FMO DATABASE

FMODB ID: ZV98N

Calculation Name: 5I45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I45

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NFJ9

Base Structure: X-ray

Registration Date: 2023-09-23

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2262344.09194
FMO2-HF: Nuclear repulsion	2186491.807434
FMO2-HF: Total energy	-75852.284506
FMO2-MP2: Total energy	-76076.762844

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:141:GLY)

Summations of interaction energy for fragment #1(A:141: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.
-2.988	1.648	3.475	-3.863	-4.246	-0.017

Interaction energy analysis for fragmet #1(A:141:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.015

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	143	ASP	-1	-0.808	-0.905	3.755	-1.163	0.604	-0.017	-0.880	-0.869	0.004
4	A	144	THR	0	0.044	-0.001	6.766	0.331	0.331	0.000	0.000	0.000	0.000
5	A	145	GLN	0	-0.051	-0.014	8.938	0.402	0.402	0.000	0.000	0.000	0.000
6	A	146	VAL	0	-0.035	-0.007	10.307	0.133	0.133	0.000	0.000	0.000	0.000
7	A	147	PHE	0	-0.020	-0.015	8.618	0.150	0.150	0.000	0.000	0.000	0.000
8	A	148	TYR	0	0.034	0.013	10.532	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	149	PRO	0	0.015	0.000	13.142	0.019	0.019	0.000	0.000	0.000	0.000
10	A	150	ALA	0	0.004	0.009	16.246	0.005	0.005	0.000	0.000	0.000	0.000
11	A	151	GLU	-1	-0.931	-0.953	19.680	-0.202	-0.202	0.000	0.000	0.000	0.000
12	A	152	ASN	0	-0.009	-0.017	22.536	0.019	0.019	0.000	0.000	0.000	0.000
13	A	153	ARG	1	0.882	0.928	17.576	0.293	0.293	0.000	0.000	0.000	0.000
14	A	154	GLN	0	0.048	0.030	23.061	0.002	0.002	0.000	0.000	0.000	0.000
15	A	155	GLN	0	-0.069	-0.038	26.617	0.014	0.014	0.000	0.000	0.000	0.000
16	A	156	GLN	0	0.004	-0.005	21.816	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	157	TRP	0	-0.013	-0.018	23.918	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	158	GLN	0	-0.032	-0.020	25.582	0.005	0.005	0.000	0.000	0.000	0.000
19	A	159	ASP	-1	-0.859	-0.920	26.412	-0.226	-0.226	0.000	0.000	0.000	0.000
20	A	160	LYS	1	0.813	0.912	22.063	0.380	0.380	0.000	0.000	0.000	0.000
21	A	161	LYS	1	0.833	0.927	27.405	0.178	0.178	0.000	0.000	0.000	0.000
22	A	162	ILE	0	0.004	0.008	26.117	0.006	0.006	0.000	0.000	0.000	0.000
23	A	163	PRO	0	-0.001	0.006	30.717	0.004	0.004	0.000	0.000	0.000	0.000
24	A	164	GLY	0	0.048	0.043	30.599	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	165	LYS	1	0.795	0.885	30.085	0.110	0.110	0.000	0.000	0.000	0.000
26	A	166	TYR	0	-0.027	-0.011	25.930	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	167	GLY	0	0.064	0.034	23.943	0.009	0.009	0.000	0.000	0.000	0.000
28	A	168	ILE	0	-0.015	-0.015	21.590	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	169	GLY	0	0.040	0.013	19.864	0.009	0.009	0.000	0.000	0.000	0.000
30	A	170	ILE	0	-0.052	-0.013	17.801	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	171	PHE	0	0.063	0.032	14.601	0.007	0.007	0.000	0.000	0.000	0.000
32	A	172	GLY	0	-0.009	0.000	15.959	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	173	ARG	1	0.796	0.886	16.786	0.288	0.288	0.000	0.000	0.000	0.000
