FMO DATABASE

FMODB ID: J3Y39

Calculation Name: 1X1P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X1P

Chain ID: A

ChEMBL ID:

UniProt ID: O74035

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptH
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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2354250.748982
FMO2-HF: Nuclear repulsion	2274099.164314
FMO2-HF: Total energy	-80151.584668
FMO2-MP2: Total energy	-80391.028221

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.
-12.074	-11.032	25.712	-10.287	-16.467	-0.069

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 : -0.040 / q_NPA : -0.021

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	0.059	0.036	2.850	-0.460	-0.017	4.163	-1.380	-3.226	0.003
4	A	4	ALA	0	0.021	-0.001	5.633	-0.706	-0.702	-0.001	-0.012	0.008	0.000
5	A	5	GLY	0	-0.032	-0.007	9.243	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.055	-0.022	12.365	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.800	-0.906	15.657	0.164	0.164	0.000	0.000	0.000	0.000
8	A	8	GLH	0	-0.076	-0.065	19.175	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.022	0.026	22.767	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.066	-0.060	25.572	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.979	0.982	27.157	-0.078	-0.078	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.107	0.053	29.030	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.093	-0.038	30.921	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.023	0.002	33.957	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.003	-0.003	36.957	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.009	-0.014	34.652	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.004	0.003	30.187	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.005	0.007	25.660	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.017	0.002	23.882	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.009	0.003	20.022	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.046	-0.019	19.331	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.041	0.023	14.907	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.040	-0.022	12.382	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.031	0.008	7.951	0.081	0.081	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.002	0.004	6.919	-0.101	-0.101	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.846	-0.916	3.180	-4.157	-2.771	0.056	-0.673	-0.768	-0.006
27	A	27	GLU	-1	-0.858	-0.945	1.990	-8.621	-11.625	15.963	-5.352	-7.607	-0.040
28	A	28	ASN	0	-0.059	-0.026	3.541	0.400	0.680	0.015	0.047	-0.341	0.000
29	A	29	SER	0	-0.035	-0.037	6.543	0.339	0.339	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.002	0.023	6.243	0.264	0.264	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.031	0.007	8.017	0.192	0.192	0.000	0.000	0.000	0.000
32	A	32	LYS	1	1.003	1.005	11.230	0.402	0.402	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.032	0.020	10.789	0.060	0.060	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.798	-0.882	13.482	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.978	-0.983	14.935	-0.259	-0.259	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.046	-0.017	16.461	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.784	0.890	18.464	0.126	0.126	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.033	0.018	15.618	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.840	0.912	15.570	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.921	-0.941	19.867	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.024	-0.009	21.520	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.841	0.910	23.323	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.830	0.901	25.411	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.015	0.027	24.507	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.032	0.031	28.543	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.074	0.037	29.686	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.027	0.988	29.427	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.907	0.947	28.467	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.889	0.946	24.465	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.863	-0.929	24.649	0.062	0.062	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.881	0.940	25.248	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.111	0.055	19.697	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.011	0.009	20.639	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.016	-0.015	20.574	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.933	-0.968	19.804	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.015	-0.019	15.493	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.039	-0.021	15.713	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.036	0.001	16.464	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.052	-0.036	12.599	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.095	-0.031	11.283	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.782	-0.885	7.192	0.145	0.145	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.817	-0.926	10.360	0.603	0.603	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.046	-0.037	12.841	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.005	0.009	15.680	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.022	-0.010	18.657	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.005	-0.006	21.881	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.927	-0.967	24.016	0.116	0.116	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.032	-0.014	25.529	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.040	-0.024	29.332	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.017	-0.003	32.029	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.837	-0.915	32.352	0.095	0.095	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.082	-0.045	35.083	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.014	-0.038	38.457	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.020	0.026	39.947	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.038	-0.006	35.650	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.848	0.947	30.970	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.890	-0.960	34.894	0.058	0.058	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.059	-0.016	34.922	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.058	0.024	29.936	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.007	-0.004	31.141	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.006	-0.003	25.993	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.880	-0.958	25.979	0.091	0.091	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.042	-0.015	26.449	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.893	-0.912	22.495	0.161	0.161	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.081	0.045	19.607	0.019	0.019	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.903	-0.945	20.384	0.161	0.161	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.035	-0.048	21.993	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.032	0.010	17.248	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.038	0.033	17.133	0.032	0.032	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.824	0.915	17.925	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.033	0.019	18.470	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.081	0.041	12.203	0.030	0.030	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.065	-0.029	14.983	0.074	0.074	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.105	-0.061	16.922	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.064	-0.011	12.263	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.879	0.944	14.246	-0.398	-0.398	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.029	-0.027	8.352	0.049	0.049	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.881	0.957	9.661	-0.636	-0.636	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.029	-0.010	6.593	0.358	0.358	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.816	-0.917	2.228	0.500	1.609	5.138	-2.735	-3.513	-0.024
101	A	101	VAL	0	0.010	0.004	2.546	-1.313	-0.520	0.379	-0.181	-0.991	-0.002
102	A	102	ILE	0	-0.029	-0.023	5.152	0.298	0.329	-0.001	-0.001	-0.029	0.000
