FMO DATABASE

FMODB ID: JLMR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2056506.536555
FMO2-HF: Nuclear repulsion	1973142.083098
FMO2-HF: Total energy	-83364.453457
FMO2-MP2: Total energy	-83602.210423

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.
-2.91	0.895	0.122	-1.779	-2.148	0.002

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 : 0.019 / 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	P	13	GLN	0	-0.022	-0.015	2.981	-1.866	1.905	0.123	-1.773	-2.121	0.002
4	P	14	ALA	0	0.028	0.022	4.900	0.049	0.083	-0.001	-0.006	-0.027	0.000
5	P	15	ILE	0	0.016	0.011	8.474	0.025	0.025	0.000	0.000	0.000	0.000
6	P	16	SER	0	0.002	0.002	11.534	0.118	0.118	0.000	0.000	0.000	0.000
7	P	17	PRO	0	0.067	0.014	12.399	0.038	0.038	0.000	0.000	0.000	0.000
8	P	18	ARG	1	0.934	0.972	15.327	0.291	0.291	0.000	0.000	0.000	0.000
9	P	19	THR	0	0.054	0.022	14.560	0.042	0.042	0.000	0.000	0.000	0.000
10	P	20	LEU	0	0.019	0.014	16.396	0.024	0.024	0.000	0.000	0.000	0.000
11	P	21	ASN	0	-0.013	-0.012	18.107	0.037	0.037	0.000	0.000	0.000	0.000
12	P	22	ALA	0	-0.019	-0.009	20.265	0.024	0.024	0.000	0.000	0.000	0.000
13	P	23	TRP	0	0.010	-0.005	20.843	0.017	0.017	0.000	0.000	0.000	0.000
14	P	24	VAL	0	0.021	0.019	22.550	0.017	0.017	0.000	0.000	0.000	0.000
15	P	25	LYS	1	0.815	0.883	24.838	0.178	0.178	0.000	0.000	0.000	0.000
16	P	26	VAL	0	-0.007	0.004	24.825	0.013	0.013	0.000	0.000	0.000	0.000
17	P	27	VAL	0	0.004	0.002	26.116	0.013	0.013	0.000	0.000	0.000	0.000
18	P	28	GLU	-1	-0.873	-0.908	28.595	-0.140	-0.140	0.000	0.000	0.000	0.000
19	P	29	GLU	-1	-0.926	-0.956	30.335	-0.132	-0.132	0.000	0.000	0.000	0.000
20	P	30	LYS	1	0.801	0.895	29.970	0.156	0.156	0.000	0.000	0.000	0.000
21	P	31	ALA	0	0.014	0.013	32.099	0.005	0.005	0.000	0.000	0.000	0.000
22	P	32	PHE	0	-0.015	-0.022	30.151	-0.012	-0.012	0.000	0.000	0.000	0.000
23	P	33	SER	0	0.002	-0.007	33.454	0.002	0.002	0.000	0.000	0.000	0.000
24	P	34	PRO	0	0.022	-0.016	32.890	-0.010	-0.010	0.000	0.000	0.000	0.000
25	P	35	GLU	-1	-0.865	-0.907	31.311	-0.151	-0.151	0.000	0.000	0.000	0.000
26	P	36	VAL	0	0.020	0.009	27.607	-0.013	-0.013	0.000	0.000	0.000	0.000
27	P	37	ILE	0	0.014	0.010	27.054	-0.019	-0.019	0.000	0.000	0.000	0.000
28	P	38	PRO	0	0.018	0.001	25.920	-0.022	-0.022	0.000	0.000	0.000	0.000
29	P	39	MET	0	0.006	0.013	24.229	-0.019	-0.019	0.000	0.000	0.000	0.000
30	P	40	PHE	0	0.009	0.005	21.557	-0.031	-0.031	0.000	0.000	0.000	0.000
31	P	41	SER	0	-0.026	-0.021	21.163	-0.038	-0.038	0.000	0.000	0.000	0.000
32	P	42	ALA	0	-0.013	-0.003	19.884	-0.039	-0.039	0.000	0.000	0.000	0.000
