FMO DATABASE

FMODB ID: N9RJQ

Calculation Name: 5G5C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5G5C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZJ1

Base Structure: X-ray

Registration Date: 2023-09-20

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3977128.414595
FMO2-HF: Nuclear repulsion	3869504.735859
FMO2-HF: Total energy	-107623.678735
FMO2-MP2: Total energy	-107942.033151

3D Structure Molmil

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:19:HIS)

Summations of interaction energy for fragment #1(A:19: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.
-26.139	-23.301	14.475	-7.137	-10.177	0.024

Interaction energy analysis for fragmet #1(A:19:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / 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	A	21	GLY	0	0.012	0.024	1.945	-14.746	-15.962	12.352	-5.697	-5.440	0.041
4	A	22	TYR	0	-0.013	-0.026	2.680	-12.888	-9.267	2.125	-1.354	-4.392	-0.018
5	A	23	LYS	1	0.967	0.992	4.762	0.614	0.642	-0.001	-0.004	-0.023	0.000
6	A	24	MET	0	-0.057	-0.046	7.763	0.115	0.115	0.000	0.000	0.000	0.000
7	A	25	VAL	0	0.026	0.024	7.159	-0.343	-0.343	0.000	0.000	0.000	0.000
8	A	26	ASN	0	0.010	0.006	9.836	0.244	0.244	0.000	0.000	0.000	0.000
9	A	27	PRO	0	-0.001	0.013	13.208	-0.140	-0.140	0.000	0.000	0.000	0.000
10	A	28	PRO	0	0.017	0.011	14.768	0.006	0.006	0.000	0.000	0.000	0.000
11	A	29	ARG	1	0.823	0.903	16.816	0.459	0.459	0.000	0.000	0.000	0.000
12	A	30	VAL	0	0.027	0.016	20.368	0.000	0.000	0.000	0.000	0.000	0.000
13	A	31	VAL	0	-0.003	0.002	22.838	0.024	0.024	0.000	0.000	0.000	0.000
14	A	32	GLY	0	-0.003	0.000	26.454	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	33	ASN	0	-0.024	-0.019	29.054	0.002	0.002	0.000	0.000	0.000	0.000
16	A	34	TRP	0	-0.033	-0.009	31.640	0.014	0.014	0.000	0.000	0.000	0.000
17	A	35	THR	0	-0.020	-0.020	34.044	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	36	PRO	0	0.062	0.015	36.527	0.004	0.004	0.000	0.000	0.000	0.000
19	A	37	LYS	1	1.019	1.020	39.375	0.113	0.113	0.000	0.000	0.000	0.000
20	A	38	ASP	-1	-0.868	-0.929	38.478	-0.128	-0.128	0.000	0.000	0.000	0.000
21	A	39	LEU	0	-0.089	-0.042	38.190	0.002	0.002	0.000	0.000	0.000	0.000
22	A	40	SER	0	-0.051	-0.016	42.219	0.006	0.006	0.000	0.000	0.000	0.000
23	A	41	PHE	0	0.012	0.005	42.679	0.004	0.004	0.000	0.000	0.000	0.000
24	A	42	GLU	-1	-0.857	-0.903	43.034	-0.093	-0.093	0.000	0.000	0.000	0.000
25	A	43	TYR	0	-0.019	-0.019	37.153	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	44	LYS	1	0.868	0.916	40.010	0.087	0.087	0.000	0.000	0.000	0.000
27	A	45	ASP	-1	-0.817	-0.913	33.837	-0.161	-0.161	0.000	0.000	0.000	0.000
28	A	46	VAL	0	-0.033	-0.014	34.860	0.006	0.006	0.000	0.000	0.000	0.000
29	A	47	GLU	-1	-0.869	-0.934	30.999	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	48	ILE	0	-0.010	0.003	31.755	0.011	0.011	0.000	0.000	0.000	0.000
31	A	49	THR	0	-0.005	0.001	30.527	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	50	THR	0	-0.032	-0.032	27.024	0.007	0.007	0.000	0.000	0.000	0.000
33	A	51	GLU	-1	-0.898	-0.955	29.513	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	52	ASP	-1	-0.809	-0.860	24.365	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	53	ASN	0	-0.048	-0.035	26.377	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	54	VAL	0	-0.015	0.004	23.508	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	55	LYS	1	0.845	0.920	26.279	0.132	0.132	0.000	0.000	0.000	0.000
38	A	56	LEU	0	-0.008	-0.002	25.831	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	57	SER	0	0.040	0.023	27.995	0.009	0.009	0.000	0.000	0.000	0.000
