FMO DATABASE

FMODB ID: QYGZY

Calculation Name: 3D0C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D0C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EMJ7

Base Structure: X-ray

Registration Date: 2023-09-19

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4452336.778483
FMO2-HF: Nuclear repulsion	4336326.909332
FMO2-HF: Total energy	-116009.869151
FMO2-MP2: Total energy	-116353.767267

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:1:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-3.887	1.726	3.157	-2.285	-6.485	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.001

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	3	TYR	0	0.075	0.017	2.738	-2.479	1.129	1.413	-1.651	-3.371	-0.004
4	A	4	GLY	0	-0.005	0.000	3.487	0.786	0.757	0.008	0.200	-0.179	0.000
5	A	5	GLU	-1	-0.802	-0.885	5.284	-0.288	-0.288	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.005	-0.007	2.455	-1.579	-0.073	1.734	-0.754	-2.486	-0.006
7	A	7	SER	0	-0.014	-0.015	4.556	0.275	0.355	-0.001	-0.017	-0.062	0.000
8	A	8	LYS	1	0.809	0.886	7.614	0.777	0.777	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.846	0.911	4.121	-0.070	0.073	-0.001	-0.012	-0.129	0.000
10	A	10	PHE	0	-0.045	-0.033	7.307	0.078	0.078	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.076	-0.017	11.963	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.050	-0.008	14.255	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.028	-0.001	16.761	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.061	-0.029	15.053	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.036	0.006	16.794	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.078	-0.034	17.948	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.017	0.008	19.356	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.008	0.007	21.836	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.024	0.006	23.578	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.010	0.028	26.036	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.005	0.000	28.472	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.065	-0.045	32.050	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.947	-0.986	35.167	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.016	0.016	38.860	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.064	-0.037	37.073	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.857	0.940	34.694	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.873	-0.929	32.826	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.029	0.018	26.105	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.785	-0.853	29.918	0.042	0.042	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.031	-0.013	23.486	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.790	0.890	26.782	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.038	0.010	28.106	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.008	0.000	22.218	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.770	-0.860	23.431	0.090	0.090	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.787	-0.886	24.014	0.061	0.061	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.022	-0.009	24.251	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.039	0.009	18.941	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.786	-0.859	21.053	0.114	0.114	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.054	-0.010	23.095	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.005	0.002	20.368	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.009	0.002	16.475	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.092	-0.039	20.203	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.094	-0.075	23.176	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.022	0.020	20.539	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.053	-0.016	16.862	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.808	-0.873	13.754	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.035	-0.015	11.506	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.009	0.012	13.391	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.060	-0.049	13.877	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.053	0.044	14.568	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.017	-0.026	17.146	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.101	0.059	19.667	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.035	-0.047	20.408	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.007	0.002	23.248	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.039	0.027	23.129	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.809	-0.910	24.114	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.020	0.016	21.409	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.011	-0.023	23.972	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.018	0.014	27.170	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.050	-0.008	23.918	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.029	-0.036	27.435	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.034	-0.007	23.190	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.957	-0.978	23.662	0.047	0.047	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.731	-0.832	24.440	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.021	0.016	21.607	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.857	0.911	19.589	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.016	0.000	19.703	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.015	0.016	20.200	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.002	0.003	15.932	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.010	0.025	16.407	0.018	0.018	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.834	0.888	17.495	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.014	-0.015	16.128	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.020	-0.018	11.965	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.929	-0.966	14.505	0.227	0.227	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.067	-0.007	16.717	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.009	0.003	13.474	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.044	-0.017	14.339	0.043	0.043	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.011	0.003	10.980	0.032	0.032	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.662	0.779	11.980	-0.154	-0.154	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.016	0.013	12.583	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.034	0.004	7.527	0.029	0.029	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.003	-0.008	9.305	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.055	-0.037	9.557	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.045	0.014	11.555	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.008	0.008	13.860	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.034	-0.014	14.548	0.024	0.024	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.065	0.009	18.067	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.034	0.013	21.119	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.025	-0.015	23.435	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.087	0.030	20.318	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.871	-0.936	20.323	-0.079	-0.079	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.004	0.006	21.096	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.008	0.014	18.419	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.043	0.013	15.990	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.872	-0.900	16.460	0.017	0.017	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.041	-0.038	17.939	0.023	0.023	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.007	0.002	14.089	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.884	0.929	12.934	0.044	0.044	