FMO DATABASE

FMODB ID: MNL7Z

Calculation Name: 3ISR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ISR

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4095860.263406
FMO2-HF: Nuclear repulsion	3983205.678184
FMO2-HF: Total energy	-112654.585222
FMO2-MP2: Total energy	-112983.910266

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:-3:GLN)

Summations of interaction energy for fragment #1(A:-3:GLN)

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.
-21.582	-16.368	5.814	-4.822	-6.203	-0.035

Interaction energy analysis for fragmet #1(A:-3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / 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	-1	ASN	0	-0.039	-0.004	3.431	-3.392	-1.198	0.043	-1.003	-1.234	0.001
4	A	0	ALA	0	0.007	-0.002	5.134	0.945	0.966	-0.001	-0.002	-0.018	0.000
5	A	1	MET	0	-0.017	0.024	8.938	-0.431	-0.431	0.000	0.000	0.000	0.000
6	A	2	LYS	1	0.840	0.906	11.970	1.119	1.119	0.000	0.000	0.000	0.000
7	A	3	PHE	0	0.020	0.007	14.076	0.008	0.008	0.000	0.000	0.000	0.000
8	A	4	LYS	1	0.837	0.931	18.619	0.438	0.438	0.000	0.000	0.000	0.000
9	A	5	ILE	0	-0.011	-0.003	20.984	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	6	HIS	1	0.818	0.864	23.747	0.282	0.282	0.000	0.000	0.000	0.000
11	A	7	SER	0	0.038	0.018	27.394	0.002	0.002	0.000	0.000	0.000	0.000
12	A	8	ASP	-1	-0.852	-0.882	29.804	-0.199	-0.199	0.000	0.000	0.000	0.000
13	A	9	ILE	0	0.030	0.020	33.609	0.002	0.002	0.000	0.000	0.000	0.000
14	A	10	THR	0	0.008	0.015	36.290	0.002	0.002	0.000	0.000	0.000	0.000
15	A	11	TYR	0	0.013	-0.001	38.010	0.002	0.002	0.000	0.000	0.000	0.000
16	A	12	GLN	0	-0.032	-0.019	42.669	0.005	0.005	0.000	0.000	0.000	0.000
17	A	13	VAL	0	-0.001	-0.003	45.592	0.000	0.000	0.000	0.000	0.000	0.000
18	A	14	MET	0	0.005	-0.014	48.030	0.001	0.001	0.000	0.000	0.000	0.000
19	A	15	SER	0	-0.028	-0.011	50.152	0.004	0.004	0.000	0.000	0.000	0.000
20	A	16	PRO	0	0.016	0.019	49.900	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	17	THR	0	-0.038	-0.015	44.427	0.003	0.003	0.000	0.000	0.000	0.000
22	A	18	THR	0	-0.025	-0.003	42.298	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	19	PHE	0	-0.005	-0.017	39.342	0.002	0.002	0.000	0.000	0.000	0.000
24	A	20	ILE	0	0.005	-0.008	34.943	0.001	0.001	0.000	0.000	0.000	0.000
25	A	21	PHE	0	-0.012	-0.009	33.328	0.002	0.002	0.000	0.000	0.000	0.000
26	A	22	ASN	0	0.004	-0.010	26.892	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	23	VAL	0	0.038	0.015	28.047	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	24	HIS	0	0.043	0.039	26.945	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	25	ALA	0	0.042	0.025	21.428	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	26	LEU	0	-0.017	-0.002	20.364	0.026	0.026	0.000	0.000	0.000	0.000
31	A	27	ARG	1	0.844	0.913	20.867	0.235	0.235	0.000	0.000	0.000	0.000
32	A	28	THR	0	-0.040	-0.044	16.162	0.016	0.016	0.000	0.000	0.000	0.000
33	A	29	GLU	-1	-0.777	-0.879	13.827	-0.327	-0.327	0.000	0.000	0.000	0.000
34	A	30	SER	0	-0.114	-0.055	12.222	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	31	GLN	0	-0.032	-0.035	13.787	-0.212	-0.212	0.000	0.000	0.000	0.000
36	A	32	HIS	0	-0.031	-0.025	14.872	0.045	0.045	0.000	0.000	0.000	0.000
