FMO DATABASE

FMODB ID: 76Z8K

Calculation Name: 2QZ9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QZ9

Chain ID: B

ChEMBL ID:

UniProt ID: P23247

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5159723.416784
FMO2-HF: Nuclear repulsion	5029085.690692
FMO2-HF: Total energy	-130637.726092
FMO2-MP2: Total energy	-131018.9188

3D Structure Molmil

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(B:4:GLN)

Summations of interaction energy for fragment #1(B:4: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.
-14.008	-8.478	1.944	-2.522	-4.954	-0.01

Interaction energy analysis for fragmet #1(B:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.046

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	B	6	PHE	0	0.007	0.002	2.892	-3.238	0.819	1.912	-1.898	-4.071	-0.007
4	B	7	ASN	0	0.019	0.031	5.497	-0.237	-0.237	0.000	0.000	0.000	0.000
5	B	8	VAL	0	0.008	0.006	9.143	0.111	0.111	0.000	0.000	0.000	0.000
6	B	9	ALA	0	0.018	0.006	11.488	0.057	0.057	0.000	0.000	0.000	0.000
7	B	10	ILE	0	0.002	0.008	15.207	-0.051	-0.051	0.000	0.000	0.000	0.000
8	B	11	PHE	0	-0.014	0.004	18.077	0.045	0.045	0.000	0.000	0.000	0.000
9	B	12	GLY	0	0.011	-0.020	21.041	-0.017	-0.017	0.000	0.000	0.000	0.000
10	B	13	ALA	0	-0.016	-0.012	21.430	-0.019	-0.019	0.000	0.000	0.000	0.000
11	B	14	THR	0	-0.004	0.006	23.109	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	15	GLY	0	-0.020	-0.005	26.341	0.008	0.008	0.000	0.000	0.000	0.000
13	B	16	ALA	0	0.018	-0.006	26.197	-0.017	-0.017	0.000	0.000	0.000	0.000
14	B	17	VAL	0	0.039	0.031	22.867	-0.021	-0.021	0.000	0.000	0.000	0.000
15	B	18	GLY	0	0.042	0.019	21.881	-0.043	-0.043	0.000	0.000	0.000	0.000
16	B	19	GLU	-1	-0.835	-0.917	21.433	-0.249	-0.249	0.000	0.000	0.000	0.000
17	B	20	THR	0	0.042	0.013	22.525	-0.026	-0.026	0.000	0.000	0.000	0.000
18	B	21	MET	0	-0.039	-0.017	18.239	-0.042	-0.042	0.000	0.000	0.000	0.000
19	B	22	LEU	0	-0.026	0.003	17.676	-0.094	-0.094	0.000	0.000	0.000	0.000
20	B	23	GLU	-1	-0.976	-0.994	17.903	-0.473	-0.473	0.000	0.000	0.000	0.000
21	B	24	VAL	0	0.048	0.020	16.965	-0.060	-0.060	0.000	0.000	0.000	0.000
22	B	25	LEU	0	-0.041	-0.016	12.262	-0.131	-0.131	0.000	0.000	0.000	0.000
23	B	26	GLN	0	-0.015	0.012	13.527	-0.136	-0.136	0.000	0.000	0.000	0.000
24	B	27	GLU	-1	-0.892	-0.931	14.823	-0.702	-0.702	0.000	0.000	0.000	0.000
25	B	28	ARG	1	0.793	0.878	14.202	1.312	1.312	0.000	0.000	0.000	0.000
26	B	29	GLU	-1	-0.989	-0.976	10.743	-1.566	-1.566	0.000	0.000	0.000	0.000
27	B	30	PHE	0	0.020	0.002	7.881	-0.584	-0.584	0.000	0.000	0.000	0.000
28	B	31	PRO	0	0.003	0.006	4.765	0.222	0.363	-0.001	-0.032	-0.107	0.000
29	B	32	VAL	0	-0.056	-0.037	6.318	-0.609	-0.609	0.000	0.000	0.000	0.000
30	B	33	ASP	-1	-0.982	-0.984	6.793	0.503	0.503	0.000	0.000	0.000	0.000
31	B	34	GLU	-1	-0.949	-0.987	8.564	0.328	0.328	0.000	0.000	0.000	0.000
32	B	35	LEU	0	-0.027	-0.015	11.771	-0.035	-0.035	0.000	0.000	0.000	0.000
33	B	36	PHE	0	0.012	0.003	13.031	0.055	0.055	0.000	0.000	0.000	0.000
34	B	37	LEU	0	-0.020	-0.013	16.710	-0.044	-0.044	0.000	0.000	0.000	0.000
35	B	38	LEU	0	0.033	0.026	18.589	0.034	0.034	0.000	0.000	0.000	0.000
36	B	39	ALA	0	-0.009	-0.017	22.074	-0.039	-0.039	0.000	0.000	0.000	0.000
