FMO DATABASE

FMODB ID: R8548

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2015292.773665
FMO2-HF: Nuclear repulsion	1934097.421051
FMO2-HF: Total energy	-81195.352614
FMO2-MP2: Total energy	-81427.571036

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.
-6.335	-3.44	2.441	-2.281	-3.054	-0.022

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 : -0.025 / q_NPA : -0.025

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	0.010	0.019	3.888	-0.314	0.699	-0.004	-0.419	-0.590	0.002
4	A	28	SER	0	-0.010	-0.023	6.374	0.341	0.341	0.000	0.000	0.000	0.000
5	A	29	VAL	0	-0.061	-0.028	9.277	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	30	THR	0	-0.045	-0.020	12.035	0.101	0.101	0.000	0.000	0.000	0.000
7	A	31	VAL	0	0.057	0.031	15.640	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	32	HIS	0	-0.052	-0.016	18.216	0.045	0.045	0.000	0.000	0.000	0.000
9	A	33	SER	0	0.034	-0.011	21.949	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	34	SER	0	-0.011	-0.003	25.263	0.007	0.007	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.915	-0.974	27.997	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	36	PRO	0	0.009	0.012	28.465	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.911	-0.947	29.713	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	38	VAL	0	0.019	0.034	31.952	0.003	0.003	0.000	0.000	0.000	0.000
15	A	39	ARG	1	0.943	0.959	34.658	0.050	0.050	0.000	0.000	0.000	0.000
16	A	40	ILE	0	-0.019	0.002	37.930	0.000	0.000	0.000	0.000	0.000	0.000
17	A	41	PRO	0	0.000	0.015	40.335	0.000	0.000	0.000	0.000	0.000	0.000
18	A	42	GLU	-1	-0.827	-0.894	42.511	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	43	ASN	0	-0.034	-0.030	42.785	0.003	0.003	0.000	0.000	0.000	0.000
20	A	44	ASN	0	-0.042	0.009	41.447	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	45	PRO	0	0.001	0.005	37.694	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	46	VAL	0	0.008	0.004	34.307	0.002	0.002	0.000	0.000	0.000	0.000
23	A	47	LYS	1	0.897	0.962	26.964	0.143	0.143	0.000	0.000	0.000	0.000
24	A	48	LEU	0	0.041	0.045	28.540	0.005	0.005	0.000	0.000	0.000	0.000
25	A	49	SER	0	-0.040	-0.029	26.311	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	50	CYS	0	-0.043	-0.013	21.100	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	51	ALA	0	-0.001	0.023	20.953	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	52	TYR	0	0.017	-0.001	14.761	0.005	0.005	0.000	0.000	0.000	0.000
29	A	53	SER	0	-0.040	-0.032	14.653	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.079	0.032	11.002	0.036	0.036	0.000	0.000	0.000	0.000
31	A	55	PHE	0	-0.056	-0.036	8.934	-0.203	-0.203	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.038	-0.039	7.113	0.085	0.085	0.000	0.000	0.000	0.000
33	A	57	SER	0	-0.047	-0.030	9.366	0.175	0.175	0.000	0.000	0.000	0.000
34	A	58	PRO	0	-0.022	-0.002	10.788	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	59	ARG	1	0.791	0.891	12.621	0.519	0.519	0.000	0.000	0.000	0.000
36	A	60	VAL	0	-0.018	-0.012	14.963	0.009	0.009	0.000	0.000	0.000	0.000
37	A	61	GLU	-1	-0.807	-0.881	17.893	-0.275	-0.275	0.000	0.000	0.000	0.000
38	A	62	TRP	0	0.038	0.006	20.655	0.007	0.007	0.000	0.000	0.000	0.000
39	A	63	LYS	1	0.864	0.932	21.592	0.151	0.151	0.000	0.000	0.000	0.000
