FMO DATABASE

FMODB ID: ZVYGN

Calculation Name: 1Q5Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q5Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q53080

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2569552.813782
FMO2-HF: Nuclear repulsion	2485376.546222
FMO2-HF: Total energy	-84176.267559
FMO2-MP2: Total energy	-84423.600871

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:9:ALA)

Summations of interaction energy for fragment #1(A:9: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.
-7.164	-2.895	1.215	-2.232	-3.253	0.011

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.009

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	11	GLN	0	-0.018	-0.029	2.774	-2.736	-0.022	0.245	-1.337	-1.623	0.007
4	A	12	ILE	0	0.015	0.023	2.607	-3.502	-1.947	0.970	-0.895	-1.630	0.004
5	A	13	MET	0	0.050	0.017	4.905	-0.469	-0.469	0.000	0.000	0.000	0.000
6	A	14	ARG	1	0.959	0.997	6.704	-0.550	-0.550	0.000	0.000	0.000	0.000
7	A	15	ASP	-1	-0.838	-0.934	8.132	1.463	1.463	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.759	0.859	8.034	-0.458	-0.458	0.000	0.000	0.000	0.000
9	A	17	SER	0	0.053	0.022	10.701	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.844	-0.892	12.643	0.240	0.240	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.025	-0.006	13.860	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.018	0.004	15.248	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	21	ARG	1	0.891	0.925	16.837	-0.233	-0.233	0.000	0.000	0.000	0.000
14	A	22	LYS	1	0.866	0.926	16.089	-0.385	-0.385	0.000	0.000	0.000	0.000
15	A	23	GLY	0	-0.002	-0.003	19.821	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	24	ILE	0	-0.025	-0.012	20.373	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	25	ALA	0	-0.023	0.000	22.869	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.906	0.978	21.227	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	27	GLY	0	-0.036	-0.007	26.260	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.865	0.922	28.276	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	29	SER	0	-0.013	-0.021	29.902	0.003	0.003	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.071	-0.046	31.481	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.007	0.003	32.535	0.000	0.000	0.000	0.000	0.000	0.000
24	A	32	VAL	0	-0.023	-0.008	33.293	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.003	0.004	35.600	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	34	THR	0	0.025	0.018	38.229	0.000	0.000	0.000	0.000	0.000	0.000
27	A	35	PHE	0	-0.051	-0.031	40.579	0.001	0.001	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.836	0.918	44.319	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.891	-0.937	47.241	0.004	0.004	0.000	0.000	0.000	0.000
30	A	38	GLY	0	-0.006	-0.019	44.011	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	39	VAL	0	-0.055	-0.017	37.613	0.000	0.000	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.013	0.015	40.276	0.000	0.000	0.000	0.000	0.000	0.000
33	A	41	PHE	0	-0.031	-0.022	34.743	0.000	0.000	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.083	0.037	37.481	0.000	0.000	0.000	0.000	0.000	0.000
35	A	43	ALA	0	0.012	0.003	35.000	0.002	0.002	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.738	-0.853	34.469	0.053	0.053	0.000	0.000	0.000	0.000
37	A	45	ASN	0	-0.101	-0.095	34.942	0.007	0.007	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.037	0.031	36.410	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.017	0.003	37.878	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	48	THR	0	0.054	0.017	39.756	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	49	ALA	0	-0.041	-0.015	40.427	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	50	LEU	0	-0.054	-0.025	34.542	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	51	HIS	0	0.007	0.016	36.242	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.882	0.936	31.339	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	53	VAL	0	-0.019	-0.002	32.994	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.036	-0.019	35.064	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.838	-0.876	36.557	0.002	0.002	0.000	0.000	0.000	0.000
48	A	56	LEU	0	-0.043	-0.015	32.385	0.001	0.001	0.000	0.000	0.000	0.000