37	B	40	SER	0	-0.034	-0.023	25.621	0.020	0.020	0.000	0.000	0.000	0.000
38	B	41	GLU	-1	-0.775	-0.889	28.839	0.067	0.067	0.000	0.000	0.000	0.000
39	B	42	ARG	1	0.937	0.969	30.926	0.038	0.038	0.000	0.000	0.000	0.000
40	B	43	SER	0	-0.080	-0.040	28.808	-0.016	-0.016	0.000	0.000	0.000	0.000
41	B	44	GLU	-1	-0.880	-0.933	27.970	0.033	0.033	0.000	0.000	0.000	0.000
42	B	45	GLY	0	-0.042	-0.010	27.899	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	46	LYS	1	0.907	0.958	27.283	0.075	0.075	0.000	0.000	0.000	0.000
44	B	47	THR	0	-0.037	-0.027	25.400	0.005	0.005	0.000	0.000	0.000	0.000
45	B	48	TYR	0	-0.003	-0.008	22.468	0.003	0.003	0.000	0.000	0.000	0.000
46	B	49	ARG	1	0.855	0.912	22.045	0.212	0.212	0.000	0.000	0.000	0.000
47	B	50	PHE	0	0.103	0.047	13.163	0.020	0.020	0.000	0.000	0.000	0.000
48	B	51	ASN	0	0.093	0.039	12.485	0.101	0.101	0.000	0.000	0.000	0.000
49	B	52	GLY	0	-0.056	-0.025	16.356	0.059	0.059	0.000	0.000	0.000	0.000
50	B	53	LYS	1	0.924	0.963	16.350	0.151	0.151	0.000	0.000	0.000	0.000
51	B	54	THR	0	-0.023	-0.010	19.964	-0.045	-0.045	0.000	0.000	0.000	0.000
52	B	55	VAL	0	0.046	0.040	18.165	0.045	0.045	0.000	0.000	0.000	0.000
53	B	56	ARG	1	0.950	0.960	21.438	-0.056	-0.056	0.000	0.000	0.000	0.000
54	B	57	VAL	0	-0.028	-0.006	22.608	0.010	0.010	0.000	0.000	0.000	0.000
55	B	58	GLN	0	-0.004	-0.013	20.167	0.045	0.045	0.000	0.000	0.000	0.000
56	B	59	ASN	0	0.073	0.019	24.494	-0.025	-0.025	0.000	0.000	0.000	0.000
57	B	60	VAL	0	-0.016	-0.007	22.471	0.021	0.021	0.000	0.000	0.000	0.000
58	B	61	GLU	-1	-0.970	-0.990	24.274	0.138	0.138	0.000	0.000	0.000	0.000
59	B	62	GLU	-1	-0.989	-0.995	25.657	0.152	0.152	0.000	0.000	0.000	0.000
60	B	63	PHE	0	-0.050	-0.013	16.017	0.019	0.019	0.000	0.000	0.000	0.000
61	B	64	ASP	-1	-0.844	-0.904	18.754	0.625	0.625	0.000	0.000	0.000	0.000
62	B	65	TRP	0	0.011	-0.029	16.640	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.030	-0.018	14.784	0.086	0.086	0.000	0.000	0.000	0.000
64	B	67	GLN	0	-0.082	-0.028	13.361	0.185	0.185	0.000	0.000	0.000	0.000
65	B	68	VAL	0	-0.018	-0.020	11.195	-0.093	-0.093	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.068	0.046	6.537	-0.596	-0.596	0.000	0.000	0.000	0.000
67	B	70	ILE	0	0.024	0.012	7.902	-0.051	-0.051	0.000	0.000	0.000	0.000
68	B	71	ALA	0	-0.006	0.005	11.327	-0.068	-0.068	0.000	0.000	0.000	0.000
69	B	72	LEU	0	0.006	0.012	14.051	-0.040	-0.040	0.000	0.000	0.000	0.000
70	B	73	PHE	0	0.000	-0.006	17.018	0.045	0.045	0.000	0.000	0.000	0.000
71	B	74	SER	0	0.014	-0.013	20.622	-0.044	-0.044	0.000	0.000	0.000	0.000
72	B	75	ALA	0	-0.005	0.010	23.685	0.000	0.000	0.000	0.000	0.000	0.000
73	B	76	GLY	0	0.020	-0.001	26.231	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	77	GLY	0	0.023	0.009	27.698	0.012	0.012	0.000	0.000	0.000	0.000
75	B	78	GLU	-1	-0.895	-0.948	28.635	-0.023	-0.023	0.000	0.000	0.000	0.000
76	B	79	LEU	0	-0.036	-0.022	26.682	0.020	0.020	0.000	0.000	0.000	0.000
77	B	80	SER	0	-0.016	-0.048	23.889	0.027	0.027	0.000	0.000	0.000	0.000
78	B	81	ALA	0	-0.008	0.002	25.008	0.024	0.024	0.000	0.000	0.000	0.000
79	B	82	LYS	1	0.881	0.952	27.273	-0.097	-0.097	0.000	0.000	0.000	0.000
80	B	83	TRP	0	0.050	-0.004	22.782	0.025	0.025	0.000	0.000	0.000	0.000
81	B	84	ALA	0	0.002	0.024	20.835	0.033	0.033	0.000	0.000	0.000	0.000
