FMO DATABASE

FMODB ID: LJQ59

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4532233.572374
FMO2-HF: Nuclear repulsion	4413212.231968
FMO2-HF: Total energy	-119021.340405
FMO2-MP2: Total energy	-119370.897362

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.
-3.478	-1.515	0.683	-1.127	-1.518	0.006

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 : -0.005 / 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	-0.006	0.021	3.866	1.706	2.424	-0.002	-0.429	-0.286	0.002
4	A	10	LEU	0	0.036	0.013	6.504	0.571	0.571	0.000	0.000	0.000	0.000
5	A	11	ARG	1	0.838	0.917	6.688	0.006	0.006	0.000	0.000	0.000	0.000
6	A	12	PRO	0	-0.017	-0.009	7.515	-0.395	-0.395	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.034	-0.011	10.464	0.091	0.091	0.000	0.000	0.000	0.000
8	A	14	SER	0	-0.035	-0.040	13.463	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.758	-0.857	15.458	0.323	0.323	0.000	0.000	0.000	0.000
10	A	16	SER	0	0.073	0.036	19.150	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.789	-0.852	13.857	0.693	0.693	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.012	-0.006	17.421	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.796	-0.866	19.472	0.211	0.211	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.826	-0.908	19.702	0.259	0.259	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.060	-0.029	17.988	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.004	0.000	21.352	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.877	-0.948	24.554	0.106	0.106	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.015	-0.002	21.411	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	25	TYR	0	-0.063	-0.057	21.169	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.923	0.982	26.362	-0.117	-0.117	0.000	0.000	0.000	0.000
21	A	27	VAL	0	-0.012	-0.007	28.901	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.845	0.949	26.423	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.054	-0.038	25.776	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.052	0.043	31.210	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	31	ILE	0	0.015	-0.009	32.490	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.883	0.944	34.221	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	33	ASN	0	0.011	0.028	28.203	0.006	0.006	0.000	0.000	0.000	0.000
28	A	34	PHE	0	0.079	0.019	29.611	0.007	0.007	0.000	0.000	0.000	0.000
29	A	35	HIS	0	0.069	0.058	23.668	0.020	0.020	0.000	0.000	0.000	0.000
30	A	36	TYR	0	0.043	0.015	25.711	0.016	0.016	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.004	0.003	27.600	0.009	0.009	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.016	0.006	22.974	0.007	0.007	0.000	0.000	0.000	0.000
33	A	39	LEU	0	-0.001	-0.011	21.554	0.013	0.013	0.000	0.000	0.000	0.000
34	A	40	TYR	0	-0.031	-0.045	24.694	0.014	0.014	0.000	0.000	0.000	0.000
35	A	41	ASN	0	0.023	0.038	27.318	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.088	-0.052	21.875	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.754	0.816	21.829	-0.261	-0.261	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.819	0.910	25.644	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	45	TRP	0	-0.021	-0.026	25.872	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.835	-0.910	22.361	0.258	0.258	0.000	0.000	0.000	0.000
41	A	47	ARG	1	0.789	0.878	25.146	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	48	GLN	0	0.013	-0.011	28.142	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	49	LEU	0	-0.030	-0.017	25.919	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.017	0.002	26.125	0.006	0.006	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.846	-0.902	27.834	0.132	0.132	0.000	0.000	0.000	0.000
46	A	52	ALA	0	-0.060	-0.018	31.322	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	53	GLN	0	-0.048	-0.029	29.358	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.017	0.009	26.603	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	55	PRO	0	0.009	0.009	23.846	0.016	0.016	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.872	0.879	18.528	-0.358	-0.358	0.000	0.000	0.000	0.000
51	A	57	ASN	0	-0.014	-0.022	15.963	0.002	0.002	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.765	-0.851	20.427	0.130	0.130	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.041	0.013	24.026	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	60	ASN	0	-0.068	-0.056	24.914	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	61	HIS	0	0.004	-0.013	26.209	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.032	-0.002	20.782	0.015	0.015	0.000	0.000	0.000	0.000
