FMO DATABASE

FMODB ID: ZYJ5N

Calculation Name: 1ZXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZXO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A1P1

Base Structure: X-ray

Registration Date: 2023-06-20

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3349714.34846
FMO2-HF: Nuclear repulsion	3247823.167108
FMO2-HF: Total energy	-101891.181353
FMO2-MP2: Total energy	-102187.999675

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-15.287	-3.367	10.561	-7.129	-15.352	-0.034

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.021

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	6	ASP	-1	-0.853	-0.920	3.784	-1.993	0.323	-0.034	-1.024	-1.258	0.000
4	A	7	SER	0	-0.041	-0.030	5.403	0.211	0.211	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.086	0.032	9.090	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.096	-0.052	12.523	0.008	0.008	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.043	0.009	15.151	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.908	0.958	12.181	0.498	0.498	0.000	0.000	0.000	0.000
9	A	12	THR	0	0.039	0.054	8.241	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.951	-0.987	7.149	-1.212	-1.212	0.000	0.000	0.000	0.000
11	A	14	TRP	0	0.057	0.030	4.852	-0.465	-0.465	0.000	0.000	0.000	0.000
12	A	15	CYS	0	-0.022	-0.042	3.903	0.769	1.091	-0.001	-0.047	-0.274	0.000
13	A	16	VAL	0	0.017	0.035	2.980	-4.227	-2.612	0.166	-0.894	-0.887	-0.008
14	A	17	VAL	0	0.032	0.010	2.733	-0.952	0.257	0.335	-0.254	-1.290	0.000
15	A	18	LEU	0	-0.011	-0.011	4.809	0.467	0.550	-0.001	-0.004	-0.077	0.000
16	A	19	ASN	0	0.029	-0.021	8.007	0.123	0.123	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.016	0.030	7.998	0.065	0.065	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.003	0.001	7.184	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.020	0.000	6.916	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	23	ILE	0	0.029	0.037	7.713	0.234	0.234	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.949	0.949	8.766	0.401	0.401	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.955	0.997	8.059	0.850	0.850	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.010	0.004	8.505	0.175	0.175	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.029	-0.032	10.571	-0.170	-0.170	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.002	0.034	10.742	0.033	0.033	0.000	0.000	0.000	0.000
26	A	29	LYS	1	1.014	0.982	12.851	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.066	-0.032	13.105	0.043	0.043	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.030	0.024	10.220	0.025	0.025	0.000	0.000	0.000	0.000
29	A	32	ASN	0	0.015	-0.003	13.505	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.113	0.073	14.215	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	34	PHE	0	-0.096	-0.038	17.194	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.026	-0.034	19.222	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.032	-0.018	16.411	0.014	0.014	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.094	0.040	19.583	0.012	0.012	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.795	-0.924	17.728	0.410	0.410	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.773	-0.885	18.514	0.267	0.267	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.967	-0.965	19.394	0.161	0.161	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.156	-0.098	13.835	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.015	0.009	15.482	0.066	0.066	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.050	-0.019	17.258	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.878	0.943	15.231	-0.208	-0.208	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.039	-0.030	10.313	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.065	-0.004	13.713	0.031	0.031	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.075	-0.025	15.015	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	61	VAL	0	0.045	0.019	4.329	-0.122	0.081	0.000	-0.054	-0.150	0.000