82	B	85	PRO	0	0.011	-0.001	20.445	0.048	0.048	0.000	0.000	0.000	0.000
83	B	86	ILE	0	0.002	0.013	21.663	0.039	0.039	0.000	0.000	0.000	0.000
84	B	87	ALA	0	0.006	-0.001	17.482	0.058	0.058	0.000	0.000	0.000	0.000
85	B	88	ALA	0	0.013	0.000	16.912	0.099	0.099	0.000	0.000	0.000	0.000
86	B	89	GLU	-1	-1.001	-0.996	17.264	0.446	0.446	0.000	0.000	0.000	0.000
87	B	90	ALA	0	-0.092	-0.035	17.027	0.070	0.070	0.000	0.000	0.000	0.000
88	B	91	GLY	0	-0.034	-0.017	13.410	0.143	0.143	0.000	0.000	0.000	0.000
89	B	92	VAL	0	-0.052	-0.002	12.114	0.158	0.158	0.000	0.000	0.000	0.000
90	B	93	VAL	0	0.004	-0.002	11.366	-0.069	-0.069	0.000	0.000	0.000	0.000
91	B	94	VAL	0	-0.020	-0.013	13.650	-0.131	-0.131	0.000	0.000	0.000	0.000
92	B	95	ILE	0	0.000	0.006	13.519	-0.030	-0.030	0.000	0.000	0.000	0.000
93	B	96	ASP	-1	-0.763	-0.848	17.383	-0.113	-0.113	0.000	0.000	0.000	0.000
94	B	97	ASN	0	0.013	0.002	21.035	-0.045	-0.045	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.065	-0.052	23.247	0.023	0.023	0.000	0.000	0.000	0.000
96	B	99	SER	0	-0.017	-0.045	26.281	-0.009	-0.009	0.000	0.000	0.000	0.000
97	B	100	HIS	0	-0.050	-0.016	27.265	0.005	0.005	0.000	0.000	0.000	0.000
98	B	101	PHE	0	0.048	0.030	24.006	0.016	0.016	0.000	0.000	0.000	0.000
99	B	102	ARG	1	0.842	0.951	26.393	0.209	0.209	0.000	0.000	0.000	0.000
100	B	103	TYR	0	-0.027	-0.031	27.588	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	104	ASP	-1	-0.839	-0.904	26.513	0.002	0.002	0.000	0.000	0.000	0.000
102	B	105	TYR	0	-0.056	-0.046	26.439	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	106	ASP	-1	-0.846	-0.914	24.102	0.038	0.038	0.000	0.000	0.000	0.000
104	B	107	ILE	0	-0.017	0.009	21.370	0.019	0.019	0.000	0.000	0.000	0.000
105	B	108	PRO	0	0.015	0.029	18.313	-0.026	-0.026	0.000	0.000	0.000	0.000
106	B	109	LEU	0	-0.015	-0.013	21.401	0.004	0.004	0.000	0.000	0.000	0.000
107	B	110	VAL	0	0.007	0.002	17.723	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	111	VAL	0	0.033	0.008	21.004	-0.008	-0.008	0.000	0.000	0.000	0.000
109	B	112	PRO	0	-0.012	0.001	17.163	0.010	0.010	0.000	0.000	0.000	0.000
110	B	113	GLU	-1	-0.752	-0.870	18.953	-0.725	-0.725	0.000	0.000	0.000	0.000
111	B	114	VAL	0	-0.067	-0.035	21.696	0.036	0.036	0.000	0.000	0.000	0.000
112	B	115	ASN	0	0.043	0.006	21.750	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	116	PRO	0	0.038	0.033	16.390	0.019	0.019	0.000	0.000	0.000	0.000
114	B	117	GLU	-1	-0.894	-0.965	16.321	-0.498	-0.498	0.000	0.000	0.000	0.000
115	B	118	ALA	0	-0.005	-0.002	17.774	0.059	0.059	0.000	0.000	0.000	0.000
116	B	119	ILE	0	-0.002	0.001	12.916	0.076	0.076	0.000	0.000	0.000	0.000
117	B	120	ALA	0	-0.006	0.005	14.327	0.089	0.089	0.000	0.000	0.000	0.000
118	B	121	GLU	-1	-0.937	-0.973	15.383	0.058	0.058	0.000	0.000	0.000	0.000
119	B	122	PHE	0	-0.053	-0.037	10.907	0.074	0.074	0.000	0.000	0.000	0.000
120	B	123	ARG	1	0.913	0.956	10.059	-0.490	-0.490	0.000	0.000	0.000	0.000
121	B	124	ASN	0	-0.078	-0.025	16.449	0.087	0.087	0.000	0.000	0.000	0.000
122	B	125	ARG	1	0.846	0.917	19.474	-0.067	-0.067	0.000	0.000	0.000	0.000
123	B	126	ASN	0	0.003	0.013	14.430	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	127	ILE	0	-0.030	-0.009	16.725	-0.020	-0.020	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.014	0.009	14.422	-0.022	-0.022	0.000	0.000	0.000	0.000
