FMO DATABASE

FMODB ID: LJGJ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2355171.135859
FMO2-HF: Nuclear repulsion	2275016.439093
FMO2-HF: Total energy	-80154.696766
FMO2-MP2: Total energy	-80393.782172

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.
-12.146	-2.086	11.133	-7.536	-13.659	-0.062

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 : -0.035 / q_NPA : -0.016

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	0.064	0.034	3.177	-1.063	0.190	2.177	-0.927	-2.504	0.002
4	A	4	ALA	0	0.008	-0.008	5.486	-0.532	-0.518	-0.001	-0.008	-0.005	0.000
5	A	5	GLY	0	-0.021	0.001	9.117	-0.159	-0.159	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.052	-0.024	12.536	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.796	-0.892	15.762	0.081	0.081	0.000	0.000	0.000	0.000
8	A	8	GLH	0	-0.052	-0.079	19.281	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.015	0.008	23.035	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.102	-0.060	26.092	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.995	0.992	26.801	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.071	0.038	28.782	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.074	-0.022	30.923	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.007	-0.015	33.958	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.002	0.003	37.068	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.049	0.024	35.158	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.000	0.009	30.343	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.004	0.000	26.212	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.013	-0.005	24.505	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.019	0.009	20.270	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.033	-0.015	19.669	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.024	0.012	15.076	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.030	-0.015	12.561	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.021	0.013	7.637	0.051	0.051	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.024	-0.018	7.349	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.749	-0.850	2.554	-4.145	-2.274	0.772	-1.131	-1.512	-0.014
27	A	27	GLU	-1	-0.894	-0.954	2.301	-10.332	-6.346	3.693	-2.891	-4.788	-0.030
28	A	28	ASN	0	-0.117	-0.074	4.160	0.965	1.223	0.000	-0.026	-0.232	0.000
29	A	29	SER	0	-0.027	-0.010	6.606	0.275	0.275	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	0.009	7.268	0.170	0.170	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.018	0.004	8.494	0.137	0.137	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.869	0.917	11.653	0.303	0.303	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.019	0.014	11.813	0.047	0.047	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.767	-0.853	14.133	-0.142	-0.142	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.870	-0.913	14.641	-0.227	-0.227	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.006	-0.002	16.952	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.793	0.897	19.004	0.145	0.145	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.038	0.030	16.260	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.818	0.897	16.458	0.146	0.146	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.880	-0.942	20.876	-0.064	-0.064	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.008	-0.022	22.315	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.787	0.868	23.069	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.825	0.910	25.824	0.038	0.038	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.040	0.008	25.655	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.030	0.006	29.577	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.087	0.038	30.375	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.004	0.994	29.833	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.888	0.950	29.064	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.946	0.970	24.893	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.819	-0.899	25.222	0.102	0.102	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.844	0.945	25.749	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.118	0.053	21.118	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.014	0.011	20.799	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.050	-0.039	20.772	0.034	0.034	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.903	-0.967	19.947	0.053	0.053	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.003	-0.007	15.887	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.019	-0.009	15.658	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.034	0.004	16.756	0.035	0.035	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.081	-0.050	12.693	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.047	-0.013	11.192	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.786	-0.884	6.515	1.265	1.265	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.799	-0.902	9.797	1.011	1.011	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.041	-0.030	12.471	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.012	0.003	15.525	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.021	-0.007	18.669	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.003	-0.008	21.864	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.912	-0.959	24.099	0.151	0.151	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.006	-0.001	26.310	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.018	-0.015	29.883	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.002	0.016	32.376	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.768	-0.872	32.777	0.092	0.092	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.057	-0.029	35.258	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.043	-0.034	38.730	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.004	0.028	39.950	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.104	-0.068	35.701	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.799	0.883	30.784	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.851	-0.939	34.782	0.046	0.046	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.050	-0.020	34.536	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.054	0.024	30.033	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.019	0.027	30.828	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.010	-0.003	26.069	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.847	-0.921	25.918	0.070	0.070	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.020	-0.015	26.145	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.858	-0.882	22.258	0.133	0.133	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.059	0.035	19.674	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.775	-0.862	20.203	0.189	0.189	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.016	-0.024	22.086	0.032	0.032	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.021	0.003	17.057	0.032	0.032	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.043	0.031	17.384	0.052	0.052	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.811	0.891	18.446	-0.151	-0.151	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.005	0.017	18.659	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.063	0.025	12.443	0.060	0.060	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.006	-0.003	15.326	0.141	0.141	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.061	-0.030	17.561	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.036	0.000	12.298	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.834	0.917	14.007	-0.680	-0.680	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.018	-0.013	7.853	0.077	0.077	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.768	0.882	9.838	-0.855	-0.855	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.030	-0.004	6.513	0.445	0.445	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.805	-0.899	2.758	2.930	5.346	3.017	-2.183	-3.250	-0.017
101	A	101	VAL	0	-0.006	-0.003	2.170	-2.051	-1.830	1.476	-0.368	-1.330	-0.003
102	A	102	ILE	0	-0.035	-0.017	4.998	0.466	0.507	-0.001	-0.002	-0.038	0.000
