FMO DATABASE

FMODB ID: 6Y52Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2260367.720904
FMO2-HF: Nuclear repulsion	2184516.570103
FMO2-HF: Total energy	-75851.150801
FMO2-MP2: Total energy	-76075.531941

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.
-2.789	1.982	3.376	-3.928	-4.219	-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	-0.821	-0.918	3.755	-1.244	0.507	-0.017	-0.867	-0.867	0.004
4	A	144	THR	0	0.030	-0.009	6.767	0.353	0.353	0.000	0.000	0.000	0.000
5	A	145	GLN	0	-0.054	-0.011	8.938	0.379	0.379	0.000	0.000	0.000	0.000
6	A	146	VAL	0	-0.031	-0.002	10.304	0.146	0.146	0.000	0.000	0.000	0.000
7	A	147	PHE	0	-0.024	-0.022	8.477	0.170	0.170	0.000	0.000	0.000	0.000
8	A	148	TYR	0	0.022	0.009	10.532	0.008	0.008	0.000	0.000	0.000	0.000
9	A	149	PRO	0	0.001	-0.011	13.142	0.025	0.025	0.000	0.000	0.000	0.000
10	A	150	ALA	0	0.004	0.006	16.245	0.005	0.005	0.000	0.000	0.000	0.000
11	A	151	GLU	-1	-0.929	-0.953	19.679	-0.204	-0.204	0.000	0.000	0.000	0.000
12	A	152	ASN	0	-0.006	-0.010	22.535	0.018	0.018	0.000	0.000	0.000	0.000
13	A	153	ARG	1	0.871	0.914	17.916	0.287	0.287	0.000	0.000	0.000	0.000
14	A	154	GLN	0	0.035	0.009	23.060	0.004	0.004	0.000	0.000	0.000	0.000
15	A	155	GLN	0	-0.065	-0.031	26.623	0.014	0.014	0.000	0.000	0.000	0.000
16	A	156	GLN	0	0.017	0.003	21.496	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	157	TRP	0	0.000	-0.007	23.870	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	158	GLN	0	-0.046	-0.029	25.581	0.007	0.007	0.000	0.000	0.000	0.000
19	A	159	ASP	-1	-0.882	-0.935	26.460	-0.220	-0.220	0.000	0.000	0.000	0.000
20	A	160	LYS	1	0.852	0.932	21.712	0.376	0.376	0.000	0.000	0.000	0.000
21	A	161	LYS	1	0.860	0.938	27.403	0.173	0.173	0.000	0.000	0.000	0.000
22	A	162	ILE	0	-0.006	0.004	26.193	0.005	0.005	0.000	0.000	0.000	0.000
23	A	163	PRO	0	-0.002	0.005	30.715	0.003	0.003	0.000	0.000	0.000	0.000
24	A	164	GLY	0	0.047	0.042	30.597	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	165	LYS	1	0.909	0.953	30.083	0.115	0.115	0.000	0.000	0.000	0.000
26	A	166	TYR	0	0.003	0.019	25.899	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	167	GLY	0	0.057	0.034	23.947	0.009	0.009	0.000	0.000	0.000	0.000
28	A	168	ILE	0	-0.007	-0.010	21.562	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	169	GLY	0	0.031	0.010	19.857	0.008	0.008	0.000	0.000	0.000	0.000
30	A	170	ILE	0	-0.045	-0.009	17.795	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	171	PHE	0	0.065	0.035	14.570	0.007	0.007	0.000	0.000	0.000	0.000
32	A	172	GLY	0	-0.020	-0.010	15.949	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	173	ARG	1	0.872	0.945	16.772	0.289	0.289	0.000	0.000	0.000	0.000
34	A	174	ILE	0	0.019	0.023	19.500	0.012	0.012	0.000	0.000	0.000	0.000
35	A	175	ARG	1	0.857	0.901	21.538	0.166	0.166	0.000	0.000	0.000	0.000
36	A	176	LYS	1	0.966	0.995	22.590	0.086	0.086	0.000	0.000	0.000	0.000
37	A	177	THR	0	-0.006	-0.010	20.748	0.000	0.000	0.000	0.000	0.000	0.000
38	A	178	LYS	1	0.922	0.965	14.278	0.373	0.373	0.000	0.000	0.000	0.000
