FMO DATABASE

FMODB ID: QVQJY

Calculation Name: 4HH2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HH2

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J179

Base Structure: X-ray

Registration Date: 2023-09-24

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4376354.330451
FMO2-HF: Nuclear repulsion	4232344.604796
FMO2-HF: Total energy	-144009.725655
FMO2-MP2: Total energy	-144430.895751

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:6:SER)

Summations of interaction energy for fragment #1(A:6: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.
0.881	2.292	-0.016	-0.535	-0.86	0.002

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.020

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	8	PRO	0	0.003	-0.005	3.801	0.563	1.974	-0.016	-0.535	-0.860	0.002
4	A	9	SER	0	0.003	0.011	5.970	0.571	0.571	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.013	-0.015	8.648	-0.168	-0.168	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.020	0.013	11.785	0.111	0.111	0.000	0.000	0.000	0.000
7	A	12	PRO	0	0.051	0.002	15.494	0.001	0.001	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.867	-0.922	17.221	-0.099	-0.099	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.005	0.006	13.730	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.041	-0.025	12.651	0.004	0.004	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.856	0.913	15.152	0.061	0.061	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.860	-0.940	18.729	-0.102	-0.102	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.047	-0.012	11.977	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	19	ILE	0	-0.043	-0.024	15.120	0.044	0.044	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.009	-0.004	16.827	0.016	0.016	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.078	-0.060	17.961	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.056	-0.011	15.092	0.001	0.001	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.065	-0.021	17.093	0.022	0.022	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.771	-0.870	20.040	0.021	0.021	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.001	-0.011	23.622	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.006	-0.011	21.390	0.020	0.020	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.001	0.013	23.467	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.002	0.020	21.917	0.025	0.025	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.012	-0.004	24.732	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.008	-0.014	26.424	0.016	0.016	0.000	0.000	0.000	0.000
26	A	31	GLN	0	0.016	-0.020	28.070	0.015	0.015	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.901	-0.947	29.165	0.092	0.092	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.006	0.014	31.293	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.039	-0.013	32.109	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	35	VAL	0	0.018	0.023	29.429	0.010	0.010	0.000	0.000	0.000	0.000
31	A	36	ARG	1	0.787	0.871	24.713	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.818	-0.883	24.133	0.012	0.012	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.033	-0.023	27.054	0.014	0.014	0.000	0.000	0.000	0.000
34	A	39	MET	0	-0.055	-0.021	21.229	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.006	-0.004	24.884	0.009	0.009	0.000	0.000	0.000	0.000
36	A	41	ASN	0	0.051	0.018	21.436	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	42	PRO	0	-0.031	-0.022	23.596	0.003	0.003	0.000	0.000	0.000	0.000
38	A	43	HIS	0	-0.048	-0.017	21.898	0.001	0.001	0.000	0.000	0.000	0.000
39	A	44	HIS	0	-0.050	-0.033	25.208	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.006	-0.006	27.117	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.034	0.017	30.348	0.008	0.008	0.000	0.000	0.000	0.000
42	A	47	PHE	0	0.053	0.024	27.689	0.004	0.004	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.008	0.021	32.954	0.003	0.003	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.017	-0.020	33.871	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.027	0.009	30.609	0.002	0.002	0.000	0.000	0.000	0.000
46	A	51	SER	0	0.036	0.019	32.735	0.004	0.004	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.958	-0.978	33.732	0.010	0.010	0.000	0.000	0.000	0.000
48	A	53	TRP	0	-0.012	-0.027	30.665	0.004	0.004	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.872	-0.917	29.590	0.019	0.019	0.000	0.000	0.000	0.000
50	A	55	GLY	0	-0.024	-0.013	33.054	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.805	0.899	34.878	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	57	PRO	0	0.015	-0.004	34.515	0.005	0.005	0.000	0.000	0.000	0.000
53	A	58	LEU	0	0.025	0.004	29.991	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.992	-1.020	33.664	0.053	0.053	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.783	-0.879	36.573	0.034	0.034	0.000	0.000	0.000	0.000
