FMO DATABASE

FMODB ID: 4JQMN

Calculation Name: 2H56-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H56

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KC25

Base Structure: X-ray

Registration Date: 2023-09-22

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2506927.366926
FMO2-HF: Nuclear repulsion	2421709.371605
FMO2-HF: Total energy	-85217.995322
FMO2-MP2: Total energy	-85468.428707

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:0:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-14.765	-9.496	7.437	-5.574	-7.131	-0.031

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.030

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	2	ARG	1	0.838	0.928	3.668	-0.280	3.213	0.134	-1.512	-2.115	0.003
4	A	3	TYR	0	0.031	0.001	4.954	0.410	0.601	-0.001	-0.019	-0.171	0.000
5	A	4	PHE	0	-0.032	-0.020	7.933	-0.575	-0.575	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.056	0.018	10.935	0.142	0.142	0.000	0.000	0.000	0.000
7	A	6	THR	0	-0.007	-0.025	13.778	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.885	-0.924	15.990	-0.698	-0.698	0.000	0.000	0.000	0.000
9	A	8	SER	0	0.008	0.003	12.070	-0.127	-0.127	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.008	0.005	12.580	0.108	0.108	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.761	-0.859	10.817	-1.713	-1.713	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.009	0.007	14.183	0.098	0.098	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.834	0.896	16.716	0.625	0.625	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.031	-0.020	18.172	0.070	0.070	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.044	-0.009	17.355	0.068	0.068	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.001	0.001	20.643	0.055	0.055	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.027	0.002	23.007	0.044	0.044	0.000	0.000	0.000	0.000
18	A	17	GLN	0	-0.051	-0.029	24.917	0.031	0.031	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.775	-0.862	25.132	-0.318	-0.318	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.040	0.009	26.218	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.826	0.893	28.490	0.213	0.213	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.005	0.004	21.085	0.008	0.008	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.018	-0.013	23.662	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.028	-0.028	24.829	0.000	0.000	0.000	0.000	0.000	0.000
25	A	24	PHE	0	0.002	0.013	21.848	0.013	0.013	0.000	0.000	0.000	0.000
26	A	25	ILE	0	0.012	0.001	18.925	0.008	0.008	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.839	-0.917	21.081	-0.439	-0.439	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.059	-0.014	23.005	0.023	0.023	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.022	-0.002	20.946	0.019	0.019	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.042	0.036	18.620	0.019	0.019	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.916	-0.950	11.918	-0.499	-0.499	0.000	0.000	0.000	0.000
32	A	31	VAL	0	-0.032	-0.005	12.967	0.108	0.108	0.000	0.000	0.000	0.000
33	A	32	GLN	0	-0.031	-0.058	8.817	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	33	LEU	0	0.001	0.006	7.367	0.089	0.089	0.000	0.000	0.000	0.000
35	A	34	PRO	0	-0.023	-0.018	5.302	-0.223	-0.223	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.003	-0.006	2.452	-0.754	0.798	0.460	-0.646	-1.365	-0.002
37	A	36	LYS	1	0.878	0.935	1.949	-6.933	-8.020	6.535	-2.944	-2.503	-0.035
38	A	37	PRO	0	0.044	0.021	2.701	-1.330	-0.255	0.310	-0.440	-0.945	0.003
39	A	38	ASN	0	0.006	0.014	4.467	-0.525	-0.480	-0.001	-0.013	-0.032	0.000
40	A	39	PRO	0	0.090	0.057	8.224	-0.163	-0.163	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.055	0.022	10.304	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	41	GLN	0	0.010	-0.006	9.204	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	42	SER	0	0.000	-0.017	8.316	-0.147	-0.147	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.008	0.023	10.577	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.009	-0.006	14.225	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.062	-0.041	11.956	0.009	0.009	0.000	0.000	0.000	0.000
47	A	46	SER	0	0.019	-0.017	12.803	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.046	-0.010	14.971	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.040	-0.027	17.165	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.825	-0.904	13.098	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.047	-0.006	17.841	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	GLN	0	-0.047	-0.032	20.783	0.034	0.034	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.010	0.015	21.208	0.014	0.014	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.034	0.020	20.980	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	ILE	0	0.107	0.036	13.673	0.016	0.016	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.974	0.990	17.571	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.004	-0.003	19.913	0.025	0.025	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.032	0.022	17.559	0.014	0.014	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.013	0.013	15.537	0.028	0.028	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.009	-0.012	17.167	0.035	0.035	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.054	-0.020	20.585	0.007	0.007	0.000	0.000	0.000	0.000
