FMO DATABASE

FMODB ID: R8GK8

Calculation Name: 2IT2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IT2

Chain ID: A

ChEMBL ID:

UniProt ID: O58796

Base Structure: X-ray

Registration Date: 2023-09-23

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2170301.312449
FMO2-HF: Nuclear repulsion	2091488.073466
FMO2-HF: Total energy	-78813.238983
FMO2-MP2: Total energy	-79041.584624

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.
-3.847	-0.759	2.656	-1.575	-4.166	0.007

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 : 0.050 / q_NPA : 0.020

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	LEU	0	0.021	0.006	2.450	-2.883	-0.407	2.656	-1.412	-3.720	0.007
4	A	4	TYR	0	0.080	0.028	5.162	-0.042	0.039	-0.001	-0.005	-0.074	0.000
5	A	5	MET	0	0.010	0.003	8.482	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.929	0.957	5.753	-0.486	-0.486	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.001	0.009	6.799	-0.244	-0.244	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.021	0.023	8.821	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.839	-0.913	4.882	-0.415	-0.339	-0.001	-0.003	-0.071	0.000
10	A	10	ASN	0	0.006	-0.004	8.479	0.053	0.053	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.063	0.030	10.944	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.834	-0.900	13.173	0.073	0.073	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.902	0.944	14.674	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.047	0.023	13.926	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.853	0.926	16.018	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.832	0.904	18.793	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.814	-0.906	17.629	0.055	0.055	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.025	-0.002	19.602	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.003	-0.012	21.419	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.005	0.000	23.982	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.041	-0.025	23.051	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.024	-0.012	25.585	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.898	-0.948	27.353	0.048	0.048	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.079	-0.034	27.866	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.030	0.017	29.042	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.035	-0.036	31.031	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.955	0.995	32.717	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.800	0.892	32.484	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.023	35.825	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.881	-0.934	32.213	0.053	0.053	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.059	-0.029	30.264	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.741	-0.861	31.595	0.069	0.069	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.840	-0.939	33.718	0.053	0.053	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.896	-0.934	35.184	0.058	0.058	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.001	-0.014	28.659	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.008	0.018	31.000	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.005	-0.010	31.669	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.028	0.008	28.179	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.028	0.017	26.012	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.970	0.991	26.970	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.865	0.945	28.409	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.029	0.022	22.770	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.028	-0.045	23.181	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.051	-0.020	24.356	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.015	0.006	22.276	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.825	-0.911	20.100	0.135	0.135	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.067	-0.060	17.505	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.017	-0.033	17.138	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.036	0.022	14.865	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.031	0.037	19.739	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.022	-0.022	17.720	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.026	0.012	21.015	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.039	-0.016	22.878	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.043	-0.022	25.474	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.041	-0.028	29.050	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.027	0.009	32.131	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.906	0.926	30.534	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.041	0.020	35.644	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.077	-0.044	36.800	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.063	0.043	38.972	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.044	-0.016	34.872	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.669	-0.816	39.551	0.038	0.038	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.010	-0.010	35.516	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.035	0.029	36.747	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.004	0.002	33.858	0.001	0.001	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.826	0.909	35.829	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	74	TRP	0	0.000	-0.013	32.192	0.000	0.000	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.048	-0.012	38.584	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.020	0.008	40.815	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	77	LYN	0	-0.020	0.006	34.210	0.005	0.005	0.000	0.000	0.000	0.000
