FMO DATABASE

FMODB ID: G61Z1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3200945.602957
FMO2-HF: Nuclear repulsion	3103552.314371
FMO2-HF: Total energy	-97393.288586
FMO2-MP2: Total energy	-97680.016962

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.
-11.139	-3.674	8.213	-4.715	-10.968	-0.038

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 : -0.021 / q_NPA : -0.016

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	-0.012	-0.022	3.799	-2.058	-0.548	-0.001	-0.647	-0.862	0.003
4	A	348	GLU	-1	-0.818	-0.894	2.364	-1.932	-1.404	1.644	-0.852	-1.321	0.001
5	A	349	ILE	0	-0.032	-0.004	2.833	-2.134	-0.656	1.277	-0.401	-2.355	-0.013
6	A	350	ILE	0	-0.005	-0.007	3.004	-2.556	-0.216	0.471	-0.965	-1.846	-0.011
7	A	351	PRO	0	0.025	0.018	2.360	-2.133	0.071	4.776	-2.751	-4.230	-0.018
8	A	352	GLN	0	0.052	0.007	3.105	-0.641	-1.335	0.047	0.906	-0.260	0.000
9	A	353	GLU	-1	-0.791	-0.893	5.475	0.252	0.252	0.000	0.000	0.000	0.000
10	A	354	LEU	0	0.011	0.016	6.228	-0.244	-0.244	0.000	0.000	0.000	0.000
11	A	355	HIS	0	-0.002	0.009	6.014	-0.298	-0.298	0.000	0.000	0.000	0.000
12	A	356	ALA	0	0.068	0.029	7.948	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	357	ARG	1	0.692	0.816	10.243	-0.433	-0.433	0.000	0.000	0.000	0.000
14	A	358	LEU	0	-0.015	-0.006	9.112	-0.086	-0.086	0.000	0.000	0.000	0.000
15	A	359	LEU	0	-0.039	-0.012	11.362	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	360	ASP	-1	-0.863	-0.935	13.923	0.327	0.327	0.000	0.000	0.000	0.000
17	A	361	GLN	0	-0.047	-0.029	14.405	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	362	GLU	-1	-0.812	-0.881	14.783	0.187	0.187	0.000	0.000	0.000	0.000
19	A	363	ASP	-1	-0.899	-0.960	16.695	0.031	0.031	0.000	0.000	0.000	0.000
20	A	364	TYR	0	0.024	0.018	19.494	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	365	LYS	1	0.836	0.915	21.094	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	366	ASN	0	-0.044	-0.030	18.565	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	367	ARG	1	0.854	0.901	16.279	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	368	THR	0	-0.036	-0.035	15.812	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	369	GLN	0	-0.030	-0.005	14.373	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	370	ALA	0	0.067	0.033	11.895	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	371	VAL	0	-0.016	-0.016	11.319	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	372	GLU	-1	-0.815	-0.885	12.878	-0.254	-0.254	0.000	0.000	0.000	0.000
29	A	373	GLU	-1	-0.791	-0.870	9.722	0.061	0.061	0.000	0.000	0.000	0.000
30	A	374	LEU	0	-0.011	-0.003	7.301	-0.126	-0.126	0.000	0.000	0.000	0.000
31	A	375	LYS	1	0.799	0.883	9.255	0.066	0.066	0.000	0.000	0.000	0.000
32	A	376	GLN	0	-0.020	-0.017	11.243	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	377	LEU	0	-0.044	-0.011	4.391	-0.117	-0.018	-0.001	-0.005	-0.094	0.000
34	A	378	LEU	0	0.012	-0.008	8.095	-0.112	-0.112	0.000	0.000	0.000	0.000
35	A	379	GLY	0	-0.011	0.011	9.790	0.041	0.041	0.000	0.000	0.000	0.000
36	A	380	LYS	1	0.863	0.919	9.622	0.460	0.460	0.000	0.000	0.000	0.000
37	A	381	PHE	0	0.062	0.048	5.968	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	382	ASN	0	0.011	0.008	8.216	0.194	0.194	0.000	0.000	0.000	0.000
