.042	9.987	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	384	SER	0	0.037	0.023	10.917	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	385	SER	0	-0.066	-0.039	9.148	0.066	0.066	0.000	0.000	0.000	0.000
42	A	386	THR	0	-0.035	-0.004	7.456	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	387	PRO	0	0.055	0.032	8.377	0.205	0.205	0.000	0.000	0.000	0.000
44	A	388	HIS	0	0.060	0.012	11.071	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	389	ALA	0	0.022	0.004	12.388	0.006	0.006	0.000	0.000	0.000	0.000
46	A	390	SER	0	0.011	0.009	7.404	0.127	0.127	0.000	0.000	0.000	0.000
47	A	391	LEU	0	0.007	0.013	9.438	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	392	VAL	0	-0.004	0.004	11.184	0.080	0.080	0.000	0.000	0.000	0.000
49	A	393	GLY	0	-0.016	-0.010	10.864	0.087	0.087	0.000	0.000	0.000	0.000
50	A	394	PHE	0	0.022	0.006	8.529	0.082	0.082	0.000	0.000	0.000	0.000
51	A	395	ILE	0	0.039	0.012	10.464	0.119	0.119	0.000	0.000	0.000	0.000
52	A	396	SER	0	-0.034	-0.010	14.000	0.090	0.090	0.000	0.000	0.000	0.000
53	A	397	LEU	0	-0.006	-0.004	9.847	0.070	0.070	0.000	0.000	0.000	0.000
54	A	398	LEU	0	0.009	-0.004	12.655	0.070	0.070	0.000	0.000	0.000	0.000
55	A	399	TYR	0	0.003	-0.002	15.366	0.046	0.046	0.000	0.000	0.000	0.000
56	A	400	ASN	0	0.011	-0.013	16.350	0.037	0.037	0.000	0.000	0.000	0.000
57	A	401	LEU	0	-0.011	0.022	13.424	0.024	0.024	0.000	0.000	0.000	0.000
58	A	402	LEU	0	-0.078	-0.040	17.939	0.016	0.016	0.000	0.000	0.000	0.000
59	A	403	ASP	-1	-0.883	-0.941	20.972	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	404	ASP	-1	-0.859	-0.905	20.591	0.075	0.075	0.000	0.000	0.000	0.000
61	A	405	SER	0	-0.005	-0.009	22.739	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	406	ASN	0	-0.034	-0.009	22.508	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	407	PHE	0	0.048	0.001	23.608	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	408	LYS	1	0.936	0.964	23.172	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	409	VAL	0	0.052	0.045	18.210	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	410	VAL	0	0.033	0.032	19.393	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	411	HIS	0	0.005	-0.010	20.935	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	412	GLY	0	0.049	0.024	18.381	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	413	THR	0	-0.005	-0.018	15.950	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	414	LEU	0	-0.006	-0.006	17.180	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	415	GLN	0	-0.023	-0.006	18.367	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	416	VAL	0	-0.006	0.003	12.558	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	417	LEU	0	0.001	0.001	14.787	-0.063	-0.063	0.000	0.000	0.000	0.000
74	A	418	HIS	0	0.033	0.009	16.754	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	419	LEU	0	-0.018	0.004	13.465	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	420	LEU	0	0.022	0.004	11.520	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	421	VAL	0	0.008	-0.003	14.279	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	422	ILE	0	-0.107	-0.063	17.361	0.013	0.013	0.000	0.000	0.000	0.000
79	A	423	ARG	1	0.838	0.916	12.211	0.590	0.590	0.000	0.000	0.000	0.000
80	A	424	LEU	0	-0.034	-0.014	13.769	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	425	GLY	0	0.036	0.037	16.170	0.004	0.004	0.000	0.000	0.000	0.000
