FMO DATABASE

FMODB ID: 16JGZ

Calculation Name: 2GDQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GDQ

Chain ID: A

ChEMBL ID:

UniProt ID: O06741

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6509570.620382
FMO2-HF: Nuclear repulsion	6360683.122618
FMO2-HF: Total energy	-148887.497764
FMO2-MP2: Total energy	-149320.388892

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:LEU)

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

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.
-11.374	-4.73	3.585	-4.925	-5.303	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / 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	5	LYS	1	0.957	1.006	3.541	-5.383	-1.545	-0.036	-2.086	-1.715	-0.002
4	A	6	ILE	0	0.018	0.004	5.619	-0.846	-0.846	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.014	-0.002	6.960	0.100	0.100	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.892	0.928	9.690	0.307	0.307	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.003	0.001	12.759	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.868	-0.908	15.481	-0.185	-0.185	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.021	-0.019	18.489	0.010	0.010	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.015	-0.006	19.444	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.005	0.011	24.497	0.003	0.003	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.007	0.002	26.463	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	15	PHE	0	-0.015	-0.026	30.073	0.006	0.006	0.000	0.000	0.000	0.000
14	A	16	HIS	0	-0.003	-0.007	33.859	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.959	0.982	36.530	0.019	0.019	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.060	-0.017	39.350	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.940	-0.971	41.831	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.856	0.922	44.568	0.022	0.022	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.017	-0.010	44.618	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.014	-0.015	39.193	0.000	0.000	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.031	-0.024	43.814	0.001	0.001	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.820	-0.903	42.293	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.035	0.011	45.620	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.035	-0.009	42.692	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.003	0.016	45.977	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.081	-0.049	45.465	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.901	0.947	39.174	0.004	0.004	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.932	0.950	42.122	0.005	0.005	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.029	0.012	37.040	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.781	0.889	34.401	0.020	0.020	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.029	-0.016	32.257	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	CYS	0	0.010	0.025	27.214	0.001	0.001	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.012	-0.044	23.039	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.031	0.018	21.758	0.006	0.006	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.048	-0.024	17.765	0.005	0.005	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.878	0.940	13.499	0.285	0.285	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.013	-0.011	10.896	0.014	0.014	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.003	-0.001	9.553	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.045	-0.040	5.218	-0.208	-0.075	-0.001	-0.022	-0.110	0.000
40	A	42	GLU	-1	-0.944	-0.993	2.900	-2.214	-0.983	0.059	-0.474	-0.816	-0.004
41	A	43	SER	0	-0.058	-0.021	2.019	-0.716	-0.036	3.551	-2.194	-2.038	0.001
42	A	44	GLY	0	0.003	0.009	4.044	0.120	0.355	0.003	-0.064	-0.174	0.000
43	A	45	ILE	0	-0.031	0.006	3.664	-0.070	0.267	0.007	-0.049	-0.294	0.000
44	A	46	ASP	-1	-0.788	-0.894	6.913	-0.357	-0.357	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.016	-0.004	10.378	0.002	0.002	0.000	0.000	0.000	0.000
46	A	48	TRP	0	0.029	0.003	12.785	0.042	0.042	0.000	0.000	0.000	0.000
47	A	49	GLY	0	-0.004	-0.006	16.516	0.016	0.016	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.756	-0.869	18.981	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	51	CYS	0	-0.058	-0.023	22.784	0.014	0.014	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.064	0.018	25.542	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.870	-0.953	29.291	0.033	0.033	0.000	0.000	0.000	0.000
52	A	54	TRP	0	0.026	0.021	31.572	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.005	-0.015	29.734	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.008	0.016	30.902	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.004	0.005	31.658	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.005	0.000	26.495	0.007	0.007	0.000	0.000	0.000	0.000
57	A	59	HIS	0	0.074	0.058	25.089	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.027	-0.010	26.196	0.003	0.003	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.011	0.010	26.624	0.007	0.007	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.063	0.014	20.247	0.015	0.015	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.025	-0.009	21.969	0.012	0.012	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.919	0.959	22.923	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.930	0.977	23.495	-0.081	-0.081	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.023	-0.005	19.318	0.019	0.019	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.017	0.004	16.751	0.028	0.028	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.002	-0.001	16.835	0.024	0.024	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.007	0.008	17.344	0.036	0.036	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.018	-0.002	14.052	0.064	0.064	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.008	