FMO DATABASE

FMODB ID: R85K8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2577246.758776
FMO2-HF: Nuclear repulsion	2493070.01132
FMO2-HF: Total energy	-84176.747456
FMO2-MP2: Total energy	-84424.126697

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.
-2.789	-0.0040000000000002	0.509	-1.294	-1.998	0.003

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 : 0.015 / q_NPA : -0.004

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	-0.009	-0.023	3.543	-0.997	0.630	0.002	-0.733	-0.895	0.002
4	A	12	ILE	0	0.023	0.029	2.686	-1.940	-0.782	0.507	-0.561	-1.103	0.001
5	A	13	MET	0	0.042	0.019	4.835	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	14	ARG	1	0.904	0.964	6.806	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	15	ASP	-1	-0.828	-0.933	8.330	1.055	1.055	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.770	0.869	8.039	-0.121	-0.121	0.000	0.000	0.000	0.000
9	A	17	SER	0	0.049	0.023	10.665	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.841	-0.885	12.502	0.160	0.160	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.003	0.005	13.700	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.036	0.012	15.146	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	21	ARG	1	0.879	0.921	16.651	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	22	LYS	1	0.869	0.929	16.215	-0.251	-0.251	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.007	-0.007	19.560	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	24	ILE	0	-0.046	-0.017	20.234	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	25	ALA	0	-0.004	0.002	22.623	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.827	0.925	21.067	-0.110	-0.110	0.000	0.000	0.000	0.000
19	A	27	GLY	0	-0.038	-0.010	25.918	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.902	0.935	28.056	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	29	SER	0	0.026	0.004	30.581	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.087	-0.053	31.457	0.000	0.000	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.022	0.022	32.405	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	32	VAL	0	-0.031	-0.020	33.465	0.000	0.000	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.003	0.002	35.722	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	34	THR	0	-0.003	0.004	38.220	0.000	0.000	0.000	0.000	0.000	0.000
27	A	35	PHE	0	-0.031	-0.022	40.454	0.001	0.001	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.814	0.885	44.198	0.005	0.005	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.886	-0.938	47.163	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	38	GLY	0	-0.020	-0.021	43.850	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	39	VAL	0	-0.046	-0.011	37.582	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.023	0.016	40.454	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	PHE	0	-0.021	-0.023	35.106	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.059	0.022	37.479	0.001	0.001	0.000	0.000	0.000	0.000
35	A	43	ALA	0	0.033	0.007	35.036	0.000	0.000	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.765	-0.862	34.134	0.029	0.029	0.000	0.000	0.000	0.000
37	A	45	ASN	0	-0.062	-0.068	34.914	0.005	0.005	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.046	0.041	36.692	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.035	-0.010	37.963	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	48	THR	0	0.046	0.010	39.822	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	49	ALA	0	-0.031	-0.014	40.633	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	50	LEU	0	-0.064	-0.023	34.437	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	51	HIS	0	0.016	0.018	35.635	0.000	0.000	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.803	0.885	31.316	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.001	0.006	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.069	-0.038	34.900	0.002	0.002	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.818	-0.874	36.688	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	56	LEU	0	-0.042	-0.007	32.309	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	TYR	0	0.024	-0.032	36.311	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	58	ASP	-1	-0.795	-0.854	39.098	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.773	0.857	40.721	0.017	0.017	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.008	0.015	35.132	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.051	0.015	36.290	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	PHE	0	0.002	0.000	28.572	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	63	ALA	0	0.038	0.011	31.671	0.003	0.003	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.014	0.002	27.602	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	65	VAL	0	0.025	0.017	25.665	0.004	0.004	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.062	0.025	24.539	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.876	0.939	22.472	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	68	TYR	0	0.027	0.003	25.297	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	69	ASN	0	0.015	-0.006	24.418	0.001	0.001	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.809	-0.884	21.031	0.051	0.051	0.000	0.000	0.000	0.000
63	A	71	PHE	0	0.086	0.036	24.444	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.766	-0.821	26.488	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	73	ASN	0	-0.032	-0.008	24.703	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.073	0.034	22.479	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.837	0.913	26.920	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.842	0.897	30.549	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	77	ALA	0	0.032	0.019	27.822	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.022	0.012	29.796	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	79	ILE	0	-0.002	-0.001	30.967	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.030	-0.012	32.509	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	HIS	0	-0.018	-0.010	29.902	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	ALA	0	0.010	0.007	32.559	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.787	-0.894	35.338	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	84	MET	0	-0.031	0.006	32.687	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.860	0.924	32.880	0.040	0.040	0.000	0.000	0.000	0.000
