FMO DATABASE

FMODB ID: 6GN9Z

Calculation Name: 5WY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WY3

Chain ID: A

ChEMBL ID:

UniProt ID: G0S5L1

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	363
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5577075.511854
FMO2-HF: Nuclear repulsion	5438523.900293
FMO2-HF: Total energy	-138551.611561
FMO2-MP2: Total energy	-138959.765489

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:16:PRO)

Summations of interaction energy for fragment #1(A:16:PRO)

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.
-2.494	0.686	3.038	-2.43	-3.786	-0.014

Interaction energy analysis for fragmet #1(A:16:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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	18	LEU	0	0.090	0.043	3.893	-0.730	0.499	-0.009	-0.510	-0.709	0.001
4	A	19	ASP	-1	-0.829	-0.876	2.311	-3.204	-1.444	3.048	-1.901	-2.906	-0.015
5	A	20	SER	0	0.025	0.020	4.181	0.429	0.555	0.000	-0.014	-0.112	0.000
6	A	21	THR	0	-0.041	-0.041	6.232	0.362	0.362	0.000	0.000	0.000	0.000
7	A	22	PHE	0	0.040	0.016	6.654	0.186	0.186	0.000	0.000	0.000	0.000
8	A	23	GLU	-1	-0.885	-0.911	7.858	-0.408	-0.408	0.000	0.000	0.000	0.000
9	A	24	ARG	1	0.833	0.895	9.645	0.638	0.638	0.000	0.000	0.000	0.000
10	A	25	LEU	0	0.028	0.006	11.892	0.076	0.076	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.053	-0.045	11.789	0.077	0.077	0.000	0.000	0.000	0.000
12	A	27	LYS	1	0.784	0.890	12.450	0.430	0.430	0.000	0.000	0.000	0.000
13	A	28	LEU	0	-0.031	0.003	16.249	0.021	0.021	0.000	0.000	0.000	0.000
14	A	29	GLN	0	0.003	0.000	18.808	0.009	0.009	0.000	0.000	0.000	0.000
15	A	30	PRO	0	0.008	0.008	21.552	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	31	THR	0	-0.015	-0.014	23.377	0.009	0.009	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.005	0.003	26.772	0.002	0.002	0.000	0.000	0.000	0.000
18	A	33	THR	0	-0.022	-0.007	28.435	0.002	0.002	0.000	0.000	0.000	0.000
19	A	34	SER	0	0.049	0.001	28.506	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	35	CYS	0	0.000	0.029	25.114	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	36	LEU	0	-0.025	-0.004	27.743	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	37	ALA	0	-0.002	0.001	30.978	0.007	0.007	0.000	0.000	0.000	0.000
23	A	38	LYS	1	0.854	0.894	31.107	0.072	0.072	0.000	0.000	0.000	0.000
24	A	39	ASP	-1	-0.815	-0.885	31.004	-0.088	-0.088	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.044	-0.022	26.339	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	41	GLU	-1	-0.737	-0.831	25.525	-0.132	-0.132	0.000	0.000	0.000	0.000
27	A	42	SER	0	-0.005	0.003	23.591	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	43	LEU	0	0.012	0.010	20.148	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	44	PHE	0	0.036	0.004	20.681	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	45	ASN	0	0.017	-0.011	21.214	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	46	ASP	-1	-0.815	-0.871	15.910	-0.413	-0.413	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.001	-0.003	16.455	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	48	CYS	0	-0.025	-0.006	16.996	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	49	SER	0	-0.021	-0.027	16.578	0.000	0.000	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.021	-0.002	11.250	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	51	PHE	0	0.012	0.017	13.570	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	52	LEU	0	-0.038	-0.030	15.849	0.028	0.028	0.000	0.000	0.000	0.000
38	A	53	SER	0	-0.077	-0.031	11.963	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	54	ALA	0	0.033	-0.005	11.269	0.034	0.034	0.000	0.000	0.000	0.000
