FMO DATABASE

FMODB ID: R8Z78

Calculation Name: 3DU1-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DU1

Chain ID: X

ChEMBL ID:

UniProt ID: Q8YQS9

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2815535.383292
FMO2-HF: Nuclear repulsion	2725814.309546
FMO2-HF: Total energy	-89721.073746
FMO2-MP2: Total energy	-89984.100234

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(X:0:HIS)

Summations of interaction energy for fragment #1(X: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.
-19.182	-13.391	12.018	-7.856	-9.956	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.017

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	X	2	ASN	0	0.039	0.016	3.826	0.657	2.682	-0.028	-0.982	-1.016	0.003
4	X	3	VAL	0	0.078	0.017	7.088	0.214	0.214	0.000	0.000	0.000	0.000
5	X	4	GLY	0	0.013	0.008	10.467	0.224	0.224	0.000	0.000	0.000	0.000
6	X	5	GLU	-1	-0.833	-0.909	6.652	-3.253	-3.253	0.000	0.000	0.000	0.000
7	X	6	ILE	0	0.036	0.022	7.434	0.262	0.262	0.000	0.000	0.000	0.000
8	X	7	LEU	0	0.031	0.020	9.377	0.239	0.239	0.000	0.000	0.000	0.000
9	X	8	ARG	1	0.838	0.917	10.256	1.856	1.856	0.000	0.000	0.000	0.000
10	X	9	HIS	0	0.000	-0.012	8.569	0.339	0.339	0.000	0.000	0.000	0.000
11	X	10	TYR	0	-0.041	-0.031	12.699	0.099	0.099	0.000	0.000	0.000	0.000
12	X	11	ALA	0	-0.009	-0.001	14.415	0.083	0.083	0.000	0.000	0.000	0.000
13	X	12	ALA	0	-0.047	-0.015	15.656	0.046	0.046	0.000	0.000	0.000	0.000
14	X	13	GLY	0	0.009	0.012	17.419	0.037	0.037	0.000	0.000	0.000	0.000
15	X	14	LYS	1	0.841	0.929	8.903	0.246	0.246	0.000	0.000	0.000	0.000
16	X	15	ARG	1	0.888	0.927	14.089	0.051	0.051	0.000	0.000	0.000	0.000
17	X	16	ASN	0	0.011	0.022	11.579	0.145	0.145	0.000	0.000	0.000	0.000
18	X	17	PHE	0	-0.023	-0.033	7.474	-0.278	-0.278	0.000	0.000	0.000	0.000
19	X	18	GLN	0	0.034	0.007	7.646	0.348	0.348	0.000	0.000	0.000	0.000
20	X	19	HIS	0	-0.034	-0.016	7.714	0.180	0.180	0.000	0.000	0.000	0.000
21	X	20	ILE	0	-0.073	-0.019	2.317	0.583	1.013	1.071	-0.466	-1.035	0.000
22	X	21	ASN	0	0.022	0.010	2.275	-15.021	-13.779	7.983	-3.879	-5.347	0.024
23	X	22	LEU	0	-0.034	-0.036	2.380	-8.402	-6.308	2.992	-2.529	-2.558	-0.037
24	X	23	GLN	0	0.028	-0.006	5.123	-0.724	-0.724	0.000	0.000	0.000	0.000
25	X	24	GLU	-1	-0.948	-0.967	6.996	-0.847	-0.847	0.000	0.000	0.000	0.000
26	X	25	ILE	0	-0.087	-0.025	7.064	-0.450	-0.450	0.000	0.000	0.000	0.000
27	X	26	GLU	-1	-0.797	-0.856	9.560	-0.139	-0.139	0.000	0.000	0.000	0.000
28	X	27	LEU	0	-0.024	-0.037	10.591	-0.137	-0.137	0.000	0.000	0.000	0.000
29	X	28	THR	0	0.006	-0.017	14.648	0.090	0.090	0.000	0.000	0.000	0.000
