FMO DATABASE

FMODB ID: 5355Z

Calculation Name: 3EB8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EB8

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BU69

Base Structure: X-ray

Registration Date: 2023-03-14

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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5079862.638241
FMO2-HF: Nuclear repulsion	4947844.730103
FMO2-HF: Total energy	-132017.908137
FMO2-MP2: Total energy	-132401.906149

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:53:ALA)

Summations of interaction energy for fragment #1(A:53: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.
-8.728	-5.588	7.814	-5.05	-5.906	-0.014

Interaction energy analysis for fragmet #1(A:53:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.012

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	55	LYS	1	0.878	0.921	2.789	-6.158	-3.115	0.288	-1.442	-1.890	0.008
4	A	56	HIS	0	0.041	0.033	2.344	-4.314	-4.315	7.527	-3.600	-3.927	-0.022
5	A	57	SER	0	0.002	-0.009	5.161	0.230	0.328	-0.001	-0.008	-0.089	0.000
6	A	58	GLU	-1	-0.882	-0.930	6.963	1.175	1.175	0.000	0.000	0.000	0.000
7	A	59	LYS	1	0.844	0.904	7.753	0.118	0.118	0.000	0.000	0.000	0.000
8	A	60	LYS	1	0.957	0.992	9.127	0.424	0.424	0.000	0.000	0.000	0.000
9	A	61	LEU	0	0.023	0.006	10.950	0.050	0.050	0.000	0.000	0.000	0.000
10	A	62	MET	0	0.029	0.015	12.588	0.002	0.002	0.000	0.000	0.000	0.000
11	A	63	ASP	-1	-0.790	-0.891	13.411	-0.130	-0.130	0.000	0.000	0.000	0.000
12	A	64	SER	0	-0.113	-0.079	15.217	0.004	0.004	0.000	0.000	0.000	0.000
13	A	65	PHE	0	-0.022	0.012	16.595	0.009	0.009	0.000	0.000	0.000	0.000
14	A	66	SER	0	0.008	0.010	19.639	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	67	PRO	0	0.040	0.016	23.029	0.005	0.005	0.000	0.000	0.000	0.000
16	A	68	SER	0	-0.071	-0.053	26.181	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	69	LEU	0	-0.004	-0.006	28.673	0.005	0.005	0.000	0.000	0.000	0.000
18	A	70	SER	0	-0.002	-0.009	30.239	0.001	0.001	0.000	0.000	0.000	0.000
19	A	71	GLN	0	0.000	-0.003	32.976	0.005	0.005	0.000	0.000	0.000	0.000
20	A	72	ASP	-1	-0.947	-0.958	33.896	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	73	LYS	1	0.823	0.926	30.821	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	74	MET	0	-0.008	-0.013	29.636	0.001	0.001	0.000	0.000	0.000	0.000
23	A	75	ASP	-1	-0.870	-0.938	32.424	0.008	0.008	0.000	0.000	0.000	0.000
24	A	76	GLY	0	-0.005	-0.016	32.593	0.003	0.003	0.000	0.000	0.000	0.000
25	A	77	GLU	-1	-0.758	-0.846	27.682	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	78	PHE	0	-0.007	-0.010	23.715	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	79	ALA	0	0.008	0.001	22.905	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	80	HIS	0	-0.022	-0.020	23.651	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	81	ALA	0	0.016	0.019	18.914	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	82	ASN	0	0.005	0.014	21.046	0.013	0.013	0.000	0.000	0.000	0.000
31	A	83	ILE	0	-0.009	-0.011	15.841	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	84	ASP	-1	-0.908	-0.945	17.738	-0.203	-0.203	0.000	0.000	0.000	0.000
33	A	85	GLY	0	-0.011	-0.002	20.753	0.001	0.001	0.000	0.000	0.000	0.000
34	A	86	ILE	0	-0.021	-0.005	18.864	0.016	0.016	0.000	0.000	0.000	0.000