46	A	62	TYR	0	0.012	-0.006	2.573	-3.709	-2.123	0.532	-0.553	-1.566	0.001
47	A	63	PHE	0	0.007	0.011	2.436	-0.611	0.875	2.128	-1.810	-1.804	-0.020
48	A	64	TYR	0	0.013	-0.004	3.219	-0.764	-0.157	0.044	-0.087	-0.564	0.001
49	A	65	GLY	0	0.051	0.000	6.658	-0.206	-0.206	0.000	0.000	0.000	0.000
50	A	66	ALA	0	0.022	-0.009	9.817	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	67	GLY	0	-0.044	-0.015	13.128	0.041	0.041	0.000	0.000	0.000	0.000
52	A	68	CYS	0	-0.041	-0.014	11.038	0.040	0.040	0.000	0.000	0.000	0.000
53	A	69	THR	0	0.060	0.017	13.536	0.033	0.033	0.000	0.000	0.000	0.000
54	A	70	PRO	0	0.031	0.001	15.472	0.041	0.041	0.000	0.000	0.000	0.000
55	A	71	GLU	-1	-0.935	-0.956	16.374	0.176	0.176	0.000	0.000	0.000	0.000
56	A	72	LYS	1	0.926	0.956	17.042	-0.196	-0.196	0.000	0.000	0.000	0.000
57	A	73	ALA	0	0.030	0.026	13.241	0.035	0.035	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.086	-0.062	13.508	0.102	0.102	0.000	0.000	0.000	0.000
59	A	75	VAL	0	0.040	0.027	15.818	0.008	0.008	0.000	0.000	0.000	0.000
60	A	76	LEU	0	0.037	0.019	9.799	0.009	0.009	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.891	0.932	10.777	-0.534	-0.534	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.945	1.006	12.273	-0.342	-0.342	0.000	0.000	0.000	0.000
63	A	79	ALA	0	0.096	0.048	14.219	0.015	0.015	0.000	0.000	0.000	0.000
64	A	80	ILE	0	-0.075	-0.045	7.085	0.102	0.102	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.051	-0.022	11.598	0.127	0.127	0.000	0.000	0.000	0.000
66	A	82	ASP	-1	-0.887	-0.938	13.566	0.474	0.474	0.000	0.000	0.000	0.000
67	A	83	SER	0	-0.035	-0.012	13.605	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	84	LEU	0	-0.049	-0.031	8.188	0.031	0.031	0.000	0.000	0.000	0.000
69	A	85	PRO	0	0.009	0.016	12.207	0.030	0.030	0.000	0.000	0.000	0.000
70	A	86	VAL	0	-0.015	-0.020	8.107	0.150	0.150	0.000	0.000	0.000	0.000
71	A	87	ILE	0	-0.002	0.009	11.279	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	88	GLY	0	0.010	0.020	10.396	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	89	ASN	0	-0.020	-0.022	9.927	-0.093	-0.093	0.000	0.000	0.000	0.000
74	A	90	ILE	0	0.042	0.019	8.736	0.282	0.282	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.856	0.934	7.062	-0.992	-0.992	0.000	0.000	0.000	0.000
76	A	92	ALA	0	0.025	0.007	7.086	0.401	0.401	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.048	-0.024	8.261	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	94	SER	0	0.022	0.007	9.723	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	95	ASP	-1	-0.782	-0.897	9.270	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	96	MET	0	0.007	0.004	10.564	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	97	LEU	0	-0.040	-0.021	9.238	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	98	ALA	0	0.079	0.037	6.190	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.000	0.006	7.757	-0.138	-0.138	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.025	-0.021	10.682	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	101	HIS	0	0.012	0.034	7.619	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.009	0.028	8.365	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.104	-0.071	8.817	0.010	0.010	0.000	0.000	0.000	0.000