37	A	33	ILE	0	-0.018	-0.009	18.675	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	34	LEU	0	-0.045	-0.014	19.413	0.041	0.041	0.000	0.000	0.000	0.000
39	A	35	ASP	-1	-0.825	-0.903	22.866	-0.315	-0.315	0.000	0.000	0.000	0.000
40	A	36	GLU	-1	-0.743	-0.818	25.195	-0.296	-0.296	0.000	0.000	0.000	0.000
41	A	37	SER	0	-0.025	-0.001	27.727	0.024	0.024	0.000	0.000	0.000	0.000
42	A	38	LEU	0	0.017	0.004	31.001	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	39	ILE	0	-0.021	-0.001	33.412	0.011	0.011	0.000	0.000	0.000	0.000
44	A	40	VAL	0	0.003	0.005	36.749	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	41	THR	0	-0.050	-0.011	39.529	0.001	0.001	0.000	0.000	0.000	0.000
46	A	42	PRO	0	0.065	0.006	42.602	0.000	0.000	0.000	0.000	0.000	0.000
47	A	43	PRO	0	-0.010	0.004	43.047	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	44	ILE	0	0.000	-0.005	42.872	0.007	0.007	0.000	0.000	0.000	0.000
49	A	45	GLU	-1	-0.860	-0.909	42.387	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	46	ILE	0	-0.002	-0.009	36.529	0.001	0.001	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.816	-0.859	37.794	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	48	GLU	-1	-0.810	-0.887	30.072	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	49	PHE	0	-0.033	-0.018	33.215	0.009	0.009	0.000	0.000	0.000	0.000
54	A	50	SER	0	0.021	-0.005	28.454	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	51	TYR	0	0.003	0.002	29.629	0.010	0.010	0.000	0.000	0.000	0.000
56	A	52	ASN	0	-0.004	-0.022	29.684	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	53	SER	0	-0.003	0.001	25.697	0.006	0.006	0.000	0.000	0.000	0.000
58	A	54	GLY	0	0.026	0.018	25.065	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	55	THR	0	-0.075	-0.028	22.049	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	56	SER	0	0.019	0.002	23.922	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.750	0.832	25.542	0.247	0.247	0.000	0.000	0.000	0.000
62	A	58	PHE	0	-0.004	0.018	28.403	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	59	VAL	0	0.017	0.006	31.758	0.000	0.000	0.000	0.000	0.000	0.000
64	A	60	ARG	1	0.765	0.848	34.529	0.091	0.091	0.000	0.000	0.000	0.000
65	A	61	LEU	0	0.020	0.023	38.216	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	62	LYS	1	0.810	0.884	41.364	0.083	0.083	0.000	0.000	0.000	0.000
67	A	63	ALA	0	0.016	0.013	44.934	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	64	THR	0	0.032	0.014	47.044	0.003	0.003	0.000	0.000	0.000	0.000
69	A	65	GLU	-1	-0.880	-0.935	50.171	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	66	ASN	0	-0.053	-0.032	52.318	0.000	0.000	0.000	0.000	0.000	0.000
71	A	67	THR	0	-0.032	-0.010	48.829	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	68	THR	0	0.001	-0.015	46.340	0.001	0.001	0.000	0.000	0.000	0.000
73	A	69	PHE	0	-0.036	-0.009	39.889	0.001	0.001	0.000	0.000	0.000	0.000
74	A	70	SER	0	0.004	0.002	39.202	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	71	MET	0	-0.014	-0.009	33.966	0.005	0.005	0.000	0.000	0.000	0.000
76	A	72	SER	0	0.032	0.008	33.641	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	73	TYR	0	-0.016	-0.013	25.472	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	74	THR	0	-0.012	-0.010	27.967	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	75	ALA	0	0.006	0.010	24.453	0.016	0.016	0.000	0.000	0.000	0.000