40	A	64	PHE	0	-0.023	-0.016	25.756	0.001	0.001	0.000	0.000	0.000	0.000
41	A	65	ASP	-1	-0.834	-0.904	27.674	-0.089	-0.089	0.000	0.000	0.000	0.000
42	A	66	GLN	0	-0.062	-0.052	30.919	0.001	0.001	0.000	0.000	0.000	0.000
43	A	67	GLY	0	-0.004	0.008	34.500	0.000	0.000	0.000	0.000	0.000	0.000
44	A	68	ASP	-1	-0.872	-0.931	34.357	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	69	THR	0	-0.080	-0.034	34.044	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	70	THR	0	0.027	-0.013	27.715	0.002	0.002	0.000	0.000	0.000	0.000
47	A	71	ARG	1	0.865	0.943	29.577	0.080	0.080	0.000	0.000	0.000	0.000
48	A	72	LEU	0	0.020	0.002	23.405	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	73	VAL	0	0.006	0.030	26.917	0.004	0.004	0.000	0.000	0.000	0.000
50	A	74	CYS	0	-0.110	-0.050	23.211	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	75	TYR	0	0.031	0.006	21.077	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	76	ASN	0	0.004	-0.013	18.811	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	77	ASN	0	-0.010	0.008	16.509	0.009	0.009	0.000	0.000	0.000	0.000
54	A	78	LYS	1	0.859	0.933	20.785	0.167	0.167	0.000	0.000	0.000	0.000
55	A	79	ILE	0	-0.021	0.005	24.372	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	80	THR	0	-0.041	-0.051	26.735	0.005	0.005	0.000	0.000	0.000	0.000
57	A	81	ALA	0	0.062	0.003	28.789	0.005	0.005	0.000	0.000	0.000	0.000
58	A	82	SER	0	-0.027	-0.014	32.344	0.002	0.002	0.000	0.000	0.000	0.000
59	A	83	TYR	0	0.039	0.023	31.268	0.005	0.005	0.000	0.000	0.000	0.000
60	A	84	GLU	-1	-0.833	-0.896	30.854	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.910	-0.925	32.953	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	86	ARG	1	0.813	0.860	35.769	0.082	0.082	0.000	0.000	0.000	0.000
63	A	87	VAL	0	-0.069	-0.026	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	88	THR	0	0.027	0.012	30.586	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	89	PHE	0	0.055	-0.006	20.662	0.002	0.002	0.000	0.000	0.000	0.000
66	A	90	LEU	0	-0.022	-0.016	24.916	0.001	0.001	0.000	0.000	0.000	0.000
67	A	91	PRO	0	0.010	0.010	20.227	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	92	THR	0	0.055	0.023	21.091	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	93	GLY	0	0.033	0.001	23.640	0.012	0.012	0.000	0.000	0.000	0.000
70	A	94	ILE	0	-0.028	-0.002	25.529	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	95	THR	0	0.011	0.000	28.019	0.007	0.007	0.000	0.000	0.000	0.000
72	A	96	PHE	0	-0.034	-0.005	30.969	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	97	LYS	1	0.829	0.905	34.500	0.097	0.097	0.000	0.000	0.000	0.000
74	A	98	SER	0	0.061	0.017	37.957	0.005	0.005	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.018	0.002	36.806	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	100	THR	0	0.071	0.021	39.477	0.002	0.002	0.000	0.000	0.000	0.000
77	A	101	ARG	1	0.811	0.883	40.369	0.040	0.040	0.000	0.000	0.000	0.000
78	A	102	GLU	-1	-0.896	-0.938	39.478	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	103	ASP	-1	-0.811	-0.869	35.959	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	104	THR	0	0.050	0.023	35.684	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	105	GLY	0	0.057	0.018	34.146	0.003	0.003	0.000	0.000	0.000	0.000
