FMO DATABASE

FMODB ID: 662GZ

Calculation Name: 1YQ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YQ8

Chain ID: A

ChEMBL ID:

UniProt ID: P22536

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1574405.244223
FMO2-HF: Nuclear repulsion	1506254.181861
FMO2-HF: Total energy	-68151.062362
FMO2-MP2: Total energy	-68349.436351

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:142:VAL)

Summations of interaction energy for fragment #1(A:142:VAL)

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.
-4.692	-0.574	-0.032	-2.358	-1.728	0.002

Interaction energy analysis for fragmet #1(A:142:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.001

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	144	VAL	0	-0.010	-0.005	3.836	-2.834	1.284	-0.032	-2.358	-1.728	0.002
4	A	145	GLU	-1	-0.932	-0.954	5.831	-1.208	-1.208	0.000	0.000	0.000	0.000
5	A	146	ASP	-1	-0.886	-0.908	8.545	-0.357	-0.357	0.000	0.000	0.000	0.000
6	A	147	SER	0	0.002	0.000	11.932	0.012	0.012	0.000	0.000	0.000	0.000
7	A	148	GLY	0	-0.016	0.005	15.101	0.036	0.036	0.000	0.000	0.000	0.000
8	A	149	ALA	0	-0.030	-0.008	18.411	0.031	0.031	0.000	0.000	0.000	0.000
9	A	150	SER	0	-0.030	-0.024	17.438	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	151	PHE	0	0.074	-0.004	18.916	0.030	0.030	0.000	0.000	0.000	0.000
11	A	152	GLY	0	0.028	0.025	17.262	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	153	GLH	0	-0.052	-0.049	10.888	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	154	SER	0	0.007	0.024	13.188	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	155	LEU	0	0.127	0.069	7.934	0.112	0.112	0.000	0.000	0.000	0.000
15	A	156	LEU	0	-0.081	-0.070	10.962	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	157	ASP	-1	-0.855	-0.908	12.853	-0.119	-0.119	0.000	0.000	0.000	0.000
17	A	158	THR	0	0.004	0.011	8.176	0.033	0.033	0.000	0.000	0.000	0.000
18	A	159	THR	0	-0.055	-0.038	11.029	0.118	0.118	0.000	0.000	0.000	0.000
19	A	160	SER	0	0.000	-0.022	14.015	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	161	GLU	-1	-0.816	-0.916	15.217	0.088	0.088	0.000	0.000	0.000	0.000
21	A	162	PRO	0	0.058	0.024	12.666	0.019	0.019	0.000	0.000	0.000	0.000
22	A	163	GLY	0	-0.059	-0.009	9.652	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	164	LYS	1	0.802	0.884	9.748	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	165	ILE	0	-0.006	0.005	5.699	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	166	LEU	0	-0.026	-0.005	9.188	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	167	VAL	0	0.041	0.013	10.426	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	168	LYS	1	0.784	0.910	13.003	0.293	0.293	0.000	0.000	0.000	0.000
28	A	169	ARG	1	0.969	0.982	16.701	0.138	0.138	0.000	0.000	0.000	0.000
29	A	170	ILE	0	0.034	0.014	19.479	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	171	SER	0	-0.003	0.008	22.020	0.015	0.015	0.000	0.000	0.000	0.000
31	A	172	GLY	0	0.038	0.012	25.683	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	173	GLY	0	-0.023	-0.005	28.748	0.012	0.012	0.000	0.000	0.000	0.000