78	A	86	GLY	0	-0.005	-0.009	36.430	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	87	TYR	0	-0.058	-0.034	39.998	0.001	0.001	0.000	0.000	0.000	0.000
80	A	88	SER	0	-0.045	-0.030	37.907	0.000	0.000	0.000	0.000	0.000	0.000
81	A	89	TYR	0	-0.076	-0.030	36.258	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.790	-0.867	41.812	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.817	0.871	41.506	0.017	0.017	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.819	0.893	41.271	0.021	0.021	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.823	-0.905	39.045	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.065	-0.010	35.692	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	95	THR	0	-0.003	-0.012	34.761	0.000	0.000	0.000	0.000	0.000	0.000
88	A	96	GLY	0	0.033	0.008	33.403	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.977	1.001	30.182	0.052	0.052	0.000	0.000	0.000	0.000
90	A	98	SER	0	-0.031	-0.001	29.429	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.002	0.007	29.668	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	100	ALA	0	0.026	0.012	27.387	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	101	ASN	0	0.001	-0.020	24.724	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.020	0.027	23.735	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	103	TYR	0	-0.039	-0.035	23.566	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.035	0.025	21.020	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	105	GLN	0	0.023	0.018	17.871	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.035	-0.024	18.711	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.024	-0.017	18.617	0.001	0.001	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.077	0.052	15.085	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	109	THR	0	-0.049	-0.020	13.895	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.039	-0.028	14.486	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	111	PHE	0	-0.029	-0.021	9.869	0.040	0.040	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.033	-0.011	9.180	-0.033	-0.033	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.941	-0.971	9.912	-0.180	-0.180	0.000	0.000	0.000	0.000
106	A	114	GLN	0	-0.020	0.008	12.538	0.044	0.044	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.015	0.005	12.841	0.016	0.016	0.000	0.000	0.000	0.000
108	A	116	LYS	1	0.722	0.837	13.302	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	117	PRO	0	0.036	0.040	12.584	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	118	TYR	0	0.006	-0.022	15.085	0.024	0.024	0.000	0.000	0.000	0.000
111	A	119	GLU	-1	-0.797	-0.886	18.516	0.101	0.101	0.000	0.000	0.000	0.000
112	A	120	VAL	0	-0.054	-0.032	20.214	0.001	0.001	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.794	-0.897	21.240	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.031	-0.020	23.829	0.006	0.006	0.000	0.000	0.000	0.000
115	A	123	CYS	0	-0.017	-0.004	26.634	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	124	VAL	0	-0.037	-0.018	29.052	0.003	0.003	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.022	0.021	31.471	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.819	-0.933	34.935	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.013	0.014	37.275	0.000	0.000	0.000	0.000	0.000	0.000
120	A	128	GLY	0	0.074	0.056	41.005	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.911	0.929	41.801	0.027	0.027	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.011	0.013	45.765	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.049	0.028	49.043	0.000	0.000	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.061	-0.021	45.986	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.051	0.020	47.395	0.000	0.000	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.793	0.903	37.925	0.029	0.029	0.000	0.000	0.000	0.000
127	A	135	ALA	0	0.075	0.037	41.734	0.001	0.001	0.000	0.000	0.000	0.000
128	A	136	PRO	0	0.000	0.003	39.206	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.058	-0.048	32.923	0.002	0.002	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.021	0.000	33.016	0.002	0.002	0.000	0.000	0.000	0.000
131	A	139	TYR	0	0.048	0.017	28.111	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.809	0.885	24.458	0.033	0.033	0.000	0.000	0.000	0.000
133	A	141	ILE	0	-0.015	-0.009	21.741	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	142	THR	0	-0.001	-0.017	18.908	0.015	0.015	0.000	0.000	0.000	0.000
135	A	143	TYR	0	0.000	-0.024	14.535	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.800	-0.866	14.132	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	145	GLY	0	0.000	0.000	15.015	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	146	SER	0	-0.044	-0.033	16.876	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.056	-0.039	19.051	0.017	0.017	0.000	0.000	0.000	0.000
140	A	148	VAL	0	-0.017	0.006	22.814	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.908	-0.957	25.842	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.786	-0.884	28.532	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	151	GLN	0	0.017	0.012	32.116	0.003	0.003	0.000	0.000	0.000	0.000
144	A	152	HIS	0	-0.093	-0.047	35.513	0.002	0.002	0.000	0.000	0.000	0.000
