FMO DATABASE

FMODB ID: 2J6ZR

Calculation Name: 2PGE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PGE

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ARP5

Base Structure: X-ray

Registration Date: 2023-09-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	359
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5753981.872492
FMO2-HF: Nuclear repulsion	5615266.648737
FMO2-HF: Total energy	-138715.223755
FMO2-MP2: Total energy	-139122.543826

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:SER)

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

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.
-17.943	-11.953	3.966	-5	-4.955	-0.045

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.048

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	MET	0	-0.081	-0.041	3.797	-0.939	0.468	-0.011	-0.802	-0.593	0.001
4	A	6	GLU	-1	-0.825	-0.878	7.218	0.547	0.547	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.001	0.001	9.805	-0.071	-0.071	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.029	-0.008	12.759	0.034	0.034	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.028	-0.033	15.912	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.929	0.958	19.255	0.022	0.022	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.744	0.849	22.797	0.042	0.042	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.061	-0.050	25.734	0.008	0.008	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.745	-0.837	28.687	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.018	0.036	31.733	0.004	0.004	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.012	-0.014	34.252	0.000	0.000	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.022	0.008	37.553	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.848	0.937	40.655	0.018	0.018	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.906	0.958	43.560	0.013	0.013	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.014	0.002	44.012	0.000	0.000	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.007	0.008	39.282	0.001	0.001	0.000	0.000	0.000	0.000
19	A	28	THR	0	0.004	-0.011	39.883	0.000	0.000	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.017	-0.019	34.510	0.002	0.002	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.803	0.919	31.412	0.044	0.044	0.000	0.000	0.000	0.000
22	A	31	PRO	0	-0.007	-0.005	30.626	0.000	0.000	0.000	0.000	0.000	0.000
23	A	32	THR	0	-0.041	-0.034	28.390	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	33	TRP	0	0.043	0.014	22.494	0.004	0.004	0.000	0.000	0.000	0.000
25	A	34	PHE	0	-0.022	0.004	23.824	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.001	-0.015	18.062	0.002	0.002	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.814	0.890	16.392	0.049	0.049	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.001	0.017	13.192	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.796	-0.905	12.238	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	39	ILE	0	0.011	-0.016	8.681	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.791	-0.863	8.202	-0.492	-0.492	0.000	0.000	0.000	0.000
32	A	41	GLY	0	-0.034	-0.011	10.376	0.036	0.036	0.000	0.000	0.000	0.000
33	A	42	HIS	0	-0.018	0.002	13.237	0.035	0.035	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.043	-0.005	13.951	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	44	GLY	0	-0.008	0.012	16.209	0.008	0.008	0.000	0.000	0.000	0.000
36	A	45	GLN	0	-0.039	-0.025	18.737	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.046	0.016	21.501	0.000	0.000	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.758	-0.860	23.376	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	48	VAL	0	0.001	0.002	22.870	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	49	SER	0	-0.017	0.006	25.722	0.006	0.006	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.019	0.013	27.793	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.031	0.006	31.225	0.005	0.005	0.000	0.000	0.000	0.000
