FMO DATABASE

FMODB ID: ZVJ4N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2813575.2303
FMO2-HF: Nuclear repulsion	2723854.285922
FMO2-HF: Total energy	-89720.944378
FMO2-MP2: Total energy	-89983.980024

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.
-11.728	-3.601	3.159	-5.333	-5.954	-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 : -0.009 / 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	X	2	ASN	0	0.027	0.006	3.770	0.642	2.648	-0.022	-0.989	-0.994	0.001
4	X	3	VAL	0	0.080	0.020	7.124	0.233	0.233	0.000	0.000	0.000	0.000
5	X	4	GLY	0	0.009	0.006	10.638	0.183	0.183	0.000	0.000	0.000	0.000
6	X	5	GLU	-1	-0.886	-0.948	6.318	-3.781	-3.781	0.000	0.000	0.000	0.000
7	X	6	ILE	0	0.057	0.023	7.806	0.244	0.244	0.000	0.000	0.000	0.000
8	X	7	LEU	0	0.009	0.006	9.476	0.204	0.204	0.000	0.000	0.000	0.000
9	X	8	ARG	1	0.919	0.970	10.884	1.524	1.524	0.000	0.000	0.000	0.000
10	X	9	HIS	0	0.008	-0.001	8.644	0.306	0.306	0.000	0.000	0.000	0.000
11	X	10	TYR	0	-0.045	-0.035	12.649	0.089	0.089	0.000	0.000	0.000	0.000
12	X	11	ALA	0	-0.018	0.001	14.342	0.070	0.070	0.000	0.000	0.000	0.000
13	X	12	ALA	0	-0.045	-0.018	15.761	0.036	0.036	0.000	0.000	0.000	0.000
14	X	13	GLY	0	0.006	0.010	17.191	0.032	0.032	0.000	0.000	0.000	0.000
15	X	14	LYS	1	0.830	0.927	9.274	-0.092	-0.092	0.000	0.000	0.000	0.000
16	X	15	ARG	1	0.918	0.935	14.262	-0.041	-0.041	0.000	0.000	0.000	0.000
17	X	16	ASN	0	0.009	0.021	11.870	0.158	0.158	0.000	0.000	0.000	0.000
18	X	17	PHE	0	-0.007	-0.025	7.824	-0.164	-0.164	0.000	0.000	0.000	0.000
19	X	18	GLN	0	0.016	-0.002	8.170	0.356	0.356	0.000	0.000	0.000	0.000
20	X	19	HIS	0	-0.020	-0.010	7.966	0.255	0.255	0.000	0.000	0.000	0.000
21	X	20	ILE	0	-0.071	-0.013	2.768	0.666	1.185	0.105	-0.155	-0.470	-0.001
22	X	21	ASN	0	0.047	0.025	2.368	-9.629	-6.464	2.617	-2.471	-3.311	0.006
23	X	22	LEU	0	-0.048	-0.043	2.929	-5.029	-2.592	0.459	-1.718	-1.179	-0.016
24	X	23	GLN	0	-0.005	-0.016	5.131	-1.105	-1.105	0.000	0.000	0.000	0.000
25	X	24	GLU	-1	-0.946	-0.968	6.927	-0.649	-0.649	0.000	0.000	0.000	0.000
26	X	25	ILE	0	-0.089	-0.017	7.336	-0.485	-0.485	0.000	0.000	0.000	0.000
27	X	26	GLU	-1	-0.783	-0.856	9.529	-0.136	-0.136	0.000	0.000	0.000	0.000
28	X	27	LEU	0	-0.049	-0.043	10.755	-0.126	-0.126	0.000	0.000	0.000	0.000
29	X	28	THR	0	-0.003	-0.027	14.766	0.080	0.080	0.000	0.000	0.000	0.000
30	X	29	ASN	0	-0.092	-0.044	18.297	-0.025	-0.025	0.000	0.000	0.000	0.000
31	X	30	ALA	0	-0.011	0.021	16.390	-0.007	-0.007	0.000	0.000	0.000	0.000