49	A	57	TYR	0	0.057	0.000	36.471	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	58	ASP	-1	-0.797	-0.862	39.242	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.769	0.861	40.927	0.006	0.006	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.012	0.027	35.041	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.042	0.013	36.422	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	PHE	0	0.000	-0.007	28.580	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	63	ALA	0	0.059	0.024	31.650	0.002	0.002	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.020	0.004	27.404	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	65	VAL	0	0.013	0.007	25.785	0.002	0.002	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.060	0.022	24.488	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.873	0.931	22.320	-0.112	-0.112	0.000	0.000	0.000	0.000
60	A	68	TYR	0	0.046	0.016	25.284	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	69	ASN	0	0.024	0.007	24.484	0.002	0.002	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.800	-0.883	21.096	0.106	0.106	0.000	0.000	0.000	0.000
63	A	71	PHE	0	0.086	0.037	24.812	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.757	-0.822	26.611	0.018	0.018	0.000	0.000	0.000	0.000
65	A	73	ASN	0	-0.045	-0.025	25.102	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.060	0.025	22.455	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.830	0.904	26.927	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.845	0.899	30.511	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	77	ALA	0	0.021	0.018	27.852	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.041	0.024	29.810	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	79	ILE	0	-0.001	-0.004	31.002	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.027	-0.008	32.386	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	81	HIS	0	0.001	-0.001	30.204	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	82	ALA	0	-0.007	-0.013	32.795	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.865	-0.962	35.543	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	84	MET	0	-0.023	0.011	32.806	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.902	0.948	33.139	0.029	0.029	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.010	-0.004	37.244	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	87	TYR	0	-0.076	-0.029	40.440	0.001	0.001	0.000	0.000	0.000	0.000
80	A	88	SER	0	-0.045	-0.028	38.744	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	89	TYR	0	-0.078	-0.028	36.723	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.749	-0.842	42.189	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.861	0.903	42.138	0.007	0.007	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.792	0.872	41.793	0.014	0.014	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.851	-0.928	39.541	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.097	-0.034	36.296	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	95	THR	0	-0.015	-0.012	35.092	0.000	0.000	0.000	0.000	0.000	0.000
88	A	96	GLY	0	0.042	-0.004	34.033	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.969	0.992	30.372	0.040	0.040	0.000	0.000	0.000	0.000
90	A	98	SER	0	-0.030	0.008	29.797	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.031	0.006	29.383	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	100	ALA	0	0.007	0.017	27.727	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	ASN	0	-0.002	-0.027	25.269	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.022	0.025	24.308	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	103	TYR	0	-0.026	-0.027	23.901	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.019	0.013	21.385	0.002	0.002	0.000	0.000	0.000	0.000
97	A	105	GLN	0	0.013	0.012	19.048	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.027	-0.033	19.145	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.025	-0.021	18.752	0.003	0.003	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.073	0.047	15.694	0.007	0.007	0.000	0.000	0.000	0.000
101	A	109	THR	0	-0.044	-0.020	14.271	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.047	-0.021	14.449	0.001	0.001	0.000	0.000	0.000	0.000
103	A	111	PHE	0	-0.029	-0.020	9.993	0.056	0.056	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.036	-0.005	9.248	0.005	0.005	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.933	-0.964	9.851	-0.161	-0.161	0.000	0.000	0.000	0.000
106	A	114	GLN	0	-0.021	0.011	12.432	0.033	0.033	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.022	0.012	12.535	0.034	0.034	0.000	0.000	0.000	0.000