82	A	106	THR	0	-0.050	-0.027	28.599	0.000	0.000	0.000	0.000	0.000	0.000
83	A	107	TYR	0	-0.043	-0.025	27.958	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	108	THR	0	-0.040	-0.025	22.388	0.006	0.006	0.000	0.000	0.000	0.000
85	A	110	MET	0	-0.004	-0.004	18.084	0.018	0.018	0.000	0.000	0.000	0.000
86	A	111	VAL	0	0.000	0.014	13.609	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	112	SER	0	0.079	0.045	11.926	0.038	0.038	0.000	0.000	0.000	0.000
88	A	113	GLU	-1	-0.797	-0.871	6.017	-1.347	-1.347	0.000	0.000	0.000	0.000
89	A	114	GLU	-1	-0.833	-0.922	9.106	-0.630	-0.630	0.000	0.000	0.000	0.000
90	A	115	GLY	0	-0.072	-0.028	7.393	-0.338	-0.338	0.000	0.000	0.000	0.000
91	A	116	GLY	0	-0.036	-0.032	8.030	0.145	0.145	0.000	0.000	0.000	0.000
92	A	117	ASN	0	-0.038	-0.015	2.220	-5.222	-3.400	2.446	-1.854	-2.414	-0.024
93	A	118	SER	0	0.066	0.010	4.999	0.457	0.517	-0.001	-0.008	-0.050	0.000
94	A	119	TYR	0	-0.067	-0.083	8.054	0.039	0.039	0.000	0.000	0.000	0.000
95	A	120	GLY	0	-0.025	-0.004	11.813	0.079	0.079	0.000	0.000	0.000	0.000
96	A	121	GLU	-1	-0.807	-0.905	15.241	-0.171	-0.171	0.000	0.000	0.000	0.000
97	A	122	VAL	0	-0.009	0.015	18.956	0.025	0.025	0.000	0.000	0.000	0.000
98	A	123	LYS	1	0.855	0.917	22.362	0.089	0.089	0.000	0.000	0.000	0.000
99	A	124	VAL	0	0.031	0.033	25.504	0.008	0.008	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.832	0.913	28.607	0.054	0.054	0.000	0.000	0.000	0.000
101	A	126	LEU	0	0.000	0.011	32.118	0.000	0.000	0.000	0.000	0.000	0.000
102	A	127	ILE	0	0.001	0.005	34.878	0.004	0.004	0.000	0.000	0.000	0.000
103	A	128	VAL	0	0.033	0.003	38.514	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	129	LEU	0	-0.026	-0.021	40.704	0.003	0.003	0.000	0.000	0.000	0.000
105	A	130	VAL	0	-0.004	-0.007	44.143	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	131	PRO	0	-0.019	0.005	47.365	0.001	0.001	0.000	0.000	0.000	0.000
107	A	132	PRO	0	0.017	0.027	50.729	0.000	0.000	0.000	0.000	0.000	0.000
108	A	133	SER	0	-0.029	-0.035	52.720	0.000	0.000	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.809	0.887	55.358	0.022	0.022	0.000	0.000	0.000	0.000
110	A	135	PRO	0	0.029	0.006	57.747	0.000	0.000	0.000	0.000	0.000	0.000
111	A	136	THR	0	-0.061	-0.018	58.707	0.001	0.001	0.000	0.000	0.000	0.000
112	A	137	VAL	0	-0.010	-0.025	60.316	0.000	0.000	0.000	0.000	0.000	0.000
113	A	138	ASN	0	-0.047	-0.015	63.043	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	ILE	0	0.000	0.015	65.155	0.000	0.000	0.000	0.000	0.000	0.000
115	A	140	PRO	0	0.011	0.022	67.760	0.000	0.000	0.000	0.000	0.000	0.000
116	A	141	SER	0	0.033	-0.014	70.641	0.000	0.000	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.031	-0.015	74.209	0.000	0.000	0.000	0.000	0.000	0.000
118	A	143	ALA	0	0.017	0.011	72.497	0.000	0.000	0.000	0.000	0.000	0.000
119	A	144	THR	0	-0.038	-0.016	74.626	0.000	0.000	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.013	-0.007	75.546	0.000	0.000	0.000	0.000	0.000	0.000
121	A	146	GLY	0	-0.009	0.000	75.445	0.000	0.000	0.000	0.000	0.000	0.000
122	A	147	ASN	0	-0.034	-0.020	72.454	0.000	0.000	0.000	0.000	0.000	0.000
123	A	148	ARG	1	0.934	0.979	61.614	0.009	0.009	0.000	0.000	0.000	0.000
124	A	149	ALA	0	-0.037	-0.030	68.251	0.000	0.000	0.000	0.000	0.000	0.000