39	A	179	GLY	0	0.054	0.036	19.007	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	180	THR	0	0.016	-0.004	21.438	0.006	0.006	0.000	0.000	0.000	0.000
41	A	181	GLN	0	0.017	0.001	23.001	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	182	GLU	-1	-0.800	-0.889	23.672	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	183	PHE	0	0.026	0.012	21.596	0.007	0.007	0.000	0.000	0.000	0.000
44	A	184	ILE	0	0.025	0.010	24.097	0.005	0.005	0.000	0.000	0.000	0.000
45	A	185	GLU	-1	-0.896	-0.964	27.310	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	186	ALA	0	0.009	0.003	25.786	0.008	0.008	0.000	0.000	0.000	0.000
47	A	187	ALA	0	0.021	0.016	26.599	0.006	0.006	0.000	0.000	0.000	0.000
48	A	188	ILE	0	-0.018	-0.013	28.312	0.006	0.006	0.000	0.000	0.000	0.000
49	A	189	VAL	0	-0.038	-0.020	31.094	0.006	0.006	0.000	0.000	0.000	0.000
50	A	190	THR	0	-0.008	-0.021	27.888	0.006	0.006	0.000	0.000	0.000	0.000
51	A	191	LEU	0	-0.019	-0.026	28.209	0.003	0.003	0.000	0.000	0.000	0.000
52	A	192	LYS	1	0.910	0.975	31.850	0.076	0.076	0.000	0.000	0.000	0.000
53	A	193	LYS	1	0.847	0.928	33.234	0.057	0.057	0.000	0.000	0.000	0.000
54	A	194	TYR	0	-0.043	-0.038	30.837	0.004	0.004	0.000	0.000	0.000	0.000
55	A	195	PRO	0	0.026	-0.002	32.399	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	196	ASP	-1	-0.916	-0.944	31.982	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	197	TRP	0	-0.009	-0.003	23.874	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	198	THR	0	-0.015	-0.031	27.525	0.014	0.014	0.000	0.000	0.000	0.000
59	A	199	ALA	0	-0.034	-0.006	25.061	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	200	VAL	0	-0.003	-0.004	21.929	0.009	0.009	0.000	0.000	0.000	0.000
61	A	201	VAL	0	-0.023	-0.015	22.021	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	202	ILE	0	0.008	0.011	18.668	0.015	0.015	0.000	0.000	0.000	0.000
63	A	203	GLY	0	0.048	0.009	18.965	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	204	GLU	-1	-0.861	-0.942	20.695	-0.230	-0.230	0.000	0.000	0.000	0.000
65	A	205	ALA	0	-0.010	0.007	22.572	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	206	THR	0	0.005	-0.016	23.147	0.007	0.007	0.000	0.000	0.000	0.000
67	A	207	PRO	0	0.086	0.011	25.866	0.010	0.010	0.000	0.000	0.000	0.000
68	A	208	ARG	1	0.891	0.946	25.939	0.134	0.134	0.000	0.000	0.000	0.000
69	A	209	ASP	-1	-0.780	-0.873	25.230	-0.154	-0.154	0.000	0.000	0.000	0.000
70	A	210	LEU	0	0.010	0.009	28.289	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	211	ASP	-1	-0.901	-0.950	30.502	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	212	PHE	0	0.001	0.001	24.950	0.003	0.003	0.000	0.000	0.000	0.000
73	A	213	LYS	1	0.898	0.946	27.089	0.187	0.187	0.000	0.000	0.000	0.000
74	A	214	LYS	1	0.980	0.986	29.327	0.108	0.108	0.000	0.000	0.000	0.000
75	A	215	GLU	-1	-0.916	-0.950	32.404	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	216	LEU	0	-0.037	-0.027	26.660	0.003	0.003	0.000	0.000	0.000	0.000
77	A	217	GLU	-1	-0.838	-0.918	30.843	-0.154	-0.154	0.000	0.000	0.000	0.000