43	A	52	PRO	0	0.001	0.002	34.372	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	53	GLY	0	-0.003	-0.008	35.700	0.003	0.003	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.051	-0.020	36.383	0.002	0.002	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.013	0.003	31.146	0.000	0.000	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.006	0.005	30.422	0.001	0.001	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.797	-0.905	26.556	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.008	0.012	27.109	0.005	0.005	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.785	-0.883	27.339	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	60	GLU	-1	-0.892	-0.951	27.282	-0.071	-0.071	0.000	0.000	0.000	0.000
52	A	61	GLN	0	-0.083	-0.052	24.288	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.019	0.022	22.834	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.015	-0.003	21.382	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	64	ARG	1	0.923	0.959	19.730	0.146	0.146	0.000	0.000	0.000	0.000
56	A	65	GLU	-1	-0.832	-0.925	18.267	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	66	LEU	0	0.003	0.009	16.964	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.808	-0.889	15.260	-0.139	-0.139	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.083	-0.047	13.795	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.015	0.024	12.142	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	70	ALA	0	0.023	0.004	11.044	-0.104	-0.104	0.000	0.000	0.000	0.000
62	A	71	ARG	1	0.777	0.875	9.143	0.134	0.134	0.000	0.000	0.000	0.000
63	A	72	ARG	1	0.860	0.947	8.222	0.355	0.355	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.009	0.000	6.514	-0.611	-0.611	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.855	0.916	5.134	-0.609	-0.609	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.050	-0.026	3.055	-1.250	0.363	0.149	-0.896	-0.865	-0.008
67	A	76	GLU	-1	-0.867	-0.936	2.003	-14.683	-13.201	3.761	-2.777	-2.467	-0.039
68	A	77	GLU	-1	-0.814	-0.908	3.553	0.228	1.376	0.063	-0.420	-0.791	0.001
69	A	78	PRO	0	-0.005	0.023	4.200	-0.763	-0.501	0.005	-0.089	-0.178	0.000
70	A	79	ILE	0	0.019	0.001	7.595	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.915	0.950	9.710	0.103	0.103	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.000	0.005	11.311	0.005	0.005	0.000	0.000	0.000	0.000
73	A	82	ARG	1	0.774	0.835	4.727	1.012	1.090	-0.001	-0.016	-0.061	0.000
74	A	83	GLN	0	-0.091	-0.047	12.305	0.020	0.020	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.015	0.004	15.145	0.005	0.005	0.000	0.000	0.000	0.000
76	A	85	LEU	0	-0.005	-0.013	13.763	0.009	0.009	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.027	0.001	16.791	0.010	0.010	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.913	-0.958	18.430	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.792	0.862	20.542	0.066	0.066	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.029	0.025	21.208	0.002	0.002	0.000	0.000	0.000	0.000
81	A	90	GLY	0	-0.028	-0.012	22.039	0.003	0.003	0.000	0.000	0.000	0.000
82	A	91	ALA	0	0.011	0.011	25.511	0.003	0.003	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.941	-0.971	27.294	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	93	PHE	0	-0.080	-0.042	29.121	0.003	0.003	0.000	0.000	0.000	0.000
85	A	94	SER	0	-0.013	-0.012	26.731	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.899	-0.930	28.797	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	96	TYR	0	0.103	0.033	26.539	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	97	ARG	1	0.860	0.930	27.729	0.035	0.035	0.000	0.000	0.000	0.000
89	A	98	SER	0	0.004	0.013	25.785	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	99	VAL	0	0.008	0.010	23.033	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.005	-0.012	22.902	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	101	THR	0	-0.026	-0.018	23.647	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.830	-0.890	19.992	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	103	ILE	0	-0.008	0.004	18.995	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.017	-0.006	18.950	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	105	GLY	0	0.063	0.027	19.550	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.039	-0.013	13.688	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.035	0.017	14.993	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.825	-0.894	16.929	-0.152	-0.152	0.000	0.000	0.000	0.000