33	A	174	SER	0	-0.018	-0.036	31.112	0.007	0.007	0.000	0.000	0.000	0.000
34	A	175	GLY	0	0.006	0.009	34.600	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	176	ILE	0	-0.037	-0.015	28.955	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	177	THR	0	-0.046	-0.018	31.228	0.012	0.012	0.000	0.000	0.000	0.000
37	A	178	VAL	0	0.002	0.010	25.600	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	179	THR	0	-0.003	-0.002	27.861	0.012	0.012	0.000	0.000	0.000	0.000
39	A	180	ASP	-1	-0.945	-0.982	23.696	-0.213	-0.213	0.000	0.000	0.000	0.000
40	A	181	TYR	0	-0.081	-0.027	25.646	0.023	0.023	0.000	0.000	0.000	0.000
41	A	182	GLY	0	0.005	-0.015	23.449	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	183	ASP	-1	-0.986	-0.991	21.538	-0.290	-0.290	0.000	0.000	0.000	0.000
43	A	184	GLN	0	-0.040	-0.019	20.353	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	185	VAL	0	-0.009	0.003	20.781	0.026	0.026	0.000	0.000	0.000	0.000
45	A	186	GLU	-1	-0.853	-0.920	23.415	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	187	ILE	0	-0.050	-0.023	23.389	0.013	0.013	0.000	0.000	0.000	0.000
47	A	188	GLU	-1	-0.907	-0.949	27.720	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	189	ALA	0	-0.021	-0.019	31.501	0.001	0.001	0.000	0.000	0.000	0.000
49	A	190	SER	0	-0.011	-0.006	33.844	0.007	0.007	0.000	0.000	0.000	0.000
50	A	199	VAL	0	-0.006	0.001	37.269	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	200	THR	0	-0.018	-0.039	37.665	0.000	0.000	0.000	0.000	0.000	0.000
52	A	201	ASP	-1	-0.778	-0.863	40.022	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	202	ALA	0	0.018	-0.003	43.684	0.000	0.000	0.000	0.000	0.000	0.000
54	A	203	LEU	0	-0.024	0.006	46.694	0.001	0.001	0.000	0.000	0.000	0.000
55	A	204	SER	0	-0.030	-0.023	50.064	0.001	0.001	0.000	0.000	0.000	0.000
56	A	205	LEU	0	0.003	-0.015	52.694	0.001	0.001	0.000	0.000	0.000	0.000
57	A	206	MET	0	0.010	0.015	56.207	0.000	0.000	0.000	0.000	0.000	0.000
58	A	207	TYR	0	-0.030	-0.050	59.350	0.001	0.001	0.000	0.000	0.000	0.000
59	A	208	SER	0	0.097	0.041	62.359	0.001	0.001	0.000	0.000	0.000	0.000
60	A	209	THR	0	0.007	0.006	65.793	0.000	0.000	0.000	0.000	0.000	0.000
61	A	210	SER	0	-0.048	-0.028	66.542	0.001	0.001	0.000	0.000	0.000	0.000
62	A	211	THR	0	-0.049	-0.035	61.713	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	212	GLY	0	0.061	0.024	63.229	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	213	GLY	0	0.024	0.049	64.643	0.000	0.000	0.000	0.000	0.000	0.000
65	A	214	PRO	0	-0.028	-0.004	66.871	0.001	0.001	0.000	0.000	0.000	0.000
66	A	215	ALA	0	0.048	0.013	70.372	0.000	0.000	0.000	0.000	0.000	0.000
67	A	216	SER	0	-0.020	-0.031	73.112	0.000	0.000	0.000	0.000	0.000	0.000
68	A	217	ILE	0	-0.023	0.008	68.519	0.000	0.000	0.000	0.000	0.000	0.000
69	A	218	ALA	0	0.011	-0.011	72.599	0.000	0.000	0.000	0.000	0.000	0.000
70	A	219	ALA	0	-0.009	-0.003	74.611	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	220	ASN	0	-0.099	-0.043	75.234	0.000	0.000	0.000	0.000	0.000	0.000
72	A	221	ALA	0	0.076	0.027	73.797	0.001	0.001	0.000	0.000	0.000	0.000