40	A	55	ALA	0	-0.026	-0.012	12.280	0.078	0.078	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.062	-0.028	12.389	0.050	0.050	0.000	0.000	0.000	0.000
42	A	57	SER	0	-0.026	-0.027	9.289	0.024	0.024	0.000	0.000	0.000	0.000
43	A	58	GLU	-1	-0.913	-0.950	11.980	0.117	0.117	0.000	0.000	0.000	0.000
44	A	59	SER	0	-0.018	-0.034	8.437	0.015	0.015	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.844	-0.909	6.790	-0.235	-0.235	0.000	0.000	0.000	0.000
46	A	61	LEU	0	0.021	0.021	9.852	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	62	GLU	-1	-0.797	-0.880	13.101	0.020	0.020	0.000	0.000	0.000	0.000
48	A	63	ARG	1	0.808	0.894	4.452	0.349	0.414	-0.001	-0.005	-0.059	0.000
49	A	64	PHE	0	0.000	0.016	11.662	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.738	-0.811	13.800	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	66	ALA	0	-0.009	0.001	15.001	0.017	0.017	0.000	0.000	0.000	0.000
52	A	67	THR	0	-0.021	-0.024	13.650	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	68	PRO	0	0.013	-0.003	15.469	0.010	0.010	0.000	0.000	0.000	0.000
54	A	69	VAL	0	0.000	0.003	17.260	0.019	0.019	0.000	0.000	0.000	0.000
55	A	70	LEU	0	0.024	0.018	18.332	0.016	0.016	0.000	0.000	0.000	0.000
56	A	71	SER	0	-0.080	-0.045	20.693	0.020	0.020	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.802	0.888	19.981	0.028	0.028	0.000	0.000	0.000	0.000
58	A	73	PRO	0	0.001	-0.011	22.118	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.932	0.971	25.160	0.061	0.061	0.000	0.000	0.000	0.000
60	A	75	ALA	0	-0.007	0.015	26.631	0.002	0.002	0.000	0.000	0.000	0.000
61	A	76	PRO	0	0.066	0.035	28.508	0.004	0.004	0.000	0.000	0.000	0.000
62	A	77	SER	0	-0.047	-0.038	31.052	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	78	ASN	0	-0.009	-0.033	26.495	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	79	SER	0	0.025	-0.016	29.594	0.005	0.005	0.000	0.000	0.000	0.000
65	A	80	PHE	0	-0.025	0.010	21.692	0.000	0.000	0.000	0.000	0.000	0.000
66	A	81	TYR	0	-0.010	-0.028	20.934	0.001	0.001	0.000	0.000	0.000	0.000
67	A	82	LEU	0	0.018	0.003	24.812	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	83	SER	0	0.009	-0.019	27.452	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	84	PHE	0	0.018	0.003	19.420	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	85	TYR	0	0.002	-0.035	19.262	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	86	LEU	0	-0.028	-0.011	24.795	0.002	0.002	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.828	0.877	26.569	0.117	0.117	0.000	0.000	0.000	0.000
73	A	88	VAL	0	-0.035	-0.011	21.875	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	89	TRP	0	-0.059	-0.065	25.160	0.005	0.005	0.000	0.000	0.000	0.000
75	A	90	CYS	0	-0.077	-0.022	27.630	0.007	0.007	0.000	0.000	0.000	0.000
76	A	91	GLY	0	0.096	0.061	27.600	0.000	0.000	0.000	0.000	0.000	0.000
77	A	92	PRO	0	-0.024	0.008	26.732	0.007	0.007	0.000	0.000	0.000	0.000
78	A	93	TYR	0	0.005	-0.006	23.029	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	94	PRO	0	0.052	0.009	20.596	0.018	0.018	0.000	0.000	0.000	0.000
80	A	95	THR	0	-0.011	-0.016	23.181	0.003	0.003	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.005	0.006	17.710	0.008	0.008	0.000	0.000	0.000	0.000
82	A	97	ALA	0	0.070	0.047	19.753	0.006	0.006	0.000	0.000	0.000	0.000
83	A	98	LYS	1	0.839	0.924	20.804	0.065	0.065	0.000	0.000	0.000	0.000
84	A	99	VAL	0	-0.003	-0.007	23.502	0.006	0.006	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.033	0.024	19.076	0.008	0.008	0.000	0.000	0.000	0.000
