FMO DATABASE

FMODB ID: R9ZQ8

Calculation Name: 4K2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q2W7Q6

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3382360.222679
FMO2-HF: Nuclear repulsion	3279265.608092
FMO2-HF: Total energy	-103094.614587
FMO2-MP2: Total energy	-103391.010729

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:-8:GLY)

Summations of interaction energy for fragment #1(A:-8: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.
-1.123	1.301	0.193	-1.004	-1.612	-0.001

Interaction energy analysis for fragmet #1(A:-8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.015

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	GLU	-1	-0.813	-0.901	3.004	-2.506	-0.652	0.191	-0.819	-1.226	-0.001
4	A	-5	ASN	0	0.082	0.033	3.750	1.137	1.628	0.003	-0.179	-0.315	0.000
5	A	-4	LEU	0	-0.054	-0.012	5.364	0.601	0.680	-0.001	-0.006	-0.071	0.000
6	A	-3	TYR	0	-0.073	-0.054	7.845	0.248	0.248	0.000	0.000	0.000	0.000
7	A	-2	PHE	0	-0.002	-0.005	8.503	0.153	0.153	0.000	0.000	0.000	0.000
8	A	-1	GLN	0	-0.030	-0.011	8.171	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	0	SER	0	-0.010	-0.009	10.229	0.125	0.125	0.000	0.000	0.000	0.000
10	A	1	MET	0	0.013	0.006	11.623	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	2	SER	0	0.011	0.002	15.983	0.028	0.028	0.000	0.000	0.000	0.000
12	A	3	ASP	-1	-0.912	-0.966	18.773	-0.221	-0.221	0.000	0.000	0.000	0.000
13	A	4	VAL	0	-0.049	-0.026	19.181	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	5	ILE	0	-0.051	-0.031	17.816	0.011	0.011	0.000	0.000	0.000	0.000
15	A	6	GLN	0	-0.011	-0.001	13.889	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	7	LEU	0	-0.029	-0.006	11.808	0.043	0.043	0.000	0.000	0.000	0.000
17	A	8	VAL	0	0.018	0.010	6.718	-0.101	-0.101	0.000	0.000	0.000	0.000
18	A	9	ARG	1	0.796	0.894	5.646	1.221	1.221	0.000	0.000	0.000	0.000
19	A	10	GLU	-1	-0.912	-0.955	4.926	-1.560	-1.560	0.000	0.000	0.000	0.000
20	A	11	GLY	0	0.010	-0.004	5.333	0.328	0.328	0.000	0.000	0.000	0.000
21	A	12	ALA	0	-0.013	0.002	7.324	-0.089	-0.089	0.000	0.000	0.000	0.000
22	A	13	ILE	0	-0.016	-0.008	9.579	0.074	0.074	0.000	0.000	0.000	0.000
23	A	14	ALA	0	0.035	0.024	9.318	-0.155	-0.155	0.000	0.000	0.000	0.000
24	A	15	THR	0	-0.034	-0.027	10.165	0.153	0.153	0.000	0.000	0.000	0.000
25	A	16	VAL	0	0.021	0.009	12.197	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	17	THR	0	-0.057	-0.033	14.295	0.043	0.043	0.000	0.000	0.000	0.000
27	A	18	LEU	0	0.007	0.003	16.709	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	19	ASN	0	-0.044	-0.033	18.421	0.009	0.009	0.000	0.000	0.000	0.000
29	A	20	ARG	1	0.854	0.910	20.538	0.155	0.155	0.000	0.000	0.000	0.000
30	A	21	PRO	0	0.005	0.011	21.563	0.015	0.015	0.000	0.000	0.000	0.000
31	A	22	ASP	-1	-0.857	-0.929	24.193	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	23	ARG	1	0.789	0.859	26.971	0.116	0.116	0.000	0.000	0.000	0.000
33	A	24	MET	0	-0.044	-0.013	26.903	0.002	0.002	0.000	0.000	0.000	0.000
34	A	25	ASN	0	-0.001	-0.013	22.457	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	26	ALA	0	-0.003	-0.004	25.492	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	27	LEU	0	0.046	0.017	25.053	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	28	ASN	0	0.051	0.024	27.571	0.002	0.002	0.000	0.000	0.000	0.000
38	A	29	LEU	0	0.011	-0.015	28.191	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	30	PRO	0	-0.047	-0.025	26.429	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	31	MET	0	-0.005	0.028	23.002	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	32	TRP	0	-0.010	-0.013	24.053	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	33	ARG	1	0.920	0.965	25.557	0.142	0.142	0.000	0.000	0.000	0.000
