FMO DATABASE

FMODB ID: 6YM1Z

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2811594.970839
FMO2-HF: Nuclear repulsion	2721874.792799
FMO2-HF: Total energy	-89720.178039
FMO2-MP2: Total energy	-89983.224565

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.
-3.051	2.725	1.593	-3.295	-4.075	-0.002

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 : -0.034 / q_NPA : -0.036

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	0.058	0.021	3.853	0.059	1.706	-0.022	-0.760	-0.866	-0.001
4	X	3	VAL	0	0.075	0.018	7.124	0.181	0.181	0.000	0.000	0.000	0.000
5	X	4	GLY	0	-0.004	-0.004	10.648	0.057	0.057	0.000	0.000	0.000	0.000
6	X	5	GLU	-1	-0.923	-0.964	6.237	-1.875	-1.875	0.000	0.000	0.000	0.000
7	X	6	ILE	0	0.061	0.032	8.576	0.035	0.035	0.000	0.000	0.000	0.000
8	X	7	LEU	0	0.007	0.003	9.960	-0.054	-0.054	0.000	0.000	0.000	0.000
9	X	8	ARG	1	0.914	0.967	10.963	0.472	0.472	0.000	0.000	0.000	0.000
10	X	9	HIS	0	0.009	-0.001	8.572	0.063	0.063	0.000	0.000	0.000	0.000
11	X	10	TYR	0	-0.045	-0.044	12.746	-0.030	-0.030	0.000	0.000	0.000	0.000
12	X	11	ALA	0	-0.021	-0.005	14.791	-0.036	-0.036	0.000	0.000	0.000	0.000
13	X	12	ALA	0	-0.048	-0.020	15.763	-0.030	-0.030	0.000	0.000	0.000	0.000
14	X	13	GLY	0	-0.002	0.005	17.463	-0.021	-0.021	0.000	0.000	0.000	0.000
15	X	14	LYS	1	0.855	0.950	9.671	-0.911	-0.911	0.000	0.000	0.000	0.000
16	X	15	ARG	1	0.935	0.953	14.868	-0.492	-0.492	0.000	0.000	0.000	0.000
17	X	16	ASN	0	-0.007	0.009	12.366	0.230	0.230	0.000	0.000	0.000	0.000
18	X	17	PHE	0	-0.016	-0.033	8.341	-0.124	-0.124	0.000	0.000	0.000	0.000
19	X	18	GLN	0	0.013	0.002	9.027	0.533	0.533	0.000	0.000	0.000	0.000
20	X	19	HIS	0	-0.017	-0.008	7.811	0.228	0.228	0.000	0.000	0.000	0.000
21	X	20	ILE	0	-0.062	-0.018	3.802	0.329	0.776	0.018	-0.160	-0.305	0.001
22	X	21	ASN	0	0.020	0.013	2.526	-5.917	-3.792	1.212	-1.323	-2.014	0.007
23	X	22	LEU	0	-0.035	-0.036	2.953	0.566	2.123	0.385	-1.052	-0.890	-0.009
24	X	23	GLN	0	-0.013	-0.030	5.120	-1.555	-1.555	0.000	0.000	0.000	0.000
25	X	24	GLU	-1	-0.946	-0.970	6.924	0.605	0.605	0.000	0.000	0.000	0.000
26	X	25	ILE	0	-0.081	-0.014	7.714	-0.575	-0.575	0.000	0.000	0.000	0.000
27	X	26	GLU	-1	-0.896	-0.958	9.528	0.188	0.188	0.000	0.000	0.000	0.000
28	X	27	LEU	0	-0.042	-0.040	11.373	-0.086	-0.086	0.000	0.000	0.000	0.000
29	X	28	THR	0	0.010	-0.003	14.774	0.021	0.021	0.000	0.000	0.000	0.000
30	X	29	ASN	0	-0.101	-0.045	18.304	-0.041	-0.041	0.000	0.000	0.000	0.000
31	X	30	ALA	0	-0.010	0.022	16.775	-0.036	-0.036	0.000	0.000	0.000	0.000
