FMO DATABASE

FMODB ID: K2963

Calculation Name: 6AR7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6AR7

Chain ID: A

ChEMBL ID:

UniProt ID: Q2T081

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2328857.373637
FMO2-HF: Nuclear repulsion	2244952.620126
FMO2-HF: Total energy	-83904.75351
FMO2-MP2: Total energy	-84141.847411

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:33:MET)

Summations of interaction energy for fragment #1(A:33: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.
-0.598	3.031	0.046	-1.862	-1.812	0.002

Interaction energy analysis for fragmet #1(A:33: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 : 0.015

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	35	ASP	-1	-0.739	-0.848	3.305	-3.801	-0.289	0.047	-1.858	-1.701	0.002
4	A	36	PRO	0	0.053	0.009	4.625	-0.114	0.003	-0.001	-0.004	-0.111	0.000
5	A	37	ILE	0	0.037	0.030	6.977	0.135	0.135	0.000	0.000	0.000	0.000
6	A	38	ASP	-1	-0.814	-0.897	8.127	-1.555	-1.555	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.057	-0.030	6.147	0.105	0.105	0.000	0.000	0.000	0.000
8	A	40	ALA	0	0.040	0.023	9.108	0.197	0.197	0.000	0.000	0.000	0.000
9	A	41	MET	0	0.001	0.010	12.083	0.150	0.150	0.000	0.000	0.000	0.000
10	A	42	ARG	1	0.944	0.970	8.167	1.793	1.793	0.000	0.000	0.000	0.000
11	A	43	GLN	0	0.011	0.002	11.764	0.091	0.091	0.000	0.000	0.000	0.000
12	A	44	CYS	0	-0.091	-0.024	15.143	0.091	0.091	0.000	0.000	0.000	0.000
13	A	45	LEU	0	-0.019	-0.009	16.162	0.056	0.056	0.000	0.000	0.000	0.000
14	A	46	ALA	0	0.022	0.023	17.603	0.037	0.037	0.000	0.000	0.000	0.000
15	A	47	ARG	1	0.794	0.878	19.385	0.343	0.343	0.000	0.000	0.000	0.000
16	A	48	ARG	1	1.006	0.995	21.786	0.185	0.185	0.000	0.000	0.000	0.000
17	A	49	ASP	-1	-0.831	-0.888	24.213	-0.241	-0.241	0.000	0.000	0.000	0.000
18	A	50	ARG	1	0.776	0.840	21.350	0.314	0.314	0.000	0.000	0.000	0.000
19	A	51	SER	0	0.033	0.038	24.220	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	52	SER	0	0.012	0.014	25.680	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	53	THR	0	0.074	0.016	26.506	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	54	ALA	0	0.009	0.005	26.675	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	55	GLY	0	0.034	0.026	25.556	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	56	GLN	0	-0.011	-0.038	21.472	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	57	ILE	0	0.016	-0.008	21.711	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	58	GLN	0	-0.030	-0.004	22.897	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	60	MET	0	-0.004	0.001	18.337	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	61	ASP	-1	-0.795	-0.866	19.251	-0.333	-0.333	0.000	0.000	0.000	0.000
29	A	62	GLU	-1	-0.750	-0.846	18.691	-0.331	-0.331	0.000	0.000	0.000	0.000
30	A	63	ALA	0	0.014	0.013	14.811	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	64	ARG	1	0.849	0.912	16.023	0.324	0.324	0.000	0.000	0.000	0.000
32	A	65	GLN	0	-0.027	-0.018	18.374	0.016	0.016	0.000	0.000	0.000	0.000
33	A	66	GLN	0	-0.009	-0.007	13.979	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	67	TRP	0	0.024	-0.005	9.167	0.077	0.077	0.000	0.000	0.000	0.000
35	A	68	GLN	0	-0.048	-0.038	15.461	0.015	0.015	0.000	0.000	0.000	0.000
