FMO DATABASE

FMODB ID: YZ692

Calculation Name: 3SUZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SUZ

Chain ID: A

ChEMBL ID:

UniProt ID: O35431

Base Structure: X-ray

Registration Date: 2023-06-21

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3794188.005515
FMO2-HF: Nuclear repulsion	3679903.159934
FMO2-HF: Total energy	-114284.845581
FMO2-MP2: Total energy	-114610.49936

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:363:GLY)

Summations of interaction energy for fragment #1(A:363: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.
-15.965	-16.141	11.798	-6.09	-5.531	-0.063

Interaction energy analysis for fragmet #1(A:363:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.027

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	365	GLU	-1	-0.910	-0.952	3.883	-1.237	0.243	-0.013	-0.675	-0.792	0.000
4	A	366	ASP	-1	-0.747	-0.878	1.935	-16.814	-18.347	10.282	-4.770	-3.979	-0.063
5	A	367	LEU	0	-0.038	-0.022	2.316	0.989	0.887	1.530	-0.637	-0.790	0.000
6	A	368	ILE	0	-0.055	-0.019	5.572	0.686	0.686	0.000	0.000	0.000	0.000
7	A	369	ASP	-1	-0.961	-0.961	8.320	-0.568	-0.568	0.000	0.000	0.000	0.000
8	A	370	GLY	0	-0.032	-0.027	8.312	0.230	0.230	0.000	0.000	0.000	0.000
9	A	371	ILE	0	-0.018	0.001	4.913	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	372	ILE	0	-0.008	-0.017	8.674	0.148	0.148	0.000	0.000	0.000	0.000
11	A	373	PHE	0	0.008	0.011	8.442	0.008	0.008	0.000	0.000	0.000	0.000
12	A	374	ALA	0	0.072	0.047	13.326	0.017	0.017	0.000	0.000	0.000	0.000
13	A	375	ALA	0	-0.022	-0.014	17.067	0.017	0.017	0.000	0.000	0.000	0.000
14	A	376	ASN	0	0.038	0.019	19.218	0.004	0.004	0.000	0.000	0.000	0.000
15	A	377	TYR	0	-0.009	-0.020	22.885	0.007	0.007	0.000	0.000	0.000	0.000
16	A	378	LEU	0	-0.036	-0.026	23.804	0.014	0.014	0.000	0.000	0.000	0.000
17	A	379	GLY	0	0.020	0.014	26.025	0.012	0.012	0.000	0.000	0.000	0.000
18	A	380	SER	0	0.013	-0.004	25.463	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	381	THR	0	-0.088	-0.041	27.741	0.011	0.011	0.000	0.000	0.000	0.000
20	A	382	GLN	0	0.035	0.039	29.242	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	383	LEU	0	-0.011	0.008	28.502	0.006	0.006	0.000	0.000	0.000	0.000
22	A	384	LEU	0	0.005	-0.004	32.603	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	385	SER	0	-0.008	-0.018	31.447	0.001	0.001	0.000	0.000	0.000	0.000
24	A	386	GLU	-1	-0.761	-0.875	33.151	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	387	ARG	1	0.859	0.918	32.826	0.061	0.061	0.000	0.000	0.000	0.000
26	A	388	ASN	0	0.036	0.005	27.814	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	389	PRO	0	-0.020	0.014	29.061	0.005	0.005	0.000	0.000	0.000	0.000
28	A	390	SER	0	0.072	0.038	28.201	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	391	LYS	1	1.018	1.001	19.516	0.074	0.074	0.000	0.000	0.000	0.000
30	A	392	ASN	0	0.016	0.008	25.273	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	393	ILE	0	0.053	0.022	27.693	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	394	ARG	1	0.883	0.922	24.788	0.088	0.088	0.000	0.000	0.000	0.000
33	A	395	MET	0	0.013	0.017	24.497	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	396	MET	0	-0.029	-0.006	25.933	0.001	0.001	0.000	0.000	0.000	0.000