32	X	31	SER	0	-0.009	-0.019	18.188	0.073	0.073	0.000	0.000	0.000	0.000
33	X	32	LEU	0	0.016	0.011	11.703	-0.056	-0.056	0.000	0.000	0.000	0.000
34	X	33	THR	0	-0.028	-0.004	15.864	0.063	0.063	0.000	0.000	0.000	0.000
35	X	34	GLY	0	0.049	0.034	18.540	-0.032	-0.032	0.000	0.000	0.000	0.000
36	X	35	ALA	0	-0.085	-0.034	13.037	0.014	0.014	0.000	0.000	0.000	0.000
37	X	36	ASP	-1	-0.802	-0.878	14.068	0.799	0.799	0.000	0.000	0.000	0.000
38	X	37	LEU	0	-0.024	-0.025	8.963	0.025	0.025	0.000	0.000	0.000	0.000
39	X	38	SER	0	0.024	-0.015	11.563	0.122	0.122	0.000	0.000	0.000	0.000
40	X	39	TYR	0	-0.054	-0.033	11.281	0.136	0.136	0.000	0.000	0.000	0.000
41	X	40	ALA	0	-0.040	0.007	7.875	0.442	0.442	0.000	0.000	0.000	0.000
42	X	41	ASP	-1	-0.776	-0.855	6.648	3.278	3.278	0.000	0.000	0.000	0.000
43	X	42	LEU	0	-0.023	-0.023	7.320	0.197	0.197	0.000	0.000	0.000	0.000
44	X	43	ARG	1	0.826	0.891	9.702	-2.837	-2.837	0.000	0.000	0.000	0.000
45	X	44	GLN	0	-0.017	-0.022	10.335	-0.002	-0.002	0.000	0.000	0.000	0.000
46	X	45	THR	0	-0.032	-0.002	9.663	-0.225	-0.225	0.000	0.000	0.000	0.000
47	X	46	ARG	1	0.832	0.891	12.163	0.112	0.112	0.000	0.000	0.000	0.000
48	X	47	LEU	0	0.024	0.006	12.463	-0.094	-0.094	0.000	0.000	0.000	0.000
49	X	48	GLY	0	0.065	0.059	16.394	0.012	0.012	0.000	0.000	0.000	0.000
50	X	49	LYS	1	0.825	0.890	20.076	-0.075	-0.075	0.000	0.000	0.000	0.000
51	X	50	SER	0	-0.005	-0.002	17.614	-0.008	-0.008	0.000	0.000	0.000	0.000
52	X	51	ASN	0	-0.011	-0.003	19.326	0.060	0.060	0.000	0.000	0.000	0.000
53	X	52	PHE	0	0.055	0.009	12.855	-0.012	-0.012	0.000	0.000	0.000	0.000
54	X	53	SER	0	0.010	0.001	18.445	0.046	0.046	0.000	0.000	0.000	0.000
55	X	54	HIS	0	-0.029	-0.029	20.565	0.000	0.000	0.000	0.000	0.000	0.000
56	X	55	THR	0	-0.057	-0.015	15.998	0.021	0.021	0.000	0.000	0.000	0.000
57	X	56	CYS	0	-0.067	-0.022	16.309	-0.011	-0.011	0.000	0.000	0.000	0.000
58	X	57	LEU	0	0.008	-0.009	13.101	0.067	0.067	0.000	0.000	0.000	0.000
59	X	58	ARG	1	0.886	0.928	15.580	-0.555	-0.555	0.000	0.000	0.000	0.000
60	X	59	GLU	-1	-0.864	-0.939	15.343	0.973	0.973	0.000	0.000	0.000	0.000
61	X	60	ALA	0	-0.013	0.020	12.350	0.176	0.176	0.000	0.000	0.000	0.000
62	X	61	ASP	-1	-0.794	-0.878	11.977	1.220	1.220	0.000	0.000	0.000	0.000
63	X	62	LEU	0	0.003	-0.011	12.008	0.157	0.157	0.000	0.000	0.000	0.000
64	X	63	SER	0	-0.044	-0.054	14.366	-0.205	-0.205	0.000	0.000	0.000	0.000
65	X	64	GLU	-1	-0.823	-0.891	14.701	0.666	0.666	0.000	0.000	0.000	0.000
66	X	65	ALA	0	-0.004	0.025	14.347	-0.071	-0.071	0.000	0.000	0.000	0.000
67	X	66	ILE	0	-0.005	-0.003	15.797	-0.068	-0.068	0.000	0.000	0.000	0.000