126	B	129	ALA	0	-0.003	0.004	18.820	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	130	ASN	0	-0.015	-0.014	21.119	-0.082	-0.082	0.000	0.000	0.000	0.000
128	B	131	PRO	0	0.012	0.002	22.607	0.048	0.048	0.000	0.000	0.000	0.000
129	B	132	ASN	0	-0.067	-0.045	25.865	-0.017	-0.017	0.000	0.000	0.000	0.000
130	B	133	CYS	0	-0.017	0.008	28.230	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	134	SER	0	0.006	-0.011	29.211	-0.019	-0.019	0.000	0.000	0.000	0.000
132	B	135	THR	0	0.027	0.020	29.116	0.005	0.005	0.000	0.000	0.000	0.000
133	B	136	ILE	0	-0.020	0.001	24.605	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	137	GLN	0	-0.020	-0.024	27.409	-0.028	-0.028	0.000	0.000	0.000	0.000
135	B	138	MET	0	0.017	0.023	29.290	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	139	LEU	0	-0.011	-0.020	27.796	0.002	0.002	0.000	0.000	0.000	0.000
137	B	140	VAL	0	0.001	0.003	24.792	-0.011	-0.011	0.000	0.000	0.000	0.000
138	B	141	ALA	0	-0.015	-0.010	27.460	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	142	LEU	0	-0.026	-0.018	30.884	0.009	0.009	0.000	0.000	0.000	0.000
140	B	143	LYS	1	0.865	0.954	25.180	0.401	0.401	0.000	0.000	0.000	0.000
141	B	144	PRO	0	0.039	0.014	28.742	0.014	0.014	0.000	0.000	0.000	0.000
142	B	145	ILE	0	-0.003	-0.012	30.765	0.016	0.016	0.000	0.000	0.000	0.000
143	B	146	TYR	0	-0.068	-0.033	30.537	0.017	0.017	0.000	0.000	0.000	0.000
144	B	147	ASP	-1	-0.803	-0.900	28.038	-0.341	-0.341	0.000	0.000	0.000	0.000
145	B	148	ALA	0	-0.071	-0.021	31.576	0.011	0.011	0.000	0.000	0.000	0.000
146	B	149	VAL	0	-0.060	-0.030	34.617	0.014	0.014	0.000	0.000	0.000	0.000
147	B	150	GLY	0	0.019	0.022	35.441	0.017	0.017	0.000	0.000	0.000	0.000
148	B	151	ILE	0	-0.025	-0.035	34.274	0.001	0.001	0.000	0.000	0.000	0.000
149	B	152	GLU	-1	-0.996	-0.991	37.592	-0.124	-0.124	0.000	0.000	0.000	0.000
150	B	153	ARG	1	0.879	0.935	40.435	0.130	0.130	0.000	0.000	0.000	0.000
151	B	154	ILE	0	0.024	0.018	35.417	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	155	ASN	0	-0.055	-0.028	39.872	0.015	0.015	0.000	0.000	0.000	0.000
153	B	156	VAL	0	0.039	0.025	37.102	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	157	THR	0	-0.024	-0.002	40.512	0.007	0.007	0.000	0.000	0.000	0.000
155	B	158	THR	0	0.023	-0.010	37.091	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	159	TYR	0	-0.021	-0.012	38.826	0.015	0.015	0.000	0.000	0.000	0.000
157	B	160	GLN	0	0.006	-0.011	35.156	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	161	SER	0	0.010	-0.012	34.911	0.015	0.015	0.000	0.000	0.000	0.000
159	B	162	VAL	0	0.011	-0.014	36.802	0.001	0.001	0.000	0.000	0.000	0.000
160	B	163	SER	0	0.016	0.015	32.484	0.003	0.003	0.000	0.000	0.000	0.000
161	B	164	GLY	0	-0.027	-0.006	32.695	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	165	ALA	0	-0.061	-0.020	33.676	0.006	0.006	0.000	0.000	0.000	0.000
163	B	166	GLY	0	0.027	0.015	32.339	0.012	0.012	0.000	0.000	0.000	0.000
164	B	167	LYS	1	0.907	0.929	29.619	0.183	0.183	0.000	0.000	0.000	0.000
165	B	168	ALA	0	0.046	0.034	34.738	0.004	0.004	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.014	0.012	36.807	0.008	0.008	0.000	0.000	0.000	0.000