32	X	31	SER	0	-0.012	-0.022	18.929	0.050	0.050	0.000	0.000	0.000	0.000
33	X	32	LEU	0	0.010	0.011	12.575	0.011	0.011	0.000	0.000	0.000	0.000
34	X	33	THR	0	-0.015	0.002	16.860	0.050	0.050	0.000	0.000	0.000	0.000
35	X	34	GLY	0	0.043	0.038	19.466	-0.022	-0.022	0.000	0.000	0.000	0.000
36	X	35	ALA	0	-0.084	-0.033	13.970	0.001	0.001	0.000	0.000	0.000	0.000
37	X	36	ASP	-1	-0.803	-0.892	14.794	1.057	1.057	0.000	0.000	0.000	0.000
38	X	37	LEU	0	-0.016	-0.023	9.975	0.167	0.167	0.000	0.000	0.000	0.000
39	X	38	SER	0	0.017	-0.012	12.466	0.077	0.077	0.000	0.000	0.000	0.000
40	X	39	TYR	0	-0.043	-0.026	11.453	0.155	0.155	0.000	0.000	0.000	0.000
41	X	40	ALA	0	-0.035	0.009	8.564	0.271	0.271	0.000	0.000	0.000	0.000
42	X	41	ASP	-1	-0.776	-0.861	6.630	2.835	2.835	0.000	0.000	0.000	0.000
43	X	42	LEU	0	-0.023	-0.026	7.343	0.720	0.720	0.000	0.000	0.000	0.000
44	X	43	ARG	1	0.880	0.939	9.639	-2.537	-2.537	0.000	0.000	0.000	0.000
45	X	44	GLN	0	-0.013	-0.009	10.339	0.225	0.225	0.000	0.000	0.000	0.000
46	X	45	THR	0	-0.023	0.000	9.688	-0.179	-0.179	0.000	0.000	0.000	0.000
47	X	46	ARG	1	0.936	0.971	12.169	-0.577	-0.577	0.000	0.000	0.000	0.000
48	X	47	LEU	0	0.025	0.009	12.519	-0.021	-0.021	0.000	0.000	0.000	0.000
49	X	48	GLY	0	0.047	0.052	16.405	-0.042	-0.042	0.000	0.000	0.000	0.000
50	X	49	LYS	1	0.906	0.931	20.085	-0.304	-0.304	0.000	0.000	0.000	0.000
51	X	50	SER	0	-0.009	-0.010	18.060	-0.011	-0.011	0.000	0.000	0.000	0.000
52	X	51	ASN	0	0.002	0.007	19.964	0.014	0.014	0.000	0.000	0.000	0.000
53	X	52	PHE	0	0.041	0.005	13.717	0.048	0.048	0.000	0.000	0.000	0.000
54	X	53	SER	0	0.029	0.007	19.405	0.020	0.020	0.000	0.000	0.000	0.000
55	X	54	HIS	0	-0.013	-0.020	21.570	0.029	0.029	0.000	0.000	0.000	0.000
56	X	55	THR	0	-0.063	-0.016	16.941	0.030	0.030	0.000	0.000	0.000	0.000
57	X	56	CYS	0	-0.066	-0.018	17.185	-0.078	-0.078	0.000	0.000	0.000	0.000
58	X	57	LEU	0	0.011	-0.009	14.007	0.148	0.148	0.000	0.000	0.000	0.000
59	X	58	ARG	1	0.901	0.928	16.432	-0.660	-0.660	0.000	0.000	0.000	0.000
60	X	59	GLU	-1	-0.917	-0.972	15.825	0.939	0.939	0.000	0.000	0.000	0.000
61	X	60	ALA	0	-0.015	0.019	13.043	0.124	0.124	0.000	0.000	0.000	0.000
62	X	61	ASP	-1	-0.836	-0.916	11.902	1.172	1.172	0.000	0.000	0.000	0.000
63	X	62	LEU	0	0.001	-0.012	12.029	0.265	0.265	0.000	0.000	0.000	0.000
64	X	63	SER	0	-0.056	-0.054	14.385	-0.207	-0.207	0.000	0.000	0.000	0.000
65	X	64	GLU	-1	-0.820	-0.904	14.709	0.813	0.813	0.000	0.000	0.000	0.000
66	X	65	ALA	0	-0.002	0.026	14.409	-0.030	-0.030	0.000	0.000	0.000	0.000
