FMO DATABASE

FMODB ID: N937Q

Calculation Name: 1E6J-P-Xray372

Preferred Name: Gag-Pol polyprotein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1E6J

Chain ID: P

ChEMBL ID: CHEMBL3638360

UniProt ID: P04585

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:

Apendix: None

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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2055362.504865
FMO2-HF: Nuclear repulsion	1971999.23373
FMO2-HF: Total energy	-83363.271135
FMO2-MP2: Total energy	-83601.141924

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(P:11:VAL)

Summations of interaction energy for fragment #1(P:11:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.908	1.047	0.108	-1.268	-1.795	-0.004

Interaction energy analysis for fragmet #1(P:11:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.025

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	P	13	GLN	0	-0.019	-0.012	3.161	-1.801	1.118	0.109	-1.263	-1.765	-0.004
4	P	14	ALA	0	0.041	0.030	4.934	0.203	0.239	-0.001	-0.005	-0.030	0.000
5	P	15	ILE	0	0.025	0.017	8.460	-0.088	-0.088	0.000	0.000	0.000	0.000
6	P	16	SER	0	0.003	0.000	11.570	0.107	0.107	0.000	0.000	0.000	0.000
7	P	17	PRO	0	0.071	0.016	12.454	0.052	0.052	0.000	0.000	0.000	0.000
8	P	18	ARG	1	0.941	0.976	15.389	0.365	0.365	0.000	0.000	0.000	0.000
9	P	19	THR	0	0.048	0.021	14.686	0.034	0.034	0.000	0.000	0.000	0.000
10	P	20	LEU	0	0.016	0.012	16.451	0.028	0.028	0.000	0.000	0.000	0.000
11	P	21	ASN	0	-0.008	-0.014	18.151	0.043	0.043	0.000	0.000	0.000	0.000
12	P	22	ALA	0	-0.018	-0.011	20.338	0.023	0.023	0.000	0.000	0.000	0.000
13	P	23	TRP	0	0.004	-0.013	20.889	0.015	0.015	0.000	0.000	0.000	0.000
14	P	24	VAL	0	0.005	0.016	22.583	0.018	0.018	0.000	0.000	0.000	0.000
15	P	25	LYS	1	0.921	0.958	24.882	0.160	0.160	0.000	0.000	0.000	0.000
16	P	26	VAL	0	-0.013	0.006	24.492	0.010	0.010	0.000	0.000	0.000	0.000
17	P	27	VAL	0	-0.009	-0.004	26.127	0.011	0.011	0.000	0.000	0.000	0.000
18	P	28	GLU	-1	-0.964	-0.981	28.650	-0.111	-0.111	0.000	0.000	0.000	0.000
19	P	29	GLU	-1	-0.975	-0.979	30.407	-0.119	-0.119	0.000	0.000	0.000	0.000
20	P	30	LYS	1	0.849	0.917	30.154	0.136	0.136	0.000	0.000	0.000	0.000
21	P	31	ALA	0	0.018	0.019	32.169	0.006	0.006	0.000	0.000	0.000	0.000
22	P	32	PHE	0	-0.013	-0.023	29.938	-0.005	-0.005	0.000	0.000	0.000	0.000
23	P	33	SER	0	0.019	0.025	33.520	0.004	0.004	0.000	0.000	0.000	0.000
24	P	34	PRO	0	0.021	-0.012	32.980	-0.007	-0.007	0.000	0.000	0.000	0.000
25	P	35	GLU	-1	-0.866	-0.939	32.023	-0.124	-0.124	0.000	0.000	0.000	0.000
26	P	36	VAL	0	0.016	0.013	27.652	-0.013	-0.013	0.000	0.000	0.000	0.000
27	P	37	ILE	0	0.029	0.011	27.117	-0.015	-0.015	0.000	0.000	0.000	0.000
