FMO DATABASE

FMODB ID: VQ271

Calculation Name: 4NN1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NN1

Chain ID: A

ChEMBL ID:

UniProt ID: O86312

Base Structure: X-ray

Registration Date: 2023-09-20

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2093271.381088
FMO2-HF: Nuclear repulsion	2013688.192085
FMO2-HF: Total energy	-79583.189004
FMO2-MP2: Total energy	-79812.622693

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(A:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-14.387	-8.07	0.916	-2.837	-4.395	0.022

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.023

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	8	ALA	0	0.034	0.017	2.760	-3.610	-0.428	0.348	-1.495	-2.035	0.008
4	A	9	HIS	0	0.065	0.039	2.887	-5.172	-3.193	0.443	-0.826	-1.595	0.009
5	A	10	ALA	0	-0.033	-0.010	4.491	-1.788	-1.538	0.000	-0.073	-0.177	0.000
6	A	11	ARG	1	0.995	0.990	6.433	-1.010	-1.010	0.000	0.000	0.000	0.000
7	A	12	ILE	0	0.003	0.005	7.021	-0.369	-0.369	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.824	0.931	6.764	-0.996	-0.996	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.937	-0.960	10.374	0.381	0.381	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.042	0.017	12.341	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.028	-0.021	13.431	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.005	-0.002	13.606	-0.085	-0.085	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.780	-0.855	16.404	0.293	0.293	0.000	0.000	0.000	0.000
14	A	19	GLN	0	-0.002	-0.021	18.056	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.045	-0.034	16.730	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.053	0.033	20.414	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.816	0.891	21.221	-0.302	-0.302	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.037	-0.017	22.581	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	24	GLY	0	0.059	0.048	24.204	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	25	PHE	0	0.021	-0.014	19.865	0.022	0.022	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.020	0.021	23.425	0.012	0.012	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.001	0.017	20.400	0.002	0.002	0.000	0.000	0.000	0.000
23	A	28	GLY	0	0.033	0.019	21.823	0.016	0.016	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.051	-0.001	16.385	0.012	0.012	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.913	0.956	16.964	-0.277	-0.277	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.110	0.065	18.318	0.027	0.027	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.007	0.008	13.867	0.014	0.014	0.000	0.000	0.000	0.000
28	A	33	ALA	0	-0.038	-0.025	13.563	0.083	0.083	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.947	-0.969	14.291	0.397	0.397	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.001	0.003	16.459	0.000	0.000	0.000	0.000	0.000	0.000
31	A	36	ALA	0	-0.014	-0.007	10.863	0.008	0.008	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.024	0.012	11.518	0.107	0.107	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.068	-0.039	8.885	0.060	0.060	0.000	0.000	0.000	0.000
34	A	39	SER	0	0.035	0.012	12.265	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.047	-0.008	12.972	0.110	0.110	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.006	-0.001	14.476	0.029	0.029	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.020	0.024	6.988	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.031	0.009	9.623	0.253	0.253	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.027	-0.016	11.441	0.002	0.002	0.000	0.000	0.000	0.000
40	A	45	HIS	0	-0.003	-0.010	9.707	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	46	HIS	0	-0.062	-0.030	3.152	-1.499	-0.593	0.125	-0.443	-0.588	0.005
42	A	47	PHE	0	-0.012	-0.014	8.170	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.017	0.032	11.650	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.030	-0.032	14.576	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.840	0.900	16.252	-0.275	-0.275	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.922	-0.945	18.315	0.245	0.245	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.026	0.020	15.605	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.015	-0.008	12.423	0.025	0.025	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.831	0.921	14.606	-0.225	-0.225	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.901	0.936	16.045	-0.229	-0.229	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.013	0.003	11.140	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	57	CYS	0	-0.062	-0.027	12.862	0.022	0.022	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.725	-0.847	14.751	0.209	0.209	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.837	-0.900	14.378	0.161	0.161	0.000	0.000	0.000	0.000
55	A	60	PHE	0	0.068	0.038	11.255	0.001	0.001	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.047	0.023	13.947	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.020	-0.002	17.136	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.852	-0.890	14.288	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.889	-0.944	13.701	0.062	0.062	0.000	0.000	0.000	0.000
60	A	65	ILE	0	-0.017	-0.015	16.779	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	66	ARG	1	0.730	0.827	17.653	0.009	0.009	0.000	0.000	0.000	0.000