35	A	397	GLN	0	0.072	0.044	28.160	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	398	ALA	0	0.038	0.017	24.044	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	399	GLN	0	0.025	0.022	26.083	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	400	GLU	-1	-0.928	-0.975	28.154	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	401	ALA	0	-0.014	-0.016	27.439	0.001	0.001	0.000	0.000	0.000	0.000
40	A	402	VAL	0	0.047	0.024	24.895	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	403	SER	0	-0.033	-0.019	27.949	0.004	0.004	0.000	0.000	0.000	0.000
42	A	404	ARG	1	0.884	0.938	31.527	0.073	0.073	0.000	0.000	0.000	0.000
43	A	405	VAL	0	0.037	0.021	27.925	0.004	0.004	0.000	0.000	0.000	0.000
44	A	406	LYS	1	0.882	0.928	26.829	0.070	0.070	0.000	0.000	0.000	0.000
45	A	407	ARG	1	0.871	0.935	31.217	0.050	0.050	0.000	0.000	0.000	0.000
46	A	408	MET	0	-0.025	-0.016	33.574	0.002	0.002	0.000	0.000	0.000	0.000
47	A	409	GLN	0	0.041	-0.004	29.911	0.007	0.007	0.000	0.000	0.000	0.000
48	A	410	LYS	1	0.888	0.950	33.397	0.043	0.043	0.000	0.000	0.000	0.000
49	A	411	ALA	0	0.031	0.014	36.102	0.002	0.002	0.000	0.000	0.000	0.000
50	A	412	ALA	0	-0.022	-0.015	35.004	0.001	0.001	0.000	0.000	0.000	0.000
51	A	413	LYS	1	0.977	0.986	32.801	0.056	0.056	0.000	0.000	0.000	0.000
52	A	414	ILE	0	-0.036	-0.009	37.077	0.002	0.002	0.000	0.000	0.000	0.000
53	A	415	LYS	1	0.940	0.962	39.114	0.059	0.059	0.000	0.000	0.000	0.000
54	A	416	LYS	1	0.829	0.917	35.020	0.064	0.064	0.000	0.000	0.000	0.000
55	A	417	LYS	1	0.943	0.975	39.646	0.040	0.040	0.000	0.000	0.000	0.000
56	A	418	ALA	0	-0.045	-0.013	41.943	0.002	0.002	0.000	0.000	0.000	0.000
57	A	419	ASN	0	-0.044	-0.061	40.810	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	420	SER	0	-0.003	0.007	44.216	0.002	0.002	0.000	0.000	0.000	0.000
59	A	421	GLU	-1	-0.972	-0.978	44.305	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	422	GLY	0	0.025	0.011	41.334	0.000	0.000	0.000	0.000	0.000	0.000
61	A	423	ASP	-1	-0.805	-0.868	38.107	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	424	ALA	0	0.016	0.018	35.091	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	425	GLN	0	-0.006	-0.002	28.420	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	426	THR	0	-0.033	-0.034	32.370	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	427	LEU	0	-0.069	0.001	27.034	0.000	0.000	0.000	0.000	0.000	0.000
66	A	428	THR	0	-0.016	-0.029	25.676	0.001	0.001	0.000	0.000	0.000	0.000
67	A	429	GLU	-1	-0.856	-0.919	23.311	-0.130	-0.130	0.000	0.000	0.000	0.000
68	A	430	VAL	0	-0.080	-0.054	19.633	0.001	0.001	0.000	0.000	0.000	0.000
69	A	431	ASP	-1	-0.769	-0.871	16.786	-0.303	-0.303	0.000	0.000	0.000	0.000
70	A	432	LEU	0	-0.062	-0.042	14.046	0.010	0.010	0.000	0.000	0.000	0.000
71	A	433	PHE	0	0.022	0.017	12.567	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	434	ILE	0	-0.026	-0.031	8.807	0.099	0.099	0.000	0.000	0.000	0.000
73	A	435	SER	0	0.051	0.026	8.835	-0.131	-0.131	0.000	0.000	0.000	0.000
74	A	436	THR	0	0.017	-0.005	8.306	0.159	0.159	0.000	0.000	0.000	0.000
75	A	437	GLN	0	0.014	0.018	10.551	0.141	0.141	0.000	0.000	0.000	0.000
76	A	438	ARG	1	0.777	0.856	13.271	0.456	0.456	0.000	0.000	0.000	0.000
77	A	439	ILE	0	0.039	0.041	12.970	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	440	LYS	1	0.808	0.889	14.978	0.360	0.360	0.000	0.000	0.000	0.000