100	A	109	SER	0	-0.087	-0.048	13.000	0.002	0.002	0.000	0.000	0.000	0.000
101	A	110	TRP	0	-0.023	-0.026	9.998	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	111	GLN	0	-0.036	-0.014	13.558	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	112	VAL	0	0.037	0.024	15.819	0.014	0.014	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.003	0.006	18.314	0.022	0.022	0.000	0.000	0.000	0.000
105	A	114	THR	0	-0.013	-0.004	19.242	0.015	0.015	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.849	-0.905	22.033	-0.110	-0.110	0.000	0.000	0.000	0.000
107	A	116	GLY	0	-0.015	-0.010	24.999	0.009	0.009	0.000	0.000	0.000	0.000
108	A	117	ARG	1	0.841	0.901	25.679	0.104	0.104	0.000	0.000	0.000	0.000
109	A	118	PHE	0	-0.018	-0.016	23.369	0.002	0.002	0.000	0.000	0.000	0.000
110	A	119	PRO	0	0.022	0.011	24.617	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.068	0.028	26.149	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	121	LEU	0	-0.018	-0.015	19.590	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.805	0.881	20.713	0.123	0.123	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.028	0.016	22.356	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	124	ALA	0	-0.013	-0.006	22.235	0.001	0.001	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.016	-0.007	16.539	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.754	-0.863	19.403	-0.091	-0.091	0.000	0.000	0.000	0.000
118	A	127	MET	0	-0.052	-0.004	21.799	0.004	0.004	0.000	0.000	0.000	0.000
119	A	128	ALA	0	0.004	0.002	18.341	0.003	0.003	0.000	0.000	0.000	0.000
120	A	129	LEU	0	0.001	-0.009	15.198	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.026	-0.009	19.033	0.005	0.005	0.000	0.000	0.000	0.000
122	A	131	ASP	-1	-0.767	-0.886	21.846	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.032	0.004	14.415	0.003	0.003	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.048	-0.012	18.763	0.000	0.000	0.000	0.000	0.000	0.000
125	A	134	SER	0	-0.041	-0.020	20.379	0.005	0.005	0.000	0.000	0.000	0.000
126	A	135	GLY	0	0.047	0.019	20.137	0.009	0.009	0.000	0.000	0.000	0.000
127	A	136	GLY	0	-0.036	-0.011	20.554	0.005	0.005	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.692	0.806	21.300	0.051	0.051	0.000	0.000	0.000	0.000
129	A	138	GLN	0	-0.046	-0.026	24.753	0.005	0.005	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.812	-0.873	25.957	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	140	TRP	0	-0.026	0.006	24.331	0.001	0.001	0.000	0.000	0.000	0.000
132	A	141	PHE	0	-0.004	-0.022	26.812	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	142	ALA	0	0.045	0.034	29.120	0.004	0.004	0.000	0.000	0.000	0.000
134	A	143	SER	0	-0.005	-0.019	30.942	0.001	0.001	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.783	-0.892	34.754	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	145	PHE	0	-0.039	-0.010	35.369	0.001	0.001	0.000	0.000	0.000	0.000
137	A	146	THR	0	0.004	0.001	31.565	0.001	0.001	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.801	0.874	34.562	0.025	0.025	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.004	0.002	36.743	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	GLU	-1	-0.873	-0.901	39.415	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	150	LYS	1	0.807	0.888	41.019	0.023	0.023	0.000	0.000	0.000	0.000
142	A	151	ARG	1	0.802	0.869	41.298	0.017	0.017	0.000	0.000	0.000	0.000
143	A	152	ILE	0	-0.014	0.001	38.466	0.000	0.000	0.000	0.000	0.000	0.000
144	A	153	PRO	0	0.019	0.029	43.141	0.001	0.001	0.000	0.000	0.000	0.000
145	A	154	VAL	0	-0.034	-0.022	42.810	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.032	-0.018	45.856	0.000	0.000	0.000	0.000	0.000	0.000
147	A	156	GLY	0	0.032	0.012	46.677	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.066	-0.043	44.722	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	ILE	0	0.008	0.007	49.293	0.001	0.001	0.000	0.000	0.000	0.000