167	B	170	ILE	0	-0.057	-0.034	33.082	0.000	0.000	0.000	0.000	0.000	0.000
168	B	171	ASP	-1	-0.881	-0.939	37.651	-0.120	-0.120	0.000	0.000	0.000	0.000
169	B	172	GLU	-1	-0.839	-0.941	40.125	-0.088	-0.088	0.000	0.000	0.000	0.000
170	B	173	LEU	0	0.028	0.031	40.768	0.003	0.003	0.000	0.000	0.000	0.000
171	B	174	ALA	0	0.014	0.021	41.372	0.004	0.004	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.012	-0.007	43.286	0.006	0.006	0.000	0.000	0.000	0.000
173	B	176	GLN	0	0.025	-0.009	45.311	0.000	0.000	0.000	0.000	0.000	0.000
174	B	177	THR	0	-0.036	-0.047	45.812	0.004	0.004	0.000	0.000	0.000	0.000
175	B	178	ALA	0	-0.021	-0.010	47.574	0.004	0.004	0.000	0.000	0.000	0.000
176	B	179	LYS	1	0.934	0.969	47.726	0.084	0.084	0.000	0.000	0.000	0.000
177	B	180	LEU	0	0.025	0.027	51.333	0.004	0.004	0.000	0.000	0.000	0.000
178	B	181	LEU	0	-0.055	-0.027	50.398	0.002	0.002	0.000	0.000	0.000	0.000
179	B	182	ASN	0	-0.053	-0.017	52.786	0.002	0.002	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.023	-0.005	55.816	0.004	0.004	0.000	0.000	0.000	0.000
181	B	184	TYR	0	-0.041	-0.019	54.498	0.003	0.003	0.000	0.000	0.000	0.000
182	B	185	PRO	0	0.001	-0.004	55.313	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	186	ALA	0	0.020	0.009	51.470	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	187	GLU	-1	-0.933	-0.977	49.218	-0.066	-0.066	0.000	0.000	0.000	0.000
185	B	188	THR	0	-0.054	-0.027	47.952	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	189	ASN	0	-0.082	-0.028	45.986	0.002	0.002	0.000	0.000	0.000	0.000
187	B	190	THR	0	-0.017	0.015	40.389	0.006	0.006	0.000	0.000	0.000	0.000
188	B	191	PHE	0	-0.026	-0.005	39.748	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	192	SER	0	-0.009	-0.006	44.638	0.003	0.003	0.000	0.000	0.000	0.000
190	B	193	GLN	0	-0.012	-0.008	47.464	0.004	0.004	0.000	0.000	0.000	0.000
191	B	194	GLN	0	-0.020	-0.023	47.622	0.002	0.002	0.000	0.000	0.000	0.000
192	B	195	ILE	0	0.020	0.013	42.990	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	196	ALA	0	0.028	0.018	46.411	-0.006	-0.006	0.000	0.000	0.000	0.000
194	B	197	PHE	0	-0.053	-0.035	47.721	0.005	0.005	0.000	0.000	0.000	0.000
195	B	198	ASN	0	0.000	0.018	48.085	0.003	0.003	0.000	0.000	0.000	0.000
196	B	199	CYS	0	-0.029	-0.025	46.300	-0.010	-0.010	0.000	0.000	0.000	0.000
197	B	200	ILE	0	0.025	0.023	44.576	0.007	0.007	0.000	0.000	0.000	0.000
198	B	201	PRO	0	-0.027	0.005	44.507	-0.007	-0.007	0.000	0.000	0.000	0.000
199	B	202	GLN	0	0.020	-0.002	43.330	0.005	0.005	0.000	0.000	0.000	0.000
200	B	203	ILE	0	-0.043	-0.002	37.046	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	204	ASP	-1	-0.831	-0.921	36.413	-0.102	-0.102	0.000	0.000	0.000	0.000
202	B	205	GLN	0	-0.060	-0.054	39.538	0.007	0.007	0.000	0.000	0.000	0.000
203	B	206	PHE	0	0.014	-0.005	41.855	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	207	MET	0	-0.009	0.010	40.058	0.002	0.002	0.000	0.000	0.000	0.000
205	B	208	ASP	-1	-0.922	-0.963	44.417	-0.047	-0.047	0.000	0.000	0.000	0.000
206	B	209	ASN	0	-0.045	-0.050	42.727	0.003	0.003	0.000	0.000	0.000	0.000
207	B	210	GLY	0	-0.035	-0.010	47.017	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	211	TYR	0	-0.017	0.007	42.398	0.000	0.000	0.000	0.000	0.000	0.000