43	A	34	GLY	0	0.106	0.053	21.483	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	35	LEU	0	-0.030	-0.022	20.194	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	36	ALA	0	0.008	0.004	21.177	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	37	GLU	-1	-0.823	-0.898	19.887	-0.264	-0.264	0.000	0.000	0.000	0.000
47	A	38	ALA	0	0.004	0.016	16.658	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	39	PHE	0	0.041	-0.008	17.014	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	40	GLU	-1	-0.871	-0.904	19.400	-0.190	-0.190	0.000	0.000	0.000	0.000
50	A	41	THR	0	-0.046	-0.030	14.416	0.004	0.004	0.000	0.000	0.000	0.000
51	A	42	ILE	0	-0.013	-0.016	14.209	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	43	SER	0	-0.028	-0.024	16.129	0.019	0.019	0.000	0.000	0.000	0.000
53	A	44	ALA	0	-0.031	0.001	18.491	0.024	0.024	0.000	0.000	0.000	0.000
54	A	45	ASP	-1	-0.761	-0.830	12.383	-0.495	-0.495	0.000	0.000	0.000	0.000
55	A	46	ARG	1	0.873	0.905	15.598	0.147	0.147	0.000	0.000	0.000	0.000
56	A	47	SER	0	-0.102	-0.064	11.903	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	48	ILE	0	-0.009	0.015	10.251	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	49	HIS	0	-0.067	-0.057	13.488	0.081	0.081	0.000	0.000	0.000	0.000
59	A	50	VAL	0	-0.051	-0.018	14.444	0.036	0.036	0.000	0.000	0.000	0.000
60	A	51	VAL	0	0.026	0.017	14.321	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	52	ILE	0	-0.004	0.004	12.811	0.058	0.058	0.000	0.000	0.000	0.000
62	A	53	LEU	0	0.011	0.009	15.592	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	54	ARG	1	0.849	0.906	15.267	0.343	0.343	0.000	0.000	0.000	0.000
64	A	55	GLY	0	0.046	0.036	19.135	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	56	ALA	0	0.015	-0.005	17.983	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	57	GLY	0	-0.048	-0.013	17.720	0.031	0.031	0.000	0.000	0.000	0.000
67	A	58	THR	0	0.025	0.008	19.224	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	59	LYS	1	0.966	0.968	22.176	0.137	0.137	0.000	0.000	0.000	0.000
69	A	60	ALA	0	0.054	0.014	24.168	0.015	0.015	0.000	0.000	0.000	0.000
70	A	61	PHE	0	-0.031	0.015	22.029	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	62	ALA	0	0.057	0.007	24.209	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	63	PRO	0	-0.021	-0.007	27.105	0.007	0.007	0.000	0.000	0.000	0.000
73	A	64	GLY	0	-0.008	0.000	30.310	0.009	0.009	0.000	0.000	0.000	0.000
74	A	65	ALA	0	0.003	0.003	30.515	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.797	-0.860	31.300	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	67	ILE	0	0.035	0.004	33.200	0.003	0.003	0.000	0.000	0.000	0.000
77	A	68	GLU	-1	-0.866	-0.921	34.712	-0.091	-0.091	0.000	0.000	0.000	0.000
78	A	69	GLU	-1	-0.785	-0.876	32.433	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	70	PHE	0	-0.034	-0.029	35.839	0.003	0.003	0.000	0.000	0.000	0.000
80	A	71	ASP	-1	-0.866	-0.933	39.568	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	72	THR	0	-0.075	-0.042	39.266	0.001	0.001	0.000	0.000	0.000	0.000
82	A	73	LEU	0	-0.020	-0.013	35.431	0.000	0.000	0.000	0.000	0.000	0.000
83	A	74	ARG	1	0.772	0.869	36.298	0.089	0.089	0.000	0.000	0.000	0.000
84	A	75	ALA	0	0.068	0.056	40.724	0.002	0.002	0.000	0.000	0.000	0.000
85	A	76	ASN	0	0.033	0.024	44.137	0.001	0.001	0.000	0.000	0.000	0.000