103	A	103	TYR	0	-0.001	-0.008	6.558	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.005	-0.038	11.319	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.866	-0.948	14.855	0.139	0.139	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.031	-0.007	18.358	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.027	-0.001	20.451	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.978	-1.002	24.181	0.073	0.073	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.025	0.009	22.443	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.910	-0.982	22.798	0.076	0.076	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.869	-0.944	18.686	0.104	0.104	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.904	-0.955	17.542	0.076	0.076	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.909	0.960	18.183	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.002	-0.005	17.499	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.014	-0.004	14.002	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.935	0.997	15.078	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.921	-0.988	16.935	0.120	0.120	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.057	-0.030	14.484	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.031	0.011	13.656	0.021	0.021	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.963	-0.983	14.432	0.130	0.130	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.876	0.939	17.493	-0.169	-0.169	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.044	-0.005	11.956	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.039	-0.022	15.926	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.032	-0.043	9.619	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.980	-0.979	8.809	0.089	0.089	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.080	0.027	7.317	0.081	0.081	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.960	-0.955	5.957	0.125	0.125	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.017	-0.007	7.714	0.179	0.179	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.003	0.005	9.797	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.002	-0.006	12.014	0.055	0.055	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.916	0.954	15.223	-0.135	-0.135	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.025	0.031	18.365	0.016	0.016	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.908	0.969	20.804	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.075	0.050	15.887	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.829	-0.910	16.733	0.118	0.118	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.890	-0.948	18.586	0.047	0.047	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.087	-0.029	15.085	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.050	0.000	11.126	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.048	0.022	11.918	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.058	0.049	9.664	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.042	0.020	12.184	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.027	-0.004	14.705	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.018	-0.033	14.518	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.012	0.014	15.203	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.024	0.017	17.132	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.066	-0.036	19.350	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.003	-0.003	17.625	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.039	0.019	21.415	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.897	0.943	23.424	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.049	-0.018	24.313	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.047	0.029	24.618	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.903	0.962	27.296	-0.090	-0.090	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.907	-0.980	29.312	0.063	0.063	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.858	0.929	26.854	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.041	0.028	31.673	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.010	-0.008	33.536	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.975	-0.985	34.895	0.040	0.040	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.961	0.967	35.806	-0.062	-0.062	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.001	0.009	37.062	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.896	0.968	38.316	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.986	-0.990	39.368	0.045	0.045	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.979	-0.978	42.690	0.049	0.049	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.064	-0.040	43.050	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.005	0.010	45.172	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.902	-0.960	42.064	0.041	0.041	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.059	0.032	39.325	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.049	-0.037	40.797	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.085	-0.072	35.288	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.047	0.029	35.602	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.002	0.019	30.754	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.080	0.046	36.562	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.007	-0.008	37.503	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.819	-0.881	38.534	0.039	0.039	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.035	0.009	40.427	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.908	0.940	39.347	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.002	0.013	40.047	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.822	0.906	42.838	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.032	0.020	45.130	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.023	-0.006	43.577	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.006	-0.009	42.606	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.913	-0.956	46.852	0.033	0.033	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.059	-0.042	49.877	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.048	0.037	48.558	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.041	0.021	50.226	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.854	0.922	52.187	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-1.000	-0.994	54.365	0.030	0.030	0.000	0.000	0.000	0.000
187	A	187	HIS	1	0.878	0.945	51.783	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.019	0.006	54.824	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.961	-0.982	50.640	0.044	0.044	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.038	-0.035	46.208	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.019	0.023	44.539	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.072	0.023	44.316	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.039	-0.010	40.329	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.029	-0.009	39.782	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.989	1.000	35.885	-0.086	-0.086	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.900	0.953	41.266	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.020	-0.018	42.446	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.029	-0.002	41.501	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.086	0.044	42.154	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.077	-0.079	42.913	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.014	0.010	42.488	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.055	0.015	44.936	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.092	-0.017	46.689	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.005	0.000	49.009	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.034	0.020	52.750	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.053	-0.031	54.785	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.071	0.036	58.414	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.003	0.014	56.818	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.023	-0.022	50.581	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.011	0.025	49.786	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.042	0.017	45.042	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.018	0.055	44.022	-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)