86	A	101	ALA	0	0.019	0.002	21.187	0.004	0.004	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.019	0.003	22.917	0.003	0.003	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.860	-0.937	22.229	0.034	0.034	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.774	0.874	18.200	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	105	VAL	0	0.022	0.015	22.561	0.005	0.005	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.778	0.880	26.083	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	107	THR	0	-0.057	-0.039	22.477	0.011	0.011	0.000	0.000	0.000	0.000
93	A	108	ARG	1	0.763	0.841	24.437	0.020	0.020	0.000	0.000	0.000	0.000
94	A	109	LEU	0	-0.025	-0.028	25.989	0.001	0.001	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.908	0.968	27.160	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.785	-0.849	24.177	0.008	0.008	0.000	0.000	0.000	0.000
97	A	112	GLY	0	0.008	-0.006	28.908	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	113	ASP	-1	-0.850	-0.904	28.480	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	114	CYS	0	-0.006	-0.001	29.570	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	115	VAL	0	-0.029	-0.011	32.529	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	116	ASP	-1	-0.813	-0.889	35.979	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.742	0.862	35.557	0.017	0.017	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.777	-0.881	37.124	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	119	PHE	0	0.062	0.006	32.155	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	120	GLN	0	0.017	-0.005	36.130	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	121	ALA	0	-0.021	-0.006	36.247	0.000	0.000	0.000	0.000	0.000	0.000
107	A	122	ILE	0	0.020	0.015	31.163	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	123	PHE	0	0.042	0.014	34.748	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	124	PRO	0	0.009	0.009	37.259	0.001	0.001	0.000	0.000	0.000	0.000
110	A	125	TYR	0	0.064	0.013	32.366	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	126	CYS	0	-0.034	-0.008	33.708	0.000	0.000	0.000	0.000	0.000	0.000
112	A	127	ILE	0	0.029	0.021	34.700	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	ALA	0	0.018	0.011	34.908	0.001	0.001	0.000	0.000	0.000	0.000
114	A	129	ALA	0	0.008	0.002	31.265	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.014	-0.013	33.071	0.001	0.001	0.000	0.000	0.000	0.000
116	A	131	SER	0	-0.024	0.002	35.555	0.003	0.003	0.000	0.000	0.000	0.000
117	A	132	ASP	-1	-0.795	-0.888	31.280	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	133	PRO	0	0.065	0.041	33.263	0.004	0.004	0.000	0.000	0.000	0.000
119	A	134	ALA	0	-0.024	-0.005	29.447	0.005	0.005	0.000	0.000	0.000	0.000
120	A	135	LYS	1	1.038	1.005	31.295	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	136	LYS	1	0.910	0.954	25.674	0.005	0.005	0.000	0.000	0.000	0.000
122	A	137	VAL	0	0.026	0.012	27.619	0.003	0.003	0.000	0.000	0.000	0.000
123	A	138	ARG	1	0.789	0.899	29.429	0.013	0.013	0.000	0.000	0.000	0.000
124	A	139	ARG	1	0.881	0.930	30.604	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	140	ALA	0	0.013	0.013	27.329	0.002	0.002	0.000	0.000	0.000	0.000
126	A	141	ALA	0	0.020	0.006	29.313	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	142	ALA	0	0.020	0.007	31.881	0.000	0.000	0.000	0.000	0.000	0.000
128	A	143	ASP	-1	-0.849	-0.920	29.592	0.020	0.020	0.000	0.000	0.000	0.000
129	A	144	LEU	0	-0.032	-0.014	29.176	0.001	0.001	0.000	0.000	0.000	0.000
130	A	145	VAL	0	0.028	0.008	31.983	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.020	0.018	35.153	0.000	0.000	0.000	0.000	0.000	0.000