209	B	212	THR	0	-0.014	-0.012	40.688	0.006	0.006	0.000	0.000	0.000	0.000
210	B	213	LYS	1	0.930	0.950	36.264	0.075	0.075	0.000	0.000	0.000	0.000
211	B	214	GLU	-1	-0.848	-0.911	34.460	-0.187	-0.187	0.000	0.000	0.000	0.000
212	B	215	GLU	-1	-0.745	-0.883	36.233	-0.129	-0.129	0.000	0.000	0.000	0.000
213	B	216	MET	0	0.011	0.015	37.736	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	217	LYS	1	0.872	0.960	31.947	0.142	0.142	0.000	0.000	0.000	0.000
215	B	218	MET	0	0.018	0.029	32.987	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	219	VAL	0	-0.018	0.012	34.265	-0.010	-0.010	0.000	0.000	0.000	0.000
217	B	220	TRP	0	0.006	-0.022	33.587	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	221	GLU	-1	-0.752	-0.907	28.832	-0.207	-0.207	0.000	0.000	0.000	0.000
219	B	222	THR	0	0.003	-0.002	29.349	-0.024	-0.024	0.000	0.000	0.000	0.000
220	B	223	GLN	0	-0.046	-0.032	30.761	-0.003	-0.003	0.000	0.000	0.000	0.000
221	B	224	LYS	1	0.841	0.930	25.414	0.130	0.130	0.000	0.000	0.000	0.000
222	B	225	ILE	0	-0.035	-0.017	24.892	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	226	PHE	0	0.002	-0.013	26.272	-0.026	-0.026	0.000	0.000	0.000	0.000
224	B	227	ASN	0	-0.070	-0.016	25.260	0.029	0.029	0.000	0.000	0.000	0.000
225	B	228	ASP	-1	-0.739	-0.832	29.418	-0.151	-0.151	0.000	0.000	0.000	0.000
226	B	229	PRO	0	-0.026	-0.021	33.159	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	230	SER	0	-0.135	-0.115	35.740	0.009	0.009	0.000	0.000	0.000	0.000
228	B	231	ILE	0	0.003	0.024	33.952	0.001	0.001	0.000	0.000	0.000	0.000
229	B	232	MET	0	-0.062	-0.015	37.326	0.009	0.009	0.000	0.000	0.000	0.000
230	B	233	VAL	0	0.044	0.021	35.787	-0.009	-0.009	0.000	0.000	0.000	0.000
231	B	234	ASN	0	-0.064	-0.034	39.266	0.013	0.013	0.000	0.000	0.000	0.000
232	B	235	PRO	0	0.013	0.005	38.768	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	236	THR	0	-0.030	-0.009	41.255	0.011	0.011	0.000	0.000	0.000	0.000
234	B	237	CYS	0	-0.043	-0.023	38.019	-0.009	-0.009	0.000	0.000	0.000	0.000
235	B	238	VAL	0	-0.010	-0.003	41.102	0.012	0.012	0.000	0.000	0.000	0.000
236	B	239	ARG	1	0.883	0.958	36.389	0.141	0.141	0.000	0.000	0.000	0.000
237	B	240	VAL	0	0.037	-0.002	40.574	0.009	0.009	0.000	0.000	0.000	0.000
238	B	241	PRO	0	-0.026	-0.005	41.417	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	242	VAL	0	-0.004	0.000	37.591	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	243	PHE	0	-0.006	-0.008	36.498	0.002	0.002	0.000	0.000	0.000	0.000
241	B	244	TYR	0	0.029	0.002	30.154	0.002	0.002	0.000	0.000	0.000	0.000
242	B	245	GLY	0	0.047	0.031	32.083	0.001	0.001	0.000	0.000	0.000	0.000
243	B	246	HIS	0	-0.039	0.008	32.840	0.027	0.027	0.000	0.000	0.000	0.000
244	B	247	ALA	0	0.047	0.029	34.205	-0.018	-0.018	0.000	0.000	0.000	0.000
245	B	248	GLU	-1	-0.857	-0.943	34.187	-0.241	-0.241	0.000	0.000	0.000	0.000
246	B	249	ALA	0	-0.052	-0.019	37.936	-0.007	-0.007	0.000	0.000	0.000	0.000
247	B	250	VAL	0	0.020	0.007	36.126	0.007	0.007	0.000	0.000	0.000	0.000
248	B	251	HIS	0	0.000	-0.015	39.541	-0.008	-0.008	0.000	0.000	0.000	0.000
249	B	252	VAL	0	-0.004	-0.006	37.301	0.005	0.005	0.000	0.000	0.000	0.000
250	B	253	GLU	-1	-0.832	-0.916	40.619	-0.132	-0.132	0.000	0.000	0.000	0.000
