FMO DATABASE

FMODB ID: K9RQ3

Calculation Name: 5X5Y-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X5Y

Chain ID: G

ChEMBL ID:

UniProt ID: Q9HVV6

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5008359.115088
FMO2-HF: Nuclear repulsion	4872478.354494
FMO2-HF: Total energy	-135880.760595
FMO2-MP2: Total energy	-136280.632197

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(G:1:MET)

Summations of interaction energy for fragment #1(G:1:MET)

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.
-7.157	-8.329	19.802	-5.344	-13.287	0.007

Interaction energy analysis for fragmet #1(G:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.024

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	G	3	LYS	1	0.966	0.970	3.805	-5.373	-3.496	-0.025	-0.867	-0.986	0.002
4	G	4	LEU	0	0.101	0.042	2.234	-2.418	-2.269	4.316	-1.052	-3.413	-0.004
5	G	5	ASP	-1	-0.811	-0.882	3.087	-4.069	-3.014	0.038	-0.232	-0.861	0.000
6	G	6	ARG	1	0.965	0.977	4.698	-0.812	-0.625	-0.001	-0.022	-0.164	0.000
7	G	7	TYR	0	-0.053	0.001	7.052	-0.044	-0.044	0.000	0.000	0.000	0.000
8	G	8	ILE	0	0.030	0.000	4.629	-0.194	-0.095	-0.001	-0.003	-0.095	0.000
9	G	9	GLY	0	0.034	0.018	7.899	0.007	0.007	0.000	0.000	0.000	0.000
10	G	10	VAL	0	0.009	-0.008	9.701	0.026	0.026	0.000	0.000	0.000	0.000
11	G	11	THR	0	-0.015	0.000	11.335	0.011	0.011	0.000	0.000	0.000	0.000
12	G	12	VAL	0	0.012	-0.012	10.759	0.008	0.008	0.000	0.000	0.000	0.000
13	G	13	PHE	0	-0.010	0.008	13.364	0.017	0.017	0.000	0.000	0.000	0.000
14	G	14	VAL	0	0.024	0.004	15.417	0.011	0.011	0.000	0.000	0.000	0.000
15	G	15	ALA	0	-0.009	0.008	16.285	0.010	0.010	0.000	0.000	0.000	0.000
16	G	16	ILE	0	-0.025	-0.014	15.921	0.005	0.005	0.000	0.000	0.000	0.000
17	G	17	LEU	0	-0.037	-0.001	19.183	0.012	0.012	0.000	0.000	0.000	0.000
18	G	18	ALA	0	0.014	0.009	21.195	0.008	0.008	0.000	0.000	0.000	0.000
19	G	19	VAL	0	-0.034	-0.009	21.158	0.006	0.006	0.000	0.000	0.000	0.000
20	G	20	LEU	0	0.014	-0.002	23.286	0.004	0.004	0.000	0.000	0.000	0.000
21	G	21	GLY	0	0.010	0.013	25.247	0.006	0.006	0.000	0.000	0.000	0.000
22	G	22	VAL	0	-0.008	-0.010	26.676	0.005	0.005	0.000	0.000	0.000	0.000
23	G	23	ILE	0	-0.036	-0.021	26.529	0.003	0.003	0.000	0.000	0.000	0.000
24	G	24	LEU	0	0.015	0.017	29.093	0.002	0.002	0.000	0.000	0.000	0.000
25	G	25	GLY	0	0.023	0.012	31.046	0.004	0.004	0.000	0.000	0.000	0.000
26	G	26	LEU	0	-0.011	-0.014	31.300	0.003	0.003	0.000	0.000	0.000	0.000
27	G	27	ALA	0	0.000	0.006	33.249	0.002	0.002	0.000	0.000	0.000	0.000
28	G	28	LEU	0	-0.001	-0.021	34.426	0.002	0.002	0.000	0.000	0.000	0.000
29	G	29	LEU	0	-0.026	0.006	36.778	0.003	0.003	0.000	0.000	0.000	0.000
30	G	30	PHE	0	-0.006	-0.027	37.075	0.002	0.002	0.000	0.000	0.000	0.000
31	G	31	ALA	0	-0.010	0.005	39.204	0.001	0.001	0.000	0.000	0.000	0.000
32	G	32	PHE	0	-0.014	-0.010	40.987	0.002	0.002	0.000	0.000	0.000	0.000
33	G	33	ILE	0	-0.064	-0.038	41.792	0.002	0.002	0.000	0.000	0.000	0.000
34	G	34	ASP	-1	-0.964	-0.985	43.579	-0.039	-0.039	0.000	0.000	0.000	0.000
35	G	35	GLU	-1	-0.930	-0.947	44.645	-0.036	-0.036	0.000	0.000	0.000	0.000
36	G	36	LEU	0	-0.084	-0.047	47.042	0.003	0.003	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.060	-0.031	49.687	0.002	0.002	0.000	0.000	0.000	0.000
38	G	38	ASP	-1	-0.836	-0.913	50.507	-0.031	-0.031	0.000	0.000	0.000	0.000