132	A	147	VAL	0	-0.032	-0.004	31.050	0.001	0.001	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.003	-0.010	33.280	0.000	0.000	0.000	0.000	0.000	0.000
134	A	149	GLY	0	0.004	-0.006	35.969	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	150	SER	0	-0.080	-0.041	37.011	0.002	0.002	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.055	-0.014	37.089	0.000	0.000	0.000	0.000	0.000	0.000
137	A	161	LEU	0	-0.061	-0.034	38.784	0.001	0.001	0.000	0.000	0.000	0.000
138	A	162	TRP	0	0.006	0.001	30.858	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	163	ALA	0	0.041	0.019	34.054	0.000	0.000	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.050	0.022	36.148	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	165	LYS	1	0.888	0.931	39.287	0.035	0.035	0.000	0.000	0.000	0.000
142	A	166	ASP	-1	-0.862	-0.899	33.793	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	167	LEU	0	0.000	0.028	32.462	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	168	TYR	0	0.053	0.038	33.696	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	169	GLY	0	-0.006	-0.004	35.625	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	170	LYS	1	0.860	0.923	36.189	0.051	0.051	0.000	0.000	0.000	0.000
147	A	171	THR	0	-0.033	-0.048	39.356	0.003	0.003	0.000	0.000	0.000	0.000
148	A	172	GLY	0	0.010	0.010	38.296	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	173	THR	0	-0.030	-0.032	39.044	0.001	0.001	0.000	0.000	0.000	0.000
150	A	174	THR	0	0.027	0.018	41.731	0.002	0.002	0.000	0.000	0.000	0.000
151	A	175	SER	0	-0.021	-0.015	45.009	0.001	0.001	0.000	0.000	0.000	0.000
152	A	176	PRO	0	-0.015	-0.008	44.244	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	LEU	0	-0.010	0.016	43.102	0.001	0.001	0.000	0.000	0.000	0.000
154	A	178	ASP	-1	-0.802	-0.881	46.295	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	179	LYS	1	0.974	0.966	47.028	0.007	0.007	0.000	0.000	0.000	0.000
156	A	180	ASP	-1	-0.881	-0.931	47.757	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	181	ALA	0	0.012	-0.006	48.897	0.001	0.001	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.037	-0.001	41.730	0.000	0.000	0.000	0.000	0.000	0.000
159	A	183	LYS	1	0.908	0.924	42.547	0.004	0.004	0.000	0.000	0.000	0.000
160	A	184	ALA	0	-0.015	0.001	46.333	0.001	0.001	0.000	0.000	0.000	0.000
161	A	185	LEU	0	0.019	0.011	41.994	0.000	0.000	0.000	0.000	0.000	0.000
162	A	186	ILE	0	-0.013	0.004	40.340	0.001	0.001	0.000	0.000	0.000	0.000
163	A	187	ARG	1	0.948	0.962	43.384	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	188	SER	0	-0.035	-0.031	46.139	0.002	0.002	0.000	0.000	0.000	0.000
165	A	189	VAL	0	-0.018	-0.005	44.782	0.000	0.000	0.000	0.000	0.000	0.000
166	A	190	LEU	0	-0.010	0.010	39.446	0.000	0.000	0.000	0.000	0.000	0.000
167	A	191	ILE	0	-0.019	-0.021	40.391	0.001	0.001	0.000	0.000	0.000	0.000
168	A	192	PRO	0	-0.076	-0.026	42.404	0.002	0.002	0.000	0.000	0.000	0.000
169	A	193	CYM	-1	-0.754	-0.832	44.530	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	194	LEU	0	-0.032	0.005	37.178	0.000	0.000	0.000	0.000	0.000	0.000
171	A	195	GLU	-1	-0.789	-0.889	37.294	0.012	0.012	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.836	-0.900	40.038	0.002	0.002	0.000	0.000	0.000	0.000
173	A	197	SER	0	-0.074	-0.052	39.443	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	198	VAL	0	-0.040	-0.021	34.766	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	199	LEU	0	-0.081	-0.025	36.883	0.000	0.000	0.000	0.000	0.000	0.000