30	X	29	ASN	0	-0.101	-0.055	18.131	-0.027	-0.027	0.000	0.000	0.000	0.000
31	X	30	ALA	0	-0.013	0.015	16.022	-0.008	-0.008	0.000	0.000	0.000	0.000
32	X	31	SER	0	-0.026	-0.032	17.343	0.078	0.078	0.000	0.000	0.000	0.000
33	X	32	LEU	0	0.021	0.010	11.306	-0.069	-0.069	0.000	0.000	0.000	0.000
34	X	33	THR	0	-0.028	-0.009	15.483	0.059	0.059	0.000	0.000	0.000	0.000
35	X	34	GLY	0	0.039	0.030	18.211	-0.041	-0.041	0.000	0.000	0.000	0.000
36	X	35	ALA	0	-0.059	-0.019	12.908	-0.006	-0.006	0.000	0.000	0.000	0.000
37	X	36	ASP	-1	-0.798	-0.876	13.592	0.771	0.771	0.000	0.000	0.000	0.000
38	X	37	LEU	0	-0.006	-0.014	8.504	-0.027	-0.027	0.000	0.000	0.000	0.000
39	X	38	SER	0	0.020	-0.019	10.999	0.167	0.167	0.000	0.000	0.000	0.000
40	X	39	TYR	0	-0.069	-0.058	10.996	0.110	0.110	0.000	0.000	0.000	0.000
41	X	40	ALA	0	-0.037	0.008	7.112	0.486	0.486	0.000	0.000	0.000	0.000
42	X	41	ASP	-1	-0.810	-0.875	6.521	3.549	3.549	0.000	0.000	0.000	0.000
43	X	42	LEU	0	0.014	-0.006	6.896	0.158	0.158	0.000	0.000	0.000	0.000
44	X	43	ARG	1	0.831	0.894	9.692	-3.119	-3.119	0.000	0.000	0.000	0.000
45	X	44	GLN	0	-0.029	-0.034	10.436	-0.036	-0.036	0.000	0.000	0.000	0.000
46	X	45	THR	0	-0.069	-0.017	9.527	-0.262	-0.262	0.000	0.000	0.000	0.000
47	X	46	ARG	1	0.850	0.900	12.090	0.125	0.125	0.000	0.000	0.000	0.000
48	X	47	LEU	0	0.048	0.029	12.047	-0.115	-0.115	0.000	0.000	0.000	0.000
49	X	48	GLY	0	0.076	0.066	16.183	0.013	0.013	0.000	0.000	0.000	0.000
50	X	49	LYS	1	0.808	0.880	19.924	-0.070	-0.070	0.000	0.000	0.000	0.000
51	X	50	SER	0	-0.027	-0.011	17.498	-0.004	-0.004	0.000	0.000	0.000	0.000
52	X	51	ASN	0	-0.005	0.007	18.957	0.068	0.068	0.000	0.000	0.000	0.000
53	X	52	PHE	0	0.085	0.026	12.262	-0.020	-0.020	0.000	0.000	0.000	0.000
54	X	53	SER	0	-0.003	0.007	17.866	0.051	0.051	0.000	0.000	0.000	0.000
55	X	54	HIS	0	-0.034	-0.038	20.255	-0.012	-0.012	0.000	0.000	0.000	0.000
56	X	55	THR	0	-0.083	-0.028	15.654	0.023	0.023	0.000	0.000	0.000	0.000
57	X	56	CYS	0	-0.061	-0.022	16.189	0.000	0.000	0.000	0.000	0.000	0.000
58	X	57	LEU	0	0.017	-0.003	12.709	0.049	0.049	0.000	0.000	0.000	0.000
59	X	58	ARG	1	0.910	0.954	15.070	-0.543	-0.543	0.000	0.000	0.000	0.000
60	X	59	GLU	-1	-0.838	-0.906	14.940	0.997	0.997	0.000	0.000	0.000	0.000
61	X	60	ALA	0	0.012	0.032	11.632	0.185	0.185	0.000	0.000	0.000	0.000
62	X	61	ASP	-1	-0.801	-0.876	11.563	1.254	1.254	0.000	0.000	0.000	0.000
63	X	62	LEU	0	0.008	-0.004	11.547	0.203	0.203	0.000	0.000	0.000	0.000
64	X	63	SER	0	-0.040	-0.055	13.984	-0.222	-0.222	0.000	0.000	0.000	0.000
