FMO DATABASE

FMODB ID: K9ZY3

Calculation Name: 5H2A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5H2A

Chain ID: A

ChEMBL ID:

UniProt ID: Q6CUK7

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3339901.539611
FMO2-HF: Nuclear repulsion	3231363.452312
FMO2-HF: Total energy	-108538.087299
FMO2-MP2: Total energy	-108851.455454

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(A:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
1.108	2.713	-0.005	-0.84	-0.759	0.004

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.030

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	ALA	0	0.049	0.012	3.858	-0.275	1.330	-0.005	-0.840	-0.759	0.004
4	A	7	MET	0	-0.031	-0.009	6.397	0.691	0.691	0.000	0.000	0.000	0.000
5	A	8	GLY	0	-0.021	0.003	6.208	0.463	0.463	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.004	-0.014	6.902	-0.200	-0.200	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.012	0.007	7.975	0.083	0.083	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.009	0.006	7.456	0.054	0.054	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.001	0.007	9.843	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.024	0.010	13.565	0.067	0.067	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.013	0.011	16.209	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.922	0.953	18.256	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	16	PRO	0	-0.015	-0.017	21.280	0.007	0.007	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.008	0.011	15.654	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.032	0.026	17.664	0.017	0.017	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.942	0.969	20.475	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.029	-0.010	21.645	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.817	0.881	15.085	-0.656	-0.656	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.014	0.016	22.117	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.020	-0.021	24.627	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.925	-0.937	24.887	0.268	0.268	0.000	0.000	0.000	0.000
22	A	25	CYS	0	-0.006	0.005	24.425	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.003	-0.015	26.537	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.912	0.970	29.622	-0.189	-0.189	0.000	0.000	0.000	0.000
25	A	28	GLN	0	-0.030	-0.014	28.618	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.041	-0.002	27.386	0.013	0.013	0.000	0.000	0.000	0.000
27	A	30	ASN	0	0.009	-0.014	29.450	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.117	0.035	28.747	0.017	0.017	0.000	0.000	0.000	0.000
29	A	32	GLN	0	0.032	0.033	27.014	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.027	0.015	24.775	0.002	0.002	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.051	0.031	23.807	0.029	0.029	0.000	0.000	0.000	0.000
32	A	35	CYS	0	-0.042	-0.023	23.746	0.008	0.008	0.000	0.000	0.000	0.000
33	A	36	HIS	0	0.001	0.006	18.309	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.026	0.015	19.450	0.045	0.045	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.027	-0.021	19.130	0.031	0.031	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.001	0.002	18.544	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.084	-0.049	14.950	0.090	0.090	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.810	-0.882	14.272	0.771	0.771	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.057	-0.026	16.401	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.000	-0.011	14.074	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	44	PRO	0	0.018	-0.003	13.452	0.045	0.045	0.000	0.000	0.000	0.000
42	A	45	PHE	0	-0.005	0.007	15.842	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.895	-0.945	18.698	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.723	-0.833	17.244	0.071	0.071	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.004	-0.003	19.904	0.021	0.021	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.057	-0.032	19.918	0.005	0.005	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.013	0.004	17.829	0.020	0.020	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.922	0.956	21.031	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.036	-0.023	24.284	0.006	0.006	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.058	-0.038	23.185	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.046	0.010	23.791	0.005	0.005	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.836	-0.918	25.695	0.069	0.069	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.001	0.003	28.631	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.026	-0.005	25.211	0.005	0.005	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.018	0.019	29.517	0.003	0.003	0.000	0.000	0.000	0.000
56	A	59	HIS	0	0.038	0.019	33.065	0.007	0.007	0.000	0.000	0.000	0.000
57	A	60	TYR	0	0.035	0.006	28.096	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.038	0.022	32.247	0.002	0.002	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.038	-0.014	33.530	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.005	0.004	34.113	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.092	-0.045	31.443	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.007	-0.006	32.527	0.004	0.004	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.031	0.009	34.529	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.032	0.002	36.926	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.031	-0.012	37.177	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	69	LEU	0	0.053	0.040	30.475	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.010	-0.002	34.086	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.857	0.926	36.129	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.887	-0.936	33.376	0.123	0.123	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.014	-0.006	30.724	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.004	0.004	33.173	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	75	GLN	0	0.013	0.018	36.406	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	76	ASN	0	-0.046	-0.038	31.798	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	77	TRP	0	-0.005	-0.003	25.974	0.002	0.002	0.000	0.000	0.000	0.000
75	A	78	THR	0	-0.003	0.000	32.207	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	THR	0	0.030	0.029	35.397	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.900	0.916	36.435	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.017	0.020	37.145	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.012	-0.015	31.825	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.020	-0.031	32.059	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.045	-0.014	32.137	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.047	-0.017	28.204	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.019	-0.015	20.690	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.038	-0.018	23.367	0.005	0.005	0.000	0.000	0.000	0.000