28	P	38	PRO	0	-0.002	-0.009	25.771	-0.016	-0.016	0.000	0.000	0.000	0.000
29	P	39	MET	0	0.011	0.011	24.601	-0.023	-0.023	0.000	0.000	0.000	0.000
30	P	40	PHE	0	0.018	0.010	21.845	-0.029	-0.029	0.000	0.000	0.000	0.000
31	P	41	SER	0	-0.023	-0.020	21.227	-0.023	-0.023	0.000	0.000	0.000	0.000
32	P	42	ALA	0	-0.002	-0.001	19.756	-0.030	-0.030	0.000	0.000	0.000	0.000
33	P	43	LEU	0	-0.060	-0.028	18.541	-0.045	-0.045	0.000	0.000	0.000	0.000
34	P	44	SER	0	-0.004	-0.005	16.789	-0.040	-0.040	0.000	0.000	0.000	0.000
35	P	45	GLU	-1	-0.987	-1.002	15.677	-0.451	-0.451	0.000	0.000	0.000	0.000
36	P	46	GLY	0	0.003	0.007	12.148	-0.077	-0.077	0.000	0.000	0.000	0.000
37	P	47	ALA	0	-0.036	0.006	11.141	-0.093	-0.093	0.000	0.000	0.000	0.000
38	P	48	THR	0	0.012	0.004	9.824	0.132	0.132	0.000	0.000	0.000	0.000
39	P	49	PRO	0	0.061	0.013	12.707	-0.002	-0.002	0.000	0.000	0.000	0.000
40	P	50	GLN	0	0.016	0.023	12.696	-0.015	-0.015	0.000	0.000	0.000	0.000
41	P	51	ASP	-1	-0.838	-0.924	11.452	-0.593	-0.593	0.000	0.000	0.000	0.000
42	P	52	LEU	0	0.015	-0.001	14.722	0.019	0.019	0.000	0.000	0.000	0.000
43	P	53	ASN	0	-0.025	-0.029	18.108	0.020	0.020	0.000	0.000	0.000	0.000
44	P	54	THR	0	-0.042	-0.004	16.257	0.019	0.019	0.000	0.000	0.000	0.000
45	P	55	MET	0	-0.003	0.010	17.759	0.007	0.007	0.000	0.000	0.000	0.000
46	P	56	LEU	0	0.007	0.005	20.154	0.016	0.016	0.000	0.000	0.000	0.000
47	P	57	ASN	0	-0.035	-0.025	22.272	0.013	0.013	0.000	0.000	0.000	0.000
48	P	58	THR	0	-0.047	-0.032	20.827	0.001	0.001	0.000	0.000	0.000	0.000
49	P	59	VAL	0	-0.049	-0.015	23.331	0.000	0.000	0.000	0.000	0.000	0.000
50	P	60	GLY	0	0.026	0.027	26.577	0.011	0.011	0.000	0.000	0.000	0.000
51	P	61	GLY	0	-0.001	-0.011	29.464	-0.001	-0.001	0.000	0.000	0.000	0.000
52	P	62	HIS	0	0.036	0.002	31.612	0.002	0.002	0.000	0.000	0.000	0.000
53	P	63	GLN	0	0.028	0.005	33.364	0.000	0.000	0.000	0.000	0.000	0.000
54	P	64	ALA	0	-0.013	0.001	34.400	0.002	0.002	0.000	0.000	0.000	0.000
55	P	65	ALA	0	0.053	0.027	33.229	0.002	0.002	0.000	0.000	0.000	0.000
56	P	66	MET	0	0.011	0.004	27.109	0.000	0.000	0.000	0.000	0.000	0.000
57	P	67	GLN	0	-0.043	-0.013	31.710	0.004	0.004	0.000	0.000	0.000	0.000
58	P	68	MET	0	0.024	0.017	34.033	0.003	0.003	0.000	0.000	0.000	0.000
59	P	69	LEU	0	0.041	0.016	27.126	0.002	0.002	0.000	0.000	0.000	0.000
60	P	70	LYS	1	0.949	0.979	29.261	0.028	0.028	0.000	0.000	0.000	0.000
61	P	71	GLU	-1	-0.938	-0.968	30.216	-0.030	-0.030	0.000	0.000	0.000	0.000
62	P	72	THR	0	0.001	-0.001	29.996	0.003	0.003	0.000	0.000	0.000	0.000
63	P	73	ILE	0	-0.032	-0.003	25.092	0.001	0.001	0.000	0.000	0.000	0.000
64	P	74	ASN	0	-0.048	-0.041	28.242	0.003	0.003	0.000	0.000	0.000	0.000