88	A	104	CYS	0	-0.037	0.009	12.260	0.040	0.040	0.000	0.000	0.000	0.000
89	A	105	GLY	0	0.028	0.023	10.485	0.026	0.026	0.000	0.000	0.000	0.000
90	A	106	GLN	0	-0.027	-0.027	11.423	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	107	LYS	1	0.901	0.953	13.754	0.182	0.182	0.000	0.000	0.000	0.000
92	A	108	ALA	0	0.055	0.039	16.518	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	109	GLY	0	-0.006	-0.019	17.781	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	110	ILE	0	0.000	0.008	18.655	0.015	0.015	0.000	0.000	0.000	0.000
95	A	111	ALA	0	0.019	0.031	14.320	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	112	CYS	0	-0.014	-0.001	16.310	0.041	0.041	0.000	0.000	0.000	0.000
97	A	113	ILE	0	-0.043	-0.011	12.364	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	114	LEU	0	0.012	-0.007	16.207	0.029	0.029	0.000	0.000	0.000	0.000
99	A	115	GLY	0	0.021	0.017	16.639	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	116	THR	0	-0.032	-0.024	17.437	0.004	0.004	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.047	-0.005	18.956	0.019	0.019	0.000	0.000	0.000	0.000
102	A	118	SER	0	-0.102	-0.027	18.742	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	119	ASN	0	0.087	0.028	16.768	0.021	0.021	0.000	0.000	0.000	0.000
104	A	120	SER	0	0.006	-0.008	18.933	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	121	CYS	0	-0.045	-0.016	16.044	0.017	0.017	0.000	0.000	0.000	0.000
106	A	122	PHE	0	-0.003	0.006	18.874	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	123	TYR	0	-0.010	-0.002	12.214	0.037	0.037	0.000	0.000	0.000	0.000
108	A	124	ASN	0	0.073	0.013	16.846	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	125	GLY	0	0.035	0.002	15.851	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.832	0.938	14.509	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.875	-0.951	13.735	0.059	0.059	0.000	0.000	0.000	0.000
112	A	128	ILE	0	0.009	0.000	13.257	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	129	VAL	0	-0.025	0.009	16.596	0.021	0.021	0.000	0.000	0.000	0.000
114	A	130	SER	0	0.010	-0.002	20.348	0.009	0.009	0.000	0.000	0.000	0.000
115	A	131	ASN	0	0.013	-0.022	18.773	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	132	ILE	0	0.001	0.032	20.848	0.012	0.012	0.000	0.000	0.000	0.000
117	A	133	SER	0	-0.037	-0.032	21.900	0.006	0.006	0.000	0.000	0.000	0.000
118	A	134	PRO	0	-0.026	0.001	21.334	0.005	0.005	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.018	0.007	23.578	0.006	0.006	0.000	0.000	0.000	0.000
120	A	136	GLY	0	0.077	0.036	24.277	0.010	0.010	0.000	0.000	0.000	0.000
121	A	137	PHE	0	-0.019	-0.024	25.076	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	138	ILE	0	-0.015	0.001	26.399	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	139	LEU	0	-0.022	-0.017	29.239	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.024	-0.010	27.972	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	141	ASP	-1	-0.887	-0.937	22.724	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.834	-0.925	25.099	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.057	0.040	25.319	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	144	SER	0	-0.030	-0.010	21.991	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	145	GLY	0	0.021	-0.017	21.543	0.000	0.000	0.000	0.000	0.000	0.000
