FMO DATABASE

FMODB ID: 8N98Y

Calculation Name: 1GQE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GQE

Chain ID: A

ChEMBL ID:

UniProt ID: P07012

Base Structure: X-ray

Registration Date: 2023-09-27

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	362
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5592741.352844
FMO2-HF: Nuclear repulsion	5448816.029628
FMO2-HF: Total energy	-143925.323215
FMO2-MP2: Total energy	-144344.748737

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.
-5.932	-1.638	3.659	-2.57	-5.383	-0.018

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 : -0.029 / q_NPA : -0.027

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	PRO	0	0.008	-0.019	2.712	-3.474	-0.887	0.680	-1.299	-1.968	-0.006
4	A	7	VAL	0	0.059	0.034	4.623	-0.060	0.112	-0.001	-0.007	-0.164	0.000
5	A	8	ASN	0	0.026	0.006	2.438	-0.196	0.184	0.713	-0.264	-0.830	-0.001
6	A	9	ASN	0	-0.036	-0.021	2.543	-2.330	-1.236	2.268	-0.984	-2.377	-0.011
7	A	10	ARG	1	0.815	0.890	4.611	0.974	1.035	-0.001	-0.016	-0.044	0.000
8	A	11	ILE	0	0.047	0.032	7.337	0.172	0.172	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.024	0.001	6.405	0.285	0.285	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.872	-0.937	8.271	-0.569	-0.569	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.033	0.010	10.508	0.145	0.145	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.010	-0.008	11.114	0.124	0.124	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.931	-0.961	10.583	-0.737	-0.737	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.726	0.842	13.951	0.583	0.583	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.052	-0.027	16.117	0.066	0.066	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.848	-0.920	16.305	-0.335	-0.335	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.068	-0.031	18.104	0.043	0.043	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.033	-0.014	20.340	0.035	0.035	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.861	0.910	17.837	0.333	0.333	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.013	0.006	23.030	0.021	0.021	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.049	-0.040	24.489	0.015	0.015	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.000	-0.001	26.092	0.014	0.014	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.922	-0.943	28.091	-0.135	-0.135	0.000	0.000	0.000	0.000
24	A	27	TYR	0	-0.044	-0.051	25.860	0.011	0.011	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.890	-0.951	27.959	-0.145	-0.145	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.006	0.003	30.205	0.009	0.009	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.849	0.907	30.679	0.150	0.150	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.940	0.976	30.080	0.112	0.112	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-1.000	-0.996	32.357	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.775	0.840	35.543	0.089	0.089	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.002	0.000	32.841	0.006	0.006	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.904	-0.952	35.812	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.903	-0.935	38.035	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.028	-0.018	39.429	0.005	0.005	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.018	-0.014	37.037	0.007	0.007	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.012	0.015	40.973	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.849	-0.902	43.757	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.056	-0.033	41.989	0.003	0.003	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.995	-0.972	43.069	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.113	-0.058	46.274	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	PRO	0	0.013	-0.018	49.976	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.915	-0.959	52.281	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.048	0.045	48.106	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	TRP	0	-0.032	-0.026	47.236	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	ASN	0	-0.060	-0.022	52.849	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.927	-0.963	53.363	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.040	-0.031	52.255	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.925	-0.955	50.645	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.855	0.910	46.458	0.061	0.061	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.033	0.015	47.487	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.037	-0.018	46.086	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.011	-0.003	44.657	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.013	0.004	43.059	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.002	-0.001	41.541	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.806	0.905	39.138	0.089	0.089	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.809	-0.878	38.548	-0.092	-0.092	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.913	0.952	37.058	0.072	0.072	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.045	-0.022	35.474	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.039	-0.054	33.860	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.027	-0.011	32.448	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.817	-0.914	31.212	-0.108	-0.108	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.052	-0.022	29.573	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.075	-0.030	27.118	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.021	-0.004	26.313	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.817	-0.907	26.451	-0.135	-0.135	0.000	0.000	0.000	0.000
