FMO DATABASE

FMODB ID: 5344Z

Calculation Name: 3I4H-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I4H

Chain ID: X

ChEMBL ID:

UniProt ID: Q8U1S4

Base Structure: X-ray

Registration Date: 2023-06-19

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3314867.758146
FMO2-HF: Nuclear repulsion	3217083.856737
FMO2-HF: Total energy	-97783.901409
FMO2-MP2: Total energy	-98073.154121

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:3:HIS)

Summations of interaction energy for fragment #1(X:3: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.
1.55	3.25	-0.015	-0.672	-1.013	0.002

Interaction energy analysis for fragmet #1(X:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.019

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	5	HIS	0	0.005	-0.002	3.825	0.069	1.524	-0.016	-0.641	-0.798	0.002
4	X	6	GLY	0	0.025	0.035	6.521	-0.259	-0.259	0.000	0.000	0.000	0.000
5	X	7	SER	0	-0.063	-0.014	9.797	-0.198	-0.198	0.000	0.000	0.000	0.000
6	X	8	ARG	1	0.846	0.890	12.087	-0.149	-0.149	0.000	0.000	0.000	0.000
7	X	9	PHE	0	0.000	-0.003	13.465	-0.016	-0.016	0.000	0.000	0.000	0.000
8	X	10	LEU	0	-0.064	-0.041	18.350	0.043	0.043	0.000	0.000	0.000	0.000
9	X	11	ILE	0	0.014	0.015	19.473	-0.030	-0.030	0.000	0.000	0.000	0.000
10	X	12	ARG	1	0.791	0.861	23.493	0.101	0.101	0.000	0.000	0.000	0.000
11	X	13	LEU	0	0.023	0.015	26.864	-0.014	-0.014	0.000	0.000	0.000	0.000
12	X	14	VAL	0	-0.002	-0.017	29.465	0.010	0.010	0.000	0.000	0.000	0.000
13	X	15	PRO	0	-0.024	0.006	33.035	-0.005	-0.005	0.000	0.000	0.000	0.000
14	X	16	GLU	-1	-0.866	-0.953	35.750	-0.082	-0.082	0.000	0.000	0.000	0.000
15	X	17	ASP	-1	-0.926	-0.963	37.432	-0.046	-0.046	0.000	0.000	0.000	0.000
16	X	18	LYS	1	0.921	0.951	37.968	0.063	0.063	0.000	0.000	0.000	0.000
17	X	19	ASP	-1	-0.992	-0.984	39.476	-0.040	-0.040	0.000	0.000	0.000	0.000
18	X	20	ARG	1	1.016	1.003	42.078	0.023	0.023	0.000	0.000	0.000	0.000
19	X	21	ALA	0	-0.063	-0.005	41.137	0.000	0.000	0.000	0.000	0.000	0.000
20	X	22	PHE	0	-0.002	0.002	34.766	0.000	0.000	0.000	0.000	0.000	0.000
21	X	23	LYS	1	0.967	0.980	38.883	0.003	0.003	0.000	0.000	0.000	0.000
22	X	24	VAL	0	-0.021	-0.008	33.364	-0.005	-0.005	0.000	0.000	0.000	0.000
23	X	25	PRO	0	0.013	0.020	35.110	0.007	0.007	0.000	0.000	0.000	0.000
24	X	26	TYR	0	-0.005	-0.017	35.218	0.003	0.003	0.000	0.000	0.000	0.000
25	X	27	ASN	0	-0.091	-0.046	33.176	0.013	0.013	0.000	0.000	0.000	0.000
26	X	28	HIS	0	0.026	0.007	29.665	0.000	0.000	0.000	0.000	0.000	0.000
27	X	29	GLN	0	0.016	0.013	27.589	-0.007	-0.007	0.000	0.000	0.000	0.000
28	X	30	TYR	0	0.032	0.006	27.419	-0.002	-0.002	0.000	0.000	0.000	0.000