35	A	87	SER	0	-0.014	-0.022	22.008	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	88	ILE	0	-0.032	-0.007	18.315	0.010	0.010	0.000	0.000	0.000	0.000
37	A	89	ARG	1	0.840	0.914	22.062	0.021	0.021	0.000	0.000	0.000	0.000
38	A	90	LEU	0	0.019	0.014	20.490	0.011	0.011	0.000	0.000	0.000	0.000
39	A	91	CYS	0	0.007	0.019	24.810	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	92	LEU	0	-0.005	0.015	28.074	0.009	0.009	0.000	0.000	0.000	0.000
41	A	93	ASN	0	-0.010	-0.021	30.227	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	94	LYS	1	0.950	0.968	33.502	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	95	GLY	0	0.021	0.013	31.969	0.003	0.003	0.000	0.000	0.000	0.000
44	A	96	ILE	0	-0.027	0.000	29.620	0.007	0.007	0.000	0.000	0.000	0.000
45	A	97	CYS	0	-0.021	0.005	25.008	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	98	SER	0	0.016	0.003	26.441	0.009	0.009	0.000	0.000	0.000	0.000
47	A	99	VAL	0	-0.027	-0.010	20.674	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	100	PHE	0	0.023	-0.004	24.122	0.002	0.002	0.000	0.000	0.000	0.000
49	A	101	TYR	0	-0.007	-0.007	18.811	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	102	LEU	0	-0.005	-0.023	23.446	0.003	0.003	0.000	0.000	0.000	0.000
51	A	103	ASP	-1	-0.876	-0.945	23.004	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	104	GLY	0	0.054	0.024	24.777	0.004	0.004	0.000	0.000	0.000	0.000
53	A	105	ASP	-1	-0.961	-0.992	28.029	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	106	LYS	1	0.807	0.922	24.002	0.022	0.022	0.000	0.000	0.000	0.000
55	A	107	ILE	0	-0.007	-0.001	27.443	0.005	0.005	0.000	0.000	0.000	0.000
56	A	108	GLN	0	0.012	0.028	22.578	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	109	SER	0	0.010	-0.005	25.769	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	110	THR	0	-0.037	-0.022	22.516	0.007	0.007	0.000	0.000	0.000	0.000
59	A	111	GLN	0	0.016	0.023	25.362	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	112	LEU	0	-0.012	0.000	21.608	0.008	0.008	0.000	0.000	0.000	0.000
61	A	113	SER	0	-0.040	-0.057	24.103	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	114	SER	0	0.044	-0.004	25.060	0.008	0.008	0.000	0.000	0.000	0.000
63	A	115	LYS	1	0.992	1.004	20.495	-0.235	-0.235	0.000	0.000	0.000	0.000
64	A	116	GLU	-1	-0.814	-0.875	20.281	0.175	0.175	0.000	0.000	0.000	0.000
65	A	117	TYR	0	0.036	0.021	20.372	0.007	0.007	0.000	0.000	0.000	0.000
66	A	118	ASN	0	-0.002	-0.025	21.950	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	119	ASN	0	-0.046	-0.015	15.268	0.006	0.006	0.000	0.000	0.000	0.000
68	A	120	LEU	0	0.068	0.040	17.216	0.013	0.013	0.000	0.000	0.000	0.000
69	A	121	LEU	0	-0.008	-0.009	18.194	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	122	SER	0	-0.088	-0.043	17.006	0.001	0.001	0.000	0.000	0.000	0.000
71	A	123	SER	0	-0.036	-0.021	13.600	0.007	0.007	0.000	0.000	0.000	0.000
72	A	124	LEU	0	-0.046	-0.013	14.875	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	125	PRO	0	-0.002	0.016	16.898	0.005	0.005	0.000	0.000	0.000	0.000
74	A	126	PRO	0	0.019	0.007	17.777	0.007	0.007	0.000	0.000	0.000	0.000
75	A	127	LYS	1	0.824	0.911	19.643	0.053	0.053	0.000	0.000	0.000	0.000
76	A	128	GLN	0	0.038	0.041	23.359	0.006	0.006	0.000	0.000	0.000	0.000
77	A	129	PHE	0	0.058	0.016	21.282	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	130	ASN	0	0.007	0.011	26.923	0.002	0.002	0.000	0.000	0.000	0.000