40	A	58	GLY	0	0.010	-0.016	29.633	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	59	TRP	0	-0.046	-0.011	32.318	0.001	0.001	0.000	0.000	0.000	0.000
42	A	60	TRP	0	0.019	0.001	35.603	0.001	0.001	0.000	0.000	0.000	0.000
43	A	61	ILE	0	-0.005	-0.014	37.390	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	ASP	-1	-0.838	-0.896	41.054	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	63	ASN	0	-0.023	-0.031	44.474	0.000	0.000	0.000	0.000	0.000	0.000
46	A	64	GLY	0	0.002	0.013	46.434	0.003	0.003	0.000	0.000	0.000	0.000
47	A	65	SER	0	-0.025	0.000	46.663	0.005	0.005	0.000	0.000	0.000	0.000
48	A	66	ASP	-1	-0.803	-0.872	48.037	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	67	LYS	1	0.828	0.909	45.204	0.051	0.051	0.000	0.000	0.000	0.000
50	A	68	THR	0	0.019	-0.008	39.260	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	69	VAL	0	-0.010	-0.005	37.570	0.003	0.003	0.000	0.000	0.000	0.000
52	A	70	ILE	0	0.003	-0.002	33.014	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	71	PRO	0	-0.026	0.000	33.028	0.002	0.002	0.000	0.000	0.000	0.000
54	A	72	LEU	0	-0.021	-0.017	28.480	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	73	HIS	0	0.045	0.017	22.973	0.010	0.010	0.000	0.000	0.000	0.000
56	A	74	GLY	0	0.027	0.009	23.891	0.007	0.007	0.000	0.000	0.000	0.000
57	A	75	TYR	0	0.044	0.002	13.279	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	76	THR	0	-0.098	-0.052	15.913	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	77	SER	0	-0.062	-0.016	18.933	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	78	SER	0	0.005	-0.030	22.572	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	79	ARG	1	0.842	0.902	25.365	0.198	0.198	0.000	0.000	0.000	0.000
62	A	80	TRP	0	0.012	0.003	27.590	0.004	0.004	0.000	0.000	0.000	0.000
63	A	81	ALA	0	-0.013	0.015	26.507	0.005	0.005	0.000	0.000	0.000	0.000
64	A	82	GLU	-1	-0.788	-0.906	28.180	-0.158	-0.158	0.000	0.000	0.000	0.000
65	A	83	HIS	0	-0.037	-0.017	25.468	0.016	0.016	0.000	0.000	0.000	0.000
66	A	84	TYR	0	0.043	0.006	25.101	0.006	0.006	0.000	0.000	0.000	0.000
67	A	85	MET	0	-0.036	0.006	28.992	0.012	0.012	0.000	0.000	0.000	0.000
68	A	86	ARG	1	0.908	0.959	31.833	0.152	0.152	0.000	0.000	0.000	0.000
69	A	87	PRO	0	-0.003	-0.002	33.544	0.009	0.009	0.000	0.000	0.000	0.000
70	A	88	VAL	0	0.004	0.005	33.688	0.009	0.009	0.000	0.000	0.000	0.000
71	A	89	ILE	0	-0.004	-0.001	33.340	0.007	0.007	0.000	0.000	0.000	0.000
72	A	90	GLU	-1	-0.847	-0.924	37.324	-0.086	-0.086	0.000	0.000	0.000	0.000
73	A	91	PHE	0	-0.005	-0.015	39.335	0.004	0.004	0.000	0.000	0.000	0.000
74	A	92	LEU	0	-0.008	-0.005	37.465	0.005	0.005	0.000	0.000	0.000	0.000
75	A	93	LEU	0	0.001	0.003	40.122	0.004	0.004	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.874	0.928	43.240	0.086	0.086	0.000	0.000	0.000	0.000
77	A	95	GLU	-1	-0.899	-0.931	43.999	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	96	GLY	0	0.000	0.015	46.132	0.004	0.004	0.000	0.000	0.000	0.000
79	A	97	TYR	0	-0.103	-0.065	42.783	0.003	0.003	0.000	0.000	0.000	0.000
80	A	98	ASN	0	0.026	0.008	42.915	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	99	VAL	0	-0.006	-0.005	36.949	0.000	0.000	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.012	0.009	34.763	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	101	ALA	0	0.017	0.001	32.828	0.000	0.000	0.000	0.000	0.000	0.000
84	A	102	PHE	0	0.009	-0.004	28.036	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	103	ASP	-1	-0.740	-0.853	25.072	-0.231	-0.231	0.000	0.000	0.000	0.000
