FMO DATABASE

FMODB ID: J3489

Calculation Name: 1SQH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SQH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VR51

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptH
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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4523749.698159
FMO2-HF: Nuclear repulsion	4404730.994609
FMO2-HF: Total energy	-119018.70355
FMO2-MP2: Total energy	-119368.611052

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
-3.709	-5.996	6.387	-1.205	-2.895	0.017

Interaction energy analysis for fragmet #1(A:7:GLY)

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 : -0.018

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	9	ILE	0	0.016	0.025	3.814	1.441	2.129	-0.003	-0.371	-0.313	0.001
4	A	10	LEU	0	0.009	0.023	6.516	0.710	0.710	0.000	0.000	0.000	0.000
5	A	11	ARG	1	0.850	0.908	5.983	-0.709	-0.709	0.000	0.000	0.000	0.000
6	A	12	PRO	0	-0.034	-0.014	6.911	-0.198	-0.198	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.029	0.006	9.885	0.115	0.115	0.000	0.000	0.000	0.000
8	A	14	SER	0	-0.019	-0.012	13.175	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.772	-0.901	15.298	0.260	0.260	0.000	0.000	0.000	0.000
10	A	16	SER	0	0.041	0.013	18.805	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.845	-0.908	14.163	0.667	0.667	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.001	0.012	16.949	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.789	-0.887	19.163	0.177	0.177	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.855	-0.923	20.584	0.280	0.280	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.051	-0.021	17.800	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.015	-0.020	21.224	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.896	-0.962	24.264	0.109	0.109	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.002	0.029	21.639	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	25	TYR	0	-0.065	-0.056	21.177	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.919	0.978	26.433	-0.107	-0.107	0.000	0.000	0.000	0.000
21	A	27	VAL	0	-0.027	-0.012	29.041	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.883	0.957	27.401	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.065	-0.046	26.291	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.051	0.044	31.229	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	31	ILE	0	0.017	-0.011	32.010	0.002	0.002	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.921	0.983	33.762	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	33	ASN	0	0.033	0.034	28.007	0.001	0.001	0.000	0.000	0.000	0.000
28	A	34	PHE	0	0.090	0.019	28.836	0.006	0.006	0.000	0.000	0.000	0.000
29	A	35	HIS	0	0.066	0.063	23.355	0.012	0.012	0.000	0.000	0.000	0.000
30	A	36	TYR	0	0.056	0.025	25.117	0.014	0.014	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.009	0.012	27.239	0.008	0.008	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.003	0.021	22.507	0.005	0.005	0.000	0.000	0.000	0.000
33	A	39	LEU	0	-0.014	-0.015	20.897	0.008	0.008	0.000	0.000	0.000	0.000
34	A	40	TYR	0	-0.062	-0.047	24.088	0.013	0.013	0.000	0.000	0.000	0.000
35	A	41	ASN	0	0.003	0.006	26.643	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.082	-0.051	21.087	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.807	0.882	21.546	-0.208	-0.208	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.845	0.942	24.871	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	45	TRP	0	-0.025	-0.032	25.438	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.860	-0.920	21.760	0.185	0.185	0.000	0.000	0.000	0.000
41	A	47	ARG	1	0.938	0.970	24.822	-0.135	-0.135	0.000	0.000	0.000	0.000
42	A	48	GLN	0	0.043	0.008	27.738	0.000	0.000	0.000	0.000	0.000	0.000
43	A	49	LEU	0	-0.019	-0.021	25.025	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.034	-0.006	25.826	0.006	0.006	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.968	-0.982	27.294	0.103	0.103	0.000	0.000	0.000	0.000
46	A	52	ALA	0	-0.070	-0.015	30.443	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	53	GLN	0	-0.059	-0.043	28.882	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.021	0.006	26.222	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	55	PRO	0	-0.013	0.003	23.808	0.014	0.014	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.924	0.916	17.786	-0.278	-0.278	0.000	0.000	0.000	0.000
51	A	57	ASN	0	-0.054	-0.035	16.003	0.015	0.015	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.818	-0.904	20.274	0.068	0.068	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.044	0.001	23.721	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	60	ASN	0	-0.029	-0.005	24.659	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	61	HIS	0	0.024	0.002	25.920	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.027	-0.006	20.983	0.009	0.009	0.000	0.000	0.000	0.000