67	X	66	ILE	0	-0.018	-0.009	15.806	-0.130	-0.130	0.000	0.000	0.000	0.000
68	X	67	LEU	0	-0.011	-0.013	16.037	0.045	0.045	0.000	0.000	0.000	0.000
69	X	68	TRP	0	0.031	0.026	19.510	-0.033	-0.033	0.000	0.000	0.000	0.000
70	X	69	GLY	0	-0.033	-0.027	22.652	-0.001	-0.001	0.000	0.000	0.000	0.000
71	X	70	ILE	0	-0.049	-0.003	17.831	-0.024	-0.024	0.000	0.000	0.000	0.000
72	X	71	ASP	-1	-0.850	-0.923	22.107	0.378	0.378	0.000	0.000	0.000	0.000
73	X	72	LEU	0	0.033	-0.002	18.601	0.050	0.050	0.000	0.000	0.000	0.000
74	X	73	SER	0	-0.016	-0.005	22.652	-0.006	-0.006	0.000	0.000	0.000	0.000
75	X	74	GLU	-1	-0.922	-0.979	24.851	0.386	0.386	0.000	0.000	0.000	0.000
76	X	75	ALA	0	-0.030	0.008	20.382	0.010	0.010	0.000	0.000	0.000	0.000
77	X	76	ASP	-1	-0.861	-0.929	20.941	0.589	0.589	0.000	0.000	0.000	0.000
78	X	77	LEU	0	0.012	-0.003	17.850	0.083	0.083	0.000	0.000	0.000	0.000
79	X	78	TYR	0	0.004	0.002	20.587	-0.009	-0.009	0.000	0.000	0.000	0.000
80	X	79	ARG	1	0.896	0.941	20.163	-0.512	-0.512	0.000	0.000	0.000	0.000
81	X	80	ALA	0	0.017	0.037	17.680	0.059	0.059	0.000	0.000	0.000	0.000
82	X	81	ILE	0	-0.034	-0.023	15.940	-0.140	-0.140	0.000	0.000	0.000	0.000
83	X	82	LEU	0	-0.004	-0.010	16.817	0.109	0.109	0.000	0.000	0.000	0.000
84	X	83	ARG	1	0.850	0.908	16.947	-0.815	-0.815	0.000	0.000	0.000	0.000
85	X	84	GLU	-1	-0.954	-0.989	19.233	0.511	0.511	0.000	0.000	0.000	0.000
86	X	85	ALA	0	-0.011	0.013	18.749	0.001	0.001	0.000	0.000	0.000	0.000
87	X	86	ASP	-1	-0.830	-0.909	20.005	0.327	0.327	0.000	0.000	0.000	0.000
88	X	87	LEU	0	-0.008	-0.019	20.957	0.026	0.026	0.000	0.000	0.000	0.000
89	X	88	THR	0	-0.013	-0.023	23.487	-0.041	-0.041	0.000	0.000	0.000	0.000
90	X	89	GLY	0	-0.060	-0.037	25.941	0.008	0.008	0.000	0.000	0.000	0.000
91	X	90	ALA	0	-0.025	0.008	24.087	-0.008	-0.008	0.000	0.000	0.000	0.000
92	X	91	LYS	1	0.876	0.942	25.525	-0.350	-0.350	0.000	0.000	0.000	0.000
93	X	92	LEU	0	0.016	-0.002	23.500	0.036	0.036	0.000	0.000	0.000	0.000
94	X	93	VAL	0	0.017	0.009	26.935	-0.012	-0.012	0.000	0.000	0.000	0.000
95	X	94	LYS	1	0.941	0.961	28.619	-0.268	-0.268	0.000	0.000	0.000	0.000
96	X	95	THR	0	-0.016	0.001	23.652	0.000	0.000	0.000	0.000	0.000	0.000
97	X	96	ARG	1	0.879	0.945	24.587	-0.493	-0.493	0.000	0.000	0.000	0.000
98	X	97	LEU	0	0.038	0.006	22.296	0.049	0.049	0.000	0.000	0.000	0.000
99	X	98	GLU	-1	-0.922	-0.955	24.993	0.411	0.411	0.000	0.000	0.000	0.000
100	X	99	GLU	-1	-0.879	-0.947	24.813	0.487	0.487	0.000	0.000	0.000	0.000
101	X	100	ALA	0	0.003	0.026	22.177	0.032	0.032	0.000	0.000	0.000	0.000