79	A	131	LEU	0	-0.008	-0.014	24.990	0.002	0.002	0.000	0.000	0.000	0.000
80	A	132	GLY	0	-0.013	0.006	29.129	0.003	0.003	0.000	0.000	0.000	0.000
81	A	133	LYS	1	0.887	0.930	29.233	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	134	VAL	0	0.006	0.018	29.928	0.002	0.002	0.000	0.000	0.000	0.000
83	A	135	HIS	0	0.029	0.015	25.823	0.008	0.008	0.000	0.000	0.000	0.000
84	A	136	THR	0	0.040	0.009	26.188	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	137	ILE	0	-0.017	-0.006	20.007	0.013	0.013	0.000	0.000	0.000	0.000
86	A	138	THR	0	-0.009	-0.011	21.196	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	139	ALA	0	0.013	0.021	19.671	0.021	0.021	0.000	0.000	0.000	0.000
88	A	140	PRO	0	-0.003	-0.009	16.004	0.000	0.000	0.000	0.000	0.000	0.000
89	A	141	VAL	0	0.006	-0.001	18.902	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	142	SER	0	-0.011	0.018	22.173	0.001	0.001	0.000	0.000	0.000	0.000
91	A	143	GLY	0	0.000	-0.008	25.451	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	144	ASN	0	-0.021	-0.004	28.275	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	145	PHE	0	0.052	0.012	31.710	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	146	LYS	1	0.940	0.968	34.382	-0.061	-0.061	0.000	0.000	0.000	0.000
95	A	147	THR	0	-0.041	-0.018	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	148	HIS	0	0.048	0.009	34.062	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	149	LYS	1	0.984	1.000	29.420	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	150	PRO	0	0.078	0.042	27.289	0.004	0.004	0.000	0.000	0.000	0.000
99	A	151	ALA	0	-0.012	0.003	24.531	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	152	PRO	0	0.054	0.007	21.900	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	153	GLU	-1	-0.817	-0.912	18.864	0.118	0.118	0.000	0.000	0.000	0.000
102	A	154	VAL	0	-0.024	0.009	20.408	0.006	0.006	0.000	0.000	0.000	0.000
103	A	155	ILE	0	0.014	0.004	22.918	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	156	GLU	-1	-0.882	-0.936	16.983	0.026	0.026	0.000	0.000	0.000	0.000
105	A	157	THR	0	-0.037	-0.046	18.558	0.004	0.004	0.000	0.000	0.000	0.000
106	A	158	ALA	0	-0.023	-0.025	19.563	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	159	ILE	0	-0.033	-0.012	20.253	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	160	ASN	0	-0.109	-0.062	16.822	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	161	CYS	0	-0.015	0.014	18.334	0.003	0.003	0.000	0.000	0.000	0.000
110	A	162	CYS	0	-0.080	-0.014	20.406	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	163	THR	0	0.031	-0.005	22.235	0.008	0.008	0.000	0.000	0.000	0.000
112	A	164	SER	0	0.006	-0.010	25.973	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	165	ILE	0	-0.064	-0.047	28.870	0.000	0.000	0.000	0.000	0.000	0.000
114	A	166	ILE	0	-0.058	-0.022	31.687	0.003	0.003	0.000	0.000	0.000	0.000
115	A	167	PRO	0	0.003	-0.004	35.186	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	168	ASN	0	0.025	0.031	37.545	0.003	0.003	0.000	0.000	0.000	0.000
117	A	169	ASP	-1	-0.873	-0.937	40.126	0.005	0.005	0.000	0.000	0.000	0.000
118	A	170	ASP	-1	-0.862	-0.900	43.065	0.009	0.009	0.000	0.000	0.000	0.000
119	A	171	TYR	0	-0.071	-0.046	42.649	0.001	0.001	0.000	0.000	0.000	0.000