86	A	77	ALA	0	0.018	-0.002	44.130	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	78	GLU	-1	-0.962	-0.970	44.151	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	79	GLN	0	0.033	0.003	41.018	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	80	ALA	0	0.034	0.024	39.545	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	81	LYS	1	0.885	0.937	38.850	0.061	0.061	0.000	0.000	0.000	0.000
91	A	82	ALA	0	0.020	0.008	38.308	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	83	TYR	0	-0.010	-0.026	32.739	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	84	ASP	-1	-0.775	-0.879	34.070	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	85	LEU	0	-0.032	0.000	34.403	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	86	VAL	0	-0.013	0.001	29.482	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	87	MET	0	-0.011	-0.001	29.823	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	88	ARG	1	0.738	0.831	29.933	0.088	0.088	0.000	0.000	0.000	0.000
98	A	89	LYS	1	0.896	0.956	26.363	0.165	0.165	0.000	0.000	0.000	0.000
99	A	90	ALA	0	-0.001	0.016	25.866	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	91	LEU	0	-0.019	-0.019	25.880	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	92	ASP	-1	-0.839	-0.918	27.366	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	93	THR	0	-0.063	-0.041	22.934	0.000	0.000	0.000	0.000	0.000	0.000
103	A	94	VAL	0	-0.036	-0.012	22.546	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	95	ARG	1	0.753	0.834	24.154	0.121	0.121	0.000	0.000	0.000	0.000
105	A	96	ALA	0	-0.015	-0.004	26.758	0.005	0.005	0.000	0.000	0.000	0.000
106	A	97	CYS	0	-0.063	0.005	20.224	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	98	PRO	0	-0.010	-0.014	21.239	0.007	0.007	0.000	0.000	0.000	0.000
108	A	99	GLN	0	-0.001	-0.020	16.326	0.036	0.036	0.000	0.000	0.000	0.000
109	A	100	PRO	0	-0.019	-0.011	19.735	0.003	0.003	0.000	0.000	0.000	0.000
110	A	101	VAL	0	-0.007	-0.010	19.077	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	102	ILE	0	-0.034	-0.019	17.525	0.028	0.028	0.000	0.000	0.000	0.000
112	A	103	ALA	0	0.027	0.020	19.502	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	104	ALA	0	-0.017	-0.017	19.144	0.018	0.018	0.000	0.000	0.000	0.000
114	A	105	ILE	0	-0.036	-0.024	21.209	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	106	TRP	0	0.046	0.010	18.483	0.005	0.005	0.000	0.000	0.000	0.000
116	A	107	GLY	0	0.021	0.016	25.021	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	108	PRO	0	-0.049	-0.025	28.115	0.001	0.001	0.000	0.000	0.000	0.000
118	A	109	CYS	0	-0.016	0.009	26.801	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	110	VAL	0	-0.010	0.001	28.945	0.008	0.008	0.000	0.000	0.000	0.000
120	A	111	GLY	0	0.035	0.014	31.616	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	112	GLY	0	0.006	-0.003	31.442	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	113	GLY	0	0.056	0.024	27.726	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	114	LEU	0	-0.009	-0.009	27.831	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	115	GLU	-1	-0.744	-0.884	29.878	-0.117	-0.117	0.000	0.000	0.000	0.000
125	A	116	LEU	0	0.025	0.018	23.521	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	117	ALA	0	0.018	0.004	25.314	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	118	CYS	0	-0.085	-0.037	26.377	0.002	0.002	0.000	0.000	0.000	0.000
128	A	119	CYS	0	-0.050	0.017	26.764	0.008	0.008	0.000	0.000	0.000	0.000
129	A	120	CYS	0	-0.023	0.016	23.262	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	121	ASP	-1	-0.730	-0.839	23.646	-0.153	-0.153	0.000	0.000	0.000	0.000
131	A	122	ILE	0	-0.081	-0.039	22.806	0.016	0.016	0.000	0.000	0.000	0.000