79	A	441	VAL	0	-0.002	0.001	16.655	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	442	LEU	0	0.009	0.008	17.761	0.017	0.017	0.000	0.000	0.000	0.000
81	A	443	ASN	0	0.038	0.032	21.121	0.002	0.002	0.000	0.000	0.000	0.000
82	A	444	ALA	0	0.023	0.023	21.703	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	445	ASP	-1	-0.905	-0.942	22.674	-0.146	-0.146	0.000	0.000	0.000	0.000
84	A	446	THR	0	-0.092	-0.078	25.941	0.003	0.003	0.000	0.000	0.000	0.000
85	A	447	GLN	0	-0.085	-0.054	20.250	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	448	GLU	-1	-0.878	-0.918	23.363	-0.180	-0.180	0.000	0.000	0.000	0.000
87	A	449	THR	0	-0.049	-0.034	21.731	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	450	MET	0	-0.044	-0.013	23.211	0.015	0.015	0.000	0.000	0.000	0.000
89	A	451	MET	0	-0.071	-0.038	21.499	0.014	0.014	0.000	0.000	0.000	0.000
90	A	452	ASP	-1	-0.771	-0.860	19.826	-0.332	-0.332	0.000	0.000	0.000	0.000
91	A	453	HIS	0	0.003	0.008	18.673	0.043	0.043	0.000	0.000	0.000	0.000
92	A	454	ALA	0	0.057	0.032	17.382	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	455	LEU	0	0.038	0.032	11.787	0.062	0.062	0.000	0.000	0.000	0.000
94	A	456	ARG	1	0.867	0.920	15.872	0.229	0.229	0.000	0.000	0.000	0.000
95	A	457	THR	0	-0.067	-0.048	18.491	0.035	0.035	0.000	0.000	0.000	0.000
96	A	458	ILE	0	-0.019	0.001	15.535	0.032	0.032	0.000	0.000	0.000	0.000
97	A	459	SER	0	-0.023	-0.020	19.258	0.011	0.011	0.000	0.000	0.000	0.000
98	A	460	TYR	0	-0.028	-0.041	20.280	0.023	0.023	0.000	0.000	0.000	0.000
99	A	461	ILE	0	0.020	0.030	14.249	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	462	ALA	0	-0.062	-0.031	17.562	0.019	0.019	0.000	0.000	0.000	0.000
101	A	463	ASP	-1	-0.793	-0.878	16.793	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	464	ILE	0	-0.070	-0.053	18.690	0.015	0.015	0.000	0.000	0.000	0.000
103	A	465	GLY	0	0.006	0.007	21.355	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	466	ASN	0	0.014	-0.006	20.474	0.006	0.006	0.000	0.000	0.000	0.000
105	A	467	ILE	0	-0.050	-0.021	21.133	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	468	VAL	0	0.047	0.035	16.058	0.009	0.009	0.000	0.000	0.000	0.000
107	A	469	VAL	0	-0.034	-0.029	19.072	0.002	0.002	0.000	0.000	0.000	0.000
108	A	470	LEU	0	0.040	0.027	16.195	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	471	MET	0	-0.060	-0.032	20.167	0.018	0.018	0.000	0.000	0.000	0.000
110	A	472	ALA	0	0.051	0.033	21.745	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	473	ARG	1	0.858	0.888	23.941	0.112	0.112	0.000	0.000	0.000	0.000
112	A	474	ARG	1	0.819	0.912	27.264	0.095	0.095	0.000	0.000	0.000	0.000
113	A	475	ARG	1	0.892	0.917	26.188	0.145	0.145	0.000	0.000	0.000	0.000
114	A	476	MET	0	-0.034	0.002	31.404	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	477	PRO	0	0.020	0.028	35.066	0.002	0.002	0.000	0.000	0.000	0.000
116	A	478	ARG	1	0.848	0.931	38.557	0.052	0.052	0.000	0.000	0.000	0.000
117	A	479	SER	0	0.020	-0.005	40.212	0.001	0.001	0.000	0.000	0.000	0.000
118	A	480	ALA	0	0.006	0.002	43.446	0.001	0.001	0.000	0.000	0.000	0.000
119	A	494	GLY	0	0.066	0.039	43.736	0.001	0.001	0.000	0.000	0.000	0.000
120	A	495	LYS	1	0.826	0.898	41.458	0.048	0.048	0.000	0.000	0.000	0.000
121	A	496	LYS	1	0.826	0.911	34.750	0.051	0.051	0.000	0.000	0.000	0.000