65	P	75	GLU	-1	-0.909	-0.948	30.310	-0.026	-0.026	0.000	0.000	0.000	0.000
66	P	76	GLU	-1	-0.910	-0.962	27.843	-0.036	-0.036	0.000	0.000	0.000	0.000
67	P	77	ALA	0	-0.054	-0.026	26.773	0.007	0.007	0.000	0.000	0.000	0.000
68	P	78	ALA	0	0.011	0.000	27.794	0.009	0.009	0.000	0.000	0.000	0.000
69	P	79	GLU	-1	-0.867	-0.923	30.467	0.001	0.001	0.000	0.000	0.000	0.000
70	P	80	TRP	0	-0.042	-0.034	22.909	-0.004	-0.004	0.000	0.000	0.000	0.000
71	P	81	ASP	-1	-0.830	-0.940	27.952	0.044	0.044	0.000	0.000	0.000	0.000
72	P	82	ARG	1	0.795	0.916	29.704	0.003	0.003	0.000	0.000	0.000	0.000
73	P	83	VAL	0	-0.062	-0.028	29.153	0.004	0.004	0.000	0.000	0.000	0.000
74	P	84	HIS	1	0.851	0.928	26.472	-0.027	-0.027	0.000	0.000	0.000	0.000
75	P	85	PRO	0	0.054	0.035	28.239	0.007	0.007	0.000	0.000	0.000	0.000
76	P	86	VAL	0	-0.052	-0.027	25.405	0.005	0.005	0.000	0.000	0.000	0.000
77	P	87	HIS	0	0.056	0.019	28.392	-0.003	-0.003	0.000	0.000	0.000	0.000
78	P	88	ALA	0	-0.064	-0.036	28.939	0.010	0.010	0.000	0.000	0.000	0.000
79	P	89	GLY	0	0.010	0.024	29.311	-0.004	-0.004	0.000	0.000	0.000	0.000
80	P	90	PRO	0	-0.006	-0.011	25.817	-0.004	-0.004	0.000	0.000	0.000	0.000
81	P	91	ILE	0	-0.002	0.003	28.506	0.011	0.011	0.000	0.000	0.000	0.000
82	P	92	ALA	0	-0.017	-0.007	29.990	-0.001	-0.001	0.000	0.000	0.000	0.000
83	P	93	PRO	0	0.003	-0.002	24.758	0.001	0.001	0.000	0.000	0.000	0.000
84	P	94	GLY	0	0.039	0.012	24.077	-0.011	-0.011	0.000	0.000	0.000	0.000
85	P	95	GLN	0	-0.016	-0.014	19.841	0.021	0.021	0.000	0.000	0.000	0.000
86	P	96	MET	0	-0.037	-0.005	14.139	0.048	0.048	0.000	0.000	0.000	0.000
87	P	97	ARG	1	0.796	0.912	19.418	-0.225	-0.225	0.000	0.000	0.000	0.000
88	P	98	GLU	-1	-0.865	-0.948	20.032	0.166	0.166	0.000	0.000	0.000	0.000
89	P	99	PRO	0	-0.057	-0.010	18.975	-0.006	-0.006	0.000	0.000	0.000	0.000
90	P	100	ARG	1	1.005	1.003	21.073	-0.101	-0.101	0.000	0.000	0.000	0.000
91	P	101	GLY	0	0.094	0.041	22.931	-0.004	-0.004	0.000	0.000	0.000	0.000
92	P	102	SER	0	-0.016	-0.015	23.554	-0.011	-0.011	0.000	0.000	0.000	0.000
93	P	103	ASP	-1	-0.840	-0.920	19.873	0.115	0.115	0.000	0.000	0.000	0.000
94	P	104	ILE	0	0.004	0.023	19.106	-0.006	-0.006	0.000	0.000	0.000	0.000
95	P	105	ALA	0	0.000	-0.021	19.322	-0.023	-0.023	0.000	0.000	0.000	0.000
96	P	106	GLY	0	-0.013	0.000	18.764	-0.020	-0.020	0.000	0.000	0.000	0.000
97	P	107	THR	0	-0.073	-0.028	19.528	0.006	0.006	0.000	0.000	0.000	0.000
98	P	108	THR	0	-0.032	-0.027	22.162	0.000	0.000	0.000	0.000	0.000	0.000
99	P	109	SER	0	-0.010	-0.009	17.312	0.012	0.012	0.000	0.000	0.000	0.000
100	P	110	THR	0	-0.027	0.000	14.706	0.003	0.003	0.000	0.000	0.000	0.000
101	P	111	LEU	0	0.049	0.023	8.427	0.035	0.035	0.000	0.000	0.000	0.000