68	X	67	LEU	0	-0.011	-0.012	15.988	-0.019	-0.019	0.000	0.000	0.000	0.000
69	X	68	TRP	0	0.049	0.036	19.497	-0.013	-0.013	0.000	0.000	0.000	0.000
70	X	69	GLY	0	-0.017	-0.020	22.641	-0.029	-0.029	0.000	0.000	0.000	0.000
71	X	70	ILE	0	-0.015	0.011	17.464	-0.025	-0.025	0.000	0.000	0.000	0.000
72	X	71	ASP	-1	-0.802	-0.870	21.715	0.140	0.140	0.000	0.000	0.000	0.000
73	X	72	LEU	0	0.051	0.009	17.966	0.014	0.014	0.000	0.000	0.000	0.000
74	X	73	SER	0	-0.029	-0.030	21.895	0.020	0.020	0.000	0.000	0.000	0.000
75	X	74	GLU	-1	-0.858	-0.933	23.870	0.168	0.168	0.000	0.000	0.000	0.000
76	X	75	ALA	0	-0.030	0.011	19.465	0.010	0.010	0.000	0.000	0.000	0.000
77	X	76	ASP	-1	-0.845	-0.923	20.100	0.487	0.487	0.000	0.000	0.000	0.000
78	X	77	LEU	0	0.010	-0.005	17.156	0.060	0.060	0.000	0.000	0.000	0.000
79	X	78	TYR	0	-0.001	0.001	19.785	0.021	0.021	0.000	0.000	0.000	0.000
80	X	79	ARG	1	0.864	0.909	19.695	-0.572	-0.572	0.000	0.000	0.000	0.000
81	X	80	ALA	0	0.010	0.035	17.230	0.083	0.083	0.000	0.000	0.000	0.000
82	X	81	ILE	0	-0.026	-0.020	16.100	-0.116	-0.116	0.000	0.000	0.000	0.000
83	X	82	LEU	0	-0.004	-0.010	16.796	0.065	0.065	0.000	0.000	0.000	0.000
84	X	83	ARG	1	0.857	0.906	17.306	-0.757	-0.757	0.000	0.000	0.000	0.000
85	X	84	GLU	-1	-0.845	-0.927	19.223	0.373	0.373	0.000	0.000	0.000	0.000
86	X	85	ALA	0	-0.013	0.013	18.749	-0.022	-0.022	0.000	0.000	0.000	0.000
87	X	86	ASP	-1	-0.824	-0.898	19.994	0.117	0.117	0.000	0.000	0.000	0.000
88	X	87	LEU	0	-0.007	-0.019	20.874	-0.007	-0.007	0.000	0.000	0.000	0.000
89	X	88	THR	0	-0.012	-0.028	23.473	-0.020	-0.020	0.000	0.000	0.000	0.000
90	X	89	GLY	0	-0.053	-0.034	25.929	-0.014	-0.014	0.000	0.000	0.000	0.000
91	X	90	ALA	0	-0.038	-0.002	24.030	-0.016	-0.016	0.000	0.000	0.000	0.000
92	X	91	LYS	1	0.806	0.894	25.198	-0.125	-0.125	0.000	0.000	0.000	0.000
93	X	92	LEU	0	0.017	-0.003	22.956	0.017	0.017	0.000	0.000	0.000	0.000
94	X	93	VAL	0	0.019	0.012	26.369	0.006	0.006	0.000	0.000	0.000	0.000
95	X	94	LYS	1	0.879	0.920	27.672	-0.157	-0.157	0.000	0.000	0.000	0.000
96	X	95	THR	0	-0.028	-0.005	22.776	0.002	0.002	0.000	0.000	0.000	0.000
97	X	96	ARG	1	0.815	0.898	23.798	-0.371	-0.371	0.000	0.000	0.000	0.000
98	X	97	LEU	0	0.042	0.006	21.690	0.038	0.038	0.000	0.000	0.000	0.000
99	X	98	GLU	-1	-0.815	-0.889	24.296	0.367	0.367	0.000	0.000	0.000	0.000
100	X	99	GLU	-1	-0.831	-0.903	24.349	0.507	0.507	0.000	0.000	0.000	0.000
101	X	100	ALA	0	0.001	0.027	21.879	0.044	0.044	0.000	0.000	0.000	0.000