39	A	383	PRO	0	0.058	0.040	9.942	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	384	SER	0	0.016	0.016	11.057	0.007	0.007	0.000	0.000	0.000	0.000
41	A	385	SER	0	-0.054	-0.023	9.395	0.089	0.089	0.000	0.000	0.000	0.000
42	A	386	THR	0	-0.004	0.003	7.554	-0.121	-0.121	0.000	0.000	0.000	0.000
43	A	387	PRO	0	0.023	0.029	8.455	0.173	0.173	0.000	0.000	0.000	0.000
44	A	388	HIS	0	0.068	0.009	11.270	-0.106	-0.106	0.000	0.000	0.000	0.000
45	A	389	ALA	0	0.015	0.004	12.576	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	390	SER	0	-0.026	-0.028	7.528	0.131	0.131	0.000	0.000	0.000	0.000
47	A	391	LEU	0	0.000	0.012	9.601	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	392	VAL	0	0.012	0.005	11.348	0.051	0.051	0.000	0.000	0.000	0.000
49	A	393	GLY	0	-0.015	-0.007	11.405	0.065	0.065	0.000	0.000	0.000	0.000
50	A	394	PHE	0	0.028	0.006	8.256	0.049	0.049	0.000	0.000	0.000	0.000
51	A	395	ILE	0	0.024	0.004	10.490	0.099	0.099	0.000	0.000	0.000	0.000
52	A	396	SER	0	-0.021	-0.003	14.132	0.074	0.074	0.000	0.000	0.000	0.000
53	A	397	LEU	0	0.010	0.014	9.796	0.062	0.062	0.000	0.000	0.000	0.000
54	A	398	LEU	0	0.002	-0.003	12.294	0.059	0.059	0.000	0.000	0.000	0.000
55	A	399	TYR	0	0.017	-0.002	15.106	0.047	0.047	0.000	0.000	0.000	0.000
56	A	400	ASN	0	-0.039	-0.029	16.604	0.053	0.053	0.000	0.000	0.000	0.000
57	A	401	LEU	0	0.000	0.010	13.393	0.024	0.024	0.000	0.000	0.000	0.000
58	A	402	LEU	0	-0.080	-0.036	17.866	0.013	0.013	0.000	0.000	0.000	0.000
59	A	403	ASP	-1	-0.855	-0.911	20.976	-0.071	-0.071	0.000	0.000	0.000	0.000
60	A	404	ASP	-1	-0.843	-0.901	20.622	0.012	0.012	0.000	0.000	0.000	0.000
61	A	405	SER	0	0.007	-0.005	22.799	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	406	ASN	0	-0.013	-0.005	22.640	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	407	PHE	0	0.050	-0.002	23.165	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	408	LYS	1	0.966	0.987	22.728	0.006	0.006	0.000	0.000	0.000	0.000
65	A	409	VAL	0	0.026	0.024	17.745	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	410	VAL	0	0.021	0.044	18.928	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	411	HIS	0	0.004	-0.015	20.543	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	412	GLY	0	0.037	0.019	18.016	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	413	THR	0	0.006	-0.024	15.717	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	414	LEU	0	-0.010	-0.006	16.983	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	415	GLN	0	-0.042	-0.018	18.024	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	416	VAL	0	-0.001	0.001	11.980	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	417	LEU	0	0.007	0.008	14.600	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	418	HIS	0	0.023	0.000	16.726	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	419	LEU	0	-0.022	-0.002	13.451	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	420	LEU	0	0.023	0.006	11.538	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	421	VAL	0	-0.007	-0.013	14.317	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	422	ILE	0	-0.075	-0.041	17.316	0.016	0.016	0.000	0.000	0.000	0.000
79	A	423	ARG	1	0.835	0.912	11.922	0.583	0.583	0.000	0.000	0.000	0.000
80	A	424	LEU	0	-0.030	-0.011	14.228	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	425	GLY	0	0.014	0.023	16.050	0.019	0.019	0.000	0.000	0.000	0.000