71	A	78	TRP	0	0.011	0.009	38.832	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	79	HIS	0	0.007	0.010	36.103	0.002	0.002	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.801	0.857	37.687	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	81	GLU	-1	-0.854	-0.921	40.740	0.044	0.044	0.000	0.000	0.000	0.000
75	A	82	VAL	0	-0.028	-0.011	42.591	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	83	SER	0	0.003	-0.012	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	LEU	0	0.047	0.007	48.357	0.001	0.001	0.000	0.000	0.000	0.000
78	A	85	TYR	0	0.065	0.015	50.363	0.000	0.000	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.732	-0.798	46.122	0.038	0.038	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.005	-0.002	44.947	0.001	0.001	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.023	0.010	47.160	0.000	0.000	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.834	-0.904	49.569	0.028	0.028	0.000	0.000	0.000	0.000
83	A	90	ALA	0	-0.021	-0.004	44.543	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	ILE	0	0.046	0.012	46.541	0.000	0.000	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.886	0.951	47.729	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.782	0.880	46.419	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	94	HIS	0	-0.086	-0.036	44.838	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.878	0.938	46.164	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	96	SER	0	-0.003	-0.001	44.355	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	97	GLY	0	0.035	0.024	42.207	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	GLN	0	0.051	0.031	39.646	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.001	0.005	41.305	0.002	0.002	0.000	0.000	0.000	0.000
93	A	100	TRP	0	-0.006	-0.019	39.098	0.000	0.000	0.000	0.000	0.000	0.000
94	A	101	PHE	0	0.022	0.017	41.111	0.000	0.000	0.000	0.000	0.000	0.000
95	A	102	LEU	0	-0.067	-0.037	34.737	0.002	0.002	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.050	0.031	36.860	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.770	0.843	31.052	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	105	SER	0	0.051	0.016	29.964	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	106	PRO	0	-0.047	0.005	30.130	0.002	0.002	0.000	0.000	0.000	0.000
100	A	107	ILE	0	-0.053	-0.032	23.925	0.005	0.005	0.000	0.000	0.000	0.000
101	A	108	LEU	0	0.054	0.017	24.208	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	109	HIS	0	-0.038	-0.016	18.931	0.013	0.013	0.000	0.000	0.000	0.000
103	A	110	VAL	0	-0.018	-0.026	19.100	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.014	0.028	15.305	0.017	0.017	0.000	0.000	0.000	0.000
105	A	112	ALA	0	0.009	-0.020	14.093	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.839	0.915	12.702	-0.158	-0.158	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.050	-0.048	11.171	0.019	0.019	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.047	0.011	11.326	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.808	-0.889	13.009	0.142	0.142	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.752	-0.828	15.734	0.161	0.161	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.027	0.026	14.785	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	119	VAL	0	0.011	-0.004	16.302	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.862	0.936	18.739	-0.140	-0.140	0.000	0.000	0.000	0.000
114	A	121	LEU	0	0.006	0.017	19.889	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	122	VAL	0	-0.001	0.000	19.128	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	123	ASN	0	0.026	0.003	22.064	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.003	0.014	24.539	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	125	ALA	0	0.060	0.031	24.984	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	126	VAL	0	0.025	0.014	25.164	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	127	SER	0	-0.090	-0.051	27.764	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	128	CYS	0	-0.024	-0.005	29.972	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	129	GLY	0	0.014	0.005	31.342	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	130	PHE	0	-0.023	-0.002	27.742	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	LYS	1	0.927	0.948	27.308	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	132	TYR	0	-0.013	0.022	25.802	0.003	0.003	0.000	0.000	0.000	0.000
126	A	133	SER	0	0.016	-0.009	23.225	0.009	0.009	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.108	-0.058	19.111	0.015	0.015	0.000	0.000	0.000	0.000