251	B	254	THR	0	-0.015	-0.029	39.019	-0.002	-0.002	0.000	0.000	0.000	0.000
252	B	255	ARG	1	0.922	0.966	38.193	0.161	0.161	0.000	0.000	0.000	0.000
253	B	256	ALA	0	-0.003	0.005	40.963	0.010	0.010	0.000	0.000	0.000	0.000
254	B	257	PRO	0	-0.011	-0.005	41.861	-0.007	-0.007	0.000	0.000	0.000	0.000
255	B	258	ILE	0	-0.002	0.002	37.893	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	259	ASP	-1	-0.836	-0.908	42.138	-0.175	-0.175	0.000	0.000	0.000	0.000
257	B	260	ALA	0	0.013	-0.034	41.205	-0.012	-0.012	0.000	0.000	0.000	0.000
258	B	261	GLU	-1	-0.938	-0.968	40.232	-0.219	-0.219	0.000	0.000	0.000	0.000
259	B	262	GLN	0	0.020	0.009	38.809	-0.004	-0.004	0.000	0.000	0.000	0.000
260	B	263	VAL	0	0.006	0.013	35.937	-0.016	-0.016	0.000	0.000	0.000	0.000
261	B	264	MET	0	-0.027	-0.018	35.267	-0.019	-0.019	0.000	0.000	0.000	0.000
262	B	265	ASP	-1	-0.830	-0.903	35.269	-0.282	-0.282	0.000	0.000	0.000	0.000
263	B	266	MET	0	-0.099	-0.042	32.451	-0.021	-0.021	0.000	0.000	0.000	0.000
264	B	267	LEU	0	-0.025	-0.014	31.001	-0.027	-0.027	0.000	0.000	0.000	0.000
265	B	268	GLU	-1	-0.848	-0.898	30.475	-0.333	-0.333	0.000	0.000	0.000	0.000
266	B	269	GLN	0	-0.125	-0.053	29.172	-0.028	-0.028	0.000	0.000	0.000	0.000
267	B	270	THR	0	-0.032	-0.014	26.360	-0.021	-0.021	0.000	0.000	0.000	0.000
268	B	271	ASP	-1	-0.899	-0.937	21.990	-0.719	-0.719	0.000	0.000	0.000	0.000
269	B	272	GLY	0	-0.010	-0.018	23.682	0.006	0.006	0.000	0.000	0.000	0.000
270	B	273	ILE	0	-0.035	-0.026	24.288	0.033	0.033	0.000	0.000	0.000	0.000
271	B	274	GLU	-1	-0.873	-0.917	28.069	-0.398	-0.398	0.000	0.000	0.000	0.000
272	B	275	LEU	0	-0.028	-0.023	30.488	0.025	0.025	0.000	0.000	0.000	0.000
273	B	276	PHE	0	-0.018	0.005	33.159	0.006	0.006	0.000	0.000	0.000	0.000
274	B	277	ARG	1	0.846	0.873	36.960	0.280	0.280	0.000	0.000	0.000	0.000
275	B	278	GLY	0	0.000	-0.009	40.193	0.006	0.006	0.000	0.000	0.000	0.000
276	B	279	ALA	0	-0.086	-0.054	43.707	0.001	0.001	0.000	0.000	0.000	0.000
277	B	280	ASP	-1	-0.889	-0.930	38.926	-0.243	-0.243	0.000	0.000	0.000	0.000
278	B	281	PHE	0	-0.044	-0.025	39.247	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	282	PRO	0	0.047	0.058	35.162	0.007	0.007	0.000	0.000	0.000	0.000
280	B	283	THR	0	-0.027	-0.030	37.163	0.017	0.017	0.000	0.000	0.000	0.000
281	B	284	GLN	0	0.014	-0.008	35.346	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	285	VAL	0	-0.031	-0.014	34.960	-0.013	-0.013	0.000	0.000	0.000	0.000
283	B	286	ARG	1	0.796	0.885	35.812	0.237	0.237	0.000	0.000	0.000	0.000
284	B	287	ASP	-1	-0.795	-0.882	33.740	-0.282	-0.282	0.000	0.000	0.000	0.000
285	B	288	ALA	0	0.031	0.018	31.311	-0.023	-0.023	0.000	0.000	0.000	0.000
286	B	289	GLY	0	-0.010	-0.013	30.140	-0.023	-0.023	0.000	0.000	0.000	0.000
287	B	290	GLY	0	-0.031	-0.020	27.770	0.001	0.001	0.000	0.000	0.000	0.000
288	B	291	LYS	1	0.872	0.963	26.189	0.357	0.357	0.000	0.000	0.000	0.000
289	B	292	ASP	-1	-0.771	-0.881	21.144	-0.670	-0.670	0.000	0.000	0.000	0.000
290	B	293	HIS	0	-0.086	-0.053	23.257	-0.060	-0.060	0.000	0.000	0.000	0.000
291	B	294	VAL	0	-0.042	-0.018	25.223	0.038	0.038	0.000	0.000	0.000	0.000
292	B	295	LEU	0	-0.019	-0.002	28.421	0.000	0.000	0.000	0.000	0.000	0.000
293	B	296	VAL	0	0.017	0.018	31.832	0.024	0.024	0.000	0.000	0.000	0.000