132	A	123	ARG	1	0.820	0.900	23.973	0.116	0.116	0.000	0.000	0.000	0.000
133	A	124	LEU	0	-0.021	-0.010	20.895	0.014	0.014	0.000	0.000	0.000	0.000
134	A	125	SER	0	-0.016	-0.032	24.410	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	126	ALA	0	0.045	0.036	24.501	0.008	0.008	0.000	0.000	0.000	0.000
136	A	127	LYS	1	0.869	0.933	26.269	0.071	0.071	0.000	0.000	0.000	0.000
137	A	128	SER	0	-0.037	-0.021	27.102	0.002	0.002	0.000	0.000	0.000	0.000
138	A	129	GLY	0	-0.030	0.001	28.421	0.000	0.000	0.000	0.000	0.000	0.000
139	A	130	LYS	1	0.843	0.907	29.030	0.099	0.099	0.000	0.000	0.000	0.000
140	A	131	PHE	0	0.059	0.023	28.180	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	132	GLY	0	0.075	0.031	33.174	0.007	0.007	0.000	0.000	0.000	0.000
142	A	133	VAL	0	0.026	-0.003	35.023	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	134	PRO	0	0.004	0.016	36.895	0.004	0.004	0.000	0.000	0.000	0.000
144	A	135	ILE	0	0.005	-0.001	38.469	0.002	0.002	0.000	0.000	0.000	0.000
145	A	136	ASN	0	0.046	0.015	41.040	0.000	0.000	0.000	0.000	0.000	0.000
146	A	137	LYS	1	0.824	0.914	41.286	0.067	0.067	0.000	0.000	0.000	0.000
147	A	138	ILE	0	-0.023	-0.008	40.133	0.001	0.001	0.000	0.000	0.000	0.000
148	A	139	SER	0	-0.029	-0.011	44.701	0.001	0.001	0.000	0.000	0.000	0.000
149	A	140	VAL	0	0.007	0.024	39.621	0.000	0.000	0.000	0.000	0.000	0.000
150	A	141	VAL	0	-0.010	-0.016	42.445	0.001	0.001	0.000	0.000	0.000	0.000
151	A	142	MET	0	-0.021	0.006	35.061	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	143	ALA	0	0.024	0.011	39.074	0.004	0.004	0.000	0.000	0.000	0.000
153	A	144	TYR	0	0.033	-0.001	39.308	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	145	PRO	0	0.009	0.008	36.090	0.001	0.001	0.000	0.000	0.000	0.000
155	A	146	GLU	-1	-0.727	-0.848	33.794	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	147	LEU	0	-0.033	-0.019	35.804	0.000	0.000	0.000	0.000	0.000	0.000
157	A	148	ALA	0	-0.040	-0.025	37.672	0.002	0.002	0.000	0.000	0.000	0.000
158	A	149	GLN	0	0.043	0.021	30.422	0.006	0.006	0.000	0.000	0.000	0.000
159	A	150	ILE	0	0.038	-0.001	33.957	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	151	ARG	1	0.902	0.951	35.330	0.068	0.068	0.000	0.000	0.000	0.000
161	A	152	ARG	1	0.763	0.854	33.776	0.096	0.096	0.000	0.000	0.000	0.000
162	A	153	VAL	0	-0.040	0.002	31.080	0.001	0.001	0.000	0.000	0.000	0.000
163	A	154	ALA	0	0.012	0.004	33.936	0.002	0.002	0.000	0.000	0.000	0.000
164	A	155	GLY	0	0.022	0.025	36.898	0.005	0.005	0.000	0.000	0.000	0.000
165	A	156	PRO	0	-0.036	-0.038	40.144	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	157	ALA	0	0.014	0.001	42.897	0.000	0.000	0.000	0.000	0.000	0.000
167	A	158	ALA	0	0.082	0.048	39.179	0.001	0.001	0.000	0.000	0.000	0.000
168	A	159	ALA	0	0.007	0.002	39.691	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	160	LEU	0	-0.015	-0.011	40.676	0.000	0.000	0.000	0.000	0.000	0.000
170	A	161	GLU	-1	-0.768	-0.859	42.520	-0.058	-0.058	0.000	0.000	0.000	0.000
171	A	162	ILE	0	-0.024	-0.022	36.962	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	163	LEU	0	-0.043	-0.025	39.192	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	164	LEU	0	-0.037	-0.010	42.305	0.001	0.001	0.000	0.000	0.000	0.000
174	A	165	GLU	-1	-0.872	-0.945	44.345	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	166	GLY	0	-0.020	0.015	41.476	0.000	0.000	0.000	0.000	0.000	0.000
176	A	167	ARG	1	0.772	0.843	41.099	0.057	0.057	0.000	0.000	0.000	0.000
177	A	168	ILE	0	-0.069	-0.033	35.535	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	169	MET	0	-0.012	0.011	35.953	0.005	0.005	0.000	0.000	0.000	0.000