57	A	63	SER	0	0.023	0.029	22.461	0.013	0.013	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.008	0.001	24.752	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.839	0.925	20.476	-0.198	-0.198	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.864	0.932	19.168	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.045	-0.007	12.758	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.076	0.022	15.344	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	69	TYR	0	0.002	-0.007	9.065	0.153	0.153	0.000	0.000	0.000	0.000
64	A	70	THR	0	0.003	-0.019	11.060	-0.172	-0.172	0.000	0.000	0.000	0.000
65	A	71	HIS	0	0.048	0.013	9.729	0.288	0.288	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.799	0.878	2.739	-6.264	-5.019	0.685	-0.698	-1.232	0.004
67	A	73	ARG	1	0.784	0.861	7.056	0.661	0.661	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.042	0.033	9.209	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	75	ASN	0	0.013	-0.002	12.353	0.157	0.157	0.000	0.000	0.000	0.000
70	A	76	PHE	0	0.019	0.011	14.824	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.826	0.897	16.264	-0.332	-0.332	0.000	0.000	0.000	0.000
72	A	78	THR	0	0.000	0.002	19.288	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	79	TRP	0	-0.011	-0.013	17.981	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.071	0.043	20.485	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	81	THR	0	-0.067	-0.041	15.183	0.003	0.003	0.000	0.000	0.000	0.000
76	A	82	TYR	0	-0.030	-0.010	15.574	0.063	0.063	0.000	0.000	0.000	0.000
77	A	83	VAL	0	0.038	0.010	13.688	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	84	SER	0	-0.059	-0.032	14.999	0.077	0.077	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.006	0.002	12.136	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	86	HIS	0	0.017	0.006	16.462	0.027	0.027	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.829	0.876	16.864	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.715	-0.852	20.710	0.092	0.092	0.000	0.000	0.000	0.000
83	A	89	ILE	0	-0.055	-0.007	24.005	0.000	0.000	0.000	0.000	0.000	0.000
84	A	90	VAL	0	0.000	-0.001	22.600	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.013	-0.010	14.342	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	92	SER	0	-0.014	-0.016	19.706	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.015	-0.017	16.825	0.026	0.026	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.034	0.047	19.038	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	95	PHE	0	0.020	-0.003	17.966	0.026	0.026	0.000	0.000	0.000	0.000
90	A	96	PHE	0	-0.016	-0.003	19.547	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	97	SER	0	0.020	-0.010	19.339	0.011	0.011	0.000	0.000	0.000	0.000
92	A	98	TRP	0	-0.009	0.002	21.272	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.001	-0.001	18.558	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	100	PRO	0	-0.032	-0.025	22.952	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.860	-0.916	24.839	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.008	0.006	23.595	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.020	-0.011	21.081	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.034	0.016	18.851	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.850	-0.910	14.499	0.033	0.033	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.028	0.004	14.444	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	107	TRP	0	-0.004	0.001	15.680	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.721	-0.812	10.918	-0.595	-0.595	0.000	0.000	0.000	0.000
103	A	109	CYS	0	-0.074	-0.040	11.085	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.001	-0.010	11.767	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.816	-0.891	14.417	-0.241	-0.241	0.000	0.000	0.000	0.000
106	A	112	GLN	0	-0.051	-0.022	9.719	0.029	0.029	0.000	0.000	0.000	0.000
107	A	113	THR	0	-0.064	-0.031	8.475	-0.194	-0.194	0.000	0.000	0.000	0.000
108	A	114	GLN	0	-0.036	-0.036	7.194	0.248	0.248	0.000	0.000	0.000	0.000
109	A	115	LEU	0	-0.027	0.000	6.772	0.126	0.126	0.000	0.000	0.000	0.000
110	A	116	ILE	0	0.010	0.022	10.349	0.078	0.078	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.755	-0.841	14.013	0.033	0.033	0.000	0.000	0.000	0.000
112	A	118	TRP	0	0.007	-0.013	14.644	0.035	0.035	0.000	0.000	0.000	0.000
113	A	119	THR	0	0.057	0.018	18.535	0.008	0.008	0.000	0.000	0.000	0.000
114	A	120	GLN	0	-0.058	-0.028	17.275	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.016	0.021	21.112	0.015	0.015	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.015	0.021	19.025	0.015	0.015	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.026	-0.015	21.144	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.017	0.013	19.885	0.016	0.016	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.004	-0.019	22.735	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.043	-0.028	23.984	0.007	0.007	0.000	0.000	0.000	0.000