82	A	426	GLU	-1	-0.809	-0.915	19.700	-0.295	-0.295	0.000	0.000	0.000	0.000
83	A	427	GLN	0	-0.023	-0.010	14.266	0.000	0.000	0.000	0.000	0.000	0.000
84	A	428	VAL	0	-0.004	-0.002	18.952	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	429	GLN	0	-0.008	0.002	19.974	0.023	0.023	0.000	0.000	0.000	0.000
86	A	430	GLN	0	-0.085	-0.041	18.645	0.035	0.035	0.000	0.000	0.000	0.000
87	A	431	PHE	0	-0.006	-0.018	15.108	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	432	LEU	0	0.015	0.013	20.018	0.012	0.012	0.000	0.000	0.000	0.000
89	A	433	GLY	0	0.022	0.011	23.361	0.014	0.014	0.000	0.000	0.000	0.000
90	A	434	PRO	0	0.020	-0.003	19.295	0.015	0.015	0.000	0.000	0.000	0.000
91	A	435	VAL	0	0.044	0.034	18.810	0.013	0.013	0.000	0.000	0.000	0.000
92	A	436	ILE	0	0.025	0.016	21.131	0.018	0.018	0.000	0.000	0.000	0.000
93	A	437	ALA	0	0.001	0.004	23.391	0.016	0.016	0.000	0.000	0.000	0.000
94	A	438	ALA	0	-0.017	-0.022	20.413	0.018	0.018	0.000	0.000	0.000	0.000
95	A	439	SER	0	-0.024	-0.020	22.441	0.013	0.013	0.000	0.000	0.000	0.000
96	A	440	VAL	0	-0.016	-0.013	24.772	0.014	0.014	0.000	0.000	0.000	0.000
97	A	441	LYS	1	0.794	0.920	21.881	0.092	0.092	0.000	0.000	0.000	0.000
98	A	442	VAL	0	0.009	0.004	23.841	0.013	0.013	0.000	0.000	0.000	0.000
99	A	443	LEU	0	0.026	0.019	27.027	0.006	0.006	0.000	0.000	0.000	0.000
100	A	444	ALA	0	-0.019	0.003	30.383	0.006	0.006	0.000	0.000	0.000	0.000
101	A	445	ASP	-1	-0.884	-0.944	28.081	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	446	ASN	0	-0.037	-0.023	30.832	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	447	LYS	1	0.929	0.967	29.326	0.022	0.022	0.000	0.000	0.000	0.000
104	A	448	LEU	0	0.034	0.023	30.594	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	449	VAL	0	0.011	-0.002	26.603	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	450	ILE	0	0.023	0.022	24.928	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	451	LYS	1	0.962	0.979	26.819	0.056	0.056	0.000	0.000	0.000	0.000
108	A	452	GLN	0	-0.053	-0.043	27.590	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	453	GLU	-1	-0.851	-0.929	22.528	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	454	TYR	0	-0.011	-0.057	24.489	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	455	MET	0	-0.024	-0.006	25.966	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	456	LYS	1	0.874	0.947	23.856	0.133	0.133	0.000	0.000	0.000	0.000
113	A	457	ILE	0	0.008	0.013	21.132	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	458	PHE	0	0.032	-0.004	23.899	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	459	LEU	0	0.040	0.022	27.076	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	460	LYS	1	0.883	0.950	21.655	0.242	0.242	0.000	0.000	0.000	0.000
117	A	461	LEU	0	0.010	-0.005	22.491	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	462	MET	0	-0.048	0.012	25.462	0.002	0.002	0.000	0.000	0.000	0.000
119	A	463	LYS	1	0.891	0.964	25.829	0.180	0.180	0.000	0.000	0.000	0.000
120	A	464	GLU	-1	-0.927	-0.956	22.775	-0.247	-0.247	0.000	0.000	0.000	0.000
121	A	465	VAL	0	-0.046	-0.024	25.490	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	466	GLY	0	0.038	0.028	28.043	0.010	0.010	0.000	0.000	0.000	0.000