62	A	61	TYR	0	-0.017	-0.035	13.149	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.039	0.019	17.348	0.037	0.037	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.862	0.922	18.195	-0.215	-0.215	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.017	-0.011	18.726	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.784	-0.866	14.032	0.797	0.797	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.035	-0.025	18.153	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.064	-0.027	21.428	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.054	-0.019	18.268	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.039	-0.006	20.996	0.019	0.019	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.033	-0.025	17.678	0.028	0.028	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.032	0.030	12.473	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.043	-0.013	14.274	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.941	-0.983	11.971	1.344	1.344	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.888	0.919	13.886	-0.399	-0.399	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.028	0.015	16.960	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.773	-0.860	19.609	0.347	0.347	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.010	-0.011	17.316	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.057	0.012	19.265	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.047	0.008	22.744	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.841	0.906	22.880	-0.342	-0.342	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.011	0.034	23.636	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.024	0.016	26.702	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.774	-0.898	28.074	0.124	0.124	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.820	-0.882	29.088	0.115	0.115	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.027	0.019	27.922	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.047	0.020	22.945	0.008	0.008	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.832	0.892	26.172	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.079	-0.043	28.873	0.005	0.005	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.009	0.026	23.715	0.006	0.006	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.022	0.008	24.646	0.010	0.010	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.026	-0.002	22.407	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	92	SER	0	0.025	0.002	24.990	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	93	LYS	1	1.025	0.990	26.734	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.969	0.990	27.376	0.000	0.000	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.857	0.928	21.411	-0.062	-0.062	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.003	0.008	23.135	0.005	0.005	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.873	-0.919	24.871	0.017	0.017	0.000	0.000	0.000	0.000
99	A	98	TYR	0	0.009	0.001	22.328	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	99	ILE	0	0.038	0.027	19.310	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.793	0.854	21.426	-0.141	-0.141	0.000	0.000	0.000	0.000
102	A	101	HIS	0	-0.002	0.014	23.839	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.035	0.018	17.100	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	103	CYS	0	-0.068	-0.035	20.261	0.015	0.015	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.831	-0.894	21.594	0.005	0.005	0.000	0.000	0.000	0.000
106	A	105	HIS	0	0.008	0.003	21.459	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.003	0.007	17.292	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.900	-0.967	20.275	0.201	0.201	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.065	-0.039	22.896	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.000	-0.002	22.401	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.755	0.857	22.915	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.011	-0.004	17.340	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.767	-0.857	17.419	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.019	-0.024	12.953	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.055	-0.046	14.128	-0.086	-0.086	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.868	-0.916	15.276	-0.298	-0.298	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.013	-0.007	15.157	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.848	-0.912	10.556	-1.182	-1.182	0.000	0.000	0.000	0.000
119	A	118	GLY	0	-0.012	-0.018	13.636	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.061	-0.008	16.638	0.026	0.026	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.841	-0.935	17.852	-0.564	-0.564	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.014	0.013	18.342	0.029	0.029	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.089	-0.059	19.277	0.022	0.022	0.000	0.000	0.000	0.000
124	A	123	THR	0	0.014	-0.005	22.187	0.017	0.017	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.016	0.002	15.541	0.037	0.037	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.014	-0.003	18.977	0.035	0.035	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.859	-0.892	20.619	-0.225	-0.225	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.798	0.877	20.648	0.217	0.217	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.032	-0.008	15.710	0.037	0.037	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.064	-0.060	19.735	0.036	0.036	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.014	0.015	22.857	0.023	0.023	0.000	0.000	0.000	0.000
132	A	131	ILE	0	-0.041	0.004	19.103	0.032	0.032	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.843	0.889	23.128	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.014	-0.014	22.940	0.016	0.016	0.000	0.000	0.000	0.000
135	A	134	ILE	0	-0.034	-0.007	17.786	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	135	GLY	0	0.045	0.024	21.082	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	GLN	0	-0.018	-0.033	20.771	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	TRP	0	-0.021	-0.018	18.018	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.006	-0.003	17.134	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.043	0.025	16.043	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.768	-0.856	15.762	-0.419	-0.419	0.000	0.000	0.000	0.000
142	A	141	MET	0	0.004	-0.001	14.235	-0.111	-0.111	0.000	0.000	0.000	0.000
143	A	142	PHE	0	-0.029	-0.009	11.730	-0.125	-0.125	0.000	0.000	0.000	0.000