73	A	222	LEU	0	-0.038	-0.007	67.687	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	223	THR	0	0.018	0.010	69.130	0.001	0.001	0.000	0.000	0.000	0.000
75	A	224	ASP	-1	-0.855	-0.930	63.824	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	225	PHE	0	0.009	-0.012	62.914	0.001	0.001	0.000	0.000	0.000	0.000
77	A	226	ASP	-1	-0.783	-0.836	62.687	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	227	LEU	0	-0.042	-0.029	58.286	0.000	0.000	0.000	0.000	0.000	0.000
79	A	228	SER	0	-0.037	-0.049	58.693	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	229	GLY	0	0.004	-0.015	59.137	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	230	ALA	0	-0.050	-0.003	58.578	0.000	0.000	0.000	0.000	0.000	0.000
82	A	231	LEU	0	0.009	0.011	56.693	0.000	0.000	0.000	0.000	0.000	0.000
83	A	232	THR	0	0.000	-0.026	51.372	0.000	0.000	0.000	0.000	0.000	0.000
84	A	233	VAL	0	-0.026	0.003	53.017	0.000	0.000	0.000	0.000	0.000	0.000
85	A	234	ASN	0	-0.014	-0.013	46.507	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	235	SER	0	0.032	0.003	47.154	0.003	0.003	0.000	0.000	0.000	0.000
87	A	236	VAL	0	-0.015	0.008	41.606	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	237	GLY	0	0.064	0.056	41.922	0.000	0.000	0.000	0.000	0.000	0.000
89	A	238	THR	0	-0.027	-0.029	42.747	0.002	0.002	0.000	0.000	0.000	0.000
90	A	239	GLY	0	-0.017	-0.004	44.101	0.003	0.003	0.000	0.000	0.000	0.000
91	A	240	LEU	0	-0.031	-0.008	45.382	0.003	0.003	0.000	0.000	0.000	0.000
92	A	241	THR	0	0.019	0.011	48.629	0.001	0.001	0.000	0.000	0.000	0.000
93	A	242	LYS	1	0.867	0.956	51.288	0.042	0.042	0.000	0.000	0.000	0.000
94	A	243	SER	0	-0.021	-0.049	54.998	0.001	0.001	0.000	0.000	0.000	0.000
95	A	244	ALA	0	0.038	0.005	57.546	0.000	0.000	0.000	0.000	0.000	0.000
96	A	245	ALA	0	-0.046	-0.013	59.540	0.001	0.001	0.000	0.000	0.000	0.000
97	A	246	GLY	0	0.031	0.006	58.406	0.000	0.000	0.000	0.000	0.000	0.000
98	A	247	ILE	0	-0.015	0.003	52.016	0.000	0.000	0.000	0.000	0.000	0.000
99	A	248	GLN	0	-0.026	0.022	52.418	0.002	0.002	0.000	0.000	0.000	0.000
100	A	249	LEU	0	0.013	-0.002	48.594	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	250	ALA	0	-0.002	0.003	45.557	0.002	0.002	0.000	0.000	0.000	0.000
102	A	251	ALA	0	0.064	0.007	45.187	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	252	GLY	0	0.001	-0.002	42.334	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	253	LYS	1	0.857	0.918	40.656	0.071	0.071	0.000	0.000	0.000	0.000
105	A	254	SER	0	0.023	0.034	44.165	0.000	0.000	0.000	0.000	0.000	0.000
106	A	255	GLY	0	-0.028	-0.012	43.265	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	256	LEU	0	0.016	-0.001	43.421	0.004	0.004	0.000	0.000	0.000	0.000
108	A	257	TYR	0	-0.017	-0.048	45.499	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	258	GLN	0	0.013	0.011	47.888	0.001	0.001	0.000	0.000	0.000	0.000
110	A	259	ILE	0	-0.016	-0.025	49.460	0.000	0.000	0.000	0.000	0.000	0.000
111	A	260	THR	0	-0.027	-0.009	52.888	0.000	0.000	0.000	0.000	0.000	0.000
112	A	261	MET	0	-0.013	0.028	55.518	0.000	0.000	0.000	0.000	0.000	0.000
