FMO DATABASE

FMODB ID: 3QZQL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2353600.711553
FMO2-HF: Nuclear repulsion	2273447.194594
FMO2-HF: Total energy	-80153.516959
FMO2-MP2: Total energy	-80392.774633

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.
-11.108	-1.515	12.24	-8.081	-13.753	-0.054

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 : -0.028 / q_NPA : -0.013

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	0.051	0.031	3.104	-1.530	0.484	1.870	-1.149	-2.736	0.003
4	A	4	ALA	0	0.025	0.004	5.728	-0.498	-0.500	-0.001	-0.005	0.009	0.000
5	A	5	GLY	0	-0.023	0.006	9.284	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.053	-0.026	12.471	0.015	0.015	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.797	-0.884	15.708	0.124	0.124	0.000	0.000	0.000	0.000
8	A	8	GLH	0	-0.067	-0.084	19.258	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.013	0.028	22.838	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.071	-0.037	25.684	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.992	0.986	27.084	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.104	0.049	28.986	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.080	-0.030	30.930	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.006	-0.013	33.974	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.011	0.006	37.023	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.012	0.004	34.712	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.010	0.012	30.130	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.017	-0.003	25.905	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.010	-0.007	24.089	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.011	0.006	20.101	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.048	-0.015	19.495	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.039	0.023	15.066	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.028	-0.019	12.429	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.031	0.009	7.841	0.057	0.057	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.007	0.014	7.135	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.766	-0.861	3.109	-2.283	-1.011	0.071	-0.636	-0.708	-0.006
27	A	27	GLU	-1	-0.876	-0.963	2.119	-9.961	-7.405	6.665	-3.688	-5.533	-0.029
28	A	28	ASN	0	-0.129	-0.073	3.797	0.677	0.988	0.005	-0.031	-0.285	0.000
29	A	29	SER	0	-0.022	-0.022	6.845	0.252	0.252	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	0.015	6.211	0.207	0.207	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.029	0.007	8.278	0.145	0.145	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.878	0.928	11.418	0.273	0.273	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.032	0.019	11.198	0.044	0.044	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.780	-0.863	13.640	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.871	-0.918	14.778	-0.191	-0.191	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.027	-0.009	16.637	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.789	0.888	18.644	0.102	0.102	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.036	0.020	15.779	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.828	0.905	15.520	0.049	0.049	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.915	-0.935	19.937	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.022	-0.010	21.643	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.752	0.852	23.114	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.835	0.896	25.530	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.003	0.023	24.694	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	0.012	28.690	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.099	0.041	29.862	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.009	0.991	29.617	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.913	0.950	28.655	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.903	0.954	24.614	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.816	-0.886	24.851	0.095	0.095	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.881	0.943	25.491	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.099	0.058	20.323	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.000	0.003	20.880	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.052	-0.037	20.818	0.027	0.027	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.908	-0.961	19.980	0.043	0.043	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.024	-0.024	15.802	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.041	-0.015	15.880	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.034	0.000	16.566	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.040	-0.033	12.785	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.095	-0.028	11.361	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.781	-0.880	7.152	0.914	0.914	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.821	-0.925	10.485	0.792	0.792	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.036	-0.030	12.979	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.013	0.001	15.680	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.027	-0.010	18.657	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.000	-0.007	21.881	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.919	-0.963	24.084	0.140	0.140	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.020	-0.011	25.852	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.022	-0.017	29.467	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.004	0.013	32.106	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.793	-0.879	32.514	0.090	0.090	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.071	-0.038	35.094	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.035	-0.039	38.435	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.003	0.018	39.862	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.089	-0.042	35.345	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.876	0.932	30.860	-0.071	-0.071	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.887	-0.953	34.769	0.053	0.053	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.057	-0.018	34.772	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.041	0.014	29.891	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.026	0.022	30.989	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.002	-0.009	25.953	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.881	-0.956	25.826	0.073	0.073	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.020	-0.015	26.376	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.862	-0.869	22.211	0.143	0.143	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.058	0.034	19.396	0.022	0.022	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.841	-0.892	20.320	0.165	0.165	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.007	-0.035	22.002	0.021	0.021	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.029	0.011	17.215	0.028	0.028	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.033	0.028	17.145	0.042	0.042	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.815	0.902	18.012	-0.137	-0.137	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.038	0.027	18.668	0.024	0.024	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.087	0.043	12.360	0.046	0.046	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.046	-0.031	15.190	0.109	0.109	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.107	-0.067	17.094	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.068	-0.010	12.259	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.898	0.957	14.472	-0.525	-0.525	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.015	-0.016	8.383	0.043	0.043	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.824	0.922	9.917	-0.764	-0.764	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.029	-0.010	6.541	0.467	0.467	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.822	-0.914	2.476	2.311	5.056	2.865	-2.310	-3.301	-0.020
101	A	101	VAL	0	-0.003	-0.006	2.345	-1.890	-1.231	0.766	-0.261	-1.164	-0.002
102	A	102	ILE	0	-0.044	-0.029	5.052	0.421	0.459	-0.001	-0.001	-0.035	0.000