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.032	-0.005	13.855	0.038	0.038	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.017	0.010	13.478	0.028	0.028	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.010	-0.010	8.143	0.023	0.023	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.975	-0.967	10.566	0.364	0.364	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.050	-0.044	12.913	0.041	0.041	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.028	-0.015	10.069	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.065	-0.028	9.289	0.027	0.027	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.789	-0.875	5.317	0.329	0.329	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.109	-0.057	5.303	-0.176	-0.176	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.018	0.031	7.857	0.091	0.091	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.011	-0.024	11.475	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.026	-0.010	14.296	0.037	0.037	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.018	-0.028	16.818	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.001	-0.002	20.227	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.009	-0.011	22.296	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.011	24.574	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.041	-0.016	25.312	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.010	0.013	29.610	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.059	-0.036	32.001	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.038	0.021	24.903	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.004	0.001	28.475	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.741	-0.876	26.298	-0.169	-0.169	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.011	-0.015	25.069	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.007	0.008	25.120	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.012	0.004	23.251	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.005	0.000	20.269	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.860	-0.921	19.897	-0.243	-0.243	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.068	-0.028	20.480	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.022	-0.019	16.943	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.825	0.909	15.755	0.284	0.284	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.036	-0.035	15.721	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.019	-0.002	14.945	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.003	-0.002	10.471	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.926	-0.981	11.379	-0.434	-0.434	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.039	-0.008	13.109	0.015	0.015	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.048	-0.019	10.509	0.086	0.086	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.912	-0.950	8.152	-0.168	-0.168	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.042	0.019	4.882	0.152	0.152	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.001	0.010	3.714	-0.371	-0.066	0.004	-0.051	-0.258	0.000
138	A	138	SER	0	-0.014	-0.010	6.612	0.226	0.226	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.001	0.012	9.838	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.019	-0.006	12.021	0.047	0.047	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.015	0.014	15.709	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.008	-0.002	18.686	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.938	0.960	21.116	0.112	0.112	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.844	-0.919	24.648	-0.109	-0.109	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.010	-0.002	27.110	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.044	-0.011	29.163	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.028	0.013	24.869	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.029	0.004	27.117	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.751	-0.847	23.687	-0.200	-0.200	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.874	-0.938	22.623	-0.227	-0.227	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.025	-0.004	20.723	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.014	0.009	17.399	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.824	0.895	18.043	0.198	0.198	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.873	-0.924	19.028	-0.326	-0.326	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.022	-0.010	15.587	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.024	-0.005	14.282	-0.064	-0.064	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.051	-0.033	12.908	-0.082	-0.082	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.024	0.004	11.391	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.857	-0.935	6.597	-1.869	-1.869	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.820	0.915	6.258	0.470	0.470	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.040	0.002	7.328	0.126	0.126	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.071	0.031	4.929	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.016	-0.006	8.414	0.046	0.046	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.033	-0.015	11.586	0.023	0.023	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.901	0.977	13.845	0.245	0.245	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.015	-0.045	17.414	0.018	0.018	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.013	-0.012	20.519	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.006	0.024	23.536	0.015	0.015	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.002	0.013	26.440	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.833	-0.926	28.057	-0.119	-0.119	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.027	-0.003	27.611	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.002	0.014	28.627	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.793	0.848	26.305	0.149	0.149	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.015	0.018	22.703	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.009	-0.008	23.680	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.084	-0.050	25.118	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.005	0.003	20.648	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.028	0.001	19.660	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.898	0.959	20.833	0.182	0.182	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.079	-0.031	22.756	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.010	0.013	16.076	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.001	0.017	16.728	0.009	0.009	0.000	0.000	0.000	0.000
183	A	183	LYS	1	1.042	0.993	14.665	0.484	0.484	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.058	-0.032	13.062	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.021	-0.013	11.921	-0.081	-0.081	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.044	-0.007	8.335	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.034	0.029	9.479	-0.060	-0.060	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.001	0.011	11.081	0.066	0.066	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.008	-0.009	12.753	0.024	0.024	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.008	-0.001	12.819	0.023	0.023	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.006	0.005	17.204	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.016	-0.005	20.500	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.089	-0.079	21.157	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.008	0.001	23.350	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.662	-0.793	24.667	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.815	0.904	27.007	0.064	0.064	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.015	-0.011	26.612	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.039	0.026	24.084	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.063	