34	A	174	ILE	0	0.012	0.020	19.515	0.013	0.013	0.000	0.000	0.000	0.000
35	A	175	ARG	1	0.861	0.895	21.655	0.169	0.169	0.000	0.000	0.000	0.000
36	A	176	LYS	1	0.912	0.959	22.596	0.092	0.092	0.000	0.000	0.000	0.000
37	A	177	THR	0	-0.036	-0.039	20.534	0.003	0.003	0.000	0.000	0.000	0.000
38	A	178	LYS	1	0.850	0.921	14.809	0.345	0.345	0.000	0.000	0.000	0.000
39	A	179	GLY	0	0.051	0.035	19.008	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	180	THR	0	0.021	-0.001	21.469	0.007	0.007	0.000	0.000	0.000	0.000
41	A	181	GLN	0	0.010	-0.002	23.004	0.000	0.000	0.000	0.000	0.000	0.000
42	A	182	GLU	-1	-0.774	-0.879	23.660	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	183	PHE	0	0.033	0.014	21.489	0.008	0.008	0.000	0.000	0.000	0.000
44	A	184	ILE	0	0.021	0.006	24.095	0.006	0.006	0.000	0.000	0.000	0.000
45	A	185	GLU	-1	-0.834	-0.911	27.311	-0.076	-0.076	0.000	0.000	0.000	0.000
46	A	186	ALA	0	0.005	0.002	25.768	0.008	0.008	0.000	0.000	0.000	0.000
47	A	187	ALA	0	0.016	0.021	26.563	0.006	0.006	0.000	0.000	0.000	0.000
48	A	188	ILE	0	-0.024	-0.020	28.310	0.006	0.006	0.000	0.000	0.000	0.000
49	A	189	VAL	0	-0.028	-0.014	31.152	0.006	0.006	0.000	0.000	0.000	0.000
50	A	190	THR	0	-0.018	-0.029	27.897	0.006	0.006	0.000	0.000	0.000	0.000
51	A	191	LEU	0	-0.024	-0.026	28.185	0.003	0.003	0.000	0.000	0.000	0.000
52	A	192	LYS	1	0.857	0.947	31.852	0.082	0.082	0.000	0.000	0.000	0.000
53	A	193	LYS	1	0.809	0.904	32.969	0.061	0.061	0.000	0.000	0.000	0.000
54	A	194	TYR	0	-0.028	-0.035	30.734	0.004	0.004	0.000	0.000	0.000	0.000
55	A	195	PRO	0	0.030	0.000	32.401	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	196	ASP	-1	-0.803	-0.881	31.829	-0.116	-0.116	0.000	0.000	0.000	0.000
57	A	197	TRP	0	-0.020	0.002	23.846	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	198	THR	0	-0.020	-0.035	27.632	0.014	0.014	0.000	0.000	0.000	0.000
59	A	199	ALA	0	-0.034	-0.007	25.064	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	200	VAL	0	0.000	-0.003	21.887	0.010	0.010	0.000	0.000	0.000	0.000
61	A	201	VAL	0	-0.029	-0.017	22.023	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	202	ILE	0	0.006	0.010	18.707	0.015	0.015	0.000	0.000	0.000	0.000
63	A	203	GLY	0	0.053	0.013	18.980	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	204	GLU	-1	-0.850	-0.934	20.712	-0.232	-0.232	0.000	0.000	0.000	0.000
65	A	205	ALA	0	-0.021	0.004	22.588	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	206	THR	0	-0.021	-0.030	23.202	0.007	0.007	0.000	0.000	0.000	0.000
67	A	207	PRO	0	0.094	0.015	25.884	0.010	0.010	0.000	0.000	0.000	0.000
68	A	208	ARG	1	0.904	0.954	26.174	0.136	0.136	0.000	0.000	0.000	0.000
69	A	209	ASP	-1	-0.727	-0.829	25.211	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	210	LEU	0	0.044	0.028	28.302	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	211	ASP	-1	-0.909	-0.955	30.516	-0.112	-0.112	0.000	0.000	0.000	0.000
72	A	212	PHE	0	0.003	0.000	24.907	0.005	0.005	0.000	0.000	0.000	0.000
73	A	213	LYS	1	0.847	0.912	27.314	0.184	0.184	0.000	0.000	0.000	0.000
74	A	214	LYS	1	0.977	0.985	29.338	0.112	0.112	0.000	0.000	0.000	0.000