120	A	172	PHE	0	-0.080	-0.038	44.347	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	173	HIS	0	0.037	0.013	46.128	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	174	VAL	0	0.035	0.011	46.567	0.001	0.001	0.000	0.000	0.000	0.000
123	A	175	LYS	1	0.913	0.966	48.177	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	176	ASP	-1	-0.867	-0.938	50.081	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	177	THR	0	-0.055	-0.031	49.655	0.000	0.000	0.000	0.000	0.000	0.000
126	A	178	ASP	-1	-0.878	-0.942	45.814	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	179	PHE	0	0.015	-0.015	40.146	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	180	ASN	0	0.010	0.018	45.319	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	181	SER	0	-0.081	-0.057	44.304	0.000	0.000	0.000	0.000	0.000	0.000
130	A	182	VAL	0	0.014	0.014	41.257	0.000	0.000	0.000	0.000	0.000	0.000
131	A	183	TRP	0	0.026	0.008	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	184	HIS	0	0.009	-0.008	43.869	0.000	0.000	0.000	0.000	0.000	0.000
133	A	185	ASP	-1	-0.766	-0.845	40.656	0.001	0.001	0.000	0.000	0.000	0.000
134	A	186	ILE	0	0.030	0.028	37.308	0.000	0.000	0.000	0.000	0.000	0.000
135	A	187	TYR	0	-0.049	-0.025	39.392	0.000	0.000	0.000	0.000	0.000	0.000
136	A	188	ARG	1	0.854	0.903	40.943	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	189	ASP	-1	-0.804	-0.891	34.699	0.000	0.000	0.000	0.000	0.000	0.000
138	A	190	ILE	0	0.039	0.004	34.968	0.000	0.000	0.000	0.000	0.000	0.000
139	A	191	ARG	1	0.870	0.952	37.243	0.004	0.004	0.000	0.000	0.000	0.000
140	A	192	ALA	0	-0.013	-0.006	37.712	0.000	0.000	0.000	0.000	0.000	0.000
141	A	193	SER	0	-0.026	-0.040	32.979	0.001	0.001	0.000	0.000	0.000	0.000
142	A	194	ASP	-1	-0.936	-0.949	32.616	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	195	SER	0	-0.064	-0.032	32.790	0.002	0.002	0.000	0.000	0.000	0.000
144	A	196	ASN	0	-0.064	-0.029	31.815	0.008	0.008	0.000	0.000	0.000	0.000
145	A	197	SER	0	-0.037	-0.015	26.593	0.003	0.003	0.000	0.000	0.000	0.000
146	A	198	THR	0	-0.040	-0.031	27.302	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	199	LYS	1	0.816	0.908	22.750	0.025	0.025	0.000	0.000	0.000	0.000
148	A	200	ILE	0	0.034	0.015	27.389	0.002	0.002	0.000	0.000	0.000	0.000
149	A	201	TYR	0	-0.039	-0.044	22.068	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	202	PHE	0	0.058	0.022	26.549	0.004	0.004	0.000	0.000	0.000	0.000
151	A	203	ASN	0	0.013	-0.016	24.999	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	204	ASN	0	-0.042	-0.019	20.229	0.001	0.001	0.000	0.000	0.000	0.000
153	A	205	ILE	0	0.033	0.031	21.637	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	206	GLU	-1	-0.822	-0.877	23.516	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	207	ILE	0	0.001	-0.006	25.352	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	208	PRO	0	-0.005	0.000	28.986	0.006	0.006	0.000	0.000	0.000	0.000
157	A	209	LEU	0	0.100	0.035	30.077	0.001	0.001	0.000	0.000	0.000	0.000
158	A	210	LYS	1	0.827	0.907	32.416	0.026	0.026	0.000	0.000	0.000	0.000
159	A	211	LEU	0	0.016	0.018	32.589	0.001	0.001	0.000	0.000	0.000	0.000
160	A	212	ILE	0	0.019	0.011	32.710	0.001	0.001	0.000	0.000	0.000	0.000
161	A	213	ALA	0	0.006	0.001	35.758	0.002	0.002	0.000	0.000	0.000	0.000
162	A	214	ASP	-1	-0.807	-0.891	38.323	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	215	LEU	0	-0.008	-0.004	37.353	0.001	0.001	0.000	0.000	0.000	0.000