62	A	67	SER	0	-0.004	-0.011	17.081	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.004	0.005	19.376	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.963	0.977	21.398	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.038	0.007	22.265	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.035	-0.009	21.562	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.009	0.008	23.647	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.007	-0.007	26.845	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.858	0.926	24.293	0.058	0.058	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.025	0.019	27.087	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.012	0.005	28.905	0.008	0.008	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.816	-0.903	29.972	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	78	PRO	0	0.021	0.005	30.707	0.001	0.001	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.037	-0.035	29.874	0.006	0.006	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.014	-0.024	25.843	0.006	0.006	0.000	0.000	0.000	0.000
76	A	81	TRP	0	-0.011	0.009	26.715	0.009	0.009	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.000	-0.006	29.043	0.007	0.007	0.000	0.000	0.000	0.000
78	A	83	ALA	0	-0.004	0.002	25.703	0.005	0.005	0.000	0.000	0.000	0.000
79	A	84	GLN	0	-0.007	-0.012	23.308	0.010	0.010	0.000	0.000	0.000	0.000
80	A	85	MET	0	-0.001	0.003	25.662	0.012	0.012	0.000	0.000	0.000	0.000
81	A	86	ALA	0	-0.017	0.012	27.541	0.006	0.006	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.862	-0.934	22.212	0.048	0.048	0.000	0.000	0.000	0.000
83	A	88	ILE	0	0.001	0.016	23.894	0.014	0.014	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.788	-0.877	25.144	0.083	0.083	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.075	-0.048	20.190	0.018	0.018	0.000	0.000	0.000	0.000
86	A	91	TYR	0	0.004	-0.006	20.236	0.024	0.024	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.026	0.020	21.609	0.016	0.016	0.000	0.000	0.000	0.000
88	A	93	PRO	0	-0.003	-0.007	18.437	0.008	0.008	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.022	0.010	16.497	0.021	0.021	0.000	0.000	0.000	0.000
90	A	95	MET	0	0.006	0.003	19.553	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.025	0.021	22.608	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	97	TYR	0	-0.053	-0.068	18.533	0.019	0.019	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.001	-0.002	21.513	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.020	0.001	23.200	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.814	0.901	23.716	-0.191	-0.191	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.038	-0.020	21.951	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	102	MET	0	-0.008	-0.003	24.472	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.070	0.041	28.149	0.000	0.000	0.000	0.000	0.000	0.000
99	A	104	SER	0	-0.068	-0.027	25.973	0.000	0.000	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.045	0.028	27.037	0.011	0.011	0.000	0.000	0.000	0.000
101	A	106	GLY	0	-0.009	-0.005	28.443	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.815	-0.909	27.260	0.115	0.115	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.025	0.008	20.342	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.015	0.024	23.448	0.002	0.002	0.000	0.000	0.000	0.000
105	A	110	LYS	1	0.806	0.889	25.262	-0.109	-0.109	0.000	0.000	0.000	0.000
106	A	111	MET	0	-0.017	-0.006	22.544	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.006	0.018	20.162	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	113	TRP	0	0.039	-0.006	23.079	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	114	GLN	0	-0.017	-0.003	26.358	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.859	0.931	16.670	-0.132	-0.132	0.000	0.000	0.000	0.000
111	A	116	MET	0	-0.032	-0.017	22.224	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	117	ILE	0	-0.023	-0.005	24.238	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.801	-0.890	25.225	0.038	0.038	0.000	0.000	0.000	0.000
114	A	119	ASN	0	-0.015	-0.022	19.574	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.014	0.010	24.013	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.847	-0.930	27.050	0.009	0.009	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.879	-0.903	22.467	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	123	TYR	0	0.065	0.015	23.863	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.030	-0.013	26.501	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.835	-0.893	29.756	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.824	-0.893	24.759	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	127	GLY	0	0.024	0.017	28.763	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.073	-0.037	31.040	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	129	ARG	1	0.740	0.834	27.809	0.032	0.032	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.043	-0.002	30.388	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	131	GLY	0	-0.030	-0.008	32.527	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	THR	0	-0.057	-0.041	31.593	0.004	0.004	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.015	-0.002	33.012	0.005	0.005	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.896	0.948	35.918	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.075	0.040	37.799	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	SER	0	-0.030	-0.034	38.486	0.003	0.003	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.883	0.939	40.213	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.794	-0.900	39.215	0.014	0.014	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.011	0.008	34.769	0.003	0.003	0.000	0.000	0.000	0.000