103	A	103	TYR	0	0.016	0.014	6.482	-0.240	-0.240	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.020	-0.014	10.888	0.062	0.062	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.786	-0.900	14.579	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.008	-0.008	18.068	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.008	0.004	20.408	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.912	-0.956	24.145	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.061	-0.039	22.440	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.877	-0.957	22.450	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.779	-0.878	18.209	-0.077	-0.077	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.911	-0.950	16.609	-0.118	-0.118	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.781	0.867	17.458	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.005	0.003	17.686	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.009	-0.004	13.759	0.031	0.031	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.810	0.889	14.961	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.801	-0.881	16.587	0.061	0.061	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.037	-0.026	14.669	0.026	0.026	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.046	0.018	13.962	0.044	0.044	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.860	-0.917	14.710	0.090	0.090	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.775	0.883	17.898	-0.162	-0.162	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.006	0.017	12.321	0.027	0.027	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.062	-0.045	16.368	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.041	-0.040	9.993	0.027	0.027	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.916	-0.957	10.392	0.039	0.039	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.024	0.009	7.366	0.246	0.246	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.943	-0.952	5.459	-1.122	-1.122	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.022	-0.018	7.343	0.224	0.224	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.004	0.004	8.931	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.008	-0.006	11.589	0.072	0.072	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.795	0.877	14.881	0.060	0.060	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.046	0.034	18.051	0.029	0.029	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.819	0.909	20.727	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.054	0.037	15.593	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.782	-0.890	16.967	0.028	0.028	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.856	-0.900	19.119	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.063	-0.017	15.588	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.070	0.019	12.025	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.004	-0.005	12.941	0.058	0.058	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.068	0.031	9.644	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.013	0.012	12.581	0.049	0.049	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.017	-0.026	15.126	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.033	-0.018	15.006	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.022	0.017	15.710	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.005	-0.002	17.534	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.090	-0.043	19.703	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.012	0.007	17.778	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.053	0.036	21.645	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.796	0.872	23.418	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.034	-0.023	25.406	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.009	-0.003	24.839	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.841	0.919	27.648	-0.101	-0.101	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.848	-0.906	29.638	0.069	0.069	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.804	0.885	26.099	-0.137	-0.137	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.025	0.024	31.934	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.028	-0.017	33.692	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.910	-0.974	35.409	0.055	0.055	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.820	0.870	35.780	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.004	0.012	37.630	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.825	0.914	38.515	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.894	-0.918	39.564	0.072	0.072	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.911	-0.920	43.282	0.072	0.072	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.074	-0.064	43.233	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.012	0.020	45.603	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.841	-0.918	42.125	0.048	0.048	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.043	0.020	39.250	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.008	0.009	40.918	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.053	-0.062	35.378	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.056	0.033	35.561	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.017	0.012	30.676	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.077	0.041	36.375	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.031	0.013	37.596	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.771	-0.821	38.777	0.036	0.036	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.027	-0.015	40.611	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.816	0.872	40.114	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.019	-0.012	39.961	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.807	0.897	42.832	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.018	0.015	45.183	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.018	0.014	44.078	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.010	0.006	42.534	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.853	-0.909	47.044	0.030	0.030	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.041	-0.027	50.304	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.010	-0.018	49.009	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.002	-0.008	50.164	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.727	0.837	52.342	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.883	-0.914	54.040	0.040	0.040	0.000	0.000	0.000	0.000
187	A	187	HIS	1	0.783	0.883	52.139	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.013	0.018	55.114	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.902	-0.924	50.881	0.056	0.056	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.002	-0.029	46.183	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.028	0.033	44.705	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.051	0.010	44.337	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.033	0.000	40.403	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.040	-0.021	39.864	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.910	0.954	35.296	-0.098	-0.098	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.867	0.938	41.649	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.032	0.000	43.132	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.033	-0.008	41.959	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.068	0.044	41.823	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.058	-0.038	42.978	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.003	0.011	41.822	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.049	0.012	44.375	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.039	0.009	46.627	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.031	-0.012	49.245	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.045	0.021	52.966	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.047	-0.034	54.837	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.052	0.031	57.633	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.004	0.017	56.570	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.023	-0.021	50.643	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.031	0.028	50.343	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.031	-0.013	45.303	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.016	0.007	43.864	-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)