78	A	218	GLN	0	-0.018	-0.004	32.713	0.008	0.008	0.000	0.000	0.000	0.000
79	A	219	LYS	1	0.925	0.965	31.620	0.091	0.091	0.000	0.000	0.000	0.000
80	A	220	VAL	0	0.005	0.010	30.764	0.005	0.005	0.000	0.000	0.000	0.000
81	A	221	LYS	1	0.962	0.989	33.946	0.096	0.096	0.000	0.000	0.000	0.000
82	A	222	GLN	0	-0.053	-0.034	37.290	0.002	0.002	0.000	0.000	0.000	0.000
83	A	223	ALA	0	-0.053	-0.011	35.703	0.006	0.006	0.000	0.000	0.000	0.000
84	A	224	GLY	0	-0.014	-0.007	37.822	0.002	0.002	0.000	0.000	0.000	0.000
85	A	225	LEU	0	-0.026	-0.013	33.179	0.000	0.000	0.000	0.000	0.000	0.000
86	A	226	ASP	-1	-0.904	-0.960	33.594	-0.119	-0.119	0.000	0.000	0.000	0.000
87	A	227	LYS	1	0.920	0.959	34.086	0.094	0.094	0.000	0.000	0.000	0.000
88	A	228	GLN	0	-0.038	-0.021	31.510	0.003	0.003	0.000	0.000	0.000	0.000
89	A	229	ILE	0	-0.008	0.009	27.813	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	230	ILE	0	0.006	0.013	27.780	0.008	0.008	0.000	0.000	0.000	0.000
91	A	231	PHE	0	-0.014	-0.022	26.126	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	232	ILE	0	-0.021	-0.011	23.712	0.014	0.014	0.000	0.000	0.000	0.000
93	A	233	GLY	0	0.003	0.009	25.225	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	234	PHE	0	-0.029	-0.018	21.506	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	235	ILE	0	-0.017	0.000	22.741	0.025	0.025	0.000	0.000	0.000	0.000
96	A	236	ALA	0	-0.035	-0.022	21.739	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	237	ASP	-1	-0.896	-0.948	20.660	-0.482	-0.482	0.000	0.000	0.000	0.000
98	A	238	SER	0	-0.006	-0.005	17.008	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	239	ASN	0	0.018	-0.009	16.476	-0.172	-0.172	0.000	0.000	0.000	0.000
100	A	240	GLU	-1	-0.803	-0.888	18.013	-0.399	-0.399	0.000	0.000	0.000	0.000
101	A	241	ILE	0	-0.012	0.017	14.062	0.011	0.011	0.000	0.000	0.000	0.000
102	A	242	PRO	0	0.025	0.018	13.253	0.023	0.023	0.000	0.000	0.000	0.000
103	A	243	SER	0	-0.065	-0.058	15.037	0.063	0.063	0.000	0.000	0.000	0.000
104	A	244	TRP	0	0.021	-0.009	18.207	0.061	0.061	0.000	0.000	0.000	0.000
105	A	245	TYR	0	0.000	-0.004	11.716	0.107	0.107	0.000	0.000	0.000	0.000
106	A	246	ARG	1	0.868	0.946	14.794	0.708	0.708	0.000	0.000	0.000	0.000
107	A	247	ALA	0	-0.016	0.001	17.958	0.052	0.052	0.000	0.000	0.000	0.000
108	A	248	LEU	0	-0.037	0.001	17.938	0.042	0.042	0.000	0.000	0.000	0.000
109	A	249	ASP	-1	-0.834	-0.923	18.905	-0.221	-0.221	0.000	0.000	0.000	0.000
110	A	250	ILE	0	-0.036	0.000	18.717	0.006	0.006	0.000	0.000	0.000	0.000
111	A	251	VAL	0	0.008	-0.003	14.468	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	252	VAL	0	-0.001	0.004	16.869	0.037	0.037	0.000	0.000	0.000	0.000
113	A	253	CYS	0	-0.056	-0.012	12.133	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	254	ALA	0	0.062	0.020	15.491	0.052	0.052	0.000	0.000	0.000	0.000
115	A	255	SER	0	-0.073	-0.047	15.304	0.030	0.030	0.000	0.000	0.000	0.000
116	A	256	HIS	0	-0.029	-0.033	17.310	0.044	0.044	0.000	0.000	0.000	0.000
117	A	257	LYS	1	0.913	0.947	17.300	0.002	0.002	0.000	0.000	0.000	0.000