122	A	497	GLN	0	0.024	0.012	37.147	0.000	0.000	0.000	0.000	0.000	0.000
123	A	498	TYR	0	0.021	-0.011	32.753	0.001	0.001	0.000	0.000	0.000	0.000
124	A	499	LYS	1	0.912	0.957	32.577	0.074	0.074	0.000	0.000	0.000	0.000
125	A	500	MET	0	-0.013	0.027	25.701	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	501	ILE	0	-0.020	-0.010	25.314	0.009	0.009	0.000	0.000	0.000	0.000
127	A	502	CYS	0	-0.015	-0.005	24.809	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	503	HIS	0	0.040	0.035	21.343	0.023	0.023	0.000	0.000	0.000	0.000
129	A	504	VAL	0	-0.006	-0.009	22.623	0.000	0.000	0.000	0.000	0.000	0.000
130	A	505	PHE	0	0.030	0.013	19.464	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	506	GLU	-1	-0.785	-0.874	21.469	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	507	SER	0	0.031	-0.003	17.196	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	508	GLU	-1	-0.897	-0.945	18.581	-0.085	-0.085	0.000	0.000	0.000	0.000
134	A	509	ASP	-1	-0.859	-0.916	13.266	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	510	ALA	0	-0.076	-0.038	13.873	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	511	GLN	0	0.010	-0.003	13.897	0.007	0.007	0.000	0.000	0.000	0.000
137	A	512	LEU	0	0.046	0.021	10.223	0.018	0.018	0.000	0.000	0.000	0.000
138	A	513	ILE	0	0.013	0.031	9.553	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	514	ALA	0	-0.023	-0.023	10.928	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	515	GLN	0	-0.063	-0.045	8.674	0.028	0.028	0.000	0.000	0.000	0.000
141	A	516	SER	0	0.007	-0.002	6.433	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	517	ILE	0	-0.015	-0.012	7.431	-0.212	-0.212	0.000	0.000	0.000	0.000
143	A	518	GLY	0	-0.042	-0.021	10.237	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	519	GLN	0	0.032	0.000	4.766	-0.238	-0.259	-0.001	-0.008	0.030	0.000
145	A	520	ALA	0	0.027	0.028	7.115	-0.217	-0.217	0.000	0.000	0.000	0.000
146	A	521	PHE	0	-0.035	-0.026	8.301	0.036	0.036	0.000	0.000	0.000	0.000
147	A	522	SER	0	-0.011	-0.021	8.740	0.071	0.071	0.000	0.000	0.000	0.000
148	A	523	VAL	0	0.018	0.017	5.202	0.171	0.171	0.000	0.000	0.000	0.000
149	A	524	ALA	0	0.041	0.014	8.614	0.135	0.135	0.000	0.000	0.000	0.000
150	A	525	TYR	0	-0.091	-0.061	11.838	0.099	0.099	0.000	0.000	0.000	0.000
151	A	526	GLN	0	0.018	0.004	10.200	0.093	0.093	0.000	0.000	0.000	0.000
152	A	527	GLU	-1	-0.772	-0.850	10.771	-0.384	-0.384	0.000	0.000	0.000	0.000
153	A	528	PHE	0	-0.031	-0.008	13.315	0.061	0.061	0.000	0.000	0.000	0.000
154	A	529	LEU	0	-0.013	0.003	15.332	0.030	0.030	0.000	0.000	0.000	0.000
155	A	530	ARG	1	0.833	0.873	13.463	0.309	0.309	0.000	0.000	0.000	0.000
156	A	531	ALA	0	-0.074	-0.040	16.847	0.022	0.022	0.000	0.000	0.000	0.000
157	A	532	ASN	0	-0.090	-0.054	18.715	0.021	0.021	0.000	0.000	0.000	0.000
158	A	533	GLY	0	-0.022	0.008	20.589	0.014	0.014	0.000	0.000	0.000	0.000
159	A	534	ILE	0	-0.050	-0.020	20.685	0.011	0.011	0.000	0.000	0.000	0.000
160	A	535	ASN	0	-0.034	-0.019	19.813	0.001	0.001	0.000	0.000	0.000	0.000
161	A	536	PRO	0	-0.004	-0.013	16.914	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	537	GLU	-1	-0.939	-0.982	19.053	0.040	0.040	0.000	0.000	0.000	0.000