57	A	63	SER	0	0.041	0.040	22.256	0.004	0.004	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.047	-0.013	24.616	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.879	0.963	20.046	-0.125	-0.125	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.969	0.989	18.508	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.031	0.000	13.121	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.065	0.019	14.476	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.016	-0.018	8.539	0.071	0.071	0.000	0.000	0.000	0.000
64	A	70	THR	0	0.012	-0.006	10.763	-0.092	-0.092	0.000	0.000	0.000	0.000
65	A	71	HIS	0	0.044	0.004	9.769	0.238	0.238	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.797	0.899	2.382	-5.836	-8.811	6.390	-0.834	-2.582	0.016
67	A	73	ARG	1	0.867	0.931	6.836	0.439	0.439	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.080	0.056	9.910	-0.143	-0.143	0.000	0.000	0.000	0.000
69	A	75	ASN	0	-0.006	0.003	13.313	0.108	0.108	0.000	0.000	0.000	0.000
70	A	76	PHE	0	0.036	0.003	15.344	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.861	0.895	17.049	-0.385	-0.385	0.000	0.000	0.000	0.000
72	A	78	THR	0	-0.033	-0.010	19.423	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	79	TRP	0	0.001	-0.008	18.938	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.071	0.043	20.501	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	81	THR	0	-0.062	-0.017	15.433	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	82	TYR	0	-0.035	-0.023	15.365	0.056	0.056	0.000	0.000	0.000	0.000
77	A	83	VAL	0	0.046	0.019	13.339	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	84	SER	0	-0.061	-0.022	14.314	0.054	0.054	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.011	-0.007	11.844	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	86	HIS	0	-0.021	-0.027	15.978	0.029	0.029	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.855	0.910	16.383	0.017	0.017	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.762	-0.883	20.384	0.033	0.033	0.000	0.000	0.000	0.000
83	A	89	ILE	0	-0.038	0.007	24.030	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	90	VAL	0	0.012	-0.007	22.479	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.007	-0.003	14.132	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	92	SER	0	-0.004	0.001	19.725	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.002	-0.008	16.573	0.014	0.014	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.018	0.032	18.535	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	95	PHE	0	0.014	-0.018	17.664	0.004	0.004	0.000	0.000	0.000	0.000
90	A	96	PHE	0	-0.025	-0.002	19.278	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	97	SER	0	0.040	-0.010	19.450	0.011	0.011	0.000	0.000	0.000	0.000
92	A	98	TRP	0	-0.002	0.002	21.478	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	99	GLN	0	0.038	0.021	19.667	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	100	PRO	0	-0.041	-0.043	23.519	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.933	-0.955	25.078	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.040	0.038	24.357	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.036	-0.018	21.178	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.045	0.015	18.766	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.844	-0.909	14.724	0.087	0.087	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.018	-0.001	14.930	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	107	TRP	0	-0.009	-0.007	15.612	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.788	-0.855	12.011	-0.286	-0.286	0.000	0.000	0.000	0.000
103	A	109	CYS	0	-0.091	-0.047	11.380	-0.097	-0.097	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.039	-0.033	11.835	-0.114	-0.114	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.878	-0.940	14.341	-0.317	-0.317	0.000	0.000	0.000	0.000
106	A	112	GLN	0	-0.029	-0.028	8.997	0.122	0.122	0.000	0.000	0.000	0.000
107	A	113	THR	0	-0.064	-0.022	8.485	-0.270	-0.270	0.000	0.000	0.000	0.000
108	A	114	GLN	0	-0.066	-0.047	6.907	0.320	0.320	0.000	0.000	0.000	0.000
109	A	115	LEU	0	-0.042	-0.014	6.629	0.125	0.125	0.000	0.000	0.000	0.000
110	A	116	ILE	0	0.008	0.021	10.457	0.121	0.121	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.812	-0.891	14.076	-0.155	-0.155	0.000	0.000	0.000	0.000
112	A	118	TRP	0	-0.002	-0.017	14.702	0.066	0.066	0.000	0.000	0.000	0.000
113	A	119	THR	0	0.050	0.014	18.707	0.020	0.020	0.000	0.000	0.000	0.000