121	A	127	VAL	0	0.011	0.018	23.796	0.003	0.003	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.773	-0.902	25.637	0.011	0.011	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.039	0.003	27.253	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	130	GLY	0	-0.011	0.001	28.143	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	131	PHE	0	-0.034	-0.029	23.116	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	132	CYS	0	-0.069	-0.022	24.690	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	133	ASN	0	-0.075	-0.048	26.672	0.003	0.003	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.949	0.957	19.747	0.152	0.152	0.000	0.000	0.000	0.000
129	A	135	VAL	0	0.017	0.003	20.177	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.818	0.901	22.478	0.025	0.025	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.861	-0.922	24.638	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.021	0.008	16.981	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.029	0.011	20.527	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	140	VAL	0	-0.008	-0.003	21.751	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.089	-0.048	20.449	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.805	0.882	12.489	0.383	0.383	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.025	0.019	19.580	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.049	-0.013	21.773	0.016	0.016	0.000	0.000	0.000	0.000
139	A	145	THR	0	0.008	0.000	24.314	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.001	0.002	27.796	0.004	0.004	0.000	0.000	0.000	0.000
141	A	147	ILE	0	0.003	-0.005	25.716	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	GLN	0	-0.021	-0.013	28.702	0.003	0.003	0.000	0.000	0.000	0.000
143	A	149	PRO	0	0.000	0.012	29.809	0.006	0.006	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.818	0.880	30.424	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	151	GLN	0	0.012	0.001	32.270	0.007	0.007	0.000	0.000	0.000	0.000
146	A	152	CYS	0	-0.078	-0.043	32.517	0.002	0.002	0.000	0.000	0.000	0.000
147	A	153	PHE	0	0.017	0.008	34.419	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.053	0.026	34.892	0.003	0.003	0.000	0.000	0.000	0.000
149	A	155	MET	0	-0.067	-0.038	35.636	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	156	VAL	0	0.022	0.002	36.717	0.005	0.005	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.029	-0.013	39.268	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.014	-0.028	40.491	0.004	0.004	0.000	0.000	0.000	0.000
153	A	159	HIS	0	0.008	0.008	39.946	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.819	-0.929	41.836	0.049	0.049	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.839	-0.889	45.329	0.036	0.036	0.000	0.000	0.000	0.000
156	A	162	ALA	0	-0.019	-0.015	43.070	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	163	PHE	0	0.008	0.002	44.804	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	CYS	0	-0.049	-0.029	46.475	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	ALA	0	-0.010	0.024	48.004	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.937	0.963	49.875	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.018	-0.002	50.332	0.001	0.001	0.000	0.000	0.000	0.000
162	A	168	PRO	0	-0.061	-0.031	51.716	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	169	ASP	-1	-0.851	-0.915	54.219	0.028	0.028	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.037	-0.013	53.097	0.000	0.000	0.000	0.000	0.000	0.000
165	A	171	PRO	0	-0.042	-0.017	56.035	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	172	SER	0	0.076	0.026	58.051	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.829	-0.891	58.784	0.022	0.022	0.000	0.000	0.000	0.000
168	A	174	PHE	0	-0.073	-0.042	54.136	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.869	-0.920	53.800	0.033	0.033	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.034	-0.031	49.711	0.000	0.000	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.780	0.843	45.307	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.888	0.942	37.636	-0.074	-0.074	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.028	0.000	40.347	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.880	0.915	41.704	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	181	ALA	0	0.029	-0.001	39.066	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.836	-0.910	39.835	0.045	0.045	0.000	0.000	0.000	0.000
177	A	183	ASP	-1	-0.701	-0.825	41.911	0.045	0.045	0.000	0.000	0.000	0.000