176	A	200	HIS	0	-0.070	-0.051	39.328	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	201	GLU	-1	-0.821	-0.917	37.491	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	202	ASP	-1	-0.912	-0.961	39.310	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	203	HIS	0	-0.085	-0.090	42.774	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	204	VAL	0	-0.008	-0.005	38.795	0.000	0.000	0.000	0.000	0.000	0.000
181	A	205	VAL	0	-0.014	-0.009	41.916	0.000	0.000	0.000	0.000	0.000	0.000
182	A	206	ALA	0	0.041	0.024	44.277	0.000	0.000	0.000	0.000	0.000	0.000
183	A	207	ALA	0	0.043	0.028	45.026	0.000	0.000	0.000	0.000	0.000	0.000
184	A	208	LEU	0	-0.059	-0.028	43.201	0.000	0.000	0.000	0.000	0.000	0.000
185	A	209	VAL	0	-0.031	-0.004	46.502	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	210	GLY	0	0.098	0.056	49.534	0.000	0.000	0.000	0.000	0.000	0.000
187	A	211	ALA	0	-0.061	-0.029	48.934	0.001	0.001	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.092	-0.036	48.099	0.000	0.000	0.000	0.000	0.000	0.000
189	A	213	GLU	-1	-0.983	-1.008	52.209	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	229	SER	0	0.026	0.011	53.415	0.000	0.000	0.000	0.000	0.000	0.000
191	A	230	HIS	0	0.042	0.021	55.536	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	231	SER	0	0.024	0.014	56.471	0.001	0.001	0.000	0.000	0.000	0.000
193	A	232	ALA	0	0.043	0.011	51.065	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	233	ARG	1	0.908	0.947	50.960	0.009	0.009	0.000	0.000	0.000	0.000
195	A	234	LEU	0	0.010	0.005	51.140	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	235	SER	0	-0.041	-0.032	49.767	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	236	ILE	0	0.049	0.013	45.860	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	237	PHE	0	0.011	0.003	46.758	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.943	0.976	48.054	0.018	0.018	0.000	0.000	0.000	0.000
200	A	239	PHE	0	0.000	0.010	40.046	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	240	LEU	0	-0.003	-0.006	41.940	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	241	CYS	0	-0.037	-0.012	43.532	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	242	GLY	0	0.039	0.013	44.802	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	243	HIS	0	0.018	0.018	38.321	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	244	VAL	0	0.007	0.015	39.994	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	245	VAL	0	-0.040	-0.015	41.743	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	246	GLU	-1	-0.876	-0.923	40.202	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	247	THR	0	-0.044	-0.007	35.353	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	248	PRO	0	-0.011	-0.008	32.969	0.001	0.001	0.000	0.000	0.000	0.000
210	A	249	LEU	0	-0.014	0.003	30.661	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	250	LEU	0	0.046	0.006	34.531	0.007	0.007	0.000	0.000	0.000	0.000
212	A	251	ALA	0	0.001	0.004	33.650	0.005	0.005	0.000	0.000	0.000	0.000
213	A	252	VAL	0	-0.033	-0.026	33.948	0.005	0.005	0.000	0.000	0.000	0.000
214	A	253	LYS	1	0.816	0.907	36.619	0.057	0.057	0.000	0.000	0.000	0.000
215	A	254	LEU	0	0.020	0.011	38.364	0.004	0.004	0.000	0.000	0.000	0.000
216	A	255	ARG	1	0.747	0.855	32.974	0.048	0.048	0.000	0.000	0.000	0.000
217	A	256	LEU	0	0.012	0.013	38.961	0.004	0.004	0.000	0.000	0.000	0.000
218	A	257	LEU	0	0.002	-0.002	41.840	0.003	0.003	0.000	0.000	0.000	0.000
219	A	258	ARG	1	0.949	0.990	39.116	0.032	0.032	0.000	0.000	0.000	0.000
220	A	259	SER	0	0.025	0.019	44.759	0.002	0.002	0.000	0.000	0.000	0.000
221	A	260	LEU	0	-0.008	-0.016	44.989	0.001	0.001	0.000	0.000	0.000	0.000
222	A	261	ASN	0	0.009	-0.023	48.017	0.001	0.001	0.000	0.000	0.000	0.000
223	A	262	GLN	0	-0.048	-0.024	47.759	0.002	0.002	0.000	0.000	0.000	0.000