56	A	61	VAL	0	-0.016	0.005	33.254	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.044	-0.017	31.802	0.004	0.004	0.000	0.000	0.000	0.000
58	A	63	THR	0	0.108	0.065	35.990	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.044	0.006	37.722	0.005	0.005	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.791	-0.879	36.570	0.079	0.079	0.000	0.000	0.000	0.000
61	A	66	SER	0	0.034	-0.006	33.850	0.007	0.007	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.015	0.032	33.788	0.008	0.008	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.013	-0.012	34.821	0.007	0.007	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.794	0.889	32.339	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	70	PHE	0	0.045	0.016	27.197	0.010	0.010	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.968	0.994	30.236	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.026	-0.006	31.939	0.006	0.006	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.856	0.934	27.644	-0.133	-0.133	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.013	-0.027	26.526	0.013	0.013	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.858	-0.911	26.936	0.147	0.147	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.019	-0.007	27.886	0.002	0.002	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.065	-0.010	21.128	0.016	0.016	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.793	-0.877	22.237	0.205	0.205	0.000	0.000	0.000	0.000
74	A	79	PRO	0	0.015	0.007	19.236	0.034	0.034	0.000	0.000	0.000	0.000
75	A	80	GLY	0	-0.034	-0.010	15.531	0.012	0.012	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.906	0.945	16.212	-0.282	-0.282	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.000	0.012	17.292	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.030	-0.007	17.026	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.002	0.006	19.585	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.003	0.016	22.690	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	86	VAL	0	-0.053	-0.049	24.033	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.915	-0.949	27.423	0.100	0.100	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.055	-0.020	29.097	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	89	ASN	0	-0.012	-0.016	31.621	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	90	HIS	0	0.015	0.012	30.349	0.006	0.006	0.000	0.000	0.000	0.000
86	A	91	ILE	0	0.033	0.015	34.652	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.847	-0.921	36.378	0.020	0.020	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.036	0.015	36.635	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.831	0.931	39.884	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.033	-0.032	41.347	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	96	PHE	0	-0.050	-0.005	40.012	0.001	0.001	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.897	-0.951	38.037	0.045	0.045	0.000	0.000	0.000	0.000
93	A	98	PHE	0	-0.036	-0.037	30.616	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	99	PRO	0	0.005	0.026	32.393	0.004	0.004	0.000	0.000	0.000	0.000
95	A	100	ILE	0	0.007	0.011	26.561	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.931	0.971	21.883	-0.148	-0.148	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.018	-0.024	23.912	0.010	0.010	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.062	-0.040	18.295	0.012	0.012	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.026	-0.010	20.952	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	105	HIS	0	0.036	0.000	16.200	0.083	0.083	0.000	0.000	0.000	0.000
101	A	106	ARG	1	0.837	0.909	19.766	-0.211	-0.211	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.012	-0.010	17.547	0.055	0.055	0.000	0.000	0.000	0.000
103	A	108	PRO	0	0.000	-0.025	16.613	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.053	-0.008	19.913	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.712	-0.825	21.745	0.125	0.125	0.000	0.000	0.000	0.000
106	A	111	ARG	1	0.823	0.896	23.439	-0.190	-0.190	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.047	-0.040	23.359	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.021	-0.002	22.870	0.029	0.029	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.002	0.017	17.547	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	115	MET	0	-0.075	-0.031	21.324	0.023	0.023	0.000	0.000	0.000	0.000
111	A	116	LEU	0	0.030	0.003	16.616	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.037	0.023	20.912	0.014	0.014	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.906	0.957	18.556	-0.155	-0.155	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.742	-0.858	24.323	0.032	0.032	0.000	0.000	0.000	0.000