65	X	64	GLU	-1	-0.832	-0.893	14.744	0.824	0.824	0.000	0.000	0.000	0.000
66	X	65	ALA	0	-0.013	0.024	14.134	-0.085	-0.085	0.000	0.000	0.000	0.000
67	X	66	ILE	0	-0.015	-0.013	15.721	-0.064	-0.064	0.000	0.000	0.000	0.000
68	X	67	LEU	0	0.002	-0.011	15.669	-0.032	-0.032	0.000	0.000	0.000	0.000
69	X	68	TRP	0	0.053	0.034	19.353	-0.014	-0.014	0.000	0.000	0.000	0.000
70	X	69	GLY	0	-0.009	-0.015	22.768	-0.032	-0.032	0.000	0.000	0.000	0.000
71	X	70	ILE	0	-0.037	0.004	17.172	-0.028	-0.028	0.000	0.000	0.000	0.000
72	X	71	ASP	-1	-0.785	-0.862	21.436	0.127	0.127	0.000	0.000	0.000	0.000
73	X	72	LEU	0	0.068	0.016	17.425	0.008	0.008	0.000	0.000	0.000	0.000
74	X	73	SER	0	0.007	0.006	21.380	0.023	0.023	0.000	0.000	0.000	0.000
75	X	74	GLU	-1	-0.857	-0.924	23.438	0.158	0.158	0.000	0.000	0.000	0.000
76	X	75	ALA	0	-0.023	0.019	19.088	0.012	0.012	0.000	0.000	0.000	0.000
77	X	76	ASP	-1	-0.811	-0.912	19.770	0.487	0.487	0.000	0.000	0.000	0.000
78	X	77	LEU	0	0.019	0.006	16.444	0.070	0.070	0.000	0.000	0.000	0.000
79	X	78	TYR	0	-0.010	-0.005	19.113	0.026	0.026	0.000	0.000	0.000	0.000
80	X	79	ARG	1	0.808	0.874	19.381	-0.613	-0.613	0.000	0.000	0.000	0.000
81	X	80	ALA	0	0.002	0.031	16.430	0.082	0.082	0.000	0.000	0.000	0.000
82	X	81	ILE	0	-0.045	-0.026	15.994	-0.128	-0.128	0.000	0.000	0.000	0.000
83	X	82	LEU	0	0.026	0.002	16.260	0.071	0.071	0.000	0.000	0.000	0.000
84	X	83	ARG	1	0.853	0.912	16.946	-0.865	-0.865	0.000	0.000	0.000	0.000
85	X	84	GLU	-1	-0.856	-0.934	19.221	0.418	0.418	0.000	0.000	0.000	0.000
86	X	85	ALA	0	-0.003	0.022	18.238	-0.022	-0.022	0.000	0.000	0.000	0.000
87	X	86	ASP	-1	-0.825	-0.901	19.740	0.129	0.129	0.000	0.000	0.000	0.000
88	X	87	LEU	0	-0.002	-0.008	20.227	-0.017	-0.017	0.000	0.000	0.000	0.000
89	X	88	THR	0	-0.023	-0.042	23.274	-0.023	-0.023	0.000	0.000	0.000	0.000
90	X	89	GLY	0	-0.042	-0.030	25.964	-0.017	-0.017	0.000	0.000	0.000	0.000
91	X	90	ALA	0	-0.057	-0.009	23.586	-0.017	-0.017	0.000	0.000	0.000	0.000
92	X	91	LYS	1	0.745	0.849	24.889	-0.111	-0.111	0.000	0.000	0.000	0.000
93	X	92	LEU	0	0.048	0.008	22.256	0.012	0.012	0.000	0.000	0.000	0.000
94	X	93	VAL	0	0.012	0.008	25.697	0.009	0.009	0.000	0.000	0.000	0.000
95	X	94	LYS	1	0.865	0.910	27.195	-0.155	-0.155	0.000	0.000	0.000	0.000
96	X	95	THR	0	-0.031	-0.010	22.120	-0.001	-0.001	0.000	0.000	0.000	0.000
97	X	96	ARG	1	0.763	0.873	23.118	-0.386	-0.386	0.000	0.000	0.000	0.000
98	X	97	LEU	0	0.039	-0.003	21.011	0.039	0.039	0.000	0.000	0.000	0.000
99	X	98	GLU	-1	-0.803	-0.876	23.662	0.370	0.370	0.000	0.000	0.000	0.000
100	X	99	GLU	-1	-0.823	-0.907	23.979	0.532	0.532	0.000	0.000	0.000	0.000