102	X	101	ASN	0	-0.027	-0.015	21.059	-0.086	-0.086	0.000	0.000	0.000	0.000
103	X	102	LEU	0	0.040	0.007	21.678	0.053	0.053	0.000	0.000	0.000	0.000
104	X	103	ILE	0	-0.001	-0.001	23.948	-0.046	-0.046	0.000	0.000	0.000	0.000
105	X	104	LYS	1	0.907	0.945	23.889	-0.307	-0.307	0.000	0.000	0.000	0.000
106	X	105	ALA	0	0.037	0.048	23.400	0.002	0.002	0.000	0.000	0.000	0.000
107	X	106	SER	0	-0.015	-0.002	24.355	-0.058	-0.058	0.000	0.000	0.000	0.000
108	X	107	LEU	0	0.011	-0.004	25.365	0.029	0.029	0.000	0.000	0.000	0.000
109	X	108	CYS	0	0.027	0.021	27.719	-0.012	-0.012	0.000	0.000	0.000	0.000
110	X	109	GLY	0	0.004	0.003	29.736	0.007	0.007	0.000	0.000	0.000	0.000
111	X	110	ALA	0	-0.026	0.012	27.834	-0.004	-0.004	0.000	0.000	0.000	0.000
112	X	111	ASN	0	0.018	0.004	29.540	-0.021	-0.021	0.000	0.000	0.000	0.000
113	X	112	LEU	0	0.026	0.000	28.089	0.024	0.024	0.000	0.000	0.000	0.000
114	X	113	ASN	0	-0.042	-0.028	30.848	-0.009	-0.009	0.000	0.000	0.000	0.000
115	X	114	SER	0	-0.041	-0.034	32.401	0.010	0.010	0.000	0.000	0.000	0.000
116	X	115	ALA	0	-0.012	0.022	28.656	0.011	0.011	0.000	0.000	0.000	0.000
117	X	116	ASN	0	-0.010	-0.008	28.964	-0.027	-0.027	0.000	0.000	0.000	0.000
118	X	117	LEU	0	0.028	0.007	27.433	0.035	0.035	0.000	0.000	0.000	0.000
119	X	118	SER	0	0.051	0.011	29.287	-0.018	-0.018	0.000	0.000	0.000	0.000
120	X	119	ARG	1	0.835	0.904	29.483	-0.322	-0.322	0.000	0.000	0.000	0.000
121	X	120	CYS	0	-0.017	0.036	26.619	0.014	0.014	0.000	0.000	0.000	0.000
122	X	121	LEU	0	-0.011	-0.009	25.565	-0.036	-0.036	0.000	0.000	0.000	0.000
123	X	122	LEU	0	0.036	-0.003	26.584	0.030	0.030	0.000	0.000	0.000	0.000
124	X	123	PHE	0	0.010	0.015	28.712	-0.023	-0.023	0.000	0.000	0.000	0.000
125	X	124	GLN	0	-0.016	-0.029	28.724	0.032	0.032	0.000	0.000	0.000	0.000
126	X	125	ALA	0	0.015	0.030	28.179	0.001	0.001	0.000	0.000	0.000	0.000
127	X	126	ASP	-1	-0.787	-0.887	28.736	0.225	0.225	0.000	0.000	0.000	0.000
128	X	127	LEU	0	0.005	-0.007	29.804	0.019	0.019	0.000	0.000	0.000	0.000
129	X	128	ARG	1	0.824	0.918	32.245	-0.232	-0.232	0.000	0.000	0.000	0.000
130	X	129	PRO	0	-0.024	-0.017	33.353	0.012	0.012	0.000	0.000	0.000	0.000
131	X	130	SER	0	0.028	0.038	31.336	-0.006	-0.006	0.000	0.000	0.000	0.000
132	X	131	SER	0	-0.030	-0.025	32.979	-0.006	-0.006	0.000	0.000	0.000	0.000
133	X	132	ASN	0	-0.030	-0.019	31.942	-0.025	-0.025	0.000	0.000	0.000	0.000
134	X	133	GLN	0	-0.022	-0.028	31.816	-0.021	-0.021	0.000	0.000	0.000	0.000
135	X	134	ARG	1	0.898	0.946	34.990	-0.167	-0.167	0.000	0.000	0.000	0.000