150	A	159	TRP	0	-0.030	-0.028	46.667	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	160	MET	0	0.027	0.013	53.594	0.001	0.001	0.000	0.000	0.000	0.000
152	A	161	GLY	0	-0.012	-0.018	56.416	0.000	0.000	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.867	-0.944	59.091	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.035	0.021	61.902	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.030	0.014	63.441	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	PHE	0	0.017	0.006	56.023	0.000	0.000	0.000	0.000	0.000	0.000
157	A	166	MET	0	-0.052	-0.005	58.186	0.000	0.000	0.000	0.000	0.000	0.000
158	A	167	GLN	0	-0.069	-0.033	59.487	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.912	-0.951	59.532	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	169	GLN	0	-0.035	-0.025	54.438	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	ILE	0	-0.015	0.000	56.133	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.858	-0.924	57.975	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.006	0.004	55.918	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	LYS	1	0.810	0.880	50.107	0.016	0.016	0.000	0.000	0.000	0.000
165	A	174	LEU	0	-0.020	-0.010	54.454	0.000	0.000	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.028	-0.006	57.051	0.000	0.000	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.852	-0.911	51.140	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	177	GLY	0	-0.018	-0.004	52.228	0.000	0.000	0.000	0.000	0.000	0.000
169	A	178	TYR	0	-0.052	-0.033	47.341	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.022	0.023	52.586	0.000	0.000	0.000	0.000	0.000	0.000
171	A	180	CYS	0	-0.075	-0.030	50.894	0.000	0.000	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.005	0.019	51.078	0.000	0.000	0.000	0.000	0.000	0.000
173	A	182	LYS	1	0.796	0.878	44.530	0.027	0.027	0.000	0.000	0.000	0.000
174	A	183	LEU	0	0.010	0.004	50.372	0.000	0.000	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.853	0.916	47.195	0.025	0.025	0.000	0.000	0.000	0.000
176	A	185	ILE	0	-0.012	-0.008	51.216	0.001	0.001	0.000	0.000	0.000	0.000
177	A	186	GLY	0	0.018	0.000	52.363	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.007	-0.012	54.525	0.000	0.000	0.000	0.000	0.000	0.000
179	A	188	ILE	0	-0.029	-0.002	56.694	0.000	0.000	0.000	0.000	0.000	0.000
180	A	189	ASP	-1	-0.868	-0.964	58.135	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	190	PHE	0	0.013	0.018	58.775	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	ASP	-1	-0.844	-0.911	60.933	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.803	0.900	62.557	0.015	0.015	0.000	0.000	0.000	0.000
184	A	193	GLU	-1	-0.734	-0.874	56.659	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	194	CYS	0	-0.064	-0.036	60.855	0.000	0.000	0.000	0.000	0.000	0.000
186	A	195	ALA	0	-0.016	-0.004	63.188	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	LEU	0	0.021	0.004	60.656	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.025	-0.017	57.894	0.000	0.000	0.000	0.000	0.000	0.000
189	A	198	ALA	0	-0.020	-0.010	62.018	0.000	0.000	0.000	0.000	0.000	0.000
190	A	199	GLY	0	0.060	0.040	65.733	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	ILE	0	-0.015	-0.006	59.010	0.000	0.000	0.000	0.000	0.000	0.000
192	A	201	ARG	1	0.721	0.835	58.801	0.015	0.015	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.996	-0.989	64.701	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	203	SER	0	-0.044	-0.013	64.947	0.001	0.001	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.004	0.001	61.497	0.000	0.000	0.000	0.000	0.000	0.000
196	A	205	SER	0	0.021	0.018	63.005	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	206	PRO	0	0.021	-0.012	60.486	0.000	0.000	0.000	0.000	0.000	0.000
198	A	207	GLN	0	-0.076	-0.033	59.579	0.000	0.000	0.000	0.000	0.000	0.000
199	A	208	GLN	0	-0.011	-0.003	59.949	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	LEU	0	0.027	0.022	55.643	0.000	0.000	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.745	-0.861	51.507	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	211	ILE	0	0.021	0.000	54.286	0.000	0.000	0.000	0.000	0.000	0.000