108	A	116	LYS	1	0.722	0.829	13.036	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	117	PRO	0	0.018	0.034	12.563	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	118	TYR	0	0.027	-0.003	14.960	0.013	0.013	0.000	0.000	0.000	0.000
111	A	119	GLU	-1	-0.863	-0.914	18.536	0.172	0.172	0.000	0.000	0.000	0.000
112	A	120	VAL	0	-0.065	-0.044	20.072	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.828	-0.909	21.364	0.041	0.041	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.035	-0.025	23.880	0.002	0.002	0.000	0.000	0.000	0.000
115	A	123	CYS	0	-0.017	0.001	26.475	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	124	VAL	0	-0.032	-0.012	29.178	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.011	0.012	31.656	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.833	-0.930	35.145	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.023	0.025	37.670	0.000	0.000	0.000	0.000	0.000	0.000
120	A	128	GLY	0	0.039	0.030	41.330	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.908	0.935	42.717	0.017	0.017	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.019	0.011	46.418	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.010	0.018	49.730	0.000	0.000	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.046	-0.032	46.286	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.083	0.051	47.979	0.001	0.001	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.846	0.922	38.509	0.016	0.016	0.000	0.000	0.000	0.000
127	A	135	ALA	0	0.051	0.026	41.644	0.001	0.001	0.000	0.000	0.000	0.000
128	A	136	PRO	0	0.010	0.005	39.671	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.040	-0.017	33.468	0.002	0.002	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.007	0.007	33.163	0.002	0.002	0.000	0.000	0.000	0.000
131	A	139	TYR	0	0.037	0.013	28.600	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.894	0.941	24.080	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	141	ILE	0	-0.034	-0.015	21.840	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	142	THR	0	0.000	-0.020	18.950	0.011	0.011	0.000	0.000	0.000	0.000
135	A	143	TYR	0	0.003	-0.024	14.535	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.803	-0.874	14.176	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.012	0.001	15.441	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	146	SER	0	-0.063	-0.032	17.401	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.035	-0.038	19.687	0.014	0.014	0.000	0.000	0.000	0.000
140	A	148	VAL	0	-0.028	0.001	23.382	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.932	-0.971	26.223	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.822	-0.910	29.209	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	151	GLN	0	-0.016	-0.017	32.445	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	152	HIS	0	-0.087	-0.040	35.623	0.000	0.000	0.000	0.000	0.000	0.000
145	A	153	PHE	0	0.044	0.004	33.739	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.011	0.006	29.665	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	VAL	0	0.004	-0.001	30.534	0.002	0.002	0.000	0.000	0.000	0.000
148	A	156	MET	0	-0.027	-0.001	26.898	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	157	GLY	0	0.024	0.010	26.674	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	158	GLY	0	0.051	0.050	27.175	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	159	THR	0	-0.040	-0.042	26.895	0.004	0.004	0.000	0.000	0.000	0.000
152	A	160	THR	0	0.064	0.028	26.561	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.933	-0.952	26.662	0.059	0.059	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.001	0.003	30.056	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	163	ILE	0	0.057	0.034	32.280	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.028	-0.024	31.058	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	165	THR	0	-0.039	-0.036	33.069	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	166	ALA	0	0.081	0.059	35.250	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.007	0.028	35.926	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.837	0.901	31.500	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.963	-0.962	37.417	0.016	0.016	0.000	0.000	0.000	0.000