39	G	39	ILE	0	-0.132	-0.048	51.992	0.001	0.001	0.000	0.000	0.000	0.000
40	G	40	SER	0	0.059	0.030	54.666	0.001	0.001	0.000	0.000	0.000	0.000
41	G	41	ALA	0	-0.054	-0.033	57.455	0.001	0.001	0.000	0.000	0.000	0.000
42	G	42	SER	0	-0.028	-0.001	57.135	0.001	0.001	0.000	0.000	0.000	0.000
43	G	43	TYR	0	0.006	-0.029	52.802	0.001	0.001	0.000	0.000	0.000	0.000
44	G	44	GLY	0	0.045	0.027	52.590	-0.001	-0.001	0.000	0.000	0.000	0.000
45	G	45	ILE	0	0.050	0.031	48.544	-0.001	-0.001	0.000	0.000	0.000	0.000
46	G	46	GLY	0	-0.015	-0.006	48.227	-0.001	-0.001	0.000	0.000	0.000	0.000
47	G	47	ASP	-1	-0.890	-0.962	47.923	-0.026	-0.026	0.000	0.000	0.000	0.000
48	G	48	ALA	0	0.083	0.050	46.656	-0.002	-0.002	0.000	0.000	0.000	0.000
49	G	49	LEU	0	-0.015	-0.017	42.670	-0.002	-0.002	0.000	0.000	0.000	0.000
50	G	50	ARG	1	0.923	0.959	43.026	0.016	0.016	0.000	0.000	0.000	0.000
51	G	51	PHE	0	0.064	0.039	43.243	-0.002	-0.002	0.000	0.000	0.000	0.000
52	G	52	ILE	0	0.028	0.008	39.335	-0.003	-0.003	0.000	0.000	0.000	0.000
53	G	53	PHE	0	-0.018	0.014	37.124	-0.004	-0.004	0.000	0.000	0.000	0.000
54	G	54	LEU	0	-0.049	-0.018	38.346	-0.001	-0.001	0.000	0.000	0.000	0.000
55	G	55	THR	0	-0.026	-0.042	38.474	-0.003	-0.003	0.000	0.000	0.000	0.000
56	G	56	ALA	0	-0.014	0.003	34.612	-0.005	-0.005	0.000	0.000	0.000	0.000
57	G	57	PRO	0	-0.023	-0.022	32.756	-0.006	-0.006	0.000	0.000	0.000	0.000
58	G	58	ARG	1	0.910	0.973	32.512	0.057	0.057	0.000	0.000	0.000	0.000
59	G	59	ARG	1	0.896	0.945	32.821	0.046	0.046	0.000	0.000	0.000	0.000
60	G	60	ALA	0	0.011	0.004	28.621	-0.007	-0.007	0.000	0.000	0.000	0.000
61	G	61	TYR	0	0.006	0.000	27.493	-0.009	-0.009	0.000	0.000	0.000	0.000
62	G	62	ASP	-1	-0.863	-0.935	28.268	-0.101	-0.101	0.000	0.000	0.000	0.000
63	G	63	MET	0	-0.052	-0.032	27.618	-0.005	-0.005	0.000	0.000	0.000	0.000
64	G	64	LEU	0	-0.016	0.016	22.744	-0.010	-0.010	0.000	0.000	0.000	0.000
65	G	65	PRO	0	-0.001	-0.002	22.864	-0.016	-0.016	0.000	0.000	0.000	0.000
66	G	66	MET	0	0.021	0.005	22.473	-0.018	-0.018	0.000	0.000	0.000	0.000
67	G	67	ALA	0	0.015	0.005	22.993	-0.006	-0.006	0.000	0.000	0.000	0.000
68	G	68	ALA	0	0.050	0.028	18.914	-0.008	-0.008	0.000	0.000	0.000	0.000
69	G	69	LEU	0	-0.010	-0.002	18.180	-0.028	-0.028	0.000	0.000	0.000	0.000
70	G	70	ILE	0	0.011	-0.005	18.803	-0.014	-0.014	0.000	0.000	0.000	0.000
71	G	71	GLY	0	0.048	0.019	18.728	0.004	0.004	0.000	0.000	0.000	0.000
72	G	72	CYS	0	-0.033	-0.025	14.286	-0.019	-0.019	0.000	0.000	0.000	0.000
73	G	73	LEU	0	-0.051	-0.012	14.759	-0.022	-0.022	0.000	0.000	0.000	0.000
74	G	74	VAL	0	0.011	0.014	17.201	0.011	0.011	0.000	0.000	0.000	0.000
75	G	75	GLY	0	0.019	0.017	13.792	0.021	0.021	0.000	0.000	0.000	0.000
76	G	76	LEU	0	0.019	-0.001	9.241	-0.003	-0.003	0.000	0.000	0.000	0.000
77	G	77	GLY	0	0.020	0.008	12.728	0.010	0.010	0.000	0.000	0.000	0.000
78	G	78	THR	0	-0.028	0.026	15.471	0.027	0.027	0.000	0.000	0.000	0.000
79	G	79	LEU	0	0.037	0.013	8.480	0.000	0.000	0.000	0.000	0.000	0.000
80	G	80	ALA	0	-0.080	-0.044	12.440	0.019	0.019	0.000	0.000	0.000	0.000
81	G	81	SER	0	-0.090	-0.102	13.582	0.021	0.021	0.000	0.000	0.000	0.000
82	G	82	ASN	0	-0.005	0.008	14.768	0.005	0.005	0.000	0.000	0.000	0.000
83	G	83	SER	0	-0.026	-0.022	14.430	0.025	0.025	0.000	0.000	0.000	0.000
84	G	84	GLU	-1	-0.813	-0.899	9.936	0.108	0.108	0.000	0.000	0.000	0.000