179	A	170	ASP	-1	-0.818	-0.915	34.299	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	171	ALA	0	0.062	0.018	30.250	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	172	ASP	-1	-0.810	-0.881	32.126	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	173	GLU	-1	-0.797	-0.871	34.523	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	174	ALA	0	0.000	-0.007	32.660	0.001	0.001	0.000	0.000	0.000	0.000
184	A	175	ALA	0	0.007	0.010	32.101	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	176	ALA	0	-0.022	-0.002	33.703	0.002	0.002	0.000	0.000	0.000	0.000
186	A	177	LYS	1	0.757	0.855	36.848	0.061	0.061	0.000	0.000	0.000	0.000
187	A	178	ARG	1	0.846	0.910	33.105	0.074	0.074	0.000	0.000	0.000	0.000
188	A	179	LEU	0	0.031	0.037	32.186	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	180	VAL	0	-0.010	0.001	28.104	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	181	ASN	0	-0.018	-0.012	27.084	0.003	0.003	0.000	0.000	0.000	0.000
191	A	182	ARG	1	0.834	0.894	23.618	0.117	0.117	0.000	0.000	0.000	0.000
192	A	183	VAL	0	0.027	0.016	27.446	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	184	VAL	0	-0.057	-0.014	24.128	0.007	0.007	0.000	0.000	0.000	0.000
194	A	185	GLU	-1	-0.824	-0.930	27.470	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	186	ASP	-1	-0.816	-0.930	25.477	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	187	ASP	-1	-0.918	-0.955	22.877	-0.087	-0.087	0.000	0.000	0.000	0.000
197	A	188	ALA	0	0.000	-0.001	21.808	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	189	MET	0	-0.054	-0.006	21.069	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	190	ASP	-1	-0.799	-0.907	16.512	-0.255	-0.255	0.000	0.000	0.000	0.000
200	A	191	ALA	0	0.003	0.013	16.973	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	192	GLU	-1	-0.723	-0.828	18.640	-0.110	-0.110	0.000	0.000	0.000	0.000
202	A	193	VAL	0	0.005	0.008	16.127	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	194	ALA	0	0.029	0.023	14.250	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	195	ALA	0	-0.052	-0.027	15.511	0.006	0.006	0.000	0.000	0.000	0.000
205	A	196	THR	0	-0.036	-0.044	18.249	0.017	0.017	0.000	0.000	0.000	0.000
206	A	197	ALA	0	0.059	0.031	14.375	0.008	0.008	0.000	0.000	0.000	0.000
207	A	198	LYS	1	0.959	0.978	14.929	0.060	0.060	0.000	0.000	0.000	0.000
208	A	199	ARG	1	0.768	0.853	15.891	0.123	0.123	0.000	0.000	0.000	0.000
209	A	200	ILE	0	0.031	0.021	18.513	0.013	0.013	0.000	0.000	0.000	0.000
210	A	201	ALA	0	0.002	0.003	14.223	0.007	0.007	0.000	0.000	0.000	0.000
211	A	202	ALA	0	-0.066	-0.024	16.330	0.014	0.014	0.000	0.000	0.000	0.000
212	A	203	GLY	0	0.001	0.003	18.358	0.020	0.020	0.000	0.000	0.000	0.000
213	A	204	ALA	0	0.007	-0.001	20.142	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	205	PRO	0	0.006	0.013	18.536	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	206	LEU	0	0.000	-0.004	20.671	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	207	ALA	0	0.007	0.011	23.905	0.001	0.001	0.000	0.000	0.000	0.000
217	A	208	ASN	0	-0.035	-0.020	20.001	0.012	0.012	0.000	0.000	0.000	0.000
218	A	209	ARG	1	0.905	0.967	17.880	0.210	0.210	0.000	0.000	0.000	0.000
219	A	210	TRP	0	-0.018	-0.019	24.387	0.001	0.001	0.000	0.000	0.000	0.000
220	A	211	HIS	0	0.013	0.001	27.408	0.003	0.003	0.000	0.000	0.000	0.000
221	A	212	LYS	1	0.828	0.928	23.124	0.180	0.180	0.000	0.000	0.000	0.000
222	A	213	ALA	0	0.008	0.005	27.615	0.003	0.003	0.000	0.000	0.000	0.000
223	A	214	PHE	0	0.003	-0.011	29.712	0.005	0.005	0.000	0.000	0.000	0.000