66	A	69	THR	0	-0.102	-0.058	23.204	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.007	-0.012	21.445	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.836	-0.878	21.450	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.009	-0.012	21.758	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	73	MET	0	-0.029	0.011	15.826	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.795	0.893	16.965	0.237	0.237	0.000	0.000	0.000	0.000
72	A	75	GLN	0	0.011	0.002	16.946	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.052	0.025	17.525	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.014	-0.011	12.247	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.872	-0.911	12.504	-0.301	-0.301	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.896	-0.947	13.674	-0.146	-0.146	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.008	-0.005	11.135	0.018	0.018	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.056	-0.045	9.391	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.003	0.005	10.153	0.061	0.061	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.001	-0.008	12.825	0.077	0.077	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.018	-0.009	8.288	0.040	0.040	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.984	-0.980	9.375	0.302	0.302	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.001	0.004	10.326	0.127	0.127	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.004	-0.007	12.532	0.056	0.056	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.038	-0.025	7.501	0.088	0.088	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-1.017	-1.000	10.777	0.598	0.598	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.096	-0.049	12.592	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.988	-0.985	13.917	0.417	0.417	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.895	-0.913	14.990	0.060	0.060	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.895	-0.971	15.371	0.132	0.132	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.996	-0.993	16.714	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.019	-0.009	16.040	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.015	-0.010	8.910	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	97	ASN	0	-0.109	-0.079	14.316	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.944	-0.960	16.500	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.031	0.016	13.375	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.036	-0.030	11.417	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.001	0.009	13.999	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.939	-0.968	16.665	-0.178	-0.178	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.041	-0.024	10.298	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.847	-0.905	14.814	-0.415	-0.415	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.010	0.013	16.767	0.007	0.007	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.035	-0.025	15.794	0.011	0.011	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.815	-0.898	14.529	-0.544	-0.544	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.956	-0.972	17.222	-0.206	-0.206	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.883	0.938	20.735	0.208	0.208	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.005	-0.006	16.666	0.019	0.019	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.029	0.013	19.772	0.012	0.012	0.000	0.000	0.000	0.000
109	A	112	GLN	0	-0.017	-0.004	21.293	0.030	0.030	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.011	0.003	23.697	0.016	0.016	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.800	-0.900	19.303	-0.359	-0.359	0.000	0.000	0.000	0.000
112	A	115	PHE	0	-0.042	-0.029	24.065	0.012	0.012	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.875	0.957	27.380	0.165	0.165	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.887	0.957	23.509	0.244	0.244	0.000	0.000	0.000	0.000
115	A	118	MET	0	-0.080	-0.043	28.077	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.061	-0.024	31.020	0.010	0.010	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.014	0.006	33.801	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	GLY	0	-0.033	-0.003	36.093	0.005	0.005	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.859	-0.955	38.977	-0.090	-0.090	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.020	-0.038	41.369	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.800	-0.865	36.323	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	125	SER	0	0.012	-0.005	36.826	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.017	0.003	37.816	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.801	-0.888	40.121	-0.088	-0.088	0.000	0.000	0.000	0.000
125	A	128	CYS	0	-0.076	-0.035	40.819	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	TYR	0	-0.028	-0.032	43.521	0.003	0.003	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.003	0.005	42.093	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.778	-0.842	45.519	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.025	-0.015	44.762	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.046	-0.029	48.717	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.002	0.007	51.375	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.036	0.022	52.650	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.039	-0.034	54.284	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	GLY	0	0.014	-0.012	55.575	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.023	-0.011	56.598	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.065	0.023	56.073	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.728	-0.804	51.415	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.036	-0.014	52.106	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	GLN	0	0.040	0.014	51.784	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.804	-0.877	49.980	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	144	TRP	0	-0.009	-0.019	42.680	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.021	0.007	47.082	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.014	-0.003	47.532	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	MET	0	-0.061	-0.029	44.127	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.001	-0.003	42.272	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	149	GLH	0	-0.012	-0.040	42.779	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.814	0.889	39.879	0.065	0.065	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.070	-0.019	37.059	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.013	-0.048	38.320	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.000	0.011	39.010	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.881	0.930	36.891	0.075	0.075	0.000	0.000	0.000	0.000