85	G	85	LEU	0	0.019	-0.008	8.121	-0.063	-0.063	0.000	0.000	0.000	0.000
86	G	86	THR	0	-0.042	-0.023	9.076	-0.078	-0.078	0.000	0.000	0.000	0.000
87	G	87	ILE	0	0.044	0.022	9.304	-0.016	-0.016	0.000	0.000	0.000	0.000
88	G	88	MET	0	-0.028	0.003	4.458	-0.534	-0.319	0.002	-0.051	-0.166	0.000
89	G	89	ARG	1	0.885	0.929	6.168	0.337	0.337	0.000	0.000	0.000	0.000
90	G	90	ALA	0	-0.059	-0.005	8.127	0.045	0.045	0.000	0.000	0.000	0.000
91	G	91	ALA	0	0.030	0.018	7.655	0.069	0.069	0.000	0.000	0.000	0.000
92	G	92	GLY	0	0.014	0.013	8.116	0.165	0.165	0.000	0.000	0.000	0.000
93	G	93	VAL	0	-0.070	-0.023	2.423	-0.992	-0.737	1.789	-0.366	-1.678	-0.007
94	G	94	SER	0	0.040	0.011	4.848	-0.115	-0.069	-0.001	-0.002	-0.043	0.000
95	G	95	LEU	0	0.074	0.021	5.722	-0.278	-0.278	0.000	0.000	0.000	0.000
96	G	96	SER	0	0.028	0.003	8.074	-0.035	-0.035	0.000	0.000	0.000	0.000
97	G	97	ARG	1	0.842	0.918	1.875	4.523	-0.590	13.686	-2.740	-5.833	0.016
98	G	98	ILE	0	0.026	0.009	4.816	-0.135	-0.135	0.000	0.000	0.000	0.000
99	G	99	VAL	0	0.020	0.015	5.988	0.143	0.143	0.000	0.000	0.000	0.000
100	G	100	TRP	0	0.035	0.009	6.641	0.064	0.064	0.000	0.000	0.000	0.000
101	G	101	ALA	0	-0.051	-0.030	4.379	0.010	0.068	-0.001	-0.009	-0.048	0.000
102	G	102	VAL	0	0.010	0.002	6.537	0.192	0.192	0.000	0.000	0.000	0.000
103	G	103	MET	0	0.020	0.016	9.712	0.104	0.104	0.000	0.000	0.000	0.000
104	G	104	LYS	1	0.875	0.952	6.183	1.483	1.483	0.000	0.000	0.000	0.000
105	G	105	PRO	0	0.003	0.006	10.383	0.077	0.077	0.000	0.000	0.000	0.000
106	G	106	MET	0	0.034	0.035	13.652	0.046	0.046	0.000	0.000	0.000	0.000
107	G	107	LEU	0	-0.027	-0.028	13.935	0.037	0.037	0.000	0.000	0.000	0.000
108	G	108	VAL	0	-0.012	-0.001	14.831	0.035	0.035	0.000	0.000	0.000	0.000
109	G	109	LEU	0	0.016	-0.003	17.453	0.031	0.031	0.000	0.000	0.000	0.000
110	G	110	MET	0	-0.033	0.004	19.411	0.022	0.022	0.000	0.000	0.000	0.000
111	G	111	LEU	0	-0.014	-0.014	18.621	0.017	0.017	0.000	0.000	0.000	0.000
112	G	112	ALA	0	-0.005	-0.002	21.354	0.018	0.018	0.000	0.000	0.000	0.000
113	G	113	GLY	0	0.030	0.006	23.084	0.017	0.017	0.000	0.000	0.000	0.000
114	G	114	ILE	0	-0.020	-0.021	24.853	0.012	0.012	0.000	0.000	0.000	0.000
115	G	115	LEU	0	0.022	0.018	25.583	0.010	0.010	0.000	0.000	0.000	0.000
116	G	116	VAL	0	-0.018	0.006	26.927	0.011	0.011	0.000	0.000	0.000	0.000
117	G	117	GLY	0	0.015	0.001	28.981	0.009	0.009	0.000	0.000	0.000	0.000
118	G	118	GLU	-1	-0.932	-0.982	30.893	-0.083	-0.083	0.000	0.000	0.000	0.000
119	G	119	TYR	0	0.007	0.001	30.948	0.004	0.004	0.000	0.000	0.000	0.000
120	G	120	VAL	0	-0.043	-0.024	32.443	0.007	0.007	0.000	0.000	0.000	0.000
121	G	121	ALA	0	0.010	0.023	33.431	0.005	0.005	0.000	0.000	0.000	0.000
122	G	122	PRO	0	0.016	0.016	35.293	0.005	0.005	0.000	0.000	0.000	0.000
123	G	123	TRP	0	0.005	0.007	36.732	0.003	0.003	0.000	0.000	0.000	0.000
124	G	124	THR	0	-0.027	-0.027	37.174	0.003	0.003	0.000	0.000	0.000	0.000
125	G	125	GLU	-1	-0.715	-0.868	38.728	-0.051	-0.051	0.000	0.000	0.000	0.000
126	G	126	ASN	0	-0.027	-0.014	40.598	0.002	0.002	0.000	0.000	0.000	0.000
127	G	127	ILE	0	-0.037	-0.013	43.075	0.003	0.003	0.000	0.000	0.000	0.000
128	G	128	ALA	0	0.002	0.010	42.027	0.003	0.003	0.000	0.000	0.000	0.000
129	G	129	GLN	0	0.011	-0.016	42.428	0.004	0.004	0.000	0.000	0.000	0.000
130	G	130	SER	0	-0.057	-0.028	46.020	0.002	0.002	0.000	0.000	0.000	0.000
