FMO DATABASE

FMODB ID: K9G43

Calculation Name: 2DG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DG6

Chain ID: A

ChEMBL ID:

UniProt ID: O86531

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2153739.1639
FMO2-HF: Nuclear repulsion	2072925.224191
FMO2-HF: Total energy	-80813.939708
FMO2-MP2: Total energy	-81050.540259

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-42.729	-46.889	49.418	-17.427	-27.832	-0.088

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.072

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	3	LEU	0	0.078	0.025	2.514	-2.821	-0.254	1.104	-1.703	-1.968	-0.012
4	A	4	ALA	0	0.028	0.010	5.157	0.611	0.758	-0.001	-0.008	-0.138	0.000
5	A	5	ASP	-1	-0.824	-0.901	2.298	-0.767	1.804	2.496	-2.131	-2.936	-0.013
6	A	6	LEU	0	0.057	0.029	2.830	0.923	1.853	6.249	-2.465	-4.713	-0.008
7	A	7	SER	0	-0.054	-0.033	3.573	0.760	-2.519	0.040	3.813	-0.575	-0.001
8	A	8	LYS	1	0.949	0.965	7.081	-1.734	-1.734	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.756	0.800	2.126	-9.744	-21.512	23.885	-7.150	-4.967	0.039
10	A	10	SER	0	-0.005	-0.028	6.467	-1.152	-1.152	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.002	0.015	7.908	-0.431	-0.431	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.011	0.007	9.755	-0.291	-0.291	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.060	0.047	10.216	0.181	0.181	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.083	0.016	9.739	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.028	-0.004	10.765	-0.130	-0.130	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.009	-0.018	13.649	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.002	0.020	7.216	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	18	LYN	0	0.031	0.023	11.203	-0.156	-0.156	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.105	-0.078	13.025	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.068	0.015	11.843	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.016	0.004	9.054	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.882	0.944	13.039	0.096	0.096	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.794	-0.856	16.562	-0.166	-0.166	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.001	0.004	15.306	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.021	0.003	14.277	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.031	-0.010	6.896	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.079	0.038	9.875	0.045	0.045	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.013	0.002	9.122	-0.223	-0.223	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.013	0.009	7.200	-0.172	-0.172	0.000	0.000	0.000	0.000
30	A	39	TYR	0	-0.013	-0.010	2.406	0.111	1.688	0.956	-0.667	-1.867	0.000
31	A	40	ASP	-1	-0.856	-0.946	1.918	-18.746	-18.275	8.754	-4.656	-4.569	-0.059
32	A	41	GLU	-1	-0.752	-0.870	2.464	-8.433	-7.207	4.740	-2.023	-3.943	-0.033
33	A	42	ASP	-1	-0.753	-0.836	3.627	-0.732	-0.696	0.001	0.127	-0.164	0.000
34	A	43	HIS	0	0.022	0.020	3.171	-0.999	-0.616	0.021	-0.062	-0.341	0.000
35	A	44	LEU	0	-0.065	-0.037	2.243	0.965	1.789	1.171	-0.454	-1.542	-0.001
36	A	45	ARG	1	0.822	0.884	4.046	2.752	2.907	0.002	-0.048	-0.109	0.000
37	A	46	ARG	1	0.787	0.855	7.234	1.358	1.358	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.033	-0.020	6.705	0.385	0.385	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.872	0.918	7.747	-0.543	-0.543	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.028	0.040	10.050	0.102	0.102	0.000	0.000	0.000	0.000
41	A	50	VAL	0	0.018	0.003	11.907	0.078	0.078	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.825	0.899	12.012	-0.158	-0.158	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.022	0.021	14.134	0.029	0.029	0.000	0.000	0.000	0.000
44	A	53	LEU	0	0.072	0.027	16.122	0.021	0.021	0.000	0.000	0.000	0.000
45	A	54	ILE	0	-0.032	-0.003	16.426	0.024	0.024	0.000	0.000	0.000	0.000