29	X	31	TYR	0	0.004	0.013	28.660	-0.006	-0.006	0.000	0.000	0.000	0.000
30	X	32	LEU	0	0.019	0.022	25.084	-0.012	-0.012	0.000	0.000	0.000	0.000
31	X	33	GLN	0	0.011	0.004	23.323	-0.009	-0.009	0.000	0.000	0.000	0.000
32	X	34	GLY	0	0.004	0.002	23.995	-0.008	-0.008	0.000	0.000	0.000	0.000
33	X	35	LEU	0	0.020	0.012	24.419	-0.015	-0.015	0.000	0.000	0.000	0.000
34	X	36	ILE	0	-0.009	0.021	19.247	-0.023	-0.023	0.000	0.000	0.000	0.000
35	X	37	TYR	0	-0.014	-0.036	19.907	-0.010	-0.010	0.000	0.000	0.000	0.000
36	X	38	ASN	0	-0.020	-0.015	21.400	-0.013	-0.013	0.000	0.000	0.000	0.000
37	X	39	ALA	0	0.002	0.010	20.409	-0.018	-0.018	0.000	0.000	0.000	0.000
38	X	40	ILE	0	0.038	0.012	15.885	-0.025	-0.025	0.000	0.000	0.000	0.000
39	X	41	LYS	1	0.907	0.949	18.089	-0.003	-0.003	0.000	0.000	0.000	0.000
40	X	42	SER	0	-0.023	-0.001	20.638	-0.011	-0.011	0.000	0.000	0.000	0.000
41	X	43	SER	0	-0.027	0.006	17.310	-0.021	-0.021	0.000	0.000	0.000	0.000
42	X	44	ASN	0	0.002	-0.019	12.815	0.027	0.027	0.000	0.000	0.000	0.000
43	X	45	PRO	0	0.071	0.022	16.980	0.040	0.040	0.000	0.000	0.000	0.000
44	X	46	LYS	1	0.963	0.996	13.852	0.208	0.208	0.000	0.000	0.000	0.000
45	X	47	LEU	0	0.016	0.012	11.130	0.078	0.078	0.000	0.000	0.000	0.000
46	X	48	ALA	0	0.002	-0.020	14.471	0.073	0.073	0.000	0.000	0.000	0.000
47	X	49	THR	0	-0.039	0.001	17.533	0.043	0.043	0.000	0.000	0.000	0.000
48	X	50	TYR	0	0.025	0.000	11.388	0.048	0.048	0.000	0.000	0.000	0.000
49	X	51	LEU	0	-0.036	-0.030	12.502	0.075	0.075	0.000	0.000	0.000	0.000
50	X	52	HIS	0	-0.095	-0.046	16.100	0.035	0.035	0.000	0.000	0.000	0.000
51	X	53	GLU	-1	-0.915	-0.938	17.994	0.138	0.138	0.000	0.000	0.000	0.000
52	X	54	VAL	0	-0.087	-0.033	13.111	0.033	0.033	0.000	0.000	0.000	0.000
53	X	55	LYS	1	0.946	0.973	16.553	-0.370	-0.370	0.000	0.000	0.000	0.000
54	X	56	GLY	0	0.064	0.028	16.390	0.064	0.064	0.000	0.000	0.000	0.000
55	X	57	PRO	0	-0.035	-0.029	14.257	-0.085	-0.085	0.000	0.000	0.000	0.000
56	X	58	LYS	1	0.909	0.955	13.710	-0.202	-0.202	0.000	0.000	0.000	0.000
57	X	59	LEU	0	0.041	0.029	8.316	-0.104	-0.104	0.000	0.000	0.000	0.000
58	X	60	PHE	0	0.020	0.006	11.786	-0.085	-0.085	0.000	0.000	0.000	0.000
59	X	61	THR	0	-0.038	0.008	14.534	0.006	0.006	0.000	0.000	0.000	0.000
60	X	62	TYR	0	0.049	-0.012	18.129	-0.050	-0.050	0.000	0.000	0.000	0.000
61	X	63	SER	0	-0.081	-0.053	20.911	0.018	0.018	0.000	0.000	0.000	0.000
62	X	64	LEU	0	-0.031	-0.022	24.069	-0.009	-0.009	0.000	0.000	0.000	0.000
63	X	65	PHE	0	0.032	0.033	27.384	-0.005	-0.005	0.000	0.000	0.000	0.000
64	X	66	MET	0	-0.081	-0.035	27.577	0.006	0.006	0.000	0.000	0.000	0.000
65	X	67	ALA	0	0.029	0.016	31.090	-0.011	-0.011	0.000	0.000	0.000	0.000