36	A	69	GLY	0	0.023	0.013	17.454	0.038	0.038	0.000	0.000	0.000	0.000
37	A	70	GLU	-1	-0.821	-0.906	11.846	-0.227	-0.227	0.000	0.000	0.000	0.000
38	A	71	VAL	0	-0.078	-0.023	15.097	0.048	0.048	0.000	0.000	0.000	0.000
39	A	72	ASP	-1	-0.858	-0.922	17.851	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.009	0.002	15.860	0.039	0.039	0.000	0.000	0.000	0.000
41	A	74	ALA	0	0.000	-0.002	14.935	0.053	0.053	0.000	0.000	0.000	0.000
42	A	75	TYR	0	0.012	-0.003	16.846	0.041	0.041	0.000	0.000	0.000	0.000
43	A	76	GLN	0	-0.003	-0.009	20.315	0.042	0.042	0.000	0.000	0.000	0.000
44	A	77	ARG	1	0.874	0.912	12.957	-0.138	-0.138	0.000	0.000	0.000	0.000
45	A	78	LEU	0	-0.008	0.024	18.935	0.024	0.024	0.000	0.000	0.000	0.000
46	A	79	VAL	0	-0.053	-0.034	20.688	0.012	0.012	0.000	0.000	0.000	0.000
47	A	80	LYS	1	0.868	0.930	22.623	0.001	0.001	0.000	0.000	0.000	0.000
48	A	81	THR	0	-0.023	-0.016	19.928	0.013	0.013	0.000	0.000	0.000	0.000
49	A	82	ALA	0	-0.030	0.017	22.858	0.010	0.010	0.000	0.000	0.000	0.000
50	A	83	PRO	0	0.020	0.012	24.048	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	84	ALA	0	0.028	-0.002	27.364	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	85	ASP	-1	-0.919	-0.968	29.049	0.010	0.010	0.000	0.000	0.000	0.000
53	A	86	ALA	0	0.110	0.049	24.724	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	87	ARG	1	0.926	0.994	25.826	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	88	ARG	1	0.923	0.950	26.856	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	89	GLY	0	0.027	0.024	28.092	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	90	TRP	0	0.098	0.016	19.260	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	91	GLN	0	-0.033	-0.016	25.242	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	92	GLU	-1	-0.790	-0.862	27.503	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	93	SER	0	0.003	-0.003	24.415	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	94	GLN	0	0.084	0.040	22.098	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	95	ARG	1	0.867	0.926	25.649	0.059	0.059	0.000	0.000	0.000	0.000
63	A	96	ARG	1	0.859	0.924	28.573	0.088	0.088	0.000	0.000	0.000	0.000
64	A	97	TRP	0	0.025	0.008	21.119	0.000	0.000	0.000	0.000	0.000	0.000
65	A	98	LEU	0	-0.005	-0.008	25.259	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	99	ALA	0	-0.002	0.003	27.635	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	100	TRP	0	0.015	0.000	23.503	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	101	ARG	1	0.900	0.957	23.818	0.274	0.274	0.000	0.000	0.000	0.000
69	A	102	LYS	1	0.747	0.875	27.603	0.129	0.129	0.000	0.000	0.000	0.000
70	A	103	ASP	-1	-0.836	-0.918	30.844	-0.131	-0.131	0.000	0.000	0.000	0.000
71	A	104	GLU	-1	-0.789	-0.872	27.212	-0.223	-0.223	0.000	0.000	0.000	0.000
72	A	105	ALA	0	-0.007	0.000	29.350	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	106	HIS	0	0.038	0.020	30.487	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	107	LEU	0	-0.017	0.015	31.489	0.005	0.005	0.000	0.000	0.000	0.000
75	A	108	VAL	0	-0.007	-0.013	27.861	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	109	ARG	1	0.889	0.938	31.179	0.152	0.152	0.000	0.000	0.000	0.000
77	A	110	ALA	0	0.025	0.021	33.750	0.004	0.004	0.000	0.000	0.000	0.000
78	A	111	VAL	0	-0.032	-0.011	32.315	0.004	0.004	0.000	0.000	0.000	0.000
