FMO DATABASE

FMODB ID: KGGN3

Calculation Name: 2IN5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IN5

Chain ID: A

ChEMBL ID:

UniProt ID: P75884

Base Structure: X-ray

Registration Date: 2023-09-21

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2273145.194262
FMO2-HF: Nuclear repulsion	2194041.210629
FMO2-HF: Total energy	-79103.983632
FMO2-MP2: Total energy	-79335.131668

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:3:HIS)

Summations of interaction energy for fragment #1(A:3:HIS)

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.
-3.44	-0.135	-0.025	-1.582	-1.698	0.006

Interaction energy analysis for fragmet #1(A:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.006

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	5	GLN	0	-0.004	-0.004	3.808	-3.267	0.038	-0.025	-1.582	-1.698	0.006
4	A	6	GLN	0	0.031	0.018	6.207	-0.496	-0.496	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.032	-0.017	9.803	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	8	MET	0	0.049	-0.003	12.229	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.035	0.020	15.509	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.809	-0.891	12.618	0.162	0.162	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.014	0.014	14.144	0.014	0.014	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.040	-0.034	16.448	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.824	0.921	16.062	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.018	0.004	17.497	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.056	0.027	19.590	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.062	-0.021	21.829	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	17	PHE	0	-0.068	-0.059	22.130	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.925	-0.938	20.447	0.209	0.209	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.063	-0.021	23.977	0.005	0.005	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.053	-0.013	27.072	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.823	-0.927	29.382	0.068	0.068	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.025	-0.014	27.926	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.113	-0.067	31.972	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.072	-0.013	32.520	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.065	0.029	35.104	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.885	-0.958	36.695	0.025	0.025	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.010	0.006	39.096	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.018	-0.021	33.692	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.009	0.018	33.385	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.038	-0.028	34.188	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.029	0.000	34.588	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.034	-0.003	28.893	0.007	0.007	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.008	0.001	28.047	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.019	0.001	25.571	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.008	-0.022	28.578	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.019	0.009	27.919	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	MET	0	-0.032	-0.015	28.356	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.001	0.005	30.663	0.005	0.005	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.024	0.001	28.277	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.908	0.975	31.953	0.020	0.020	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.023	0.006	29.065	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.006	-0.005	33.326	0.003	0.003	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.903	-0.949	36.407	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.022	-0.004	34.974	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	GLN	0	0.009	-0.009	33.196	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.902	0.956	33.115	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.014	0.013	27.195	0.008	0.008	0.000	0.000	0.000	0.000
46	A	48	PHE	0	0.006	-0.003	28.107	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.002	0.000	25.021	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.019	0.011	22.852	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.036	-0.013	24.053	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.007	0.006	20.359	0.015	0.015	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.010	-0.012	16.685	0.015	0.015	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.002	-0.011	21.395	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.910	-0.943	17.589	-0.281	-0.281	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.029	0.006	21.071	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.878	-0.924	25.438	-0.110	-0.110	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.014	0.011	23.965	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.037	-0.016	24.358	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.861	0.936	19.580	0.225	0.225	0.000	0.000	0.000	0.000
59	A	61	TRP	0	-0.008	-0.017	22.355	0.024	0.024	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.008	0.002	18.089	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.041	0.022	21.768	0.021	0.021	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.073	0.027	21.527	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.967	-0.982	19.806	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.050	-0.024	14.653	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.016	0.033	18.380	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.041	-0.035	18.744	0.009	0.009	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.008	-0.001	21.419	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.024	-0.009	22.608	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	THR	0	0.012	-0.003	25.289	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	HIS	0	0.011	-0.008	28.237	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	ASN	0	0.007	0.004	30.928	0.006	0.006	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.031	0.016	32.884	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.786	0.865	33.191	0.086	0.086	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.031	-0.017	28.467	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.013	-0.021	27.888	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.970	0.982	19.891	0.289	0.289	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.016	0.035	24.406	0.014	0.014	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.042	-0.030	18.395	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.951	0.968	15.073	0.311	0.311	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.052	0.045	21.232	0.024	0.024	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.002	-0.004	24.748	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.048	0.025	26.814	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.035	-0.025	24.045	0.010	0.010	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.038	0.031	26.979	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.060	-0.075	24.244	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.955	-0.980	25.950	-0.231	-0.231	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.013	0.016	28.466	0.016	0.016	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.043	0.034	30.842	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.007	-0.036	33.103	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.045	0.027	30.618	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.005	-0.007	33.856	0.006	0.006	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.025	-0.021	34.960	0.002	0.002	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.770	-0.880	36.173	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.046	0.021	38.154	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.025	-0.002	37.128	