FMO DATABASE

FMODB ID: KGK13

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2498020.296916
FMO2-HF: Nuclear repulsion	2412802.713245
FMO2-HF: Total energy	-85217.583671
FMO2-MP2: Total energy	-85467.908892

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.
-13.04	-7.684	5.8	-4.828	-6.327	-0.029

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 : 0.042 / q_NPA : 0.022

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	0.917	0.969	3.407	0.785	4.240	0.285	-1.589	-2.151	0.003
4	A	3	TYR	0	0.025	-0.001	5.235	0.246	0.425	-0.001	-0.012	-0.165	0.000
5	A	4	PHE	0	-0.031	-0.012	7.980	-0.478	-0.478	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.035	0.001	11.050	0.150	0.150	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.000	-0.008	13.592	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.896	-0.939	15.870	-0.704	-0.704	0.000	0.000	0.000	0.000
9	A	8	SER	0	0.022	0.017	12.308	-0.124	-0.124	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.024	0.011	12.727	0.125	0.125	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.797	-0.904	10.578	-1.760	-1.760	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.006	0.012	14.499	0.099	0.099	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.867	0.925	16.824	0.661	0.661	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.027	-0.020	17.920	0.074	0.074	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.053	-0.008	17.357	0.066	0.066	0.000	0.000	0.000	0.000
16	A	15	VAL	0	-0.023	-0.012	20.451	0.057	0.057	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.023	0.007	22.791	0.046	0.046	0.000	0.000	0.000	0.000
18	A	17	GLN	0	-0.049	-0.031	24.776	0.029	0.029	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.768	-0.871	25.321	-0.327	-0.327	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.033	0.003	26.240	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.818	0.899	28.314	0.221	0.221	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.000	0.002	21.234	0.007	0.007	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.001	-0.003	23.352	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.016	-0.021	24.629	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.018	0.001	21.899	0.011	0.011	0.000	0.000	0.000	0.000
26	A	25	ILE	0	-0.001	-0.005	18.924	0.007	0.007	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.897	-0.951	20.983	-0.412	-0.412	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.049	-0.012	22.937	0.019	0.019	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.049	-0.018	20.532	0.017	0.017	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.054	0.035	18.349	0.018	0.018	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.925	-0.950	11.802	-0.515	-0.515	0.000	0.000	0.000	0.000
32	A	31	VAL	0	-0.027	-0.005	13.059	0.113	0.113	0.000	0.000	0.000	0.000
33	A	32	GLN	0	-0.025	-0.043	9.061	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.007	-0.001	7.765	0.071	0.071	0.000	0.000	0.000	0.000
35	A	34	PRO	0	-0.019	-0.019	5.428	-0.196	-0.196	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.011	-0.002	2.512	-0.665	0.799	0.347	-0.563	-1.248	-0.002
37	A	36	LYS	1	0.918	0.963	2.010	-6.919	-7.372	5.069	-2.449	-2.167	-0.031
38	A	37	PRO	0	0.025	0.018	2.898	-0.956	-0.259	0.101	-0.212	-0.586	0.001
39	A	38	ASN	0	0.008	-0.004	4.919	-0.793	-0.779	-0.001	-0.003	-0.010	0.000
40	A	39	PRO	0	0.088	0.051	8.580	-0.113	-0.113	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.062	0.016	10.754	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.003	-0.010	9.779	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	42	SER	0	0.011	-0.016	8.553	0.025	0.025	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.016	0.042	11.182	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.022	-0.005	14.692	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.058	-0.045	12.630	0.011	0.011	0.000	0.000	0.000	0.000
47	A	46	SER	0	0.001	-0.015	13.504	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.050	-0.024	15.574	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.058	-0.034	17.683	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.828	-0.903	13.863	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.024	0.006	18.712	0.009	0.009	0.000	0.000	0.000	0.000
52	A	51	GLN	0	-0.044	-0.029	21.517	0.033	0.033	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.025	0.003	21.730	0.015	0.015	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.025	0.013	21.290	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	54	ILE	0	0.124	0.047	14.183	0.013	0.013	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.958	0.977	18.044	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.017	-0.015	20.411	0.024	0.024	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.039	0.021	18.280	0.017	0.017	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.006	0.022	16.123	0.029	0.029	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.003	-0.006	17.781	0.036	0.036	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.054	-0.026	21.076	0.015	0.015	0.000	0.000	0.000	0.000