66	X	68	GLU	-1	-0.945	-0.967	33.679	-0.020	-0.020	0.000	0.000	0.000	0.000
67	X	69	LYS	1	0.927	0.951	35.118	0.002	0.002	0.000	0.000	0.000	0.000
68	X	70	ARG	1	0.920	0.965	34.335	-0.042	-0.042	0.000	0.000	0.000	0.000
69	X	71	GLU	-1	-0.888	-0.959	39.249	0.013	0.013	0.000	0.000	0.000	0.000
70	X	72	HIS	0	0.047	0.040	38.246	0.000	0.000	0.000	0.000	0.000	0.000
71	X	73	PRO	0	0.075	0.052	43.292	0.001	0.001	0.000	0.000	0.000	0.000
72	X	74	LYS	1	0.954	0.964	45.685	-0.033	-0.033	0.000	0.000	0.000	0.000
73	X	75	GLY	0	-0.006	0.004	46.347	-0.002	-0.002	0.000	0.000	0.000	0.000
74	X	76	LEU	0	0.046	0.029	44.595	-0.002	-0.002	0.000	0.000	0.000	0.000
75	X	77	PRO	0	-0.005	-0.007	41.040	0.004	0.004	0.000	0.000	0.000	0.000
76	X	78	TYR	0	-0.017	-0.014	39.357	0.003	0.003	0.000	0.000	0.000	0.000
77	X	79	PHE	0	-0.057	-0.011	34.255	0.002	0.002	0.000	0.000	0.000	0.000
78	X	80	LEU	0	0.037	0.008	39.808	-0.004	-0.004	0.000	0.000	0.000	0.000
79	X	81	GLY	0	-0.018	-0.014	37.176	0.005	0.005	0.000	0.000	0.000	0.000
80	X	82	TYR	0	-0.001	-0.006	37.572	-0.006	-0.006	0.000	0.000	0.000	0.000
81	X	83	LYS	1	1.001	1.002	36.533	0.036	0.036	0.000	0.000	0.000	0.000
82	X	84	LYS	1	0.900	0.944	30.689	0.066	0.066	0.000	0.000	0.000	0.000
83	X	85	GLY	0	0.027	0.031	31.330	0.012	0.012	0.000	0.000	0.000	0.000
84	X	86	PHE	0	-0.057	-0.031	26.706	-0.010	-0.010	0.000	0.000	0.000	0.000
85	X	87	PHE	0	0.057	0.025	21.389	0.018	0.018	0.000	0.000	0.000	0.000
86	X	88	TYR	0	0.000	-0.004	20.856	-0.021	-0.021	0.000	0.000	0.000	0.000
87	X	89	PHE	0	0.056	0.022	14.283	0.031	0.031	0.000	0.000	0.000	0.000
88	X	90	SER	0	-0.085	-0.090	14.329	-0.043	-0.043	0.000	0.000	0.000	0.000
89	X	91	THR	0	0.048	-0.002	10.360	0.008	0.008	0.000	0.000	0.000	0.000
90	X	92	CYS	0	0.011	0.015	7.758	-0.095	-0.095	0.000	0.000	0.000	0.000
91	X	93	VAL	0	0.084	0.041	6.418	-0.250	-0.250	0.000	0.000	0.000	0.000
92	X	94	PRO	0	0.007	0.004	3.678	0.089	0.334	0.001	-0.031	-0.215	0.000
93	X	95	GLU	-1	-0.798	-0.891	7.031	-0.401	-0.401	0.000	0.000	0.000	0.000
94	X	96	ILE	0	-0.016	-0.018	9.146	0.142	0.142	0.000	0.000	0.000	0.000
95	X	97	ALA	0	-0.028	-0.025	10.369	0.093	0.093	0.000	0.000	0.000	0.000
96	X	98	GLU	-1	-0.935	-0.963	8.998	-1.393	-1.393	0.000	0.000	0.000	0.000
97	X	99	ALA	0	-0.013	0.004	12.598	0.071	0.071	0.000	0.000	0.000	0.000
98	X	100	LEU	0	-0.012	-0.001	14.784	0.056	0.056	0.000	0.000	0.000	0.000
99	X	101	VAL	0	-0.012	-0.019	15.157	0.039	0.039	0.000	0.000	0.000	0.000
100	X	102	ASN	0	0.078	0.028	15.659	0.030	0.030	0.000	0.000	0.000	0.000
101	X	103	GLY	0	-0.028	0.007	18.553	0.021	0.021	0.000	0.000	0.000	0.000