162	A	170	SER	0	-0.070	-0.043	40.766	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	171	TYR	0	-0.032	-0.032	39.845	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.951	0.969	41.930	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.016	0.006	44.423	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.854	-0.918	45.280	0.002	0.002	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.003	0.016	44.011	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.814	-0.928	47.638	0.007	0.007	0.000	0.000	0.000	0.000
169	A	177	LEU	0	0.028	0.013	46.489	0.001	0.001	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.902	-0.956	47.389	0.014	0.014	0.000	0.000	0.000	0.000
171	A	179	ALA	0	-0.028	-0.013	48.466	0.001	0.001	0.000	0.000	0.000	0.000
172	A	180	ALA	0	-0.026	-0.013	43.879	0.001	0.001	0.000	0.000	0.000	0.000
173	A	181	VAL	0	0.023	0.001	43.350	0.002	0.002	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.050	0.034	43.818	0.002	0.002	0.000	0.000	0.000	0.000
175	A	183	ILE	0	-0.072	-0.042	41.102	0.002	0.002	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.015	-0.001	39.459	0.002	0.002	0.000	0.000	0.000	0.000
177	A	185	VAL	0	0.001	-0.002	39.761	0.003	0.003	0.000	0.000	0.000	0.000
178	A	186	ASN	0	-0.022	-0.021	41.467	0.003	0.003	0.000	0.000	0.000	0.000
179	A	187	ALA	0	-0.002	0.002	37.566	0.002	0.002	0.000	0.000	0.000	0.000
180	A	188	LEU	0	-0.017	-0.021	35.358	0.003	0.003	0.000	0.000	0.000	0.000
181	A	189	ARG	1	0.799	0.894	37.395	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	190	GLN	0	-0.073	-0.013	37.265	0.001	0.001	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.019	0.007	34.389	0.002	0.002	0.000	0.000	0.000	0.000
184	A	192	GLY	0	-0.057	-0.021	32.756	0.001	0.001	0.000	0.000	0.000	0.000
185	A	201	VAL	0	-0.009	-0.013	38.336	0.001	0.001	0.000	0.000	0.000	0.000
186	A	202	ASP	-1	-0.845	-0.922	40.207	0.033	0.033	0.000	0.000	0.000	0.000
187	A	203	VAL	0	0.073	0.048	41.748	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	204	ALA	0	0.047	0.028	44.077	0.000	0.000	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.111	-0.066	42.811	0.000	0.000	0.000	0.000	0.000	0.000
190	A	206	LEU	0	0.009	-0.003	39.787	0.003	0.003	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.733	-0.843	36.736	0.027	0.027	0.000	0.000	0.000	0.000
192	A	208	VAL	0	0.065	0.028	39.274	0.000	0.000	0.000	0.000	0.000	0.000
193	A	209	ALA	0	-0.062	-0.031	40.249	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	210	VAL	0	0.023	0.011	41.472	0.000	0.000	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.051	-0.019	38.715	0.000	0.000	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.771	-0.862	42.597	0.002	0.002	0.000	0.000	0.000	0.000
197	A	213	GLN	0	0.036	0.008	45.782	0.000	0.000	0.000	0.000	0.000	0.000
198	A	214	SER	0	-0.030	-0.030	46.906	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	215	ARG	1	0.873	0.943	46.953	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	216	PRO	0	0.020	0.011	49.251	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	217	ARG	1	0.887	0.928	45.583	0.003	0.003	0.000	0.000	0.000	0.000
202	A	218	ARG	1	0.851	0.906	43.343	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	219	ALA	0	0.058	0.030	43.413	0.001	0.001	0.000	0.000	0.000	0.000
204	A	220	PHE	0	-0.011	0.022	38.830	0.001	0.001	0.000	0.000	0.000	0.000
205	A	221	ARG	1	0.858	0.913	43.133	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	222	ARG	1	0.826	0.903	38.548	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	223	ILE	0	-0.004	-0.005	44.616	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	224	ALA	0	-0.005	0.001	46.112	0.001	0.001	0.000	0.000	0.000	0.000
209	A	225	GLY	0	0.101	0.037	48.308	0.000	0.000	0.000	0.000	0.000	0.000
210	A	226	THR	0	0.038	0.019	49.706	0.000	0.000	0.000	0.000	0.000	0.000
211	A	227	ALA	0	-0.018	-0.011	50.648	0.000	0.000	0.000	0.000	0.000	0.000
212	A	228	LEU	0	-0.014	-0.008	44.391	0.000	0.000	0.000	0.000	0.000	0.000
213	A	229	GLU	-1	-0.928	-0.977	49.045	0.021	0.021	0.000	0.000	0.000	0.000
214	A	230	GLN	0	-0.088	-0.033	51.512	0.000	0.000	0.000	0.000	0.000	0.000
215	A	231	LEU	0	-0.010	-0.002	48.165	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	232	VAL	0	-0.021	-0.002	45.614	0.000	0.000	0.000	0.000	0.000	0.000
217	A	233	PRO	0	-0.005	0.018	46.648	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	ALA	0	0.020	0.008	48.180	0.002	0.002	0.000	0.000	0.000	0.000
219	A	235	GLU	-1	-0.968	-0.982	46.963	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)