46	A	55	GLN	0	-0.032	-0.023	16.379	0.051	0.051	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.026	0.002	18.561	0.016	0.016	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.046	0.018	20.323	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	58	LYS	1	0.811	0.917	21.952	0.040	0.040	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.017	0.017	20.892	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	60	PRO	0	0.013	0.002	21.727	0.006	0.006	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.031	0.003	18.614	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	62	ALA	0	-0.013	-0.016	20.611	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	63	THR	0	0.052	0.032	23.102	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.020	0.003	18.123	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.814	0.891	18.567	0.181	0.181	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.872	-0.907	19.630	-0.249	-0.249	0.000	0.000	0.000	0.000
58	A	67	VAL	0	-0.014	-0.004	18.885	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.026	-0.031	14.409	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	69	GLY	0	0.022	0.021	17.289	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	70	HIS	0	-0.032	-0.032	19.662	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.050	-0.027	14.768	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.807	-0.876	14.290	-0.937	-0.937	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.838	-0.886	17.083	-0.367	-0.367	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.956	-0.979	19.909	-0.470	-0.470	0.000	0.000	0.000	0.000
66	A	75	SER	0	-0.101	-0.068	21.613	0.035	0.035	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.008	0.003	24.493	0.033	0.033	0.000	0.000	0.000	0.000
68	A	77	GLY	0	0.015	0.003	24.059	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.903	0.921	18.509	0.503	0.503	0.000	0.000	0.000	0.000
70	A	79	THR	0	0.004	0.002	23.203	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	80	VAL	0	0.038	0.020	26.121	0.012	0.012	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.824	0.928	18.427	0.518	0.518	0.000	0.000	0.000	0.000
73	A	82	LEU	0	0.001	0.004	21.500	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.018	0.016	23.331	0.012	0.012	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.024	0.007	25.050	0.012	0.012	0.000	0.000	0.000	0.000
76	A	85	ALA	0	0.014	-0.005	20.542	0.011	0.011	0.000	0.000	0.000	0.000
77	A	86	LEU	0	-0.034	-0.027	22.573	0.014	0.014	0.000	0.000	0.000	0.000
78	A	87	TRP	0	-0.019	-0.024	24.302	0.021	0.021	0.000	0.000	0.000	0.000
79	A	88	ALA	0	0.022	0.031	24.022	0.014	0.014	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.061	-0.026	21.095	0.006	0.006	0.000	0.000	0.000	0.000
81	A	90	PRO	0	-0.044	-0.036	24.605	0.008	0.008	0.000	0.000	0.000	0.000
82	A	91	GLN	0	0.000	0.001	27.637	0.006	0.006	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.873	-0.895	30.939	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.025	-0.023	34.512	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.799	-0.873	37.402	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	95	PRO	0	-0.022	-0.003	39.714	0.005	0.005	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.875	-0.938	42.886	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.802	-0.892	43.195	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.060	-0.021	47.136	0.001	0.001	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.781	-0.862	48.519	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	100	PRO	0	-0.006	-0.011	50.034	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	101	ALA	0	-0.007	-0.005	49.100	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	102	VAL	0	0.021	0.011	44.660	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.004	0.003	46.665	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.035	-0.022	48.858	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	105	ALA	0	0.019	0.007	44.460	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	106	ARG	1	0.835	0.882	40.609	0.076	0.076	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.028	-0.003	44.845	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.791	-0.872	45.934	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	109	VAL	0	0.005	-0.004	39.786	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	ASP	-1	-0.848	-0.897	41.838	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.858	0.901	43.475	0.050	0.050	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.022	-0.004	40.045	0.000	0.000	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.031	-0.024	37.169	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.868	-0.907	40.569	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	115	LEU	0	-0.064	-0.035	43.504	0.000	0.000	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.068	-0.024	38.093	0.002	0.002	0.000	0.000	0.000	0.000