33	P	43	LEU	0	-0.057	-0.029	18.404	-0.040	-0.040	0.000	0.000	0.000	0.000
34	P	44	SER	0	-0.026	-0.019	16.684	-0.053	-0.053	0.000	0.000	0.000	0.000
35	P	45	GLU	-1	-0.956	-0.977	15.169	-0.529	-0.529	0.000	0.000	0.000	0.000
36	P	46	GLY	0	-0.023	-0.012	12.289	-0.069	-0.069	0.000	0.000	0.000	0.000
37	P	47	ALA	0	-0.051	-0.003	11.345	-0.188	-0.188	0.000	0.000	0.000	0.000
38	P	48	THR	0	-0.011	-0.043	9.860	0.096	0.096	0.000	0.000	0.000	0.000
39	P	49	PRO	0	0.066	0.010	12.895	0.065	0.065	0.000	0.000	0.000	0.000
40	P	50	GLN	0	0.015	0.022	13.162	0.007	0.007	0.000	0.000	0.000	0.000
41	P	51	ASP	-1	-0.796	-0.872	11.610	-1.016	-1.016	0.000	0.000	0.000	0.000
42	P	52	LEU	0	0.023	0.010	14.734	0.074	0.074	0.000	0.000	0.000	0.000
43	P	53	ASN	0	-0.018	-0.013	18.100	0.084	0.084	0.000	0.000	0.000	0.000
44	P	54	THR	0	-0.046	-0.006	16.382	0.046	0.046	0.000	0.000	0.000	0.000
45	P	55	MET	0	0.004	0.016	17.701	0.026	0.026	0.000	0.000	0.000	0.000
46	P	56	LEU	0	0.000	0.004	20.145	0.037	0.037	0.000	0.000	0.000	0.000
47	P	57	ASN	0	-0.053	-0.031	22.294	0.038	0.038	0.000	0.000	0.000	0.000
48	P	58	THR	0	-0.043	-0.040	20.902	0.014	0.014	0.000	0.000	0.000	0.000
49	P	59	VAL	0	-0.036	-0.007	23.344	0.015	0.015	0.000	0.000	0.000	0.000
50	P	60	GLY	0	0.027	0.028	26.575	0.008	0.008	0.000	0.000	0.000	0.000
51	P	61	GLY	0	0.001	-0.011	29.474	0.004	0.004	0.000	0.000	0.000	0.000
52	P	62	HIS	0	0.025	-0.005	31.677	-0.001	-0.001	0.000	0.000	0.000	0.000
53	P	63	GLN	0	0.023	0.004	33.376	-0.006	-0.006	0.000	0.000	0.000	0.000
54	P	64	ALA	0	-0.010	0.002	34.418	-0.001	-0.001	0.000	0.000	0.000	0.000
55	P	65	ALA	0	0.060	0.028	33.184	0.000	0.000	0.000	0.000	0.000	0.000
56	P	66	MET	0	0.009	0.002	26.932	-0.005	-0.005	0.000	0.000	0.000	0.000
57	P	67	GLN	0	-0.074	-0.030	31.726	-0.008	-0.008	0.000	0.000	0.000	0.000
58	P	68	MET	0	0.016	0.012	34.121	0.000	0.000	0.000	0.000	0.000	0.000
59	P	69	LEU	0	0.032	0.017	27.362	-0.003	-0.003	0.000	0.000	0.000	0.000
60	P	70	LYS	1	0.954	0.983	29.298	0.139	0.139	0.000	0.000	0.000	0.000
61	P	71	GLU	-1	-0.876	-0.929	30.209	-0.127	-0.127	0.000	0.000	0.000	0.000
62	P	72	THR	0	0.000	-0.010	30.431	0.005	0.005	0.000	0.000	0.000	0.000
63	P	73	ILE	0	-0.016	0.014	25.453	-0.004	-0.004	0.000	0.000	0.000	0.000
64	P	74	ASN	0	-0.058	-0.042	28.268	-0.003	-0.003	0.000	0.000	0.000	0.000
65	P	75	GLU	-1	-0.836	-0.892	30.182	-0.131	-0.131	0.000	0.000	0.000	0.000
66	P	76	GLU	-1	-0.886	-0.955	27.797	-0.174	-0.174	0.000	0.000	0.000	0.000
67	P	77	ALA	0	-0.055	-0.022	26.564	-0.001	-0.001	0.000	0.000	0.000	0.000
68	P	78	ALA	0	0.005	-0.006	27.618	0.004	0.004	0.000	0.000	0.000	0.000