75	A	215	GLU	-1	-0.838	-0.889	32.366	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	216	LEU	0	-0.025	-0.018	26.633	0.004	0.004	0.000	0.000	0.000	0.000
77	A	217	GLU	-1	-0.798	-0.889	30.753	-0.161	-0.161	0.000	0.000	0.000	0.000
78	A	218	GLN	0	-0.037	-0.029	32.721	0.007	0.007	0.000	0.000	0.000	0.000
79	A	219	LYS	1	0.870	0.934	31.723	0.096	0.096	0.000	0.000	0.000	0.000
80	A	220	VAL	0	0.006	0.009	30.760	0.005	0.005	0.000	0.000	0.000	0.000
81	A	221	LYS	1	0.903	0.954	33.951	0.106	0.106	0.000	0.000	0.000	0.000
82	A	222	GLN	0	-0.025	-0.016	37.296	0.003	0.003	0.000	0.000	0.000	0.000
83	A	223	ALA	0	-0.039	0.002	35.688	0.006	0.006	0.000	0.000	0.000	0.000
84	A	224	GLY	0	0.016	0.000	37.824	0.002	0.002	0.000	0.000	0.000	0.000
85	A	225	LEU	0	-0.021	-0.009	33.228	0.000	0.000	0.000	0.000	0.000	0.000
86	A	226	ASP	-1	-0.852	-0.932	33.599	-0.117	-0.117	0.000	0.000	0.000	0.000
87	A	227	LYS	1	0.882	0.936	34.095	0.098	0.098	0.000	0.000	0.000	0.000
88	A	228	GLN	0	-0.014	-0.006	31.566	0.003	0.003	0.000	0.000	0.000	0.000
89	A	229	ILE	0	-0.008	0.009	27.828	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	230	ILE	0	-0.007	0.003	27.897	0.008	0.008	0.000	0.000	0.000	0.000
91	A	231	PHE	0	-0.006	-0.014	25.963	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	232	ILE	0	-0.019	-0.010	23.745	0.015	0.015	0.000	0.000	0.000	0.000
93	A	233	GLY	0	0.008	0.015	25.242	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	234	PHE	0	-0.022	-0.020	21.163	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	235	ILE	0	-0.019	-0.009	22.765	0.025	0.025	0.000	0.000	0.000	0.000
96	A	236	ALA	0	-0.019	-0.014	21.765	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	237	ASP	-1	-0.863	-0.938	20.635	-0.499	-0.499	0.000	0.000	0.000	0.000
98	A	238	SER	0	0.011	0.005	16.283	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	239	ASN	0	-0.028	-0.030	16.476	-0.163	-0.163	0.000	0.000	0.000	0.000
100	A	240	GLU	-1	-0.793	-0.878	18.013	-0.393	-0.393	0.000	0.000	0.000	0.000
101	A	241	ILE	0	0.032	0.027	14.067	0.009	0.009	0.000	0.000	0.000	0.000
102	A	242	PRO	0	0.021	0.014	13.217	0.018	0.018	0.000	0.000	0.000	0.000
103	A	243	SER	0	-0.064	-0.040	15.037	0.060	0.060	0.000	0.000	0.000	0.000
104	A	244	TRP	0	0.023	-0.011	18.230	0.061	0.061	0.000	0.000	0.000	0.000
105	A	245	TYR	0	-0.042	-0.047	11.475	0.119	0.119	0.000	0.000	0.000	0.000
106	A	246	ARG	1	0.834	0.923	14.350	0.736	0.736	0.000	0.000	0.000	0.000
107	A	247	ALA	0	-0.014	0.004	17.960	0.053	0.053	0.000	0.000	0.000	0.000
108	A	248	LEU	0	-0.035	0.000	18.123	0.042	0.042	0.000	0.000	0.000	0.000
109	A	249	ASP	-1	-0.792	-0.889	18.906	-0.216	-0.216	0.000	0.000	0.000	0.000
110	A	250	ILE	0	-0.034	-0.002	18.706	0.006	0.006	0.000	0.000	0.000	0.000
111	A	251	VAL	0	-0.001	-0.005	14.458	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	252	VAL	0	-0.002	0.000	16.871	0.036	0.036	0.000	0.000	0.000	0.000
113	A	253	CYS	0	-0.041	-0.005	12.075	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	254	ALA	0	0.053	0.013	15.487	0.051	0.051	0.000	0.000	0.000	0.000
115	A	255	SER	0	-0.049	-0.038	15.295	0.033	0.033	0.000	0.000	0.000	0.000