108	A	117	GLY	0	0.016	0.020	39.241	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	118	TRP	0	-0.075	-0.032	35.208	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	119	GLU	-1	-0.802	-0.915	37.202	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	120	THR	0	-0.002	-0.001	32.412	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.052	-0.035	34.097	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.710	0.803	35.338	0.085	0.085	0.000	0.000	0.000	0.000
114	A	123	GLU	-1	-0.924	-0.959	36.169	-0.136	-0.136	0.000	0.000	0.000	0.000
115	A	124	LEU	0	-0.045	-0.025	31.162	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	125	ALA	0	0.025	0.018	35.246	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	126	PRO	0	-0.077	-0.038	37.785	0.003	0.003	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.036	-0.019	34.381	0.000	0.000	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.003	0.016	32.591	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	129	PRO	0	0.004	0.009	30.585	0.010	0.010	0.000	0.000	0.000	0.000
121	A	130	VAL	0	0.054	0.018	29.509	0.009	0.009	0.000	0.000	0.000	0.000
122	A	131	HIS	0	0.008	0.013	32.797	0.009	0.009	0.000	0.000	0.000	0.000
123	A	132	ARG	1	0.829	0.894	33.492	0.107	0.107	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.034	-0.055	33.902	0.004	0.004	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.017	0.001	36.253	0.008	0.008	0.000	0.000	0.000	0.000
126	A	135	VAL	0	0.007	-0.003	37.871	0.006	0.006	0.000	0.000	0.000	0.000
127	A	136	VAL	0	0.014	0.004	39.098	0.006	0.006	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.025	-0.009	38.698	0.005	0.005	0.000	0.000	0.000	0.000
129	A	138	VAL	0	0.022	0.002	40.802	0.005	0.005	0.000	0.000	0.000	0.000
130	A	139	ALA	0	-0.004	0.002	43.551	0.003	0.003	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.056	-0.031	43.346	0.003	0.003	0.000	0.000	0.000	0.000
132	A	141	LEU	0	-0.012	-0.007	42.671	0.004	0.004	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.862	0.919	46.382	0.046	0.046	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.807	0.890	46.372	0.042	0.042	0.000	0.000	0.000	0.000
135	A	144	LEU	0	-0.080	-0.040	47.772	0.002	0.002	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.917	-0.950	51.133	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.027	-0.006	48.603	0.001	0.001	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.025	-0.005	49.841	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	148	TRP	0	0.012	-0.009	41.412	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.858	-0.932	47.534	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.006	0.000	45.053	0.000	0.000	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.844	-0.937	45.329	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	152	LEU	0	-0.082	-0.024	45.195	0.001	0.001	0.000	0.000	0.000	0.000
144	A	153	MET	0	-0.024	-0.017	41.967	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	ALA	0	0.058	0.032	41.506	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	PRO	0	-0.024	-0.020	40.966	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	156	TYR	0	-0.008	-0.006	38.983	0.001	0.001	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.034	0.028	37.142	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.767	-0.886	35.876	-0.083	-0.083	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.054	-0.013	35.517	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	MET	0	-0.022	-0.020	32.996	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	MET	0	0.014	0.020	31.474	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.865	-0.918	31.000	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.049	-0.010	28.158	0.002	0.002	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.038	0.013	27.086	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	165	ARG	1	0.817	0.894	26.227	0.075	0.075	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.856	0.910	25.823	0.043	0.043	0.000	0.000	0.000	0.000