136	X	135	THR	0	0.005	-0.018	31.694	0.006	0.006	0.000	0.000	0.000	0.000
137	X	136	ASP	-1	-0.871	-0.922	33.615	0.216	0.216	0.000	0.000	0.000	0.000
138	X	137	LEU	0	0.005	-0.004	32.380	0.020	0.020	0.000	0.000	0.000	0.000
139	X	138	GLY	0	0.050	0.032	34.996	-0.003	-0.003	0.000	0.000	0.000	0.000
140	X	139	TYR	0	-0.044	-0.048	36.237	0.009	0.009	0.000	0.000	0.000	0.000
141	X	140	VAL	0	-0.032	0.013	32.013	0.010	0.010	0.000	0.000	0.000	0.000
142	X	141	LEU	0	-0.018	-0.010	33.057	-0.017	-0.017	0.000	0.000	0.000	0.000
143	X	142	LEU	0	0.012	-0.007	31.517	0.024	0.024	0.000	0.000	0.000	0.000
144	X	143	THR	0	0.026	0.009	34.039	-0.002	-0.002	0.000	0.000	0.000	0.000
145	X	144	GLY	0	-0.017	-0.011	34.085	0.020	0.020	0.000	0.000	0.000	0.000
146	X	145	ALA	0	-0.047	-0.004	31.577	0.012	0.012	0.000	0.000	0.000	0.000
147	X	146	ASP	-1	-0.866	-0.918	31.490	0.263	0.263	0.000	0.000	0.000	0.000
148	X	147	LEU	0	-0.001	-0.008	31.432	0.022	0.022	0.000	0.000	0.000	0.000
149	X	148	SER	0	0.001	-0.015	33.440	-0.021	-0.021	0.000	0.000	0.000	0.000
150	X	149	TYR	0	-0.070	-0.055	33.447	0.014	0.014	0.000	0.000	0.000	0.000
151	X	150	ALA	0	-0.002	0.024	32.638	0.000	0.000	0.000	0.000	0.000	0.000
152	X	151	ASP	-1	-0.784	-0.887	33.316	0.182	0.182	0.000	0.000	0.000	0.000
153	X	152	LEU	0	0.022	0.006	34.419	0.012	0.012	0.000	0.000	0.000	0.000
154	X	153	ARG	1	0.812	0.889	36.571	-0.185	-0.185	0.000	0.000	0.000	0.000
155	X	154	ALA	0	-0.017	-0.006	38.117	0.007	0.007	0.000	0.000	0.000	0.000
156	X	155	ALA	0	0.001	0.021	36.421	0.000	0.000	0.000	0.000	0.000	0.000
157	X	156	SER	0	-0.027	-0.020	37.690	-0.016	-0.016	0.000	0.000	0.000	0.000
158	X	157	LEU	0	0.014	-0.003	36.452	0.014	0.014	0.000	0.000	0.000	0.000
159	X	158	HIS	0	-0.043	-0.036	39.395	-0.001	-0.001	0.000	0.000	0.000	0.000
160	X	159	HIS	0	-0.017	-0.006	40.453	0.010	0.010	0.000	0.000	0.000	0.000
161	X	160	ALA	0	0.008	0.032	37.763	0.008	0.008	0.000	0.000	0.000	0.000
162	X	161	ASN	0	0.014	0.017	37.680	-0.011	-0.011	0.000	0.000	0.000	0.000
163	X	162	LEU	0	0.017	-0.015	37.103	0.015	0.015	0.000	0.000	0.000	0.000
164	X	163	ASP	-1	-0.765	-0.851	38.684	0.200	0.200	0.000	0.000	0.000	0.000
165	X	164	GLY	0	-0.012	-0.023	38.775	0.015	0.015	0.000	0.000	0.000	0.000
166	X	165	ALA	0	-0.055	-0.008	36.447	0.008	0.008	0.000	0.000	0.000	0.000
167	X	166	LYS	1	0.945	0.974	34.728	-0.289	-0.289	0.000	0.000	0.000	0.000
168	X	167	LEU	0	0.008	-0.006	36.273	0.014	0.014	0.000	0.000	0.000	0.000
169	X	168	CYS	0	0.038	0.035	38.503	-0.008	-0.008	0.000	0.000	0.000	0.000