144	A	143	MET	0	0.007	0.000	10.892	-0.099	-0.099	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.044	-0.003	10.703	-0.157	-0.157	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.015	-0.018	8.042	-0.236	-0.236	0.000	0.000	0.000	0.000
147	A	146	SER	0	-0.100	-0.040	6.557	-0.143	-0.143	0.000	0.000	0.000	0.000
148	A	147	LEU	0	0.009	-0.004	6.643	-0.138	-0.138	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.020	0.033	6.714	-0.279	-0.279	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.732	0.833	7.549	0.786	0.786	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.003	-0.012	9.347	0.047	0.047	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.772	-0.843	12.829	-0.811	-0.811	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.021	-0.011	14.355	0.095	0.095	0.000	0.000	0.000	0.000
154	A	153	LEU	0	0.036	0.006	17.183	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.017	-0.020	18.790	0.055	0.055	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.010	-0.018	20.723	0.034	0.034	0.000	0.000	0.000	0.000
157	A	156	GLY	0	-0.037	-0.028	23.512	0.029	0.029	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.743	-0.853	19.948	-0.260	-0.260	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.014	-0.008	22.654	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.022	0.021	22.063	0.014	0.014	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.013	0.011	18.971	0.003	0.003	0.000	0.000	0.000	0.000
162	A	161	GLN	0	-0.072	-0.030	22.876	0.023	0.023	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.795	0.893	25.798	0.142	0.142	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.076	0.041	24.492	0.010	0.010	0.000	0.000	0.000	0.000
165	A	164	ALA	0	0.001	-0.007	25.543	0.003	0.003	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.828	0.903	27.491	0.151	0.151	0.000	0.000	0.000	0.000
167	A	166	TRP	0	-0.010	0.014	27.172	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	167	LEU	0	0.022	0.028	24.706	0.007	0.007	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.125	-0.096	25.561	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	GLY	0	-0.018	0.012	31.165	0.007	0.007	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.020	-0.019	33.864	0.007	0.007	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.129	0.071	32.726	0.010	0.010	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.941	-0.960	33.794	-0.102	-0.102	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.046	0.015	34.351	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.836	-0.912	33.099	-0.164	-0.164	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.101	0.038	29.983	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.968	1.002	28.301	0.174	0.174	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.870	0.915	29.467	0.141	0.141	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.020	0.005	30.278	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.054	0.042	23.057	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.022	-0.013	26.676	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	181	TYR	0	-0.091	-0.047	28.411	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	182	HIS	1	0.880	0.919	27.044	0.266	0.266	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.069	0.042	23.699	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.894	0.942	23.557	0.240	0.240	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.008	0.011	25.536	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	186	TRP	0	-0.047	-0.028	20.268	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.027	0.048	19.614	-0.064	-0.064	0.000	0.000	0.000	0.000
189	A	188	PRO	0	-0.069	-0.023	17.124	0.026	0.026	0.000	0.000	0.000	0.000
190	A	189	TYR	0	0.040	-0.015	14.271	-0.137	-0.137	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.782	-0.914	16.304	-0.630	-0.630	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.004	-0.011	11.886	0.108	0.108	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.010	0.005	12.493	0.025	0.025	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.027	0.016	14.808	0.070	0.070	0.000	0.000	0.000	0.000
195	A	194	CYS	0	-0.086	-0.051	16.445	0.086	0.086	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.008	0.000	11.539	0.072	0.072	0.000	0.000	0.000	0.000
197	A	196	TYR	0	-0.007	-0.022	15.960	0.058	0.058	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.033	-0.009	19.229	0.065	0.065	0.000	0.000	0.000	0.000
199	A	198	TRP	0	-0.011	-0.043	15.029	0.032	0.032	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.814	0.901	16.771	0.356	0.356	0.000	0.000	0.000	0.000
201	A	200	ALA	0	-0.014	-0.008	20.100	0.037	0.037	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.034	-0.028	22.495	0.029	0.029	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.007	0.027	22.233	0.024	0.024	0.000	0.000	0.000	0.000
204	A	203	THR	0	0.086	0.025	22.575	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	204	PHE	0	0.057	0.031	22.378	0.008	0.008	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.009	0.007	26.563	0.007	0.007	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-1.020	-1.023	25.268	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.908	-0.932	27.628	-0.076	-0.076	0.000	0.000	0.000	0.000
209	A	208	TYR	0	-0.060	-0.048	28.522	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	ARG	1	0.765	0.870	31.813	0.106	0.106	0.000	0.000	0.000	0.000
211	A	210	SER	0	-0.021	-0.052	31.975	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.019	0.022	28.188	0.006	0.006	0.000	0.000	0.000	0.000
213	A	212	GLU	-1	-0.778	-0.866	31.112	-0.165	-0.165	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.891	-0.943	34.388	-0.107	-0.107	0.000	0.000	0.000	0.000
215	A	214	LEU	0	0.018	0.033	27.171	0.006	0.006	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.032	-0.004	30.458	0.002	0.002	0.000	0.000	0.000	0.000
217	A	216	HIS	1	0.743	0.851	33.365	0.125	0.125	0.000	0.000	0.000	0.000
218	A	217	HIS	0	0.015	0.029	32.126	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)