130	A	146	ALA	0	-0.020	-0.002	22.696	0.006	0.006	0.000	0.000	0.000	0.000
131	A	147	VAL	0	-0.027	-0.018	24.825	0.007	0.007	0.000	0.000	0.000	0.000
132	A	148	LEU	0	0.043	0.026	25.058	0.005	0.005	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.075	0.048	27.499	0.003	0.003	0.000	0.000	0.000	0.000
134	A	150	LYS	1	0.881	0.952	29.046	0.039	0.039	0.000	0.000	0.000	0.000
135	A	151	LEU	0	-0.030	-0.012	30.528	0.006	0.006	0.000	0.000	0.000	0.000
136	A	152	LEU	0	0.024	0.032	30.555	0.002	0.002	0.000	0.000	0.000	0.000
137	A	153	VAL	0	-0.065	-0.045	32.576	0.003	0.003	0.000	0.000	0.000	0.000
138	A	154	GLY	0	-0.020	-0.016	34.410	0.005	0.005	0.000	0.000	0.000	0.000
139	A	155	ASP	-1	-0.849	-0.945	36.523	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	156	ILE	0	-0.007	0.003	35.306	0.002	0.002	0.000	0.000	0.000	0.000
141	A	157	LEU	0	-0.057	-0.024	38.088	0.003	0.003	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.899	0.943	40.243	0.028	0.028	0.000	0.000	0.000	0.000
143	A	159	ASN	0	-0.037	-0.021	42.324	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	160	GLN	0	-0.040	0.001	41.544	0.001	0.001	0.000	0.000	0.000	0.000
145	A	161	LEU	0	-0.009	-0.014	37.833	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	162	PRO	0	0.017	0.011	41.853	0.003	0.003	0.000	0.000	0.000	0.000
147	A	163	ALA	0	0.032	0.021	43.917	0.000	0.000	0.000	0.000	0.000	0.000
148	A	164	THR	0	0.038	0.009	44.852	0.000	0.000	0.000	0.000	0.000	0.000
149	A	165	LEU	0	0.056	0.036	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	166	LYS	1	0.962	0.978	39.577	0.028	0.028	0.000	0.000	0.000	0.000
151	A	167	GLU	-1	-0.967	-0.985	40.763	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.889	-0.964	37.966	-0.062	-0.062	0.000	0.000	0.000	0.000
153	A	169	PHE	0	-0.012	-0.015	33.035	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	170	LEU	0	-0.042	-0.019	36.600	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	171	LYS	1	0.965	1.012	38.457	0.046	0.046	0.000	0.000	0.000	0.000
156	A	172	GLN	0	-0.069	-0.045	31.834	0.001	0.001	0.000	0.000	0.000	0.000
157	A	173	PHE	0	-0.071	-0.045	29.081	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.914	-0.942	34.237	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	175	LEU	0	-0.033	-0.006	32.613	0.004	0.004	0.000	0.000	0.000	0.000
160	A	176	THR	0	0.057	0.023	37.270	0.000	0.000	0.000	0.000	0.000	0.000
161	A	177	PRO	0	0.061	0.011	39.396	0.001	0.001	0.000	0.000	0.000	0.000
162	A	178	PRO	0	-0.032	-0.035	39.909	0.000	0.000	0.000	0.000	0.000	0.000
163	A	179	GLU	-1	-0.907	-0.952	35.879	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.015	0.001	34.518	0.000	0.000	0.000	0.000	0.000	0.000
165	A	181	ILE	0	-0.032	-0.015	35.133	0.000	0.000	0.000	0.000	0.000	0.000
166	A	182	ASP	-1	-0.903	-0.972	36.305	0.007	0.007	0.000	0.000	0.000	0.000
167	A	183	ARG	1	0.955	0.977	28.253	0.018	0.018	0.000	0.000	0.000	0.000
168	A	184	VAL	0	-0.070	-0.020	31.010	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	185	TYR	0	-0.074	-0.048	32.125	0.002	0.002	0.000	0.000	0.000	0.000
170	A	186	ARG	1	0.949	0.970	33.995	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	187	GLN	0	0.015	0.036	31.559	0.009	0.009	0.000	0.000	0.000	0.000
