FMO DATABASE

FMODB ID: QV15Y

Calculation Name: 1NBQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NBQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y624

Base Structure: X-ray

Registration Date: 2023-09-21

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2016564.793831
FMO2-HF: Nuclear repulsion	1935367.344744
FMO2-HF: Total energy	-81197.449088
FMO2-MP2: Total energy	-81429.375452

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:25:ALA)

Summations of interaction energy for fragment #1(A:25:ALA)

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.
-6.976	-6.762	6.853	-3.34	-3.724	-0.032

Interaction energy analysis for fragmet #1(A:25:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.031

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	27	GLY	0	0.014	0.009	3.860	-0.602	0.406	-0.001	-0.469	-0.537	0.002
4	A	28	SER	0	-0.036	-0.024	6.434	0.307	0.307	0.000	0.000	0.000	0.000
5	A	29	VAL	0	-0.041	-0.013	9.051	-0.003	-0.003	0.000	0.000	0.000	0.000
6	A	30	THR	0	-0.031	-0.013	11.602	0.122	0.122	0.000	0.000	0.000	0.000
7	A	31	VAL	0	0.032	0.003	15.304	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	32	HIS	0	-0.044	-0.019	17.846	0.048	0.048	0.000	0.000	0.000	0.000
9	A	33	SER	0	0.027	-0.016	21.629	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	34	SER	0	0.002	0.005	25.033	0.006	0.006	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.881	-0.935	28.028	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	36	PRO	0	-0.006	-0.002	28.497	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.857	-0.915	29.810	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	38	VAL	0	0.047	0.037	31.640	0.003	0.003	0.000	0.000	0.000	0.000
15	A	39	ARG	1	0.889	0.930	34.386	0.043	0.043	0.000	0.000	0.000	0.000
16	A	40	ILE	0	-0.002	0.007	37.660	0.000	0.000	0.000	0.000	0.000	0.000
17	A	41	PRO	0	-0.011	0.010	40.073	0.000	0.000	0.000	0.000	0.000	0.000
18	A	42	GLU	-1	-0.756	-0.859	41.959	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	43	ASN	0	-0.047	-0.034	42.303	0.003	0.003	0.000	0.000	0.000	0.000
20	A	44	ASN	0	-0.064	-0.016	40.796	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	45	PRO	0	-0.007	-0.006	37.637	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	46	VAL	0	0.010	0.010	33.834	0.003	0.003	0.000	0.000	0.000	0.000
23	A	47	LYS	1	0.833	0.921	26.737	0.140	0.140	0.000	0.000	0.000	0.000
24	A	48	LEU	0	0.021	0.028	28.310	0.005	0.005	0.000	0.000	0.000	0.000
25	A	49	SER	0	-0.012	-0.018	26.445	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	50	CYS	0	-0.077	-0.012	20.713	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	51	ALA	0	0.007	0.011	20.562	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	52	TYR	0	0.020	0.016	14.594	0.004	0.004	0.000	0.000	0.000	0.000
29	A	53	SER	0	-0.015	-0.015	14.457	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.053	0.019	10.731	0.018	0.018	0.000	0.000	0.000	0.000
31	A	55	PHE	0	-0.048	-0.016	8.738	-0.215	-0.215	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.059	-0.063	6.884	0.102	0.102	0.000	0.000	0.000	0.000
33	A	57	SER	0	-0.064	-0.042	8.618	0.158	0.158	0.000	0.000	0.000	0.000
34	A	58	PRO	0	-0.010	0.019	10.275	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	59	ARG	1	0.771	0.860	12.356	0.529	0.529	0.000	0.000	0.000	0.000