102	X	101	ASN	0	-0.024	-0.017	21.039	-0.092	-0.092	0.000	0.000	0.000	0.000
103	X	102	LEU	0	0.038	0.007	21.658	0.033	0.033	0.000	0.000	0.000	0.000
104	X	103	ILE	0	-0.006	-0.003	23.934	-0.048	-0.048	0.000	0.000	0.000	0.000
105	X	104	LYS	1	0.813	0.885	23.877	-0.254	-0.254	0.000	0.000	0.000	0.000
106	X	105	ALA	0	0.021	0.043	23.357	-0.010	-0.010	0.000	0.000	0.000	0.000
107	X	106	SER	0	0.007	0.004	24.346	-0.026	-0.026	0.000	0.000	0.000	0.000
108	X	107	LEU	0	0.003	-0.009	25.351	0.011	0.011	0.000	0.000	0.000	0.000
109	X	108	CYS	0	0.018	0.018	27.704	-0.010	-0.010	0.000	0.000	0.000	0.000
110	X	109	GLY	0	0.026	0.014	29.723	-0.008	-0.008	0.000	0.000	0.000	0.000
111	X	110	ALA	0	-0.044	-0.001	27.906	-0.011	-0.011	0.000	0.000	0.000	0.000
112	X	111	ASN	0	0.012	0.008	29.316	0.002	0.002	0.000	0.000	0.000	0.000
113	X	112	LEU	0	0.030	0.000	27.531	0.013	0.013	0.000	0.000	0.000	0.000
114	X	113	ASN	0	-0.041	-0.036	30.405	0.006	0.006	0.000	0.000	0.000	0.000
115	X	114	SER	0	-0.035	-0.031	31.631	0.003	0.003	0.000	0.000	0.000	0.000
116	X	115	ALA	0	-0.018	0.020	28.011	0.011	0.011	0.000	0.000	0.000	0.000
117	X	116	ASN	0	-0.033	-0.019	28.266	-0.007	-0.007	0.000	0.000	0.000	0.000
118	X	117	LEU	0	0.032	0.010	26.907	0.028	0.028	0.000	0.000	0.000	0.000
119	X	118	SER	0	0.048	0.008	28.747	-0.008	-0.008	0.000	0.000	0.000	0.000
120	X	119	ARG	1	0.795	0.874	29.017	-0.335	-0.335	0.000	0.000	0.000	0.000
121	X	120	CYS	0	-0.030	0.027	26.529	0.019	0.019	0.000	0.000	0.000	0.000
122	X	121	LEU	0	-0.012	-0.013	25.652	-0.028	-0.028	0.000	0.000	0.000	0.000
123	X	122	LEU	0	0.040	0.002	26.564	0.019	0.019	0.000	0.000	0.000	0.000
124	X	123	PHE	0	0.013	0.012	28.707	-0.026	-0.026	0.000	0.000	0.000	0.000
125	X	124	GLN	0	-0.036	-0.029	28.712	0.021	0.021	0.000	0.000	0.000	0.000
126	X	125	ALA	0	0.030	0.037	28.162	-0.006	-0.006	0.000	0.000	0.000	0.000
127	X	126	ASP	-1	-0.793	-0.875	28.724	0.121	0.121	0.000	0.000	0.000	0.000
128	X	127	LEU	0	0.007	-0.010	29.791	0.007	0.007	0.000	0.000	0.000	0.000
129	X	128	ARG	1	0.825	0.916	32.230	-0.132	-0.132	0.000	0.000	0.000	0.000
130	X	129	PRO	0	-0.019	-0.015	33.340	0.004	0.004	0.000	0.000	0.000	0.000
131	X	130	SER	0	0.025	0.035	31.289	-0.004	-0.004	0.000	0.000	0.000	0.000
132	X	131	SER	0	-0.022	-0.027	32.972	-0.002	-0.002	0.000	0.000	0.000	0.000
133	X	132	ASN	0	-0.050	-0.023	32.352	-0.013	-0.013	0.000	0.000	0.000	0.000
134	X	133	GLN	0	-0.006	-0.016	31.746	-0.014	-0.014	0.000	0.000	0.000	0.000
135	X	134	ARG	1	0.883	0.934	34.977	-0.086	-0.086	0.000	0.000	0.000	0.000
136	X	135	THR	0	0.000	-0.023	31.620	-0.003	-0.003	0.000	0.000	0.000	0.000