158	A	167	ASP	-1	-0.900	-0.953	23.333	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.029	-0.021	21.550	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	169	ASP	-1	-0.887	-0.944	21.234	-0.152	-0.152	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.032	-0.011	17.517	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	171	MET	0	-0.046	-0.017	14.909	0.002	0.002	0.000	0.000	0.000	0.000
163	A	172	GLU	-1	-0.786	-0.906	16.551	-0.401	-0.401	0.000	0.000	0.000	0.000
164	A	173	THR	0	-0.090	-0.054	18.020	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	174	HIS	0	-0.047	-0.020	13.946	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.061	-0.038	12.437	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	SER	0	-0.001	-0.018	13.236	-0.096	-0.096	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.943	-0.953	10.456	-0.708	-0.708	0.000	0.000	0.000	0.000
169	A	178	ALA	0	-0.037	-0.015	11.039	-0.195	-0.195	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.742	-0.861	11.994	-0.499	-0.499	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.814	0.886	14.142	0.495	0.495	0.000	0.000	0.000	0.000
172	A	181	VAL	0	-0.002	0.002	17.481	0.062	0.062	0.000	0.000	0.000	0.000
173	A	182	GLU	-1	-0.813	-0.896	11.350	-0.990	-0.990	0.000	0.000	0.000	0.000
174	A	183	MET	0	-0.081	-0.015	15.161	0.084	0.084	0.000	0.000	0.000	0.000
175	A	184	ALA	0	0.049	0.019	16.264	0.060	0.060	0.000	0.000	0.000	0.000
176	A	185	VAL	0	0.008	-0.006	17.788	0.044	0.044	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.016	-0.017	15.408	0.042	0.042	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.004	0.002	17.462	0.049	0.049	0.000	0.000	0.000	0.000
179	A	188	ALA	0	-0.005	0.013	20.500	0.029	0.029	0.000	0.000	0.000	0.000
180	A	189	VAL	0	-0.035	-0.024	19.615	0.024	0.024	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.062	-0.020	16.632	0.031	0.031	0.000	0.000	0.000	0.000
182	A	191	PHE	0	0.092	0.028	19.436	0.030	0.030	0.000	0.000	0.000	0.000
183	A	192	GLN	0	0.000	0.006	23.493	0.025	0.025	0.000	0.000	0.000	0.000
184	A	193	PRO	0	-0.036	-0.027	24.106	0.008	0.008	0.000	0.000	0.000	0.000
185	A	194	VAL	0	0.021	0.013	24.154	0.007	0.007	0.000	0.000	0.000	0.000
186	A	195	LEU	0	0.063	0.037	26.343	0.006	0.006	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.962	0.988	29.138	0.009	0.009	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.050	-0.027	29.816	0.003	0.003	0.000	0.000	0.000	0.000
189	A	198	LEU	0	0.016	0.003	28.745	0.003	0.003	0.000	0.000	0.000	0.000
190	A	199	HIS	0	0.016	0.014	32.505	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.811	0.888	34.726	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	201	LEU	0	0.018	0.013	34.459	0.001	0.001	0.000	0.000	0.000	0.000
193	A	202	ALA	0	0.017	0.012	36.606	0.001	0.001	0.000	0.000	0.000	0.000
194	A	203	GLN	0	0.014	0.003	38.395	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.875	-0.913	39.513	0.022	0.022	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.784	-0.880	40.494	0.019	0.019	0.000	0.000	0.000	0.000
197	A	206	GLU	-1	-0.806	-0.880	42.250	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	207	SER	0	-0.037	-0.044	44.287	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	208	ALA	0	-0.017	-0.007	45.246	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	ARG	1	0.737	0.845	41.683	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	210	ARG	1	0.797	0.887	46.798	0.005	0.005	0.000	0.000	0.000	0.000
202	A	211	TYR	0	-0.052	-0.032	47.969	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	212	GLY	0	0.018	0.042	50.369	0.000	0.000	0.000	0.000	0.000	0.000
204	A	213	ILE	0	-0.051	-0.037	45.382	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.956	-0.968	48.250	0.023	0.023	0.000	0.000	0.000	0.000
206	A	215	LEU	0	-0.049	-0.030	44.531	0.001	0.001	0.000	0.000	0.000	0.000
207	A	216	GLU	-1	-0.979	-0.980	49.011	0.028	0.028	0.000	0.000	0.000	0.000

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