79	A	112	TYR	0	0.024	-0.010	27.474	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	113	GLU	-1	-0.918	-0.937	33.665	-0.143	-0.143	0.000	0.000	0.000	0.000
81	A	114	THR	0	-0.044	-0.012	36.879	0.007	0.007	0.000	0.000	0.000	0.000
82	A	115	THR	0	-0.080	-0.051	33.609	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	116	GLN	0	0.056	0.014	36.173	0.004	0.004	0.000	0.000	0.000	0.000
84	A	117	GLY	0	0.055	0.031	34.290	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	118	THR	0	-0.001	-0.016	29.650	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	119	MET	0	0.019	0.018	28.422	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	120	TYR	0	0.056	0.017	27.966	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	121	ALA	0	0.004	0.008	28.896	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	122	MET	0	0.001	-0.004	22.351	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	123	ALA	0	-0.006	0.008	24.093	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	124	SER	0	-0.004	0.001	24.798	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	125	ALA	0	-0.010	-0.012	23.377	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	126	ASP	-1	-0.831	-0.920	18.795	-0.603	-0.603	0.000	0.000	0.000	0.000
94	A	127	MET	0	-0.055	-0.025	20.873	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	128	ARG	1	0.826	0.910	23.254	0.313	0.313	0.000	0.000	0.000	0.000
96	A	129	LEU	0	-0.048	-0.023	15.845	0.008	0.008	0.000	0.000	0.000	0.000
97	A	130	GLN	0	0.022	-0.008	15.445	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	131	PRO	0	0.020	0.012	17.357	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	132	VAL	0	-0.051	-0.011	17.828	0.023	0.023	0.000	0.000	0.000	0.000
100	A	133	ARG	1	0.854	0.920	9.541	1.468	1.468	0.000	0.000	0.000	0.000
101	A	134	GLU	-1	-0.902	-0.954	14.088	-0.527	-0.527	0.000	0.000	0.000	0.000
102	A	135	ARG	1	0.811	0.894	15.759	0.245	0.245	0.000	0.000	0.000	0.000
103	A	136	ALA	0	0.015	0.001	13.812	0.051	0.051	0.000	0.000	0.000	0.000
104	A	137	LEU	0	-0.006	-0.007	9.194	0.058	0.058	0.000	0.000	0.000	0.000
105	A	138	ALA	0	0.017	0.020	12.540	0.077	0.077	0.000	0.000	0.000	0.000
106	A	139	LEU	0	-0.051	-0.023	15.584	0.072	0.072	0.000	0.000	0.000	0.000
107	A	140	ARG	1	0.764	0.845	8.099	0.655	0.655	0.000	0.000	0.000	0.000
108	A	141	GLY	0	0.042	0.033	12.729	0.092	0.092	0.000	0.000	0.000	0.000
109	A	142	ALA	0	-0.035	-0.016	13.544	0.076	0.076	0.000	0.000	0.000	0.000
110	A	143	ALA	0	-0.017	-0.017	15.733	0.043	0.043	0.000	0.000	0.000	0.000
111	A	144	ASP	-1	-0.805	-0.887	11.162	0.345	0.345	0.000	0.000	0.000	0.000
112	A	145	ARG	1	0.899	0.962	14.615	0.083	0.083	0.000	0.000	0.000	0.000
113	A	146	TYR	0	-0.032	-0.044	16.948	0.001	0.001	0.000	0.000	0.000	0.000
114	A	147	ALA	0	0.005	0.027	16.657	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	148	GLN	0	-0.059	-0.011	15.015	0.023	0.023	0.000	0.000	0.000	0.000
116	A	149	PRO	0	0.051	0.007	18.856	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	150	GLY	0	-0.010	0.000	21.835	0.007	0.007	0.000	0.000	0.000	0.000
118	A	151	GLY	0	0.033	0.013	20.692	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	152	GLY	0	0.011	0.011	21.747	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	153	LYS	1	0.922	0.944	23.936	-0.132	-0.132	0.000	0.000	0.000	0.000