178	A	184	ALA	0	-0.015	-0.004	36.845	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	ALA	0	0.031	0.008	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	186	MET	0	-0.022	-0.008	40.156	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	187	VAL	0	-0.029	-0.006	38.280	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	188	HIS	0	-0.021	-0.022	33.269	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	189	ASP	-1	-0.851	-0.919	37.984	0.026	0.026	0.000	0.000	0.000	0.000
184	A	190	SER	0	-0.019	-0.021	40.679	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	191	TRP	0	-0.018	-0.002	32.500	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	192	PRO	0	-0.002	-0.002	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	193	ASN	0	-0.003	-0.013	34.883	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.825	0.913	33.916	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.015	-0.001	30.893	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	GLU	-1	-0.840	-0.902	27.989	0.032	0.032	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.000	0.007	27.762	0.008	0.008	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.049	-0.044	28.590	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.053	0.027	30.933	0.003	0.003	0.000	0.000	0.000	0.000
194	A	200	THR	0	0.038	0.003	28.979	0.001	0.001	0.000	0.000	0.000	0.000
195	A	201	TYR	0	-0.004	0.006	28.260	0.008	0.008	0.000	0.000	0.000	0.000
196	A	202	LEU	0	0.025	0.009	30.239	0.003	0.003	0.000	0.000	0.000	0.000
197	A	203	GLN	0	-0.040	-0.020	33.655	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	204	ALA	0	0.026	0.021	30.078	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	LEU	0	-0.011	-0.007	30.675	0.003	0.003	0.000	0.000	0.000	0.000
200	A	206	VAL	0	-0.043	-0.006	33.233	0.000	0.000	0.000	0.000	0.000	0.000
201	A	207	ARG	1	0.869	0.955	32.312	-0.109	-0.109	0.000	0.000	0.000	0.000
202	A	208	PHE	0	-0.022	-0.021	31.604	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	209	ASN	0	0.010	0.020	32.314	0.008	0.008	0.000	0.000	0.000	0.000
204	A	210	LYS	1	0.820	0.912	34.902	-0.074	-0.074	0.000	0.000	0.000	0.000
205	A	211	SER	0	0.048	-0.003	37.805	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.022	-0.005	40.325	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.029	-0.001	43.729	0.000	0.000	0.000	0.000	0.000	0.000
208	A	214	ILE	0	-0.047	-0.007	46.157	0.000	0.000	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.010	0.015	49.788	0.001	0.001	0.000	0.000	0.000	0.000
210	A	216	ARG	1	0.807	0.866	51.847	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	217	SER	0	0.025	-0.003	55.384	0.001	0.001	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.794	-0.832	57.961	0.023	0.023	0.000	0.000	0.000	0.000
213	A	219	THR	0	-0.051	-0.050	55.559	0.000	0.000	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.060	0.042	54.063	0.001	0.001	0.000	0.000	0.000	0.000
215	A	221	GLU	-1	-0.831	-0.903	51.314	0.027	0.027	0.000	0.000	0.000	0.000
216	A	222	LEU	0	0.003	0.002	44.507	0.000	0.000	0.000	0.000	0.000	0.000
217	A	223	ILE	0	-0.048	-0.028	48.918	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.002	-0.012	46.840	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	225	TRP	0	0.006	0.002	41.383	0.001	0.001	0.000	0.000	0.000	0.000
220	A	226	ILE	0	-0.041	-0.017	39.888	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	227	PHE	0	0.035	0.005	35.986	0.001	0.001	0.000	0.000	0.000	0.000
222	A	228	GLN	0	-0.031	-0.024	34.314	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	229	ASN	0	-0.029	-0.014	32.264	0.009	0.009	0.000	0.000	0.000	0.000
224	A	230	ASP	-1	-0.800	-0.909	26.448	0.108	0.108	0.000	0.000	0.000	0.000
225	A	231	PHE	0	-0.041	-0.029	27.172	0.010	0.010	0.000	0.000	0.000	0.000
226	A	232	SER	0	-0.009	-0.018	30.210	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.042	0.044	33.117	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	234	LEU	0	-0.014	-0.011	35.661	0.002	0.002	0.000	0.000	0.000	0.000
229	A	235	GLY	0	-0.004	-0.012	35.602	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	MET	0	-0.020	-0.012	33.526	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	LEU	0	-0.004	0.016	37.913	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.033	0.002	41.558	0.000	0.000	0.000	0.000	0.000	0.000
233	A	239	VAL	0	-0.009	-0.009	43.971	0.001	0.001	0.000	0.000	0.000	0.000
234	A	240	LEU	0	0.042	0.030	45.999	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	241	PRO	0	0.022	-0.010	48.859	0.000	0.000	0.000	0.000	0.000	0.000
236	A	242	LYS	1	0.811	0.890	51.889	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.011	0.008	52.317	0.000	0.000	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.721	-0.828	50.401	0.019	0.019	0.000	0.000	0.000	0.000