152	A	155	TRP	0	-0.009	-0.011	32.023	0.002	0.002	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.016	0.016	34.329	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.953	-0.965	35.514	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.108	-0.067	31.257	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.844	0.896	29.832	0.144	0.144	0.000	0.000	0.000	0.000
157	A	160	GLY	0	-0.014	0.011	32.034	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.080	-0.035	33.646	0.004	0.004	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.954	0.970	36.870	0.089	0.089	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.001	-0.012	40.270	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.895	-0.942	42.998	-0.052	-0.052	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.012	0.005	46.791	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	ILE	0	0.003	-0.001	49.172	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.822	-0.903	51.700	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.840	-0.889	50.847	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	169	SER	0	-0.022	-0.007	53.998	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.886	-0.950	54.840	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	171	GLY	0	-0.052	-0.035	56.044	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.872	-0.925	57.644	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.069	-0.037	58.439	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.007	-0.008	54.112	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.024	0.010	51.958	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.020	0.029	49.434	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.776	0.862	53.499	0.037	0.037	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.062	-0.052	52.594	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.045	0.025	48.318	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.035	-0.014	49.315	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.028	-0.024	44.083	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.907	0.967	45.183	0.066	0.066	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.024	-0.024	39.104	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	SER	0	-0.002	-0.020	40.943	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.025	0.008	36.969	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.783	-0.860	33.261	-0.112	-0.112	0.000	0.000	0.000	0.000
184	A	187	TYR	0	0.000	-0.005	33.427	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.006	0.024	35.371	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.017	-0.041	37.303	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.007	0.001	35.784	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	TRP	0	-0.027	-0.010	27.634	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.006	0.000	34.615	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.862	0.902	36.232	0.119	0.119	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.021	-0.004	35.858	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.750	-0.817	37.146	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.007	0.008	39.850	0.005	0.005	0.000	0.000	0.000	0.000
194	A	197	GLY	0	0.030	0.020	43.158	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	VAL	0	-0.095	-0.058	45.229	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	HIS	0	0.070	0.059	40.374	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	ARG	1	0.889	0.939	44.606	0.063	0.063	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.041	0.036	44.717	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.060	-0.037	45.820	0.003	0.003	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.768	0.840	46.201	0.047	0.047	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.905	0.953	48.266	0.041	0.041	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.007	-0.016	50.590	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	PRO	0	-0.023	-0.002	51.028	0.002	0.002	0.000	0.000	0.000	0.000
204	A	207	PHE	0	-0.002	-0.009	52.811	0.002	0.002	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.853	-0.906	56.370	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	209	SER	0	0.009	0.009	57.742	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	GLY	0	-0.036	-0.010	58.969	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.032	0.013	54.982	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.892	0.949	54.630	0.036	0.036	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.812	0.876	46.860	0.050	0.050	0.000	0.000	0.000	0.000
211	A	214	HIS	0	-0.038	-0.046	51.853	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	THR	0	-0.035	-0.026	49.723	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	216	SER	0	0.001	0.002	49.981	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	PHE	0	-0.052	-0.032	49.218	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.071	0.043	47.728	0.004	0.004	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.025	-0.005	47.739	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.024	0.024	44.143	0.002	0.002	0.000	0.000	0.000	0.000