164	A	216	ILE	0	0.002	-0.011	38.343	0.001	0.001	0.000	0.000	0.000	0.000
165	A	217	ASN	0	-0.007	-0.002	41.344	0.003	0.003	0.000	0.000	0.000	0.000
166	A	218	GLU	-1	-0.971	-0.993	43.576	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	219	LEU	0	-0.066	-0.027	41.407	0.000	0.000	0.000	0.000	0.000	0.000
168	A	220	GLY	0	-0.019	0.000	45.358	0.001	0.001	0.000	0.000	0.000	0.000
169	A	221	ILE	0	-0.067	-0.022	42.692	0.002	0.002	0.000	0.000	0.000	0.000
170	A	222	ASN	0	0.008	-0.013	45.189	0.000	0.000	0.000	0.000	0.000	0.000
171	A	223	GLU	-1	-0.845	-0.900	47.213	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	224	PHE	0	-0.081	-0.051	48.716	0.001	0.001	0.000	0.000	0.000	0.000
173	A	225	ILE	0	-0.006	0.015	47.702	0.000	0.000	0.000	0.000	0.000	0.000
174	A	226	ASP	-1	-0.879	-0.951	51.080	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	227	SER	0	-0.015	-0.013	49.709	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	228	LYS	1	0.944	0.969	49.817	0.005	0.005	0.000	0.000	0.000	0.000
177	A	229	LYS	1	0.925	0.989	50.725	0.011	0.011	0.000	0.000	0.000	0.000
178	A	230	GLU	-1	-0.825	-0.902	48.874	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	231	LEU	0	-0.068	-0.022	44.003	0.000	0.000	0.000	0.000	0.000	0.000
180	A	232	GLN	0	-0.031	-0.018	48.051	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	233	MET	0	-0.002	0.023	42.173	0.000	0.000	0.000	0.000	0.000	0.000
182	A	234	LEU	0	-0.005	0.006	42.729	0.000	0.000	0.000	0.000	0.000	0.000
183	A	235	SER	0	-0.020	-0.037	45.508	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	236	TYR	0	0.056	0.017	41.675	0.000	0.000	0.000	0.000	0.000	0.000
185	A	237	ASN	0	-0.033	-0.035	44.146	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	238	GLN	0	0.068	0.063	45.459	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	239	VAL	0	0.070	0.040	40.291	0.000	0.000	0.000	0.000	0.000	0.000
188	A	240	ASN	0	-0.002	0.008	40.543	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	241	LYS	1	0.928	0.976	41.114	0.026	0.026	0.000	0.000	0.000	0.000
190	A	242	ILE	0	0.000	0.018	38.235	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	243	ILE	0	0.032	0.033	35.311	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	244	ASN	0	-0.028	-0.032	36.214	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	245	SER	0	-0.082	-0.046	37.896	0.001	0.001	0.000	0.000	0.000	0.000
194	A	246	ASN	0	-0.100	-0.071	34.163	0.002	0.002	0.000	0.000	0.000	0.000
195	A	247	PHE	0	-0.019	0.012	28.953	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	248	PRO	0	-0.001	0.000	32.860	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	249	GLN	0	0.006	0.004	28.363	0.003	0.003	0.000	0.000	0.000	0.000
198	A	250	GLN	0	0.027	0.010	31.988	0.000	0.000	0.000	0.000	0.000	0.000
199	A	251	ASP	-1	-0.881	-0.930	27.532	-0.096	-0.096	0.000	0.000	0.000	0.000
200	A	252	LEU	0	0.022	0.009	27.951	0.003	0.003	0.000	0.000	0.000	0.000
201	A	253	CYS	0	0.027	0.023	24.995	0.002	0.002	0.000	0.000	0.000	0.000
202	A	254	PHE	0	0.122	0.054	25.720	0.003	0.003	0.000	0.000	0.000	0.000
203	A	255	GLN	0	-0.048	-0.028	29.440	0.010	0.010	0.000	0.000	0.000	0.000
204	A	256	THR	0	-0.072	-0.058	28.265	0.001	0.001	0.000	0.000	0.000	0.000
205	A	257	GLU	-1	-0.867	-0.945	26.674	-0.087	-0.087	0.000	0.000	0.000	0.000
206	A	258	LYS	1	0.874	0.957	30.131	0.062	0.062	0.000	0.000	0.000	0.000