163	A	538	ASP	-1	-0.878	-0.923	22.454	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	539	LEU	0	-0.017	0.007	20.362	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	540	SER	0	0.060	0.054	19.513	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	541	GLN	0	0.065	0.037	12.586	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	542	LYS	1	0.815	0.890	17.260	0.036	0.036	0.000	0.000	0.000	0.000
168	A	543	GLU	-1	-0.832	-0.918	20.068	-0.068	-0.068	0.000	0.000	0.000	0.000
169	A	544	TYR	0	0.011	0.003	15.197	0.007	0.007	0.000	0.000	0.000	0.000
170	A	545	SER	0	-0.006	-0.020	18.007	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	546	ASP	-1	-0.861	-0.903	19.822	-0.074	-0.074	0.000	0.000	0.000	0.000
172	A	547	ILE	0	0.020	0.028	22.733	0.001	0.001	0.000	0.000	0.000	0.000
173	A	548	ILE	0	0.009	0.015	17.820	0.000	0.000	0.000	0.000	0.000	0.000
174	A	549	ASN	0	-0.073	-0.054	21.344	0.007	0.007	0.000	0.000	0.000	0.000
175	A	550	THR	0	-0.021	-0.018	24.155	0.010	0.010	0.000	0.000	0.000	0.000
176	A	551	GLN	0	0.004	0.007	23.854	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	552	GLU	-1	-0.745	-0.854	23.325	-0.158	-0.158	0.000	0.000	0.000	0.000
178	A	553	MET	0	-0.078	-0.031	26.345	0.010	0.010	0.000	0.000	0.000	0.000
179	A	554	TYR	0	0.036	0.027	29.288	0.006	0.006	0.000	0.000	0.000	0.000
180	A	555	ASN	0	-0.006	-0.020	28.567	0.003	0.003	0.000	0.000	0.000	0.000
181	A	556	ASP	-1	-0.824	-0.911	29.572	-0.094	-0.094	0.000	0.000	0.000	0.000
182	A	557	ASP	-1	-0.779	-0.850	31.499	-0.066	-0.066	0.000	0.000	0.000	0.000
183	A	558	LEU	0	-0.005	0.014	33.940	0.004	0.004	0.000	0.000	0.000	0.000
184	A	559	ILE	0	0.016	0.004	32.972	0.003	0.003	0.000	0.000	0.000	0.000
185	A	560	HIS	0	-0.054	-0.002	35.253	0.008	0.008	0.000	0.000	0.000	0.000
186	A	561	PHE	0	-0.005	-0.029	36.922	0.005	0.005	0.000	0.000	0.000	0.000
187	A	562	SER	0	-0.034	-0.012	38.525	0.003	0.003	0.000	0.000	0.000	0.000
188	A	563	ASN	0	-0.079	-0.061	40.448	0.000	0.000	0.000	0.000	0.000	0.000
189	A	564	SER	0	-0.059	-0.045	43.844	0.003	0.003	0.000	0.000	0.000	0.000
190	A	565	GLU	-1	-0.776	-0.869	45.501	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	566	ASN	0	-0.055	-0.039	47.846	0.003	0.003	0.000	0.000	0.000	0.000
192	A	567	CYS	0	0.008	0.019	43.447	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	568	LYS	1	0.887	0.964	45.967	0.044	0.044	0.000	0.000	0.000	0.000
194	A	569	GLU	-1	-0.775	-0.873	42.270	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	570	LEU	0	-0.045	-0.020	45.476	0.003	0.003	0.000	0.000	0.000	0.000
196	A	571	GLN	0	-0.023	-0.026	43.849	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	572	LEU	0	0.003	0.014	46.519	0.002	0.002	0.000	0.000	0.000	0.000
198	A	573	GLU	-1	-0.818	-0.895	47.306	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	574	LYS	1	0.776	0.877	44.280	0.062	0.062	0.000	0.000	0.000	0.000
200	A	575	HIS	0	0.064	0.042	49.086	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	576	LYS	1	0.873	0.919	44.693	0.054	0.054	0.000	0.000	0.000	0.000
202	A	577	GLY	0	0.020	0.034	45.605	0.002	0.002	0.000	0.000	0.000	0.000
203	A	578	GLU	-1	-0.754	-0.871	46.447	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	579	ILE	0	-0.019	-0.024	43.950	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	580	LEU	0	-0.001	0.010	44.735	0.002	0.002	0.000	0.000	0.000	0.000
206	A	581	GLY	0	0.049	0.011	47.101	0.003	0.003	0.000	0.000	0.000	0.000