36	A	60	VAL	0	-0.015	-0.014	14.641	0.007	0.007	0.000	0.000	0.000	0.000
37	A	61	GLU	-1	-0.804	-0.879	17.536	-0.274	-0.274	0.000	0.000	0.000	0.000
38	A	62	TRP	0	-0.002	-0.026	20.102	0.007	0.007	0.000	0.000	0.000	0.000
39	A	63	LYS	1	0.856	0.915	21.212	0.127	0.127	0.000	0.000	0.000	0.000
40	A	64	PHE	0	-0.049	-0.015	25.283	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	65	ASP	-1	-0.762	-0.860	27.082	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	66	GLN	0	-0.028	-0.039	30.293	0.000	0.000	0.000	0.000	0.000	0.000
43	A	67	GLY	0	0.022	0.016	34.109	0.002	0.002	0.000	0.000	0.000	0.000
44	A	68	ASP	-1	-0.907	-0.955	33.450	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	69	THR	0	-0.063	-0.017	33.571	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	70	THR	0	-0.003	-0.025	26.882	0.001	0.001	0.000	0.000	0.000	0.000
47	A	71	ARG	1	0.817	0.909	29.241	0.070	0.070	0.000	0.000	0.000	0.000
48	A	72	LEU	0	0.013	0.004	23.138	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	73	VAL	0	-0.020	0.012	26.451	0.006	0.006	0.000	0.000	0.000	0.000
50	A	74	CYS	0	-0.088	-0.052	22.776	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	75	TYR	0	0.032	0.015	20.030	0.004	0.004	0.000	0.000	0.000	0.000
52	A	76	ASN	0	0.002	-0.015	18.169	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	77	ASN	0	-0.018	0.005	15.882	0.010	0.010	0.000	0.000	0.000	0.000
54	A	78	LYS	1	0.846	0.913	20.060	0.163	0.163	0.000	0.000	0.000	0.000
55	A	79	ILE	0	-0.003	0.016	23.872	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	80	THR	0	-0.016	-0.027	26.276	0.000	0.000	0.000	0.000	0.000	0.000
57	A	81	ALA	0	0.071	0.010	28.447	0.006	0.006	0.000	0.000	0.000	0.000
58	A	82	SER	0	-0.058	-0.020	31.906	0.004	0.004	0.000	0.000	0.000	0.000
59	A	83	TYR	0	0.048	0.028	30.983	0.005	0.005	0.000	0.000	0.000	0.000
60	A	84	GLU	-1	-0.834	-0.898	30.380	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.870	-0.933	32.660	-0.083	-0.083	0.000	0.000	0.000	0.000
62	A	86	ARG	1	0.769	0.865	35.238	0.078	0.078	0.000	0.000	0.000	0.000
63	A	87	VAL	0	-0.007	0.007	29.647	0.001	0.001	0.000	0.000	0.000	0.000
64	A	88	THR	0	-0.028	-0.013	29.771	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	89	PHE	0	0.072	0.017	19.950	0.004	0.004	0.000	0.000	0.000	0.000
66	A	90	LEU	0	0.001	0.002	24.515	0.003	0.003	0.000	0.000	0.000	0.000
67	A	91	PRO	0	0.010	-0.001	19.757	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	92	THR	0	0.040	0.028	20.824	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	93	GLY	0	0.038	0.021	23.499	0.016	0.016	0.000	0.000	0.000	0.000
70	A	94	ILE	0	-0.003	0.015	24.720	0.001	0.001	0.000	0.000	0.000	0.000
71	A	95	THR	0	-0.024	-0.030	27.317	0.007	0.007	0.000	0.000	0.000	0.000
72	A	96	PHE	0	-0.004	0.007	30.680	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	97	LYS	1	0.818	0.887	33.993	0.096	0.096	0.000	0.000	0.000	0.000
74	A	98	SER	0	0.056	0.020	37.343	0.005	0.005	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.049	0.002	36.047	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	100	THR	0	0.036	-0.001	38.656	0.003	0.003	0.000	0.000	0.000	0.000
77	A	101	ARG	1	0.861	0.888	39.547	0.036	0.036	0.000	0.000	0.000	0.000