102	P	112	GLN	0	0.043	-0.007	9.719	-0.101	-0.101	0.000	0.000	0.000	0.000
103	P	113	GLU	-1	-0.809	-0.889	11.135	0.341	0.341	0.000	0.000	0.000	0.000
104	P	114	GLN	0	0.023	0.004	12.531	-0.053	-0.053	0.000	0.000	0.000	0.000
105	P	115	ILE	0	-0.008	-0.010	6.355	-0.072	-0.072	0.000	0.000	0.000	0.000
106	P	116	GLY	0	0.008	0.009	9.489	0.078	0.078	0.000	0.000	0.000	0.000
107	P	117	TRP	0	-0.011	-0.021	11.353	-0.033	-0.033	0.000	0.000	0.000	0.000
108	P	118	MET	0	-0.058	-0.016	10.125	-0.097	-0.097	0.000	0.000	0.000	0.000
109	P	119	THR	0	-0.079	-0.038	6.976	0.042	0.042	0.000	0.000	0.000	0.000
110	P	120	ASN	0	0.015	0.010	10.308	0.108	0.108	0.000	0.000	0.000	0.000
111	P	121	ASN	0	-0.078	-0.012	13.670	-0.068	-0.068	0.000	0.000	0.000	0.000
112	P	122	PRO	0	0.040	-0.006	16.700	0.007	0.007	0.000	0.000	0.000	0.000
113	P	123	PRO	0	0.026	0.027	13.927	0.019	0.019	0.000	0.000	0.000	0.000
114	P	124	ILE	0	0.026	0.009	15.429	-0.043	-0.043	0.000	0.000	0.000	0.000
115	P	125	PRO	0	0.009	0.012	14.784	0.007	0.007	0.000	0.000	0.000	0.000
116	P	126	VAL	0	0.018	-0.019	14.784	-0.034	-0.034	0.000	0.000	0.000	0.000
117	P	127	GLY	0	0.048	0.014	14.468	-0.008	-0.008	0.000	0.000	0.000	0.000
118	P	128	GLU	-1	-0.883	-0.951	15.464	-0.295	-0.295	0.000	0.000	0.000	0.000
119	P	129	ILE	0	-0.094	-0.045	17.737	0.008	0.008	0.000	0.000	0.000	0.000
120	P	130	TYR	0	0.039	0.025	19.105	0.008	0.008	0.000	0.000	0.000	0.000
121	P	131	LYS	1	0.916	0.977	17.587	0.309	0.309	0.000	0.000	0.000	0.000
122	P	132	ARG	1	0.925	0.957	20.833	0.094	0.094	0.000	0.000	0.000	0.000
123	P	133	TRP	0	0.055	0.026	23.752	0.005	0.005	0.000	0.000	0.000	0.000
124	P	134	ILE	0	0.030	0.016	21.496	0.004	0.004	0.000	0.000	0.000	0.000
125	P	135	ILE	0	-0.054	-0.014	23.126	0.003	0.003	0.000	0.000	0.000	0.000
126	P	136	LEU	0	0.016	0.013	26.605	0.005	0.005	0.000	0.000	0.000	0.000
127	P	137	GLY	0	0.030	0.011	28.711	0.006	0.006	0.000	0.000	0.000	0.000
128	P	138	LEU	0	-0.002	-0.008	26.117	0.004	0.004	0.000	0.000	0.000	0.000
129	P	139	ASN	0	-0.052	-0.029	30.178	0.002	0.002	0.000	0.000	0.000	0.000
130	P	140	LYS	1	0.892	0.953	32.629	0.051	0.051	0.000	0.000	0.000	0.000
131	P	141	ILE	0	0.011	0.011	31.049	0.004	0.004	0.000	0.000	0.000	0.000
132	P	142	VAL	0	0.028	0.009	33.084	0.003	0.003	0.000	0.000	0.000	0.000
133	P	143	ARG	1	0.926	0.975	35.775	0.060	0.060	0.000	0.000	0.000	0.000
134	P	144	MET	0	-0.045	-0.010	37.853	0.003	0.003	0.000	0.000	0.000	0.000
135	P	145	TYR	0	-0.015	-0.017	36.945	0.001	0.001	0.000	0.000	0.000	0.000
136	P	146	SER	0	-0.090	-0.035	39.106	-0.002	-0.002	0.000	0.000	0.000	0.000
137	P	147	PRO	0	-0.021	-0.005	41.376	0.003	0.003	0.000	0.000	0.000	0.000