224	A	263	ILE	0	0.011	0.020	51.106	0.001	0.001	0.000	0.000	0.000	0.000
225	A	264	ARG	0	0.039	0.051	53.600	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	265	ARG	1	0.961	0.959	56.201	0.013	0.013	0.000	0.000	0.000	0.000
227	A	266	ILE	0	0.000	0.020	53.386	0.001	0.001	0.000	0.000	0.000	0.000
228	A	267	SER	0	-0.051	-0.033	57.271	0.000	0.000	0.000	0.000	0.000	0.000
229	A	268	GLY	0	0.015	0.016	59.652	0.000	0.000	0.000	0.000	0.000	0.000
230	A	269	THR	0	0.002	0.004	55.921	0.000	0.000	0.000	0.000	0.000	0.000
231	A	270	THR	0	-0.024	-0.055	56.700	0.000	0.000	0.000	0.000	0.000	0.000
232	A	271	ARG	1	0.858	0.904	51.218	0.023	0.023	0.000	0.000	0.000	0.000
233	A	272	THR	0	-0.006	-0.008	51.898	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	273	ASP	-1	-0.841	-0.886	53.271	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	274	LEU	0	-0.064	-0.033	50.267	0.000	0.000	0.000	0.000	0.000	0.000
236	A	275	LEU	0	0.025	0.018	45.844	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	276	LEU	0	-0.007	0.015	48.764	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	277	PRO	0	-0.022	-0.027	47.645	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	278	LEU	0	0.023	0.027	42.621	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	279	LEU	0	0.030	0.014	46.070	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	280	ARG	1	0.943	0.971	48.672	0.031	0.031	0.000	0.000	0.000	0.000
242	A	281	TRP	0	0.015	0.008	38.924	0.000	0.000	0.000	0.000	0.000	0.000
243	A	282	TRP	0	0.028	-0.019	39.976	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	283	ALA	0	-0.021	-0.011	45.043	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	284	GLY	0	0.005	0.012	47.108	0.000	0.000	0.000	0.000	0.000	0.000
246	A	285	LEU	0	-0.059	-0.005	40.263	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	286	SER	0	0.060	0.017	42.713	0.002	0.002	0.000	0.000	0.000	0.000
248	A	287	ALA	0	0.000	-0.021	42.599	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	288	ASN	0	-0.031	-0.014	39.310	0.001	0.001	0.000	0.000	0.000	0.000
250	A	289	GLU	-1	-0.813	-0.904	38.027	-0.068	-0.068	0.000	0.000	0.000	0.000
251	A	290	ALA	0	0.009	0.007	37.889	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	291	ALA	0	0.002	-0.013	38.563	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	292	GLU	-1	-0.921	-0.950	32.948	-0.103	-0.103	0.000	0.000	0.000	0.000
254	A	293	LEU	0	0.030	0.007	33.597	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	294	ALA	0	0.011	0.000	33.909	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	295	ALA	0	-0.007	0.003	32.777	0.000	0.000	0.000	0.000	0.000	0.000
257	A	296	GLN	0	-0.105	-0.056	29.688	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	297	GLU	-1	-0.805	-0.900	29.193	-0.080	-0.080	0.000	0.000	0.000	0.000
259	A	298	SER	0	-0.091	-0.041	30.569	0.003	0.003	0.000	0.000	0.000	0.000
260	A	299	VAL	0	-0.047	-0.017	32.536	0.006	0.006	0.000	0.000	0.000	0.000
261	A	300	ASP	-1	-0.868	-0.934	36.210	-0.056	-0.056	0.000	0.000	0.000	0.000
262	A	301	VAL	0	0.011	-0.001	39.590	0.003	0.003	0.000	0.000	0.000	0.000
263	A	302	PRO	0	0.025	0.002	41.662	0.002	0.002	0.000	0.000	0.000	0.000
264	A	303	ALA	0	0.016	0.018	41.925	0.003	0.003	0.000	0.000	0.000	0.000
265	A	304	ILE	0	0.000	-0.002	38.727	0.002	0.002	0.000	0.000	0.000	0.000
266	A	305	ASP	-1	-0.797	-0.871	43.298	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	306	ASP	-1	-0.812	-0.905	46.565	-0.028	-0.028	0.000	0.000	0.000	0.000
268	A	307	ALA	0	-0.011	0.004	44.942	0.002	0.002	0.000	0.000	0.000	0.000
269	A	308	VAL	0	-0.009	-0.015	44.320	0.002	0.002	0.000	0.000	0.000	0.000