239	A	245	ARG	1	0.807	0.861	51.563	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	246	ARG	1	0.825	0.912	54.850	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	247	GLY	0	0.010	0.006	53.949	0.001	0.001	0.000	0.000	0.000	0.000
242	A	248	LEU	0	0.018	0.007	50.599	0.001	0.001	0.000	0.000	0.000	0.000
243	A	249	GLY	0	0.020	0.009	47.629	0.002	0.002	0.000	0.000	0.000	0.000
244	A	250	GLY	0	0.006	0.000	47.106	0.001	0.001	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.000	0.010	48.698	0.002	0.002	0.000	0.000	0.000	0.000
246	A	252	LEU	0	0.032	0.013	44.939	0.002	0.002	0.000	0.000	0.000	0.000
247	A	253	ALA	0	0.028	0.021	43.881	0.003	0.003	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.025	0.022	44.593	0.002	0.002	0.000	0.000	0.000	0.000
249	A	255	ALA	0	0.008	0.004	46.716	0.002	0.002	0.000	0.000	0.000	0.000
250	A	256	MET	0	-0.003	0.015	40.352	0.003	0.003	0.000	0.000	0.000	0.000
251	A	257	SER	0	-0.004	-0.013	42.176	0.003	0.003	0.000	0.000	0.000	0.000
252	A	258	ARG	1	0.911	0.954	43.085	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.860	-0.928	42.131	0.063	0.063	0.000	0.000	0.000	0.000
254	A	260	ILE	0	-0.007	0.006	37.817	0.003	0.003	0.000	0.000	0.000	0.000
255	A	261	ALA	0	0.061	0.038	40.621	0.003	0.003	0.000	0.000	0.000	0.000
256	A	262	ARG	1	0.765	0.869	42.105	-0.045	-0.045	0.000	0.000	0.000	0.000
257	A	263	GLY	0	-0.043	-0.013	41.245	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	264	GLU	-1	-0.785	-0.858	34.898	0.098	0.098	0.000	0.000	0.000	0.000
259	A	265	GLU	-1	-0.943	-0.963	37.355	0.074	0.074	0.000	0.000	0.000	0.000
260	A	266	ILE	0	-0.029	-0.019	33.033	0.005	0.005	0.000	0.000	0.000	0.000
261	A	267	THR	0	-0.038	-0.039	35.654	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	268	LEU	0	0.003	0.024	36.298	0.003	0.003	0.000	0.000	0.000	0.000
263	A	269	THR	0	0.031	0.005	34.612	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	270	ALA	0	-0.033	-0.012	36.463	0.001	0.001	0.000	0.000	0.000	0.000
265	A	271	TRP	0	0.019	0.026	29.637	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	272	ILE	0	-0.063	-0.027	35.018	0.000	0.000	0.000	0.000	0.000	0.000
267	A	273	VAL	0	0.052	0.019	35.461	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	274	ALA	0	0.026	0.002	37.248	0.000	0.000	0.000	0.000	0.000	0.000
269	A	275	THR	0	0.028	0.011	39.212	0.000	0.000	0.000	0.000	0.000	0.000
270	A	276	ASN	0	-0.009	0.019	40.436	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	277	TRP	0	0.090	0.019	42.794	0.003	0.003	0.000	0.000	0.000	0.000
272	A	278	ARG	1	0.861	0.936	45.785	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	279	SER	0	0.023	-0.007	42.465	0.002	0.002	0.000	0.000	0.000	0.000
274	A	280	GLU	-1	-0.746	-0.856	43.001	0.019	0.019	0.000	0.000	0.000	0.000
275	A	281	ALA	0	-0.028	-0.010	44.254	0.001	0.001	0.000	0.000	0.000	0.000
276	A	282	LEU	0	-0.051	-0.022	45.074	0.000	0.000	0.000	0.000	0.000	0.000
277	A	283	LEU	0	0.030	0.017	41.094	0.001	0.001	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.909	0.942	44.953	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	285	ARG	1	0.853	0.934	47.141	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	286	ILE	0	-0.060	-0.028	46.640	0.000	0.000	0.000	0.000	0.000	0.000
281	A	287	GLY	0	0.032	0.018	47.514	0.001	0.001	0.000	0.000	0.000	0.000
282	A	288	TYR	0	-0.070	-0.038	39.924	0.001	0.001	0.000	0.000	0.000	0.000
283	A	289	GLN	0	0.047	0.033	41.439	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	290	LYS	1	0.816	0.879	39.950	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.898	-0.944	37.439	0.036	0.036	0.000	0.000	0.000	0.000
286	A	292	LEU	0	0.030	0.040	30.789	0.000	0.000	0.000	0.000	0.000	0.000
287	A	293	VAL	0	-0.022	-0.014	34.300	0.000	0.000	0.000	0.000	0.000	0.000
288	A	294	ASN	0	-0.014	0.000	29.055	0.005	0.005	0.000	0.000	0.000	0.000
289	A	295	GLU	-1	-0.781	-0.876	28.839	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	296	TRP	0	-0.006	0.013	27.488	0.005	0.005	0.000	0.000	0.000	0.000
291	A	297	ILE	0	-0.026	-0.030	25.171	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	298	LYS	1	0.887	0.959	24.965	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	299	LEU	0	0.003	0.012	21.269	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	300	VAL	0	-0.029	-0.013	25.221	0.011	0.011	0.000	0.000	0.000	0.000
295	A	301	PRO	0	-0.017	-0.017	24.146	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	302	ASN	0	-0.017	-0.016	22.819	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	303	SER	0	-0.023	0.005	25.522	0.007	0.007	0.000	0.000	0.000	0.000

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