115	A	120	LEU	0	-0.043	-0.020	27.672	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.814	0.867	30.322	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	122	PRO	0	0.039	0.021	30.105	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	123	ILE	0	0.003	-0.004	28.524	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.027	0.015	33.103	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.932	-0.959	35.912	0.012	0.012	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.006	-0.003	35.341	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	127	GLN	0	-0.029	-0.007	36.938	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.007	-0.016	38.698	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.005	-0.007	40.219	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.010	0.010	37.746	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.000	0.010	42.137	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.007	-0.006	44.591	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.008	-0.001	44.608	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	134	GLN	0	-0.010	-0.012	43.403	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.008	0.002	47.210	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	136	ALA	0	-0.020	-0.011	50.072	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	137	MET	0	0.020	0.000	47.015	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.915	-0.946	50.544	0.030	0.030	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.829	0.908	52.933	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.858	-0.916	53.901	0.016	0.016	0.000	0.000	0.000	0.000
136	A	141	TYR	0	0.006	0.004	53.925	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.939	-0.970	55.883	0.021	0.021	0.000	0.000	0.000	0.000
138	A	143	THR	0	-0.008	-0.019	58.752	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	GLN	0	-0.036	-0.009	56.767	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.937	0.970	58.686	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.797	-0.862	61.467	0.014	0.014	0.000	0.000	0.000	0.000
142	A	147	MET	0	-0.019	-0.014	63.927	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.835	-0.903	61.929	0.016	0.016	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.047	-0.044	64.865	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.823	0.890	67.106	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	151	TYR	0	-0.063	-0.047	67.330	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.821	0.892	64.430	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	153	VAL	0	-0.006	0.005	70.322	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.014	-0.008	72.890	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.060	-0.022	71.957	0.000	0.000	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.966	-0.995	74.054	0.013	0.013	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.014	-0.004	75.898	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.054	-0.013	78.332	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	ARG	1	0.978	0.967	80.296	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.864	-0.897	81.819	0.007	0.007	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.018	0.011	81.162	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	MET	0	-0.018	-0.007	77.320	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.010	-0.016	75.425	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.018	-0.004	69.506	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	VAL	0	0.021	0.009	71.803	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.050	0.037	66.265	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	167	MET	0	0.016	0.000	69.085	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.029	-0.005	64.780	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	THR	0	-0.016	-0.018	64.842	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.007	0.010	67.700	0.000	0.000	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.867	0.928	67.529	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.020	-0.016	70.322	0.000	0.000	0.000	0.000	0.000	0.000
168	A	173	VAL	0	-0.016	-0.029	66.354	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.753	-0.859	68.606	0.014	0.014	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.018	0.014	71.217	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	ASN	0	0.075	0.047	74.319	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.069	0.016	76.903	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.046	0.039	79.338	0.000	0.000	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.032	0.012	78.992	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.022	-0.007	79.668	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.032	0.019	80.239	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.028	-0.010	83.784	0.000	0.000	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.021	-0.026	79.687	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	GLY	0	-0.031	-0.013	82.759	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.054	-0.034	79.545	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	VAL	0	0.037	0.021	75.525	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	ARG	1	0.888	0.924	69.429	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	188	GLN	0	-0.003	-0.018	68.489	0.000	0.000	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.827	-0.909	71.498	0.013	0.013	0.000	0.000	0.000	0.000