102	X	104	LEU	0	-0.055	-0.044	20.348	0.028	0.028	0.000	0.000	0.000	0.000
103	X	105	LEU	0	-0.057	-0.003	19.194	0.018	0.018	0.000	0.000	0.000	0.000
104	X	106	MET	0	-0.027	-0.018	21.575	-0.006	-0.006	0.000	0.000	0.000	0.000
105	X	107	ASN	0	-0.004	-0.024	23.987	0.005	0.005	0.000	0.000	0.000	0.000
106	X	108	PRO	0	0.044	0.047	25.605	0.004	0.004	0.000	0.000	0.000	0.000
107	X	109	GLU	-1	-0.917	-0.939	27.884	-0.098	-0.098	0.000	0.000	0.000	0.000
108	X	110	VAL	0	-0.034	-0.026	27.211	0.003	0.003	0.000	0.000	0.000	0.000
109	X	111	ARG	1	0.891	0.939	30.069	0.083	0.083	0.000	0.000	0.000	0.000
110	X	112	LEU	0	-0.004	-0.002	28.475	0.004	0.004	0.000	0.000	0.000	0.000
111	X	113	TRP	0	-0.053	-0.029	30.786	0.006	0.006	0.000	0.000	0.000	0.000
112	X	114	ASP	-1	-0.884	-0.964	35.152	-0.006	-0.006	0.000	0.000	0.000	0.000
113	X	115	GLU	-1	-0.890	-0.946	35.530	-0.022	-0.022	0.000	0.000	0.000	0.000
114	X	116	ARG	1	0.918	0.958	34.807	0.043	0.043	0.000	0.000	0.000	0.000
115	X	117	PHE	0	0.002	0.001	31.399	0.004	0.004	0.000	0.000	0.000	0.000
116	X	118	TYR	0	0.078	0.051	30.501	-0.009	-0.009	0.000	0.000	0.000	0.000
117	X	119	LEU	0	-0.043	-0.038	23.581	0.012	0.012	0.000	0.000	0.000	0.000
118	X	120	HIS	0	-0.015	-0.002	27.743	0.004	0.004	0.000	0.000	0.000	0.000
119	X	121	GLU	-1	-0.804	-0.889	25.363	-0.121	-0.121	0.000	0.000	0.000	0.000
120	X	122	ILE	0	0.054	0.030	18.971	0.020	0.020	0.000	0.000	0.000	0.000
121	X	123	LYS	1	0.891	0.944	21.561	0.032	0.032	0.000	0.000	0.000	0.000
122	X	124	VAL	0	0.120	0.060	15.624	0.027	0.027	0.000	0.000	0.000	0.000
123	X	125	LEU	0	-0.098	-0.041	17.353	0.021	0.021	0.000	0.000	0.000	0.000
124	X	126	ARG	1	0.986	0.977	16.810	0.067	0.067	0.000	0.000	0.000	0.000
125	X	127	GLH	0	-0.063	-0.087	11.759	0.012	0.012	0.000	0.000	0.000	0.000
126	X	128	PRO	0	-0.079	-0.035	16.113	-0.010	-0.010	0.000	0.000	0.000	0.000
127	X	129	LYS	1	0.981	0.979	15.843	-0.130	-0.130	0.000	0.000	0.000	0.000
128	X	130	LYS	1	0.940	0.990	16.893	-0.233	-0.233	0.000	0.000	0.000	0.000
129	X	131	PHE	0	-0.024	-0.043	15.117	-0.063	-0.063	0.000	0.000	0.000	0.000
130	X	132	ASN	0	0.038	0.009	20.419	-0.042	-0.042	0.000	0.000	0.000	0.000
131	X	133	GLY	0	0.029	0.013	22.772	-0.028	-0.028	0.000	0.000	0.000	0.000
132	X	134	SER	0	-0.107	-0.023	23.664	-0.039	-0.039	0.000	0.000	0.000	0.000
133	X	135	THR	0	0.072	0.007	25.672	0.022	0.022	0.000	0.000	0.000	0.000
134	X	136	PHE	0	-0.065	-0.024	20.907	-0.006	-0.006	0.000	0.000	0.000	0.000
135	X	137	VAL	0	0.009	0.003	25.699	-0.015	-0.015	0.000	0.000	0.000	0.000
136	X	138	THR	0	-0.026	-0.012	25.343	0.003	0.003	0.000	0.000	0.000	0.000
137	X	139	LEU	0	-0.095	-0.074	22.465	-0.024	-0.024	0.000	0.000	0.000	0.000