131	G	131	GLY	0	-0.010	-0.008	48.004	0.002	0.002	0.000	0.000	0.000	0.000
132	G	132	ARG	1	0.975	1.010	46.262	0.039	0.039	0.000	0.000	0.000	0.000
133	G	133	ALA	0	-0.039	-0.023	49.285	0.001	0.001	0.000	0.000	0.000	0.000
134	G	134	LEU	0	-0.050	-0.027	51.537	0.001	0.001	0.000	0.000	0.000	0.000
135	G	135	ALA	0	-0.001	0.010	52.819	0.001	0.001	0.000	0.000	0.000	0.000
136	G	136	GLN	0	-0.022	-0.002	50.911	0.001	0.001	0.000	0.000	0.000	0.000
137	G	137	GLY	0	-0.007	-0.014	54.304	0.001	0.001	0.000	0.000	0.000	0.000
138	G	138	GLY	0	-0.026	0.005	55.557	-0.001	-0.001	0.000	0.000	0.000	0.000
139	G	139	GLY	0	-0.075	-0.041	56.409	0.001	0.001	0.000	0.000	0.000	0.000
140	G	140	ASP	-1	-0.841	-0.915	59.312	-0.023	-0.023	0.000	0.000	0.000	0.000
141	G	141	SER	0	-0.054	-0.039	60.250	-0.001	-0.001	0.000	0.000	0.000	0.000
142	G	142	GLN	0	-0.033	-0.015	60.657	-0.001	-0.001	0.000	0.000	0.000	0.000
143	G	143	SER	0	0.039	0.028	54.557	0.000	0.000	0.000	0.000	0.000	0.000
144	G	144	SER	0	0.037	0.026	53.271	-0.001	-0.001	0.000	0.000	0.000	0.000
145	G	145	LYS	1	0.941	0.960	45.692	0.049	0.049	0.000	0.000	0.000	0.000
146	G	146	ARG	1	0.941	0.971	48.030	0.046	0.046	0.000	0.000	0.000	0.000
147	G	147	GLY	0	0.061	0.041	53.839	-0.001	-0.001	0.000	0.000	0.000	0.000
148	G	148	LEU	0	-0.034	-0.010	56.556	0.000	0.000	0.000	0.000	0.000	0.000
149	G	149	TRP	0	0.031	0.014	58.177	0.002	0.002	0.000	0.000	0.000	0.000
150	G	150	HIS	0	0.005	0.000	61.869	-0.001	-0.001	0.000	0.000	0.000	0.000
151	G	151	ARG	1	0.901	0.956	63.762	0.028	0.028	0.000	0.000	0.000	0.000
152	G	152	GLN	0	0.046	0.025	67.222	-0.001	-0.001	0.000	0.000	0.000	0.000
153	G	153	GLY	0	0.016	0.009	68.886	0.001	0.001	0.000	0.000	0.000	0.000
154	G	154	ARG	1	0.916	0.946	72.632	0.021	0.021	0.000	0.000	0.000	0.000
155	G	155	GLU	-1	-0.901	-0.945	69.045	-0.024	-0.024	0.000	0.000	0.000	0.000
156	G	156	TYR	0	-0.048	-0.032	68.108	-0.001	-0.001	0.000	0.000	0.000	0.000
157	G	157	ILE	0	0.018	0.006	62.553	0.001	0.001	0.000	0.000	0.000	0.000
158	G	158	HIS	0	-0.013	-0.003	59.515	-0.002	-0.002	0.000	0.000	0.000	0.000
159	G	159	ILE	0	-0.036	-0.016	56.253	0.001	0.001	0.000	0.000	0.000	0.000
160	G	160	ASN	0	-0.036	-0.025	56.288	-0.001	-0.001	0.000	0.000	0.000	0.000
161	G	161	ALA	0	0.008	-0.010	51.443	-0.002	-0.002	0.000	0.000	0.000	0.000
162	G	162	VAL	0	0.015	0.008	51.534	0.001	0.001	0.000	0.000	0.000	0.000
163	G	163	GLN	0	0.019	0.005	47.416	-0.004	-0.004	0.000	0.000	0.000	0.000
164	G	164	PRO	0	-0.017	-0.011	45.184	0.001	0.001	0.000	0.000	0.000	0.000
165	G	165	ASN	0	-0.040	-0.027	45.710	-0.003	-0.003	0.000	0.000	0.000	0.000
166	G	166	GLY	0	0.040	0.031	48.615	0.001	0.001	0.000	0.000	0.000	0.000
167	G	167	VAL	0	-0.062	-0.017	50.981	0.002	0.002	0.000	0.000	0.000	0.000
168	G	168	LEU	0	-0.032	-0.009	53.043	-0.001	-0.001	0.000	0.000	0.000	0.000
169	G	169	TYR	0	-0.017	-0.023	50.615	0.002	0.002	0.000	0.000	0.000	0.000
170	G	170	GLY	0	0.011	0.008	55.946	-0.001	-0.001	0.000	0.000	0.000	0.000
171	G	171	VAL	0	0.027	0.017	59.081	-0.001	-0.001	0.000	0.000	0.000	0.000
172	G	172	THR	0	-0.007	-0.001	61.668	0.001	0.001	0.000	0.000	0.000	0.000
173	G	173	ARG	1	0.950	0.968	64.973	0.023	0.023	0.000	0.000	0.000	0.000
174	G	174	TYR	0	-0.015	-0.005	67.676	0.001	0.001	0.000	0.000	0.000	0.000
175	G	175	ARG	1	0.942	0.963	70.724	0.019	0.019	0.000	0.000	0.000	0.000