185	A	190	LEU	0	-0.062	-0.033	73.963	0.000	0.000	0.000	0.000	0.000	0.000
186	A	191	LEU	0	-0.007	0.015	67.284	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.010	0.013	68.974	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	ALA	0	-0.023	-0.010	69.628	0.000	0.000	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.013	-0.005	72.943	0.000	0.000	0.000	0.000	0.000	0.000
190	A	195	ILE	0	0.085	0.036	73.824	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	ALA	0	-0.028	-0.024	76.248	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	GLN	0	-0.059	-0.025	75.292	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.769	-0.847	77.541	0.009	0.009	0.000	0.000	0.000	0.000
194	A	199	PHE	0	0.021	0.003	79.584	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.895	-0.946	82.549	0.006	0.006	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.089	0.047	84.950	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.892	0.951	87.457	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.680	0.772	85.216	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.999	0.981	80.188	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.087	0.060	80.278	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.810	-0.895	80.978	0.003	0.003	0.000	0.000	0.000	0.000
202	A	207	PHE	0	0.079	0.033	78.161	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	MET	0	0.016	-0.004	74.090	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.792	-0.842	78.423	0.002	0.002	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.032	0.014	80.662	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	MET	0	-0.022	-0.009	73.577	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	THR	0	-0.046	-0.028	76.222	0.000	0.000	0.000	0.000	0.000	0.000
208	A	213	ASN	0	-0.011	-0.009	77.174	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.002	0.015	76.436	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	ALA	0	-0.008	-0.001	72.798	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	ALA	0	-0.048	-0.025	73.171	0.000	0.000	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.025	-0.009	75.542	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.796	-0.860	72.601	0.003	0.003	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.004	-0.018	76.321	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	ALA	0	0.028	-0.001	79.821	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	ALA	0	-0.003	0.008	82.583	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	PRO	0	0.007	-0.002	85.527	0.000	0.000	0.000	0.000	0.000	0.000
218	A	223	VAL	0	-0.016	-0.001	84.900	0.000	0.000	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.919	-0.944	87.130	0.005	0.005	0.000	0.000	0.000	0.000
220	A	225	VAL	0	-0.096	-0.048	84.374	0.000	0.000	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.043	-0.022	87.027	0.000	0.000	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.002	0.011	84.566	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	ARG	1	0.857	0.931	79.141	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	229	ARG	1	0.776	0.863	75.752	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.022	0.018	83.974	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.045	-0.021	86.739	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.907	0.970	88.367	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	233	ARG	1	0.960	0.975	88.997	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.021	0.007	85.071	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.015	0.002	88.034	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	VAL	0	-0.004	0.004	81.675	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	VAL	0	0.057	0.023	83.637	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	PRO	0	-0.036	-0.004	79.512	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.880	0.937	77.007	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.023	-0.009	72.144	0.001	0.001	0.000	0.000	0.000	0.000
236	A	241	PHE	0	0.018	0.015	69.442	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	ARG	1	0.754	0.831	66.893	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.027	0.020	65.608	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.034	0.009	60.385	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	GLY	0	-0.005	0.009	61.346	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.941	-0.964	62.334	0.008	0.008	0.000	0.000	0.000	0.000
242	A	247	ARG	1	0.853	0.917	64.385	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LEU	0	0.005	0.004	66.624	0.000	0.000	0.000	0.000	0.000	0.000