86	A	104	PHE	0	0.013	0.003	23.028	0.012	0.012	0.000	0.000	0.000	0.000
87	A	105	ARG	1	0.820	0.849	20.596	0.124	0.124	0.000	0.000	0.000	0.000
88	A	106	ALA	0	-0.085	-0.039	17.663	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	107	HIS	0	0.013	0.018	19.002	-0.076	-0.076	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.023	0.012	21.374	0.028	0.028	0.000	0.000	0.000	0.000
91	A	109	LYS	1	0.815	0.886	23.523	0.165	0.165	0.000	0.000	0.000	0.000
92	A	110	SER	0	-0.008	0.008	24.263	0.019	0.019	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.039	0.038	23.008	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	112	GLY	0	0.028	0.005	21.321	0.004	0.004	0.000	0.000	0.000	0.000
95	A	113	LYS	1	0.886	0.931	16.108	0.232	0.232	0.000	0.000	0.000	0.000
96	A	114	TYR	0	-0.002	-0.037	14.120	0.034	0.034	0.000	0.000	0.000	0.000
97	A	115	THR	0	-0.020	-0.017	13.814	0.033	0.033	0.000	0.000	0.000	0.000
98	A	116	THR	0	0.035	0.027	14.307	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	117	VAL	0	0.008	0.002	15.219	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	118	GLY	0	-0.012	-0.006	17.630	0.031	0.031	0.000	0.000	0.000	0.000
101	A	119	ASP	-1	-0.944	-0.957	19.819	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	120	LYS	1	1.000	0.983	20.602	0.086	0.086	0.000	0.000	0.000	0.000
103	A	121	GLU	-1	-0.780	-0.867	20.383	-0.181	-0.181	0.000	0.000	0.000	0.000
104	A	122	ILE	0	-0.013	-0.011	24.396	0.000	0.000	0.000	0.000	0.000	0.000
105	A	123	LEU	0	0.001	-0.003	25.260	0.004	0.004	0.000	0.000	0.000	0.000
106	A	124	ASP	-1	-0.762	-0.868	24.653	-0.163	-0.163	0.000	0.000	0.000	0.000
107	A	125	LEU	0	0.006	0.007	28.062	0.003	0.003	0.000	0.000	0.000	0.000
108	A	126	LYS	1	0.883	0.935	30.730	0.051	0.051	0.000	0.000	0.000	0.000
109	A	127	ALA	0	0.014	0.020	30.979	0.005	0.005	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.006	0.007	32.324	0.001	0.001	0.000	0.000	0.000	0.000
111	A	129	VAL	0	0.001	-0.014	34.025	0.004	0.004	0.000	0.000	0.000	0.000
112	A	130	LYS	1	0.819	0.886	36.014	0.063	0.063	0.000	0.000	0.000	0.000
113	A	131	TRP	0	0.059	0.034	36.095	0.003	0.003	0.000	0.000	0.000	0.000
114	A	132	LEU	0	0.037	0.012	38.022	0.002	0.002	0.000	0.000	0.000	0.000
115	A	133	LYS	1	0.822	0.913	40.342	0.055	0.055	0.000	0.000	0.000	0.000
116	A	134	ASP	-1	-0.835	-0.900	40.003	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	135	ASN	0	-0.086	-0.044	40.070	0.003	0.003	0.000	0.000	0.000	0.000
118	A	136	TYR	0	-0.005	0.005	41.912	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	137	PRO	0	0.056	0.043	44.851	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	GLU	-1	-0.876	-0.961	46.268	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	139	LYS	1	0.812	0.908	44.809	0.064	0.064	0.000	0.000	0.000	0.000
122	A	140	SER	0	-0.015	-0.005	42.477	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	141	LYS	1	0.906	0.956	44.419	0.044	0.044	0.000	0.000	0.000	0.000
124	A	142	ARG	1	0.856	0.936	44.919	0.043	0.043	0.000	0.000	0.000	0.000
125	A	143	ILE	0	0.052	0.016	38.427	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.058	0.031	39.561	0.005	0.005	0.000	0.000	0.000	0.000
127	A	145	VAL	0	-0.047	-0.014	33.897	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	146	ILE	0	0.044	0.021	33.718	0.006	0.006	0.000	0.000	0.000	0.000
129	A	147	GLY	0	-0.004	0.013	30.331	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	148	PHE	0	0.032	0.008	28.372	0.008	0.008	0.000	0.000	0.000	0.000