137	X	136	ASP	-1	-0.847	-0.911	33.501	0.115	0.115	0.000	0.000	0.000	0.000
138	X	137	LEU	0	0.003	-0.004	32.382	0.013	0.013	0.000	0.000	0.000	0.000
139	X	138	GLY	0	0.055	0.042	34.677	0.004	0.004	0.000	0.000	0.000	0.000
140	X	139	TYR	0	-0.040	-0.045	35.621	0.004	0.004	0.000	0.000	0.000	0.000
141	X	140	VAL	0	-0.032	0.012	31.476	0.010	0.010	0.000	0.000	0.000	0.000
142	X	141	LEU	0	-0.012	-0.007	32.381	-0.008	-0.008	0.000	0.000	0.000	0.000
143	X	142	LEU	0	0.013	-0.008	31.343	0.019	0.019	0.000	0.000	0.000	0.000
144	X	143	THR	0	0.032	0.006	33.608	0.003	0.003	0.000	0.000	0.000	0.000
145	X	144	GLY	0	-0.014	-0.010	33.641	0.021	0.021	0.000	0.000	0.000	0.000
146	X	145	ALA	0	-0.044	-0.003	31.459	0.017	0.017	0.000	0.000	0.000	0.000
147	X	146	ASP	-1	-0.820	-0.879	31.444	0.251	0.251	0.000	0.000	0.000	0.000
148	X	147	LEU	0	0.002	-0.005	31.413	0.017	0.017	0.000	0.000	0.000	0.000
149	X	148	SER	0	0.002	-0.013	33.422	-0.022	-0.022	0.000	0.000	0.000	0.000
150	X	149	TYR	0	-0.062	-0.051	33.433	0.008	0.008	0.000	0.000	0.000	0.000
151	X	150	ALA	0	-0.002	0.029	32.603	-0.005	-0.005	0.000	0.000	0.000	0.000
152	X	151	ASP	-1	-0.782	-0.888	33.303	0.111	0.111	0.000	0.000	0.000	0.000
153	X	152	LEU	0	0.018	0.006	34.406	0.004	0.004	0.000	0.000	0.000	0.000
154	X	153	ARG	1	0.820	0.889	36.556	-0.116	-0.116	0.000	0.000	0.000	0.000
155	X	154	ALA	0	-0.015	-0.007	38.104	0.000	0.000	0.000	0.000	0.000	0.000
156	X	155	ALA	0	-0.005	0.023	36.441	-0.005	-0.005	0.000	0.000	0.000	0.000
157	X	156	SER	0	-0.053	-0.028	37.668	-0.007	-0.007	0.000	0.000	0.000	0.000
158	X	157	LEU	0	0.017	-0.008	36.278	0.009	0.009	0.000	0.000	0.000	0.000
159	X	158	HIS	0	-0.031	-0.023	39.151	0.002	0.002	0.000	0.000	0.000	0.000
160	X	159	HIS	0	-0.013	-0.006	39.936	0.007	0.007	0.000	0.000	0.000	0.000
161	X	160	ALA	0	0.011	0.035	37.415	0.007	0.007	0.000	0.000	0.000	0.000
162	X	161	ASN	0	-0.016	-0.008	37.117	0.002	0.002	0.000	0.000	0.000	0.000
163	X	162	LEU	0	0.011	-0.015	36.715	0.013	0.013	0.000	0.000	0.000	0.000
164	X	163	ASP	-1	-0.724	-0.822	38.330	0.167	0.167	0.000	0.000	0.000	0.000
165	X	164	GLY	0	0.003	-0.013	38.338	0.015	0.015	0.000	0.000	0.000	0.000
166	X	165	ALA	0	-0.053	-0.005	36.296	0.012	0.012	0.000	0.000	0.000	0.000
167	X	166	LYS	1	0.864	0.914	34.570	-0.283	-0.283	0.000	0.000	0.000	0.000
168	X	167	LEU	0	0.001	-0.012	36.254	0.009	0.009	0.000	0.000	0.000	0.000
169	X	168	CYS	0	0.028	0.028	38.485	-0.008	-0.008	0.000	0.000	0.000	0.000
170	X	169	ARG	1	0.894	0.944	38.205	-0.128	-0.128	0.000	0.000	0.000	0.000