114	A	120	GLN	0	-0.040	-0.025	17.534	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	121	GLY	0	-0.007	0.010	21.327	0.017	0.017	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.048	0.038	19.121	0.018	0.018	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.035	-0.023	21.187	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.005	0.004	20.185	0.007	0.007	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.009	-0.015	22.673	0.002	0.002	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.060	-0.031	23.463	0.003	0.003	0.000	0.000	0.000	0.000
121	A	127	VAL	0	0.019	0.019	23.719	0.003	0.003	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.797	-0.904	25.513	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.044	-0.007	27.395	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	130	GLY	0	-0.033	-0.006	28.411	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	131	PHE	0	-0.034	-0.025	23.223	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	132	CYS	0	-0.035	-0.014	24.644	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	133	ASN	0	-0.028	-0.015	26.432	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.981	0.999	20.132	0.162	0.162	0.000	0.000	0.000	0.000
129	A	135	VAL	0	0.024	-0.001	20.405	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.814	0.907	22.474	0.057	0.057	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.877	-0.934	24.472	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.014	0.009	16.961	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.037	0.006	20.673	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	140	VAL	0	0.010	0.010	21.875	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.106	-0.042	20.198	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.835	0.911	13.299	0.456	0.456	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.002	0.001	19.763	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.036	0.001	22.114	0.018	0.018	0.000	0.000	0.000	0.000
139	A	145	THR	0	0.012	-0.003	24.552	0.006	0.006	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.018	0.002	27.972	0.009	0.009	0.000	0.000	0.000	0.000
141	A	147	ILE	0	-0.007	-0.001	26.255	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	GLN	0	-0.019	-0.012	29.151	0.008	0.008	0.000	0.000	0.000	0.000
143	A	149	PRO	0	-0.016	0.005	29.824	0.003	0.003	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.856	0.918	30.463	0.025	0.025	0.000	0.000	0.000	0.000
145	A	151	GLN	0	0.000	-0.003	32.144	0.005	0.005	0.000	0.000	0.000	0.000
146	A	152	CYS	0	-0.061	-0.027	31.810	0.001	0.001	0.000	0.000	0.000	0.000
147	A	153	PHE	0	0.039	0.000	34.299	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.061	0.022	34.312	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	MET	0	-0.085	-0.036	35.084	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	VAL	0	-0.006	-0.008	36.057	0.004	0.004	0.000	0.000	0.000	0.000
151	A	157	LEU	0	0.019	0.010	38.717	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.028	-0.004	40.070	0.003	0.003	0.000	0.000	0.000	0.000
153	A	159	HIS	0	0.036	0.021	39.536	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.816	-0.920	41.388	0.038	0.038	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.875	-0.941	44.751	0.025	0.025	0.000	0.000	0.000	0.000
156	A	162	ALA	0	-0.034	-0.023	42.481	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	163	PHE	0	-0.015	-0.017	44.270	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	CYS	0	-0.069	-0.037	45.778	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.024	0.041	47.275	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.925	0.951	49.189	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.007	-0.012	50.108	0.000	0.000	0.000	0.000	0.000	0.000
162	A	168	PRO	0	-0.069	-0.035	51.284	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	ASP	-1	-0.848	-0.913	53.952	0.017	0.017	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.050	-0.022	52.559	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	PRO	0	-0.032	-0.014	55.657	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	SER	0	0.083	0.042	57.738	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.919	-0.964	58.332	0.010	0.010	0.000	0.000	0.000	0.000
168	A	174	PHE	0	-0.096	-0.066	53.698	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.849	-0.916	53.260	0.019	0.019	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.038	-0.020	49.137	0.000	0.000	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.823	0.892	45.167	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.920	0.981	37.683	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.026	-0.001	39.863	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.931	0.955	41.503	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	181	ALA	0	0.028	-0.001	38.887	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.907	-0.964	39.834	0.020	0.020	0.000	0.000	0.000	0.000