125	A	150	VAL	0	-0.043	-0.015	62.439	0.000	0.000	0.000	0.000	0.000	0.000
126	A	151	LEU	0	0.013	0.016	64.276	0.000	0.000	0.000	0.000	0.000	0.000
127	A	152	THR	0	-0.019	-0.033	59.981	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	CYS	0	-0.012	-0.003	58.730	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	SER	0	0.038	0.009	55.222	0.000	0.000	0.000	0.000	0.000	0.000
130	A	155	GLU	-1	-0.724	-0.832	52.005	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.073	-0.032	48.979	0.002	0.002	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.805	-0.868	49.337	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	158	GLY	0	-0.058	-0.042	48.436	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.086	-0.009	42.954	0.001	0.001	0.000	0.000	0.000	0.000
135	A	160	PRO	0	0.019	-0.037	43.486	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	161	PRO	0	0.037	0.014	44.462	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	SER	0	0.003	-0.015	47.598	0.000	0.000	0.000	0.000	0.000	0.000
138	A	163	GLU	-1	-0.948	-0.941	50.191	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	164	TYR	0	-0.047	-0.054	52.715	0.000	0.000	0.000	0.000	0.000	0.000
140	A	165	THR	0	-0.052	-0.029	56.398	0.001	0.001	0.000	0.000	0.000	0.000
141	A	166	TRP	0	-0.015	-0.011	59.535	0.000	0.000	0.000	0.000	0.000	0.000
142	A	167	PHE	0	-0.024	-0.011	62.453	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	LYS	1	0.939	0.976	66.174	0.009	0.009	0.000	0.000	0.000	0.000
144	A	169	ASP	-1	-0.864	-0.932	69.760	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	170	GLY	0	-0.006	-0.008	68.692	0.000	0.000	0.000	0.000	0.000	0.000
146	A	171	ILE	0	-0.060	-0.029	68.317	0.000	0.000	0.000	0.000	0.000	0.000
147	A	172	VAL	0	-0.044	-0.023	62.370	0.000	0.000	0.000	0.000	0.000	0.000
148	A	173	MET	0	0.021	0.017	63.287	0.001	0.001	0.000	0.000	0.000	0.000
149	A	174	PRO	0	-0.060	-0.007	62.406	0.000	0.000	0.000	0.000	0.000	0.000
150	A	175	THR	0	0.042	0.018	57.290	0.000	0.000	0.000	0.000	0.000	0.000
151	A	176	ASN	0	-0.022	0.006	60.727	0.000	0.000	0.000	0.000	0.000	0.000
152	A	177	PRO	0	0.069	0.062	62.850	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	LYS	1	0.936	0.954	65.841	0.004	0.004	0.000	0.000	0.000	0.000
154	A	179	SER	0	-0.039	-0.019	65.770	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	THR	0	0.050	0.030	67.798	0.000	0.000	0.000	0.000	0.000	0.000
156	A	181	ARG	1	0.904	0.932	62.303	0.008	0.008	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.029	0.026	69.665	0.000	0.000	0.000	0.000	0.000	0.000
158	A	183	PHE	0	0.061	0.009	68.735	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	SER	0	0.016	0.012	70.314	0.000	0.000	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.094	-0.054	71.256	0.000	0.000	0.000	0.000	0.000	0.000
161	A	186	SER	0	-0.016	-0.010	69.887	0.000	0.000	0.000	0.000	0.000	0.000
162	A	187	SER	0	-0.042	-0.027	69.023	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	TYR	0	-0.061	-0.045	63.716	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	VAL	0	0.022	0.011	59.834	0.001	0.001	0.000	0.000	0.000	0.000