244	A	249	LEU	0	-0.011	-0.009	70.101	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.007	0.004	73.731	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	CYS	0	-0.066	-0.031	75.740	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	252	GLN	0	0.001	-0.018	79.005	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	ILE	0	-0.047	-0.037	80.764	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.852	-0.911	84.418	0.007	0.007	0.000	0.000	0.000	0.000
250	A	255	PRO	0	-0.054	-0.025	88.169	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ALA	0	-0.002	-0.024	90.467	0.000	0.000	0.000	0.000	0.000	0.000
252	A	257	ASP	-1	-0.896	-0.936	93.046	0.006	0.006	0.000	0.000	0.000	0.000
253	A	258	ALA	0	-0.024	-0.034	94.194	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.019	-0.012	96.254	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.046	-0.017	92.780	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	PRO	0	0.017	-0.001	92.969	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.033	-0.021	87.402	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	GLY	0	0.013	0.018	89.006	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	ASP	-1	-0.816	-0.901	85.671	0.011	0.011	0.000	0.000	0.000	0.000
260	A	265	GLU	-1	-0.881	-0.952	83.279	0.013	0.013	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.021	-0.005	86.804	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	SER	0	-0.021	-0.033	88.379	0.000	0.000	0.000	0.000	0.000	0.000
263	A	268	GLU	-1	-0.914	-0.948	90.093	0.009	0.009	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.042	-0.031	86.895	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.037	-0.012	91.308	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.011	0.009	93.758	0.000	0.000	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.781	0.838	91.838	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	273	LEU	0	-0.019	-0.002	94.069	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	TYR	0	-0.050	-0.033	96.250	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	HIS	0	-0.047	-0.054	99.212	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.833	-0.859	96.656	0.010	0.010	0.000	0.000	0.000	0.000
272	A	277	GLY	0	-0.033	0.006	98.233	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	VAL	0	-0.021	-0.019	98.820	0.000	0.000	0.000	0.000	0.000	0.000
274	A	279	ASP	-1	-0.809	-0.866	99.273	0.011	0.011	0.000	0.000	0.000	0.000
275	A	280	GLY	0	0.045	0.019	102.132	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	ILE	0	-0.032	-0.026	100.190	0.000	0.000	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.023	-0.009	104.088	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	PHE	0	-0.014	-0.005	100.613	0.000	0.000	0.000	0.000	0.000	0.000
279	A	284	SER	0	0.034	0.007	106.665	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	ASP	-1	-0.773	-0.847	108.576	0.007	0.007	0.000	0.000	0.000	0.000
281	A	286	ALA	0	0.024	0.004	110.607	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	ASP	-1	-0.916	-0.959	111.614	0.007	0.007	0.000	0.000	0.000	0.000
283	A	288	GLY	0	-0.039	-0.027	112.791	0.000	0.000	0.000	0.000	0.000	0.000
284	A	289	THR	0	-0.076	-0.020	113.823	0.000	0.000	0.000	0.000	0.000	0.000
285	A	290	ILE	0	0.032	0.005	110.752	0.000	0.000	0.000	0.000	0.000	0.000
286	A	291	ARG	1	0.971	0.986	103.821	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	292	GLY	0	-0.064	-0.050	107.110	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.036	0.033	107.224	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASN	0	0.052	0.031	102.280	0.000	0.000	0.000	0.000	0.000	0.000
290	A	295	GLU	-1	-0.778	-0.900	104.218	0.009	0.009	0.000	0.000	0.000	0.000
291	A	296	ALA	0	-0.013	0.029	103.739	0.000	0.000	0.000	0.000	0.000	0.000
292	A	297	PHE	0	0.055	0.002	105.814	0.000	0.000	0.000	0.000	0.000	0.000
293	A	298	LEU	0	-0.048	-0.012	108.460	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	ASN	0	-0.040	-0.026	108.577	0.000	0.000	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.041	0.000	106.369	0.000	0.000	0.000	0.000	0.000	0.000
296	A	301	THR	0	-0.051	-0.030	110.979	0.000	0.000	0.000	0.000	0.000	0.000
297	A	302	ASP	-1	-0.908	-0.948	113.922	0.008	0.008	0.000	0.000	0.000	0.000
298	A	303	SER	0	-0.019	-0.010	113.880	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	SER	0	-0.031	-0.015	114.467	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	SER	0	0.013	-0.013	113.439	0.000	0.000	0.000	0.000	0.000	0.000
301	A	306	LEU	0	0.057	0.029	107.897	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	ALA	0	-0.058	-0.045	111.940	0.000	0.000	0.000	0.000	0.000	0.000
303	A	308	ALA	0	-0.021	0.001	114.563	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	ILE	0	0.042	0.021	112.056	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	ARG	1	0.899	0.957	108.710	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	311	GLY	0	-0.032	-0.008	114.380	0.000	0.000	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.856	0.928	116.490	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	313	SER	0	0.013	0.005	116.389	0.000	0.000	0.000	0.000	0.000	0.000