177	A	183	ASP	-1	-0.732	-0.854	41.851	0.020	0.020	0.000	0.000	0.000	0.000
178	A	184	ALA	0	-0.021	-0.008	36.879	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	ALA	0	0.042	0.005	38.716	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	186	MET	0	-0.003	-0.001	40.000	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	187	VAL	0	-0.027	0.008	38.167	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	188	HIS	0	-0.041	-0.034	33.357	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	189	ASP	-1	-0.920	-0.961	38.209	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	190	SER	0	-0.024	-0.001	41.039	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	191	TRP	0	-0.051	-0.023	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	192	PRO	0	-0.016	-0.013	38.720	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	193	ASN	0	-0.008	-0.016	35.005	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.917	0.974	33.901	0.007	0.007	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.043	0.017	31.011	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	196	GLU	-1	-0.889	-0.934	27.808	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.014	0.017	27.633	0.005	0.005	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.018	-0.031	28.313	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.044	0.016	30.685	0.004	0.004	0.000	0.000	0.000	0.000
194	A	200	THR	0	0.012	-0.011	29.109	0.004	0.004	0.000	0.000	0.000	0.000
195	A	201	TYR	0	0.018	0.026	28.230	0.008	0.008	0.000	0.000	0.000	0.000
196	A	202	LEU	0	-0.003	-0.014	29.913	0.005	0.005	0.000	0.000	0.000	0.000
197	A	203	GLN	0	-0.018	-0.024	33.490	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	204	ALA	0	0.028	0.027	29.699	0.003	0.003	0.000	0.000	0.000	0.000
199	A	205	LEU	0	0.003	-0.006	30.681	0.004	0.004	0.000	0.000	0.000	0.000
200	A	206	VAL	0	-0.057	-0.001	33.030	0.001	0.001	0.000	0.000	0.000	0.000
201	A	207	ARG	1	0.882	0.955	32.375	-0.067	-0.067	0.000	0.000	0.000	0.000
202	A	208	PHE	0	-0.052	-0.051	30.977	0.002	0.002	0.000	0.000	0.000	0.000
203	A	209	ASN	0	0.019	0.032	32.114	0.009	0.009	0.000	0.000	0.000	0.000
204	A	210	LYS	1	0.895	0.960	34.595	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	211	SER	0	0.017	-0.014	37.583	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	212	LEU	0	0.005	-0.010	40.073	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.034	0.012	43.675	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	214	ILE	0	-0.033	-0.013	45.848	0.001	0.001	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.023	0.006	49.033	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	216	ARG	1	0.929	0.979	51.573	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	217	SER	0	0.051	0.022	55.217	0.001	0.001	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.880	-0.935	57.427	0.010	0.010	0.000	0.000	0.000	0.000
213	A	219	THR	0	-0.101	-0.046	55.231	0.001	0.001	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.091	0.049	53.862	0.000	0.000	0.000	0.000	0.000	0.000
215	A	221	GLU	-1	-0.969	-1.004	51.077	0.007	0.007	0.000	0.000	0.000	0.000
216	A	222	LEU	0	0.010	-0.015	43.991	0.000	0.000	0.000	0.000	0.000	0.000
217	A	223	ILE	0	-0.035	-0.039	48.706	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.008	-0.015	46.557	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	225	TRP	0	0.004	0.015	40.802	0.002	0.002	0.000	0.000	0.000	0.000
220	A	226	ILE	0	-0.015	-0.009	39.547	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	227	PHE	0	0.020	0.009	35.850	0.002	0.002	0.000	0.000	0.000	0.000
222	A	228	GLN	0	0.023	0.033	34.000	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	229	ASN	0	0.023	-0.007	32.020	0.004	0.004	0.000	0.000	0.000	0.000
224	A	230	ASP	-1	-0.868	-0.945	26.808	0.041	0.041	0.000	0.000	0.000	0.000
225	A	231	PHE	0	-0.044	-0.030	26.724	0.006	0.006	0.000	0.000	0.000	0.000
226	A	232	SER	0	-0.046	-0.041	30.025	0.003	0.003	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.045	0.031	32.672	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	234	LEU	0	-0.035	-0.026	35.213	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	GLY	0	-0.022	-0.021	35.297	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	236	MET	0	-0.038	-0.016	33.145	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	LEU	0	-0.007	0.016	37.519	0.000	0.000	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.009	-0.009	41.187	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	239	VAL	0	-0.028	-0.013	43.673	0.002	0.002	0.000	0.000	0.000	0.000
234	A	240	LEU	0	0.006	0.025	46.485	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	241	PRO	0	0.085	0.024	48.357	0.001	0.001	0.000	0.000	0.000	0.000