270	A	309	VAL	0	0.012	0.013	47.315	0.001	0.001	0.000	0.000	0.000	0.000
271	A	310	ASP	-1	-0.820	-0.924	50.522	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	311	VAL	0	0.004	0.030	48.530	0.002	0.002	0.000	0.000	0.000	0.000
273	A	312	VAL	0	-0.020	0.014	51.495	0.001	0.001	0.000	0.000	0.000	0.000
274	A	313	VAL	0	-0.010	0.005	55.135	0.001	0.001	0.000	0.000	0.000	0.000
275	A	314	PRO	0	0.050	-0.008	57.688	0.000	0.000	0.000	0.000	0.000	0.000
276	A	315	ASN	0	-0.038	-0.017	61.031	0.000	0.000	0.000	0.000	0.000	0.000
277	A	316	HIS	0	-0.029	-0.032	57.556	0.000	0.000	0.000	0.000	0.000	0.000
278	A	317	ALA	0	0.036	0.017	60.320	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	318	ALA	0	0.015	0.002	58.981	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	319	GLY	0	0.028	0.011	56.531	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	320	LEU	0	0.001	0.000	57.207	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	321	GLU	-1	-0.841	-0.911	59.842	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	322	ALA	0	-0.069	-0.034	54.989	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	323	PHE	0	0.017	-0.002	53.416	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	324	PHE	0	0.026	-0.001	57.084	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	325	GLN	0	-0.058	-0.039	57.788	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	326	LEU	0	-0.010	-0.010	51.858	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	327	VAL	0	-0.041	-0.015	54.670	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	328	LYS	1	0.816	0.924	56.892	0.028	0.028	0.000	0.000	0.000	0.000
290	A	329	GLU	-1	-0.968	-0.984	53.813	-0.036	-0.036	0.000	0.000	0.000	0.000
291	A	330	ALA	0	-0.019	-0.004	52.567	0.000	0.000	0.000	0.000	0.000	0.000
292	A	331	ILE	0	0.004	0.010	50.172	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	332	ARG	1	0.772	0.861	44.309	0.049	0.049	0.000	0.000	0.000	0.000
294	A	333	PRO	0	0.045	0.017	48.206	0.001	0.001	0.000	0.000	0.000	0.000
295	A	334	GLY	0	0.014	0.010	47.964	0.002	0.002	0.000	0.000	0.000	0.000
296	A	335	LEU	0	-0.003	0.008	47.793	0.002	0.002	0.000	0.000	0.000	0.000
297	A	336	LEU	0	0.034	0.024	49.865	0.002	0.002	0.000	0.000	0.000	0.000
298	A	337	GLN	0	-0.027	-0.024	52.594	0.001	0.001	0.000	0.000	0.000	0.000
299	A	338	ALA	0	-0.006	0.004	50.517	0.002	0.002	0.000	0.000	0.000	0.000
300	A	339	ILE	0	0.001	-0.004	52.430	0.002	0.002	0.000	0.000	0.000	0.000
301	A	340	PHE	0	0.039	0.013	54.847	0.002	0.002	0.000	0.000	0.000	0.000
302	A	341	ALA	0	0.008	0.007	55.018	0.002	0.002	0.000	0.000	0.000	0.000
303	A	342	ARG	1	0.735	0.846	54.634	0.025	0.025	0.000	0.000	0.000	0.000
304	A	343	ILE	0	0.005	-0.005	56.786	0.001	0.001	0.000	0.000	0.000	0.000
305	A	344	ALA	0	0.006	0.005	60.141	0.001	0.001	0.000	0.000	0.000	0.000
306	A	345	LYS	1	0.756	0.867	52.361	0.028	0.028	0.000	0.000	0.000	0.000
307	A	346	MET	0	-0.067	-0.001	58.663	0.001	0.001	0.000	0.000	0.000	0.000
308	A	347	TRP	0	0.069	0.031	61.203	0.001	0.001	0.000	0.000	0.000	0.000
309	A	348	PRO	0	-0.023	-0.019	63.490	0.001	0.001	0.000	0.000	0.000	0.000
310	A	349	SER	0	-0.005	0.000	63.258	0.001	0.001	0.000	0.000	0.000	0.000
311	A	350	MET	0	-0.044	0.013	64.118	0.000	0.000	0.000	0.000	0.000	0.000
312	A	351	LYS	1	0.849	0.886	66.294	0.015	0.015	0.000	0.000	0.000	0.000
313	A	352	SER	0	0.035	-0.006	69.500	0.000	0.000	0.000	0.000	0.000	0.000
314	A	353	ASP	-1	-0.795	-0.861	72.298	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	354	THR	0	-0.001	-0.008	66.158	0.000	0.000	0.000	0.000	0.000	0.000
316	A	355	LYS	1	0.855	0.973	68.461	0.015	0.015	0.000	0.000	0.000	0.000