101	X	100	ALA	0	-0.011	0.022	21.259	0.046	0.046	0.000	0.000	0.000	0.000
102	X	101	ASN	0	-0.026	-0.017	20.630	-0.095	-0.095	0.000	0.000	0.000	0.000
103	X	102	LEU	0	0.053	0.013	21.064	0.041	0.041	0.000	0.000	0.000	0.000
104	X	103	ILE	0	0.005	0.004	23.522	-0.050	-0.050	0.000	0.000	0.000	0.000
105	X	104	LYS	1	0.807	0.880	23.742	-0.282	-0.282	0.000	0.000	0.000	0.000
106	X	105	ALA	0	0.003	0.033	22.864	-0.013	-0.013	0.000	0.000	0.000	0.000
107	X	106	SER	0	0.008	0.006	24.076	-0.027	-0.027	0.000	0.000	0.000	0.000
108	X	107	LEU	0	-0.005	-0.012	24.751	0.018	0.018	0.000	0.000	0.000	0.000
109	X	108	CYS	0	-0.010	0.004	27.199	-0.012	-0.012	0.000	0.000	0.000	0.000
110	X	109	GLY	0	0.061	0.020	29.738	-0.013	-0.013	0.000	0.000	0.000	0.000
111	X	110	ALA	0	-0.044	0.004	27.484	-0.014	-0.014	0.000	0.000	0.000	0.000
112	X	111	ASN	0	-0.010	-0.005	28.755	0.001	0.001	0.000	0.000	0.000	0.000
113	X	112	LEU	0	0.048	0.011	26.779	0.010	0.010	0.000	0.000	0.000	0.000
114	X	113	ASN	0	-0.041	-0.040	29.852	0.005	0.005	0.000	0.000	0.000	0.000
115	X	114	SER	0	-0.027	-0.028	31.351	0.001	0.001	0.000	0.000	0.000	0.000
116	X	115	ALA	0	-0.025	0.014	27.600	0.009	0.009	0.000	0.000	0.000	0.000
117	X	116	ASN	0	-0.015	-0.009	27.793	-0.006	-0.006	0.000	0.000	0.000	0.000
118	X	117	LEU	0	0.047	0.016	26.313	0.030	0.030	0.000	0.000	0.000	0.000
119	X	118	SER	0	0.043	0.005	28.116	-0.006	-0.006	0.000	0.000	0.000	0.000
120	X	119	ARG	1	0.799	0.872	28.517	-0.349	-0.349	0.000	0.000	0.000	0.000
121	X	120	CYS	0	-0.043	0.017	25.975	0.018	0.018	0.000	0.000	0.000	0.000
122	X	121	LEU	0	-0.006	-0.008	25.271	-0.027	-0.027	0.000	0.000	0.000	0.000
123	X	122	LEU	0	0.044	0.004	25.906	0.026	0.026	0.000	0.000	0.000	0.000
124	X	123	PHE	0	0.015	0.013	28.339	-0.028	-0.028	0.000	0.000	0.000	0.000
125	X	124	GLN	0	-0.035	-0.032	28.560	0.028	0.028	0.000	0.000	0.000	0.000
126	X	125	ALA	0	0.046	0.044	27.818	-0.002	-0.002	0.000	0.000	0.000	0.000
127	X	126	ASP	-1	-0.807	-0.886	28.438	0.134	0.134	0.000	0.000	0.000	0.000
128	X	127	LEU	0	0.033	0.004	29.322	0.007	0.007	0.000	0.000	0.000	0.000
129	X	128	ARG	1	0.850	0.937	31.827	-0.146	-0.146	0.000	0.000	0.000	0.000
130	X	129	PRO	0	-0.027	-0.024	33.068	0.004	0.004	0.000	0.000	0.000	0.000
131	X	130	SER	0	0.023	0.036	31.332	-0.002	-0.002	0.000	0.000	0.000	0.000
132	X	131	SER	0	-0.032	-0.039	32.994	-0.002	-0.002	0.000	0.000	0.000	0.000
133	X	132	ASN	0	-0.046	-0.005	32.638	-0.012	-0.012	0.000	0.000	0.000	0.000
134	X	133	GLN	0	-0.005	-0.024	31.421	-0.016	-0.016	0.000	0.000	0.000	0.000