103	A	103	TYR	0	0.009	0.004	6.630	-0.124	-0.124	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.002	-0.032	11.190	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.814	-0.923	14.730	0.079	0.079	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.039	-0.009	18.216	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.020	-0.004	20.238	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.972	-1.001	23.980	0.043	0.043	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.022	0.008	22.254	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.907	-0.977	22.250	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.808	-0.897	18.336	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.904	-0.956	17.010	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.820	0.892	17.795	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.013	-0.009	17.515	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.004	-0.004	13.646	0.022	0.022	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.835	0.922	14.799	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.799	-0.888	16.607	0.073	0.073	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.037	-0.026	14.809	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.042	0.016	13.494	0.033	0.033	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.886	-0.933	14.239	0.081	0.081	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.812	0.900	17.313	-0.145	-0.145	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.020	0.005	12.054	0.019	0.019	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.067	-0.038	15.915	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.021	-0.037	9.599	0.026	0.026	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.969	-0.980	9.105	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.055	0.024	7.213	0.134	0.134	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.939	-0.946	5.521	-0.578	-0.578	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.024	-0.016	7.394	0.200	0.200	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.010	0.010	8.995	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.001	-0.001	11.678	0.067	0.067	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.832	0.889	14.948	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.015	0.033	18.080	0.026	0.026	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.899	0.965	20.749	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.074	0.038	16.058	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.799	-0.885	16.989	0.079	0.079	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.869	-0.917	18.829	0.021	0.021	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.070	-0.024	15.367	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.075	0.018	11.712	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.045	0.018	12.085	0.028	0.028	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.040	0.032	9.689	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.037	0.018	12.256	0.024	0.024	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.031	-0.021	14.908	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.036	-0.038	14.660	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.008	0.011	15.335	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.014	-0.008	17.229	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.100	-0.049	19.383	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.001	-0.001	17.828	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.041	0.037	21.567	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.823	0.880	23.527	-0.094	-0.094	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.030	-0.012	25.091	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.011	0.000	24.688	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.863	0.936	27.448	-0.101	-0.101	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.863	-0.925	29.439	0.074	0.074	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.826	0.896	26.610	-0.125	-0.125	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.038	0.029	31.822	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.017	-0.018	33.685	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.966	-0.982	35.045	0.053	0.053	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.826	0.876	36.069	-0.079	-0.079	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.010	0.011	37.333	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.861	0.942	38.015	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.892	-0.922	39.352	0.065	0.065	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.915	-0.932	42.852	0.064	0.064	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.117	-0.079	43.102	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.007	0.012	45.341	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.843	-0.925	42.173	0.048	0.048	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.078	0.041	39.295	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.043	-0.006	40.939	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.058	-0.069	35.389	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.056	0.033	35.719	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.008	0.009	31.228	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.092	0.050	36.570	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.009	0.001	37.393	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.782	-0.835	38.701	0.041	0.041	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.038	-0.003	40.566	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.832	0.886	39.790	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.014	-0.007	40.201	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.833	0.908	42.952	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.016	0.010	45.229	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.013	0.000	43.853	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.007	-0.010	42.483	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.905	-0.930	46.922	0.032	0.032	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.054	-0.030	50.405	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.020	0.020	48.879	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.034	0.018	50.079	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.780	0.862	52.250	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.904	-0.938	54.370	0.037	0.037	0.000	0.000	0.000	0.000
187	A	187	HIS	1	0.802	0.898	52.023	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.032	-0.002	54.852	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.908	-0.953	50.821	0.051	0.051	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.015	-0.035	46.233	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.036	0.033	44.555	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.057	0.021	44.344	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.040	-0.009	40.284	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.036	-0.018	39.860	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.929	0.972	34.855	-0.093	-0.093	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.890	0.937	41.327	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.020	-0.009	42.428	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.032	-0.004	41.443	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.092	0.048	42.099	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.081	-0.077	42.824	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.010	0.004	42.203	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.068	0.022	44.844	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.088	0.010	46.627	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.035	0.004	48.963	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.026	0.008	52.710	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.055	-0.024	54.777	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.069	0.037	58.387	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.001	0.013	56.776	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.034	-0.028	50.552	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.019	0.035	50.001	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.012	-0.009	44.826	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.028	0.059	43.952	-0.002	-0.002	0.000	0.000	0.000	0.000

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