171	X	170	ALA	0	0.024	0.039	37.353	-0.001	-0.001	0.000	0.000	0.000	0.000
172	X	171	ASN	0	-0.026	-0.025	37.923	-0.017	-0.017	0.000	0.000	0.000	0.000
173	X	172	PHE	0	0.054	0.012	38.555	0.003	0.003	0.000	0.000	0.000	0.000
174	X	173	GLY	0	0.066	0.037	41.379	-0.007	-0.007	0.000	0.000	0.000	0.000
175	X	174	ARG	1	0.881	0.923	42.570	-0.065	-0.065	0.000	0.000	0.000	0.000
176	X	175	THR	0	-0.010	-0.007	39.374	0.000	0.000	0.000	0.000	0.000	0.000
177	X	176	ILE	0	0.007	-0.001	42.490	-0.003	-0.003	0.000	0.000	0.000	0.000
178	X	177	GLN	0	-0.020	-0.014	39.508	-0.008	-0.008	0.000	0.000	0.000	0.000
179	X	178	TRP	0	0.015	0.019	38.593	-0.003	-0.003	0.000	0.000	0.000	0.000
180	X	179	GLY	0	0.043	0.015	41.897	0.004	0.004	0.000	0.000	0.000	0.000
181	X	180	ASN	0	-0.028	-0.018	45.007	0.003	0.003	0.000	0.000	0.000	0.000
182	X	181	LEU	0	-0.005	0.013	42.804	0.002	0.002	0.000	0.000	0.000	0.000
183	X	182	ALA	0	0.058	0.025	43.380	0.003	0.003	0.000	0.000	0.000	0.000
184	X	183	ALA	0	-0.034	-0.003	40.777	-0.001	-0.001	0.000	0.000	0.000	0.000
185	X	184	ASP	-1	-0.836	-0.905	41.744	0.088	0.088	0.000	0.000	0.000	0.000
186	X	185	LEU	0	0.015	0.002	40.232	0.005	0.005	0.000	0.000	0.000	0.000
187	X	186	SER	0	-0.028	-0.032	43.426	-0.001	-0.001	0.000	0.000	0.000	0.000
188	X	187	GLY	0	-0.045	-0.025	44.521	0.003	0.003	0.000	0.000	0.000	0.000
189	X	188	ALA	0	-0.018	0.015	41.559	0.004	0.004	0.000	0.000	0.000	0.000
190	X	189	SER	0	-0.071	-0.071	41.836	-0.009	-0.009	0.000	0.000	0.000	0.000
191	X	190	LEU	0	-0.020	-0.015	41.343	0.009	0.009	0.000	0.000	0.000	0.000
192	X	191	GLN	0	0.000	-0.005	42.974	-0.007	-0.007	0.000	0.000	0.000	0.000
193	X	192	GLY	0	-0.004	-0.003	42.986	0.010	0.010	0.000	0.000	0.000	0.000
194	X	193	ALA	0	-0.048	-0.010	41.143	0.008	0.008	0.000	0.000	0.000	0.000
195	X	194	ASP	-1	-0.785	-0.869	40.681	0.168	0.168	0.000	0.000	0.000	0.000
196	X	195	LEU	0	-0.007	-0.017	41.160	0.006	0.006	0.000	0.000	0.000	0.000
197	X	196	SER	0	-0.004	-0.010	43.261	-0.008	-0.008	0.000	0.000	0.000	0.000
198	X	197	TYR	0	-0.075	-0.072	42.969	0.003	0.003	0.000	0.000	0.000	0.000
199	X	198	ALA	0	0.011	0.030	42.194	0.000	0.000	0.000	0.000	0.000	0.000
200	X	199	ASN	0	-0.052	-0.037	42.519	-0.011	-0.011	0.000	0.000	0.000	0.000
201	X	200	LEU	0	0.040	0.006	43.598	0.003	0.003	0.000	0.000	0.000	0.000
202	X	201	GLU	-1	-0.850	-0.905	46.012	0.071	0.071	0.000	0.000	0.000	0.000
203	X	202	SER	0	-0.088	-0.059	47.298	-0.002	-0.002	0.000	0.000	0.000	0.000
204	X	203	ALA	0	-0.011	0.020	45.259	-0.002	-0.002	0.000	0.000	0.000	0.000