170	X	169	ARG	1	0.893	0.942	38.220	-0.149	-0.149	0.000	0.000	0.000	0.000
171	X	170	ALA	0	0.031	0.042	37.351	0.002	0.002	0.000	0.000	0.000	0.000
172	X	171	ASN	0	-0.020	-0.014	37.937	-0.020	-0.020	0.000	0.000	0.000	0.000
173	X	172	PHE	0	0.053	0.012	38.631	0.009	0.009	0.000	0.000	0.000	0.000
174	X	173	GLY	0	0.063	0.033	41.394	-0.007	-0.007	0.000	0.000	0.000	0.000
175	X	174	ARG	1	0.901	0.930	42.584	-0.113	-0.113	0.000	0.000	0.000	0.000
176	X	175	THR	0	-0.016	-0.008	39.503	-0.002	-0.002	0.000	0.000	0.000	0.000
177	X	176	ILE	0	0.018	0.004	42.500	-0.001	-0.001	0.000	0.000	0.000	0.000
178	X	177	GLN	0	-0.025	-0.015	39.415	-0.005	-0.005	0.000	0.000	0.000	0.000
179	X	178	TRP	0	0.009	0.017	38.513	0.000	0.000	0.000	0.000	0.000	0.000
180	X	179	GLY	0	0.046	0.014	41.907	0.002	0.002	0.000	0.000	0.000	0.000
181	X	180	ASN	0	-0.007	-0.007	45.005	0.000	0.000	0.000	0.000	0.000	0.000
182	X	181	LEU	0	-0.026	0.006	42.421	-0.002	-0.002	0.000	0.000	0.000	0.000
183	X	182	ALA	0	0.053	0.024	43.394	0.004	0.004	0.000	0.000	0.000	0.000
184	X	183	ALA	0	-0.032	0.004	40.807	0.003	0.003	0.000	0.000	0.000	0.000
185	X	184	ASP	-1	-0.815	-0.883	41.767	0.149	0.149	0.000	0.000	0.000	0.000
186	X	185	LEU	0	0.008	-0.003	40.503	0.009	0.009	0.000	0.000	0.000	0.000
187	X	186	SER	0	-0.035	-0.045	43.605	-0.006	-0.006	0.000	0.000	0.000	0.000
188	X	187	GLY	0	-0.052	-0.030	44.934	0.006	0.006	0.000	0.000	0.000	0.000
189	X	188	ALA	0	-0.012	0.020	41.875	0.005	0.005	0.000	0.000	0.000	0.000
190	X	189	SER	0	-0.068	-0.072	42.311	-0.015	-0.015	0.000	0.000	0.000	0.000
191	X	190	LEU	0	-0.011	-0.012	41.604	0.011	0.011	0.000	0.000	0.000	0.000
192	X	191	GLN	0	-0.002	0.000	43.289	-0.010	-0.010	0.000	0.000	0.000	0.000
193	X	192	GLY	0	-0.005	-0.003	43.383	0.010	0.010	0.000	0.000	0.000	0.000
194	X	193	ALA	0	-0.046	-0.009	41.236	0.006	0.006	0.000	0.000	0.000	0.000
195	X	194	ASP	-1	-0.800	-0.890	40.732	0.176	0.176	0.000	0.000	0.000	0.000
196	X	195	LEU	0	-0.018	-0.018	41.179	0.009	0.009	0.000	0.000	0.000	0.000
197	X	196	SER	0	0.011	0.003	43.386	-0.007	-0.007	0.000	0.000	0.000	0.000
198	X	197	TYR	0	-0.080	-0.070	42.984	0.004	0.004	0.000	0.000	0.000	0.000
199	X	198	ALA	0	0.007	0.026	42.176	0.002	0.002	0.000	0.000	0.000	0.000
200	X	199	ASN	0	-0.063	-0.046	42.533	-0.015	-0.015	0.000	0.000	0.000	0.000
201	X	200	LEU	0	0.037	0.004	43.612	0.007	0.007	0.000	0.000	0.000	0.000
202	X	201	GLU	-1	-0.903	-0.946	46.028	0.110	0.110	0.000	0.000	0.000	0.000
203	X	202	SER	0	-0.102	-0.064	47.312	0.002	0.002	0.000	0.000	0.000	0.000