135	X	134	ARG	1	0.809	0.900	35.010	-0.089	-0.089	0.000	0.000	0.000	0.000
136	X	135	THR	0	0.004	-0.021	31.204	-0.006	-0.006	0.000	0.000	0.000	0.000
137	X	136	ASP	-1	-0.843	-0.895	33.047	0.116	0.116	0.000	0.000	0.000	0.000
138	X	137	LEU	0	0.014	0.004	31.747	0.012	0.012	0.000	0.000	0.000	0.000
139	X	138	GLY	0	0.051	0.040	34.067	0.004	0.004	0.000	0.000	0.000	0.000
140	X	139	TYR	0	-0.044	-0.040	35.275	0.003	0.003	0.000	0.000	0.000	0.000
141	X	140	VAL	0	-0.038	0.006	30.977	0.008	0.008	0.000	0.000	0.000	0.000
142	X	141	LEU	0	-0.014	-0.001	31.846	-0.007	-0.007	0.000	0.000	0.000	0.000
143	X	142	LEU	0	0.027	-0.004	30.683	0.020	0.020	0.000	0.000	0.000	0.000
144	X	143	THR	0	0.012	-0.004	32.859	0.007	0.007	0.000	0.000	0.000	0.000
145	X	144	GLY	0	-0.013	-0.007	33.231	0.021	0.021	0.000	0.000	0.000	0.000
146	X	145	ALA	0	-0.046	-0.004	30.755	0.018	0.018	0.000	0.000	0.000	0.000
147	X	146	ASP	-1	-0.832	-0.888	30.824	0.273	0.273	0.000	0.000	0.000	0.000
148	X	147	LEU	0	0.024	0.012	30.746	0.020	0.020	0.000	0.000	0.000	0.000
149	X	148	SER	0	-0.004	-0.021	32.859	-0.024	-0.024	0.000	0.000	0.000	0.000
150	X	149	TYR	0	-0.059	-0.052	33.353	0.009	0.009	0.000	0.000	0.000	0.000
151	X	150	ALA	0	-0.004	0.031	32.170	-0.004	-0.004	0.000	0.000	0.000	0.000
152	X	151	ASP	-1	-0.812	-0.894	33.150	0.121	0.121	0.000	0.000	0.000	0.000
153	X	152	LEU	0	0.034	0.012	33.905	0.006	0.006	0.000	0.000	0.000	0.000
154	X	153	ARG	1	0.824	0.897	36.207	-0.126	-0.126	0.000	0.000	0.000	0.000
155	X	154	ALA	0	-0.024	-0.017	38.105	0.000	0.000	0.000	0.000	0.000	0.000
156	X	155	ALA	0	-0.010	0.020	35.826	-0.006	-0.006	0.000	0.000	0.000	0.000
157	X	156	SER	0	-0.084	-0.059	37.136	-0.006	-0.006	0.000	0.000	0.000	0.000
158	X	157	LEU	0	0.040	-0.003	35.496	0.011	0.011	0.000	0.000	0.000	0.000
159	X	158	HIS	0	-0.012	-0.011	38.369	0.002	0.002	0.000	0.000	0.000	0.000
160	X	159	HIS	0	-0.036	-0.024	39.463	0.007	0.007	0.000	0.000	0.000	0.000
161	X	160	ALA	0	0.006	0.030	36.732	0.006	0.006	0.000	0.000	0.000	0.000
162	X	161	ASN	0	-0.026	-0.018	36.724	0.004	0.004	0.000	0.000	0.000	0.000
163	X	162	LEU	0	0.023	-0.004	35.971	0.015	0.015	0.000	0.000	0.000	0.000
164	X	163	ASP	-1	-0.721	-0.804	37.542	0.173	0.173	0.000	0.000	0.000	0.000
165	X	164	GLY	0	0.011	-0.005	37.860	0.015	0.015	0.000	0.000	0.000	0.000
166	X	165	ALA	0	-0.069	-0.016	35.376	0.014	0.014	0.000	0.000	0.000	0.000
167	X	166	LYS	1	0.838	0.906	33.786	-0.304	-0.304	0.000	0.000	0.000	0.000
168	X	167	LEU	0	0.022	-0.001	35.479	0.012	0.012	0.000	0.000	0.000	0.000
169	X	168	CYS	0	0.032	0.022	37.760	-0.009	-0.009	0.000	0.000	0.000	0.000