218	A	221	PHE	0	-0.014	-0.015	46.012	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	VAL	0	0.021	0.013	41.291	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	TYR	0	-0.047	-0.050	44.616	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.039	0.024	43.463	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.806	-0.885	44.874	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.007	-0.006	45.956	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.783	-0.865	48.312	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.844	-0.940	49.559	-0.061	-0.061	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.914	-0.931	46.203	-0.075	-0.075	0.000	0.000	0.000	0.000
227	A	230	ILE	0	-0.067	-0.032	49.070	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.941	-0.964	52.030	-0.052	-0.052	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.035	-0.025	54.812	0.002	0.002	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.889	-0.922	56.787	-0.046	-0.046	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.032	-0.028	57.696	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	ASN	0	-0.027	-0.019	61.460	0.002	0.002	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.033	-0.005	65.224	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.044	-0.013	66.968	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.878	-0.924	64.623	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	239	LEU	0	-0.018	-0.014	61.406	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.875	0.948	65.079	0.037	0.037	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.013	-0.011	64.058	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.887	-0.945	64.961	-0.034	-0.034	0.000	0.000	0.000	0.000
240	A	243	VAL	0	-0.015	0.001	64.688	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	244	TYR	0	-0.071	-0.055	58.581	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.897	0.916	64.198	0.029	0.029	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.040	0.025	59.027	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	SER	0	0.000	-0.018	58.558	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.067	0.050	57.818	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.029	0.017	56.481	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.002	0.003	58.596	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	GLY	0	-0.043	-0.030	61.503	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	GLN	0	0.094	0.040	62.737	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	HIS	0	0.007	0.011	64.083	0.001	0.001	0.000	0.000	0.000	0.000
251	A	254	VAL	0	-0.035	-0.022	65.032	0.000	0.000	0.000	0.000	0.000	0.000
252	A	255	ASN	0	-0.002	-0.025	61.596	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.958	1.002	65.183	0.025	0.025	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.045	-0.037	68.029	0.000	0.000	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.910	-0.888	61.284	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	259	SER	0	-0.043	-0.034	63.359	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.044	0.044	60.235	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	261	VAL	0	-0.034	-0.017	60.335	0.001	0.001	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.872	0.938	59.900	0.037	0.037	0.000	0.000	0.000	0.000
260	A	263	ILE	0	0.009	0.009	59.497	0.002	0.002	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.017	-0.013	60.326	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.058	0.006	60.215	0.002	0.002	0.000	0.000	0.000	0.000
263	A	266	ILE	0	-0.039	-0.024	62.168	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	PRO	0	-0.014	0.000	62.682	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	THR	0	0.004	0.006	58.444	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	GLY	0	-0.031	0.000	60.541	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	ILE	0	-0.015	0.003	54.405	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	VAL	0	0.009	-0.002	57.458	0.002	0.002	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.010	-0.001	54.570	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	273	GLN	0	0.037	0.012	55.534	0.004	0.004	0.000	0.000	0.000	0.000
271	A	274	CYS	0	0.003	0.029	55.122	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	275	GLN	0	-0.053	-0.052	55.675	0.002	0.002	0.000	0.000	0.000	0.000
273	A	276	ASN	0	0.014	0.012	51.341	0.002	0.002	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.750	-0.838	55.010	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	278	ARG	1	0.932	0.960	57.137	0.034	0.034	0.000	0.000	0.000	0.000
276	A	279	SER	0	-0.075	-0.040	60.147	0.002	0.002	0.000	0.000	0.000	0.000
277	A	280	GLN	0	0.064	0.024	60.939	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	281	HIS	0	-0.010	-0.020	61.158	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	LYS	1	0.878	0.937	55.347	0.042	0.042	0.000	0.000	0.000	0.000
280	A	283	ASN	0	0.064	0.019	57.647	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.872	0.943	58.259	0.039	0.039	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.867	-0.942	57.701	-0.042	-0.042	0.000	0.000	0.000	0.000
283	A	286	GLN	0	0.010	-0.009	51.145	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.034	0.014	54.485	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	288	MET	0	-0.028	-0.027	56.445	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.842	0.920	51.566	0.055	0.055	0.000	0.000	0.000	0.000
287	A	290	GLN	0	0.035	0.018	51.289	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	291	MET	0	-0.051	-0.015	52.881	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.854	0.917	53.940	0.050	0.050	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.039	0.033	49.295	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.789	0.888	50.433	0.054	0.054	0.000	0.000	0.000	0.000