145	A	153	PHE	0	0.027	0.003	33.776	0.002	0.002	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.027	0.025	30.071	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	155	VAL	0	-0.009	-0.011	30.680	0.003	0.003	0.000	0.000	0.000	0.000
148	A	156	MET	0	-0.021	0.004	27.067	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	157	GLY	0	0.029	0.009	26.361	0.002	0.002	0.000	0.000	0.000	0.000
150	A	158	GLY	0	0.052	0.058	26.996	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	159	THR	0	-0.020	-0.026	27.163	0.001	0.001	0.000	0.000	0.000	0.000
152	A	160	THR	0	0.027	0.020	26.381	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.902	-0.946	26.904	0.020	0.020	0.000	0.000	0.000	0.000
154	A	162	PRO	0	0.007	0.013	30.191	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	163	ILE	0	0.028	0.031	32.245	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	164	ALA	0	0.000	-0.016	31.202	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	165	THR	0	-0.071	-0.053	33.011	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	166	ALA	0	0.075	0.049	35.264	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	167	MET	0	-0.025	0.006	35.787	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.873	0.927	31.358	0.006	0.006	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.959	-0.960	37.501	0.002	0.002	0.000	0.000	0.000	0.000
162	A	170	SER	0	-0.052	-0.038	40.855	0.000	0.000	0.000	0.000	0.000	0.000
163	A	171	TYR	0	-0.027	-0.034	39.829	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.934	0.963	41.910	0.002	0.002	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.033	0.013	44.154	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.858	-0.910	45.265	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.001	0.019	43.648	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.794	-0.907	47.449	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	177	LEU	0	0.019	0.011	46.598	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.894	-0.947	47.551	0.003	0.003	0.000	0.000	0.000	0.000
171	A	179	ALA	0	-0.026	-0.011	48.381	0.001	0.001	0.000	0.000	0.000	0.000
172	A	180	ALA	0	-0.020	-0.011	44.039	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	VAL	0	0.003	-0.008	43.399	0.000	0.000	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.049	0.025	43.915	0.001	0.001	0.000	0.000	0.000	0.000
175	A	183	ILE	0	-0.051	-0.025	41.105	0.001	0.001	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.010	-0.005	39.439	0.001	0.001	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.004	0.001	39.532	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	ASN	0	-0.009	-0.016	41.156	0.003	0.003	0.000	0.000	0.000	0.000
179	A	187	ALA	0	0.006	0.012	37.571	0.001	0.001	0.000	0.000	0.000	0.000
180	A	188	LEU	0	-0.014	-0.019	35.184	0.002	0.002	0.000	0.000	0.000	0.000
181	A	189	ARG	1	0.737	0.856	37.253	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	190	GLN	0	-0.030	0.004	37.135	0.002	0.002	0.000	0.000	0.000	0.000
183	A	191	GLY	0	-0.019	-0.009	34.097	0.001	0.001	0.000	0.000	0.000	0.000
184	A	192	GLY	0	-0.065	-0.030	33.064	0.004	0.004	0.000	0.000	0.000	0.000
185	A	201	VAL	0	0.002	-0.011	38.097	0.001	0.001	0.000	0.000	0.000	0.000
186	A	202	ASP	-1	-0.849	-0.933	40.152	0.014	0.014	0.000	0.000	0.000	0.000
187	A	203	VAL	0	0.070	0.059	41.864	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	204	ALA	0	0.058	0.029	44.026	0.000	0.000	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.122	-0.066	42.932	0.000	0.000	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.010	-0.004	39.764	0.002	0.002	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.725	-0.826	37.041	0.007	0.007	0.000	0.000	0.000	0.000
192	A	208	VAL	0	0.049	0.018	39.426	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	209	ALA	0	-0.062	-0.025	40.163	0.000	0.000	0.000	0.000	0.000	0.000
194	A	210	VAL	0	0.032	0.023	41.582	0.000	0.000	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.063	-0.029	38.453	0.000	0.000	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.752	-0.849	42.403	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	213	GLN	0	0.007	-0.014	45.395	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	214	SER	0	-0.027	-0.030	46.779	0.000	0.000	0.000	0.000	0.000	0.000
199	A	215	ARG	1	0.848	0.924	46.413	0.007	0.007	0.000	0.000	0.000	0.000
200	A	216	PRO	0	0.019	0.001	49.001	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	217	ARG	1	0.886	0.934	45.569	0.012	0.012	0.000	0.000	0.000	0.000
202	A	218	ARG	1	0.859	0.916	43.305	0.008	0.008	0.000	0.000	0.000	0.000
203	A	219	ALA	0	0.071	0.046	42.930	0.001	0.001	0.000	0.000	0.000	0.000
204	A	220	PHE	0	-0.026	0.004	38.968	0.001	0.001	0.000	0.000	0.000	0.000
205	A	221	ARG	1	0.855	0.920	43.021	0.005	0.005	0.000	0.000	0.000	0.000
206	A	222	ARG	1	0.825	0.883	38.776	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	223	ILE	0	0.000	0.000	44.351	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	224	ALA	0	0.007	0.008	45.984	0.001	0.001	0.000	0.000	0.000	0.000
209	A	225	GLY	0	0.065	0.021	48.173	0.000	0.000	0.000	0.000	0.000	0.000
210	A	226	THR	0	0.024	0.006	49.362	0.000	0.000	0.000	0.000	0.000	0.000
211	A	227	ALA	0	-0.002	0.008	50.435	0.000	0.000	0.000	0.000	0.000	0.000
212	A	228	LEU	0	-0.010	-0.009	44.262	0.000	0.000	0.000	0.000	0.000	0.000
213	A	229	GLU	-1	-0.903	-0.961	48.791	0.010	0.010	0.000	0.000	0.000	0.000
214	A	230	GLN	0	-0.094	-0.035	51.409	0.000	0.000	0.000	0.000	0.000	0.000
215	A	231	LEU	0	-0.024	-0.012	48.172	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	232	VAL	0	-0.012	-0.002	45.555	0.000	0.000	0.000	0.000	0.000	0.000
217	A	233	PRO	0	-0.010	0.017	46.624	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	ALA	0	0.037	0.010	48.073	0.001	0.001	0.000	0.000	0.000	0.000
219	A	235	GLU	-1	-0.953	-0.972	46.593	0.014	0.014	0.000	0.000	0.000	0.000

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