78	A	102	GLU	-1	-0.885	-0.938	39.199	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	103	ASP	-1	-0.805	-0.861	35.358	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	104	THR	0	0.027	0.008	35.243	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	105	GLY	0	0.025	0.015	33.981	0.003	0.003	0.000	0.000	0.000	0.000
82	A	106	THR	0	-0.060	-0.033	28.389	0.000	0.000	0.000	0.000	0.000	0.000
83	A	107	TYR	0	0.024	0.015	27.493	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	108	THR	0	-0.024	-0.018	22.064	0.011	0.011	0.000	0.000	0.000	0.000
85	A	110	MET	0	0.005	0.006	17.773	0.023	0.023	0.000	0.000	0.000	0.000
86	A	111	VAL	0	0.020	0.008	13.345	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	112	SER	0	0.012	0.015	10.988	0.030	0.030	0.000	0.000	0.000	0.000
88	A	113	GLU	-1	-0.750	-0.852	5.539	-1.388	-1.388	0.000	0.000	0.000	0.000
89	A	114	GLU	-1	-0.828	-0.912	8.490	-0.624	-0.624	0.000	0.000	0.000	0.000
90	A	115	GLY	0	-0.061	-0.033	6.977	-0.366	-0.366	0.000	0.000	0.000	0.000
91	A	116	GLY	0	-0.010	-0.011	7.671	0.100	0.100	0.000	0.000	0.000	0.000
92	A	117	ASN	0	-0.044	-0.014	1.982	-5.621	-6.418	6.855	-2.855	-3.202	-0.034
93	A	118	SER	0	0.090	0.022	4.544	0.668	0.671	-0.001	-0.016	0.015	0.000
94	A	119	TYR	0	-0.058	-0.059	7.665	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	120	GLY	0	0.023	0.016	11.391	0.070	0.070	0.000	0.000	0.000	0.000
96	A	121	GLU	-1	-0.809	-0.872	14.979	-0.155	-0.155	0.000	0.000	0.000	0.000
97	A	122	VAL	0	-0.023	-0.013	18.668	0.017	0.017	0.000	0.000	0.000	0.000
98	A	123	LYS	1	0.800	0.885	22.144	0.069	0.069	0.000	0.000	0.000	0.000
99	A	124	VAL	0	0.006	0.023	25.350	0.009	0.009	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.872	0.919	28.251	0.042	0.042	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.030	-0.012	31.695	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	127	ILE	0	-0.019	-0.008	34.422	0.003	0.003	0.000	0.000	0.000	0.000
103	A	128	VAL	0	0.039	0.016	37.857	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	129	LEU	0	-0.029	-0.007	40.120	0.003	0.003	0.000	0.000	0.000	0.000
105	A	130	VAL	0	0.017	-0.001	43.527	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	131	PRO	0	-0.017	-0.012	46.821	0.001	0.001	0.000	0.000	0.000	0.000
107	A	132	PRO	0	-0.005	0.021	50.382	0.000	0.000	0.000	0.000	0.000	0.000
108	A	133	SER	0	-0.006	-0.041	52.325	0.000	0.000	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.818	0.902	54.812	0.019	0.019	0.000	0.000	0.000	0.000
110	A	135	PRO	0	-0.012	0.001	57.242	0.000	0.000	0.000	0.000	0.000	0.000
111	A	136	THR	0	-0.027	-0.011	58.122	0.001	0.001	0.000	0.000	0.000	0.000
112	A	137	VAL	0	-0.008	-0.028	59.664	0.000	0.000	0.000	0.000	0.000	0.000
113	A	138	ASN	0	-0.052	-0.019	62.371	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	ILE	0	0.024	0.018	64.638	0.000	0.000	0.000	0.000	0.000	0.000
115	A	140	PRO	0	0.012	0.021	67.588	0.000	0.000	0.000	0.000	0.000	0.000
116	A	141	SER	0	0.049	0.002	70.578	0.000	0.000	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.051	-0.028	73.864	0.000	0.000	0.000	0.000	0.000	0.000
118	A	143	ALA	0	-0.010	0.004	72.219	0.000	0.000	0.000	0.000	0.000	0.000
119	A	144	THR	0	-0.009	-0.002	74.326	0.000	0.000	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.022	-0.009	74.921	0.000	0.000	0.000	0.000	0.000	0.000
121	A	146	GLY	0	-0.006	-0.001	75.238	0.000	0.000	0.000	0.000	0.000	0.000
122	A	147	ASN	0	-0.065	-0.031	71.976	0.001	0.001	0.000	0.000	0.000	0.000