170	X	169	ARG	1	0.876	0.923	37.981	-0.138	-0.138	0.000	0.000	0.000	0.000
171	X	170	ALA	0	-0.008	0.027	36.899	-0.003	-0.003	0.000	0.000	0.000	0.000
172	X	171	ASN	0	-0.026	-0.030	37.603	-0.020	-0.020	0.000	0.000	0.000	0.000
173	X	172	PHE	0	0.065	0.016	37.786	0.002	0.002	0.000	0.000	0.000	0.000
174	X	173	GLY	0	0.055	0.037	40.990	-0.007	-0.007	0.000	0.000	0.000	0.000
175	X	174	ARG	1	0.880	0.921	42.583	-0.070	-0.070	0.000	0.000	0.000	0.000
176	X	175	THR	0	-0.008	-0.007	39.312	0.001	0.001	0.000	0.000	0.000	0.000
177	X	176	ILE	0	0.011	-0.005	42.557	-0.003	-0.003	0.000	0.000	0.000	0.000
178	X	177	GLN	0	-0.015	-0.012	39.760	-0.008	-0.008	0.000	0.000	0.000	0.000
179	X	178	TRP	0	0.012	0.019	38.421	-0.002	-0.002	0.000	0.000	0.000	0.000
180	X	179	GLY	0	0.050	0.021	41.675	0.004	0.004	0.000	0.000	0.000	0.000
181	X	180	ASN	0	-0.041	-0.020	44.925	0.003	0.003	0.000	0.000	0.000	0.000
182	X	181	LEU	0	0.015	0.025	42.642	0.002	0.002	0.000	0.000	0.000	0.000
183	X	182	ALA	0	0.031	0.016	43.443	0.003	0.003	0.000	0.000	0.000	0.000
184	X	183	ALA	0	-0.026	-0.001	39.970	-0.001	-0.001	0.000	0.000	0.000	0.000
185	X	184	ASP	-1	-0.821	-0.898	40.912	0.091	0.091	0.000	0.000	0.000	0.000
186	X	185	LEU	0	0.042	0.025	39.560	0.004	0.004	0.000	0.000	0.000	0.000
187	X	186	SER	0	-0.028	-0.027	42.624	-0.002	-0.002	0.000	0.000	0.000	0.000
188	X	187	GLY	0	-0.024	-0.015	43.906	0.003	0.003	0.000	0.000	0.000	0.000
189	X	188	ALA	0	-0.028	0.006	40.887	0.004	0.004	0.000	0.000	0.000	0.000
190	X	189	SER	0	-0.079	-0.069	41.291	-0.009	-0.009	0.000	0.000	0.000	0.000
191	X	190	LEU	0	0.004	-0.009	40.623	0.010	0.010	0.000	0.000	0.000	0.000
192	X	191	GLN	0	0.001	-0.014	42.186	-0.008	-0.008	0.000	0.000	0.000	0.000
193	X	192	GLY	0	-0.008	-0.007	42.492	0.010	0.010	0.000	0.000	0.000	0.000
194	X	193	ALA	0	-0.041	-0.003	40.314	0.009	0.009	0.000	0.000	0.000	0.000
195	X	194	ASP	-1	-0.808	-0.870	40.005	0.180	0.180	0.000	0.000	0.000	0.000
196	X	195	LEU	0	0.023	-0.006	40.387	0.007	0.007	0.000	0.000	0.000	0.000
197	X	196	SER	0	-0.015	-0.021	42.600	-0.009	-0.009	0.000	0.000	0.000	0.000
198	X	197	TYR	0	-0.047	-0.050	42.766	0.003	0.003	0.000	0.000	0.000	0.000
199	X	198	ALA	0	0.001	0.026	41.753	-0.001	-0.001	0.000	0.000	0.000	0.000
200	X	199	ASN	0	-0.043	-0.029	42.204	-0.013	-0.013	0.000	0.000	0.000	0.000
201	X	200	LEU	0	0.038	0.005	43.037	0.005	0.005	0.000	0.000	0.000	0.000
202	X	201	GLU	-1	-0.834	-0.895	45.574	0.077	0.077	0.000	0.000	0.000	0.000
203	X	202	SER	0	-0.073	-0.056	47.011	-0.003	-0.003	0.000	0.000	0.000	0.000