116	A	256	HIS	0	-0.041	-0.036	17.307	0.046	0.046	0.000	0.000	0.000	0.000
117	A	257	LYS	1	0.926	0.948	17.267	0.003	0.003	0.000	0.000	0.000	0.000
118	A	258	GLU	-1	-0.847	-0.883	15.005	-0.207	-0.207	0.000	0.000	0.000	0.000
119	A	259	GLY	0	0.046	0.025	11.202	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	260	PHE	0	0.003	-0.006	6.645	0.127	0.127	0.000	0.000	0.000	0.000
121	A	261	GLY	0	0.066	0.052	6.110	0.030	0.030	0.000	0.000	0.000	0.000
122	A	262	LEU	0	-0.012	-0.004	4.000	-0.075	0.081	-0.001	-0.043	-0.112	0.000
123	A	263	PRO	0	0.067	0.034	6.209	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	264	ALA	0	0.013	0.007	9.203	0.118	0.118	0.000	0.000	0.000	0.000
125	A	265	LEU	0	0.035	0.013	2.630	-0.444	-0.042	0.413	-0.265	-0.550	-0.001
126	A	266	GLU	-1	-0.854	-0.912	6.665	-1.865	-1.865	0.000	0.000	0.000	0.000
127	A	267	ALA	0	0.011	0.009	8.579	0.233	0.233	0.000	0.000	0.000	0.000
128	A	268	MET	0	-0.035	-0.003	8.761	0.097	0.097	0.000	0.000	0.000	0.000
129	A	269	ALA	0	0.002	-0.002	7.473	0.154	0.154	0.000	0.000	0.000	0.000
130	A	270	SER	0	-0.031	-0.031	9.532	0.101	0.101	0.000	0.000	0.000	0.000
131	A	271	LYS	1	0.825	0.915	12.669	0.302	0.302	0.000	0.000	0.000	0.000
132	A	272	CYS	0	-0.040	0.010	14.002	0.041	0.041	0.000	0.000	0.000	0.000
133	A	273	ALA	0	0.002	0.004	14.655	0.007	0.007	0.000	0.000	0.000	0.000
134	A	274	VAL	0	0.010	-0.002	12.214	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	275	ILE	0	-0.002	0.015	15.509	0.066	0.066	0.000	0.000	0.000	0.000
136	A	276	ALA	0	0.000	-0.009	14.197	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	277	THR	0	0.002	0.005	16.192	0.038	0.038	0.000	0.000	0.000	0.000
138	A	278	LYS	1	0.935	0.944	14.947	-0.254	-0.254	0.000	0.000	0.000	0.000
139	A	279	ALA	0	-0.052	-0.025	13.415	0.041	0.041	0.000	0.000	0.000	0.000
140	A	280	GLY	0	-0.042	-0.022	11.947	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	281	ALA	0	0.036	0.014	10.153	-0.155	-0.155	0.000	0.000	0.000	0.000
142	A	282	TRP	0	-0.029	0.016	6.981	0.192	0.192	0.000	0.000	0.000	0.000
143	A	283	PRO	0	-0.030	-0.022	7.121	-0.098	-0.098	0.000	0.000	0.000	0.000
144	A	284	GLU	-1	-0.864	-0.959	10.206	0.579	0.579	0.000	0.000	0.000	0.000
145	A	285	ILE	0	-0.033	0.000	6.425	0.045	0.045	0.000	0.000	0.000	0.000
146	A	286	ILE	0	-0.015	-0.007	10.055	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	287	VAL	0	0.003	0.014	13.160	0.035	0.035	0.000	0.000	0.000	0.000
148	A	288	ASP	-1	-0.791	-0.908	16.328	0.001	0.001	0.000	0.000	0.000	0.000
149	A	289	ASP	-1	-0.844	-0.913	19.069	0.042	0.042	0.000	0.000	0.000	0.000
150	A	290	GLU	-1	-0.945	-0.942	16.204	0.246	0.246	0.000	0.000	0.000	0.000
151	A	291	ASN	0	-0.032	-0.056	13.452	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	292	GLY	0	0.033	0.018	14.150	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	293	TYR	0	-0.089	-0.073	16.159	0.024	0.024	0.000	0.000	0.000	0.000
154	A	294	LEU	0	-0.026	-0.016	15.232	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	295	VAL	0	-0.049	-0.029	18.856	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	296	GLU	-1	-0.883	-0.953	20.205	0.066	0.066	0.000	0.000	0.000	0.000