204	X	203	ALA	0	-0.009	0.015	45.289	0.001	0.001	0.000	0.000	0.000	0.000
205	X	204	ILE	0	-0.021	-0.007	46.134	-0.006	-0.006	0.000	0.000	0.000	0.000
206	X	205	LEU	0	0.057	0.019	45.673	0.007	0.007	0.000	0.000	0.000	0.000
207	X	206	ARG	1	0.881	0.935	48.335	-0.119	-0.119	0.000	0.000	0.000	0.000
208	X	207	LYS	1	0.899	0.941	49.233	-0.119	-0.119	0.000	0.000	0.000	0.000
209	X	208	ALA	0	0.043	0.057	46.386	0.003	0.003	0.000	0.000	0.000	0.000
210	X	209	ASN	0	0.012	-0.005	46.792	-0.010	-0.010	0.000	0.000	0.000	0.000
211	X	210	LEU	0	0.024	-0.007	46.501	0.008	0.008	0.000	0.000	0.000	0.000
212	X	211	GLN	0	0.039	0.034	48.262	0.000	0.000	0.000	0.000	0.000	0.000
213	X	212	GLY	0	-0.023	-0.034	48.036	0.007	0.007	0.000	0.000	0.000	0.000
214	X	213	ALA	0	-0.042	-0.006	45.890	0.004	0.004	0.000	0.000	0.000	0.000
215	X	214	ASP	-1	-0.834	-0.889	45.494	0.143	0.143	0.000	0.000	0.000	0.000
216	X	215	LEU	0	0.004	-0.016	46.156	0.005	0.005	0.000	0.000	0.000	0.000
217	X	216	THR	0	-0.022	-0.029	47.944	-0.008	-0.008	0.000	0.000	0.000	0.000
218	X	217	GLY	0	-0.024	-0.019	47.538	0.006	0.006	0.000	0.000	0.000	0.000
219	X	218	ALA	0	-0.012	0.007	46.907	0.001	0.001	0.000	0.000	0.000	0.000
220	X	219	ILE	0	-0.055	-0.018	47.259	-0.008	-0.008	0.000	0.000	0.000	0.000
221	X	220	LEU	0	0.071	0.014	48.326	0.004	0.004	0.000	0.000	0.000	0.000
222	X	221	LYS	1	0.847	0.925	50.788	-0.102	-0.102	0.000	0.000	0.000	0.000
223	X	222	ASP	-1	-0.839	-0.923	51.662	0.103	0.103	0.000	0.000	0.000	0.000
224	X	223	ALA	0	0.002	0.025	49.932	0.001	0.001	0.000	0.000	0.000	0.000
225	X	224	GLU	-1	-0.916	-0.955	50.631	0.114	0.114	0.000	0.000	0.000	0.000
226	X	225	LEU	0	0.086	0.026	50.939	0.005	0.005	0.000	0.000	0.000	0.000
227	X	226	LYS	1	0.907	0.957	53.189	-0.098	-0.098	0.000	0.000	0.000	0.000
228	X	227	GLY	0	-0.011	-0.021	53.844	0.003	0.003	0.000	0.000	0.000	0.000
229	X	228	ALA	0	-0.008	0.016	51.074	0.003	0.003	0.000	0.000	0.000	0.000
230	X	229	ILE	0	-0.014	0.009	51.241	-0.006	-0.006	0.000	0.000	0.000	0.000
231	X	230	MET	0	0.024	0.012	51.211	0.007	0.007	0.000	0.000	0.000	0.000
232	X	231	PRO	0	0.041	0.024	50.209	0.000	0.000	0.000	0.000	0.000	0.000
233	X	232	ASP	-1	-0.831	-0.900	51.913	0.113	0.113	0.000	0.000	0.000	0.000
234	X	233	GLY	0	-0.016	-0.010	54.204	-0.002	-0.002	0.000	0.000	0.000	0.000
235	X	234	SER	0	-0.088	-0.048	55.244	-0.002	-0.002	0.000	0.000	0.000	0.000
236	X	235	ILE	0	-0.011	-0.006	55.912	0.004	0.004	0.000	0.000	0.000	0.000
237	X	236	HIS	0	-0.035	-0.026	55.623	-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)