172	A	188	PRO	0	-0.019	-0.011	27.329	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	189	PHE	0	-0.082	-0.047	22.258	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	190	PRO	0	0.106	0.068	26.110	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	191	ASN	0	0.043	0.006	21.581	0.000	0.000	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.915	0.946	19.398	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	193	PHE	0	0.077	0.061	23.293	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	194	LEU	0	-0.029	-0.002	26.665	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	195	ALA	0	0.044	0.023	22.260	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	196	SER	0	-0.098	-0.053	24.405	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	197	LEU	0	0.059	0.024	25.589	0.000	0.000	0.000	0.000	0.000	0.000
182	A	198	SER	0	-0.022	-0.006	24.150	0.000	0.000	0.000	0.000	0.000	0.000
183	A	199	PRO	0	0.004	-0.017	24.591	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	200	PHE	0	0.019	0.020	27.006	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	201	ILE	0	-0.019	-0.011	28.447	0.004	0.004	0.000	0.000	0.000	0.000
186	A	202	ALA	0	-0.009	-0.014	26.727	0.001	0.001	0.000	0.000	0.000	0.000
187	A	203	GLN	0	-0.043	-0.022	28.441	0.005	0.005	0.000	0.000	0.000	0.000
188	A	204	HIS	1	0.933	0.980	31.569	0.080	0.080	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.066	-0.020	29.152	0.004	0.004	0.000	0.000	0.000	0.000
190	A	206	GLU	-1	-0.871	-0.939	33.782	-0.085	-0.085	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.912	-0.957	37.347	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	208	PRO	0	-0.025	-0.029	37.545	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	209	ALA	0	0.016	0.020	38.630	0.000	0.000	0.000	0.000	0.000	0.000
194	A	210	ILE	0	0.062	0.029	33.135	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	211	ARG	1	0.921	0.949	32.565	0.092	0.092	0.000	0.000	0.000	0.000
196	A	212	GLN	0	-0.036	-0.030	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	213	LEU	0	0.010	0.019	32.587	0.001	0.001	0.000	0.000	0.000	0.000
198	A	214	VAL	0	-0.013	-0.005	27.872	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	215	MET	0	0.022	0.020	29.812	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	216	ASN	0	0.051	0.032	31.172	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	217	SER	0	-0.011	-0.005	29.030	0.003	0.003	0.000	0.000	0.000	0.000
202	A	218	PHE	0	0.004	-0.013	23.964	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	219	ILE	0	-0.045	-0.016	28.253	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	220	ALA	0	-0.020	-0.016	30.318	0.003	0.003	0.000	0.000	0.000	0.000
205	A	221	PHE	0	0.028	0.016	21.234	0.002	0.002	0.000	0.000	0.000	0.000
206	A	222	PHE	0	0.029	-0.014	24.977	0.002	0.002	0.000	0.000	0.000	0.000
207	A	223	ARG	1	0.867	0.932	28.020	0.065	0.065	0.000	0.000	0.000	0.000
208	A	224	ARG	1	0.879	0.925	29.238	0.047	0.047	0.000	0.000	0.000	0.000
209	A	225	ASN	0	-0.015	0.012	24.089	0.004	0.004	0.000	0.000	0.000	0.000
210	A	226	VAL	0	0.063	0.041	22.722	0.003	0.003	0.000	0.000	0.000	0.000
211	A	227	MET	0	-0.118	-0.038	25.314	0.003	0.003	0.000	0.000	0.000	0.000
212	A	228	GLN	0	-0.008	0.003	27.175	0.008	0.008	0.000	0.000	0.000	0.000
213	A	229	TYR	0	0.051	0.023	21.716	0.007	0.007	0.000	0.000	0.000	0.000
214	A	230	ASP	-1	-0.862	-0.933	26.453	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	231	TYR	0	0.005	-0.015	26.245	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	232	LYS	1	0.888	0.949	27.303	0.051	0.051	0.000	0.000	0.000	0.000
217	A	233	GLN	0	-0.022	-0.015	27.363	0.003	0.003	0.000	0.000	0.000	0.000
218	A	234	TYR	0	-0.006	0.007	21.846	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	235	PRO	0	-0.019	0.005	20.163	0.002	0.002	0.000	0.000	0.000	0.000