82	A	426	GLU	-1	-0.888	-0.954	19.644	-0.265	-0.265	0.000	0.000	0.000	0.000
83	A	427	GLN	0	0.021	-0.009	14.154	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	428	VAL	0	-0.022	-0.007	18.847	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	429	GLN	0	0.037	0.027	19.942	0.035	0.035	0.000	0.000	0.000	0.000
86	A	430	GLN	0	-0.075	-0.026	18.621	0.030	0.030	0.000	0.000	0.000	0.000
87	A	431	PHE	0	0.003	-0.016	15.146	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	432	LEU	0	0.020	0.025	19.826	0.010	0.010	0.000	0.000	0.000	0.000
89	A	433	GLY	0	0.037	0.022	23.226	0.011	0.011	0.000	0.000	0.000	0.000
90	A	434	PRO	0	0.010	-0.007	19.349	0.011	0.011	0.000	0.000	0.000	0.000
91	A	435	VAL	0	0.044	0.028	18.685	0.007	0.007	0.000	0.000	0.000	0.000
92	A	436	ILE	0	0.019	0.028	21.175	0.014	0.014	0.000	0.000	0.000	0.000
93	A	437	ALA	0	0.002	0.000	23.373	0.013	0.013	0.000	0.000	0.000	0.000
94	A	438	ALA	0	-0.009	-0.013	20.316	0.014	0.014	0.000	0.000	0.000	0.000
95	A	439	SER	0	-0.021	-0.025	22.336	0.008	0.008	0.000	0.000	0.000	0.000
96	A	440	VAL	0	-0.027	-0.029	24.776	0.014	0.014	0.000	0.000	0.000	0.000
97	A	441	LYS	1	0.738	0.872	21.812	0.118	0.118	0.000	0.000	0.000	0.000
98	A	442	VAL	0	0.019	0.005	23.769	0.012	0.012	0.000	0.000	0.000	0.000
99	A	443	LEU	0	-0.021	0.002	26.950	0.007	0.007	0.000	0.000	0.000	0.000
100	A	444	ALA	0	0.002	0.003	30.010	0.008	0.008	0.000	0.000	0.000	0.000
101	A	445	ASP	-1	-0.792	-0.883	28.672	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	446	ASN	0	-0.051	-0.021	30.952	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	447	LYS	1	0.817	0.892	28.808	0.053	0.053	0.000	0.000	0.000	0.000
104	A	448	LEU	0	0.027	0.019	30.424	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	449	VAL	0	0.024	0.005	26.586	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	450	ILE	0	0.045	0.020	24.704	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	451	LYS	1	0.863	0.917	26.572	0.070	0.070	0.000	0.000	0.000	0.000
108	A	452	GLN	0	-0.036	-0.026	27.058	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	453	GLU	-1	-0.777	-0.861	22.406	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	454	TYR	0	0.046	0.015	24.348	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	455	MET	0	-0.035	-0.006	25.828	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	456	LYS	1	0.838	0.915	24.112	0.155	0.155	0.000	0.000	0.000	0.000
113	A	457	ILE	0	0.021	0.017	20.933	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	458	PHE	0	0.021	-0.008	24.079	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	459	LEU	0	0.026	0.006	27.408	0.000	0.000	0.000	0.000	0.000	0.000
116	A	460	LYS	1	0.795	0.904	21.000	0.258	0.258	0.000	0.000	0.000	0.000
117	A	461	LEU	0	0.017	-0.005	22.495	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	462	MET	0	-0.069	0.004	25.619	0.004	0.004	0.000	0.000	0.000	0.000
119	A	463	LYS	1	0.893	0.964	26.712	0.166	0.166	0.000	0.000	0.000	0.000
120	A	464	GLU	-1	-0.805	-0.900	22.702	-0.239	-0.239	0.000	0.000	0.000	0.000
121	A	465	VAL	0	-0.055	-0.028	25.450	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	466	GLY	0	0.063	0.045	28.175	0.010	0.010	0.000	0.000	0.000	0.000
123	A	467	PRO	0	0.035	0.011	31.345	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	468	GLN	0	0.067	0.031	33.091	0.003	0.003	0.000	0.000	0.000	0.000