207	A	259	LEU	0	-0.025	0.007	33.575	0.005	0.005	0.000	0.000	0.000	0.000
208	A	260	LEU	0	-0.003	-0.003	29.051	0.004	0.004	0.000	0.000	0.000	0.000
209	A	261	PHE	0	0.004	-0.025	28.537	0.004	0.004	0.000	0.000	0.000	0.000
210	A	262	THR	0	-0.018	-0.023	34.208	0.005	0.005	0.000	0.000	0.000	0.000
211	A	263	SER	0	-0.034	0.011	36.222	0.003	0.003	0.000	0.000	0.000	0.000
212	A	264	LEU	0	0.012	0.006	32.039	0.003	0.003	0.000	0.000	0.000	0.000
213	A	265	PHE	0	0.021	-0.002	33.961	0.000	0.000	0.000	0.000	0.000	0.000
214	A	266	GLN	0	-0.038	-0.036	38.794	0.004	0.004	0.000	0.000	0.000	0.000
215	A	267	ASP	-1	-0.775	-0.854	38.704	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	268	PRO	0	0.067	0.010	40.270	0.000	0.000	0.000	0.000	0.000	0.000
217	A	269	ALA	0	0.038	0.049	39.689	0.002	0.002	0.000	0.000	0.000	0.000
218	A	270	PHE	0	0.010	0.003	32.514	0.001	0.001	0.000	0.000	0.000	0.000
219	A	271	ILE	0	-0.006	-0.004	37.221	0.001	0.001	0.000	0.000	0.000	0.000
220	A	272	SER	0	0.002	-0.006	39.414	0.003	0.003	0.000	0.000	0.000	0.000
221	A	273	ALA	0	-0.004	-0.002	35.127	0.002	0.002	0.000	0.000	0.000	0.000
222	A	274	LEU	0	0.002	-0.004	33.477	0.002	0.002	0.000	0.000	0.000	0.000
223	A	275	THR	0	-0.051	-0.054	35.736	0.003	0.003	0.000	0.000	0.000	0.000
224	A	276	SER	0	0.025	0.005	37.531	0.002	0.002	0.000	0.000	0.000	0.000
225	A	277	ALA	0	-0.024	0.001	33.467	0.003	0.003	0.000	0.000	0.000	0.000
226	A	278	PHE	0	0.039	0.014	33.742	0.002	0.002	0.000	0.000	0.000	0.000
227	A	279	TRP	0	-0.058	-0.001	37.167	0.002	0.002	0.000	0.000	0.000	0.000
228	A	280	GLN	0	-0.044	-0.042	38.935	0.002	0.002	0.000	0.000	0.000	0.000
229	A	281	SER	0	-0.027	-0.020	39.855	0.002	0.002	0.000	0.000	0.000	0.000
230	A	282	LEU	0	-0.039	-0.002	35.373	0.000	0.000	0.000	0.000	0.000	0.000
231	A	283	HIS	0	0.058	0.033	35.894	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	284	ILE	0	-0.037	-0.014	37.752	0.002	0.002	0.000	0.000	0.000	0.000
233	A	285	THR	0	0.023	0.002	38.744	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	286	SER	0	0.009	-0.007	40.503	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	287	SER	0	0.026	-0.011	42.791	0.001	0.001	0.000	0.000	0.000	0.000
236	A	288	SER	0	-0.035	-0.014	40.311	0.003	0.003	0.000	0.000	0.000	0.000
237	A	289	VAL	0	-0.020	-0.009	37.185	0.003	0.003	0.000	0.000	0.000	0.000
238	A	290	GLU	-1	-0.906	-0.967	39.449	0.014	0.014	0.000	0.000	0.000	0.000
239	A	291	HIS	0	-0.038	-0.008	40.962	0.001	0.001	0.000	0.000	0.000	0.000
240	A	292	ILE	0	-0.028	-0.028	35.172	0.003	0.003	0.000	0.000	0.000	0.000
241	A	293	TYR	0	0.030	0.004	36.950	0.003	0.003	0.000	0.000	0.000	0.000
242	A	294	ALA	0	0.025	0.009	38.512	0.002	0.002	0.000	0.000	0.000	0.000
243	A	295	GLN	0	-0.006	0.006	38.680	0.001	0.001	0.000	0.000	0.000	0.000
244	A	296	ILE	0	0.002	0.015	33.374	0.003	0.003	0.000	0.000	0.000	0.000
245	A	297	MET	0	-0.037	-0.022	36.918	0.002	0.002	0.000	0.000	0.000	0.000
246	A	298	SER	0	-0.030	-0.018	39.181	0.000	0.000	0.000	0.000	0.000	0.000
247	A	299	GLU	-1	-0.849	-0.910	34.130	0.062	0.062	0.000	0.000	0.000	0.000
248	A	300	ASN	0	-0.016	0.005	36.436	0.005	0.005	0.000	0.000	0.000	0.000
249	A	301	ILE	0	-0.029	-0.023	37.418	0.001	0.001	0.000	0.000	0.000	0.000
250	A	302	GLU	-1	-0.890	-0.954	40.504	0.038	0.038	0.000	0.000	0.000	0.000