138	P	148	THR	0	-0.010	-0.015	45.037	0.000	0.000	0.000	0.000	0.000	0.000
139	P	149	SER	0	0.060	0.046	47.319	0.001	0.001	0.000	0.000	0.000	0.000
140	P	150	ILE	0	0.045	0.001	48.997	0.002	0.002	0.000	0.000	0.000	0.000
141	P	151	LEU	0	-0.050	-0.022	50.143	0.002	0.002	0.000	0.000	0.000	0.000
142	P	152	ASP	-1	-0.924	-0.957	47.647	-0.045	-0.045	0.000	0.000	0.000	0.000
143	P	153	ILE	0	-0.085	-0.033	50.566	0.002	0.002	0.000	0.000	0.000	0.000
144	P	154	ARG	1	0.953	0.979	51.954	0.035	0.035	0.000	0.000	0.000	0.000
145	P	155	GLN	0	0.026	0.019	55.225	0.000	0.000	0.000	0.000	0.000	0.000
146	P	156	GLY	0	-0.005	0.000	56.518	0.000	0.000	0.000	0.000	0.000	0.000
147	P	157	PRO	0	0.004	-0.022	56.599	0.001	0.001	0.000	0.000	0.000	0.000
148	P	158	LYS	1	0.956	0.972	59.366	0.015	0.015	0.000	0.000	0.000	0.000
149	P	159	GLU	-1	-0.819	-0.896	57.971	-0.023	-0.023	0.000	0.000	0.000	0.000
150	P	160	PRO	0	0.025	0.025	60.598	0.000	0.000	0.000	0.000	0.000	0.000
151	P	161	PHE	0	0.083	0.025	62.691	-0.001	-0.001	0.000	0.000	0.000	0.000
152	P	162	ARG	1	0.888	0.936	63.649	0.019	0.019	0.000	0.000	0.000	0.000
153	P	163	ASP	-1	-0.830	-0.922	60.070	-0.019	-0.019	0.000	0.000	0.000	0.000
154	P	164	TYR	0	-0.056	-0.038	57.452	-0.002	-0.002	0.000	0.000	0.000	0.000
155	P	165	VAL	0	0.034	0.019	59.409	-0.002	-0.002	0.000	0.000	0.000	0.000
156	P	166	ASP	-1	-0.860	-0.914	60.483	-0.022	-0.022	0.000	0.000	0.000	0.000
157	P	167	ARG	1	0.760	0.867	53.606	0.026	0.026	0.000	0.000	0.000	0.000
158	P	168	PHE	0	0.019	0.014	56.312	-0.002	-0.002	0.000	0.000	0.000	0.000
159	P	169	TYR	0	0.070	0.005	57.246	-0.001	-0.001	0.000	0.000	0.000	0.000
160	P	170	LYS	1	0.874	0.939	54.873	0.026	0.026	0.000	0.000	0.000	0.000
161	P	171	THR	0	0.026	0.005	51.737	-0.001	-0.001	0.000	0.000	0.000	0.000
162	P	172	LEU	0	0.023	0.031	54.032	-0.001	-0.001	0.000	0.000	0.000	0.000
163	P	173	ARG	1	0.856	0.930	56.342	0.028	0.028	0.000	0.000	0.000	0.000
164	P	174	ALA	0	-0.072	-0.020	51.201	0.000	0.000	0.000	0.000	0.000	0.000
165	P	175	GLU	-1	-0.869	-0.939	51.292	-0.046	-0.046	0.000	0.000	0.000	0.000
166	P	176	GLN	0	-0.047	-0.020	49.744	0.003	0.003	0.000	0.000	0.000	0.000
167	P	177	ALA	0	0.019	0.004	52.388	-0.001	-0.001	0.000	0.000	0.000	0.000
168	P	178	SER	0	0.030	0.014	55.138	0.001	0.001	0.000	0.000	0.000	0.000
169	P	179	GLN	0	0.033	0.000	58.356	0.000	0.000	0.000	0.000	0.000	0.000
170	P	180	GLU	-1	-0.928	-0.965	61.594	-0.034	-0.034	0.000	0.000	0.000	0.000
171	P	181	VAL	0	0.009	0.005	56.308	0.001	0.001	0.000	0.000	0.000	0.000
172	P	182	LYS	1	0.955	0.969	57.345	0.036	0.036	0.000	0.000	0.000	0.000
173	P	183	ASN	0	0.044	0.028	60.241	0.001	0.001	0.000	0.000	0.000	0.000