125	A	469	ARG	1	0.884	0.935	27.684	0.160	0.160	0.000	0.000	0.000	0.000
126	A	470	VAL	0	0.004	0.006	28.218	0.000	0.000	0.000	0.000	0.000	0.000
127	A	471	LEU	0	0.003	0.004	30.577	0.003	0.003	0.000	0.000	0.000	0.000
128	A	472	SER	0	0.024	0.006	34.022	0.004	0.004	0.000	0.000	0.000	0.000
129	A	473	LEU	0	-0.024	-0.007	28.159	0.003	0.003	0.000	0.000	0.000	0.000
130	A	474	LEU	0	-0.022	-0.001	30.079	0.002	0.002	0.000	0.000	0.000	0.000
131	A	475	LEU	0	0.039	-0.002	32.055	0.006	0.006	0.000	0.000	0.000	0.000
132	A	476	GLU	-1	-0.819	-0.872	33.248	-0.071	-0.071	0.000	0.000	0.000	0.000
133	A	477	ASN	0	-0.086	-0.045	30.609	0.007	0.007	0.000	0.000	0.000	0.000
134	A	478	LEU	0	0.009	-0.001	34.226	0.004	0.004	0.000	0.000	0.000	0.000
135	A	479	LYS	1	0.823	0.896	35.688	0.074	0.074	0.000	0.000	0.000	0.000
136	A	480	HIS	0	0.019	0.019	30.994	0.008	0.008	0.000	0.000	0.000	0.000
137	A	481	LYS	1	1.017	1.001	35.122	0.033	0.033	0.000	0.000	0.000	0.000
138	A	482	HIS	0	-0.028	-0.010	33.653	0.004	0.004	0.000	0.000	0.000	0.000
139	A	483	SER	0	0.060	0.016	36.668	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	484	ARG	1	0.815	0.900	31.498	0.070	0.070	0.000	0.000	0.000	0.000
141	A	485	VAL	0	0.009	0.011	32.029	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	486	ARG	1	0.816	0.882	34.315	0.043	0.043	0.000	0.000	0.000	0.000
143	A	487	GLU	-1	-0.859	-0.926	37.402	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	488	GLU	-1	-0.727	-0.832	33.362	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	489	VAL	0	0.009	0.020	33.662	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	490	VAL	0	0.041	0.027	35.217	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	491	ASN	0	-0.003	0.002	36.437	0.001	0.001	0.000	0.000	0.000	0.000
148	A	492	ILE	0	0.012	0.006	30.905	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	493	CYS	0	-0.016	-0.004	34.597	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	494	ILE	0	-0.035	-0.007	37.175	0.000	0.000	0.000	0.000	0.000	0.000
151	A	495	CYS	0	-0.002	-0.008	34.159	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	496	SER	0	-0.023	-0.037	33.825	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	497	LEU	0	0.015	-0.005	35.678	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	498	LEU	0	-0.051	-0.007	38.712	0.003	0.003	0.000	0.000	0.000	0.000
155	A	499	THR	0	-0.083	-0.048	33.067	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	500	TYR	0	-0.062	-0.025	30.338	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	501	PRO	0	0.023	0.032	37.179	0.004	0.004	0.000	0.000	0.000	0.000
158	A	502	SER	0	-0.001	-0.033	40.270	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	503	GLU	-1	-0.910	-0.965	41.198	-0.077	-0.077	0.000	0.000	0.000	0.000
160	A	504	ASP	-1	-0.884	-0.934	36.124	-0.108	-0.108	0.000	0.000	0.000	0.000
161	A	505	PHE	0	-0.078	-0.058	36.573	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	506	ASP	-1	-0.820	-0.889	40.079	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	507	LEU	0	0.014	-0.001	42.303	0.002	0.002	0.000	0.000	0.000	0.000
164	A	508	PRO	0	-0.012	-0.012	44.363	0.002	0.002	0.000	0.000	0.000	0.000
165	A	509	LYS	1	0.900	0.957	39.159	0.081	0.081	0.000	0.000	0.000	0.000