138	X	140	SER	0	0.063	0.028	23.293	-0.014	-0.014	0.000	0.000	0.000	0.000
139	X	141	PRO	0	-0.080	-0.030	25.447	0.018	0.018	0.000	0.000	0.000	0.000
140	X	142	ILE	0	0.084	0.041	23.891	0.003	0.003	0.000	0.000	0.000	0.000
141	X	143	ALA	0	-0.021	-0.006	25.576	-0.020	-0.020	0.000	0.000	0.000	0.000
142	X	144	VAL	0	0.011	0.021	25.378	0.027	0.027	0.000	0.000	0.000	0.000
143	X	145	THR	0	-0.095	-0.057	27.168	-0.030	-0.030	0.000	0.000	0.000	0.000
144	X	146	VAL	0	0.061	0.029	28.053	0.018	0.018	0.000	0.000	0.000	0.000
145	X	147	VAL	0	0.013	0.033	29.506	-0.020	-0.020	0.000	0.000	0.000	0.000
146	X	148	ARG	1	0.921	0.948	28.127	-0.288	-0.288	0.000	0.000	0.000	0.000
147	X	149	LYS	1	0.919	0.957	30.381	-0.229	-0.229	0.000	0.000	0.000	0.000
148	X	150	GLY	0	-0.020	-0.006	33.697	-0.015	-0.015	0.000	0.000	0.000	0.000
149	X	151	LYS	1	0.910	0.963	34.341	-0.143	-0.143	0.000	0.000	0.000	0.000
150	X	152	SER	0	0.011	-0.032	31.627	0.012	0.012	0.000	0.000	0.000	0.000
151	X	153	TYR	0	-0.018	-0.019	32.807	-0.016	-0.016	0.000	0.000	0.000	0.000
152	X	154	ASP	-1	-0.805	-0.908	32.172	0.192	0.192	0.000	0.000	0.000	0.000
153	X	155	VAL	0	0.016	0.020	30.519	-0.007	-0.007	0.000	0.000	0.000	0.000
154	X	156	PRO	0	-0.055	-0.025	31.696	0.008	0.008	0.000	0.000	0.000	0.000
155	X	157	PRO	0	0.048	0.017	31.550	0.009	0.009	0.000	0.000	0.000	0.000
156	X	158	MET	0	-0.019	-0.014	32.766	0.002	0.002	0.000	0.000	0.000	0.000
157	X	159	GLU	-1	-0.896	-0.945	34.332	0.188	0.188	0.000	0.000	0.000	0.000
158	X	160	LYS	1	0.955	0.955	32.301	-0.247	-0.247	0.000	0.000	0.000	0.000
159	X	161	GLU	-1	-0.728	-0.858	30.269	0.279	0.279	0.000	0.000	0.000	0.000
160	X	162	PHE	0	-0.043	-0.006	28.499	0.025	0.025	0.000	0.000	0.000	0.000
161	X	163	TYR	0	0.008	-0.015	27.155	0.022	0.022	0.000	0.000	0.000	0.000
162	X	164	SER	0	0.020	0.015	25.792	0.021	0.021	0.000	0.000	0.000	0.000
163	X	165	ILE	0	0.040	0.022	24.781	0.029	0.029	0.000	0.000	0.000	0.000
164	X	166	ILE	0	-0.043	-0.024	22.083	0.035	0.035	0.000	0.000	0.000	0.000
165	X	167	LYS	1	0.868	0.947	21.023	-0.504	-0.504	0.000	0.000	0.000	0.000
166	X	168	ASP	-1	-0.863	-0.929	20.214	0.592	0.592	0.000	0.000	0.000	0.000
167	X	169	ASP	-1	-0.821	-0.888	18.666	0.678	0.678	0.000	0.000	0.000	0.000
168	X	170	LEU	0	-0.079	-0.036	16.518	0.079	0.079	0.000	0.000	0.000	0.000
169	X	171	GLN	0	-0.047	-0.054	15.372	0.109	0.109	0.000	0.000	0.000	0.000
170	X	172	ASP	-1	-0.901	-0.947	15.083	0.869	0.869	0.000	0.000	0.000	0.000
171	X	173	LYS	1	0.736	0.839	12.734	-0.520	-0.520	0.000	0.000	0.000	0.000
172	X	174	TYR	0	-0.002	0.000	10.986	0.219	0.219	0.000	0.000	0.000	0.000