251	A	303	ASN	0	-0.029	-0.024	35.147	0.002	0.002	0.000	0.000	0.000	0.000
252	A	304	ARG	1	0.872	0.938	38.292	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	305	LEU	0	-0.041	-0.021	39.481	0.000	0.000	0.000	0.000	0.000	0.000
254	A	306	ASN	0	-0.049	-0.021	39.250	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	307	PHE	0	-0.062	-0.025	36.693	0.002	0.002	0.000	0.000	0.000	0.000
256	A	308	MET	0	-0.102	-0.030	34.886	0.002	0.002	0.000	0.000	0.000	0.000
257	A	309	PRO	0	0.010	0.018	39.737	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	310	GLU	-1	-0.881	-0.950	40.875	0.042	0.042	0.000	0.000	0.000	0.000
259	A	311	GLN	0	-0.066	-0.014	37.231	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	312	ARG	1	0.930	0.965	37.430	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	313	VAL	0	-0.028	-0.025	35.153	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	314	ILE	0	-0.021	-0.007	32.214	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	315	ASN	0	0.017	0.014	35.734	0.001	0.001	0.000	0.000	0.000	0.000
264	A	316	ASN	0	0.050	0.016	33.317	0.004	0.004	0.000	0.000	0.000	0.000
265	A	317	CYS	0	-0.039	-0.001	29.484	0.002	0.002	0.000	0.000	0.000	0.000
266	A	318	GLY	0	0.062	0.045	30.335	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	319	HIS	0	-0.052	-0.037	30.816	0.004	0.004	0.000	0.000	0.000	0.000
268	A	320	ILE	0	-0.009	-0.002	24.174	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	321	ILE	0	0.004	0.005	27.594	0.000	0.000	0.000	0.000	0.000	0.000
270	A	322	LYS	1	0.887	0.949	20.302	0.060	0.060	0.000	0.000	0.000	0.000
271	A	323	ILE	0	0.005	0.004	27.055	0.003	0.003	0.000	0.000	0.000	0.000
272	A	324	ASN	0	-0.008	0.004	25.508	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	325	ALA	0	-0.009	0.009	28.985	0.006	0.006	0.000	0.000	0.000	0.000
274	A	326	VAL	0	-0.033	-0.012	30.456	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	340	ARG	1	0.810	0.879	35.060	0.049	0.049	0.000	0.000	0.000	0.000
276	A	341	ALA	0	0.018	0.016	36.700	0.002	0.002	0.000	0.000	0.000	0.000
277	A	342	TYR	0	-0.038	-0.045	32.949	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	343	GLU	-1	-0.873	-0.929	28.412	-0.052	-0.052	0.000	0.000	0.000	0.000
279	A	344	VAL	0	-0.035	-0.023	30.610	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	345	SER	0	-0.048	-0.034	27.062	0.003	0.003	0.000	0.000	0.000	0.000
281	A	346	SER	0	-0.016	-0.039	28.984	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	347	SER	0	0.014	0.006	27.357	0.005	0.005	0.000	0.000	0.000	0.000
283	A	348	ILE	0	0.021	0.014	29.535	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	349	LEU	0	0.003	-0.008	26.036	0.005	0.005	0.000	0.000	0.000	0.000
285	A	350	PRO	0	0.005	0.006	30.216	0.002	0.002	0.000	0.000	0.000	0.000
286	A	351	SER	0	-0.031	-0.045	31.604	0.005	0.005	0.000	0.000	0.000	0.000
287	A	352	HIS	0	-0.068	-0.066	31.292	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	353	ILE	0	-0.032	-0.012	31.802	0.006	0.006	0.000	0.000	0.000	0.000
289	A	354	THR	0	0.047	0.012	29.298	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	355	CYS	0	-0.007	-0.024	31.237	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	356	ASN	0	-0.042	-0.022	26.988	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	357	GLY	0	0.007	0.003	30.295	0.003	0.003	0.000	0.000	0.000	0.000