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.815	0.917	32.009	0.112	0.112	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.048	-0.029	37.179	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.054	0.014	39.803	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.001	0.011	41.610	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.079	-0.017	43.969	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.041	0.007	41.935	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.943	0.973	45.978	0.053	0.053	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.820	-0.915	48.949	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.036	0.029	50.062	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.095	-0.045	45.362	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.956	0.984	45.763	0.066	0.066	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.018	-0.013	35.241	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.004	-0.007	41.250	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.834	0.950	36.082	0.091	0.091	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.783	-0.846	35.435	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.037	-0.015	32.954	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.017	0.006	28.268	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	TRP	0	-0.018	-0.012	29.464	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.020	-0.007	27.588	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.904	-0.967	29.651	-0.090	-0.090	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.865	-0.920	30.400	-0.092	-0.092	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.101	-0.060	24.943	0.007	0.007	0.000	0.000	0.000	0.000
118	A	120	HIS	0	-0.005	0.012	28.496	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	121	PHE	0	0.001	-0.003	25.783	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.918	0.968	31.404	0.129	0.129	0.000	0.000	0.000	0.000
121	A	123	SER	0	0.063	0.011	33.124	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.080	-0.024	35.332	0.007	0.007	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.025	-0.022	37.729	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.070	-0.037	37.777	0.007	0.007	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.017	0.000	40.971	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.020	-0.016	42.236	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.003	-0.029	44.620	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.050	-0.028	40.680	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.025	0.014	46.778	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.009	-0.009	49.090	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.002	-0.009	49.487	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.000	0.006	51.169	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.031	-0.007	50.217	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.851	-0.933	48.031	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.040	-0.015	48.076	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.001	0.015	42.532	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.005	-0.018	44.922	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.017	-0.015	38.412	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.046	-0.028	38.056	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.118	0.073	39.992	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.898	0.956	41.414	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.004	0.001	44.320	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.039	-0.019	42.364	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.020	0.024	45.358	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	CYS	0	-0.029	-0.039	44.114	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.007	0.000	45.779	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.003	-0.009	45.555	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	TRP	0	-0.003	-0.001	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.057	0.035	44.745	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.742	-0.813	40.483	-0.077	-0.077	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.806	-0.901	44.573	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.025	-0.031	41.024	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.010	0.013	44.362	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.029	-0.004	41.615	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.019	0.000	43.127	0.004	0.004	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.877	0.969	43.032	0.087	0.087	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.047	0.009	42.527	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.923	-0.974	44.782	-0.064	-0.064	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.849	0.931	42.108	0.074	0.074	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.048	0.022	45.660	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	TRP	0	-0.020	0.001	39.329	0.002	0.002	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.007	-0.008	45.029	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.064	-0.023	39.758	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	THR	0	-0.015	-0.024	41.511	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.035	-0.025	37.001	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	TRP	0	0.002	-0.012	41.045	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.025	-0.019	41.023	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.804	-0.870	41.428	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.057	-0.038	43.122	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.003	0.001	44.945	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.026	-0.013	39.930	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.010	0.000	40.760	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	175	GLN	0	0.009	-0.007	34.392	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.030	0.001	36.437	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.866	0.924	36.577	0.013	0.013	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.001	-0.003	37.758	0.007	0.007	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.045	-0.012	35.260	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	180	ARG	1	1.001	1.003	37.684	0.037	0.037	0.000	0.000	0.000	0.000
179	A	181	GLN	0	0.027	-0.008	34.431	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	182	MET	0	-0.043	0.013	36.958	0.003	0.003	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.030	0.000	29.481	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.054	0.015	32.886	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.027	-0.020	35.071	0.006	0.006	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.034	-0.022	38.556	0.003	0.003	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.023	-0.007	36.032	0.006	0.006	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.024	0.002	32.626	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.051	0.032	35.300	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.012	-0.018	32.131	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.910	-0.955	35.058	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.022	-0.023	31.336	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.017	0.017	34.496	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	PHE	0	-0.011	-0.013	31.132	0.003	0.003	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.035	0.023	32.999	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.919	0.978	31.576	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.058	-0.020	34.731	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.014	0.007	35.656	0.004	0.004	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.014	-0.005	36.718	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.030	0.017	39.602	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:HIS)