207	A	582	VAL	0	-0.039	-0.004	44.993	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	583	VAL	0	-0.028	-0.009	43.853	0.003	0.003	0.000	0.000	0.000	0.000
209	A	584	VAL	0	0.045	0.032	44.706	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	585	VAL	0	-0.011	-0.030	39.647	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	586	GLU	-1	-0.704	-0.850	40.375	-0.073	-0.073	0.000	0.000	0.000	0.000
212	A	587	SER	0	-0.031	-0.005	41.234	0.003	0.003	0.000	0.000	0.000	0.000
213	A	588	GLY	0	0.012	-0.015	43.136	0.002	0.002	0.000	0.000	0.000	0.000
214	A	589	TRP	0	-0.062	-0.026	44.490	0.003	0.003	0.000	0.000	0.000	0.000
215	A	590	GLY	0	-0.050	-0.010	41.628	0.000	0.000	0.000	0.000	0.000	0.000
216	A	591	SER	0	-0.084	-0.039	42.050	0.002	0.002	0.000	0.000	0.000	0.000
217	A	592	ILE	0	-0.005	-0.006	36.839	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	593	LEU	0	0.026	0.017	40.057	0.004	0.004	0.000	0.000	0.000	0.000
219	A	594	PRO	0	-0.002	-0.020	37.823	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	595	THR	0	0.023	0.025	36.106	0.002	0.002	0.000	0.000	0.000	0.000
221	A	596	VAL	0	-0.019	-0.007	36.926	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	597	ILE	0	-0.013	-0.009	39.292	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	598	LEU	0	0.029	0.015	41.845	0.002	0.002	0.000	0.000	0.000	0.000
224	A	599	ALA	0	0.015	0.004	45.688	0.000	0.000	0.000	0.000	0.000	0.000
225	A	600	ASN	0	-0.054	-0.047	48.104	0.002	0.002	0.000	0.000	0.000	0.000
226	A	601	MET	0	0.035	0.031	50.213	0.001	0.001	0.000	0.000	0.000	0.000
227	A	602	MET	0	-0.009	0.015	50.467	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	603	ASN	0	0.038	0.012	52.945	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	604	GLY	0	0.020	0.028	54.756	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	605	GLY	0	0.046	0.015	52.082	0.001	0.001	0.000	0.000	0.000	0.000
231	A	606	PRO	0	-0.054	-0.054	48.539	0.001	0.001	0.000	0.000	0.000	0.000
232	A	607	ALA	0	-0.046	-0.002	49.332	0.000	0.000	0.000	0.000	0.000	0.000
233	A	608	ALA	0	0.052	0.021	50.370	0.000	0.000	0.000	0.000	0.000	0.000
234	A	609	ARG	1	0.733	0.849	51.571	0.047	0.047	0.000	0.000	0.000	0.000
235	A	610	SER	0	0.016	0.003	52.470	0.001	0.001	0.000	0.000	0.000	0.000
236	A	611	GLY	0	0.006	0.012	54.655	0.001	0.001	0.000	0.000	0.000	0.000
237	A	612	LYN	0	-0.051	-0.051	52.183	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	613	LEU	0	0.017	0.034	47.847	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	614	SER	0	-0.065	-0.062	51.605	0.003	0.003	0.000	0.000	0.000	0.000
240	A	615	ILE	0	-0.032	-0.022	51.392	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	616	GLY	0	0.044	0.012	49.794	0.002	0.002	0.000	0.000	0.000	0.000
242	A	617	ASP	-1	-0.789	-0.882	48.024	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	618	GLN	0	0.025	0.020	43.784	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	619	ILE	0	-0.031	-0.016	41.228	0.001	0.001	0.000	0.000	0.000	0.000
245	A	620	MET	0	0.046	0.024	39.350	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	621	SER	0	-0.016	-0.015	37.206	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	622	ILE	0	0.038	0.018	37.135	0.005	0.005	0.000	0.000	0.000	0.000