174	P	184	TRP	0	0.042	0.027	56.130	0.000	0.000	0.000	0.000	0.000	0.000
175	P	185	MET	0	-0.040	-0.027	56.119	0.001	0.001	0.000	0.000	0.000	0.000
176	P	186	THR	0	-0.031	-0.023	60.195	0.001	0.001	0.000	0.000	0.000	0.000
177	P	187	GLU	-1	-0.929	-0.956	63.035	-0.026	-0.026	0.000	0.000	0.000	0.000
178	P	188	THR	0	-0.027	-0.011	62.738	0.001	0.001	0.000	0.000	0.000	0.000
179	P	189	LEU	0	-0.053	-0.012	55.904	0.001	0.001	0.000	0.000	0.000	0.000
180	P	190	LEU	0	0.058	0.035	60.152	0.000	0.000	0.000	0.000	0.000	0.000
181	P	191	VAL	0	0.039	0.020	61.461	0.001	0.001	0.000	0.000	0.000	0.000
182	P	192	GLN	0	-0.097	-0.051	58.551	0.001	0.001	0.000	0.000	0.000	0.000
183	P	193	ASN	0	-0.036	-0.022	55.109	0.000	0.000	0.000	0.000	0.000	0.000
184	P	194	ALA	0	0.037	0.031	58.456	0.000	0.000	0.000	0.000	0.000	0.000
185	P	195	ASN	0	-0.044	-0.022	60.335	0.000	0.000	0.000	0.000	0.000	0.000
186	P	196	PRO	0	0.005	-0.031	60.330	0.000	0.000	0.000	0.000	0.000	0.000
187	P	197	ASP	-1	-0.850	-0.907	63.517	-0.017	-0.017	0.000	0.000	0.000	0.000
188	P	198	CYS	0	0.011	0.008	64.755	0.000	0.000	0.000	0.000	0.000	0.000
189	P	199	LYS	1	0.894	0.955	60.683	0.026	0.026	0.000	0.000	0.000	0.000
190	P	200	THR	0	-0.022	-0.021	65.903	0.000	0.000	0.000	0.000	0.000	0.000
191	P	201	ILE	0	0.005	0.010	68.908	0.000	0.000	0.000	0.000	0.000	0.000
192	P	202	LEU	0	0.001	-0.010	65.845	0.000	0.000	0.000	0.000	0.000	0.000
193	P	203	LYS	1	0.876	0.936	65.908	0.023	0.023	0.000	0.000	0.000	0.000
194	P	204	ALA	0	-0.025	-0.001	70.608	0.000	0.000	0.000	0.000	0.000	0.000
195	P	205	LEU	0	-0.015	0.000	72.291	0.000	0.000	0.000	0.000	0.000	0.000
196	P	206	GLY	0	0.008	0.021	73.084	0.000	0.000	0.000	0.000	0.000	0.000
197	P	207	PRO	0	-0.079	-0.079	70.279	0.000	0.000	0.000	0.000	0.000	0.000
198	P	208	ALA	0	0.005	0.010	70.709	-0.001	-0.001	0.000	0.000	0.000	0.000
199	P	209	ALA	0	0.005	0.037	71.977	0.000	0.000	0.000	0.000	0.000	0.000
200	P	210	THR	0	0.014	-0.006	71.530	-0.001	-0.001	0.000	0.000	0.000	0.000
201	P	211	LEU	0	0.038	0.010	66.154	0.000	0.000	0.000	0.000	0.000	0.000
202	P	212	GLU	-1	-0.911	-0.973	69.806	-0.019	-0.019	0.000	0.000	0.000	0.000
203	P	213	GLU	-1	-0.851	-0.908	72.390	-0.017	-0.017	0.000	0.000	0.000	0.000
204	P	214	MET	0	-0.019	-0.013	68.145	0.000	0.000	0.000	0.000	0.000	0.000
205	P	215	MET	0	-0.053	-0.031	67.705	0.000	0.000	0.000	0.000	0.000	0.000
206	P	216	THR	0	-0.035	-0.017	70.055	0.001	0.001	0.000	0.000	0.000	0.000
207	P	217	ALA	0	-0.040	-0.010	72.256	0.001	0.001	0.000	0.000	0.000	0.000
208	P	218	CYS	0	-0.074	-0.026	67.953	0.000	0.000	0.000	0.000	0.000	0.000
209	P	219	GLN	0	-0.031	-0.006	68.719	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:11:VAL)