135	A	140	ARG	1	0.833	0.909	29.591	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	141	ALA	0	-0.005	-0.004	34.827	0.005	0.005	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.858	0.923	35.129	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.037	0.021	31.054	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	ARG	1	0.915	0.951	32.088	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.022	0.008	33.548	0.005	0.005	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.016	0.020	33.015	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.005	0.009	29.500	0.004	0.004	0.000	0.000	0.000	0.000
143	A	148	ILE	0	-0.049	-0.030	31.001	0.006	0.006	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.024	-0.032	33.375	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.028	0.024	32.191	0.001	0.001	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.017	-0.011	29.786	0.004	0.004	0.000	0.000	0.000	0.000
147	A	152	GLY	0	-0.002	-0.010	30.469	0.006	0.006	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.025	0.015	33.465	0.001	0.001	0.000	0.000	0.000	0.000
149	A	154	PHE	0	-0.001	0.007	27.109	0.002	0.002	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.037	-0.030	28.256	0.005	0.005	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.011	-0.002	32.062	0.002	0.002	0.000	0.000	0.000	0.000
152	A	157	TYR	0	-0.049	-0.052	33.898	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.002	-0.011	29.269	0.001	0.001	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.062	-0.032	33.855	0.003	0.003	0.000	0.000	0.000	0.000
155	A	160	MET	0	-0.079	-0.035	35.945	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	161	HIS	0	-0.017	-0.004	34.877	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.903	-0.956	37.586	0.064	0.064	0.000	0.000	0.000	0.000
158	A	163	ASN	0	-0.024	-0.011	33.192	0.008	0.008	0.000	0.000	0.000	0.000
159	A	164	PRO	0	0.022	0.018	33.027	0.005	0.005	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.125	-0.068	29.748	0.011	0.011	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.864	-0.929	28.538	0.122	0.122	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.001	-0.020	25.662	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.831	0.913	24.753	-0.108	-0.108	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.021	0.019	27.800	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.059	0.036	30.391	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.054	-0.030	25.354	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	172	ARG	1	0.768	0.867	29.316	-0.059	-0.059	0.000	0.000	0.000	0.000
168	A	173	ASP	-1	-0.810	-0.892	31.714	0.058	0.058	0.000	0.000	0.000	0.000
169	A	174	TYR	0	-0.001	-0.001	31.104	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.047	-0.045	31.076	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	176	HIS	0	-0.074	-0.015	33.147	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.838	-0.908	36.752	0.044	0.044	0.000	0.000	0.000	0.000
173	A	178	MET	0	-0.041	-0.026	35.466	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	179	VAL	0	0.001	0.009	32.934	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.029	0.022	35.734	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	PRO	0	0.077	0.036	39.156	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.060	-0.027	36.032	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.006	-0.014	34.607	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.929	-0.939	38.289	0.014	0.014	0.000	0.000	0.000	0.000
180	A	185	VAL	0	0.011	0.006	41.094	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	186	TYR	0	-0.070	-0.042	35.219	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.067	-0.037	39.777	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.914	-0.957	41.583	0.003	0.003	0.000	0.000	0.000	0.000
184	A	189	GLY	0	-0.044	-0.012	44.304	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	LEU	0	-0.011	-0.024	44.786	0.002	0.002	0.000	0.000	0.000	0.000
186	A	191	LEU	0	-0.035	-0.014	47.495	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.033	0.017	50.392	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.877	-0.937	53.091	0.008	0.008	0.000	0.000	0.000	0.000
189	A	194	ARG	1	0.872	0.906	49.081	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.018	0.031	52.577	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	MET	0	0.025	0.000	51.747	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	TYR	0	-0.012	-0.005	45.023	0.001	0.001	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.842	-0.920	50.457	0.005	0.005	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.011	0.015	53.170	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	PHE	0	0.007	-0.006	49.844	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.051	-0.020	47.299	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	ALA	0	-0.007	-0.001	50.857	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.884	-0.932	53.238	0.013	0.013	0.000	0.000	0.000	0.000
199	A	204	ALA	0	-0.031	-0.018	48.853	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	GLN	0	-0.051	-0.026	49.484	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	206	GLN	0	-0.089	-0.056	52.238	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.024	0.016	52.769	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.969	-0.986	47.042	0.010	0.010	0.000	0.000	0.000	0.000
204	A	209	ALA	0	-0.066	-0.026	51.373	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	HIS	0	-0.080	-0.027	54.201	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)