176	G	176	PHE	0	-0.017	-0.009	73.746	0.001	0.001	0.000	0.000	0.000	0.000
177	G	177	ASP	-1	-0.757	-0.870	76.838	-0.018	-0.018	0.000	0.000	0.000	0.000
178	G	178	GLU	-1	-1.029	-1.045	79.636	-0.020	-0.020	0.000	0.000	0.000	0.000
179	G	179	GLN	0	0.002	0.009	81.575	0.000	0.000	0.000	0.000	0.000	0.000
180	G	180	ARG	1	0.900	0.951	79.110	0.019	0.019	0.000	0.000	0.000	0.000
181	G	181	GLY	0	-0.004	0.016	79.069	0.000	0.000	0.000	0.000	0.000	0.000
182	G	182	LEU	0	-0.028	-0.016	74.049	0.000	0.000	0.000	0.000	0.000	0.000
183	G	183	GLU	-1	-0.847	-0.942	77.945	-0.018	-0.018	0.000	0.000	0.000	0.000
184	G	184	SER	0	-0.092	-0.073	73.755	0.000	0.000	0.000	0.000	0.000	0.000
185	G	185	ALA	0	0.024	0.054	71.371	-0.001	-0.001	0.000	0.000	0.000	0.000
186	G	186	SER	0	-0.030	-0.020	68.926	0.000	0.000	0.000	0.000	0.000	0.000
187	G	187	PHE	0	0.027	0.014	60.841	-0.001	-0.001	0.000	0.000	0.000	0.000
188	G	188	ALA	0	0.056	0.040	62.211	0.001	0.001	0.000	0.000	0.000	0.000
189	G	189	LYS	1	0.948	0.992	58.735	0.020	0.020	0.000	0.000	0.000	0.000
190	G	190	ARG	1	0.930	0.971	54.926	0.025	0.025	0.000	0.000	0.000	0.000
191	G	191	ALA	0	0.027	0.022	57.147	0.001	0.001	0.000	0.000	0.000	0.000
192	G	192	ARG	1	0.965	0.979	51.627	0.032	0.032	0.000	0.000	0.000	0.000
193	G	193	PHE	0	0.019	0.016	55.796	0.001	0.001	0.000	0.000	0.000	0.000
194	G	194	GLU	-1	-0.875	-0.937	56.422	-0.031	-0.031	0.000	0.000	0.000	0.000
195	G	195	THR	0	-0.035	-0.035	57.934	0.001	0.001	0.000	0.000	0.000	0.000
196	G	196	ASP	-1	-0.895	-0.938	59.599	-0.031	-0.031	0.000	0.000	0.000	0.000
197	G	197	HIS	0	-0.019	0.014	62.411	0.001	0.001	0.000	0.000	0.000	0.000
198	G	198	TRP	0	-0.011	-0.021	56.341	-0.001	-0.001	0.000	0.000	0.000	0.000
199	G	199	GLN	0	0.006	-0.007	61.068	0.002	0.002	0.000	0.000	0.000	0.000
200	G	200	LEU	0	-0.081	-0.041	60.820	-0.001	-0.001	0.000	0.000	0.000	0.000
201	G	201	GLU	-1	-0.859	-0.940	58.202	-0.027	-0.027	0.000	0.000	0.000	0.000
202	G	202	GLU	-1	-1.042	-1.037	60.188	-0.021	-0.021	0.000	0.000	0.000	0.000
203	G	203	VAL	0	0.032	0.010	63.230	0.000	0.000	0.000	0.000	0.000	0.000
204	G	204	THR	0	-0.057	-0.038	65.957	0.001	0.001	0.000	0.000	0.000	0.000
205	G	205	THR	0	-0.031	-0.021	68.691	-0.001	-0.001	0.000	0.000	0.000	0.000
206	G	206	THR	0	-0.017	0.001	71.653	0.001	0.001	0.000	0.000	0.000	0.000
207	G	207	LEU	0	0.010	0.001	74.334	0.000	0.000	0.000	0.000	0.000	0.000
208	G	208	LEU	0	-0.025	-0.005	77.714	0.000	0.000	0.000	0.000	0.000	0.000
209	G	209	HIS	0	0.016	-0.001	81.252	0.000	0.000	0.000	0.000	0.000	0.000
210	G	210	PRO	0	0.049	0.048	83.832	0.000	0.000	0.000	0.000	0.000	0.000
211	G	211	ARG	1	0.782	0.820	81.907	0.015	0.015	0.000	0.000	0.000	0.000
212	G	212	GLU	-1	-0.751	-0.834	81.870	-0.014	-0.014	0.000	0.000	0.000	0.000
213	G	213	LYS	1	0.818	0.943	76.923	0.016	0.016	0.000	0.000	0.000	0.000
214	G	214	ARG	1	0.976	0.976	77.925	0.013	0.013	0.000	0.000	0.000	0.000
215	G	215	SER	0	-0.011	-0.009	74.770	0.000	0.000	0.000	0.000	0.000	0.000
216	G	216	GLU	-1	-0.896	-0.937	73.855	-0.017	-0.017	0.000	0.000	0.000	0.000
217	G	217	VAL	0	0.020	-0.012	68.762	-0.001	-0.001	0.000	0.000	0.000	0.000
218	G	218	VAL	0	0.006	0.016	68.465	0.001	0.001	0.000	0.000	0.000	0.000
219	G	219	LYS	1	0.970	0.968	64.606	0.016	0.016	0.000	0.000	0.000	0.000
220	G	220	LEU	0	0.015	0.004	63.600	-0.001	-0.001	0.000	0.000	0.000	0.000