166	A	510	LEU	0	0.004	0.017	38.966	0.001	0.001	0.000	0.000	0.000	0.000
167	A	511	SER	0	-0.029	-0.041	42.074	0.002	0.002	0.000	0.000	0.000	0.000
168	A	512	PHE	0	-0.011	-0.012	45.270	0.003	0.003	0.000	0.000	0.000	0.000
169	A	513	ASP	-1	-0.896	-0.959	39.760	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	514	LEU	0	-0.030	-0.035	39.874	0.000	0.000	0.000	0.000	0.000	0.000
171	A	515	ALA	0	0.017	0.027	42.838	0.002	0.002	0.000	0.000	0.000	0.000
172	A	516	PRO	0	0.027	0.003	43.429	0.002	0.002	0.000	0.000	0.000	0.000
173	A	517	ALA	0	-0.040	-0.010	42.245	0.002	0.002	0.000	0.000	0.000	0.000
174	A	518	LEU	0	0.000	-0.014	44.213	0.002	0.002	0.000	0.000	0.000	0.000
175	A	519	VAL	0	0.008	0.010	47.505	0.002	0.002	0.000	0.000	0.000	0.000
176	A	520	ASP	-1	-0.749	-0.826	42.696	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	521	SER	0	0.017	0.010	45.180	0.002	0.002	0.000	0.000	0.000	0.000
178	A	522	LYS	1	0.872	0.922	43.041	0.032	0.032	0.000	0.000	0.000	0.000
179	A	523	ARG	1	0.948	0.956	45.430	0.031	0.031	0.000	0.000	0.000	0.000
180	A	524	ARG	1	0.869	0.931	39.483	0.044	0.044	0.000	0.000	0.000	0.000
181	A	525	VAL	0	0.014	0.024	40.838	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	526	ARG	1	0.905	0.959	43.231	0.033	0.033	0.000	0.000	0.000	0.000
183	A	527	GLN	0	0.010	0.004	46.433	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	528	ALA	0	0.036	0.023	41.580	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	529	ALA	0	0.047	0.017	43.736	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	530	LEU	0	-0.014	-0.002	45.028	0.000	0.000	0.000	0.000	0.000	0.000
187	A	531	GLU	-1	-0.755	-0.866	44.747	-0.051	-0.051	0.000	0.000	0.000	0.000
188	A	532	ALA	0	0.002	-0.006	42.655	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	533	PHE	0	0.029	0.007	44.331	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	534	ALA	0	-0.004	0.010	47.653	0.001	0.001	0.000	0.000	0.000	0.000
191	A	535	VAL	0	0.015	0.002	42.573	0.000	0.000	0.000	0.000	0.000	0.000
192	A	536	LEU	0	0.014	0.024	43.309	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	537	ALA	0	0.032	0.007	46.436	0.000	0.000	0.000	0.000	0.000	0.000
194	A	538	SER	0	-0.070	-0.040	47.738	0.001	0.001	0.000	0.000	0.000	0.000
195	A	539	SER	0	-0.038	-0.015	44.678	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	540	MET	0	-0.043	-0.007	46.652	0.000	0.000	0.000	0.000	0.000	0.000
197	A	541	GLY	0	0.043	0.037	49.139	0.001	0.001	0.000	0.000	0.000	0.000
198	A	542	SER	0	0.036	-0.007	52.103	0.001	0.001	0.000	0.000	0.000	0.000
199	A	543	GLY	0	-0.019	0.000	55.278	0.002	0.002	0.000	0.000	0.000	0.000
200	A	544	LYS	1	0.923	0.959	50.948	0.055	0.055	0.000	0.000	0.000	0.000
201	A	545	THR	0	0.034	0.009	53.173	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	546	ASN	0	0.002	-0.002	54.160	0.001	0.001	0.000	0.000	0.000	0.000
203	A	547	VAL	0	-0.031	-0.014	50.019	0.001	0.001	0.000	0.000	0.000	0.000
204	A	548	LEU	0	0.032	0.020	48.488	0.000	0.000	0.000	0.000	0.000	0.000
205	A	549	PHE	0	0.008	-0.008	51.645	0.000	0.000	0.000	0.000	0.000	0.000
206	A	550	LYS	1	1.009	1.010	53.621	0.043	0.043	0.000	0.000	0.000	0.000
207	A	551	ALA	0	0.011	0.021	48.692	0.000	0.000	0.000	0.000	0.000	0.000
208	A	552	VAL	0	-0.007	-0.007	50.701	0.000	0.000	0.000	0.000	0.000	0.000