157	A	297	PRO	0	-0.060	-0.039	20.401	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	298	LYS	1	0.872	0.930	22.046	0.051	0.051	0.000	0.000	0.000	0.000
159	A	299	SER	0	0.020	0.016	24.552	0.004	0.004	0.000	0.000	0.000	0.000
160	A	300	SER	0	0.026	0.011	25.757	0.001	0.001	0.000	0.000	0.000	0.000
161	A	301	GLN	0	-0.014	-0.021	27.158	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	302	GLN	0	0.091	0.057	24.784	0.002	0.002	0.000	0.000	0.000	0.000
163	A	303	ILE	0	-0.021	-0.015	21.934	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	304	ALA	0	0.008	0.001	24.339	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	305	ASP	-1	-0.846	-0.905	27.401	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	306	LYS	1	0.811	0.906	22.206	0.000	0.000	0.000	0.000	0.000	0.000
167	A	307	LEU	0	-0.008	-0.003	22.602	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	308	ASP	-1	-0.780	-0.860	25.068	-0.062	-0.062	0.000	0.000	0.000	0.000
169	A	309	MET	0	0.016	0.016	25.880	0.001	0.001	0.000	0.000	0.000	0.000
170	A	310	LEU	0	-0.018	-0.005	20.435	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	311	ILE	0	-0.030	-0.010	24.734	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	312	SER	0	-0.045	-0.023	27.210	0.002	0.002	0.000	0.000	0.000	0.000
173	A	313	ASP	-1	-0.836	-0.885	27.661	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	314	SER	0	0.054	0.016	25.992	0.000	0.000	0.000	0.000	0.000	0.000
175	A	315	LYS	1	0.841	0.905	25.052	0.027	0.027	0.000	0.000	0.000	0.000
176	A	316	LEU	0	0.011	0.016	23.406	0.001	0.001	0.000	0.000	0.000	0.000
177	A	317	ARG	1	0.820	0.889	21.195	0.144	0.144	0.000	0.000	0.000	0.000
178	A	318	TYR	0	-0.045	-0.037	20.270	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	319	LYS	1	0.929	0.969	19.836	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	320	ILE	0	-0.021	0.008	17.398	0.006	0.006	0.000	0.000	0.000	0.000
181	A	321	ALA	0	0.010	-0.001	15.866	0.004	0.004	0.000	0.000	0.000	0.000
182	A	322	GLN	0	-0.045	-0.020	14.833	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	323	ASN	0	0.024	0.021	14.987	0.011	0.011	0.000	0.000	0.000	0.000
184	A	324	GLY	0	0.050	0.015	12.092	0.065	0.065	0.000	0.000	0.000	0.000
185	A	325	TYR	0	-0.006	-0.011	10.429	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	326	ASP	-1	-0.805	-0.890	10.622	0.012	0.012	0.000	0.000	0.000	0.000
187	A	327	LEU	0	-0.013	0.015	8.904	0.125	0.125	0.000	0.000	0.000	0.000
188	A	328	VAL	0	-0.024	-0.015	5.698	0.288	0.288	0.000	0.000	0.000	0.000
189	A	329	THR	0	-0.073	-0.049	6.152	0.153	0.153	0.000	0.000	0.000	0.000
190	A	330	THR	0	-0.051	-0.023	8.605	0.037	0.037	0.000	0.000	0.000	0.000
191	A	331	LYS	1	0.896	0.947	7.386	-1.290	-1.290	0.000	0.000	0.000	0.000
192	A	332	TYR	0	0.006	-0.007	2.378	-0.058	0.420	0.709	-0.532	-0.655	-0.001
193	A	333	LYS	1	0.993	1.021	2.661	-3.107	-1.814	1.954	-1.909	-1.338	-0.018
194	A	334	ILE	0	-0.030	-0.016	2.753	0.495	0.962	0.417	-0.215	-0.668	-0.001
195	A	335	GLN	0	-0.053	-0.022	4.290	0.447	0.520	0.000	-0.019	-0.054	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:141:GLY)