80	A	76	THR	0	-0.048	-0.043	21.203	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	77	VAL	0	-0.025	-0.017	17.879	0.033	0.033	0.000	0.000	0.000	0.000
82	A	78	ASP	-1	-0.742	-0.847	15.132	-1.030	-1.030	0.000	0.000	0.000	0.000
83	A	79	THR	0	-0.021	-0.018	12.800	0.094	0.094	0.000	0.000	0.000	0.000
84	A	80	GLN	0	0.029	0.029	8.180	-0.167	-0.167	0.000	0.000	0.000	0.000
85	A	81	TYR	0	-0.019	-0.016	5.434	0.358	0.358	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.919	0.952	3.637	-2.267	-1.931	0.002	-0.104	-0.233	0.000
87	A	83	VAL	0	0.014	0.010	2.195	0.101	1.975	1.083	-0.901	-2.055	0.000
88	A	84	ILE	0	-0.010	-0.007	2.032	-8.108	-7.559	4.689	-2.771	-2.466	-0.036
89	A	85	ASP	-1	-0.832	-0.899	4.567	2.269	2.335	-0.001	-0.009	-0.056	0.000
90	A	86	GLN	0	0.041	-0.002	7.125	-0.336	-0.336	0.000	0.000	0.000	0.000
91	A	87	ARG	1	0.861	0.907	9.415	-1.652	-1.652	0.000	0.000	0.000	0.000
92	A	88	GLN	0	-0.014	-0.017	12.608	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.826	-0.895	12.249	0.498	0.498	0.000	0.000	0.000	0.000
94	A	90	LEU	0	-0.064	-0.054	15.289	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	91	GLU	-1	-0.877	-0.935	18.735	0.239	0.239	0.000	0.000	0.000	0.000
96	A	92	THR	0	-0.074	-0.022	18.860	0.015	0.015	0.000	0.000	0.000	0.000
97	A	93	VAL	0	0.014	0.000	17.133	0.004	0.004	0.000	0.000	0.000	0.000
98	A	94	PRO	0	0.021	0.019	20.090	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	95	VAL	0	0.022	-0.008	23.835	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	96	VAL	0	-0.075	-0.038	25.828	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	97	ASP	-1	-0.887	-0.944	22.499	0.217	0.217	0.000	0.000	0.000	0.000
102	A	98	LEU	0	-0.080	-0.024	20.554	0.008	0.008	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.816	-0.896	19.642	0.163	0.163	0.000	0.000	0.000	0.000
104	A	100	GLY	0	-0.016	-0.020	22.849	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	101	ASP	-1	-0.930	-0.973	21.480	0.039	0.039	0.000	0.000	0.000	0.000
106	A	102	ILE	0	0.010	-0.002	19.123	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	103	ILE	0	0.040	0.029	22.610	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	104	PRO	0	-0.002	-0.012	25.840	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	105	PHE	0	-0.024	-0.009	22.735	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	106	LEU	0	0.039	0.031	24.211	0.003	0.003	0.000	0.000	0.000	0.000
111	A	107	PHE	0	-0.031	-0.005	26.277	0.000	0.000	0.000	0.000	0.000	0.000
112	A	108	PRO	0	0.013	0.005	29.210	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	109	SER	0	-0.022	-0.038	29.893	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	110	ARG	1	0.884	0.944	32.114	0.032	0.032	0.000	0.000	0.000	0.000
115	A	111	TYR	0	-0.083	-0.054	31.002	0.002	0.002	0.000	0.000	0.000	0.000
116	A	112	CYS	0	0.009	0.019	28.263	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	113	GLN	0	0.034	0.004	30.463	0.008	0.008	0.000	0.000	0.000	0.000
118	A	114	SER	0	0.066	0.024	29.185	0.001	0.001	0.000	0.000	0.000	0.000
119	A	115	ASP	-1	-0.892	-0.955	31.159	0.038	0.038	0.000	0.000	0.000	0.000