309	A	314	ILE	0	0.055	0.012	111.216	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ALA	0	-0.027	-0.021	115.319	0.000	0.000	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.872	-0.919	118.406	0.007	0.007	0.000	0.000	0.000	0.000
312	A	317	PHE	0	0.011	0.002	114.973	0.000	0.000	0.000	0.000	0.000	0.000
313	A	318	LEU	0	-0.025	-0.001	112.468	0.000	0.000	0.000	0.000	0.000	0.000
314	A	319	ALA	0	0.030	0.020	116.509	0.000	0.000	0.000	0.000	0.000	0.000
315	A	320	ARG	1	0.778	0.880	113.749	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	321	GLY	0	0.024	0.013	119.169	0.000	0.000	0.000	0.000	0.000	0.000
317	A	322	SER	0	-0.006	-0.019	118.391	0.000	0.000	0.000	0.000	0.000	0.000
318	A	323	VAL	0	0.015	0.005	117.761	0.000	0.000	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.701	-0.805	114.706	0.008	0.008	0.000	0.000	0.000	0.000
320	A	325	LEU	0	0.008	0.024	113.885	0.000	0.000	0.000	0.000	0.000	0.000
321	A	326	ARG	1	0.863	0.899	113.768	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	327	VAL	0	0.012	0.018	111.848	0.000	0.000	0.000	0.000	0.000	0.000
323	A	328	LEU	0	0.012	0.020	108.599	0.000	0.000	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.019	0.011	109.094	0.000	0.000	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.869	-0.927	109.617	0.008	0.008	0.000	0.000	0.000	0.000
326	A	331	SER	0	-0.060	-0.040	107.810	0.000	0.000	0.000	0.000	0.000	0.000
327	A	332	VAL	0	-0.038	-0.019	104.724	0.000	0.000	0.000	0.000	0.000	0.000
328	A	333	ARG	1	0.939	0.989	104.865	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	334	ARG	1	0.870	0.959	106.225	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	335	THR	0	-0.009	-0.009	101.026	0.000	0.000	0.000	0.000	0.000	0.000
331	A	336	GLY	0	0.014	0.021	100.893	0.000	0.000	0.000	0.000	0.000	0.000
332	A	337	GLN	0	-0.037	-0.034	95.773	0.000	0.000	0.000	0.000	0.000	0.000
333	A	338	LEU	0	-0.003	0.003	101.416	0.000	0.000	0.000	0.000	0.000	0.000
334	A	339	ARG	1	0.934	0.959	98.348	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.005	-0.009	101.664	0.000	0.000	0.000	0.000	0.000	0.000
336	A	341	TYR	0	-0.047	-0.038	104.347	0.000	0.000	0.000	0.000	0.000	0.000
337	A	342	ALA	0	0.058	0.049	108.067	0.000	0.000	0.000	0.000	0.000	0.000
338	A	343	THR	0	-0.072	-0.066	110.323	0.000	0.000	0.000	0.000	0.000	0.000
339	A	344	ARG	1	0.901	0.944	113.121	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	345	LEU	0	0.041	0.026	110.894	0.000	0.000	0.000	0.000	0.000	0.000
341	A	346	THR	0	-0.041	-0.017	115.331	0.000	0.000	0.000	0.000	0.000	0.000
342	A	347	THR	0	0.011	-0.003	117.076	0.000	0.000	0.000	0.000	0.000	0.000
343	A	348	ASP	-1	-0.887	-0.934	119.201	0.007	0.007	0.000	0.000	0.000	0.000
344	A	349	PHE	0	-0.079	-0.045	120.936	0.000	0.000	0.000	0.000	0.000	0.000
345	A	350	ALA	0	0.019	0.029	118.337	0.000	0.000	0.000	0.000	0.000	0.000
346	A	351	GLY	0	-0.008	-0.006	119.829	0.000	0.000	0.000	0.000	0.000	0.000
347	A	352	GLN	0	-0.008	-0.003	118.130	0.000	0.000	0.000	0.000	0.000	0.000
348	A	353	ILE	0	0.039	0.029	111.807	0.000	0.000	0.000	0.000	0.000	0.000
349	A	354	ALA	0	-0.048	-0.013	112.233	0.000	0.000	0.000	0.000	0.000	0.000
350	A	355	ALA	0	0.054	0.023	109.530	0.000	0.000	0.000	0.000	0.000	0.000
351	A	356	GLU	-1	-0.959	-0.982	104.904	0.011	0.011	0.000	0.000	0.000	0.000
352	A	357	ILE	0	-0.018	-0.021	105.979	0.000	0.000	0.000	0.000	0.000	0.000
353	A	358	SER	0	-0.025	0.005	101.700	0.000	0.000	0.000	0.000	0.000	0.000
354	A	359	ALA	0	0.021	-0.002	103.552	0.000	0.000	0.000	0.000	0.000	0.000
355	A	360	THR	0	-0.013	-0.009	98.941	0.000	0.000	0.000	0.000	0.000	0.000
356	A	361	TRP	0	-0.035	-0.050	102.168	0.000	0.000	0.000	0.000	0.000	0.000
357	A	362	LEU	0	-0.028	-0.009	98.679	0.000	0.000	0.000	0.000	0.000	0.000
358	A	363	ASP	-1	-0.894	-0.944	101.352	0.008	0.008	0.000	0.000	0.000	0.000
359	A	364	ASP	-1	-0.752	-0.882	101.451	0.008	0.008	0.000	0.000	0.000	0.000
360	A	365	ARG	1	0.867	0.937	100.220	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	366	GLU	-1	-0.982	-0.978	105.110	0.006	0.006	0.000	0.000	0.000	0.000
362	A	367	ARG	1	0.777	0.851	106.027	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	368	PRO	0	-0.007	0.006	105.389	0.000	0.000	0.000	0.000	0.000	0.000
364	A	369	LEU	0	-0.044	-0.023	103.453	0.000	0.000	0.000	0.000	0.000	0.000
365	A	370	LEU	0	-0.035	-0.008	105.010	0.000	0.000	0.000	0.000	0.000	0.000
366	A	371	VAL	0	0.001	-0.008	101.428	0.000	0.000	0.000	0.000	0.000	0.000
367	A	372	LEU	0	-0.022	-0.016	104.291	0.000	0.000	0.000	0.000	0.000	0.000
368	A	373	VAL	0	0.017	0.007	100.106	0.000	0.000	0.000	0.000	0.000	0.000
369	A	374	VAL	0	-0.035	-0.023	103.468	0.000	0.000	0.000	0.000	0.000	0.000
370	A	375	ARG	1	0.820	0.878	97.594	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	376	ASP	-1	-0.842	-0.931	105.547	0.009	0.009	0.000	0.000	0.000	0.000
372	A	377	THR	0	-0.052	-0.025	106.421	0.000	0.000	0.000	0.000	0.000	0.000
373	A	378	SER	0	-0.008	-0.009	107.755	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:6:SER)