204	X	203	ALA	0	-0.012	0.009	44.551	-0.002	-0.002	0.000	0.000	0.000	0.000
205	X	204	ILE	0	-0.032	-0.014	45.463	-0.003	-0.003	0.000	0.000	0.000	0.000
206	X	205	LEU	0	0.049	0.015	44.882	0.006	0.006	0.000	0.000	0.000	0.000
207	X	206	ARG	1	0.843	0.907	47.519	-0.074	-0.074	0.000	0.000	0.000	0.000
208	X	207	LYS	1	0.888	0.934	48.333	-0.080	-0.080	0.000	0.000	0.000	0.000
209	X	208	ALA	0	0.038	0.049	45.643	0.002	0.002	0.000	0.000	0.000	0.000
210	X	209	ASN	0	-0.023	-0.021	45.745	-0.007	-0.007	0.000	0.000	0.000	0.000
211	X	210	LEU	0	0.029	0.001	45.315	0.008	0.008	0.000	0.000	0.000	0.000
212	X	211	GLN	0	-0.002	0.016	47.181	0.003	0.003	0.000	0.000	0.000	0.000
213	X	212	GLY	0	-0.003	-0.025	47.175	0.007	0.007	0.000	0.000	0.000	0.000
214	X	213	ALA	0	-0.049	-0.006	44.921	0.006	0.006	0.000	0.000	0.000	0.000
215	X	214	ASP	-1	-0.831	-0.883	45.091	0.141	0.141	0.000	0.000	0.000	0.000
216	X	215	LEU	0	0.017	-0.008	45.430	0.003	0.003	0.000	0.000	0.000	0.000
217	X	216	THR	0	-0.033	-0.039	47.765	-0.009	-0.009	0.000	0.000	0.000	0.000
218	X	217	GLY	0	-0.017	-0.017	47.493	0.005	0.005	0.000	0.000	0.000	0.000
219	X	218	ALA	0	-0.012	0.007	46.542	0.000	0.000	0.000	0.000	0.000	0.000
220	X	219	ILE	0	-0.030	-0.020	46.378	-0.007	-0.007	0.000	0.000	0.000	0.000
221	X	220	LEU	0	0.026	0.000	48.185	0.000	0.000	0.000	0.000	0.000	0.000
222	X	221	LYS	1	0.809	0.889	50.318	-0.076	-0.076	0.000	0.000	0.000	0.000
223	X	222	ASP	-1	-0.856	-0.929	51.123	0.072	0.072	0.000	0.000	0.000	0.000
224	X	223	ALA	0	0.024	0.034	49.342	-0.001	-0.001	0.000	0.000	0.000	0.000
225	X	224	GLU	-1	-0.846	-0.901	49.970	0.070	0.070	0.000	0.000	0.000	0.000
226	X	225	LEU	0	0.038	0.004	50.031	0.002	0.002	0.000	0.000	0.000	0.000
227	X	226	LYS	1	0.928	0.968	52.109	-0.064	-0.064	0.000	0.000	0.000	0.000
228	X	227	GLY	0	-0.011	-0.026	52.980	0.001	0.001	0.000	0.000	0.000	0.000
229	X	228	ALA	0	-0.006	0.014	50.153	0.002	0.002	0.000	0.000	0.000	0.000
230	X	229	ILE	0	-0.009	0.007	49.885	-0.004	-0.004	0.000	0.000	0.000	0.000
231	X	230	MET	0	0.023	0.014	50.138	0.006	0.006	0.000	0.000	0.000	0.000
232	X	231	PRO	0	0.023	0.003	49.376	0.000	0.000	0.000	0.000	0.000	0.000
233	X	232	ASP	-1	-0.789	-0.871	51.106	0.103	0.103	0.000	0.000	0.000	0.000
234	X	233	GLY	0	0.027	0.003	53.394	0.001	0.001	0.000	0.000	0.000	0.000
235	X	234	SER	0	-0.117	-0.057	54.347	-0.004	-0.004	0.000	0.000	0.000	0.000
236	X	235	ILE	0	-0.005	-0.004	54.854	0.003	0.003	0.000	0.000	0.000	0.000
237	X	236	HIS	0	-0.038	-0.025	54.380	-0.005	-0.005	0.000	0.000	0.000	0.000

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