120	A	116	LYS	1	0.913	0.962	34.351	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.019	0.014	30.997	0.001	0.001	0.000	0.000	0.000	0.000
122	A	118	GLN	0	-0.034	-0.013	31.429	0.013	0.013	0.000	0.000	0.000	0.000
123	A	119	LYS	1	0.951	0.966	31.948	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	120	LEU	0	0.013	0.026	31.393	0.007	0.007	0.000	0.000	0.000	0.000
125	A	121	ALA	0	0.091	0.033	27.861	0.006	0.006	0.000	0.000	0.000	0.000
126	A	122	TYR	0	0.019	0.003	28.720	0.012	0.012	0.000	0.000	0.000	0.000
127	A	123	LYS	1	0.768	0.874	30.467	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	124	GLU	-1	-0.870	-0.924	29.067	0.099	0.099	0.000	0.000	0.000	0.000
129	A	125	PHE	0	0.017	-0.005	24.690	0.010	0.010	0.000	0.000	0.000	0.000
130	A	126	GLY	0	-0.001	0.005	25.590	0.019	0.019	0.000	0.000	0.000	0.000
131	A	127	LYS	1	0.904	0.951	27.227	-0.146	-0.146	0.000	0.000	0.000	0.000
132	A	128	ILE	0	-0.028	0.010	21.423	0.013	0.013	0.000	0.000	0.000	0.000
133	A	129	GLU	-1	-0.885	-0.940	21.939	0.343	0.343	0.000	0.000	0.000	0.000
134	A	130	ASN	0	0.002	-0.004	14.694	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	131	VAL	0	0.053	0.011	16.863	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	132	TYR	0	0.028	0.015	11.105	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	133	SER	0	0.001	-0.013	15.279	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	134	LYS	1	0.830	0.923	17.633	-0.300	-0.300	0.000	0.000	0.000	0.000
139	A	135	VAL	0	0.040	0.014	17.191	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	136	LEU	0	0.012	0.015	14.836	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	137	ALA	0	-0.037	-0.020	18.075	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	138	ILE	0	-0.006	0.020	21.647	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	139	THR	0	-0.039	-0.032	18.865	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	140	ASP	-1	-0.790	-0.887	19.763	0.193	0.193	0.000	0.000	0.000	0.000
145	A	141	TRP	0	-0.017	-0.001	22.378	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	142	ILE	0	0.023	0.004	24.355	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	143	TYR	0	-0.009	0.002	23.166	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	144	ASN	0	-0.084	-0.050	24.337	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	145	ASN	0	-0.085	-0.036	27.713	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	146	VAL	0	-0.013	0.002	29.087	0.000	0.000	0.000	0.000	0.000	0.000
151	A	147	GLU	-1	-0.897	-0.938	29.606	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	148	TYR	0	-0.005	-0.015	26.803	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	149	ILE	0	-0.001	0.008	30.507	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	150	SER	0	0.015	-0.001	33.069	0.002	0.002	0.000	0.000	0.000	0.000
155	A	151	GLY	0	-0.007	0.002	34.456	0.003	0.003	0.000	0.000	0.000	0.000
156	A	152	SER	0	-0.035	-0.023	35.176	0.007	0.007	0.000	0.000	0.000	0.000
157	A	153	THR	0	-0.030	-0.010	33.531	0.005	0.005	0.000	0.000	0.000	0.000
158	A	154	ASN	0	0.027	-0.003	36.783	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	155	SER	0	0.019	0.004	35.930	0.003	0.003	0.000	0.000	0.000	0.000
160	A	156	GLN	0	-0.029	-0.013	36.681	0.005	0.005	0.000	0.000	0.000	0.000
161	A	157	THR	0	0.073	0.058	34.264	0.004	0.004	0.000	0.000	0.000	0.000