121	A	154	GLY	0	-0.001	0.003	25.157	0.000	0.000	0.000	0.000	0.000	0.000
122	A	155	ALA	0	-0.013	0.010	24.319	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	156	VAL	0	-0.011	0.009	25.286	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	157	HIS	1	0.820	0.911	25.250	0.070	0.070	0.000	0.000	0.000	0.000
125	A	158	ARG	1	0.922	0.946	29.608	0.029	0.029	0.000	0.000	0.000	0.000
126	A	159	VAL	0	0.084	0.047	30.690	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	160	ARG	1	0.951	0.980	30.686	0.048	0.048	0.000	0.000	0.000	0.000
128	A	161	PRO	0	0.060	0.013	32.303	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	162	CYS	0	0.006	0.016	27.673	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	163	MET	0	0.088	0.047	32.112	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	164	ARG	1	0.838	0.916	33.411	0.052	0.052	0.000	0.000	0.000	0.000
132	A	165	ASP	-1	-0.823	-0.910	27.448	-0.118	-0.118	0.000	0.000	0.000	0.000
133	A	166	ALA	0	0.034	0.020	30.767	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	167	ALA	0	0.010	0.009	25.580	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	169	GLU	-1	-0.885	-0.958	28.586	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	170	HIS	0	-0.017	-0.009	28.286	0.008	0.008	0.000	0.000	0.000	0.000
137	A	171	ALA	0	0.012	0.008	26.467	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	172	LEU	0	0.005	-0.010	28.362	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	173	PHE	0	-0.007	-0.001	31.180	0.003	0.003	0.000	0.000	0.000	0.000
140	A	174	ASP	-1	-0.783	-0.885	29.582	-0.177	-0.177	0.000	0.000	0.000	0.000
141	A	175	MET	0	-0.059	-0.007	29.259	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	176	ASN	0	0.026	-0.005	30.964	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	177	ARG	1	0.875	0.941	31.756	0.168	0.168	0.000	0.000	0.000	0.000
144	A	178	TYR	0	-0.023	-0.033	30.497	0.002	0.002	0.000	0.000	0.000	0.000
145	A	179	TYR	0	0.002	0.008	33.517	0.002	0.002	0.000	0.000	0.000	0.000
146	A	180	GLU	-1	-0.786	-0.884	34.766	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	181	LYS	1	0.849	0.940	33.425	0.180	0.180	0.000	0.000	0.000	0.000
148	A	182	LEU	0	-0.015	-0.020	32.834	0.001	0.001	0.000	0.000	0.000	0.000
149	A	183	ARG	1	0.870	0.912	36.407	0.115	0.115	0.000	0.000	0.000	0.000
150	A	184	ALA	0	-0.032	-0.015	39.174	0.005	0.005	0.000	0.000	0.000	0.000
151	A	185	ARG	1	0.894	0.936	36.486	0.154	0.154	0.000	0.000	0.000	0.000
152	A	186	MET	0	-0.027	0.000	37.195	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	187	PRO	0	0.062	0.033	40.258	0.006	0.006	0.000	0.000	0.000	0.000
154	A	188	ALA	0	-0.014	-0.019	42.719	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	189	ASP	-1	-0.886	-0.931	44.103	-0.100	-0.100	0.000	0.000	0.000	0.000
156	A	190	SER	0	0.043	0.017	39.125	0.000	0.000	0.000	0.000	0.000	0.000
157	A	191	ARG	1	0.917	0.983	39.587	0.103	0.103	0.000	0.000	0.000	0.000
158	A	192	GLN	0	0.041	0.009	39.988	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	193	THR	0	-0.036	-0.030	36.623	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	194	LEU	0	0.024	0.024	34.164	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	195	VAL	0	-0.046	-0.027	35.601	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	196	ALA	0	-0.032	-0.016	37.027	0.000	0.000	0.000	0.000	0.000	0.000