203	A	212	ARG	1	0.796	0.893	46.501	0.023	0.023	0.000	0.000	0.000	0.000
204	A	213	VAL	0	0.022	0.005	52.078	0.000	0.000	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.783	-0.889	46.371	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.023	0.020	49.429	0.001	0.001	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.035	-0.010	44.367	0.001	0.001	0.000	0.000	0.000	0.000
208	A	217	GLY	0	0.010	0.009	46.745	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	218	ALA	0	-0.059	-0.028	48.322	0.000	0.000	0.000	0.000	0.000	0.000
210	A	219	PHE	0	-0.018	-0.013	51.431	0.001	0.001	0.000	0.000	0.000	0.000
211	A	220	SER	0	0.001	-0.011	52.688	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	221	PRO	0	0.078	0.014	53.048	0.001	0.001	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.004	0.011	55.623	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	ASN	0	0.024	0.009	57.764	0.000	0.000	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.044	0.029	55.287	0.000	0.000	0.000	0.000	0.000	0.000
216	A	225	PRO	0	0.040	0.018	57.304	0.000	0.000	0.000	0.000	0.000	0.000
217	A	226	GLN	0	-0.043	-0.021	59.800	0.000	0.000	0.000	0.000	0.000	0.000
218	A	227	ARG	1	0.836	0.926	56.904	0.019	0.019	0.000	0.000	0.000	0.000
219	A	228	LEU	0	0.048	0.023	54.498	0.000	0.000	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.906	0.963	58.632	0.016	0.016	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.897	0.958	62.187	0.014	0.014	0.000	0.000	0.000	0.000
222	A	231	LEU	0	0.043	0.008	56.482	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	SER	0	-0.052	-0.023	60.038	0.000	0.000	0.000	0.000	0.000	0.000
224	A	233	GLN	0	0.008	0.005	60.917	0.000	0.000	0.000	0.000	0.000	0.000
225	A	234	PHE	0	0.019	0.013	60.708	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	HIS	0	-0.022	-0.001	60.933	0.000	0.000	0.000	0.000	0.000	0.000
227	A	236	LEU	0	0.015	0.019	55.907	0.000	0.000	0.000	0.000	0.000	0.000
228	A	237	HIS	0	0.011	0.015	49.339	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.017	-0.008	50.207	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.052	-0.022	51.354	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.791	-0.876	43.876	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	241	GLN	0	0.007	-0.015	44.281	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	PRO	0	0.015	0.006	47.169	0.000	0.000	0.000	0.000	0.000	0.000
234	A	243	ILE	0	-0.043	-0.018	49.275	0.001	0.001	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.983	0.983	46.151	0.027	0.027	0.000	0.000	0.000	0.000
236	A	245	GLN	0	0.066	0.055	40.483	0.003	0.003	0.000	0.000	0.000	0.000
237	A	246	HIS	0	-0.033	-0.030	39.239	0.001	0.001	0.000	0.000	0.000	0.000
238	A	247	GLN	0	-0.080	-0.032	44.316	0.002	0.002	0.000	0.000	0.000	0.000
239	A	248	TRP	0	0.049	0.014	40.639	0.001	0.001	0.000	0.000	0.000	0.000
240	A	249	SER	0	0.024	0.014	47.603	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.891	-0.954	50.971	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	251	MET	0	0.021	0.017	47.112	0.002	0.002	0.000	0.000	0.000	0.000
243	A	252	ALA	0	0.056	0.042	50.185	0.001	0.001	0.000	0.000	0.000	0.000
244	A	253	ALA	0	-0.020	0.000	51.534	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	LEU	0	-0.043	-0.029	52.609	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	CYS	0	-0.039	-0.014	50.625	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	ALA	0	0.008	0.019	53.302	0.000	0.000	0.000	0.000	0.000	0.000
248	A	257	ASN	0	-0.090	-0.056	56.258	0.002	0.002	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.032	-0.035	55.866	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	PRO	0	-0.054	-0.020	57.850	0.000	0.000	0.000	0.000	0.000	0.000
251	A	260	LEU	0	-0.007	0.005	55.019	0.000	0.000	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.009	0.022	52.085	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	262	ILE	0	0.026	0.001	48.801	0.000	0.000	0.000	0.000	0.000	0.000