165	A	190	LEU	0	0.007	0.009	59.329	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	191	ASN	0	0.065	0.011	53.741	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	PRO	0	0.036	0.009	53.266	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	193	THR	0	0.044	0.029	48.777	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	194	THR	0	-0.023	-0.005	51.881	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	195	GLY	0	-0.042	-0.001	54.370	0.000	0.000	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.881	-0.951	57.298	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	197	LEU	0	-0.014	0.015	59.279	0.000	0.000	0.000	0.000	0.000	0.000
173	A	198	VAL	0	-0.053	-0.032	61.640	0.000	0.000	0.000	0.000	0.000	0.000
174	A	199	PHE	0	-0.016	-0.007	64.421	0.001	0.001	0.000	0.000	0.000	0.000
175	A	200	ASP	-1	-0.856	-0.934	67.157	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	201	PRO	0	-0.005	0.007	69.290	0.000	0.000	0.000	0.000	0.000	0.000
177	A	202	LEU	0	-0.010	0.007	71.550	0.000	0.000	0.000	0.000	0.000	0.000
178	A	203	SER	0	0.007	-0.011	73.144	0.001	0.001	0.000	0.000	0.000	0.000
179	A	204	ALA	0	0.088	0.031	75.874	0.000	0.000	0.000	0.000	0.000	0.000
180	A	205	SER	0	-0.043	-0.033	75.784	0.000	0.000	0.000	0.000	0.000	0.000
181	A	206	ASP	-1	-0.816	-0.909	72.248	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	207	THR	0	0.016	0.025	73.416	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	208	GLY	0	-0.037	-0.031	73.623	0.000	0.000	0.000	0.000	0.000	0.000
184	A	209	GLU	-1	-0.892	-0.950	71.730	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	210	TYR	0	-0.069	-0.043	67.358	0.000	0.000	0.000	0.000	0.000	0.000
186	A	211	SER	0	0.019	0.001	65.708	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	GLU	-1	-0.820	-0.898	58.211	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	214	ALA	0	0.003	0.000	54.901	0.000	0.000	0.000	0.000	0.000	0.000
189	A	215	ARG	1	0.857	0.911	53.724	0.019	0.019	0.000	0.000	0.000	0.000
190	A	216	ASN	0	0.100	0.059	48.280	0.002	0.002	0.000	0.000	0.000	0.000
191	A	217	GLY	0	-0.063	-0.033	48.270	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	218	TYR	0	-0.024	-0.031	47.474	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	219	GLY	0	0.034	0.016	49.598	0.001	0.001	0.000	0.000	0.000	0.000
194	A	220	THR	0	-0.060	-0.043	52.130	0.001	0.001	0.000	0.000	0.000	0.000
195	A	221	PRO	0	0.012	0.018	55.714	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	222	MET	0	0.028	0.031	56.859	0.001	0.001	0.000	0.000	0.000	0.000
197	A	223	THR	0	-0.010	-0.001	58.926	0.001	0.001	0.000	0.000	0.000	0.000
198	A	224	SER	0	0.032	0.011	62.050	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	ASN	0	-0.042	-0.024	63.287	0.000	0.000	0.000	0.000	0.000	0.000
200	A	226	ALA	0	0.040	0.017	66.880	0.000	0.000	0.000	0.000	0.000	0.000
201	A	227	VAL	0	-0.037	-0.022	68.385	0.000	0.000	0.000	0.000	0.000	0.000
202	A	228	ARG	1	0.851	0.912	70.770	0.010	0.010	0.000	0.000	0.000	0.000
203	A	229	MET	0	-0.039	-0.007	70.352	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	GLU	-1	-0.830	-0.897	74.107	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	231	ALA	0	-0.009	0.012	76.195	0.000	0.000	0.000	0.000	0.000	0.000
206	A	232	VAL	0	-0.002	-0.008	77.636	0.000	0.000	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.941	-0.967	79.839	-0.005	-0.005	0.000	0.000	0.000	0.000

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