162	A	158	SER	0	-0.096	-0.060	33.324	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	159	ALA	0	0.051	0.026	30.076	0.002	0.002	0.000	0.000	0.000	0.000
164	A	160	PHE	0	-0.058	-0.033	31.914	0.007	0.007	0.000	0.000	0.000	0.000
165	A	161	ASP	-1	-0.774	-0.839	35.153	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	162	THR	0	0.054	0.026	31.443	0.003	0.003	0.000	0.000	0.000	0.000
167	A	163	ILE	0	-0.066	-0.024	31.835	0.004	0.004	0.000	0.000	0.000	0.000
168	A	164	THR	0	-0.117	-0.074	33.889	0.006	0.006	0.000	0.000	0.000	0.000
169	A	165	GLU	-1	-0.813	-0.930	36.089	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	166	ARG	1	0.756	0.884	33.252	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	167	ALA	0	0.062	0.038	33.401	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	168	GLY	0	0.038	0.012	32.068	0.004	0.004	0.000	0.000	0.000	0.000
173	A	169	VAL	0	-0.011	-0.005	29.673	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	170	CYS	0	0.009	0.003	24.883	0.016	0.016	0.000	0.000	0.000	0.000
175	A	171	ARG	1	0.879	0.918	25.902	0.076	0.076	0.000	0.000	0.000	0.000
176	A	172	ASP	-1	-0.781	-0.858	27.901	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	173	PHE	0	0.016	-0.004	24.868	0.014	0.014	0.000	0.000	0.000	0.000
178	A	174	ALA	0	-0.021	0.007	23.566	0.016	0.016	0.000	0.000	0.000	0.000
179	A	175	HIS	0	0.019	-0.006	24.538	0.011	0.011	0.000	0.000	0.000	0.000
180	A	176	LEU	0	0.004	-0.004	27.350	0.014	0.014	0.000	0.000	0.000	0.000
181	A	177	GLY	0	0.055	0.025	23.368	0.018	0.018	0.000	0.000	0.000	0.000
182	A	178	ILE	0	0.010	0.012	22.824	0.021	0.021	0.000	0.000	0.000	0.000
183	A	179	ALA	0	-0.019	-0.008	24.298	0.016	0.016	0.000	0.000	0.000	0.000
184	A	180	LEU	0	0.006	-0.012	25.754	0.012	0.012	0.000	0.000	0.000	0.000
185	A	181	CYS	0	-0.025	-0.005	21.503	0.021	0.021	0.000	0.000	0.000	0.000
186	A	182	ARG	1	0.776	0.872	23.693	0.006	0.006	0.000	0.000	0.000	0.000
187	A	183	ALA	0	-0.064	-0.024	26.108	0.007	0.007	0.000	0.000	0.000	0.000
188	A	184	LEU	0	-0.068	-0.035	24.168	0.006	0.006	0.000	0.000	0.000	0.000
189	A	185	SER	0	-0.040	-0.018	25.144	0.013	0.013	0.000	0.000	0.000	0.000
190	A	186	ILE	0	0.016	0.013	19.427	0.015	0.015	0.000	0.000	0.000	0.000
191	A	187	PRO	0	-0.027	0.000	20.159	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	188	ALA	0	0.007	0.002	19.869	0.003	0.003	0.000	0.000	0.000	0.000
193	A	189	ARG	1	0.837	0.924	16.803	0.103	0.103	0.000	0.000	0.000	0.000
194	A	190	TYR	0	0.054	0.022	20.805	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	191	PHE	0	0.019	-0.001	16.340	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	192	THR	0	0.009	0.000	21.325	0.012	0.012	0.000	0.000	0.000	0.000
197	A	193	GLY	0	0.039	0.006	20.553	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	194	TYR	0	0.026	0.008	20.882	0.031	0.031	0.000	0.000	0.000	0.000
199	A	195	ALA	0	0.021	-0.013	18.800	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	196	PHE	0	0.014	0.018	15.685	0.050	0.050	0.000	0.000	0.000	0.000
201	A	197	LYS	1	0.888	0.926	16.921	0.518	0.518	0.000	0.000	0.000	0.000
202	A	198	LEU	0	-0.002	0.023	20.161	0.035	0.035	0.000	0.000	0.000	0.000