173	X	175	VAL	0	-0.060	-0.034	10.490	0.368	0.368	0.000	0.000	0.000	0.000
174	X	176	MET	0	-0.093	-0.048	9.914	0.206	0.206	0.000	0.000	0.000	0.000
175	X	177	ALA	0	0.062	0.055	6.708	0.585	0.585	0.000	0.000	0.000	0.000
176	X	178	TYR	0	-0.129	-0.085	5.488	0.552	0.552	0.000	0.000	0.000	0.000
177	X	179	GLY	0	0.006	0.012	6.774	-0.310	-0.310	0.000	0.000	0.000	0.000
178	X	180	ASP	-1	-0.862	-0.923	8.117	1.384	1.384	0.000	0.000	0.000	0.000
179	X	181	LYS	1	0.996	1.015	11.840	-1.143	-1.143	0.000	0.000	0.000	0.000
180	X	182	PRO	0	-0.011	-0.008	14.946	0.090	0.090	0.000	0.000	0.000	0.000
181	X	183	PRO	0	-0.018	0.003	14.919	-0.161	-0.161	0.000	0.000	0.000	0.000
182	X	184	SER	0	0.070	0.024	18.040	-0.033	-0.033	0.000	0.000	0.000	0.000
183	X	185	GLU	-1	-0.937	-0.963	21.583	0.589	0.589	0.000	0.000	0.000	0.000
184	X	186	PHE	0	-0.037	-0.027	21.436	0.037	0.037	0.000	0.000	0.000	0.000
185	X	187	GLU	-1	-0.934	-0.956	23.847	0.281	0.281	0.000	0.000	0.000	0.000
186	X	188	MET	0	-0.042	-0.003	25.245	0.009	0.009	0.000	0.000	0.000	0.000
187	X	189	GLU	-1	-0.698	-0.812	27.686	0.216	0.216	0.000	0.000	0.000	0.000
188	X	190	VAL	0	-0.030	-0.045	30.151	-0.005	-0.005	0.000	0.000	0.000	0.000
189	X	191	LEU	0	0.014	0.016	32.033	-0.012	-0.012	0.000	0.000	0.000	0.000
190	X	192	ILE	0	-0.039	-0.018	33.456	-0.016	-0.016	0.000	0.000	0.000	0.000
191	X	193	ALA	0	0.048	0.017	33.369	0.011	0.011	0.000	0.000	0.000	0.000
192	X	194	LYS	1	0.922	0.963	34.072	-0.125	-0.125	0.000	0.000	0.000	0.000
193	X	195	PRO	0	0.031	0.038	34.145	0.007	0.007	0.000	0.000	0.000	0.000
194	X	196	LYS	1	0.925	0.949	31.631	-0.137	-0.137	0.000	0.000	0.000	0.000
195	X	197	ARG	1	0.897	0.953	33.783	-0.096	-0.096	0.000	0.000	0.000	0.000
196	X	198	PHE	0	0.002	0.001	31.180	-0.009	-0.009	0.000	0.000	0.000	0.000
197	X	199	ARG	1	1.002	1.055	33.276	-0.096	-0.096	0.000	0.000	0.000	0.000
198	X	200	ILE	0	0.008	-0.039	30.567	-0.003	-0.003	0.000	0.000	0.000	0.000
199	X	201	LYS	1	0.916	0.936	33.499	-0.136	-0.136	0.000	0.000	0.000	0.000
200	X	202	PRO	0	0.029	-0.001	37.390	-0.001	-0.001	0.000	0.000	0.000	0.000
201	X	203	GLY	0	0.035	0.031	40.641	0.001	0.001	0.000	0.000	0.000	0.000
202	X	204	ILE	0	-0.012	0.014	38.143	0.002	0.002	0.000	0.000	0.000	0.000
203	X	205	TYR	0	0.126	0.028	35.805	-0.009	-0.009	0.000	0.000	0.000	0.000
204	X	206	GLN	0	-0.195	-0.046	28.940	0.008	0.008	0.000	0.000	0.000	0.000
205	X	207	THR	0	0.073	0.007	33.245	-0.014	-0.014	0.000	0.000	0.000	0.000
206	X	208	ALA	0	-0.034	0.017	28.798	0.014	0.014	0.000	0.000	0.000	0.000
207	X	209	TRP	0	0.076	0.011	29.523	-0.022	-0.022	0.000	0.000	0.000	0.000
208	X	210	HIS	0	-0.079	-0.042	29.295	0.012	0.012	0.000	0.000	0.000	0.000
