FMO DATABASE

FMODB ID: G51Q1

Calculation Name: 1XIX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XIX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EY50

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5344776.04608
FMO2-HF: Nuclear repulsion	5210291.621004
FMO2-HF: Total energy	-134484.425076
FMO2-MP2: Total energy	-134875.670269

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:1:PRO)

Summations of interaction energy for fragment #1(A:1: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.
-12.389	-2.119	6.23	-6.321	-10.179	-0.042

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	-0.013	-0.009	3.794	-0.696	1.260	-0.011	-0.900	-1.045	0.004
4	A	4	ASN	0	0.016	0.009	5.664	0.541	0.541	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.034	-0.003	8.231	0.039	0.039	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.071	-0.031	11.265	0.072	0.072	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.881	-0.930	9.620	-0.395	-0.395	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.002	-0.020	11.338	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.007	0.003	11.487	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.015	0.001	7.048	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.006	-0.011	8.992	-0.219	-0.219	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.815	-0.883	10.859	-0.602	-0.602	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.822	0.904	4.887	1.771	1.771	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.029	-0.009	6.940	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	15	GLH	0	-0.031	-0.060	9.762	0.042	0.042	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.922	-0.952	12.872	-0.626	-0.626	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.057	0.049	10.373	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.069	-0.035	10.644	0.115	0.115	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.771	0.850	13.855	0.633	0.633	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.096	-0.056	15.800	0.126	0.126	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.032	0.046	14.244	0.080	0.080	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.040	-0.020	16.373	0.029	0.029	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.057	-0.069	15.874	0.034	0.034	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.013	0.018	16.356	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.022	-0.033	17.121	0.077	0.077	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.054	0.022	17.923	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.074	-0.059	18.777	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.015	0.006	12.953	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.747	-0.782	14.111	-0.716	-0.716	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.053	0.024	11.065	0.076	0.076	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.085	-0.047	15.190	0.067	0.067	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.016	-0.004	18.026	0.087	0.087	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.049	0.020	16.290	0.051	0.051	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.927	0.968	16.773	0.521	0.521	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	0.008	20.910	0.041	0.041	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.861	0.942	20.611	0.292	0.292	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.028	0.001	21.443	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.052	-0.025	22.964	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.017	0.001	19.457	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.818	-0.883	15.754	-0.169	-0.169	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.010	0.001	13.837	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.006	9.169	0.049	0.049	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.844	-0.929	8.446	-1.072	-1.072	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.004	0.006	3.617	-0.666	-0.383	0.001	-0.072	-0.211	0.000
45	A	45	TYR	0	-0.009	-0.013	2.666	-1.655	1.742	1.535	-1.431	-3.501	-0.012
46	A	46	LEU	0	-0.007	0.001	2.186	-7.099	-5.801	4.290	-2.457	-3.131	-0.029
47	A	47	GLU	-1	-0.824	-0.910	3.477	-3.344	-2.196	0.038	-0.441	-0.745	-0.003
48	A	48	ASP	-1	-0.817	-0.905	5.483	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.933	-0.974	8.188	0.060	0.060	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.141	-0.077	10.804	0.116	0.116	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.007	0.008	7.102	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.041	-0.022	7.463	-0.254	-0.254	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.024	-0.012	5.592	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.021	-0.007	7.080	0.277	0.277	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.013	-0.005	7.350	0.246	0.246	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.023	0.011	6.548	-0.752	-0.752	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.002	0.005	7.597	0.534	0.534	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.001	-0.001	8.763	-0.313	-0.313	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.035	-0.001	8.647	0.259	0.259	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.019	-0.013	12.906	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.004	-0.018	13.833	0.040	0.040	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.016	-0.002	17.772	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.896	-0.960	21.527	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.007	-0.009	23.696	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.054	-0.030	26.500	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.004	-0.003	26.113	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.879	-0.938	24.955	0.034	0.034	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.820	0.921	21.044	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.883	0.949	18.664	0.104	0.104	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.013	-0.006	19.969	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.027	0.018	14.559	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.066	-0.060	16.681	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.042	0.020	13.194	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.072	-0.047	15.207	0.021	0.021	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.836	0.911	17.635	0.212	0.212	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.027	0.042	14.418	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.044	-0.032	11.013	0.075	0.075	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.020	-0.021	11.664	0.110	0.110	0.000	0.000	0.000	0.000
79	A	79	MET	0	0.024	-0.007	11.501	-0.179	-0.179	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.797	-0.846	13.720	-0.207	-0.207	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.004	-0.021	14.810	0.024	0.024	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.037	-0.032	16.442	0.044	0.044	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.904	-0.939	14.801	-0.105	-0.105	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.009	-0.037	15.040	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.870	-0.926	14.904	0.105	0.105	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.044	-0.016	9.044	0.084	0.084	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.013	10.314	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.748	-0.841	10.843	0.069	0.069	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.935	0.983	6.407	-0.345	-0.345	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.007	0.001	5.326	0.287	0.287	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.013	-0.019	6.866	-0.115	-0.115	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.857	-0.924	9.114	0.525	0.525	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.823	-0.899	3.065	7.152	9.150	0.376	-0.992	-1.382	-0.002
94	A	94	ALA	0	-0.021	-0.014	5.592	-0.268	-0.268	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.006	-0.013	7.698	0.033	0.033	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.780	0.878	3.481	-6.520	-6.330	0.001	-0.028	-0.164	0.000