248	A	623	ASN	0	0.008	0.003	36.504	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	624	GLY	0	-0.009	-0.016	35.197	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	625	THR	0	-0.037	-0.015	30.978	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	626	SER	0	0.012	-0.004	33.038	0.007	0.007	0.000	0.000	0.000	0.000
252	A	627	LEU	0	-0.017	-0.025	33.384	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	628	VAL	0	-0.023	-0.003	34.803	0.000	0.000	0.000	0.000	0.000	0.000
254	A	629	GLY	0	-0.005	0.017	32.426	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	630	LEU	0	-0.039	-0.016	29.960	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	631	PRO	0	0.037	0.026	30.827	0.007	0.007	0.000	0.000	0.000	0.000
257	A	632	LEU	0	0.068	0.019	33.931	0.001	0.001	0.000	0.000	0.000	0.000
258	A	633	ALA	0	0.003	0.001	32.280	0.002	0.002	0.000	0.000	0.000	0.000
259	A	634	THR	0	0.031	0.018	29.884	0.001	0.001	0.000	0.000	0.000	0.000
260	A	635	CYS	0	-0.006	0.006	33.179	0.005	0.005	0.000	0.000	0.000	0.000
261	A	636	GLN	0	0.025	-0.009	36.480	0.002	0.002	0.000	0.000	0.000	0.000
262	A	637	GLY	0	0.000	0.003	35.027	0.003	0.003	0.000	0.000	0.000	0.000
263	A	638	ILE	0	0.020	0.008	33.375	0.002	0.002	0.000	0.000	0.000	0.000
264	A	639	ILE	0	-0.004	0.000	36.563	0.003	0.003	0.000	0.000	0.000	0.000
265	A	640	LYS	1	0.958	0.980	36.048	0.102	0.102	0.000	0.000	0.000	0.000
266	A	641	GLY	0	0.014	0.011	37.126	0.001	0.001	0.000	0.000	0.000	0.000
267	A	642	LEU	0	-0.002	-0.015	38.165	0.002	0.002	0.000	0.000	0.000	0.000
268	A	643	LYS	1	0.903	0.980	40.782	0.075	0.075	0.000	0.000	0.000	0.000
269	A	644	ASN	0	0.063	0.014	41.275	0.006	0.006	0.000	0.000	0.000	0.000
270	A	645	GLN	0	0.001	0.022	37.588	0.003	0.003	0.000	0.000	0.000	0.000
271	A	646	THR	0	-0.052	-0.025	42.214	0.001	0.001	0.000	0.000	0.000	0.000
272	A	647	GLN	0	-0.027	-0.015	44.147	0.001	0.001	0.000	0.000	0.000	0.000
273	A	648	VAL	0	-0.023	-0.018	41.615	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	649	LYS	1	0.852	0.920	39.835	0.062	0.062	0.000	0.000	0.000	0.000
275	A	650	LEU	0	0.002	-0.005	41.253	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	651	ASN	0	-0.024	-0.018	40.326	0.005	0.005	0.000	0.000	0.000	0.000
277	A	652	ILE	0	0.002	0.005	42.859	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	653	VAL	0	0.057	0.029	44.336	0.002	0.002	0.000	0.000	0.000	0.000
279	A	654	SER	0	-0.055	-0.025	46.604	0.004	0.004	0.000	0.000	0.000	0.000
280	A	655	CYS	0	-0.052	-0.030	49.703	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	656	PRO	0	0.037	0.061	51.447	0.000	0.000	0.000	0.000	0.000	0.000
282	A	657	PRO	0	-0.017	-0.018	53.141	0.002	0.002	0.000	0.000	0.000	0.000
283	A	658	VAL	0	0.026	-0.002	53.551	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	659	THR	0	-0.034	-0.004	52.496	0.002	0.002	0.000	0.000	0.000	0.000
285	A	745	GLU	-1	-0.863	-0.925	52.056	-0.046	-0.046	0.000	0.000	0.000	0.000
286	A	746	THR	0	-0.109	-0.049	52.474	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	747	PRO	0	-0.019	-0.009	52.195	0.001	0.001	0.000	0.000	0.000	0.000
288	A	748	LEU	0	0.052	0.011	46.094	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	749	TYR	0	0.018	-0.007	48.079	0.001	0.001	0.000	0.000	0.000	0.000
290	A	750	ILE	0	-0.030	-0.016	42.002	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:363:GLY)