131	A	149	SER	0	0.000	-0.014	23.590	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	150	MET	0	-0.044	-0.019	18.621	0.008	0.008	0.000	0.000	0.000	0.000
133	A	151	GLY	0	0.063	0.028	23.661	0.013	0.013	0.000	0.000	0.000	0.000
134	A	152	ALA	0	-0.051	-0.008	26.667	0.013	0.013	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.005	0.003	23.394	0.012	0.012	0.000	0.000	0.000	0.000
136	A	154	VAL	0	0.001	0.003	25.322	0.011	0.011	0.000	0.000	0.000	0.000
137	A	155	ALA	0	0.011	0.008	27.891	0.008	0.008	0.000	0.000	0.000	0.000
138	A	156	ILE	0	-0.012	-0.004	30.115	0.007	0.007	0.000	0.000	0.000	0.000
139	A	157	ARG	1	0.850	0.922	24.922	0.045	0.045	0.000	0.000	0.000	0.000
140	A	158	GLY	0	0.027	-0.007	30.861	0.005	0.005	0.000	0.000	0.000	0.000
141	A	159	LEU	0	-0.040	-0.006	32.984	0.004	0.004	0.000	0.000	0.000	0.000
142	A	160	SER	0	-0.014	0.011	33.791	0.007	0.007	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.829	-0.896	30.526	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.016	-0.007	33.661	0.000	0.000	0.000	0.000	0.000	0.000
145	A	163	LYS	1	0.931	0.976	36.460	0.033	0.033	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.881	-0.967	39.206	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	165	ILE	0	-0.029	0.012	35.077	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	166	CYS	0	-0.029	-0.013	39.525	0.004	0.004	0.000	0.000	0.000	0.000
149	A	167	CYS	0	-0.035	-0.003	40.377	0.002	0.002	0.000	0.000	0.000	0.000
150	A	168	GLY	0	0.049	0.011	36.598	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	169	VAL	0	-0.008	0.012	35.496	0.005	0.005	0.000	0.000	0.000	0.000
152	A	170	ALA	0	0.001	-0.011	31.681	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	171	ASP	-1	-0.803	-0.888	31.689	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	172	SER	0	-0.001	-0.035	28.100	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	173	PRO	0	0.011	0.004	27.134	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	174	PRO	0	0.001	-0.011	22.750	0.011	0.011	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.002	0.012	25.135	0.004	0.004	0.000	0.000	0.000	0.000
158	A	176	TYR	0	0.033	0.002	23.260	0.014	0.014	0.000	0.000	0.000	0.000
159	A	177	LEU	0	0.053	0.032	19.274	0.002	0.002	0.000	0.000	0.000	0.000
160	A	178	ASP	-1	-0.731	-0.852	17.477	0.092	0.092	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.864	0.939	17.762	-0.081	-0.081	0.000	0.000	0.000	0.000
162	A	180	THR	0	0.008	-0.010	19.963	0.001	0.001	0.000	0.000	0.000	0.000
163	A	181	GLY	0	0.028	0.012	16.344	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.020	-0.017	15.407	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	183	ARG	1	0.709	0.810	16.475	0.007	0.007	0.000	0.000	0.000	0.000
166	A	184	GLY	0	0.055	0.029	17.098	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	185	MET	0	0.013	-0.001	10.406	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	186	LYS	1	0.886	0.954	14.723	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	187	TYR	0	-0.047	-0.024	17.077	0.013	0.013	0.000	0.000	0.000	0.000
170	A	188	PHE	0	0.001	-0.009	11.999	-0.056	-0.056	0.000	0.000	0.000	0.000
171	A	189	ALA	0	-0.010	0.003	13.488	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	190	LYS	1	0.952	0.967	14.850	0.113	0.113	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.038	0.003	13.455	0.008	0.008	0.000	0.000	0.000	0.000
174	A	192	PRO	0	0.055	0.040	14.597	0.025	0.025	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.797	-0.912	10.469	-0.580	-0.580	0.000	0.000	0.000	0.000
176	A	194	TRP	0	0.015	-0.013	10.305	-0.336	-0.336	0.000	0.000	0.000	0.000