118	A	258	GLU	-1	-0.927	-0.950	14.969	-0.159	-0.159	0.000	0.000	0.000	0.000
119	A	259	GLY	0	0.019	0.007	11.198	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	260	PHE	0	0.005	-0.002	6.587	0.107	0.107	0.000	0.000	0.000	0.000
121	A	261	GLY	0	0.069	0.053	6.119	0.046	0.046	0.000	0.000	0.000	0.000
122	A	262	LEU	0	0.001	-0.002	3.320	-0.068	0.197	0.008	-0.097	-0.176	0.000
123	A	263	PRO	0	0.048	0.022	6.204	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	264	ALA	0	0.023	0.013	9.166	0.114	0.114	0.000	0.000	0.000	0.000
125	A	265	LEU	0	0.031	0.008	2.776	-0.427	-0.017	0.219	-0.192	-0.437	-0.001
126	A	266	GLU	-1	-0.898	-0.947	6.664	-1.894	-1.894	0.000	0.000	0.000	0.000
127	A	267	ALA	0	0.015	0.011	8.577	0.232	0.232	0.000	0.000	0.000	0.000
128	A	268	MET	0	-0.040	-0.004	8.790	0.098	0.098	0.000	0.000	0.000	0.000
129	A	269	ALA	0	0.010	0.001	7.478	0.153	0.153	0.000	0.000	0.000	0.000
130	A	270	SER	0	-0.026	-0.032	9.531	0.098	0.098	0.000	0.000	0.000	0.000
131	A	271	LYS	1	0.847	0.931	12.668	0.304	0.304	0.000	0.000	0.000	0.000
132	A	272	CYS	0	-0.038	0.013	13.996	0.039	0.039	0.000	0.000	0.000	0.000
133	A	273	ALA	0	0.006	0.006	14.654	0.009	0.009	0.000	0.000	0.000	0.000
134	A	274	VAL	0	0.010	-0.001	12.210	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	275	ILE	0	0.005	0.017	15.508	0.064	0.064	0.000	0.000	0.000	0.000
136	A	276	ALA	0	0.002	-0.006	14.217	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	277	THR	0	0.003	0.007	16.206	0.037	0.037	0.000	0.000	0.000	0.000
138	A	278	LYS	1	1.033	1.000	14.963	-0.213	-0.213	0.000	0.000	0.000	0.000
139	A	279	ALA	0	-0.052	-0.025	13.433	0.045	0.045	0.000	0.000	0.000	0.000
140	A	280	GLY	0	-0.048	-0.026	11.957	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	281	ALA	0	0.036	0.015	10.169	-0.152	-0.152	0.000	0.000	0.000	0.000
142	A	282	TRP	0	-0.026	0.016	7.318	0.194	0.194	0.000	0.000	0.000	0.000
143	A	283	PRO	0	-0.031	-0.024	7.107	-0.090	-0.090	0.000	0.000	0.000	0.000
144	A	284	GLU	-1	-0.951	-1.006	10.230	0.689	0.689	0.000	0.000	0.000	0.000
145	A	285	ILE	0	-0.028	0.005	6.573	0.023	0.023	0.000	0.000	0.000	0.000
146	A	286	ILE	0	-0.037	-0.023	10.055	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	287	VAL	0	0.001	0.008	13.160	0.038	0.038	0.000	0.000	0.000	0.000
148	A	288	ASP	-1	-0.864	-0.959	16.328	0.019	0.019	0.000	0.000	0.000	0.000
149	A	289	ASP	-1	-0.864	-0.932	19.069	0.051	0.051	0.000	0.000	0.000	0.000
150	A	290	GLU	-1	-0.968	-0.959	17.122	0.244	0.244	0.000	0.000	0.000	0.000
151	A	291	ASN	0	0.005	-0.024	13.390	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	292	GLY	0	0.018	0.007	14.150	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	293	TYR	0	-0.068	-0.042	16.158	0.022	0.022	0.000	0.000	0.000	0.000
154	A	294	LEU	0	-0.029	-0.017	15.312	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	295	VAL	0	-0.053	-0.026	18.855	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	296	GLU	-1	-0.891	-0.955	20.221	0.076	0.076	0.000	0.000	0.000	0.000