220	A	236	VAL	0	0.038	0.003	20.358	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	237	HIS	0	0.018	0.035	16.158	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	238	PHE	0	0.015	0.004	17.158	0.007	0.007	0.000	0.000	0.000	0.000
223	A	239	ILE	0	0.054	0.011	11.253	-0.036	-0.036	0.000	0.000	0.000	0.000
224	A	240	GLY	0	0.028	0.018	14.346	0.046	0.046	0.000	0.000	0.000	0.000
225	A	241	SER	0	-0.021	-0.020	15.204	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	242	ILE	0	0.022	0.028	17.063	0.012	0.012	0.000	0.000	0.000	0.000
227	A	243	ALA	0	0.014	0.009	17.679	0.013	0.013	0.000	0.000	0.000	0.000
228	A	244	TYR	0	-0.063	-0.035	17.551	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	245	CYS	0	-0.029	-0.015	19.457	0.012	0.012	0.000	0.000	0.000	0.000
230	A	246	TYR	0	0.043	0.035	22.119	0.014	0.014	0.000	0.000	0.000	0.000
231	A	247	LYS	1	1.000	1.006	19.797	0.277	0.277	0.000	0.000	0.000	0.000
232	A	248	GLU	-1	-0.937	-0.981	23.672	-0.160	-0.160	0.000	0.000	0.000	0.000
233	A	249	ILE	0	0.035	-0.008	27.420	0.005	0.005	0.000	0.000	0.000	0.000
234	A	250	LEU	0	0.001	0.018	21.517	0.007	0.007	0.000	0.000	0.000	0.000
235	A	251	GLN	0	0.002	-0.002	25.562	0.007	0.007	0.000	0.000	0.000	0.000
236	A	252	ASP	-1	-0.905	-0.936	26.974	-0.093	-0.093	0.000	0.000	0.000	0.000
237	A	253	ALA	0	0.024	0.012	28.378	0.009	0.009	0.000	0.000	0.000	0.000
238	A	254	ALA	0	-0.102	-0.040	26.941	0.007	0.007	0.000	0.000	0.000	0.000
239	A	255	ARG	1	0.951	0.983	29.091	0.108	0.108	0.000	0.000	0.000	0.000
240	A	256	GLN	0	0.009	-0.001	32.386	0.003	0.003	0.000	0.000	0.000	0.000
241	A	257	THR	0	-0.073	-0.043	29.836	0.006	0.006	0.000	0.000	0.000	0.000
242	A	258	GLY	0	0.015	0.018	32.560	0.004	0.004	0.000	0.000	0.000	0.000
243	A	259	ILE	0	0.008	-0.006	26.000	0.003	0.003	0.000	0.000	0.000	0.000
244	A	260	GLN	0	-0.014	0.001	26.208	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	261	ILE	0	-0.013	0.008	21.282	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	262	GLY	0	0.017	-0.003	20.431	0.001	0.001	0.000	0.000	0.000	0.000
247	A	263	LYS	1	0.878	0.930	12.338	0.454	0.454	0.000	0.000	0.000	0.000
248	A	264	ILE	0	0.029	0.030	16.965	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	265	LEU	0	-0.021	-0.003	11.148	0.010	0.010	0.000	0.000	0.000	0.000
250	A	266	GLN	0	0.028	0.003	14.110	0.030	0.030	0.000	0.000	0.000	0.000
251	A	267	SER	0	0.030	0.002	9.085	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	268	PRO	0	0.051	0.014	7.107	0.009	0.009	0.000	0.000	0.000	0.000
253	A	269	MET	0	0.017	0.019	3.198	-1.211	-0.408	0.198	-0.177	-0.823	0.000
254	A	270	GLU	-1	-0.914	-0.960	5.238	-1.202	-1.202	0.000	0.000	0.000	0.000
255	A	271	GLY	0	-0.021	-0.018	7.415	-0.043	-0.043	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.017	0.000	2.584	-0.737	-0.063	1.046	-0.238	-1.482	0.000
257	A	273	ILE	0	-0.014	-0.016	2.663	-1.983	-0.323	0.380	-0.653	-1.387	-0.003
258	A	274	GLN	0	-0.040	-0.022	3.706	0.350	0.418	0.001	0.082	-0.151	0.000
259	A	275	TYR	0	-0.027	0.007	5.036	0.228	0.228	0.000	0.000	0.000	0.000
260	A	276	HIS	0	-0.014	-0.020	2.040	-0.424	-1.314	5.769	-1.407	-3.472	-0.005
261	A	277	SER	0	-0.012	0.007	4.274	-0.202	-0.102	-0.001	-0.008	-0.090	0.000
262	A	278	GLN	0	-0.037	-0.003	6.195	0.052	0.052	0.000	0.000	0.000	0.000
263	A	279	LEU	0	0.008	-0.002	7.143	0.057	0.057	0.000	0.000	0.000	0.000
264	A	280	SER	0	-0.027	-0.007	4.859	-0.243	-0.165	-0.001	-0.001	-0.077	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)