85	A	88	PHE	0	-0.003	0.004	26.895	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.041	-0.020	28.893	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.807	-0.907	31.845	0.051	0.051	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.009	-0.010	35.197	0.005	0.005	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.049	-0.049	37.696	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.836	0.937	31.647	-0.066	-0.066	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.021	-0.029	36.339	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.842	-0.943	34.296	0.077	0.077	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.128	-0.085	32.833	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.877	-0.913	35.214	0.065	0.065	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.087	0.047	38.271	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.071	-0.030	38.881	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	100	THR	0	0.069	0.014	38.155	0.004	0.004	0.000	0.000	0.000	0.000
98	A	101	PRO	0	-0.001	-0.016	36.387	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.026	0.013	38.830	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	HIS	0	0.056	0.050	41.791	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.011	0.011	36.824	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	ALA	0	-0.001	-0.007	41.074	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.038	0.012	42.612	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.016	0.011	43.038	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.036	-0.032	38.990	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.030	-0.011	44.039	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.846	0.914	37.875	-0.105	-0.105	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.050	0.015	44.971	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.815	-0.897	43.917	0.082	0.082	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.002	0.002	40.368	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.030	0.010	43.132	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.023	-0.018	45.629	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.037	-0.020	41.032	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.009	-0.007	39.383	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	MET	0	-0.019	-0.010	43.352	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.082	-0.046	46.393	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	120	HIS	0	-0.021	0.003	38.679	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.011	-0.005	43.524	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.830	-0.899	41.426	0.038	0.038	0.000	0.000	0.000	0.000
120	A	123	ILE	0	-0.054	-0.005	42.301	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	ASN	0	0.100	0.025	43.796	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.768	-0.876	45.474	0.040	0.040	0.000	0.000	0.000	0.000
123	A	126	CYS	0	-0.034	-0.017	47.583	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.003	0.019	42.144	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.008	0.000	46.012	0.003	0.003	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.028	-0.019	42.747	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.846	-0.935	41.294	0.038	0.038	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.103	-0.046	44.023	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	HIS	0	-0.034	-0.025	46.787	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.003	0.022	47.574	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.061	0.030	47.176	0.001	0.001	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.036	-0.025	44.987	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.008	-0.014	46.843	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.829	-0.899	50.120	0.037	0.037	0.000	0.000	0.000	0.000
135	A	138	MET	0	-0.041	0.010	43.509	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	CYS	0	-0.086	-0.034	48.103	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.808	0.909	46.391	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.003	0.000	51.442	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.047	0.027	53.315	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	ASN	0	0.026	0.012	55.228	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	ILE	0	0.008	0.008	48.998	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.065	0.031	52.584	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	GLN	0	0.013	-0.008	53.882	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	MET	0	-0.044	-0.010	50.198	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	MET	0	-0.008	-0.002	47.860	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	GLN	0	0.016	0.009	52.581	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.008	-0.007	55.943	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.021	-0.005	51.796	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.806	0.891	50.877	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.012	-0.008	54.179	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.026	-0.020	56.052	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	155	TYR	0	0.041	0.006	50.147	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.010	-0.002	54.783	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.017	-0.008	57.072	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.961	-0.981	55.213	0.033	0.033	0.000	0.000	0.000	0.000
156	A	159	ILE	0	0.029	0.017	53.037	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.023	0.012	56.233	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.063	-0.027	59.659	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.860	-0.918	54.010	0.023	0.023	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.038	0.007	57.306	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.806	0.870	58.977	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.034	0.013	60.741	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.037	0.027	58.040	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.001	-0.013	59.971	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.075	-0.035	62.879	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.035	-0.018	60.022	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.750	0.844	63.196	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.840	-0.907	57.056	0.010	0.010	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.010	-0.012	56.086	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.844	-0.914	52.869	0.007	0.007	0.000	0.000	0.000	0.000
171	A	174	HIS	0	-0.102	-0.061	52.854	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.004	-0.011	54.050	0.001	0.001	0.000	0.000	0.000	0.000