69	P	79	GLU	-1	-0.788	-0.852	30.729	-0.114	-0.114	0.000	0.000	0.000	0.000
70	P	80	TRP	0	-0.057	-0.038	22.382	0.000	0.000	0.000	0.000	0.000	0.000
71	P	81	ASP	-1	-0.816	-0.929	27.192	-0.155	-0.155	0.000	0.000	0.000	0.000
72	P	82	ARG	1	0.732	0.852	29.328	0.117	0.117	0.000	0.000	0.000	0.000
73	P	83	VAL	0	-0.031	-0.016	28.699	0.008	0.008	0.000	0.000	0.000	0.000
74	P	84	HIS	1	0.840	0.922	25.973	0.158	0.158	0.000	0.000	0.000	0.000
75	P	85	PRO	0	0.057	0.038	27.764	-0.006	-0.006	0.000	0.000	0.000	0.000
76	P	86	VAL	0	-0.047	-0.030	24.846	0.008	0.008	0.000	0.000	0.000	0.000
77	P	87	HIS	0	0.051	0.020	27.690	0.010	0.010	0.000	0.000	0.000	0.000
78	P	88	ALA	0	-0.063	-0.026	28.114	-0.004	-0.004	0.000	0.000	0.000	0.000
79	P	89	GLY	0	0.015	0.023	28.435	0.006	0.006	0.000	0.000	0.000	0.000
80	P	90	PRO	0	-0.004	-0.012	24.801	0.006	0.006	0.000	0.000	0.000	0.000
81	P	91	ILE	0	-0.008	0.000	27.500	0.005	0.005	0.000	0.000	0.000	0.000
82	P	92	ALA	0	-0.016	-0.005	29.010	0.002	0.002	0.000	0.000	0.000	0.000
83	P	93	PRO	0	0.005	-0.002	23.684	-0.005	-0.005	0.000	0.000	0.000	0.000
84	P	94	GLY	0	0.036	0.010	23.100	0.006	0.006	0.000	0.000	0.000	0.000
85	P	95	GLN	0	-0.004	-0.006	18.801	0.007	0.007	0.000	0.000	0.000	0.000
86	P	96	MET	0	-0.057	-0.012	13.451	0.005	0.005	0.000	0.000	0.000	0.000
87	P	97	ARG	1	0.764	0.880	18.444	0.201	0.201	0.000	0.000	0.000	0.000
88	P	98	GLU	-1	-0.851	-0.940	19.235	-0.196	-0.196	0.000	0.000	0.000	0.000
89	P	99	PRO	0	-0.073	-0.017	18.447	0.006	0.006	0.000	0.000	0.000	0.000
90	P	100	ARG	1	0.991	0.980	20.506	0.139	0.139	0.000	0.000	0.000	0.000
91	P	101	GLY	0	0.071	0.023	22.495	-0.026	-0.026	0.000	0.000	0.000	0.000
92	P	102	SER	0	-0.029	-0.035	23.239	-0.017	-0.017	0.000	0.000	0.000	0.000
93	P	103	ASP	-1	-0.785	-0.864	19.223	-0.234	-0.234	0.000	0.000	0.000	0.000
94	P	104	ILE	0	-0.001	0.018	18.831	-0.052	-0.052	0.000	0.000	0.000	0.000
95	P	105	ALA	0	0.001	-0.008	19.161	-0.039	-0.039	0.000	0.000	0.000	0.000
96	P	106	GLY	0	-0.005	0.005	18.419	-0.016	-0.016	0.000	0.000	0.000	0.000
97	P	107	THR	0	-0.069	-0.027	19.201	0.009	0.009	0.000	0.000	0.000	0.000
98	P	108	THR	0	-0.046	-0.025	21.624	0.020	0.020	0.000	0.000	0.000	0.000
99	P	109	SER	0	-0.016	-0.010	16.758	-0.004	-0.004	0.000	0.000	0.000	0.000
100	P	110	THR	0	-0.036	-0.026	14.543	-0.034	-0.034	0.000	0.000	0.000	0.000
101	P	111	LEU	0	0.034	0.017	8.524	-0.017	-0.017	0.000	0.000	0.000	0.000
102	P	112	GLN	0	0.048	-0.002	9.554	-0.195	-0.195	0.000	0.000	0.000	0.000
103	P	113	GLU	-1	-0.765	-0.841	10.435	-0.299	-0.299	0.000	0.000	0.000	0.000
104	P	114	GLN	0	0.008	0.000	12.140	-0.089	-0.089	0.000	0.000	0.000	0.000