123	A	467	PRO	0	0.040	0.005	31.162	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	468	GLN	0	0.054	0.031	33.088	0.006	0.006	0.000	0.000	0.000	0.000
125	A	469	ARG	1	0.991	0.985	27.360	0.176	0.176	0.000	0.000	0.000	0.000
126	A	470	VAL	0	-0.010	0.005	28.211	0.002	0.002	0.000	0.000	0.000	0.000
127	A	471	LEU	0	0.012	-0.004	30.632	0.004	0.004	0.000	0.000	0.000	0.000
128	A	472	SER	0	0.013	0.004	34.001	0.005	0.005	0.000	0.000	0.000	0.000
129	A	473	LEU	0	-0.011	0.000	28.099	0.003	0.003	0.000	0.000	0.000	0.000
130	A	474	LEU	0	-0.021	-0.006	30.033	0.005	0.005	0.000	0.000	0.000	0.000
131	A	475	LEU	0	0.046	0.016	32.144	0.007	0.007	0.000	0.000	0.000	0.000
132	A	476	GLU	-1	-0.932	-0.945	33.555	-0.087	-0.087	0.000	0.000	0.000	0.000
133	A	477	ASN	0	-0.079	-0.048	30.734	0.010	0.010	0.000	0.000	0.000	0.000
134	A	478	LEU	0	0.049	0.014	34.530	0.005	0.005	0.000	0.000	0.000	0.000
135	A	479	LYS	1	0.873	0.945	36.081	0.072	0.072	0.000	0.000	0.000	0.000
136	A	480	HIS	0	0.018	0.024	31.453	0.007	0.007	0.000	0.000	0.000	0.000
137	A	481	LYS	1	1.027	1.000	35.098	0.023	0.023	0.000	0.000	0.000	0.000
138	A	482	HIS	0	-0.008	-0.013	34.639	0.002	0.002	0.000	0.000	0.000	0.000
139	A	483	SER	0	0.047	0.003	36.845	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	484	ARG	1	0.792	0.902	31.752	0.055	0.055	0.000	0.000	0.000	0.000
141	A	485	VAL	0	0.004	0.018	32.092	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	486	ARG	1	0.797	0.860	34.578	0.036	0.036	0.000	0.000	0.000	0.000
143	A	487	GLU	-1	-0.954	-0.985	37.632	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	488	GLU	-1	-0.782	-0.843	33.439	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	489	VAL	0	0.006	0.020	33.705	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	490	VAL	0	0.023	0.013	35.337	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	491	ASN	0	0.010	0.012	36.529	0.000	0.000	0.000	0.000	0.000	0.000
148	A	492	ILE	0	0.004	0.006	30.824	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	493	CYS	0	-0.002	0.004	34.559	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	494	ILE	0	-0.041	-0.009	37.060	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	495	CYS	0	-0.026	-0.011	34.024	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	496	SER	0	0.001	-0.028	33.902	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	497	LEU	0	-0.007	-0.014	35.700	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	498	LEU	0	-0.048	-0.011	38.802	0.003	0.003	0.000	0.000	0.000	0.000
155	A	499	THR	0	-0.081	-0.039	33.315	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	500	TYR	0	-0.070	-0.034	30.735	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	501	PRO	0	0.031	0.033	37.545	0.005	0.005	0.000	0.000	0.000	0.000
158	A	502	SER	0	0.009	-0.039	40.460	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	503	GLU	-1	-0.935	-0.962	41.213	-0.084	-0.084	0.000	0.000	0.000	0.000
160	A	504	ASP	-1	-0.890	-0.935	36.740	-0.112	-0.112	0.000	0.000	0.000	0.000
161	A	505	PHE	0	-0.104	-0.063	36.632	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	506	ASP	-1	-0.895	-0.950	40.249	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	507	LEU	0	0.028	-0.010	42.454	0.002	0.002	0.000	0.000	0.000	0.000
164	A	508	PRO	0	-0.005	-0.007	44.536	0.002	0.002	0.000	0.000	0.000	0.000
165	A	509	LYS	1	0.986	1.020	38.500	0.092	0.092	0.000	0.000	0.000	0.000