224	A	215	ILE	0	-0.008	-0.010	29.846	0.004	0.004	0.000	0.000	0.000	0.000
225	A	216	ALA	0	0.007	0.000	30.349	0.003	0.003	0.000	0.000	0.000	0.000
226	A	217	ARG	1	0.771	0.866	32.423	0.068	0.068	0.000	0.000	0.000	0.000
227	A	218	LEU	0	-0.033	-0.020	35.380	0.005	0.005	0.000	0.000	0.000	0.000
228	A	219	ASP	-1	-0.862	-0.887	35.215	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	220	ASP	-1	-0.842	-0.893	37.349	-0.062	-0.062	0.000	0.000	0.000	0.000
230	A	221	PRO	0	-0.053	-0.030	39.767	0.002	0.002	0.000	0.000	0.000	0.000
231	A	222	THR	0	-0.060	-0.046	42.504	0.005	0.005	0.000	0.000	0.000	0.000
232	A	223	PRO	0	-0.031	-0.023	42.683	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	224	VAL	0	-0.012	0.008	39.674	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	225	SER	0	-0.038	-0.050	42.076	0.003	0.003	0.000	0.000	0.000	0.000
235	A	226	GLU	-1	-0.936	-0.982	42.142	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	227	ALA	0	0.049	0.018	41.064	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	228	GLU	-1	-0.815	-0.854	38.038	-0.064	-0.064	0.000	0.000	0.000	0.000
238	A	229	LEU	0	0.002	-0.004	37.389	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	230	ASP	-1	-0.873	-0.943	38.284	-0.045	-0.045	0.000	0.000	0.000	0.000
240	A	231	GLU	-1	-0.876	-0.929	32.046	-0.075	-0.075	0.000	0.000	0.000	0.000
241	A	232	CYS	0	-0.063	-0.031	33.417	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	233	TYR	0	0.007	-0.002	34.599	0.002	0.002	0.000	0.000	0.000	0.000
243	A	234	ARG	1	0.844	0.927	31.863	0.066	0.066	0.000	0.000	0.000	0.000
244	A	235	PHE	0	0.002	0.002	29.704	0.001	0.001	0.000	0.000	0.000	0.000
245	A	236	LEU	0	-0.033	-0.009	30.685	0.003	0.003	0.000	0.000	0.000	0.000
246	A	237	ASP	-1	-0.918	-0.946	32.466	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	238	THR	0	-0.085	-0.037	26.831	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	239	LYS	1	0.883	0.888	23.506	0.041	0.041	0.000	0.000	0.000	0.000
249	A	240	ASP	-1	-0.766	-0.906	22.301	-0.077	-0.077	0.000	0.000	0.000	0.000
250	A	241	TYR	0	0.015	0.010	24.802	0.005	0.005	0.000	0.000	0.000	0.000
251	A	242	ALA	0	0.021	0.011	28.308	0.005	0.005	0.000	0.000	0.000	0.000
252	A	243	GLU	-1	-0.718	-0.823	22.735	0.010	0.010	0.000	0.000	0.000	0.000
253	A	244	GLY	0	0.002	0.002	25.907	0.005	0.005	0.000	0.000	0.000	0.000
254	A	245	LEU	0	-0.031	-0.016	26.724	0.005	0.005	0.000	0.000	0.000	0.000
255	A	246	ALA	0	-0.029	-0.011	27.942	0.004	0.004	0.000	0.000	0.000	0.000
256	A	247	ALA	0	-0.014	-0.009	25.023	0.006	0.006	0.000	0.000	0.000	0.000
257	A	248	PHE	0	0.033	0.022	26.962	0.004	0.004	0.000	0.000	0.000	0.000
258	A	249	ARG	1	0.928	0.958	29.459	0.012	0.012	0.000	0.000	0.000	0.000
259	A	250	ALA	0	0.004	0.008	28.626	0.002	0.002	0.000	0.000	0.000	0.000
260	A	251	LYS	1	0.812	0.912	29.106	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	252	ARG	1	0.824	0.896	21.990	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	253	LYS	1	0.925	0.945	16.772	0.004	0.004	0.000	0.000	0.000	0.000
263	A	254	PRO	0	0.023	0.019	21.794	0.011	0.011	0.000	0.000	0.000	0.000
264	A	255	VAL	0	-0.092	-0.058	16.896	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	256	PHE	0	-0.008	0.005	19.385	0.005	0.005	0.000	0.000	0.000	0.000
266	A	257	THR	0	-0.019	-0.037	18.024	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	258	ALA	0	0.020	0.019	18.967	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	259	GLU	-1	-0.784	-0.824	20.791	-0.051	-0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:GLY)