0.023	12.342	0.070	0.070	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.004	-0.002	9.999	0.012	0.012	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.821	0.913	10.130	-0.202	-0.202	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.020	0.001	4.889	-0.324	-0.324	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.070	0.022	6.756	-0.194	-0.194	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.019	0.017	6.715	-0.188	-0.188	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.050	-0.009	7.995	-0.146	-0.146	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.885	0.926	11.270	-0.243	-0.243	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.051	0.022	13.155	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.025	-0.013	14.989	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.014	0.001	11.797	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.050	0.035	16.053	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.997	1.000	18.336	-0.207	-0.207	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.090	-0.047	19.089	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.008	-0.004	17.544	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.003	-0.012	21.469	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.883	0.963	24.037	-0.173	-0.173	0.000	0.000	0.000	0.000
86	A	88	TRP	0	-0.048	-0.021	20.921	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.029	0.001	25.085	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.106	0.052	24.639	0.011	0.011	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.921	0.986	24.867	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.014	0.000	22.706	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.011	-0.002	20.492	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.040	0.013	19.990	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.035	0.029	20.298	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.007	-0.010	15.498	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.028	-0.018	15.682	0.005	0.005	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.008	0.026	15.659	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.038	0.035	14.122	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.031	-0.039	10.612	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.050	-0.025	10.794	0.027	0.027	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.813	-0.899	11.762	-0.223	-0.223	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.013	-0.009	6.490	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.031	-0.015	7.155	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.007	0.002	8.124	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.883	0.943	8.169	0.364	0.364	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.066	-0.029	3.773	-0.321	-0.131	0.002	-0.036	-0.156	0.000
106	A	108	ALA	0	-0.055	-0.023	5.340	-0.244	-0.244	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.848	-0.896	7.878	-0.466	-0.466	0.000	0.000	0.000	0.000
108	A	110	CYS	0	-0.022	-0.007	9.743	0.080	0.080	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.003	0.002	12.697	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.028	-0.002	14.537	0.016	0.016	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.048	-0.018	15.849	0.024	0.024	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.849	-0.924	15.971	-0.143	-0.143	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.013	-0.002	11.458	0.022	0.022	0.000	0.000	0.000	0.000
114	A	116	TRP	0	-0.096	-0.068	14.941	0.025	0.025	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.006	0.005	18.047	0.014	0.014	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.021	0.001	19.683	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.843	0.898	21.139	0.088	0.088	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.040	-0.029	24.099	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.844	0.921	27.316	0.016	0.016	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.840	-0.935	26.545	-0.060	-0.060	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.882	-0.943	28.255	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.056	-0.021	28.407	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.054	0.033	31.572	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.024	-0.013	32.436	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.028	0.021	35.386	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.001	0.008	37.517	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.060	-0.055	37.873	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	PHE	0	0.019	-0.018	39.702	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.025	0.005	39.561	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.048	0.009	43.445	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.024	0.011	47.047	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	SER	0	0.028	-0.013	47.726	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.917	-0.949	49.945	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.014	-0.030	52.248	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.052	0.024	55.230	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.023	-0.008	56.901	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	TRP	0	-0.014	-0.005	51.554	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	ILE	0	0.054	0.032	52.723	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.048	-0.032	53.876	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.940	0.971	51.157	0.012	0.012	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.020	-0.032	49.222	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.060	0.023	49.539	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.001	-0.003	51.043	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.019	-0.017	44.262	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.025	0.004	