292	A	295	LEU	0	-0.025	-0.020	52.108	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	296	TYR	0	0.037	0.039	46.935	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.806	-0.883	46.066	-0.079	-0.079	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.047	-0.030	49.450	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.875	-0.955	52.201	-0.055	-0.055	0.000	0.000	0.000	0.000
297	A	300	MET	0	-0.028	-0.003	44.641	0.001	0.001	0.000	0.000	0.000	0.000
298	A	301	GLN	0	-0.082	-0.052	47.839	0.000	0.000	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.941	0.970	49.481	0.054	0.054	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.850	0.906	49.332	0.060	0.060	0.000	0.000	0.000	0.000
301	A	304	ASN	0	0.008	-0.008	45.006	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.006	0.024	47.882	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	306	GLU	-1	-0.856	-0.908	50.425	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	307	LYS	1	0.847	0.926	45.455	0.080	0.080	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.066	-0.032	44.231	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.024	0.000	47.979	0.001	0.001	0.000	0.000	0.000	0.000
307	A	310	MET	0	-0.075	-0.050	48.845	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	311	GLU	-1	-0.924	-0.950	52.201	-0.055	-0.055	0.000	0.000	0.000	0.000
309	A	312	ASP	-1	-0.899	-0.944	54.827	-0.050	-0.050	0.000	0.000	0.000	0.000
310	A	313	ASN	0	-0.125	-0.082	58.233	0.001	0.001	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.962	1.002	48.960	0.068	0.068	0.000	0.000	0.000	0.000
312	A	315	SER	0	-0.049	-0.037	54.023	0.001	0.001	0.000	0.000	0.000	0.000
313	A	316	ASP	-1	-0.862	-0.927	52.336	-0.064	-0.064	0.000	0.000	0.000	0.000
314	A	317	ILE	0	-0.038	-0.023	46.435	0.000	0.000	0.000	0.000	0.000	0.000
315	A	318	GLY	0	-0.004	0.013	49.884	0.000	0.000	0.000	0.000	0.000	0.000
316	A	319	TRP	0	0.046	0.010	47.102	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.005	0.002	47.282	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	321	SER	0	-0.002	0.007	45.344	0.002	0.002	0.000	0.000	0.000	0.000
319	A	322	GLN	0	0.000	-0.012	45.754	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	323	ILE	0	0.028	0.021	40.004	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	324	ARG	1	0.749	0.846	36.693	0.099	0.099	0.000	0.000	0.000	0.000
322	A	325	SER	0	-0.054	-0.021	40.590	0.006	0.006	0.000	0.000	0.000	0.000
323	A	326	TYR	0	0.034	-0.022	39.439	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	327	VAL	0	-0.001	-0.009	41.423	0.005	0.005	0.000	0.000	0.000	0.000
325	A	328	LEU	0	0.079	0.031	41.451	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	329	ASP	-1	-0.882	-0.904	42.644	-0.050	-0.050	0.000	0.000	0.000	0.000
327	A	330	ASP	-1	-0.830	-0.893	41.440	-0.065	-0.065	0.000	0.000	0.000	0.000
328	A	331	SER	0	-0.032	-0.004	37.026	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	332	ARG	1	0.747	0.848	36.961	0.073	0.073	0.000	0.000	0.000	0.000
330	A	333	ILE	0	-0.020	0.020	36.484	0.004	0.004	0.000	0.000	0.000	0.000
331	A	334	LYS	1	0.836	0.907	34.923	0.099	0.099	0.000	0.000	0.000	0.000
332	A	335	ASP	-1	-0.722	-0.835	35.415	-0.104	-0.104	0.000	0.000	0.000	0.000
333	A	336	LEU	0	-0.084	-0.058	37.298	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	337	ARG	1	0.814	0.904	37.378	0.105	0.105	0.000	0.000	0.000	0.000
335	A	338	THR	0	0.034	0.011	32.710	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	339	GLY	0	-0.025	0.005	33.404	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	340	VAL	0	0.018	0.015	29.983	0.001	0.001	0.000	0.000	0.000	0.000
338	A	341	GLU	-1	-0.821	-0.912	31.661	-0.087	-0.087	0.000	0.000	0.000	0.000
339	A	342	THR	0	0.021	0.022	30.633	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	343	ARG	1	0.849	0.882	32.240	0.089	0.089	0.000	0.000	0.000	0.000
341	A	344	ASN	0	0.031	0.037	30.956	0.012	0.012	0.000	0.000	0.000	0.000
342	A	345	THR	0	0.019	-0.011	33.818	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	346	GLN	0	0.039	0.021	36.316	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.069	0.034	31.911	0.001	0.001	0.000	0.000	0.000	0.000
345	A	348	VAL	0	-0.003	0.002	33.327	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	349	LEU	0	-0.009	-0.008	35.286	0.001	0.001	0.000	0.000	0.000	0.000
347	A	350	ASP	-1	-0.850	-0.898	35.804	-0.069	-0.069	0.000	0.000	0.000	0.000
348	A	351	GLY	0	0.059	0.036	35.441	0.000	0.000	0.000	0.000	0.000	0.000
349	A	352	SER	0	-0.018	-0.009	30.699	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	353	LEU	0	0.020	-0.010	32.314	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	354	ASP	-1	-0.728	-0.825	27.864	-0.156	-0.156	0.000	0.000	0.000	0.000
352	A	355	GLN	0	-0.027	-0.015	27.879	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	356	PHE	0	-0.046	-0.040	28.886	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	357	ILE	0	0.038	0.024	31.856	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	358	GLU	-1	-0.776	-0.878	24.830	-0.230	-0.230	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.048	-0.032	28.984	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	360	SER	0	-0.052	-0.047	29.891	0.005	0.005	0.000	0.000	0.000	0.000
358	A	361	LEU	0	0.005	0.009	30.608	0.003	0.003	0.000	0.000	0.000	0.000
359	A	362	LYS	1	0.852	0.930	24.341	0.228	0.228	0.000	0.000	0.000	0.000
360	A	363	ALA	0	-0.084	-0.030	29.728	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	364	GLY	0	-0.017	0.000	32.707	0.007	0.007	0.000	0.000	0.000	0.000
362	A	365	LEU	0	-0.040	-0.016	34.703	0.006	0.006	0.000	0.000	0.000	0.000

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