163	A	197	ALA	0	0.060	0.030	31.863	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	198	GLN	0	0.020	0.012	30.909	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	199	ARG	1	0.966	0.993	32.881	0.106	0.106	0.000	0.000	0.000	0.000
166	A	200	GLU	-1	-0.844	-0.925	31.957	-0.127	-0.127	0.000	0.000	0.000	0.000
167	A	201	TRP	0	0.041	0.011	25.211	0.008	0.008	0.000	0.000	0.000	0.000
168	A	202	ALA	0	0.004	0.004	29.147	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	203	ALA	0	0.030	0.019	31.186	0.005	0.005	0.000	0.000	0.000	0.000
170	A	204	PHE	0	-0.033	-0.031	22.362	0.005	0.005	0.000	0.000	0.000	0.000
171	A	205	SER	0	-0.003	-0.007	26.593	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	206	ASP	-1	-0.927	-0.973	27.675	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	207	ALA	0	-0.082	-0.042	28.164	0.010	0.010	0.000	0.000	0.000	0.000
174	A	208	MET	0	0.022	0.019	20.789	0.014	0.014	0.000	0.000	0.000	0.000
175	A	209	THR	0	-0.013	0.010	25.206	0.005	0.005	0.000	0.000	0.000	0.000
176	A	210	PRO	0	-0.056	-0.039	26.674	0.006	0.006	0.000	0.000	0.000	0.000
177	A	211	LEU	0	-0.028	-0.010	23.649	0.017	0.017	0.000	0.000	0.000	0.000
178	A	212	VAL	0	-0.026	0.008	20.480	0.007	0.007	0.000	0.000	0.000	0.000
179	A	213	SER	0	-0.049	-0.044	19.421	0.013	0.013	0.000	0.000	0.000	0.000
180	A	214	GLU	-1	-0.808	-0.905	22.080	-0.118	-0.118	0.000	0.000	0.000	0.000
181	A	215	GLY	0	0.027	0.014	20.462	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	216	GLU	-1	-0.745	-0.854	17.339	-0.202	-0.202	0.000	0.000	0.000	0.000
183	A	217	ARG	1	0.782	0.878	19.948	0.096	0.096	0.000	0.000	0.000	0.000
184	A	218	VAL	0	0.003	-0.004	22.817	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	219	ASP	-1	-0.883	-0.937	17.857	-0.370	-0.370	0.000	0.000	0.000	0.000
186	A	220	LEU	0	-0.063	-0.030	20.710	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	221	ILE	0	-0.015	-0.010	22.311	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	222	GLY	0	0.033	0.016	22.912	0.002	0.002	0.000	0.000	0.000	0.000
189	A	223	ALA	0	0.033	0.018	20.195	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	224	ARG	1	0.769	0.854	22.045	0.219	0.219	0.000	0.000	0.000	0.000
191	A	225	VAL	0	-0.018	-0.016	25.585	0.010	0.010	0.000	0.000	0.000	0.000
192	A	226	ALA	0	0.003	0.005	22.921	0.010	0.010	0.000	0.000	0.000	0.000
193	A	227	THR	0	-0.045	-0.019	24.167	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	228	LEU	0	0.018	0.009	26.102	0.012	0.012	0.000	0.000	0.000	0.000
195	A	229	LYS	1	0.869	0.925	27.168	0.257	0.257	0.000	0.000	0.000	0.000
196	A	230	ARG	1	0.991	1.007	22.758	0.364	0.364	0.000	0.000	0.000	0.000
197	A	231	PHE	0	0.026	0.008	28.511	0.010	0.010	0.000	0.000	0.000	0.000
198	A	232	SER	0	-0.044	-0.017	31.284	0.015	0.015	0.000	0.000	0.000	0.000
199	A	233	GLU	-1	-0.909	-0.950	29.763	-0.213	-0.213	0.000	0.000	0.000	0.000
200	A	234	THR	0	-0.071	-0.030	30.653	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	235	VAL	0	-0.034	-0.010	33.184	0.006	0.006	0.000	0.000	0.000	0.000
202	A	236	ASN	0	-0.025	-0.007	36.152	0.007	0.007	0.000	0.000	0.000	0.000
203	A	237	ASN	0	-0.015	-0.006	39.422	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:MET)