97	A	97	ALA	0	-0.023	-0.008	6.158	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.065	-0.036	7.902	-0.082	-0.082	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.956	-0.974	10.952	0.366	0.366	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.000	0.005	12.519	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.806	0.885	13.205	0.028	0.028	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.015	0.002	16.146	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.061	0.022	17.975	0.025	0.025	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.044	-0.024	18.400	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.023	0.020	11.285	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.756	0.844	15.772	0.144	0.144	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.005	-0.009	14.821	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.755	-0.856	17.048	-0.234	-0.234	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.022	0.032	17.335	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.784	-0.862	19.246	-0.225	-0.225	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.005	0.000	20.665	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.034	-0.026	22.793	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.054	-0.045	25.498	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.036	-0.057	27.052	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.854	-0.913	27.877	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.863	-0.898	26.179	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.080	0.054	19.196	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.027	0.020	23.659	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.041	-0.034	25.033	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.014	0.014	21.238	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.015	-0.011	18.859	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.041	-0.020	21.173	0.023	0.023	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.915	-0.954	23.623	0.039	0.039	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.717	0.843	17.310	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.024	-0.005	18.903	0.023	0.023	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.096	-0.068	14.254	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.009	-0.005	20.281	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.010	-0.021	22.340	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.788	0.886	24.215	0.090	0.090	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.027	-0.036	25.832	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.810	0.880	28.610	0.076	0.076	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.023	0.008	28.782	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.034	-0.017	29.380	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.032	-0.013	32.420	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.880	-0.932	33.248	-0.073	-0.073	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.031	0.014	34.104	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.017	-0.017	35.221	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.034	-0.034	32.343	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	HIS	1	0.911	0.953	30.987	0.050	0.050	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.052	0.074	30.504	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.029	-0.021	26.300	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.033	-0.011	22.802	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.025	-0.005	23.241	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.006	0.025	26.458	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.912	0.932	27.147	0.093	0.093	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.006	0.021	28.676	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.023	-0.031	28.139	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.026	0.018	31.279	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.005	-0.002	28.841	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.025	-0.010	32.131	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.812	-0.906	31.193	-0.163	-0.163	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.022	0.000	32.728	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.010	-0.007	30.356	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.818	0.905	33.730	0.115	0.115	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.085	-0.052	36.870	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.035	0.021	36.531	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.925	-0.959	37.705	-0.093	-0.093	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.093	-0.042	39.067	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.942	0.980	39.730	0.081	0.081	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.013	-0.013	41.236	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.075	0.028	40.663	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.049	-0.038	41.849	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.879	-0.928	42.981	-0.084	-0.084	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.023	0.037	38.485	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.048	-0.026	39.569	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.041	0.011	45.100	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.070	0.000	48.503	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.947	0.977	50.849	0.057	0.057	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.030	0.009	44.854	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.908	0.970	47.389	0.075	0.075	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.048	-0.027	49.196	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.867	0.943	47.739	0.072	0.072	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.069	0.035	43.952	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.952	0.979	47.632	0.070	0.070	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.848	0.951	50.497	0.065	0.065	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.049	0.039	47.630	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.055	0.027	44.652	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.835	0.931	50.823	0.062	0.062	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.918	-0.972	53.822	-0.058	-0.058	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.030	0.008	53.946	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.086	-0.031	47.540	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.936	-0.966	48.027	-0.076	-0.076	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.040	-0.036	41.586	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.825	0.943	41.440	0.101	0.101	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.034	-0.037	37.169	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.068	0.046	35.906	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.021	0.009	29.695	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.015	-0.027	33.298	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.072	0.014	35.989	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.043	0.019	37.008	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.807	-0.866	37.307	-0.125	-0.125	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.028	-0.012	33.432	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.900	-0.946	36.995	-0.105	-0.105	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.869	-0.939	40.174	-0.097	-0.097	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.024	-0.006	34.812	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.019	-0.001	35.936	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	LYS	1	1.003	1.016	39.155	0.080	0.080	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.042	-0.011	41.040	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.029	-0.003	34.421	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.056	0.019	39.769	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.022	-0.018	41.500	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.054	-0.017	40.719	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.004	0.006	39.859	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.925	-0.962	41.735	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.761	0.876	45.094	0.078	0.078	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.120	-0.074	42.858	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.006	0.015	44.212	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.051	-0.016	38.386	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.015	-0.015	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.007	-0.007	36.148	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.925	0.969	28.708	0.162	0.162	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.055	0.024	32.181	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.080	0.031	33.266	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.834	-0.938	31.148	-0.131	-0.131	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.102	-0.040	26.312	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.025	-0.005	28.448	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.033	0.025	30.167	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.853	0.935	25.318	0.196	0.196	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.042	-0.017	25.502	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.046	-0.053	26.152	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.057	-0.014	26.360	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.067	