254	A	263	ALA	0	-0.008	-0.004	46.116	0.000	0.000	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.017	-0.010	43.528	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	ASP	-1	-0.773	-0.904	40.569	-0.038	-0.038	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.787	-0.909	39.534	-0.035	-0.035	0.000	0.000	0.000	0.000
258	A	267	GLU	-1	-0.831	-0.922	39.809	-0.035	-0.035	0.000	0.000	0.000	0.000
259	A	268	LEU	0	-0.022	-0.012	36.823	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	269	ILE	0	-0.031	-0.010	34.080	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	270	GLY	0	0.005	-0.001	32.529	0.001	0.001	0.000	0.000	0.000	0.000
262	A	271	LEU	0	-0.070	-0.010	33.189	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	272	GLY	0	0.056	0.018	31.690	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	273	ALA	0	-0.013	-0.022	30.970	0.004	0.004	0.000	0.000	0.000	0.000
265	A	274	GLU	-1	-0.832	-0.914	32.609	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	275	GLN	0	0.002	0.006	35.116	0.002	0.002	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.839	0.922	31.483	0.058	0.058	0.000	0.000	0.000	0.000
268	A	277	SER	0	0.028	0.008	37.523	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	ALA	0	-0.007	-0.003	39.961	0.002	0.002	0.000	0.000	0.000	0.000
270	A	279	MET	0	0.002	0.020	40.238	0.003	0.003	0.000	0.000	0.000	0.000
271	A	280	LEU	0	0.016	-0.006	40.379	0.002	0.002	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.855	-0.908	43.416	-0.029	-0.029	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.061	-0.017	45.495	0.002	0.002	0.000	0.000	0.000	0.000
274	A	283	ILE	0	-0.062	-0.048	45.070	0.001	0.001	0.000	0.000	0.000	0.000
275	A	284	ARG	1	0.875	0.951	47.489	0.025	0.025	0.000	0.000	0.000	0.000
276	A	285	PRO	0	0.024	0.017	45.462	0.001	0.001	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.020	-0.010	48.712	0.000	0.000	0.000	0.000	0.000	0.000
278	A	287	TYR	0	-0.045	-0.038	46.246	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	ILE	0	-0.002	0.009	39.459	0.000	0.000	0.000	0.000	0.000	0.000
280	A	289	ILE	0	-0.008	-0.002	40.346	0.001	0.001	0.000	0.000	0.000	0.000
281	A	290	LEU	0	-0.020	-0.003	35.826	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	291	LYS	1	0.853	0.922	35.641	0.036	0.036	0.000	0.000	0.000	0.000
283	A	292	PRO	0	0.019	-0.010	30.992	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	293	SER	0	-0.041	-0.027	29.228	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	294	LEU	0	-0.005	-0.011	29.711	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.026	-0.009	31.790	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	296	GLY	0	-0.023	-0.001	27.435	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	297	GLY	0	0.015	0.002	26.113	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	298	PHE	0	-0.012	-0.031	26.933	0.007	0.007	0.000	0.000	0.000	0.000
290	A	299	HIS	0	0.014	0.013	25.423	0.008	0.008	0.000	0.000	0.000	0.000
291	A	300	TYR	0	-0.041	-0.018	24.824	0.004	0.004	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.024	0.012	30.123	0.005	0.005	0.000	0.000	0.000	0.000
293	A	302	GLY	0	0.031	0.018	31.763	0.004	0.004	0.000	0.000	0.000	0.000
294	A	303	GLN	0	0.004	0.001	28.465	0.005	0.005	0.000	0.000	0.000	0.000
295	A	304	TRP	0	0.039	0.018	33.581	0.004	0.004	0.000	0.000	0.000	0.000
296	A	305	ILE	0	0.002	0.015	36.146	0.003	0.003	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.752	-0.855	35.309	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.010	0.002	35.867	0.002	0.002	0.000	0.000	0.000	0.000
299	A	308	ALA	0	0.028	0.020	39.236	0.002	0.002	0.000	0.000	0.000	0.000
300	A	309	ARG	1	0.847	0.898	38.969	0.034	0.034	0.000	0.000	0.000	0.000
301	A	310	GLU	-1	-0.913	-0.950	39.190	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	311	ARG	1	0.719	0.822	40.955	0.034	0.034	0.000	0.000	0.000	0.000
303	A	312	GLY	0	-0.040	-0.006	46.007	0.001	0.001	0.000	0.000	0.000	0.000
304	A	313	ILE	0	-0.061	-0.016	44.584	0.001	0.001	0.000	0.000	0.000	0.000
305	A	314	GLY	0	0.024	0.012	45.059	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	315	PHE	0	-0.008	-0.029	40.492	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	316	TRP	0	-0.003	-0.004	42.096	0.002	0.002	0.000	0.000	0.000	0.000