209	A	553	ASP	-1	-0.871	-0.942	52.644	-0.034	-0.034	0.000	0.000	0.000	0.000
210	A	554	THR	0	-0.127	-0.074	49.703	0.000	0.000	0.000	0.000	0.000	0.000
211	A	555	VAL	0	-0.074	-0.041	48.233	0.000	0.000	0.000	0.000	0.000	0.000
212	A	556	GLU	-1	-0.766	-0.864	51.573	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	557	LEU	0	0.003	0.008	55.087	0.001	0.001	0.000	0.000	0.000	0.000
214	A	558	GLN	0	-0.080	-0.063	58.369	0.002	0.002	0.000	0.000	0.000	0.000
215	A	559	ASP	-1	-0.905	-0.931	56.877	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	560	ASN	0	-0.089	-0.051	56.658	0.002	0.002	0.000	0.000	0.000	0.000
217	A	561	GLY	0	0.037	0.031	59.498	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	562	ASP	-1	-0.912	-0.963	60.777	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	563	GLY	0	-0.003	0.003	57.357	0.001	0.001	0.000	0.000	0.000	0.000
220	A	564	VAL	0	-0.057	-0.044	51.769	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	565	MET	0	0.009	0.014	54.495	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	566	ASN	0	-0.013	-0.007	56.797	0.000	0.000	0.000	0.000	0.000	0.000
223	A	567	ALA	0	-0.017	-0.006	53.957	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	568	VAL	0	0.022	-0.001	51.292	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	569	GLN	0	0.010	0.008	53.801	0.000	0.000	0.000	0.000	0.000	0.000
226	A	570	ALA	0	-0.011	-0.002	56.974	0.000	0.000	0.000	0.000	0.000	0.000
227	A	571	ARG	1	0.723	0.820	48.660	0.046	0.046	0.000	0.000	0.000	0.000
228	A	572	LEU	0	-0.016	-0.011	51.248	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	573	ALA	0	-0.006	0.006	54.423	0.000	0.000	0.000	0.000	0.000	0.000
230	A	574	ARG	1	0.914	0.957	54.545	0.034	0.034	0.000	0.000	0.000	0.000
231	A	575	LYS	1	0.911	0.970	53.702	0.040	0.040	0.000	0.000	0.000	0.000
232	A	576	THR	0	0.018	0.007	50.888	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	577	LEU	0	0.025	0.016	46.488	0.000	0.000	0.000	0.000	0.000	0.000
234	A	578	PRO	0	0.002	0.017	42.778	0.001	0.001	0.000	0.000	0.000	0.000
235	A	579	ARG	1	0.860	0.925	40.463	0.064	0.064	0.000	0.000	0.000	0.000
236	A	580	LEU	0	0.021	0.009	35.710	0.000	0.000	0.000	0.000	0.000	0.000
237	A	581	THR	0	-0.059	-0.028	35.829	0.000	0.000	0.000	0.000	0.000	0.000
238	A	582	GLU	-1	-0.889	-0.953	32.956	-0.094	-0.094	0.000	0.000	0.000	0.000
239	A	583	GLN	0	-0.021	-0.008	31.450	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	584	GLY	0	0.042	0.029	31.446	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	585	PHE	0	-0.044	-0.038	30.925	0.002	0.002	0.000	0.000	0.000	0.000
242	A	586	VAL	0	0.035	0.020	35.242	0.002	0.002	0.000	0.000	0.000	0.000
243	A	587	GLU	-1	-0.883	-0.926	38.620	-0.060	-0.060	0.000	0.000	0.000	0.000
244	A	588	TYR	0	-0.072	-0.074	40.851	0.001	0.001	0.000	0.000	0.000	0.000
245	A	589	ALA	0	-0.003	0.002	44.823	0.001	0.001	0.000	0.000	0.000	0.000
246	A	590	ILE	0	-0.034	-0.031	48.128	0.003	0.003	0.000	0.000	0.000	0.000
247	A	591	LEU	0	-0.006	0.011	49.700	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	592	MET	0	-0.005	0.003	50.683	0.002	0.002	0.000	0.000	0.000	0.000
249	A	593	PRO	0	-0.005	-0.011	52.851	0.000	0.000	0.000	0.000	0.000	0.000
250	A	594	SER	0	-0.007	0.014	52.678	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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