203	A	199	ASN	0	-0.035	-0.006	22.841	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	200	PRO	0	0.004	-0.009	25.960	0.019	0.019	0.000	0.000	0.000	0.000
205	A	201	PRO	0	-0.009	0.003	25.612	0.000	0.000	0.000	0.000	0.000	0.000
206	A	202	ASP	-1	-0.858	-0.931	25.792	-0.179	-0.179	0.000	0.000	0.000	0.000
207	A	203	PHE	0	-0.049	-0.048	25.119	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	204	HIS	0	-0.034	-0.029	19.996	0.022	0.022	0.000	0.000	0.000	0.000
209	A	205	ALA	0	-0.020	-0.023	23.421	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	206	CYS	0	-0.047	-0.010	18.064	0.008	0.008	0.000	0.000	0.000	0.000
211	A	207	PHE	0	0.017	-0.011	19.456	0.016	0.016	0.000	0.000	0.000	0.000
212	A	208	GLU	-1	-0.728	-0.833	15.409	-0.287	-0.287	0.000	0.000	0.000	0.000
213	A	209	ALA	0	0.009	-0.009	15.828	0.021	0.021	0.000	0.000	0.000	0.000
214	A	210	TYR	0	-0.041	-0.027	15.123	0.010	0.010	0.000	0.000	0.000	0.000
215	A	211	ILE	0	-0.015	-0.017	13.182	0.019	0.019	0.000	0.000	0.000	0.000
216	A	212	GLY	0	0.077	0.052	12.663	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	213	GLY	0	-0.028	-0.008	12.556	0.061	0.061	0.000	0.000	0.000	0.000
218	A	214	ASN	0	-0.053	-0.022	9.462	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	215	TRP	0	0.035	0.014	12.083	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	216	ILE	0	-0.031	0.012	9.333	-0.127	-0.127	0.000	0.000	0.000	0.000
221	A	217	ILE	0	0.007	0.004	11.831	0.047	0.047	0.000	0.000	0.000	0.000
222	A	218	PHE	0	0.018	0.003	13.807	0.064	0.064	0.000	0.000	0.000	0.000
223	A	219	ASP	-1	-0.748	-0.852	16.514	-0.209	-0.209	0.000	0.000	0.000	0.000
224	A	220	ALA	0	0.000	-0.004	19.018	0.018	0.018	0.000	0.000	0.000	0.000
225	A	221	THR	0	-0.025	-0.028	21.858	0.005	0.005	0.000	0.000	0.000	0.000
226	A	222	ARG	1	0.832	0.902	19.006	-0.061	-0.061	0.000	0.000	0.000	0.000
227	A	223	LEU	0	0.019	0.017	19.539	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	224	VAL	0	-0.008	0.006	17.679	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	225	PRO	0	-0.027	0.006	13.174	0.033	0.033	0.000	0.000	0.000	0.000
230	A	226	LEU	0	0.025	0.003	11.728	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	227	ASN	0	0.008	-0.012	9.042	0.295	0.295	0.000	0.000	0.000	0.000
232	A	228	GLY	0	0.002	-0.005	11.079	-0.125	-0.125	0.000	0.000	0.000	0.000
233	A	229	LEU	0	-0.040	-0.011	14.096	0.115	0.115	0.000	0.000	0.000	0.000
234	A	230	VAL	0	0.015	0.010	15.119	-0.089	-0.089	0.000	0.000	0.000	0.000
235	A	231	LYS	1	0.832	0.923	16.226	0.396	0.396	0.000	0.000	0.000	0.000
236	A	232	ILE	0	-0.025	0.008	19.385	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	233	ALA	0	-0.002	-0.002	23.187	0.019	0.019	0.000	0.000	0.000	0.000
238	A	234	THR	0	-0.061	-0.031	18.955	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	235	GLY	0	0.016	0.008	22.447	0.011	0.011	0.000	0.000	0.000	0.000
240	A	236	ARG	1	0.796	0.891	24.434	0.007	0.007	0.000	0.000	0.000	0.000
241	A	237	ASP	-1	-0.769	-0.870	26.741	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	238	ALA	0	0.032	0.012	28.011	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	239	ALA	0	-0.058	-0.022	29.573	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	240	ASP	-1	-0.871	-0.929	28.025	-0.059	-0.059	0.000	0.000	0.000	0.000