221	G	221	PRO	0	0.038	0.017	63.010	0.000	0.000	0.000	0.000	0.000	0.000
222	G	222	THR	0	-0.059	-0.018	65.267	0.001	0.001	0.000	0.000	0.000	0.000
223	G	223	GLU	-1	-0.826	-0.904	66.271	-0.024	-0.024	0.000	0.000	0.000	0.000
224	G	224	ARG	1	0.925	0.948	67.611	0.023	0.023	0.000	0.000	0.000	0.000
225	G	225	TRP	0	-0.088	-0.046	61.528	0.000	0.000	0.000	0.000	0.000	0.000
226	G	226	ASP	-1	-0.847	-0.923	65.854	-0.029	-0.029	0.000	0.000	0.000	0.000
227	G	227	ALA	0	-0.071	-0.018	64.838	-0.001	-0.001	0.000	0.000	0.000	0.000
228	G	228	GLN	0	0.041	0.015	60.350	-0.001	-0.001	0.000	0.000	0.000	0.000
229	G	229	LEU	0	-0.032	-0.019	59.207	-0.001	-0.001	0.000	0.000	0.000	0.000
230	G	230	SER	0	0.038	0.028	58.289	-0.002	-0.002	0.000	0.000	0.000	0.000
231	G	231	PRO	0	0.121	0.032	53.253	0.000	0.000	0.000	0.000	0.000	0.000
232	G	232	GLN	0	0.028	0.011	52.963	-0.003	-0.003	0.000	0.000	0.000	0.000
233	G	233	LEU	0	-0.014	0.003	54.071	-0.001	-0.001	0.000	0.000	0.000	0.000
234	G	234	LEU	0	0.030	0.022	53.736	0.000	0.000	0.000	0.000	0.000	0.000
235	G	235	ASN	0	0.063	0.039	48.598	-0.002	-0.002	0.000	0.000	0.000	0.000
236	G	236	THR	0	-0.099	-0.062	49.968	-0.001	-0.001	0.000	0.000	0.000	0.000
237	G	237	VAL	0	-0.036	-0.018	51.451	0.000	0.000	0.000	0.000	0.000	0.000
238	G	238	VAL	0	-0.052	0.009	46.639	0.001	0.001	0.000	0.000	0.000	0.000
239	G	239	MET	0	-0.072	-0.034	43.036	0.000	0.000	0.000	0.000	0.000	0.000
240	G	240	GLU	-1	-0.903	-0.961	41.681	-0.070	-0.070	0.000	0.000	0.000	0.000
241	G	241	PRO	0	-0.045	-0.042	39.094	0.000	0.000	0.000	0.000	0.000	0.000
242	G	242	GLU	-1	-0.941	-0.968	36.375	-0.075	-0.075	0.000	0.000	0.000	0.000
243	G	243	ALA	0	0.057	0.031	36.990	-0.002	-0.002	0.000	0.000	0.000	0.000
244	G	244	LEU	0	-0.074	-0.023	38.919	0.001	0.001	0.000	0.000	0.000	0.000
245	G	245	SER	0	0.065	0.022	36.263	-0.004	-0.004	0.000	0.000	0.000	0.000
246	G	246	ILE	0	0.012	0.009	30.628	0.000	0.000	0.000	0.000	0.000	0.000
247	G	247	SER	0	0.030	0.008	34.879	0.000	0.000	0.000	0.000	0.000	0.000
248	G	248	GLY	0	0.057	0.028	37.049	0.002	0.002	0.000	0.000	0.000	0.000
249	G	249	LEU	0	-0.030	-0.015	35.568	0.002	0.002	0.000	0.000	0.000	0.000
250	G	250	TRP	0	-0.009	-0.001	36.568	0.003	0.003	0.000	0.000	0.000	0.000
251	G	251	GLN	0	0.002	-0.011	38.825	0.004	0.004	0.000	0.000	0.000	0.000
252	G	252	TYR	0	0.035	0.024	41.975	0.004	0.004	0.000	0.000	0.000	0.000
253	G	253	ILE	0	-0.029	-0.012	38.560	0.002	0.002	0.000	0.000	0.000	0.000
254	G	254	HIS	0	0.026	0.000	40.592	0.002	0.002	0.000	0.000	0.000	0.000
255	G	255	TYR	0	-0.015	0.030	44.299	0.003	0.003	0.000	0.000	0.000	0.000
256	G	256	LEU	0	-0.044	-0.045	45.519	0.003	0.003	0.000	0.000	0.000	0.000
257	G	257	ALA	0	-0.025	0.000	45.580	0.001	0.001	0.000	0.000	0.000	0.000
258	G	258	ASP	-1	-0.892	-0.939	47.715	-0.060	-0.060	0.000	0.000	0.000	0.000
259	G	259	GLN	0	-0.093	-0.047	50.354	0.003	0.003	0.000	0.000	0.000	0.000
260	G	260	GLY	0	-0.009	0.009	51.448	0.002	0.002	0.000	0.000	0.000	0.000
261	G	261	LEU	0	-0.045	-0.013	49.874	0.000	0.000	0.000	0.000	0.000	0.000
262	G	262	ASN	0	0.007	0.009	47.213	-0.001	-0.001	0.000	0.000	0.000	0.000
263	G	263	ASN	0	0.014	-0.026	43.621	0.000	0.000	0.000	0.000	0.000	0.000
264	G	264	ASN	0	0.077	0.016	41.531	-0.006	-0.006	0.000	0.000	0.000	0.000
265	G	265	ARG	1	0.944	0.974	40.082	0.067	0.067	0.000	0.000	0.000	0.000