317	A	356	TYR	0	0.033	0.020	69.885	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	357	SER	0	0.001	-0.002	69.575	0.000	0.000	0.000	0.000	0.000	0.000
319	A	358	THR	0	-0.004	-0.015	65.119	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	359	ALA	0	0.045	0.024	67.315	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	360	LYS	1	0.793	0.895	69.450	0.018	0.018	0.000	0.000	0.000	0.000
322	A	361	THR	0	-0.024	-0.017	65.236	0.000	0.000	0.000	0.000	0.000	0.000
323	A	362	LEU	0	-0.017	-0.013	63.309	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	363	PHE	0	0.023	0.017	66.717	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	364	GLU	-1	-0.750	-0.863	68.870	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	365	LEU	0	-0.047	-0.025	62.496	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	366	THR	0	-0.077	-0.052	66.160	0.000	0.000	0.000	0.000	0.000	0.000
328	A	367	GLN	0	0.007	0.013	67.931	0.000	0.000	0.000	0.000	0.000	0.000
329	A	368	ASP	-1	-0.784	-0.891	65.201	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	369	PRO	0	0.007	0.005	67.693	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	370	LYS	1	0.851	0.936	63.447	0.026	0.026	0.000	0.000	0.000	0.000
332	A	371	LEU	0	0.073	0.037	60.810	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	372	ASN	0	-0.057	-0.044	64.016	0.000	0.000	0.000	0.000	0.000	0.000
334	A	373	ALA	0	-0.058	-0.023	66.132	0.000	0.000	0.000	0.000	0.000	0.000
335	A	374	GLU	-1	-0.969	-1.002	59.761	-0.032	-0.032	0.000	0.000	0.000	0.000
336	A	375	GLN	0	-0.088	-0.039	61.435	0.000	0.000	0.000	0.000	0.000	0.000
337	A	376	SER	0	0.025	0.028	58.594	0.000	0.000	0.000	0.000	0.000	0.000
338	A	377	ASP	-1	-0.844	-0.928	56.937	-0.033	-0.033	0.000	0.000	0.000	0.000
339	A	378	VAL	0	-0.010	-0.008	57.985	0.001	0.001	0.000	0.000	0.000	0.000
340	A	379	ILE	0	0.004	0.011	60.104	0.001	0.001	0.000	0.000	0.000	0.000
341	A	380	THR	0	-0.013	-0.017	60.738	0.001	0.001	0.000	0.000	0.000	0.000
342	A	381	GLU	-1	-0.856	-0.937	57.345	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	382	ALA	0	-0.009	0.013	61.106	0.001	0.001	0.000	0.000	0.000	0.000
344	A	383	VAL	0	0.002	-0.012	63.782	0.001	0.001	0.000	0.000	0.000	0.000
345	A	384	GLU	-1	-0.784	-0.860	61.853	-0.021	-0.021	0.000	0.000	0.000	0.000
346	A	385	VAL	0	-0.071	-0.038	61.574	0.001	0.001	0.000	0.000	0.000	0.000
347	A	386	LEU	0	-0.015	-0.016	64.120	0.001	0.001	0.000	0.000	0.000	0.000
348	A	387	ARG	1	0.817	0.904	64.563	0.021	0.021	0.000	0.000	0.000	0.000
349	A	388	LYS	1	0.785	0.891	60.237	0.024	0.024	0.000	0.000	0.000	0.000
350	A	389	VAL	0	0.004	0.001	65.846	0.000	0.000	0.000	0.000	0.000	0.000
351	A	390	ASP	-1	-0.923	-0.948	68.261	-0.014	-0.014	0.000	0.000	0.000	0.000
352	A	391	LEU	0	0.010	0.005	71.303	0.000	0.000	0.000	0.000	0.000	0.000
353	A	392	THR	0	-0.031	-0.028	73.336	0.000	0.000	0.000	0.000	0.000	0.000
354	A	393	THR	0	0.017	-0.013	76.376	0.000	0.000	0.000	0.000	0.000	0.000
355	A	394	ASP	-1	-0.859	-0.917	77.976	-0.013	-0.013	0.000	0.000	0.000	0.000
356	A	395	ILE	0	-0.024	-0.011	72.343	0.000	0.000	0.000	0.000	0.000	0.000
357	A	396	LEU	0	-0.003	0.002	76.292	0.000	0.000	0.000	0.000	0.000	0.000
358	A	397	HIS	0	0.010	0.002	78.407	0.000	0.000	0.000	0.000	0.000	0.000
359	A	398	TYR	0	0.007	0.003	74.085	0.000	0.000	0.000	0.000	0.000	0.000
360	A	399	PHE	0	-0.013	-0.020	71.656	0.000	0.000	0.000	0.000	0.000	0.000
361	A	400	ILE	0	-0.045	-0.008	77.672	0.000	0.000	0.000	0.000	0.000	0.000
362	A	401	ASP	-1	-0.927	-0.962	81.435	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	402	SER	0	-0.136	-0.062	77.660	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:PRO)