FMO DATABASE

FMODB ID: Z6V4N

Calculation Name: 2DLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DLA

Chain ID: A

ChEMBL ID:

UniProt ID: O57935

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2831159.231119
FMO2-HF: Nuclear repulsion	2740104.085094
FMO2-HF: Total energy	-91055.146025
FMO2-MP2: Total energy	-91322.290825

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.
-21.266	-22.142	13.37	-4.031	-8.462	0.022

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 : 0.037 / q_NPA : 0.045

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	ILE	0	0.037	0.033	2.450	-2.673	-0.591	3.015	-0.625	-4.472	-0.009
4	A	4	MET	0	0.006	0.027	4.316	0.005	0.094	0.000	-0.025	-0.064	0.000
5	A	5	LEU	0	0.024	0.006	5.279	-0.255	-0.255	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.681	-0.813	8.669	0.482	0.482	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.010	0.020	12.058	0.068	0.068	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.031	0.007	14.066	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.040	-0.012	11.923	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.805	-0.896	14.149	0.422	0.422	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.914	0.969	6.699	-1.550	-1.550	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.001	-0.008	12.342	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.803	0.886	13.663	-0.559	-0.559	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.976	-0.997	14.353	0.463	0.463	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.026	-0.009	11.506	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.014	-0.008	15.413	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.954	0.984	18.164	-0.273	-0.273	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.032	-0.009	18.904	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.033	-0.023	17.083	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.016	0.009	22.098	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.106	-0.089	24.496	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.047	0.001	23.460	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.053	0.023	25.042	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.814	-0.861	26.046	0.096	0.096	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.000	-0.002	17.846	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.013	0.008	23.124	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.780	-0.871	25.338	0.025	0.025	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.026	-0.015	21.962	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.001	0.006	20.192	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.014	-0.007	21.910	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.728	0.862	23.549	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.066	-0.023	17.225	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.046	-0.023	17.744	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.015	-0.026	20.360	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.030	-0.009	22.699	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.865	-0.936	23.585	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.867	-0.900	18.425	-0.161	-0.161	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.045	-0.018	19.127	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.010	0.005	20.921	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.802	-0.896	17.895	-0.204	-0.204	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.823	0.887	13.075	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.025	-0.015	18.460	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.819	0.866	21.665	0.065	0.065	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.023	-0.002	17.082	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.051	-0.025	20.229	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	LYN	0	0.015	0.035	23.060	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.018	-0.018	22.341	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.862	-0.927	19.839	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.921	0.950	17.931	0.153	0.153	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.058	-0.004	17.439	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.049	0.019	13.561	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.921	-0.973	12.397	-0.611	-0.611	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.745	0.856	10.758	0.127	0.127	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.010	0.021	10.457	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.047	-0.010	8.058	0.161	0.161	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.963	-0.980	3.763	-2.993	-2.754	0.002	-0.052	-0.189	0.000
57	A	57	GLN	0	0.054	0.001	5.413	0.334	0.334	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.803	-0.908	6.792	0.362	0.362	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.039	-0.037	6.092	0.249	0.249	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.053	0.026	9.822	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.011	0.004	11.754	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.782	-0.836	10.765	0.347	0.347	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.009	0.000	12.875	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.027	0.011	15.182	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.073	0.033	15.013	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.007	-0.002	16.084	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.007	-0.034	16.900	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.029	0.029	20.568	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.014	-0.001	19.983	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.041	-0.018	20.473	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.059	0.023	23.926	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.021	0.005	26.172	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.005	-0.006	25.136	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.045	-0.025	28.627	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.063	-0.051	30.558	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.067	-0.053	31.927	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.010	0.001	30.360	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.067	-0.039	30.978	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.051	0.048	32.344	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.028	0.003	30.667	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.795	-0.881	28.761	0.058	0.058	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.021	0.012	25.761	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.903	-0.936	25.585	0.093	0.093	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.013	-0.008	24.965	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.024	0.022	21.771	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.794	0.888	20.922	-0.147	-0.147	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.878	0.927	20.180	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.024	0.014	19.955	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.012	-0.017	16.467	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.017	0.029	15.365	0.049	0.049	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.006	0.012	15.817	0.053	0.053	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.015	0.013	12.016	0.021	0.021	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.049	-0.051	10.601	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.029	-0.013	10.935	0.179	0.179	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.860	-0.877	12.340	0.134	0.134	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.758	0.863	6.999	-0.265	-0.265	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.014	0.008	7.840	0.281	0.281	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.790	0.878	9.407	-0.103	-0.103	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.838	0.905	7.148	0.043	0.043	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.774	0.884	1.988	-23.329	-27.353	10.334	-3.094	-3.216	0.031
101	A	101	LYS	1	0.885	0.943	5.253	-0.631	-0.631	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.820	-0.905	5.256	1.056	1.056	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.068	-0.059	5.543	1.688	1.777	-0.001	0.000	-0.087	0.000
104	A	104	LYS	1	0.900	0.971	3.110	-1.099	-0.582	0.020	-0.178	-0.359	0.000
105	A	105	PRO	0	0.060	0.027	7.389	0.046	0.046	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.843	-0.935	8.351	0.987	0.987	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.849	-0.935	4.478	6.659	6.791	0.000	-0.057	-0.075	0.000