113	A	262	THR	0	-0.002	-0.013	58.497	0.000	0.000	0.000	0.000	0.000	0.000
114	A	263	VAL	0	0.003	0.003	61.170	0.001	0.001	0.000	0.000	0.000	0.000
115	A	264	LYS	1	0.903	0.954	64.666	0.037	0.037	0.000	0.000	0.000	0.000
116	A	265	ASN	0	0.066	0.017	66.992	0.000	0.000	0.000	0.000	0.000	0.000
117	A	266	ASN	0	0.064	0.018	70.037	0.000	0.000	0.000	0.000	0.000	0.000
118	A	267	THR	0	0.003	0.010	72.440	0.000	0.000	0.000	0.000	0.000	0.000
119	A	268	VAL	0	0.008	0.027	74.395	0.001	0.001	0.000	0.000	0.000	0.000
120	A	269	THR	0	-0.021	0.007	74.024	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	270	THR	0	0.046	0.030	75.646	0.000	0.000	0.000	0.000	0.000	0.000
122	A	271	GLY	0	0.035	0.036	76.177	0.000	0.000	0.000	0.000	0.000	0.000
123	A	272	ASN	0	-0.039	-0.050	72.004	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	273	TYR	0	-0.022	-0.039	68.553	0.001	0.001	0.000	0.000	0.000	0.000
125	A	274	LEU	0	-0.022	-0.007	68.867	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	275	LEU	0	-0.005	-0.010	63.120	0.000	0.000	0.000	0.000	0.000	0.000
127	A	276	ARG	1	0.864	0.926	63.357	0.034	0.034	0.000	0.000	0.000	0.000
128	A	277	VAL	0	0.016	0.022	56.901	0.000	0.000	0.000	0.000	0.000	0.000
129	A	278	LYS	1	0.837	0.905	59.756	0.035	0.035	0.000	0.000	0.000	0.000
130	A	279	TYR	0	0.015	-0.014	51.640	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	280	GLY	0	0.040	0.036	57.104	0.000	0.000	0.000	0.000	0.000	0.000
132	A	281	SER	0	-0.030	-0.030	57.976	0.001	0.001	0.000	0.000	0.000	0.000
133	A	282	SER	0	-0.036	0.005	57.211	0.000	0.000	0.000	0.000	0.000	0.000
134	A	283	ASP	-1	-0.932	-0.983	59.390	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	284	PHE	0	0.023	0.011	56.230	0.000	0.000	0.000	0.000	0.000	0.000
136	A	285	VAL	0	0.013	-0.010	61.126	0.000	0.000	0.000	0.000	0.000	0.000
137	A	286	VAL	0	0.019	-0.001	62.659	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	287	ALA	0	-0.004	0.012	65.251	0.001	0.001	0.000	0.000	0.000	0.000
139	A	288	CYS	0	-0.032	-0.017	65.868	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	289	PRO	0	0.033	0.027	68.599	0.001	0.001	0.000	0.000	0.000	0.000
141	A	290	ALA	0	-0.019	0.009	71.057	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	291	SER	0	0.048	0.011	72.391	0.000	0.000	0.000	0.000	0.000	0.000
143	A	292	SER	0	-0.008	-0.037	73.216	0.000	0.000	0.000	0.000	0.000	0.000
144	A	293	LEU	0	-0.026	-0.002	70.998	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	294	THR	0	-0.012	0.010	67.830	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	295	ALA	0	0.006	0.016	69.742	0.000	0.000	0.000	0.000	0.000	0.000
147	A	296	GLY	0	-0.014	-0.031	67.285	0.000	0.000	0.000	0.000	0.000	0.000
148	A	297	GLY	0	0.041	0.028	65.614	0.001	0.001	0.000	0.000	0.000	0.000
149	A	298	THR	0	-0.041	-0.043	59.275	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	299	ILE	0	0.011	0.023	59.297	0.001	0.001	0.000	0.000	0.000	0.000
151	A	300	SER	0	-0.033	-0.027	54.388	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	301	LEU	0	-0.005	-0.014	54.308	0.001	0.001	0.000	0.000	0.000	0.000