173	A	176	ASN	0	-0.071	-0.037	51.309	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.006	0.003	49.549	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.025	0.019	49.767	0.002	0.002	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.003	-0.008	51.124	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.088	-0.041	46.513	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	ASN	0	0.016	0.023	45.894	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	PRO	0	0.043	-0.004	44.127	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.847	0.927	47.248	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	184	ASN	0	0.003	-0.001	48.964	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	GLN	0	-0.044	-0.019	50.594	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.933	-0.953	50.326	0.022	0.022	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.080	-0.042	52.200	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.020	-0.003	55.081	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.800	-0.909	57.603	0.014	0.014	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.038	-0.009	58.723	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	ASN	0	-0.044	-0.017	61.156	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.033	0.031	63.918	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	MET	0	-0.095	-0.046	65.631	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.849	-0.922	69.379	0.016	0.016	0.000	0.000	0.000	0.000
192	A	195	PRO	0	-0.009	-0.022	70.125	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.924	-0.951	73.365	0.014	0.014	0.000	0.000	0.000	0.000
194	A	197	THR	0	-0.074	-0.054	73.858	0.000	0.000	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.003	0.007	74.580	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.804	-0.876	72.167	0.008	0.008	0.000	0.000	0.000	0.000
197	A	200	THR	0	0.067	0.021	67.322	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.065	0.019	63.640	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	LEU	0	0.031	0.027	65.820	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.005	0.018	67.679	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.796	-0.849	68.921	0.010	0.010	0.000	0.000	0.000	0.000
202	A	205	PHE	0	0.025	-0.012	66.168	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.031	0.009	69.399	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.738	0.862	71.499	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.809	0.897	68.866	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.726	0.835	72.771	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.747	-0.833	66.967	0.004	0.004	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.021	-0.002	66.541	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.020	0.001	61.033	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	LEU	0	0.052	0.026	61.834	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	CYS	0	-0.076	-0.030	63.368	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.823	0.885	60.844	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	TRP	0	0.042	0.014	55.008	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	ILE	0	0.030	0.018	59.175	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.034	-0.016	60.710	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.930	-0.968	57.145	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	HIS	1	0.819	0.896	53.307	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.064	0.044	57.168	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	GLY	0	-0.034	-0.016	59.332	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.803	-0.913	62.905	0.008	0.008	0.000	0.000	0.000	0.000
221	A	224	PRO	0	-0.066	-0.036	65.187	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	PHE	0	-0.050	-0.047	67.881	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.884	0.947	65.081	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.792	0.883	70.135	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.704	-0.827	73.223	0.009	0.009	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.002	-0.004	74.918	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.727	0.841	76.656	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.016	0.019	78.222	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.775	0.897	77.553	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.014	0.014	72.636	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	PRO	0	0.022	0.002	69.755	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.031	0.012	72.873	0.000	0.000	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.795	-0.892	74.504	0.004	0.004	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.053	-0.021	74.785	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.024	0.008	73.520	0.000	0.000	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.946	0.970	78.074	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.958	0.982	81.243	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.015	0.011	80.973	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.081	-0.065	83.253	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.063	0.010	83.132	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.874	0.931	83.325	0.002	0.002	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.739	-0.831	84.316	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	246	GLN	0	-0.062	-0.023	78.706	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	ASN	0	0.037	0.006	77.103	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.819	-0.884	78.959	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	249	LYS	1	1.009	0.987	77.846	0.005	0.005	0.000	0.000	0.000	0.000
247	A	250	LYS	1	0.819	0.898	78.173	0.002	0.002	0.000	0.000	0.000	0.000
248	A	251	ASN	0	-0.018	-0.019	79.347	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	ALA	0	-0.002	-0.004	74.418	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	ILE	0	0.054	0.035	73.053	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.733	-0.853	73.227	0.002	0.002	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.053	-0.014	74.055	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	GLU	-1	-0.812	-0.899	66.792	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	LEU	0	0.053	0.025	69.274	0.000	0.000	0.000	0.000	0.000	0.000
255	A	258	LYS	1	0.828	0.895	70.646	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.923	0.963	69.436	0.004	0.004	0.000	0.000	0.000	0.000
257	A	260	MET	0	-0.047	-0.001	65.088	0.000	0.000	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.051	0.029	66.682	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.854	-0.908	68.988	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.732	0.855	60.472	0.000	0.000	0.000	0.000	0.000	0.000
261	A	264	ALA	0	0.083	0.046	64.194	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	ALA	0	0.003	0.006	65.262	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	ARG	1	0.903	0.965	66.286	0.002	0.002	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.791	-0.889	60.739	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.025	-0.023	62.474	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	SER	0	-0.038	-0.037	64.089	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.052	-0.016	60.295	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.022	0.013	58.926	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.826	-0.903	61.071	0.008	0.008	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.093	-0.036	62.913	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.107	-0.052	57.520	0.000	0.000	0.000	0.000	0.000	0.000

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