157	A	297	PRO	0	-0.057	-0.039	20.485	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	298	LYS	1	0.867	0.922	22.057	0.039	0.039	0.000	0.000	0.000	0.000
159	A	299	SER	0	0.030	0.022	24.560	0.008	0.008	0.000	0.000	0.000	0.000
160	A	300	SER	0	0.038	0.024	25.768	0.001	0.001	0.000	0.000	0.000	0.000
161	A	301	GLN	0	0.034	0.016	27.166	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	302	GLN	0	0.067	0.034	24.941	0.003	0.003	0.000	0.000	0.000	0.000
163	A	303	ILE	0	-0.012	-0.007	21.926	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	304	ALA	0	0.011	0.000	24.350	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	305	ASP	-1	-0.861	-0.924	27.500	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	306	LYS	1	0.914	0.962	22.346	0.002	0.002	0.000	0.000	0.000	0.000
167	A	307	LEU	0	-0.014	-0.008	22.697	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	308	ASP	-1	-0.827	-0.885	25.066	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	309	MET	0	0.018	0.016	25.576	0.000	0.000	0.000	0.000	0.000	0.000
170	A	310	LEU	0	-0.017	-0.010	20.566	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	311	ILE	0	-0.034	-0.013	24.733	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	312	SER	0	-0.047	-0.047	27.209	0.002	0.002	0.000	0.000	0.000	0.000
173	A	313	ASP	-1	-0.917	-0.918	27.447	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	314	SER	0	0.041	0.008	25.989	0.000	0.000	0.000	0.000	0.000	0.000
175	A	315	LYS	1	0.931	0.961	25.051	0.027	0.027	0.000	0.000	0.000	0.000
176	A	316	LEU	0	0.039	0.039	23.372	0.000	0.000	0.000	0.000	0.000	0.000
177	A	317	ARG	1	0.846	0.920	21.292	0.141	0.141	0.000	0.000	0.000	0.000
178	A	318	TYR	0	-0.037	-0.033	20.269	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	319	LYS	1	0.923	0.968	19.835	-0.054	-0.054	0.000	0.000	0.000	0.000
180	A	320	ILE	0	0.012	0.027	17.369	0.004	0.004	0.000	0.000	0.000	0.000
181	A	321	ALA	0	0.007	-0.006	15.858	0.005	0.005	0.000	0.000	0.000	0.000
182	A	322	GLN	0	-0.027	-0.012	14.833	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	323	ASN	0	0.021	0.013	14.987	0.014	0.014	0.000	0.000	0.000	0.000
184	A	324	GLY	0	0.047	0.013	12.085	0.066	0.066	0.000	0.000	0.000	0.000
185	A	325	TYR	0	-0.022	-0.012	10.429	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	326	ASP	-1	-0.833	-0.918	10.623	0.007	0.007	0.000	0.000	0.000	0.000
187	A	327	LEU	0	-0.018	0.012	8.703	0.119	0.119	0.000	0.000	0.000	0.000
188	A	328	VAL	0	-0.022	-0.020	5.752	0.283	0.283	0.000	0.000	0.000	0.000
189	A	329	THR	0	-0.064	-0.041	6.153	0.148	0.148	0.000	0.000	0.000	0.000
190	A	330	THR	0	-0.053	-0.020	8.606	0.031	0.031	0.000	0.000	0.000	0.000
191	A	331	LYS	1	0.894	0.944	7.189	-1.171	-1.171	0.000	0.000	0.000	0.000
192	A	332	TYR	0	-0.005	-0.006	2.331	0.038	0.523	0.861	-0.626	-0.720	-0.001
193	A	333	LYS	1	0.984	1.013	2.662	-3.094	-1.803	1.952	-1.908	-1.335	-0.018
194	A	334	ILE	0	-0.035	-0.015	2.813	0.416	0.922	0.353	-0.219	-0.640	-0.001
195	A	335	GLN	0	-0.009	0.000	4.291	0.383	0.446	0.000	-0.019	-0.044	0.000

Top

Graph

Manual

About

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