128	A	135	ILE	0	0.032	0.018	13.354	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.887	0.941	15.768	-0.195	-0.195	0.000	0.000	0.000	0.000
130	A	137	SER	0	0.014	-0.004	11.219	0.065	0.065	0.000	0.000	0.000	0.000
131	A	138	ILE	0	-0.015	-0.010	11.497	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	139	SER	0	0.062	0.017	10.739	0.139	0.139	0.000	0.000	0.000	0.000
133	A	140	ASN	0	-0.042	-0.004	10.841	0.082	0.082	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.828	0.886	5.182	-0.163	-0.163	0.000	0.000	0.000	0.000
135	A	142	LYS	1	0.846	0.938	3.720	0.817	1.272	0.002	-0.155	-0.301	0.000
136	A	143	LEU	0	0.029	0.009	8.267	-0.103	-0.103	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.004	0.014	10.929	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	145	VAL	0	0.002	0.013	14.375	0.009	0.009	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.754	-0.845	17.705	0.167	0.167	0.000	0.000	0.000	0.000
140	A	147	ILE	0	0.014	0.006	20.647	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.877	0.919	22.976	-0.141	-0.141	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.036	-0.048	26.908	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	THR	0	-0.017	-0.025	29.976	0.005	0.005	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.768	-0.842	32.222	0.071	0.071	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.791	0.869	30.376	-0.085	-0.085	0.000	0.000	0.000	0.000
146	A	153	MET	0	-0.003	-0.001	34.755	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.719	-0.808	34.899	0.076	0.076	0.000	0.000	0.000	0.000
148	A	155	VAL	0	0.031	0.005	38.164	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.018	0.024	41.910	0.000	0.000	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.029	-0.035	43.417	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.064	0.030	45.615	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	159	GLU	-1	-0.938	-0.977	44.582	0.041	0.041	0.000	0.000	0.000	0.000
153	A	160	ASN	0	-0.066	-0.032	45.839	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	161	GLY	0	-0.005	0.002	47.867	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.937	-0.948	49.931	0.026	0.026	0.000	0.000	0.000	0.000
156	A	163	ILE	0	-0.059	-0.032	49.107	0.002	0.002	0.000	0.000	0.000	0.000
157	A	164	PHE	0	0.025	-0.002	47.412	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	VAL	0	-0.043	-0.006	49.171	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.061	0.026	52.148	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	167	GLU	-1	-0.896	-0.972	53.286	0.029	0.029	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.845	-0.911	53.874	0.028	0.028	0.000	0.000	0.000	0.000
162	A	169	TYR	0	-0.004	-0.009	47.136	0.001	0.001	0.000	0.000	0.000	0.000
163	A	170	LEU	0	0.028	0.006	47.299	0.002	0.002	0.000	0.000	0.000	0.000
164	A	171	ASN	0	0.026	0.011	49.225	0.002	0.002	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.901	0.946	50.328	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	173	ILE	0	-0.020	-0.004	44.626	0.002	0.002	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.009	-0.014	45.445	0.002	0.002	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.930	-0.952	45.953	0.036	0.036	0.000	0.000	0.000	0.000
169	A	176	ILE	0	0.027	0.014	43.396	0.002	0.002	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.014	-0.014	41.782	0.003	0.003	0.000	0.000	0.000	0.000
171	A	178	ASN	0	0.007	-0.019	41.552	0.004	0.004	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.786	-0.868	43.176	0.043	0.043	0.000	0.000	0.000	0.000
173	A	180	GLN	0	-0.115	-0.064	38.524	0.003	0.003	0.000	0.000	0.000	0.000
174	A	181	MET	0	-0.027	-0.002	37.470	0.004	0.004	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.815	0.895	39.074	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	183	ARG	1	0.959	0.983	38.820	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	184	PHE	0	-0.044	-0.024	34.280	0.003	0.003	0.000	0.000	0.000	0.000
178	A	185	LYS	1	0.925	0.954	35.433	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.851	-0.901	37.270	0.056	0.056	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.781	0.886	33.327	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.004	0.000	30.920	0.004	0.004	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.893	0.947	33.350	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	190	ARG	1	0.814	0.896	34.039	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	191	LEU	0	0.019	0.008	27.426	0.001	0.001	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.823	-0.909	30.698	0.064	0.064	0.000	0.000	0.000	0.000
186	A	193	SER	0	-0.063	-0.032	31.995	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.950	0.964	31.295	-0.063	-0.063	0.000	0.000	0.000	0.000
188	A	195	ILE	0	0.006	0.007	25.266	0.003	0.003	0.000	0.000	0.000	0.000
189	A	196	ASN	0	0.016	0.007	27.397	0.005	0.005	0.000	0.000	0.000	0.000
190	A	197	ALA	0	-0.019	-0.002	28.737	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	LEU	0	-0.036	-0.013	22.784	0.003	0.003	0.000	0.000	0.000	0.000
192	A	199	ASN	0	-0.038	-0.019	23.948	0.010	0.010	0.000	0.000	0.000	0.000
193	A	200	ARG	1	0.869	0.935	18.839	-0.145	-0.145	0.000	0.000	0.000	0.000

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