-0.023	21.827	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.017	-0.008	20.412	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.754	-0.863	24.513	-0.263	-0.263	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.002	-0.013	26.946	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.893	-0.927	27.977	-0.188	-0.188	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.062	-0.022	23.404	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.033	0.003	26.556	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.853	0.925	28.823	0.185	0.185	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.019	-0.006	32.527	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.003	-0.010	34.098	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.012	-0.014	38.497	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.006	0.007	41.851	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.866	-0.959	44.947	-0.084	-0.084	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.764	0.854	48.397	0.061	0.061	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.837	-0.898	52.024	-0.056	-0.056	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.039	0.030	51.984	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.915	0.969	51.821	0.061	0.061	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.046	0.029	44.082	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.067	-0.030	47.040	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.028	-0.032	42.964	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.012	0.017	39.306	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.012	-0.005	36.712	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.043	-0.002	30.740	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.013	-0.010	30.903	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.012	-0.012	25.150	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.878	0.951	26.109	0.254	0.254	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.027	-0.061	17.160	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.064	0.051	20.829	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.839	0.903	21.461	0.268	0.268	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.795	0.866	23.643	0.291	0.291	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.016	0.023	26.103	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.034	-0.034	23.725	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.007	-0.002	28.785	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.034	-0.002	25.340	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.031	0.007	27.242	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.005	-0.005	33.434	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.045	0.028	37.204	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.051	-0.034	40.455	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.020	0.027	44.187	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.816	-0.901	47.309	-0.067	-0.067	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.047	-0.021	50.151	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.038	-0.026	51.693	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.099	0.040	47.758	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.006	-0.002	49.541	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.014	-0.013	48.462	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.088	0.040	46.093	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.023	0.007	42.495	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.042	-0.032	42.149	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.022	0.021	43.365	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.025	0.013	38.612	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	GLN	0	0.022	0.033	36.488	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.025	-0.015	38.855	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.883	-0.947	39.790	-0.109	-0.109	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.082	-0.005	34.823	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.018	-0.013	35.032	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.005	-0.019	36.317	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	TRP	0	0.001	0.003	29.640	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.011	-0.002	32.068	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.026	-0.010	32.876	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.868	-0.919	35.272	-0.129	-0.129	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.079	-0.050	30.159	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.091	-0.036	30.285	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.005	0.006	27.322	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.790	-0.874	26.985	-0.197	-0.197	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.078	-0.037	26.381	0.016	0.016	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.024	-0.014	29.622	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.791	-0.883	27.531	-0.187	-0.187	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.005	-0.012	30.559	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.029	0.024	30.068	0.006	0.006	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.027	-0.004	30.942	0.007	0.007	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.117	-0.046	32.093	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.920	-0.959	34.463	-0.082	-0.082	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.006	-0.008	36.621	0.004	0.004	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.894	-0.953	38.335	-0.083	-0.083	0.000	0.000	0.000	0.000
296	A	296	SER	0	0.024	-0.016	39.887	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.044	-0.030	43.342	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.933	-0.945	45.311	-0.054	-0.054	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.739	-0.863	39.060	-0.088	-0.088	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.009	-0.023	42.733	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.017	0.005	36.200	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.004	0.006	38.714	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.014	-0.009	40.127	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.057	-0.034	39.429	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.879	0.914	33.883	0.129	0.129	0.000	0.000	0.000	0.000
306	A	306	HIS	0	0.101	0.061	39.295	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.167	-0.073	41.209	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.002	-0.011	39.070	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	VAL	0	0.039	0.046	35.525	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.755	0.856	38.744	0.084	0.084	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.852	-0.901	36.897	-0.098	-0.098	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.025	0.011	36.756	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.007	0.001	34.359	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.862	0.936	27.827	0.167	0.167	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.730	-0.820	29.827	-0.091	-0.091	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.010	-0.010	24.438	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ILE	0	0.033	0.014	21.461	0.016	0.016	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.016	-0.001	24.273	0.017	0.017	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.789	-0.890	21.617	-0.153	-0.153	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.012	0.019	17.969	0.030	0.030	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.704	-0.808	18.349	-0.130	-0.130	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.902	0.957	13.128	-0.174	-0.174	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.028	-0.030	17.323	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.030	-0.009	14.805	0.033	0.033	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.845	-0.910	18.831	0.088	0.088	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.008	-0.025	22.260	-0.020	-0.020	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.956	-0.959	25.048	0.043	0.043	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.070	0.028	24.684	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.071	-0.069	22.852	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.005	0.009	25.453	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.971	-0.978	29.011	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.064	-0.045	25.651	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.053	-0.009	24.683	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.839	0.908	28.158	0.026	0.026	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.910	-0.946	31.003	-0.046	-0.046	0.000	0.000	0.000	0.000

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