46.299	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.894	-0.949	46.909	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.068	-0.035	46.060	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.003	-0.017	40.948	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.051	0.031	43.514	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.917	0.970	45.762	0.022	0.022	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.877	0.951	39.273	0.035	0.035	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.018	-0.018	41.286	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.042	-0.020	37.086	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.882	-0.938	41.716	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	157	GLN	0	0.000	-0.007	39.981	0.004	0.004	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.023	-0.013	41.724	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.797	0.898	38.171	0.004	0.004	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.027	-0.010	43.042	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.812	0.908	40.565	0.004	0.004	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.039	-0.019	46.734	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.027	0.007	48.725	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.058	0.029	50.833	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.057	-0.018	51.398	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.068	-0.021	55.115	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	PHE	0	0.116	0.032	56.354	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.909	0.957	57.770	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.937	-0.957	56.918	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.694	-0.831	53.190	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.012	0.008	54.932	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.913	0.957	57.187	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	HIS	0	0.048	0.073	49.565	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.048	0.019	50.735	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	ASN	0	0.017	-0.001	53.856	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.009	0.008	55.754	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.001	-0.008	49.557	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.010	0.002	52.834	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.108	-0.052	54.571	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.034	-0.008	53.420	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.037	-0.011	50.100	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.011	0.013	52.075	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.017	-0.031	52.041	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.043	-0.015	49.869	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.001	0.024	46.400	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.003	0.007	44.474	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	MET	0	-0.023	-0.015	45.502	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.017	0.004	40.774	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.007	-0.002	45.006	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.769	-0.886	41.707	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.010	0.000	44.922	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.043	-0.025	41.482	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	GLN	0	-0.088	-0.067	41.187	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.060	-0.024	46.094	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.021	-0.006	49.412	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.794	-0.903	50.850	0.012	0.012	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.029	-0.011	53.120	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.000	-0.003	54.016	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.035	-0.013	54.812	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.032	0.011	51.677	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	PHE	0	-0.007	-0.005	53.481	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.886	0.954	55.982	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	203	TRP	0	0.005	-0.013	53.683	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.734	-0.797	55.135	0.003	0.003	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.919	0.955	56.706	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	TYR	0	-0.011	-0.011	56.642	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	PHE	0	-0.011	-0.012	51.121	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.036	-0.006	55.255	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.985	-0.978	58.284	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	TRP	0	-0.042	-0.030	53.720	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.014	0.000	53.658	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.009	0.001	49.921	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ILE	0	0.004	0.012	48.261	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.005	-0.003	44.458	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	TRP	0	-0.083	-0.074	38.494	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	LEU	0	0.004	0.009	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.754	-0.867	39.460	0.004	0.004	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.758	-0.884	39.671	0.017	0.017	0.000	0.000	0.000	0.000
217	A	219	PRO	0	-0.002	0.012	43.730	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.012	0.001	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	PRO	0	0.093	0.077	44.886	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.031	-0.037	41.394	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.921	-0.949	43.904	0.028	0.028	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.005	-0.001	45.726	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.033	0.016	43.722	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.006	-0.008	46.086	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.858	-0.926	49.485	0.018	0.018	0.000	0.000	0.000	0.000