166	A	510	LEU	0	0.029	0.023	38.950	0.001	0.001	0.000	0.000	0.000	0.000
167	A	511	SER	0	-0.040	-0.037	42.387	0.003	0.003	0.000	0.000	0.000	0.000
168	A	512	PHE	0	-0.017	-0.024	45.583	0.004	0.004	0.000	0.000	0.000	0.000
169	A	513	ASP	-1	-0.906	-0.943	40.172	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	514	LEU	0	-0.055	-0.049	40.030	0.001	0.001	0.000	0.000	0.000	0.000
171	A	515	ALA	0	0.019	0.014	43.208	0.002	0.002	0.000	0.000	0.000	0.000
172	A	516	PRO	0	0.034	0.017	43.935	0.003	0.003	0.000	0.000	0.000	0.000
173	A	517	ALA	0	-0.032	-0.009	42.559	0.002	0.002	0.000	0.000	0.000	0.000
174	A	518	LEU	0	-0.015	-0.022	44.577	0.002	0.002	0.000	0.000	0.000	0.000
175	A	519	VAL	0	0.010	0.020	47.892	0.002	0.002	0.000	0.000	0.000	0.000
176	A	520	ASP	-1	-0.738	-0.811	43.249	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	521	SER	0	0.047	0.017	45.506	0.002	0.002	0.000	0.000	0.000	0.000
178	A	522	LYS	1	0.874	0.922	43.194	0.026	0.026	0.000	0.000	0.000	0.000
179	A	523	ARG	1	0.988	0.982	45.963	0.023	0.023	0.000	0.000	0.000	0.000
180	A	524	ARG	1	0.983	0.984	41.903	0.028	0.028	0.000	0.000	0.000	0.000
181	A	525	VAL	0	0.019	0.035	41.143	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	526	ARG	1	0.918	0.972	43.399	0.028	0.028	0.000	0.000	0.000	0.000
183	A	527	GLN	0	-0.037	-0.033	46.046	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	528	ALA	0	0.063	0.041	41.466	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	529	ALA	0	0.030	0.008	43.575	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	530	LEU	0	-0.002	-0.001	44.956	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	531	GLU	-1	-0.765	-0.875	44.354	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	532	ALA	0	-0.001	-0.001	42.501	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	533	PHE	0	0.023	0.001	44.110	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	534	ALA	0	-0.018	0.006	47.443	0.000	0.000	0.000	0.000	0.000	0.000
191	A	535	VAL	0	0.015	-0.003	42.590	0.000	0.000	0.000	0.000	0.000	0.000
192	A	536	LEU	0	-0.005	0.008	43.296	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	537	ALA	0	0.028	0.003	46.398	0.000	0.000	0.000	0.000	0.000	0.000
194	A	538	SER	0	-0.078	-0.045	47.749	0.001	0.001	0.000	0.000	0.000	0.000
195	A	539	SER	0	-0.049	-0.012	44.825	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	540	MET	0	-0.030	0.003	46.922	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	541	GLY	0	0.035	0.042	49.324	0.001	0.001	0.000	0.000	0.000	0.000
198	A	542	SER	0	0.022	-0.025	52.178	0.001	0.001	0.000	0.000	0.000	0.000
199	A	543	GLY	0	-0.043	-0.011	55.390	0.002	0.002	0.000	0.000	0.000	0.000
200	A	544	LYS	1	0.915	0.952	51.372	0.057	0.057	0.000	0.000	0.000	0.000
201	A	545	THR	0	0.108	0.055	52.741	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	546	ASN	0	-0.014	-0.010	54.335	0.001	0.001	0.000	0.000	0.000	0.000
203	A	547	VAL	0	-0.006	-0.002	50.195	0.001	0.001	0.000	0.000	0.000	0.000
204	A	548	LEU	0	0.035	0.024	48.478	0.000	0.000	0.000	0.000	0.000	0.000
205	A	549	PHE	0	0.016	-0.010	51.827	0.001	0.001	0.000	0.000	0.000	0.000
206	A	550	LYS	1	0.980	0.997	53.351	0.046	0.046	0.000	0.000	0.000	0.000
207	A	551	ALA	0	0.019	0.021	48.951	0.001	0.001	0.000	0.000	0.000	0.000
208	A	552	VAL	0	-0.015	-0.013	50.923	0.000	0.000	0.000	0.000	0.000	0.000