245	A	241	ALA	0	-0.016	-0.015	26.668	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	242	ALA	0	-0.004	0.008	28.589	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	243	VAL	0	0.032	0.023	28.856	0.000	0.000	0.000	0.000	0.000	0.000
248	A	244	ALA	0	0.013	0.000	31.278	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	245	SER	0	-0.042	-0.009	35.065	0.009	0.009	0.000	0.000	0.000	0.000
250	A	246	ILE	0	-0.011	-0.007	37.838	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	247	PHE	0	-0.012	-0.006	39.191	0.006	0.006	0.000	0.000	0.000	0.000
252	A	248	GLY	0	0.049	0.009	44.372	0.000	0.000	0.000	0.000	0.000	0.000
253	A	249	ASN	0	-0.057	-0.020	46.888	0.002	0.002	0.000	0.000	0.000	0.000
254	A	250	ALA	0	0.039	0.016	44.126	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	251	SER	0	-0.025	-0.006	43.225	0.000	0.000	0.000	0.000	0.000	0.000
256	A	252	SER	0	0.022	0.011	38.837	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	253	THR	0	-0.030	-0.014	40.923	0.004	0.004	0.000	0.000	0.000	0.000
258	A	254	ASN	0	-0.006	-0.005	38.091	0.000	0.000	0.000	0.000	0.000	0.000
259	A	255	MET	0	0.030	0.008	32.540	0.001	0.001	0.000	0.000	0.000	0.000
260	A	256	HIS	0	-0.068	-0.034	32.184	0.009	0.009	0.000	0.000	0.000	0.000
261	A	257	VAL	0	-0.013	-0.005	25.911	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	258	GLU	-1	-0.877	-0.930	24.681	-0.378	-0.378	0.000	0.000	0.000	0.000
263	A	259	CYS	0	-0.081	-0.040	19.503	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	260	ALA	0	0.054	0.033	20.868	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	261	SER	0	-0.028	-0.025	15.666	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	262	LEU	0	-0.047	-0.034	17.309	0.084	0.084	0.000	0.000	0.000	0.000
267	A	263	ASP	-1	-0.861	-0.911	13.318	-1.327	-1.327	0.000	0.000	0.000	0.000
268	A	264	THR	0	-0.034	-0.054	15.369	0.039	0.039	0.000	0.000	0.000	0.000
269	A	265	ASP	-1	-0.912	-0.927	11.678	-1.104	-1.104	0.000	0.000	0.000	0.000
270	A	266	PHE	0	-0.028	-0.013	10.868	-0.269	-0.269	0.000	0.000	0.000	0.000
271	A	267	THR	0	0.010	0.012	7.960	0.080	0.080	0.000	0.000	0.000	0.000
272	A	268	PRO	0	-0.057	-0.009	9.744	-0.153	-0.153	0.000	0.000	0.000	0.000
273	A	269	PHE	0	-0.010	-0.011	5.566	0.249	0.249	0.000	0.000	0.000	0.000
274	A	270	TRP	0	0.018	-0.002	10.376	-0.063	-0.063	0.000	0.000	0.000	0.000
275	A	271	TYR	0	-0.023	-0.029	9.582	0.136	0.136	0.000	0.000	0.000	0.000
276	A	272	ASP	-1	-0.777	-0.883	12.082	0.648	0.648	0.000	0.000	0.000	0.000
277	A	273	LYS	1	0.786	0.914	13.745	-0.250	-0.250	0.000	0.000	0.000	0.000
278	A	274	ASN	0	0.004	-0.006	15.330	-0.036	-0.036	0.000	0.000	0.000	0.000
279	A	275	SER	0	-0.070	-0.056	9.653	0.217	0.217	0.000	0.000	0.000	0.000
280	A	276	LEU	0	-0.023	0.004	11.281	-0.027	-0.027	0.000	0.000	0.000	0.000
281	A	277	LYS	1	0.932	0.959	4.062	-7.717	-7.543	-0.001	-0.032	-0.141	0.000
282	A	278	GLY	0	0.053	0.043	7.960	-0.132	-0.132	0.000	0.000	0.000	0.000
283	A	279	LEU	0	-0.019	-0.002	6.792	-0.185	-0.185	0.000	0.000	0.000	0.000
284	A	280	SER	0	-0.014	-0.020	7.537	0.256	0.256	0.000	0.000	0.000	0.000
285	A	281	PHE	0	0.040	0.014	8.479	-0.345	-0.345	0.000	0.000	0.000	0.000
286	A	282	GLN	0	-0.034	-0.025	8.378	0.299	0.299	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:GLN)