62	A	61	TYR	0	-0.010	-0.033	13.751	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.030	0.020	17.785	0.039	0.039	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.862	0.922	18.693	-0.199	-0.199	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.013	-0.010	19.378	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.794	-0.875	14.231	0.759	0.759	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.042	-0.021	18.647	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.078	-0.028	21.819	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.033	-0.020	18.574	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.035	0.003	21.406	0.015	0.015	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.026	-0.021	17.806	0.032	0.032	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.020	0.020	12.791	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.030	-0.004	14.586	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.952	-0.990	12.420	1.201	1.201	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.882	0.919	14.222	-0.401	-0.401	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.039	0.021	17.189	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.730	-0.835	19.893	0.324	0.324	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.024	-0.019	17.615	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.036	0.009	19.630	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.047	0.007	23.125	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.855	0.895	23.367	-0.317	-0.317	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.008	0.038	24.072	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.035	0.022	27.109	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.760	-0.898	28.607	0.111	0.111	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.869	-0.921	29.905	0.109	0.109	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.007	0.015	28.569	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.059	0.015	23.503	0.006	0.006	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.878	0.932	26.771	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.073	-0.033	29.378	0.006	0.006	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.006	0.019	24.700	0.005	0.005	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.009	0.001	25.614	0.009	0.009	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.030	0.002	22.879	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	92	SER	0	0.009	-0.005	25.419	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	93	LYS	1	1.064	1.002	27.339	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.958	0.981	28.096	0.008	0.008	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.828	0.908	22.131	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.009	0.016	23.953	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.850	-0.898	25.667	0.006	0.006	0.000	0.000	0.000	0.000
99	A	98	TYR	0	-0.005	-0.007	22.939	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	99	ILE	0	0.058	0.034	20.029	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.814	0.878	22.088	-0.128	-0.128	0.000	0.000	0.000	0.000
102	A	101	HIS	0	0.007	0.026	24.586	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.041	0.016	17.770	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	103	CYS	0	-0.085	-0.039	20.937	0.012	0.012	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.801	-0.884	21.993	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	105	HIS	0	0.020	0.017	22.038	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.014	0.000	17.637	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.950	-0.991	20.576	0.164	0.164	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.089	-0.051	23.277	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.009	0.005	22.820	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.759	0.872	23.363	0.010	0.010	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.010	-0.014	17.577	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.781	-0.891	17.801	-0.113	-0.113	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.002	-0.032	13.060	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.039	-0.016	13.891	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.854	-0.901	14.956	-0.319	-0.319	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.044	-0.033	15.606	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.877	-0.932	10.204	-1.240	-1.240	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.011	-0.005	13.443	0.021	0.021	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.068	-0.008	16.261	0.034	0.034	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.825	-0.928	17.750	-0.593	-0.593	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.026	0.002	18.200	0.032	0.032	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.042	-0.028	19.234	0.030	0.030	0.000	0.000	0.000	0.000
124	A	123	THR	0	0.005	0.016	21.702	0.024	0.024	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.015	0.014	15.945	0.043	0.043	0.000	0.000	0.000	0.000
126	A	125	ILE	0	-0.003	-0.011	19.374	0.042	0.042	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.912	-0.942	20.975	-0.228	-0.228	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.789	0.879	20.728	0.242	0.242	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.009	-0.010	16.309	0.036	0.036	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.085	-0.065	20.388	0.036	0.036	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.022	0.008	23.315	0.023	0.023	0.000	0.000	0.000	0.000
132	A	131	ILE	0	-0.072	-0.017	19.895	0.030	0.030	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.886	0.903	23.960	0.002	0.002	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.034	-0.034	23.776	0.011	0.011	0.000	0.000	0.000	0.000
135	A	134	ILE	0	-0.042	-0.016	18.562	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	135	GLY	0	0.064	0.039	21.878	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	GLN	0	-0.001	-0.024	21.364	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	TRP	0	-0.025	-0.017	18.632	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.004	-0.003	17.696	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.027	0.013	16.744	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.784	-0.864	16.385	-0.427	-0.427	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.011	-0.011	14.720	-0.106	-0.106	0.000	0.000	0.000	0.000
143	A	142	PHE	0	-0.031	-0.011	12.152	-0.120	-0.120	0.000	0.000	0.000	0.000
144	A	143	MET	0	0.014	0.004	11.558	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.045	-0.002	11.160	-0.153	-0.153	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.018	-0.016	8.707	-0.233	-0.233	0.000	0.000	0.000	0.000