209	A	553	ASP	-1	-0.872	-0.939	52.715	-0.034	-0.034	0.000	0.000	0.000	0.000
210	A	554	THR	0	-0.148	-0.083	50.099	0.000	0.000	0.000	0.000	0.000	0.000
211	A	555	VAL	0	-0.060	-0.033	48.385	0.000	0.000	0.000	0.000	0.000	0.000
212	A	556	GLU	-1	-0.793	-0.871	51.658	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	557	LEU	0	0.004	0.019	55.089	0.001	0.001	0.000	0.000	0.000	0.000
214	A	558	GLN	0	-0.068	-0.066	58.422	0.002	0.002	0.000	0.000	0.000	0.000
215	A	559	ASP	-1	-0.918	-0.936	56.774	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	560	ASN	0	-0.103	-0.065	56.515	0.003	0.003	0.000	0.000	0.000	0.000
217	A	561	GLY	0	0.007	0.017	59.379	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	562	ASP	-1	-0.951	-0.967	60.937	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	563	GLY	0	0.023	-0.003	58.054	0.001	0.001	0.000	0.000	0.000	0.000
220	A	564	VAL	0	-0.059	-0.043	52.323	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	565	MET	0	0.033	0.026	54.866	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	566	ASN	0	0.019	0.005	57.069	0.000	0.000	0.000	0.000	0.000	0.000
223	A	567	ALA	0	0.006	0.003	53.992	0.000	0.000	0.000	0.000	0.000	0.000
224	A	568	VAL	0	0.021	0.013	51.642	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	569	GLN	0	-0.007	-0.014	54.020	0.000	0.000	0.000	0.000	0.000	0.000
226	A	570	ALA	0	-0.010	0.010	56.693	0.000	0.000	0.000	0.000	0.000	0.000
227	A	571	ARG	1	0.732	0.820	48.366	0.043	0.043	0.000	0.000	0.000	0.000
228	A	572	LEU	0	-0.009	-0.011	51.459	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	573	ALA	0	-0.014	0.004	54.285	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	574	ARG	1	0.890	0.955	54.086	0.031	0.031	0.000	0.000	0.000	0.000
231	A	575	LYS	1	0.954	0.989	53.503	0.041	0.041	0.000	0.000	0.000	0.000
232	A	576	THR	0	-0.001	-0.003	50.804	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	577	LEU	0	0.052	0.030	46.327	0.000	0.000	0.000	0.000	0.000	0.000
234	A	578	PRO	0	0.001	0.020	42.837	0.001	0.001	0.000	0.000	0.000	0.000
235	A	579	ARG	1	0.922	0.955	40.728	0.058	0.058	0.000	0.000	0.000	0.000
236	A	580	LEU	0	0.026	0.011	35.598	0.001	0.001	0.000	0.000	0.000	0.000
237	A	581	THR	0	-0.055	-0.030	35.918	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	582	GLU	-1	-0.861	-0.930	33.117	-0.087	-0.087	0.000	0.000	0.000	0.000
239	A	583	GLN	0	-0.067	-0.037	31.663	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	584	GLY	0	0.045	0.031	31.552	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	585	PHE	0	-0.074	-0.049	31.168	0.002	0.002	0.000	0.000	0.000	0.000
242	A	586	VAL	0	0.056	0.032	35.458	0.001	0.001	0.000	0.000	0.000	0.000
243	A	587	GLU	-1	-0.926	-0.955	38.743	-0.050	-0.050	0.000	0.000	0.000	0.000
244	A	588	TYR	0	-0.061	-0.073	41.026	0.000	0.000	0.000	0.000	0.000	0.000
245	A	589	ALA	0	-0.011	0.007	44.935	0.001	0.001	0.000	0.000	0.000	0.000
246	A	590	ILE	0	-0.041	-0.031	48.200	0.003	0.003	0.000	0.000	0.000	0.000
247	A	591	LEU	0	-0.017	0.010	49.601	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	592	MET	0	0.005	-0.008	51.125	0.001	0.001	0.000	0.000	0.000	0.000
249	A	593	PRO	0	-0.027	-0.017	53.616	0.000	0.000	0.000	0.000	0.000	0.000
250	A	594	SER	0	0.011	0.022	53.060	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:345:LEU)