0.033	25.154	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.033	-0.011	27.630	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.015	-0.020	22.285	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.072	0.033	20.030	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.055	-0.006	23.979	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.062	-0.036	25.020	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.030	-0.021	22.028	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.054	-0.023	19.221	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.004	-0.008	14.577	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.108	0.067	16.915	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.092	-0.041	17.926	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.018	0.014	18.136	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.006	-0.045	20.086	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.016	0.008	22.393	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.056	0.026	25.090	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.020	0.013	21.652	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.036	-0.031	23.815	0.016	0.016	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.046	-0.030	26.197	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.050	0.016	29.050	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.015	0.016	24.849	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.025	0.009	26.202	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.879	0.941	28.475	0.023	0.023	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.009	-0.027	24.662	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.020	-0.012	19.728	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.005	0.023	25.155	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.018	-0.013	26.314	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.017	-0.008	19.778	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.869	-0.925	23.900	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.009	-0.006	25.438	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.040	-0.036	24.106	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.966	-0.980	19.992	-0.127	-0.127	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.964	-0.972	23.929	-0.059	-0.059	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.057	-0.024	27.267	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.074	-0.035	28.887	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.037	-0.009	30.763	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.924	-0.963	33.211	-0.061	-0.061	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.943	0.989	30.492	0.048	0.048	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.025	-0.006	28.723	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	TRP	0	-0.049	-0.038	31.385	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.866	-0.918	34.333	-0.042	-0.042	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.054	-0.041	30.049	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.068	-0.040	30.454	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.964	-0.991	32.483	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.824	-0.882	34.604	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.008	-0.004	29.966	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.024	0.000	32.848	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.014	0.004	34.061	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.022	0.015	30.115	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.824	-0.912	28.462	-0.063	-0.063	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.814	-0.900	32.274	-0.060	-0.060	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.015	-0.005	35.485	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.771	0.861	26.458	0.058	0.058	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.017	0.002	32.939	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.756	0.888	34.062	0.031	0.031	0.000	0.000	0.000	0.000
253	A	253	HIS	0	-0.052	-0.048	36.873	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.047	-0.022	34.972	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.032	-0.021	31.335	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.003	0.016	32.781	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.015	-0.019	34.599	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.032	0.011	28.371	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	VAL	0	0.070	0.026	28.045	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.017	0.015	30.505	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.009	0.011	33.247	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.001	-0.002	27.360	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.785	0.887	29.428	0.007	0.007	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.729	-0.842	32.644	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.005	0.006	33.382	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.013	-0.011	28.231	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.774	-0.863	33.245	0.015	0.015	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.044	-0.014	36.299	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.056	-0.021	33.578	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.060	-0.027	36.212	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.078	-0.038	30.219	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.798	0.858	31.342	-0.039	-0.039	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.007	-0.017	30.640	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.010	-0.005	31.918	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.015	-0.017	34.667	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.012	-0.018	31.896	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.747	0.855	30.230	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.839	-0.898	33.963	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.062	-0.038	33.262	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.009	-0.006	33.405	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.015	-0.004	36.323	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.015	0.001	38.238	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.021	0.021	37.140	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.045	-0.049	40.565	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.020	-0.020	43.863	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.016	0.000	45.934	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.738	-0.820	40.627	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.760	0.864	41.086	0.011	0.011	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.012	0.012	42.619	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.825	-0.913	42.177	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.014	-0.003	36.386	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.924	-0.965	40.167	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.968	-0.990	42.367	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.037	-0.001	36.528	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.022	0.009	36.183	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.884	0.946	39.604	0.009	0.009	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.038	-0.019	41.573	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	TRP	0	0.021	-0.012	33.272	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.023	0.031	39.366	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.099	-0.067	41.112	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.093	-0.044	37.537	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-1.014	-0.997	36.389	-0.007	-0.007	0.000	0.000	0.000	0.000

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