308	A	317	ILE	0	0.028	0.020	36.317	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	318	THR	0	-0.057	-0.040	38.215	0.003	0.003	0.000	0.000	0.000	0.000
310	A	319	SER	0	-0.032	-0.001	36.094	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	320	ALA	0	0.003	-0.017	34.512	0.002	0.002	0.000	0.000	0.000	0.000
312	A	321	LEU	0	0.010	0.010	34.767	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	322	GLU	-1	-0.763	-0.845	31.241	-0.046	-0.046	0.000	0.000	0.000	0.000
314	A	323	SER	0	-0.017	-0.037	30.151	0.004	0.004	0.000	0.000	0.000	0.000
315	A	324	ASN	0	-0.023	-0.054	32.765	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	325	LEU	0	-0.013	0.019	25.197	0.000	0.000	0.000	0.000	0.000	0.000
317	A	326	GLY	0	0.064	0.016	29.250	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	327	LEU	0	-0.012	-0.001	30.096	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	328	ALA	0	0.005	0.007	31.130	0.001	0.001	0.000	0.000	0.000	0.000
320	A	329	ALA	0	0.019	0.022	28.428	0.001	0.001	0.000	0.000	0.000	0.000
321	A	330	ILE	0	0.008	-0.006	30.390	0.000	0.000	0.000	0.000	0.000	0.000
322	A	331	ALA	0	-0.015	0.013	33.160	0.001	0.001	0.000	0.000	0.000	0.000
323	A	332	GLN	0	-0.005	-0.029	30.174	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	333	TRP	0	0.020	0.008	31.122	0.001	0.001	0.000	0.000	0.000	0.000
325	A	334	THR	0	-0.026	-0.040	33.104	0.002	0.002	0.000	0.000	0.000	0.000
326	A	335	ALA	0	-0.014	-0.006	36.155	0.002	0.002	0.000	0.000	0.000	0.000
327	A	336	LEU	0	-0.029	-0.006	31.697	0.002	0.002	0.000	0.000	0.000	0.000
328	A	337	TYR	0	-0.103	-0.063	34.226	0.000	0.000	0.000	0.000	0.000	0.000
329	A	338	GLN	0	-0.043	-0.004	38.820	0.003	0.003	0.000	0.000	0.000	0.000
330	A	339	PRO	0	-0.003	0.018	40.757	0.001	0.001	0.000	0.000	0.000	0.000
331	A	340	THR	0	0.027	-0.003	43.698	0.000	0.000	0.000	0.000	0.000	0.000
332	A	341	MET	0	-0.025	0.013	46.262	0.001	0.001	0.000	0.000	0.000	0.000
333	A	342	PRO	0	0.015	0.001	46.034	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	343	GLN	0	0.025	0.010	41.573	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	344	GLY	0	0.060	0.026	42.089	0.001	0.001	0.000	0.000	0.000	0.000
336	A	345	LEU	0	-0.046	-0.032	37.217	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	346	GLY	0	0.087	0.029	39.855	0.002	0.002	0.000	0.000	0.000	0.000
338	A	347	THR	0	-0.032	-0.023	39.312	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	348	GLY	0	0.041	0.029	40.372	0.002	0.002	0.000	0.000	0.000	0.000
340	A	349	GLN	0	-0.030	-0.016	40.283	0.000	0.000	0.000	0.000	0.000	0.000
341	A	350	LEU	0	0.029	0.000	39.967	0.001	0.001	0.000	0.000	0.000	0.000
342	A	351	TYR	0	-0.029	-0.022	35.809	0.001	0.001	0.000	0.000	0.000	0.000
343	A	352	THR	0	-0.057	-0.047	39.088	0.001	0.001	0.000	0.000	0.000	0.000
344	A	353	ASN	0	-0.015	-0.012	33.821	0.001	0.001	0.000	0.000	0.000	0.000
345	A	354	ASN	0	0.069	0.040	34.023	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	355	LEU	0	0.021	0.025	28.234	0.002	0.002	0.000	0.000	0.000	0.000
347	A	356	PRO	0	-0.013	-0.011	32.045	0.000	0.000	0.000	0.000	0.000	0.000
348	A	357	SER	0	-0.011	-0.004	32.621	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	358	ASN	0	0.044	0.022	34.266	0.003	0.003	0.000	0.000	0.000	0.000
350	A	359	LEU	0	0.010	0.034	34.835	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	ALA	0	0.010	0.010	38.223	0.001	0.001	0.000	0.000	0.000	0.000
352	A	361	VAL	0	0.010	-0.011	42.058	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	362	ASP	-1	-0.827	-0.863	44.982	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	363	GLY	0	0.058	0.024	48.556	0.000	0.000	0.000	0.000	0.000	0.000
355	A	364	GLY	0	0.001	0.018	49.248	0.000	0.000	0.000	0.000	0.000	0.000
356	A	365	LEU	0	-0.044	-0.030	46.342	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	366	LEU	0	0.008	0.007	38.891	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	GLY	0	0.009	-0.012	40.487	0.000	0.000	0.000	0.000	0.000	0.000
359	A	368	VAL	0	-0.049	-0.023	35.700	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:3:SER)