205	X	204	ILE	0	-0.027	-0.013	46.115	-0.003	-0.003	0.000	0.000	0.000	0.000
206	X	205	LEU	0	0.052	0.017	45.473	0.006	0.006	0.000	0.000	0.000	0.000
207	X	206	ARG	1	0.829	0.893	48.218	-0.071	-0.071	0.000	0.000	0.000	0.000
208	X	207	LYS	1	0.902	0.942	48.894	-0.079	-0.079	0.000	0.000	0.000	0.000
209	X	208	ALA	0	0.039	0.054	46.125	0.003	0.003	0.000	0.000	0.000	0.000
210	X	209	ASN	0	0.007	-0.006	46.339	-0.007	-0.007	0.000	0.000	0.000	0.000
211	X	210	LEU	0	0.019	-0.008	46.144	0.007	0.007	0.000	0.000	0.000	0.000
212	X	211	GLN	0	0.029	0.030	48.005	0.002	0.002	0.000	0.000	0.000	0.000
213	X	212	GLY	0	-0.014	-0.029	47.683	0.007	0.007	0.000	0.000	0.000	0.000
214	X	213	ALA	0	-0.043	-0.006	45.793	0.005	0.005	0.000	0.000	0.000	0.000
215	X	214	ASP	-1	-0.831	-0.888	45.593	0.133	0.133	0.000	0.000	0.000	0.000
216	X	215	LEU	0	0.005	-0.013	46.137	0.002	0.002	0.000	0.000	0.000	0.000
217	X	216	THR	0	-0.024	-0.033	47.873	-0.008	-0.008	0.000	0.000	0.000	0.000
218	X	217	GLY	0	-0.023	-0.017	47.523	0.005	0.005	0.000	0.000	0.000	0.000
219	X	218	ALA	0	-0.018	0.004	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
220	X	219	ILE	0	-0.059	-0.020	46.935	-0.007	-0.007	0.000	0.000	0.000	0.000
221	X	220	LEU	0	0.072	0.013	48.311	0.002	0.002	0.000	0.000	0.000	0.000
222	X	221	LYS	1	0.800	0.887	50.772	-0.069	-0.069	0.000	0.000	0.000	0.000
223	X	222	ASP	-1	-0.841	-0.926	51.647	0.066	0.066	0.000	0.000	0.000	0.000
224	X	223	ALA	0	0.006	0.026	49.975	-0.001	-0.001	0.000	0.000	0.000	0.000
225	X	224	GLU	-1	-0.866	-0.909	50.613	0.067	0.067	0.000	0.000	0.000	0.000
226	X	225	LEU	0	0.082	0.026	50.832	0.004	0.004	0.000	0.000	0.000	0.000
227	X	226	LYS	1	0.925	0.965	53.104	-0.062	-0.062	0.000	0.000	0.000	0.000
228	X	227	GLY	0	-0.010	-0.020	53.559	0.001	0.001	0.000	0.000	0.000	0.000
229	X	228	ALA	0	-0.003	0.018	50.900	0.002	0.002	0.000	0.000	0.000	0.000
230	X	229	ILE	0	-0.021	0.004	50.636	-0.004	-0.004	0.000	0.000	0.000	0.000
231	X	230	MET	0	0.032	0.019	50.919	0.005	0.005	0.000	0.000	0.000	0.000
232	X	231	PRO	0	0.034	0.019	50.057	0.001	0.001	0.000	0.000	0.000	0.000
233	X	232	ASP	-1	-0.813	-0.886	51.720	0.098	0.098	0.000	0.000	0.000	0.000
234	X	233	GLY	0	-0.025	-0.019	53.902	-0.001	-0.001	0.000	0.000	0.000	0.000
235	X	234	SER	0	-0.098	-0.054	54.852	-0.004	-0.004	0.000	0.000	0.000	0.000
236	X	235	ILE	0	-0.009	-0.007	55.587	0.003	0.003	0.000	0.000	0.000	0.000
237	X	236	HIS	0	-0.033	-0.027	55.342	-0.004	-0.004	0.000	0.000	0.000	0.000

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