105	P	115	ILE	0	0.003	-0.010	5.716	-0.059	-0.059	0.000	0.000	0.000	0.000
106	P	116	GLY	0	0.013	0.010	8.969	-0.010	-0.010	0.000	0.000	0.000	0.000
107	P	117	TRP	0	-0.012	-0.029	10.569	0.029	0.029	0.000	0.000	0.000	0.000
108	P	118	MET	0	-0.053	-0.009	10.134	0.057	0.057	0.000	0.000	0.000	0.000
109	P	119	THR	0	-0.083	-0.033	6.869	-0.003	-0.003	0.000	0.000	0.000	0.000
110	P	120	ASN	0	0.032	0.020	9.976	0.151	0.151	0.000	0.000	0.000	0.000
111	P	121	ASN	0	-0.076	-0.013	13.159	-0.016	-0.016	0.000	0.000	0.000	0.000
112	P	122	PRO	0	0.042	-0.006	16.307	0.025	0.025	0.000	0.000	0.000	0.000
113	P	123	PRO	0	0.014	0.019	13.796	-0.005	-0.005	0.000	0.000	0.000	0.000
114	P	124	ILE	0	0.029	0.008	15.182	0.024	0.024	0.000	0.000	0.000	0.000
115	P	125	PRO	0	-0.001	0.007	14.876	-0.064	-0.064	0.000	0.000	0.000	0.000
116	P	126	VAL	0	0.018	-0.018	14.588	0.012	0.012	0.000	0.000	0.000	0.000
117	P	127	GLY	0	0.050	0.014	14.690	0.024	0.024	0.000	0.000	0.000	0.000
118	P	128	GLU	-1	-0.832	-0.905	15.643	-0.449	-0.449	0.000	0.000	0.000	0.000
119	P	129	ILE	0	-0.084	-0.041	17.985	0.048	0.048	0.000	0.000	0.000	0.000
120	P	130	TYR	0	0.034	0.001	18.953	0.042	0.042	0.000	0.000	0.000	0.000
121	P	131	LYS	1	0.878	0.931	17.564	0.514	0.514	0.000	0.000	0.000	0.000
122	P	132	ARG	1	0.931	0.963	21.088	0.305	0.305	0.000	0.000	0.000	0.000
123	P	133	TRP	0	0.035	0.017	23.734	0.010	0.010	0.000	0.000	0.000	0.000
124	P	134	ILE	0	0.023	0.013	21.633	0.020	0.020	0.000	0.000	0.000	0.000
125	P	135	ILE	0	-0.029	-0.007	23.273	0.018	0.018	0.000	0.000	0.000	0.000
126	P	136	LEU	0	0.017	0.015	26.834	0.017	0.017	0.000	0.000	0.000	0.000
127	P	137	GLY	0	0.023	0.006	28.967	0.015	0.015	0.000	0.000	0.000	0.000
128	P	138	LEU	0	-0.007	-0.007	26.051	0.014	0.014	0.000	0.000	0.000	0.000
129	P	139	ASN	0	-0.047	-0.028	30.407	0.007	0.007	0.000	0.000	0.000	0.000
130	P	140	LYS	1	0.787	0.874	32.847	0.154	0.154	0.000	0.000	0.000	0.000
131	P	141	ILE	0	0.006	0.006	31.171	0.010	0.010	0.000	0.000	0.000	0.000
132	P	142	VAL	0	0.030	0.011	33.117	0.008	0.008	0.000	0.000	0.000	0.000
133	P	143	ARG	1	0.928	0.982	35.823	0.123	0.123	0.000	0.000	0.000	0.000
134	P	144	MET	0	-0.053	-0.017	38.044	0.005	0.005	0.000	0.000	0.000	0.000
135	P	145	TYR	0	-0.004	-0.007	36.808	0.004	0.004	0.000	0.000	0.000	0.000
136	P	146	SER	0	-0.086	-0.038	39.215	0.002	0.002	0.000	0.000	0.000	0.000
137	P	147	PRO	0	-0.017	-0.005	41.304	0.003	0.003	0.000	0.000	0.000	0.000
138	P	148	THR	0	-0.029	-0.024	44.962	-0.001	-0.001	0.000	0.000	0.000	0.000
139	P	149	SER	0	0.003	0.001	47.562	0.004	0.004	0.000	0.000	0.000	0.000
140	P	150	ILE	0	0.050	-0.002	49.178	0.000	0.000	0.000	0.000	0.000	0.000
141	P	151	LEU	0	-0.027	-0.005	50.208	0.003	0.003	0.000	0.000	0.000	0.000
142	P	152	ASP	-1	-0.873	-0.920	48.272	-0.076	-0.076	0.000	0.000	0.000	0.000
143	P	153	ILE	0	-0.062	-0.022	50.760	0.000	0.000	0.000	0.000	0.000	0.000
144	P	154	ARG	1	0.885	0.955	52.283	0.065	0.065	0.000	0.000	0.000	0.000
145	P	155	GLN	0	0.033	0.016	55.436	0.000	0.000	0.000	0.000	0.000	0.000
146	P	156	GLY	0	0.006	-0.002	56.754	0.000	0.000	0.000	0.000	0.000	0.000
147	P	157	PRO	0	0.005	-0.018	56.902	0.002	0.002	0.000	0.000	0.000	0.000
148	P	158	LYS	1	0.949	0.969	59.612	0.046	0.046	0.000	0.000	0.000	0.000
149	P	159	GLU	-1	-0.814	-0.861	57.954	-0.054	-0.054	0.000	0.000	0.000	0.000
150	P	160	PRO	0	0.040	0.030	60.848	0.001	0.001	0.000	0.000	0.000	0.000
151	P	161	PHE	0	0.073	0.021	62.934	-0.001	-0.001	0.000	0.000	0.000	0.000
152	P	162	ARG	1	0.863	0.901	63.881	0.041	0.041	0.000	0.000	0.000	0.000
153	P	163	ASP	-1	-0.850	-0.933	60.351	-0.047	-0.047	0.000	0.000	0.000	0.000
154	P	164	TYR	0	-0.064	-0.059	57.773	-0.002	-0.002	0.000	0.000	0.000	0.000
155	P	165	VAL	0	0.032	0.021	59.633	-0.002	-0.002	0.000	0.000	0.000	0.000
156	P	166	ASP	-1	-0.830	-0.880	60.595	-0.047	-0.047	0.000	0.000	0.000	0.000
157	P	167	ARG	1	0.733	0.832	54.016	0.056	0.056	0.000	0.000	0.000	0.000
158	P	168	PHE	0	0.043	0.022	56.532	-0.002	-0.002	0.000	0.000	0.000	0.000
159	P	169	TYR	0	0.059	0.005	57.422	-0.001	-0.001	0.000	0.000	0.000	0.000
160	P	170	LYS	1	0.877	0.945	54.871	0.057	0.057	0.000	0.000	0.000	0.000
161	P	171	THR	0	0.036	0.011	51.740	0.000	0.000	0.000	0.000	0.000	0.000
162	P	172	LEU	0	0.032	0.037	53.964	-0.001	-0.001	0.000	0.000	0.000	0.000
163	P	173	ARG	1	0.882	0.932	56.269	0.052	0.052	0.000	0.000	0.000	0.000
164	P	174	ALA	0	-0.067	-0.017	51.190	0.000	0.000	0.000	0.000	0.000	0.000
165	P	175	GLU	-1	-0.829	-0.922	51.460	-0.070	-0.070	0.000	0.000	0.000	0.000
166	P	176	GLN	0	-0.018	0.002	49.651	0.004	0.004	0.000	0.000	0.000	0.000
167	P	177	ALA	0	0.009	-0.001	52.289	-0.001	-0.001	0.000	0.000	0.000	0.000
168	P	178	SER	0	-0.001	-0.026	55.038	0.001	0.001	0.000	0.000	0.000	0.000
169	P	179	GLN	0	0.022	-0.008	58.252	-0.001	-0.001	0.000	0.000	0.000	0.000
170	P	180	GLU	-1	-0.858	-0.906	61.480	-0.045	-0.045	0.000	0.000	0.000	0.000
171	P	181	VAL	0	-0.014	-0.008	56.290	0.000	0.000	0.000	0.000	0.000	0.000
172	P	182	LYS	1	0.862	0.921	55.786	0.056	0.056	0.000	0.000	0.000	0.000
173	P	183	ASN	0	-0.017	-0.005	60.145	0.000	0.000	0.000	0.000	0.000	0.000
174	P	184	TRP	0	0.049	0.033	56.497	0.000	0.000	0.000	0.000	0.000	0.000
175	P	185	MET	0	-0.043	-0.025	55.211	0.000	0.000	0.000	0.000	0.000	0.000