123	A	148	ARG	1	0.885	0.937	61.182	0.005	0.005	0.000	0.000	0.000	0.000
124	A	149	ALA	0	-0.010	-0.007	68.299	0.000	0.000	0.000	0.000	0.000	0.000
125	A	150	VAL	0	-0.046	-0.018	62.292	0.000	0.000	0.000	0.000	0.000	0.000
126	A	151	LEU	0	0.007	0.018	64.277	0.000	0.000	0.000	0.000	0.000	0.000
127	A	152	THR	0	-0.017	-0.023	59.701	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	CYS	0	-0.014	-0.006	58.745	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	SER	0	0.000	0.002	54.844	0.000	0.000	0.000	0.000	0.000	0.000
130	A	155	GLU	-1	-0.754	-0.851	51.752	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.048	-0.018	48.826	0.001	0.001	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.795	-0.845	49.130	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	158	GLY	0	-0.039	-0.019	47.873	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.071	-0.026	42.476	0.000	0.000	0.000	0.000	0.000	0.000
135	A	160	PRO	0	0.009	-0.025	42.852	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	161	PRO	0	0.037	0.010	43.772	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	SER	0	-0.028	-0.031	46.965	0.001	0.001	0.000	0.000	0.000	0.000
138	A	163	GLU	-1	-0.965	-0.967	49.987	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	164	TYR	0	-0.028	-0.046	52.221	0.000	0.000	0.000	0.000	0.000	0.000
140	A	165	THR	0	-0.054	-0.025	55.951	0.001	0.001	0.000	0.000	0.000	0.000
141	A	166	TRP	0	0.006	-0.009	58.927	0.000	0.000	0.000	0.000	0.000	0.000
142	A	167	PHE	0	-0.026	-0.017	62.204	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	LYS	1	0.835	0.908	65.721	0.007	0.007	0.000	0.000	0.000	0.000
144	A	169	ASP	-1	-0.834	-0.909	69.300	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	170	GLY	0	-0.009	0.004	68.936	0.000	0.000	0.000	0.000	0.000	0.000
146	A	171	ILE	0	-0.048	-0.020	68.116	0.000	0.000	0.000	0.000	0.000	0.000
147	A	172	VAL	0	0.010	0.002	62.029	0.000	0.000	0.000	0.000	0.000	0.000
148	A	173	MET	0	-0.001	0.010	63.283	0.001	0.001	0.000	0.000	0.000	0.000
149	A	174	PRO	0	-0.039	-0.010	62.388	0.000	0.000	0.000	0.000	0.000	0.000
150	A	175	THR	0	0.043	0.021	56.760	0.000	0.000	0.000	0.000	0.000	0.000
151	A	176	ASN	0	0.001	0.022	60.231	0.000	0.000	0.000	0.000	0.000	0.000
152	A	177	PRO	0	0.078	0.063	62.460	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	LYS	1	0.919	0.939	65.413	0.002	0.002	0.000	0.000	0.000	0.000
154	A	179	SER	0	-0.045	-0.021	65.644	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	THR	0	0.005	0.003	67.655	0.000	0.000	0.000	0.000	0.000	0.000
156	A	181	ARG	1	0.898	0.929	61.997	0.005	0.005	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.029	0.030	69.299	0.000	0.000	0.000	0.000	0.000	0.000
158	A	183	PHE	0	0.074	0.021	68.589	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	SER	0	-0.026	-0.019	70.078	0.000	0.000	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.058	-0.031	71.079	0.000	0.000	0.000	0.000	0.000	0.000
161	A	186	SER	0	0.016	-0.006	69.841	0.000	0.000	0.000	0.000	0.000	0.000
162	A	187	SER	0	-0.061	-0.049	68.686	0.001	0.001	0.000	0.000	0.000	0.000
163	A	188	TYR	0	-0.024	-0.025	63.400	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	VAL	0	-0.017	-0.011	59.593	0.000	0.000	0.000	0.000	0.000	0.000