236	A	242	LYS	1	0.909	0.964	51.265	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	243	ALA	0	-0.018	-0.003	51.751	0.001	0.001	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.958	-0.976	50.102	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	ARG	1	0.859	0.901	50.584	0.000	0.000	0.000	0.000	0.000	0.000
240	A	246	ARG	1	1.007	1.026	54.184	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	247	GLY	0	-0.021	-0.009	53.302	0.001	0.001	0.000	0.000	0.000	0.000
242	A	248	LEU	0	0.060	0.031	50.304	0.001	0.001	0.000	0.000	0.000	0.000
243	A	249	GLY	0	0.004	0.010	47.347	0.001	0.001	0.000	0.000	0.000	0.000
244	A	250	GLY	0	0.004	-0.010	46.897	0.001	0.001	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.018	0.021	48.531	0.001	0.001	0.000	0.000	0.000	0.000
246	A	252	LEU	0	0.020	0.007	44.695	0.002	0.002	0.000	0.000	0.000	0.000
247	A	253	ALA	0	0.013	0.013	43.596	0.002	0.002	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.022	0.017	44.297	0.002	0.002	0.000	0.000	0.000	0.000
249	A	255	ALA	0	0.027	0.012	46.181	0.002	0.002	0.000	0.000	0.000	0.000
250	A	256	MET	0	-0.006	0.010	40.020	0.002	0.002	0.000	0.000	0.000	0.000
251	A	257	SER	0	0.004	-0.008	41.601	0.003	0.003	0.000	0.000	0.000	0.000
252	A	258	ARG	1	0.913	0.962	42.525	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.931	-0.973	42.123	0.040	0.040	0.000	0.000	0.000	0.000
254	A	260	ILE	0	-0.052	-0.033	37.005	0.003	0.003	0.000	0.000	0.000	0.000
255	A	261	ALA	0	0.053	0.035	39.781	0.003	0.003	0.000	0.000	0.000	0.000
256	A	262	ARG	1	0.793	0.897	41.386	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	263	GLY	0	-0.067	-0.014	40.659	0.001	0.001	0.000	0.000	0.000	0.000
258	A	264	GLU	-1	-0.800	-0.895	34.261	0.071	0.071	0.000	0.000	0.000	0.000
259	A	265	GLU	-1	-0.935	-0.968	37.287	0.060	0.060	0.000	0.000	0.000	0.000
260	A	266	ILE	0	-0.029	-0.014	32.824	0.004	0.004	0.000	0.000	0.000	0.000
261	A	267	THR	0	-0.029	-0.035	35.229	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	268	LEU	0	0.012	0.025	35.867	0.001	0.001	0.000	0.000	0.000	0.000
263	A	269	THR	0	0.001	-0.017	34.041	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	270	ALA	0	0.009	0.003	35.794	0.001	0.001	0.000	0.000	0.000	0.000
265	A	271	TRP	0	0.013	0.034	29.740	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	272	ILE	0	-0.045	-0.012	34.616	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	273	VAL	0	0.031	0.013	35.808	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	274	ALA	0	0.035	0.016	37.414	0.002	0.002	0.000	0.000	0.000	0.000
269	A	275	THR	0	0.018	0.007	39.317	0.001	0.001	0.000	0.000	0.000	0.000
270	A	276	ASN	0	-0.011	0.011	40.418	0.001	0.001	0.000	0.000	0.000	0.000
271	A	277	TRP	0	0.135	0.029	42.650	0.003	0.003	0.000	0.000	0.000	0.000
272	A	278	ARG	1	0.891	0.964	45.655	0.000	0.000	0.000	0.000	0.000	0.000
273	A	279	SER	0	0.011	-0.003	42.283	0.002	0.002	0.000	0.000	0.000	0.000
274	A	280	GLU	-1	-0.874	-0.943	42.844	0.001	0.001	0.000	0.000	0.000	0.000
275	A	281	ALA	0	-0.033	-0.017	43.918	0.002	0.002	0.000	0.000	0.000	0.000
276	A	282	LEU	0	-0.065	-0.031	44.907	0.001	0.001	0.000	0.000	0.000	0.000
277	A	283	LEU	0	0.018	0.006	40.681	0.002	0.002	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.985	0.994	44.840	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	285	ARG	1	0.878	0.948	46.583	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	286	ILE	0	-0.065	-0.027	45.865	0.000	0.000	0.000	0.000	0.000	0.000
281	A	287	GLY	0	0.039	0.021	46.926	0.002	0.002	0.000	0.000	0.000	0.000
282	A	288	TYR	0	-0.058	-0.010	39.170	0.001	0.001	0.000	0.000	0.000	0.000
283	A	289	GLN	0	0.020	-0.002	40.990	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	290	LYS	1	0.939	0.957	39.181	0.006	0.006	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.942	-0.972	36.482	0.021	0.021	0.000	0.000	0.000	0.000
286	A	292	LEU	0	0.044	0.032	30.347	0.000	0.000	0.000	0.000	0.000	0.000
287	A	293	VAL	0	-0.022	-0.005	33.882	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	294	ASN	0	-0.024	-0.013	28.322	0.003	0.003	0.000	0.000	0.000	0.000
289	A	295	GLU	-1	-0.787	-0.894	29.041	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	296	TRP	0	0.002	0.015	27.416	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	ILE	0	-0.027	-0.034	25.178	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	298	LYS	1	0.926	0.970	25.151	0.058	0.058	0.000	0.000	0.000	0.000
293	A	299	LEU	0	-0.002	0.003	21.504	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	300	VAL	0	-0.043	-0.012	25.353	0.007	0.007	0.000	0.000	0.000	0.000
295	A	301	PRO	0	-0.039	-0.028	24.460	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	302	ASN	0	0.036	0.020	22.690	0.012	0.012	0.000	0.000	0.000	0.000
297	A	303	SER	0	-0.038	0.004	25.574	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)