294	B	297	GLY	0	0.090	0.037	34.551	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	298	ARG	1	0.876	0.927	38.213	0.185	0.185	0.000	0.000	0.000	0.000
296	B	299	VAL	0	0.069	0.052	37.381	0.011	0.011	0.000	0.000	0.000	0.000
297	B	300	ARG	1	0.863	0.938	40.661	0.182	0.182	0.000	0.000	0.000	0.000
298	B	301	ASN	0	0.055	0.022	43.760	-0.007	-0.007	0.000	0.000	0.000	0.000
299	B	302	ASP	-1	-0.845	-0.873	45.454	-0.138	-0.138	0.000	0.000	0.000	0.000
300	B	303	ILE	0	-0.040	-0.037	47.112	0.004	0.004	0.000	0.000	0.000	0.000
301	B	304	SER	0	-0.149	-0.094	49.307	0.008	0.008	0.000	0.000	0.000	0.000
302	B	305	HIS	0	0.039	0.014	46.580	0.003	0.003	0.000	0.000	0.000	0.000
303	B	306	HIS	0	-0.039	-0.012	49.039	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	307	SER	0	-0.041	-0.013	43.959	-0.004	-0.004	0.000	0.000	0.000	0.000
305	B	308	GLY	0	0.084	0.041	43.531	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	309	ILE	0	-0.008	0.008	39.269	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	310	ASN	0	-0.019	-0.008	41.494	0.001	0.001	0.000	0.000	0.000	0.000
308	B	311	LEU	0	0.002	-0.010	35.169	-0.006	-0.006	0.000	0.000	0.000	0.000
309	B	312	TRP	0	-0.115	-0.049	38.462	0.016	0.016	0.000	0.000	0.000	0.000
310	B	313	VAL	0	0.048	0.023	32.460	-0.013	-0.013	0.000	0.000	0.000	0.000
311	B	314	VAL	0	-0.023	-0.025	33.574	0.017	0.017	0.000	0.000	0.000	0.000
312	B	315	ALA	0	0.054	0.033	28.436	-0.026	-0.026	0.000	0.000	0.000	0.000
313	B	316	ASP	-1	-0.768	-0.892	27.661	-0.326	-0.326	0.000	0.000	0.000	0.000
314	B	317	ASN	0	0.017	-0.015	27.633	-0.035	-0.035	0.000	0.000	0.000	0.000
315	B	318	VAL	0	-0.028	-0.019	26.057	0.005	0.005	0.000	0.000	0.000	0.000
316	B	319	ARG	1	0.834	0.892	21.788	0.542	0.542	0.000	0.000	0.000	0.000
317	B	320	LYS	1	0.813	0.903	21.274	0.629	0.629	0.000	0.000	0.000	0.000
318	B	321	GLY	0	-0.055	-0.029	24.319	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	322	ALA	0	0.011	-0.009	24.126	0.036	0.036	0.000	0.000	0.000	0.000
320	B	323	ALA	0	0.014	0.012	20.639	-0.033	-0.033	0.000	0.000	0.000	0.000
321	B	324	THR	0	0.010	-0.004	19.085	-0.055	-0.055	0.000	0.000	0.000	0.000
322	B	325	ASN	0	-0.018	-0.009	18.380	-0.130	-0.130	0.000	0.000	0.000	0.000
323	B	326	ALA	0	0.019	0.009	17.974	-0.052	-0.052	0.000	0.000	0.000	0.000
324	B	327	VAL	0	-0.003	-0.004	13.557	-0.060	-0.060	0.000	0.000	0.000	0.000
325	B	328	GLN	0	0.008	0.003	13.745	-0.134	-0.134	0.000	0.000	0.000	0.000
326	B	329	ILE	0	-0.013	0.002	14.126	-0.142	-0.142	0.000	0.000	0.000	0.000
327	B	330	ALA	0	0.000	-0.004	11.144	-0.062	-0.062	0.000	0.000	0.000	0.000
328	B	331	GLU	-1	-0.814	-0.898	9.591	-2.093	-2.093	0.000	0.000	0.000	0.000
329	B	332	LEU	0	-0.002	-0.006	8.890	-0.590	-0.590	0.000	0.000	0.000	0.000
330	B	333	LEU	0	-0.010	0.009	9.431	-0.119	-0.119	0.000	0.000	0.000	0.000
331	B	334	VAL	0	-0.021	-0.020	5.101	0.311	0.311	0.000	0.000	0.000	0.000
332	B	335	ARG	1	0.762	0.831	4.465	0.786	0.846	-0.001	-0.007	-0.053	0.000
333	B	336	ASP	-1	-0.810	-0.851	6.039	-2.487	-2.487	0.000	0.000	0.000	0.000
334	B	337	TYR	0	-0.048	-0.024	7.119	0.583	0.583	0.000	0.000	0.000	0.000
335	B	338	PHE	0	-0.046	-0.005	3.176	-2.760	-1.488	0.034	-0.585	-0.723	-0.003

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLN)