FMO DATABASE

FMODB ID: 39N4L

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	OptAll
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	-2066336.033987
FMO2-HF: Nuclear repulsion	1982971.079793
FMO2-HF: Total energy	-83364.954195
FMO2-MP2: Total energy	-83602.68464

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.
-3.093	0.557	0.545	-1.869	-2.326	-0.003

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 : 0.008

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	-0.016	-0.022	2.790	-2.228	1.394	0.546	-1.864	-2.304	-0.003
4	P	14	ALA	0	0.017	0.023	4.942	0.105	0.133	-0.001	-0.005	-0.022	0.000
5	P	15	ILE	0	0.003	-0.002	8.690	0.007	0.007	0.000	0.000	0.000	0.000
6	P	16	SER	0	0.002	0.007	11.662	0.110	0.110	0.000	0.000	0.000	0.000
7	P	17	PRO	0	0.059	0.007	12.402	0.045	0.045	0.000	0.000	0.000	0.000
8	P	18	ARG	1	0.926	0.970	15.262	0.319	0.319	0.000	0.000	0.000	0.000
9	P	19	THR	0	0.060	0.027	14.510	0.043	0.043	0.000	0.000	0.000	0.000
10	P	20	LEU	0	0.023	0.024	16.494	0.024	0.024	0.000	0.000	0.000	0.000
11	P	21	ASN	0	-0.012	-0.011	18.207	0.039	0.039	0.000	0.000	0.000	0.000
12	P	22	ALA	0	-0.016	-0.006	20.152	0.023	0.023	0.000	0.000	0.000	0.000
13	P	23	TRP	0	0.015	-0.002	20.604	0.017	0.017	0.000	0.000	0.000	0.000
14	P	24	VAL	0	0.016	0.009	22.266	0.019	0.019	0.000	0.000	0.000	0.000
15	P	25	LYS	1	0.792	0.872	24.519	0.179	0.179	0.000	0.000	0.000	0.000
16	P	26	VAL	0	0.000	0.003	24.616	0.014	0.014	0.000	0.000	0.000	0.000
17	P	27	VAL	0	-0.009	-0.003	26.051	0.013	0.013	0.000	0.000	0.000	0.000
18	P	28	GLU	-1	-0.867	-0.911	28.459	-0.139	-0.139	0.000	0.000	0.000	0.000
19	P	29	GLU	-1	-0.923	-0.949	30.133	-0.139	-0.139	0.000	0.000	0.000	0.000
20	P	30	LYS	1	0.803	0.890	29.847	0.164	0.164	0.000	0.000	0.000	0.000
21	P	31	ALA	0	0.010	0.013	32.032	0.007	0.007	0.000	0.000	0.000	0.000
22	P	32	PHE	0	-0.030	-0.024	29.646	-0.012	-0.012	0.000	0.000	0.000	0.000
23	P	33	SER	0	0.019	-0.012	33.306	0.003	0.003	0.000	0.000	0.000	0.000
24	P	34	PRO	0	0.032	-0.010	32.606	-0.010	-0.010	0.000	0.000	0.000	0.000
25	P	35	GLU	-1	-0.850	-0.893	30.916	-0.158	-0.158	0.000	0.000	0.000	0.000
26	P	36	VAL	0	0.022	0.008	27.532	-0.015	-0.015	0.000	0.000	0.000	0.000
27	P	37	ILE	0	0.013	0.015	26.757	-0.019	-0.019	0.000	0.000	0.000	0.000
28	P	38	PRO	0	0.005	0.003	25.784	-0.023	-0.023	0.000	0.000	0.000	0.000
29	P	39	MET	0	-0.007	0.009	24.013	-0.020	-0.020	0.000	0.000	0.000	0.000
30	P	40	PHE	0	0.017	0.004	21.010	-0.028	-0.028	0.000	0.000	0.000	0.000
31	P	41	SER	0	-0.034	-0.041	20.967	-0.037	-0.037	0.000	0.000	0.000	0.000
32	P	42	ALA	0	-0.002	0.001	20.121	-0.037	-0.037	0.000	0.000	0.000	0.000
33	P	43	LEU	0	-0.056	-0.031	18.155	-0.049	-0.049	0.000	0.000	0.000	0.000
34	P	44	SER	0	-0.004	-0.005	16.745	-0.040	-0.040	0.000	0.000	0.000	0.000
35	P	45	GLU	-1	-0.957	-0.976	15.794	-0.523	-0.523	0.000	0.000	0.000	0.000
36	P	46	GLY	0	-0.035	-0.015	12.851	-0.070	-0.070	0.000	0.000	0.000	0.000
37	P	47	ALA	0	-0.036	0.001	11.970	-0.166	-0.166	0.000	0.000	0.000	0.000
38	P	48	THR	0	-0.016	-0.048	10.280	0.111	0.111	0.000	0.000	0.000	0.000
39	P	49	PRO	0	0.064	0.015	13.305	0.056	0.056	0.000	0.000	0.000	0.000
40	P	50	GLN	0	0.013	0.020	13.229	0.009	0.009	0.000	0.000	0.000	0.000
41	P	51	ASP	-1	-0.793	-0.847	11.592	-0.980	-0.980	0.000	0.000	0.000	0.000
42	P	52	LEU	0	0.023	0.009	14.637	0.067	0.067	0.000	0.000	0.000	0.000
43	P	53	ASN	0	-0.022	-0.011	18.034	0.075	0.075	0.000	0.000	0.000	0.000
44	P	54	THR	0	-0.045	-0.020	16.172	0.046	0.046	0.000	0.000	0.000	0.000
45	P	55	MET	0	-0.035	-0.007	17.467	0.022	0.022	0.000	0.000	0.000	0.000
46	P	56	LEU	0	0.002	0.007	19.901	0.036	0.036	0.000	0.000	0.000	0.000
47	P	57	ASN	0	-0.054	-0.030	22.106	0.030	0.030	0.000	0.000	0.000	0.000
48	P	58	THR	0	-0.014	-0.019	20.735	0.018	0.018	0.000	0.000	0.000	0.000
49	P	59	VAL	0	-0.022	-0.008	23.375	0.012	0.012	0.000	0.000	0.000	0.000
50	P	60	GLY	0	0.024	0.023	26.432	0.012	0.012	0.000	0.000	0.000	0.000
51	P	61	GLY	0	0.005	-0.002	29.130	0.002	0.002	0.000	0.000	0.000	0.000
52	P	62	HIS	0	0.027	-0.014	31.148	0.002	0.002	0.000	0.000	0.000	0.000
53	P	63	GLN	0	0.010	0.006	33.074	-0.003	-0.003	0.000	0.000	0.000	0.000
54	P	64	ALA	0	0.000	0.004	34.117	-0.002	-0.002	0.000	0.000	0.000	0.000
55	P	65	ALA	0	0.052	0.028	32.995	0.000	0.000	0.000	0.000	0.000	0.000
56	P	66	MET	0	0.014	0.011	26.714	-0.005	-0.005	0.000	0.000	0.000	0.000
57	P	67	GLN	0	-0.029	-0.015	31.092	-0.008	-0.008	0.000	0.000	0.000	0.000
58	P	68	MET	0	0.033	0.019	33.589	-0.001	-0.001	0.000	0.000	0.000	0.000
59	P	69	LEU	0	-0.002	0.016	27.077	-0.003	-0.003	0.000	0.000	0.000	0.000
60	P	70	LYS	1	0.897	0.945	29.196	0.128	0.128	0.000	0.000	0.000	0.000
61	P	71	GLU	-1	-0.877	-0.926	30.232	-0.124	-0.124	0.000	0.000	0.000	0.000
62	P	72	THR	0	-0.002	-0.018	30.589	0.006	0.006	0.000	0.000	0.000	0.000
63	P	73	ILE	0	-0.012	0.006	25.459	-0.006	-0.006	0.000	0.000	0.000	0.000
64	P	74	ASN	0	-0.061	-0.035	28.376	0.001	0.001	0.000	0.000	0.000	0.000
65	P	75	GLU	-1	-0.835	-0.894	30.569	-0.130	-0.130	0.000	0.000	0.000	0.000
66	P	76	GLU	-1	-0.872	-0.944	27.848	-0.176	-0.176	0.000	0.000	0.000	0.000
67	P	77	ALA	0	-0.039	-0.008	26.724	-0.002	-0.002	0.000	0.000	0.000	0.000
68	P	78	ALA	0	0.015	0.002	27.813	0.005	0.005	0.000	0.000	0.000	0.000
69	P	79	GLU	-1	-0.779	-0.843	31.023	-0.111	-0.111	0.000	0.000	0.000	0.000
70	P	80	TRP	0	-0.051	-0.042	22.534	-0.002	-0.002	0.000	0.000	0.000	0.000
71	P	81	ASP	-1	-0.795	-0.913	27.060	-0.150	-0.150	0.000	0.000	0.000	0.000
72	P	82	ARG	1	0.729	0.833	29.206	0.115	0.115	0.000	0.000	0.000	0.000
73	P	83	VAL	0	-0.045	-0.020	28.939	0.008	0.008	0.000	0.000	0.000	0.000
74	P	84	HIS	1	0.832	0.923	26.137	0.157	0.157	0.000	0.000	0.000	0.000
75	P	85	PRO	0	0.059	0.034	28.012	-0.003	-0.003	0.000	0.000	0.000	0.000
76	P	86	VAL	0	-0.065	-0.038	25.526	0.006	0.006	0.000	0.000	0.000	0.000
77	P	87	HIS	0	0.060	0.032	28.054	0.011	0.011	0.000	0.000	0.000	0.000
78	P	88	ALA	0	-0.008	0.000	28.339	-0.005	-0.005	0.000	0.000	0.000	0.000
79	P	89	GLY	0	0.033	0.002	29.353	-0.003	-0.003	0.000	0.000	0.000	0.000
80	P	90	PRO	0	-0.042	0.007	25.017	0.007	0.007	0.000	0.000	0.000	0.000
81	P	91	ILE	0	0.000	-0.012	27.224	0.006	0.006	0.000	0.000	0.000	0.000
82	P	92	ALA	0	-0.024	-0.013	29.067	-0.001	-0.001	0.000	0.000	0.000	0.000
83	P	93	PRO	0	0.009	0.014	23.527	-0.005	-0.005	0.000	0.000	0.000	0.000
84	P	94	GLY	0	0.025	0.005	23.296	0.009	0.009	0.000	0.000	0.000	0.000
85	P	95	GLN	0	0.010	-0.003	18.717	0.012	0.012	0.000	0.000	0.000	0.000
86	P	96	MET	0	-0.058	-0.015	13.847	0.005	0.005	0.000	0.000	0.000	0.000
87	P	97	ARG	1	0.763	0.876	18.724	0.178	0.178	0.000	0.000	0.000	0.000
88	P	98	GLU	-1	-0.848	-0.935	19.363	-0.195	-0.195	0.000	0.000	0.000	0.000
89	P	99	PRO	0	-0.069	-0.015	18.766	0.006	0.006	0.000	0.000	0.000	0.000
90	P	100	ARG	1	0.959	0.969	20.789	0.119	0.119	0.000	0.000	0.000	0.000
91	P	101	GLY	0	0.051	0.008	22.849	-0.025	-0.025	0.000	0.000	0.000	0.000
92	P	102	SER	0	-0.021	-0.033	23.818	-0.014	-0.014	0.000	0.000	0.000	0.000
93	P	103	ASP	-1	-0.798	-0.841	19.408	-0.212	-0.212	0.000	0.000	0.000	0.000
94	P	104	ILE	0	0.008	0.016	18.949	-0.051	-0.051	0.000	0.000	0.000	0.000
95	P	105	ALA	0	0.015	0.005	19.565	-0.037	-0.037	0.000	0.000	0.000	0.000
96	P	106	GLY	0	-0.008	0.000	18.446	-0.007	-0.007	0.000	0.000	0.000	0.000
97	P	107	THR	0	-0.070	-0.026	19.254	0.011	0.011	0.000	0.000	0.000	0.000
98	P	108	THR	0	-0.041	-0.038	21.577	0.020	0.020	0.000	0.000	0.000	0.000
99	P	109	SER	0	-0.038	-0.021	16.736	0.006	0.006	0.000	0.000	0.000	0.000
100	P	110	THR	0	-0.017	-0.033	14.408	-0.037	-0.037	0.000	0.000	0.000	0.000
101	P	111	LEU	0	0.025	0.021	8.329	-0.016	-0.016	0.000	0.000	0.000	0.000
102	P	112	GLN	0	0.058	0.005	9.419	-0.214	-0.214	0.000	0.000	0.000	0.000
103	P	113	GLU	-1	-0.775	-0.842	10.451	-0.217	-0.217	0.000	0.000	0.000	0.000
104	P	114	GLN	0	-0.003	-0.011	12.431	-0.090	-0.090	0.000	0.000	0.000	0.000
105	P	115	ILE	0	0.008	-0.008	5.968	-0.048	-0.048	0.000	0.000	0.000	0.000
106	P	116	GLY	0	0.029	0.031	9.381	-0.005	-0.005	0.000	0.000	0.000	0.000
107	P	117	TRP	0	0.013	-0.025	10.787	0.026	0.026	0.000	0.000	0.000	0.000
108	P	118	MET	0	-0.063	-0.003	10.739	0.070	0.070	0.000	0.000	0.000	0.000
109	P	119	THR	0	-0.075	-0.046	7.043	-0.049	-0.049	0.000	0.000	0.000	0.000
110	P	120	ASN	0	0.004	0.025	10.373	0.156	0.156	0.000	0.000	0.000	0.000
111	P	121	ASN	0	-0.069	-0.035	13.558	-0.027	-0.027	0.000	0.000	0.000	0.000
112	P	122	PRO	0	0.049	0.001	16.633	0.030	0.030	0.000	0.000	0.000	0.000
113	P	123	PRO	0	-0.011	0.027	13.843	0.000	0.000	0.000	0.000	0.000	0.000
114	P	124	ILE	0	0.034	0.002	15.576	0.017	0.017	0.000	0.000	0.000	0.000
115	P	125	PRO	0	0.000	0.005	15.194	-0.059	-0.059	0.000	0.000	0.000	0.000
116	P	126	VAL	0	0.009	-0.022	14.771	0.005	0.005	0.000	0.000	0.000	0.000
117	P	127	GLY	0	0.062	0.018	15.252	0.031	0.031	0.000	0.000	0.000	0.000
118	P	128	GLU	-1	-0.807	-0.896	16.258	-0.420	-0.420	0.000	0.000	0.000	0.000
119	P	129	ILE	0	-0.091	-0.044	18.512	0.051	0.051	0.000	0.000	0.000	0.000
120	P	130	TYR	0	0.035	-0.002	19.263	0.037	0.037	0.000	0.000	0.000	0.000
121	P	131	LYS	1	0.836	0.913	18.716	0.488	0.488	0.000	0.000	0.000	0.000
122	P	132	ARG	1	0.935	0.970	21.553	0.314	0.314	0.000	0.000	0.000	0.000
123	P	133	TRP	0	0.026	0.013	23.876	0.010	0.010	0.000	0.000	0.000	0.000
124	P	134	ILE	0	0.011	0.011	21.722	0.020	0.020	0.000	0.000	0.000	0.000
125	P	135	ILE	0	-0.019	-0.003	23.957	0.018	0.018	0.000	0.000	0.000	0.000
126	P	136	LEU	0	0.027	0.014	27.299	0.017	0.017	0.000	0.000	0.000	0.000
127	P	137	GLY	0	0.022	0.009	29.311	0.015	0.015	0.000	0.000	0.000	0.000
128	P	138	LEU	0	-0.002	-0.008	26.068	0.014	0.014	0.000	0.000	0.000	0.000
129	P	139	ASN	0	-0.055	-0.030	30.420	0.008	0.008	0.000	0.000	0.000	0.000
130	P	140	LYS	1	0.799	0.878	33.183	0.150	0.150	0.000	0.000	0.000	0.000
131	P	141	ILE	0	-0.002	0.004	30.895	0.009	0.009	0.000	0.000	0.000	0.000
132	P	142	VAL	0	0.030	0.002	32.766	0.008	0.008	0.000	0.000	0.000	0.000
133	P	143	ARG	1	0.906	0.974	35.518	0.124	0.124	0.000	0.000	0.000	0.000
134	P	144	MET	0	-0.035	-0.012	37.609	0.006	0.006	0.000	0.000	0.000	0.000
135	P	145	TYR	0	-0.015	-0.010	36.237	0.005	0.005	0.000	0.000	0.000	0.000
136	P	146	SER	0	-0.059	-0.026	39.188	0.001	0.001	0.000	0.000	0.000	0.000
137	P	147	PRO	0	-0.010	0.003	41.232	0.003	0.003	0.000	0.000	0.000	0.000
138	P	148	THR	0	-0.026	-0.031	44.889	0.000	0.000	0.000	0.000	0.000	0.000
139	P	149	SER	0	-0.013	-0.016	47.352	0.004	0.004	0.000	0.000	0.000	0.000
140	P	150	ILE	0	0.040	-0.010	49.226	0.001	0.001	0.000	0.000	0.000	0.000
141	P	151	LEU	0	-0.010	0.005	50.289	0.002	0.002	0.000	0.000	0.000	0.000
142	P	152	ASP	-1	-0.860	-0.898	48.834	-0.076	-0.076	0.000	0.000	0.000	0.000
143	P	153	ILE	0	-0.041	-0.004	51.391	0.000	0.000	0.000	0.000	0.000	0.000
144	P	154	ARG	1	0.870	0.930	52.111	0.068	0.068	0.000	0.000	0.000	0.000
145	P	155	GLN	0	0.017	0.008	55.893	-0.001	-0.001	0.000	0.000	0.000	0.000
146	P	156	GLY	0	0.008	0.002	57.349	-0.001	-0.001	0.000	0.000	0.000	0.000
147	P	157	PRO	0	0.000	-0.021	57.464	0.002	0.002	0.000	0.000	0.000	0.000
148	P	158	LYS	1	0.931	0.960	60.205	0.046	0.046	0.000	0.000	0.000	0.000
149	P	159	GLU	-1	-0.777	-0.837	58.607	-0.054	-0.054	0.000	0.000	0.000	0.000
150	P	160	PRO	0	0.052	0.031	61.539	0.001	0.001	0.000	0.000	0.000	0.000
151	P	161	PHE	0	0.071	0.011	63.513	-0.001	-0.001	0.000	0.000	0.000	0.000
152	P	162	ARG	1	0.875	0.920	64.305	0.042	0.042	0.000	0.000	0.000	0.000
153	P	163	ASP	-1	-0.854	-0.936	60.651	-0.047	-0.047	0.000	0.000	0.000	0.000
154	P	164	TYR	0	-0.055	-0.045	58.308	-0.003	-0.003	0.000	0.000	0.000	0.000
155	P	165	VAL	0	0.038	0.026	59.714	-0.002	-0.002	0.000	0.000	0.000	0.000
156	P	166	ASP	-1	-0.838	-0.897	60.413	-0.047	-0.047	0.000	0.000	0.000	0.000
157	P	167	ARG	1	0.698	0.809	54.234	0.057	0.057	0.000	0.000	0.000	0.000
158	P	168	PHE	0	0.046	0.021	56.319	-0.002	-0.002	0.000	0.000	0.000	0.000
159	P	169	TYR	0	0.041	-0.011	57.363	-0.001	-0.001	0.000	0.000	0.000	0.000
160	P	170	LYS	1	0.846	0.931	54.636	0.057	0.057	0.000	0.000	0.000	0.000
161	P	171	THR	0	0.031	0.021	51.749	0.000	0.000	0.000	0.000	0.000	0.000
162	P	172	LEU	0	0.031	0.021	54.066	-0.001	-0.001	0.000	0.000	0.000	0.000
163	P	173	ARG	1	0.888	0.940	56.624	0.052	0.052	0.000	0.000	0.000	0.000
164	P	174	ALA	0	-0.019	-0.002	51.135	0.000	0.000	0.000	0.000	0.000	0.000
165	P	175	GLU	-1	-0.834	-0.907	51.246	-0.072	-0.072	0.000	0.000	0.000	0.000
166	P	176	GLN	0	-0.036	-0.005	49.576	0.004	0.004	0.000	0.000	0.000	0.000
167	P	177	ALA	0	0.006	0.004	51.955	-0.001	-0.001	0.000	0.000	0.000	0.000
168	P	178	SER	0	-0.007	-0.030	54.766	0.001	0.001	0.000	0.000	0.000	0.000
169	P	179	GLN	0	0.015	-0.008	58.078	-0.001	-0.001	0.000	0.000	0.000	0.000
170	P	180	GLU	-1	-0.816	-0.891	61.288	-0.048	-0.048	0.000	0.000	0.000	0.000
171	P	181	VAL	0	-0.016	-0.005	56.168	0.000	0.000	0.000	0.000	0.000	0.000
172	P	182	LYS	1	0.857	0.905	55.469	0.057	0.057	0.000	0.000	0.000	0.000
173	P	183	ASN	0	-0.034	-0.014	60.147	0.000	0.000	0.000	0.000	0.000	0.000
174	P	184	TRP	0	0.073	0.043	56.792	0.000	0.000	0.000	0.000	0.000	0.000
175	P	185	MET	0	-0.049	-0.025	54.773	0.000	0.000	0.000	0.000	0.000	0.000
176	P	186	THR	0	-0.014	0.000	60.235	0.000	0.000	0.000	0.000	0.000	0.000
177	P	187	GLU	-1	-0.881	-0.925	63.343	-0.041	-0.041	0.000	0.000	0.000	0.000
178	P	188	THR	0	-0.032	-0.012	62.452	0.001	0.001	0.000	0.000	0.000	0.000
179	P	189	LEU	0	-0.063	-0.018	55.872	0.000	0.000	0.000	0.000	0.000	0.000
180	P	190	LEU	0	0.065	0.045	60.366	-0.001	-0.001	0.000	0.000	0.000	0.000
181	P	191	VAL	0	0.047	0.030	61.928	0.000	0.000	0.000	0.000	0.000	0.000
182	P	192	GLN	0	-0.078	-0.044	59.087	0.001	0.001	0.000	0.000	0.000	0.000
183	P	193	ASN	0	-0.039	-0.029	55.205	0.000	0.000	0.000	0.000	0.000	0.000
184	P	194	ALA	0	0.036	0.039	59.147	-0.001	-0.001	0.000	0.000	0.000	0.000
185	P	195	ASN	0	-0.021	-0.013	61.203	0.001	0.001	0.000	0.000	0.000	0.000
186	P	196	PRO	0	0.025	-0.008	61.283	0.001	0.001	0.000	0.000	0.000	0.000
187	P	197	ASP	-1	-0.875	-0.916	64.362	-0.040	-0.040	0.000	0.000	0.000	0.000
188	P	198	CYS	0	0.011	0.016	65.350	0.001	0.001	0.000	0.000	0.000	0.000
189	P	199	LYS	1	0.872	0.926	60.950	0.050	0.050	0.000	0.000	0.000	0.000
190	P	200	THR	0	-0.040	-0.028	66.542	0.001	0.001	0.000	0.000	0.000	0.000
191	P	201	ILE	0	0.000	0.003	69.636	0.001	0.001	0.000	0.000	0.000	0.000
192	P	202	LEU	0	0.007	-0.013	66.432	0.001	0.001	0.000	0.000	0.000	0.000
193	P	203	LYS	1	0.896	0.941	66.882	0.041	0.041	0.000	0.000	0.000	0.000
194	P	204	ALA	0	-0.033	-0.005	71.192	0.001	0.001	0.000	0.000	0.000	0.000
195	P	205	LEU	0	-0.025	0.002	72.425	0.001	0.001	0.000	0.000	0.000	0.000
196	P	206	GLY	0	0.023	0.025	73.311	0.001	0.001	0.000	0.000	0.000	0.000
197	P	207	PRO	0	-0.076	-0.074	70.736	0.000	0.000	0.000	0.000	0.000	0.000
198	P	208	ALA	0	-0.017	-0.002	71.333	-0.001	-0.001	0.000	0.000	0.000	0.000
199	P	209	ALA	0	0.001	0.030	72.759	0.001	0.001	0.000	0.000	0.000	0.000
200	P	210	THR	0	-0.002	-0.039	71.770	-0.001	-0.001	0.000	0.000	0.000	0.000
201	P	211	LEU	0	0.035	0.011	66.139	0.000	0.000	0.000	0.000	0.000	0.000
202	P	212	GLU	-1	-0.870	-0.952	69.841	-0.037	-0.037	0.000	0.000	0.000	0.000
203	P	213	GLU	-1	-0.820	-0.859	72.652	-0.032	-0.032	0.000	0.000	0.000	0.000
204	P	214	MET	0	-0.039	-0.012	68.280	0.000	0.000	0.000	0.000	0.000	0.000
205	P	215	MET	0	-0.034	-0.024	68.103	-0.001	-0.001	0.000	0.000	0.000	0.000
206	P	216	THR	0	-0.053	-0.039	70.491	0.000	0.000	0.000	0.000	0.000	0.000
207	P	217	ALA	0	-0.019	-0.005	73.208	0.001	0.001	0.000	0.000	0.000	0.000
208	P	218	CYS	0	-0.039	-0.008	68.584	0.000	0.000	0.000	0.000	0.000	0.000
209	P	219	GLN	0	-0.121	-0.047	69.570	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)