293	A	358	VAL	0	-0.036	-0.018	30.605	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	359	GLY	0	0.029	0.008	27.930	0.006	0.006	0.000	0.000	0.000	0.000
295	A	360	ILE	0	-0.049	-0.016	25.915	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	361	ASN	0	0.025	0.014	28.488	0.007	0.007	0.000	0.000	0.000	0.000
297	A	362	LYS	1	0.857	0.949	23.558	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	363	ILE	0	-0.018	-0.002	28.599	0.001	0.001	0.000	0.000	0.000	0.000
299	A	364	GLU	-1	-0.849	-0.907	26.027	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	365	THR	0	-0.016	-0.021	30.126	0.002	0.002	0.000	0.000	0.000	0.000
301	A	366	SER	0	-0.021	-0.017	29.830	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	367	TYR	0	0.060	0.023	31.891	0.003	0.003	0.000	0.000	0.000	0.000
303	A	368	LEU	0	0.016	0.013	33.699	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	369	VAL	0	-0.008	0.004	35.778	0.003	0.003	0.000	0.000	0.000	0.000
305	A	370	HIS	0	0.032	0.011	37.939	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	371	ALA	0	0.059	0.008	40.409	0.001	0.001	0.000	0.000	0.000	0.000
307	A	372	GLY	0	-0.018	0.001	41.371	0.000	0.000	0.000	0.000	0.000	0.000
308	A	373	THR	0	-0.081	-0.038	41.966	0.002	0.002	0.000	0.000	0.000	0.000
309	A	374	LEU	0	0.015	0.011	44.013	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	375	PRO	0	0.040	0.023	43.343	0.001	0.001	0.000	0.000	0.000	0.000
311	A	376	SER	0	0.033	-0.030	44.947	0.001	0.001	0.000	0.000	0.000	0.000
312	A	377	SER	0	0.026	0.003	46.343	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	378	GLU	-1	-0.879	-0.932	47.651	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	379	GLY	0	0.029	0.024	46.841	0.000	0.000	0.000	0.000	0.000	0.000
315	A	380	LEU	0	0.000	-0.007	41.401	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	381	ARG	1	0.777	0.895	43.764	0.007	0.007	0.000	0.000	0.000	0.000
317	A	382	ASN	0	-0.075	-0.045	45.826	0.001	0.001	0.000	0.000	0.000	0.000
318	A	383	ALA	0	-0.053	-0.016	42.330	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	384	ILE	0	-0.029	-0.009	38.641	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	385	PRO	0	0.089	0.054	41.506	0.002	0.002	0.000	0.000	0.000	0.000
321	A	386	PRO	0	0.015	-0.005	41.363	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	387	GLU	-1	-0.870	-0.915	40.355	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	388	SER	0	-0.084	-0.041	39.142	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	389	ARG	1	0.791	0.891	36.367	0.003	0.003	0.000	0.000	0.000	0.000
325	A	390	GLN	0	-0.004	-0.006	30.486	0.003	0.003	0.000	0.000	0.000	0.000
326	A	391	VAL	0	0.026	0.015	33.093	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	392	SER	0	-0.046	0.001	29.115	0.001	0.001	0.000	0.000	0.000	0.000
328	A	393	PHE	0	0.026	-0.002	30.322	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	394	ALA	0	0.015	0.004	25.681	0.003	0.003	0.000	0.000	0.000	0.000
330	A	395	ILE	0	0.031	0.031	27.662	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	396	ILE	0	-0.011	0.011	22.726	0.010	0.010	0.000	0.000	0.000	0.000
332	A	397	SER	0	0.021	0.008	24.841	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	398	PRO	0	-0.028	0.002	24.213	0.015	0.015	0.000	0.000	0.000	0.000
334	A	399	ASP	-1	-0.895	-0.939	22.174	0.170	0.170	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:53:ALA)