266	G	266	TYR	0	-0.022	-0.020	39.129	-0.005	-0.005	0.000	0.000	0.000	0.000
267	G	267	TRP	0	0.077	0.041	35.843	-0.007	-0.007	0.000	0.000	0.000	0.000
268	G	268	LEU	0	-0.017	0.002	35.225	-0.008	-0.008	0.000	0.000	0.000	0.000
269	G	269	ALA	0	0.025	0.008	34.285	-0.007	-0.007	0.000	0.000	0.000	0.000
270	G	270	PHE	0	0.009	0.007	33.574	-0.006	-0.006	0.000	0.000	0.000	0.000
271	G	271	TRP	0	0.029	0.000	30.520	-0.011	-0.011	0.000	0.000	0.000	0.000
272	G	272	THR	0	-0.071	-0.039	29.786	-0.010	-0.010	0.000	0.000	0.000	0.000
273	G	273	LYS	1	0.936	0.978	29.003	0.093	0.093	0.000	0.000	0.000	0.000
274	G	274	VAL	0	-0.016	0.005	28.147	-0.009	-0.009	0.000	0.000	0.000	0.000
275	G	275	LEU	0	-0.033	-0.028	25.714	-0.016	-0.016	0.000	0.000	0.000	0.000
276	G	276	GLN	0	0.084	0.044	25.008	-0.015	-0.015	0.000	0.000	0.000	0.000
277	G	277	PRO	0	0.006	-0.007	20.439	-0.013	-0.013	0.000	0.000	0.000	0.000
278	G	278	LEU	0	-0.004	0.015	20.017	-0.031	-0.031	0.000	0.000	0.000	0.000
279	G	279	VAL	0	0.048	0.030	20.971	-0.020	-0.020	0.000	0.000	0.000	0.000
280	G	280	THR	0	-0.020	-0.023	19.440	0.003	0.003	0.000	0.000	0.000	0.000
281	G	281	ALA	0	0.031	0.001	16.811	-0.016	-0.016	0.000	0.000	0.000	0.000
282	G	282	ALA	0	-0.027	-0.011	17.180	-0.032	-0.032	0.000	0.000	0.000	0.000
283	G	283	LEU	0	0.025	0.023	19.483	-0.005	-0.005	0.000	0.000	0.000	0.000
284	G	284	VAL	0	0.006	-0.014	15.397	0.001	0.001	0.000	0.000	0.000	0.000
285	G	285	LEU	0	0.011	0.027	13.987	-0.035	-0.035	0.000	0.000	0.000	0.000
286	G	286	MET	0	-0.008	0.051	16.039	-0.012	-0.012	0.000	0.000	0.000	0.000
287	G	287	ALA	0	0.000	0.010	18.394	0.009	0.009	0.000	0.000	0.000	0.000
288	G	288	ILE	0	-0.019	-0.021	11.836	0.005	0.005	0.000	0.000	0.000	0.000
289	G	289	SER	0	-0.054	-0.085	14.593	-0.023	-0.023	0.000	0.000	0.000	0.000
290	G	290	PHE	0	-0.043	-0.013	15.532	0.017	0.017	0.000	0.000	0.000	0.000
291	G	291	ILE	0	-0.029	-0.005	17.953	0.018	0.018	0.000	0.000	0.000	0.000
292	G	292	PHE	0	-0.078	-0.045	13.291	0.021	0.021	0.000	0.000	0.000	0.000
293	G	293	GLY	0	0.033	0.036	13.956	-0.035	-0.035	0.000	0.000	0.000	0.000
294	G	294	PRO	0	-0.049	-0.040	15.397	0.003	0.003	0.000	0.000	0.000	0.000
295	G	295	LEU	0	0.051	0.011	14.373	-0.012	-0.012	0.000	0.000	0.000	0.000
296	G	296	ARG	1	0.937	0.996	17.278	0.137	0.137	0.000	0.000	0.000	0.000
297	G	297	SER	0	0.026	0.015	18.833	-0.013	-0.013	0.000	0.000	0.000	0.000
298	G	298	VAL	0	-0.035	-0.018	19.244	0.011	0.011	0.000	0.000	0.000	0.000
299	G	299	THR	0	0.069	0.030	19.938	-0.010	-0.010	0.000	0.000	0.000	0.000
300	G	300	LEU	0	0.086	0.048	18.743	-0.013	-0.013	0.000	0.000	0.000	0.000
301	G	301	GLY	0	0.054	0.024	21.288	-0.009	-0.009	0.000	0.000	0.000	0.000
302	G	302	GLN	0	0.024	0.013	23.858	-0.012	-0.012	0.000	0.000	0.000	0.000
303	G	303	ARG	1	0.893	0.977	16.874	0.179	0.179	0.000	0.000	0.000	0.000
304	G	304	ILE	0	0.052	0.018	21.011	-0.011	-0.011	0.000	0.000	0.000	0.000
305	G	305	PHE	0	0.014	0.020	22.633	-0.003	-0.003	0.000	0.000	0.000	0.000
306	G	306	THR	0	0.010	-0.044	23.382	-0.006	-0.006	0.000	0.000	0.000	0.000
307	G	307	GLY	0	0.029	-0.003	22.119	-0.007	-0.007	0.000	0.000	0.000	0.000
308	G	308	VAL	0	-0.006	0.004	22.918	-0.004	-0.004	0.000	0.000	0.000	0.000
309	G	309	LEU	0	-0.030	-0.008	25.918	0.003	0.003	0.000	0.000	0.000	0.000
310	G	310	VAL	0	-0.014	-0.002	22.832	0.001	0.001	0.000	0.000	0.000	0.000