226	A	228	TYR	0	-0.017	-0.035	44.628	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.032	-0.001	47.966	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	MET	0	-0.026	-0.012	48.985	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.002	0.000	49.484	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.872	0.938	44.566	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.106	-0.055	49.768	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.883	0.933	52.660	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.040	-0.005	50.207	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	236	SER	0	-0.032	-0.073	52.578	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.058	-0.025	48.719	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.014	-0.004	44.543	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	VAL	0	0.004	-0.001	44.600	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	ALA	0	-0.013	-0.006	39.886	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.066	0.023	39.543	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.008	-0.011	37.181	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.897	-0.918	34.411	0.013	0.013	0.000	0.000	0.000	0.000
242	A	244	ASN	0	-0.020	-0.012	33.802	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	MET	0	-0.032	-0.006	34.219	0.005	0.005	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.936	0.955	30.877	-0.050	-0.050	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.042	0.017	29.278	0.007	0.007	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.055	0.022	27.728	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	249	ALA	0	-0.013	-0.015	30.948	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	250	GLN	0	0.007	-0.002	32.991	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	251	TYR	0	0.025	-0.010	32.044	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	252	VAL	0	0.000	0.010	34.272	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.006	0.001	36.911	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.059	0.024	38.300	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.008	-0.005	36.238	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.033	-0.017	40.167	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	GLN	0	-0.091	-0.053	42.318	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.897	0.950	43.901	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	259	CYS	0	-0.035	0.002	42.992	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.008	0.006	39.635	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.825	-0.901	42.319	0.012	0.012	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.052	-0.022	37.631	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.010	0.008	33.149	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	GLN	0	-0.061	-0.048	34.362	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.048	0.042	29.637	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.697	-0.838	29.223	0.004	0.004	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.003	-0.003	23.004	0.008	0.008	0.000	0.000	0.000	0.000
266	A	268	MET	0	-0.051	0.004	25.252	0.008	0.008	0.000	0.000	0.000	0.000
267	A	269	HIS	0	-0.100	-0.047	26.712	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.011	0.003	25.744	0.006	0.006	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.078	-0.043	24.371	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.009	0.007	21.193	0.014	0.014	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.009	-0.012	17.792	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.833	-0.913	17.732	0.128	0.128	0.000	0.000	0.000	0.000
273	A	275	GLU	-1	-0.793	-0.912	20.966	0.102	0.102	0.000	0.000	0.000	0.000
274	A	276	PHE	0	0.003	-0.003	23.999	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	277	ARG	1	0.958	0.975	20.305	-0.042	-0.042	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.900	-0.941	24.574	0.088	0.088	0.000	0.000	0.000	0.000
277	A	279	CYS	0	-0.093	-0.041	26.576	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	280	LEU	0	0.009	0.010	26.827	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	281	GLN	0	-0.015	-0.010	26.535	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.028	-0.008	29.573	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.026	0.006	32.190	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.786	0.863	31.741	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	285	TYR	0	-0.042	-0.025	29.407	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.031	-0.015	34.999	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	GLY	0	-0.044	0.000	37.397	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	288	VAL	0	-0.040	-0.009	37.027	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.917	0.955	36.779	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.009	-0.017	32.547	0.003	0.003	0.000	0.000	0.000	0.000
289	A	291	SER	0	-0.064	-0.044	33.761	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	292	ALA	0	0.019	0.000	29.891	0.002	0.002	0.000	0.000	0.000	0.000
291	A	293	HIS	1	0.838	0.907	31.860	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	294	ALA	0	-0.026	-0.033	29.970	0.001	0.001	0.000	0.000	0.000	0.000
293	A	295	TYR	0	-0.074	-0.017	31.447	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.861	-0.931	31.367	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.001	-0.014	27.826	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	SER	0	-0.071	-0.031	26.550	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	299	LEU	0	0.037	0.016	19.018	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	300	SER	0	-0.033	-0.052	22.628	0.002	0.002	0.000	0.000	0.000	0.000