209	X	211	LEU	0	0.043	0.023	27.692	-0.004	-0.004	0.000	0.000	0.000	0.000
210	X	212	VAL	0	-0.006	-0.004	29.269	-0.003	-0.003	0.000	0.000	0.000	0.000
211	X	213	PHE	0	-0.008	0.000	23.468	-0.005	-0.005	0.000	0.000	0.000	0.000
212	X	214	ARG	1	0.914	0.971	27.574	-0.212	-0.212	0.000	0.000	0.000	0.000
213	X	215	ALA	0	-0.020	-0.003	23.326	0.005	0.005	0.000	0.000	0.000	0.000
214	X	216	TYR	0	-0.004	-0.003	24.866	-0.006	-0.006	0.000	0.000	0.000	0.000
215	X	217	GLY	0	0.027	-0.003	23.192	0.015	0.015	0.000	0.000	0.000	0.000
216	X	218	ASN	0	0.029	0.000	16.935	0.076	0.076	0.000	0.000	0.000	0.000
217	X	219	ASP	-1	-0.746	-0.875	16.698	0.565	0.565	0.000	0.000	0.000	0.000
218	X	220	ASP	-1	-0.895	-0.953	11.873	1.617	1.617	0.000	0.000	0.000	0.000
219	X	221	LEU	0	-0.028	-0.005	13.512	0.121	0.121	0.000	0.000	0.000	0.000
220	X	222	LEU	0	0.010	-0.004	15.886	-0.061	-0.061	0.000	0.000	0.000	0.000
221	X	223	LYS	1	0.881	0.961	9.672	-1.743	-1.743	0.000	0.000	0.000	0.000
222	X	224	VAL	0	0.035	0.017	11.335	-0.078	-0.078	0.000	0.000	0.000	0.000
223	X	225	GLY	0	0.057	0.031	13.601	-0.088	-0.088	0.000	0.000	0.000	0.000
224	X	226	TYR	0	-0.077	-0.049	15.364	-0.126	-0.126	0.000	0.000	0.000	0.000
225	X	227	GLU	-1	-0.813	-0.856	10.096	0.911	0.911	0.000	0.000	0.000	0.000
226	X	228	VAL	0	0.001	0.027	11.435	-0.146	-0.146	0.000	0.000	0.000	0.000
227	X	229	GLY	0	-0.019	0.018	14.573	-0.044	-0.044	0.000	0.000	0.000	0.000
228	X	230	PHE	0	0.037	0.008	17.764	0.074	0.074	0.000	0.000	0.000	0.000
229	X	231	GLY	0	0.024	-0.005	20.524	-0.050	-0.050	0.000	0.000	0.000	0.000
230	X	232	GLU	-1	-0.748	-0.869	20.414	0.357	0.357	0.000	0.000	0.000	0.000
231	X	233	LYS	1	0.898	0.923	21.727	-0.261	-0.261	0.000	0.000	0.000	0.000
232	X	234	ASN	0	0.044	0.044	17.880	0.014	0.014	0.000	0.000	0.000	0.000
233	X	235	SER	0	0.067	0.030	17.774	-0.031	-0.031	0.000	0.000	0.000	0.000
234	X	236	LEU	0	-0.115	-0.058	19.395	-0.036	-0.036	0.000	0.000	0.000	0.000
235	X	237	GLY	0	0.014	0.015	21.808	-0.018	-0.018	0.000	0.000	0.000	0.000
236	X	238	PHE	0	-0.078	-0.038	22.312	-0.018	-0.018	0.000	0.000	0.000	0.000
237	X	239	GLY	0	0.066	0.029	21.598	0.030	0.030	0.000	0.000	0.000	0.000
238	X	240	MET	0	-0.003	0.054	18.699	0.033	0.033	0.000	0.000	0.000	0.000
239	X	241	VAL	0	0.050	0.039	20.339	-0.036	-0.036	0.000	0.000	0.000	0.000
240	X	242	LYS	1	0.912	0.976	20.732	-0.129	-0.129	0.000	0.000	0.000	0.000
241	X	243	VAL	0	0.085	0.032	21.547	0.013	0.013	0.000	0.000	0.000	0.000
242	X	244	GLU	-1	-0.992	-1.008	24.080	0.130	0.130	0.000	0.000	0.000	0.000
243	X	245	GLY	0	-0.006	0.017	27.917	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:3:HIS)