176	P	186	THR	0	-0.019	-0.022	60.359	0.000	0.000	0.000	0.000	0.000	0.000
177	P	187	GLU	-1	-0.891	-0.930	63.211	-0.040	-0.040	0.000	0.000	0.000	0.000
178	P	188	THR	0	-0.008	0.001	62.378	0.001	0.001	0.000	0.000	0.000	0.000
179	P	189	LEU	0	-0.063	-0.018	55.980	0.000	0.000	0.000	0.000	0.000	0.000
180	P	190	LEU	0	0.062	0.044	60.334	-0.001	-0.001	0.000	0.000	0.000	0.000
181	P	191	VAL	0	0.043	0.035	61.651	0.000	0.000	0.000	0.000	0.000	0.000
182	P	192	GLN	0	-0.075	-0.040	58.777	0.001	0.001	0.000	0.000	0.000	0.000
183	P	193	ASN	0	-0.037	-0.019	55.041	0.000	0.000	0.000	0.000	0.000	0.000
184	P	194	ALA	0	0.037	0.036	58.662	-0.001	-0.001	0.000	0.000	0.000	0.000
185	P	195	ASN	0	-0.030	-0.018	60.475	0.001	0.001	0.000	0.000	0.000	0.000
186	P	196	PRO	0	0.017	-0.023	60.575	0.001	0.001	0.000	0.000	0.000	0.000
187	P	197	ASP	-1	-0.888	-0.926	63.724	-0.038	-0.038	0.000	0.000	0.000	0.000
188	P	198	CYS	0	0.020	0.012	64.971	0.001	0.001	0.000	0.000	0.000	0.000
189	P	199	LYS	1	0.873	0.932	60.611	0.048	0.048	0.000	0.000	0.000	0.000
190	P	200	THR	0	-0.016	-0.012	66.103	0.001	0.001	0.000	0.000	0.000	0.000
191	P	201	ILE	0	-0.007	0.001	69.106	0.001	0.001	0.000	0.000	0.000	0.000
192	P	202	LEU	0	0.008	-0.009	66.145	0.001	0.001	0.000	0.000	0.000	0.000
193	P	203	LYS	1	0.890	0.941	66.306	0.039	0.039	0.000	0.000	0.000	0.000
194	P	204	ALA	0	-0.030	-0.003	70.791	0.001	0.001	0.000	0.000	0.000	0.000
195	P	205	LEU	0	-0.015	0.002	72.241	0.001	0.001	0.000	0.000	0.000	0.000
196	P	206	GLY	0	0.012	0.022	73.268	0.001	0.001	0.000	0.000	0.000	0.000
197	P	207	PRO	0	-0.076	-0.076	70.454	-0.001	-0.001	0.000	0.000	0.000	0.000
198	P	208	ALA	0	-0.006	0.004	70.871	-0.001	-0.001	0.000	0.000	0.000	0.000
199	P	209	ALA	0	0.002	0.034	72.134	0.000	0.000	0.000	0.000	0.000	0.000
200	P	210	THR	0	0.007	-0.035	71.712	-0.001	-0.001	0.000	0.000	0.000	0.000
201	P	211	LEU	0	0.025	0.006	66.398	0.000	0.000	0.000	0.000	0.000	0.000
202	P	212	GLU	-1	-0.888	-0.966	70.007	-0.036	-0.036	0.000	0.000	0.000	0.000
203	P	213	GLU	-1	-0.830	-0.872	72.603	-0.031	-0.031	0.000	0.000	0.000	0.000
204	P	214	MET	0	-0.029	-0.010	68.356	0.000	0.000	0.000	0.000	0.000	0.000
205	P	215	MET	0	-0.042	-0.026	67.912	-0.001	-0.001	0.000	0.000	0.000	0.000
206	P	216	THR	0	-0.046	-0.025	70.278	0.000	0.000	0.000	0.000	0.000	0.000
207	P	217	ALA	0	-0.036	-0.010	72.491	0.001	0.001	0.000	0.000	0.000	0.000
208	P	218	CYS	0	-0.080	-0.027	68.189	0.000	0.000	0.000	0.000	0.000	0.000
209	P	219	GLN	0	-0.038	-0.007	68.956	-0.001	-0.001	0.000	0.000	0.000	0.000

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