147	A	146	SER	0	-0.032	-0.020	7.157	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	147	LEU	0	-0.023	-0.004	7.426	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.008	0.031	6.966	-0.195	-0.195	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.737	0.857	7.987	0.747	0.747	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.002	-0.020	9.136	0.065	0.065	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.769	-0.839	12.661	-0.818	-0.818	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.004	0.002	14.935	0.106	0.106	0.000	0.000	0.000	0.000
154	A	153	LEU	0	0.042	0.008	17.460	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.035	-0.034	19.425	0.054	0.054	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.011	-0.014	21.235	0.033	0.033	0.000	0.000	0.000	0.000
157	A	156	GLY	0	-0.037	-0.023	24.149	0.025	0.025	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.705	-0.832	20.356	-0.278	-0.278	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.004	-0.015	22.992	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.011	0.021	21.969	0.015	0.015	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.017	0.004	19.138	0.007	0.007	0.000	0.000	0.000	0.000
162	A	161	GLN	0	-0.092	-0.059	22.967	0.025	0.025	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.835	0.919	25.861	0.151	0.151	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.073	0.041	24.747	0.011	0.011	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.005	-0.002	25.788	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.864	0.908	27.626	0.161	0.161	0.000	0.000	0.000	0.000
167	A	166	TRP	0	-0.028	0.004	27.269	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	167	LEU	0	0.056	0.035	24.979	0.009	0.009	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.131	-0.096	25.901	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	GLY	0	-0.021	0.010	31.575	0.008	0.008	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.019	-0.005	34.289	0.006	0.006	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.107	0.051	32.928	0.010	0.010	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.934	-0.949	34.005	-0.105	-0.105	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.043	0.019	34.838	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.848	-0.922	33.350	-0.172	-0.172	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.102	0.040	29.961	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.997	1.011	28.949	0.181	0.181	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.887	0.923	29.632	0.148	0.148	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.047	-0.010	30.463	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.062	0.039	23.387	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.024	-0.009	26.677	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	181	TYR	0	-0.071	-0.034	28.473	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	182	HIS	1	0.895	0.920	27.552	0.270	0.270	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.071	0.044	24.257	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.882	0.941	23.987	0.248	0.248	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.026	-0.003	25.721	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	186	TRP	0	-0.037	-0.010	20.476	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.008	0.067	20.021	-0.065	-0.065	0.000	0.000	0.000	0.000
189	A	188	PRO	0	-0.040	-0.024	17.341	0.030	0.030	0.000	0.000	0.000	0.000
190	A	189	TYR	0	0.026	-0.027	13.738	-0.137	-0.137	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.776	-0.914	16.570	-0.655	-0.655	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.007	-0.012	12.409	0.099	0.099	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.025	0.010	12.523	0.023	0.023	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.021	0.011	15.028	0.073	0.073	0.000	0.000	0.000	0.000
195	A	194	CYS	0	-0.065	-0.039	16.905	0.087	0.087	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.002	0.012	11.970	0.068	0.068	0.000	0.000	0.000	0.000
197	A	196	TYR	0	-0.010	-0.025	16.228	0.056	0.056	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.043	-0.011	19.436	0.068	0.068	0.000	0.000	0.000	0.000
199	A	198	TRP	0	-0.017	-0.043	15.298	0.038	0.038	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.839	0.921	16.693	0.377	0.377	0.000	0.000	0.000	0.000
201	A	200	ALA	0	-0.015	-0.009	20.439	0.039	0.039	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.037	-0.029	22.662	0.031	0.031	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.023	0.025	22.309	0.026	0.026	0.000	0.000	0.000	0.000
204	A	203	THR	0	0.078	0.026	22.008	0.004	0.004	0.000	0.000	0.000	0.000
205	A	204	PHE	0	-0.001	-0.005	22.325	0.010	0.010	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.013	-0.008	26.607	0.010	0.010	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-1.033	-1.011	25.442	-0.071	-0.071	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.917	-0.936	28.650	-0.078	-0.078	0.000	0.000	0.000	0.000
209	A	208	TYR	0	-0.064	-0.046	28.749	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	ARG	1	0.799	0.894	32.148	0.112	0.112	0.000	0.000	0.000	0.000
211	A	210	SER	0	-0.019	-0.043	32.558	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.014	0.014	28.221	0.004	0.004	0.000	0.000	0.000	0.000
213	A	212	GLU	-1	-0.798	-0.888	31.257	-0.175	-0.175	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.908	-0.952	34.713	-0.113	-0.113	0.000	0.000	0.000	0.000
215	A	214	LEU	0	0.023	0.030	27.349	0.005	0.005	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.042	0.000	29.985	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	HIS	1	0.751	0.860	33.237	0.130	0.130	0.000	0.000	0.000	0.000
218	A	217	HIS	0	0.042	0.037	32.404	0.011	0.011	0.000	0.000	0.000	0.000

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