165	A	190	LEU	0	0.009	0.001	58.941	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	191	ASN	0	0.032	0.017	53.232	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	PRO	0	0.032	0.009	53.009	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	193	THR	0	0.050	0.028	48.165	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	194	THR	0	-0.033	-0.016	51.129	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	195	GLY	0	0.020	0.018	53.562	0.000	0.000	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.881	-0.933	56.824	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	197	LEU	0	-0.044	-0.013	58.990	0.000	0.000	0.000	0.000	0.000	0.000
173	A	198	VAL	0	-0.028	-0.013	61.160	0.000	0.000	0.000	0.000	0.000	0.000
174	A	199	PHE	0	0.025	0.012	63.989	0.001	0.001	0.000	0.000	0.000	0.000
175	A	200	ASP	-1	-0.868	-0.941	66.793	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	201	PRO	0	-0.031	0.013	68.674	0.000	0.000	0.000	0.000	0.000	0.000
177	A	202	LEU	0	-0.020	-0.009	71.312	0.000	0.000	0.000	0.000	0.000	0.000
178	A	203	SER	0	0.017	-0.007	72.665	0.000	0.000	0.000	0.000	0.000	0.000
179	A	204	ALA	0	0.080	0.029	75.535	0.000	0.000	0.000	0.000	0.000	0.000
180	A	205	SER	0	-0.028	-0.023	75.264	0.000	0.000	0.000	0.000	0.000	0.000
181	A	206	ASP	-1	-0.759	-0.846	71.765	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	207	THR	0	0.010	0.024	72.877	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	208	GLY	0	-0.023	-0.007	73.460	0.000	0.000	0.000	0.000	0.000	0.000
184	A	209	GLU	-1	-0.910	-0.966	71.248	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	210	TYR	0	-0.022	-0.035	67.060	0.000	0.000	0.000	0.000	0.000	0.000
186	A	211	SER	0	-0.008	-0.006	65.177	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	GLU	-1	-0.822	-0.898	57.655	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	214	ALA	0	0.020	0.014	54.494	0.001	0.001	0.000	0.000	0.000	0.000
189	A	215	ARG	1	0.870	0.910	53.251	0.015	0.015	0.000	0.000	0.000	0.000
190	A	216	ASN	0	0.030	0.012	47.594	0.002	0.002	0.000	0.000	0.000	0.000
191	A	217	GLY	0	-0.008	0.004	47.644	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	218	TYR	0	-0.012	-0.014	47.029	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	219	GLY	0	0.020	0.011	49.169	0.001	0.001	0.000	0.000	0.000	0.000
194	A	220	THR	0	-0.055	-0.038	51.539	0.001	0.001	0.000	0.000	0.000	0.000
195	A	221	PRO	0	-0.003	0.022	54.928	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	222	MET	0	0.014	0.013	56.313	0.001	0.001	0.000	0.000	0.000	0.000
197	A	223	THR	0	-0.015	-0.010	58.390	0.001	0.001	0.000	0.000	0.000	0.000
198	A	224	SER	0	0.030	0.004	61.553	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	ASN	0	-0.047	-0.031	62.786	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	226	ALA	0	0.021	0.028	66.233	0.000	0.000	0.000	0.000	0.000	0.000
201	A	227	VAL	0	-0.021	-0.015	67.888	0.000	0.000	0.000	0.000	0.000	0.000
202	A	228	ARG	1	0.848	0.903	70.354	0.008	0.008	0.000	0.000	0.000	0.000
203	A	229	MET	0	-0.043	-0.007	70.369	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	GLU	-1	-0.797	-0.872	73.593	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	231	ALA	0	0.012	-0.001	75.491	0.000	0.000	0.000	0.000	0.000	0.000
206	A	232	VAL	0	-0.027	-0.018	76.850	0.000	0.000	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.952	-0.969	79.245	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ALA)