299	A	301	ARG	1	0.961	0.987	24.055	0.043	0.043	0.000	0.000	0.000	0.000
300	A	302	LEU	0	-0.013	0.003	20.914	0.002	0.002	0.000	0.000	0.000	0.000
301	A	303	TYR	0	0.026	-0.008	16.149	0.004	0.004	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.034	0.019	22.179	0.006	0.006	0.000	0.000	0.000	0.000
303	A	305	LEU	0	-0.006	-0.001	25.496	0.003	0.003	0.000	0.000	0.000	0.000
304	A	306	PHE	0	-0.001	-0.008	18.909	0.001	0.001	0.000	0.000	0.000	0.000
305	A	307	ALA	0	-0.006	-0.019	22.998	0.004	0.004	0.000	0.000	0.000	0.000
306	A	308	GLN	0	-0.008	0.006	24.141	0.006	0.006	0.000	0.000	0.000	0.000
307	A	309	ALA	0	-0.001	-0.009	24.602	0.001	0.001	0.000	0.000	0.000	0.000
308	A	310	CYS	0	-0.039	0.002	22.326	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	311	LEU	0	-0.004	0.027	25.019	0.008	0.008	0.000	0.000	0.000	0.000
310	A	312	PRO	0	0.039	0.030	28.308	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	313	PRO	0	-0.002	0.004	31.045	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	TRP	0	0.007	0.010	34.436	0.005	0.005	0.000	0.000	0.000	0.000
313	A	315	SER	0	-0.027	-0.009	36.940	0.001	0.001	0.000	0.000	0.000	0.000
314	A	316	LYS	1	0.952	0.951	38.987	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	317	MET	0	0.008	0.023	41.427	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.970	0.970	40.614	0.017	0.017	0.000	0.000	0.000	0.000
317	A	319	ASN	0	-0.034	-0.036	39.688	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	ASP	-1	-0.835	-0.903	40.205	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	321	HIS	0	-0.058	-0.018	35.082	0.001	0.001	0.000	0.000	0.000	0.000
320	A	322	ILE	0	-0.027	-0.025	31.222	0.002	0.002	0.000	0.000	0.000	0.000
321	A	323	GLU	-1	-0.736	-0.830	34.325	0.002	0.002	0.000	0.000	0.000	0.000
322	A	324	PRO	0	0.018	0.020	33.922	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	325	ILE	0	-0.006	0.003	28.952	0.004	0.004	0.000	0.000	0.000	0.000
324	A	326	GLU	-1	-0.773	-0.877	33.086	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	327	TRP	0	0.007	-0.008	29.396	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	328	ASP	-1	-0.748	-0.880	34.265	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	329	VAL	0	-0.050	-0.016	35.852	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	330	MET	0	-0.093	0.003	38.554	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.780	-0.887	38.158	-0.028	-0.028	0.000	0.000	0.000	0.000
330	A	332	ASN	0	0.056	0.007	32.850	0.000	0.000	0.000	0.000	0.000	0.000
331	A	333	PRO	0	0.030	0.035	33.360	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	334	PHE	0	-0.003	-0.010	29.394	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	335	THR	0	0.012	0.016	29.149	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	336	ASP	-1	-0.881	-0.940	29.619	-0.064	-0.064	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.100	-0.056	25.101	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	338	VAL	0	0.041	0.037	22.403	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	339	SER	0	-0.005	0.000	25.024	0.005	0.005	0.000	0.000	0.000	0.000
338	A	340	LEU	0	-0.023	-0.013	25.321	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	341	GLN	0	0.001	-0.015	28.073	0.010	0.010	0.000	0.000	0.000	0.000
340	A	342	PRO	0	-0.001	0.019	31.721	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	343	SER	0	-0.035	-0.036	33.918	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	344	LYS	1	0.897	0.954	36.488	0.042	0.042	0.000	0.000	0.000	0.000
343	A	345	GLY	0	0.081	0.054	37.767	0.002	0.002	0.000	0.000	0.000	0.000
344	A	346	MET	0	-0.019	0.011	34.051	0.004	0.004	0.000	0.000	0.000	0.000
345	A	347	VAL	0	0.022	0.009	28.589	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	348	HIS	0	-0.016	-0.004	29.297	0.001	0.001	0.000	0.000	0.000	0.000
347	A	349	ILE	0	-0.030	-0.017	23.317	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	350	PRO	0	0.008	0.009	21.342	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	351	LYS	1	0.893	0.937	21.143	0.089	0.089	0.000	0.000	0.000	0.000
350	A	352	GLY	0	0.011	0.024	18.366	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	353	LYS	1	0.875	0.907	12.083	0.426	0.426	0.000	0.000	0.000	0.000
352	A	354	GLY	0	0.017	0.019	12.897	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	355	ILE	0	-0.001	-0.009	13.571	0.037	0.037	0.000	0.000	0.000	0.000
354	A	356	GLY	0	-0.036	-0.013	16.611	0.018	0.018	0.000	0.000	0.000	0.000
355	A	357	THR	0	-0.014	-0.021	18.269	0.010	0.010	0.000	0.000	0.000	0.000
356	A	358	GLU	-1	-0.904	-0.943	17.390	-0.261	-0.261	0.000	0.000	0.000	0.000
357	A	359	ILE	0	-0.039	-0.017	19.256	0.021	0.021	0.000	0.000	0.000	0.000
358	A	360	ASN	0	0.059	0.017	21.395	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	361	MET	0	0.014	-0.019	21.327	0.010	0.010	0.000	0.000	0.000	0.000
360	A	362	GLU	-1	-0.943	-0.951	24.323	-0.087	-0.087	0.000	0.000	0.000	0.000
361	A	363	ILE	0	-0.044	-0.012	27.679	0.008	0.008	0.000	0.000	0.000	0.000
362	A	364	VAL	0	0.000	-0.007	23.291	0.008	0.008	0.000	0.000	0.000	0.000
363	A	365	ASN	0	-0.023	-0.025	25.395	0.008	0.008	0.000	0.000	0.000	0.000
364	A	366	ARG	1	0.905	0.970	28.319	0.069	0.069	0.000	0.000	0.000	0.000
365	A	367	TYR	0	-0.011	-0.008	30.741	0.003	0.003	0.000	0.000	0.000	0.000
366	A	368	LYS	1	0.992	1.002	28.510	0.059	0.059	0.000	0.000	0.000	0.000
367	A	369	TRP	0	-0.031	-0.021	30.304	0.003	0.003	0.000	0.000	0.000	0.000
368	A	370	ASP	-1	-0.864	-0.912	31.797	-0.024	-0.024	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.032	-0.018	33.302	0.001	0.001	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.073	-0.048	34.088	0.005	0.005	0.000	0.000	0.000	0.000
371	A	373	ALA	0	0.003	-0.011	37.146	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	TYR	0	0.004	-0.001	34.275	0.000	0.000	0.000	0.000	0.000	0.000
373	A	375	GLU	-1	-0.955	-0.976	40.671	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:3:LEU)