311	G	311	GLY	0	0.002	-0.001	25.195	-0.001	-0.001	0.000	0.000	0.000	0.000
312	G	312	PHE	0	0.027	-0.001	25.950	0.004	0.004	0.000	0.000	0.000	0.000
313	G	313	VAL	0	-0.010	0.012	28.735	0.005	0.005	0.000	0.000	0.000	0.000
314	G	314	PHE	0	0.014	-0.027	23.941	0.001	0.001	0.000	0.000	0.000	0.000
315	G	315	ARG	1	0.950	0.981	28.760	0.104	0.104	0.000	0.000	0.000	0.000
316	G	316	ILE	0	0.060	0.028	30.419	0.004	0.004	0.000	0.000	0.000	0.000
317	G	317	ALA	0	-0.031	-0.009	30.692	0.004	0.004	0.000	0.000	0.000	0.000
318	G	318	GLN	0	-0.003	-0.012	29.738	-0.005	-0.005	0.000	0.000	0.000	0.000
319	G	319	ASP	-1	-0.944	-0.971	32.582	-0.097	-0.097	0.000	0.000	0.000	0.000
320	G	320	LEU	0	-0.027	-0.015	35.566	0.006	0.006	0.000	0.000	0.000	0.000
321	G	321	LEU	0	-0.042	-0.025	33.018	0.003	0.003	0.000	0.000	0.000	0.000
322	G	322	GLY	0	0.020	0.027	36.352	-0.003	-0.003	0.000	0.000	0.000	0.000
323	G	323	PRO	0	-0.003	-0.009	37.194	0.002	0.002	0.000	0.000	0.000	0.000
324	G	324	SER	0	-0.019	-0.012	39.000	0.001	0.001	0.000	0.000	0.000	0.000
325	G	325	SER	0	-0.008	0.003	36.883	0.001	0.001	0.000	0.000	0.000	0.000
326	G	326	LEU	0	-0.007	-0.027	38.801	0.001	0.001	0.000	0.000	0.000	0.000
327	G	327	VAL	0	-0.057	-0.012	42.014	0.003	0.003	0.000	0.000	0.000	0.000
328	G	328	PHE	0	-0.046	-0.033	42.680	0.004	0.004	0.000	0.000	0.000	0.000
329	G	329	ASP	-1	-0.982	-0.970	43.885	-0.079	-0.079	0.000	0.000	0.000	0.000
330	G	330	PHE	0	0.024	0.028	38.834	-0.002	-0.002	0.000	0.000	0.000	0.000
331	G	331	PRO	0	-0.002	-0.009	37.225	0.000	0.000	0.000	0.000	0.000	0.000
332	G	332	PRO	0	0.056	0.009	36.551	-0.005	-0.005	0.000	0.000	0.000	0.000
333	G	333	LEU	0	-0.017	0.004	30.902	-0.006	-0.006	0.000	0.000	0.000	0.000
334	G	334	LEU	0	0.045	-0.006	31.865	-0.010	-0.010	0.000	0.000	0.000	0.000
335	G	335	ALA	0	0.029	0.031	32.506	-0.004	-0.004	0.000	0.000	0.000	0.000
336	G	336	VAL	0	0.015	0.008	29.405	-0.003	-0.003	0.000	0.000	0.000	0.000
337	G	337	VAL	0	-0.020	-0.003	27.564	-0.013	-0.013	0.000	0.000	0.000	0.000
338	G	338	ILE	0	0.010	0.014	27.589	-0.015	-0.015	0.000	0.000	0.000	0.000
339	G	339	PRO	0	0.032	0.012	28.314	-0.010	-0.010	0.000	0.000	0.000	0.000
340	G	340	ALA	0	0.031	0.019	24.172	-0.012	-0.012	0.000	0.000	0.000	0.000
341	G	341	SER	0	0.018	-0.014	23.514	-0.026	-0.026	0.000	0.000	0.000	0.000
342	G	342	ILE	0	-0.024	0.009	24.278	-0.011	-0.011	0.000	0.000	0.000	0.000
343	G	343	CYS	0	-0.007	-0.014	22.354	-0.004	-0.004	0.000	0.000	0.000	0.000
344	G	344	ALA	0	0.003	0.007	19.831	-0.023	-0.023	0.000	0.000	0.000	0.000
345	G	345	LEU	0	0.006	-0.010	19.582	-0.027	-0.027	0.000	0.000	0.000	0.000
346	G	346	ALA	0	0.014	0.016	21.233	-0.005	-0.005	0.000	0.000	0.000	0.000
347	G	347	GLY	0	0.040	0.006	18.130	-0.002	-0.002	0.000	0.000	0.000	0.000
348	G	348	VAL	0	-0.026	-0.006	16.577	-0.036	-0.036	0.000	0.000	0.000	0.000
349	G	349	TRP	0	0.013	0.001	17.387	-0.015	-0.015	0.000	0.000	0.000	0.000
350	G	350	LEU	0	-0.010	-0.012	18.157	0.007	0.007	0.000	0.000	0.000	0.000
351	G	351	LEU	0	-0.070	-0.031	12.181	-0.022	-0.022	0.000	0.000	0.000	0.000
352	G	352	ARG	1	0.886	0.939	12.770	0.461	0.461	0.000	0.000	0.000	0.000
353	G	353	ARG	1	0.946	0.983	16.890	0.226	0.226	0.000	0.000	0.000	0.000
354	G	354	ALA	0	-0.041	0.007	14.412	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:1:MET)