108	A	108	ILE	0	-0.044	-0.028	9.047	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.070	-0.063	12.261	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.020	-0.009	15.511	-0.091	-0.091	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.800	-0.889	15.400	0.607	0.607	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.017	-0.019	13.817	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.018	11.943	0.099	0.099	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.013	-0.011	10.367	-0.118	-0.118	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.031	-0.017	12.844	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.025	-0.011	12.063	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.939	-0.959	15.255	0.165	0.165	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.009	-0.027	19.106	0.023	0.023	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.043	0.029	22.122	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.021	-0.008	25.880	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.987	-0.981	27.536	0.102	0.102	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.817	-0.884	28.208	0.138	0.138	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.036	0.000	25.137	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.843	0.881	27.668	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.909	0.953	30.947	-0.101	-0.101	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.023	0.025	25.107	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.756	-0.857	27.169	0.095	0.095	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.859	0.930	28.833	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.026	-0.009	30.654	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.023	-0.028	26.190	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.037	0.003	26.508	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.883	0.924	20.555	-0.157	-0.157	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.035	0.016	20.746	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.050	-0.014	20.381	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.806	-0.912	15.020	0.343	0.343	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.009	-0.001	10.718	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.006	0.016	16.039	-0.092	-0.092	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.016	0.014	16.773	0.060	0.060	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.797	0.899	19.240	-0.445	-0.445	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.034	0.001	21.619	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.010	-0.028	24.093	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.793	-0.878	20.555	0.385	0.385	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.064	0.014	23.320	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.045	-0.025	24.435	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.842	-0.896	25.517	0.253	0.253	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.038	-0.018	21.069	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.030	-0.013	25.080	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.025	0.024	27.600	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.903	-0.952	31.093	0.142	0.142	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.800	-0.843	27.153	0.207	0.207	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.809	0.880	31.051	-0.154	-0.154	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.044	0.017	27.791	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.009	0.000	30.101	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.018	0.003	30.218	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.070	-0.033	25.249	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.009	-0.026	24.577	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.022	-0.021	25.435	0.023	0.023	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.021	-0.032	23.514	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.871	-0.916	23.084	0.255	0.255	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.019	0.001	23.762	0.015	0.015	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.826	0.903	16.240	-0.488	-0.488	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.012	0.003	22.697	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.005	-0.005	20.242	0.044	0.044	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.036	-0.024	19.042	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.880	0.929	18.991	-0.181	-0.181	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.893	0.939	12.699	-0.339	-0.339	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.872	-0.937	16.915	0.272	0.272	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.792	-0.900	19.628	0.262	0.262	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.013	0.009	13.117	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.032	0.014	14.959	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.754	0.868	17.282	-0.258	-0.258	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.023	0.003	20.474	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	173	TRP	0	-0.005	-0.019	14.048	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.007	-0.031	18.124	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.857	0.922	19.577	-0.238	-0.238	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.030	0.020	18.787	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.026	-0.007	15.934	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.804	-0.887	19.023	0.170	0.170	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.850	0.913	22.523	-0.278	-0.278	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.019	18.928	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.033	0.020	20.161	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.869	-0.914	22.479	0.150	0.150	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.894	0.951	24.370	-0.257	-0.257	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.022	0.012	23.356	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.013	0.004	24.345	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.059	-0.044	26.788	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.059	-0.037	26.547	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.001	0.009	24.142	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.023	-0.010	28.634	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.945	-0.981	32.101	0.096	0.096	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.020	0.003	28.244	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.846	0.911	32.058	-0.071	-0.071	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.866	-0.919	33.051	0.049	0.049	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.909	-0.956	33.084	0.062	0.062	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.073	-0.011	28.543	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.012	0.002	29.144	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.841	-0.919	31.117	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.041	0.015	23.343	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.011	-0.015	24.994	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.908	0.957	29.094	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.823	0.904	30.671	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.015	25.156	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.015	-0.002	28.123	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.029	0.020	30.249	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.917	-0.963	28.040	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.052	-0.026	25.794	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.046	-0.022	28.658	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.078	0.045	31.539	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.003	-0.001	25.698	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.001	-0.010	29.894	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.935	-0.975	31.458	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.824	-0.874	30.562	-0.046	-0.046	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.841	-0.894	28.828	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.024	-0.032	31.710	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.028	0.013	35.194	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.797	0.868	30.774	0.017	0.017	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.774	0.880	31.625	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.061	-0.034	36.285	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.000	0.010	39.396	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.885	-0.929	34.801	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.063	-0.030	39.029	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.046	-0.014	40.853	-0.001	-0.001	0.000	0.000	0.000	0.000

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