153	A	302	LEU	0	0.031	0.042	47.038	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	303	ILE	0	-0.012	-0.005	50.710	0.001	0.001	0.000	0.000	0.000	0.000
155	A	304	TYR	0	0.010	0.004	45.116	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	305	CYS	0	-0.041	-0.003	48.525	0.003	0.003	0.000	0.000	0.000	0.000
157	A	306	ASN	0	0.034	0.008	48.052	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	307	VAL	0	-0.047	-0.020	47.102	0.002	0.002	0.000	0.000	0.000	0.000
159	A	308	LEU	0	-0.057	-0.025	47.985	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	309	GLY	0	-0.002	-0.006	49.192	0.000	0.000	0.000	0.000	0.000	0.000
161	A	310	VAL	0	-0.072	-0.024	49.781	0.002	0.002	0.000	0.000	0.000	0.000
162	A	311	VAL	0	0.084	0.021	51.935	0.000	0.000	0.000	0.000	0.000	0.000
163	A	312	SER	0	-0.025	-0.005	54.006	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	313	LEU	0	-0.034	-0.027	55.507	0.001	0.001	0.000	0.000	0.000	0.000
165	A	314	ASP	-1	-0.736	-0.845	51.216	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	315	VAL	0	-0.038	-0.034	53.010	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	316	LEU	0	-0.010	0.010	52.115	0.001	0.001	0.000	0.000	0.000	0.000
168	A	317	LYS	1	0.946	0.987	56.191	0.035	0.035	0.000	0.000	0.000	0.000
169	A	318	PHE	0	0.055	-0.007	55.533	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	319	SER	0	-0.020	-0.007	61.571	0.002	0.002	0.000	0.000	0.000	0.000
171	A	320	LEU	0	0.039	0.012	63.852	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	321	CYS	0	-0.006	0.022	67.145	0.001	0.001	0.000	0.000	0.000	0.000
173	A	322	ASN	0	0.006	0.009	70.634	0.000	0.000	0.000	0.000	0.000	0.000
174	A	323	ASP	-1	-0.778	-0.899	73.340	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	324	GLY	0	0.024	0.012	75.710	0.001	0.001	0.000	0.000	0.000	0.000
176	A	325	ALA	0	-0.021	-0.009	77.272	0.001	0.001	0.000	0.000	0.000	0.000
177	A	326	ALA	0	-0.009	0.001	76.012	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	327	LEU	0	-0.039	-0.014	70.290	0.000	0.000	0.000	0.000	0.000	0.000
179	A	328	SER	0	0.027	0.017	72.954	0.000	0.000	0.000	0.000	0.000	0.000
180	A	329	ASN	0	-0.079	-0.050	72.336	0.000	0.000	0.000	0.000	0.000	0.000
181	A	330	TYR	0	-0.055	-0.028	66.579	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	331	ILE	0	-0.005	0.001	63.181	0.000	0.000	0.000	0.000	0.000	0.000
183	A	332	ILE	0	-0.034	-0.017	61.736	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	333	ASN	0	-0.022	0.001	57.803	0.000	0.000	0.000	0.000	0.000	0.000
185	A	334	ILE	0	0.023	0.022	55.825	0.000	0.000	0.000	0.000	0.000	0.000
186	A	335	THR	0	-0.003	0.021	50.804	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	336	ALA	0	0.001	0.008	51.064	0.000	0.000	0.000	0.000	0.000	0.000
188	A	337	ALA	0	0.038	0.009	45.967	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	338	LYS	1	0.900	0.980	40.001	0.086	0.086	0.000	0.000	0.000	0.000
190	A	339	ILE	0	0.007	-0.007	42.068	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	340	ASN	0	-0.031	0.010	38.006	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:142:VAL)