177	A	195	LEU	0	-0.025	-0.006	11.184	-0.211	-0.211	0.000	0.000	0.000	0.000
178	A	196	TYR	0	0.004	0.003	6.415	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	197	SER	0	0.010	-0.009	6.051	-0.290	-0.290	0.000	0.000	0.000	0.000
180	A	198	PHE	0	-0.039	-0.002	6.721	-0.680	-0.680	0.000	0.000	0.000	0.000
181	A	199	VAL	0	0.006	-0.006	9.458	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	200	LYS	1	0.848	0.921	4.126	-1.543	-1.246	0.000	-0.080	-0.217	0.001
183	A	201	PRO	0	0.022	0.015	5.014	0.591	0.591	0.000	0.000	0.000	0.000
184	A	202	PHE	0	0.036	0.010	7.021	0.536	0.536	0.000	0.000	0.000	0.000
185	A	203	SER	0	0.009	0.006	9.987	0.253	0.253	0.000	0.000	0.000	0.000
186	A	204	GLU	-1	-0.852	-0.926	5.410	2.656	2.764	-0.001	-0.002	-0.105	0.000
187	A	205	LEU	0	-0.010	0.025	9.163	0.185	0.185	0.000	0.000	0.000	0.000
188	A	206	PHE	0	-0.035	-0.002	10.528	0.112	0.112	0.000	0.000	0.000	0.000
189	A	207	SER	0	-0.074	-0.043	11.954	0.097	0.097	0.000	0.000	0.000	0.000
190	A	208	GLY	0	0.065	0.006	13.678	-0.054	-0.054	0.000	0.000	0.000	0.000
191	A	209	GLY	0	-0.077	-0.050	17.394	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	210	ARG	1	0.806	0.869	19.142	-0.133	-0.133	0.000	0.000	0.000	0.000
193	A	211	PRO	0	0.029	0.022	17.063	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	212	ILE	0	0.041	0.039	20.371	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	213	ASN	0	-0.022	-0.004	23.174	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	214	VAL	0	0.047	0.018	25.359	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	215	LEU	0	0.057	0.018	27.985	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	216	ASN	0	-0.006	0.017	30.265	0.001	0.001	0.000	0.000	0.000	0.000
199	A	217	TYR	0	-0.003	-0.017	28.435	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	218	THR	0	-0.086	-0.034	33.324	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	219	ASN	0	0.019	0.013	35.338	0.000	0.000	0.000	0.000	0.000	0.000
202	A	220	SER	0	-0.029	-0.041	35.307	0.001	0.001	0.000	0.000	0.000	0.000
203	A	221	ILE	0	-0.025	-0.001	33.954	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.917	0.962	38.281	0.010	0.010	0.000	0.000	0.000	0.000
205	A	223	LYS	1	0.836	0.932	40.000	0.037	0.037	0.000	0.000	0.000	0.000
206	A	224	PRO	0	0.034	0.025	40.805	0.000	0.000	0.000	0.000	0.000	0.000
207	A	225	LEU	0	-0.007	-0.004	35.006	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	226	PHE	0	0.015	0.016	38.136	0.003	0.003	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.002	-0.004	33.698	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	228	ILE	0	0.043	0.022	34.329	0.003	0.003	0.000	0.000	0.000	0.000
211	A	229	ILE	0	-0.003	-0.002	29.692	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.026	0.038	31.684	0.005	0.005	0.000	0.000	0.000	0.000
213	A	231	ARG	1	0.846	0.865	31.626	0.042	0.042	0.000	0.000	0.000	0.000
214	A	232	ARG	1	0.879	0.947	30.946	0.072	0.072	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.764	-0.866	26.247	-0.111	-0.111	0.000	0.000	0.000	0.000
216	A	234	THR	0	-0.031	-0.009	23.696	0.010	0.010	0.000	0.000	0.000	0.000
217	A	235	LEU	0	-0.019	-0.012	19.954	0.004	0.004	0.000	0.000	0.000	0.000
218	A	236	VAL	0	-0.041	-0.003	23.370	0.020	0.020	0.000	0.000	0.000	0.000
219	A	237	LYS	1	0.867	0.927	26.332	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	238	VAL	0	0.078	0.028	28.736	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	GLU	-1	-0.785	-0.893	31.315	0.000	0.000	0.000	0.000	0.000	0.000
222	A	240	GLU	-1	-0.805	-0.860	25.791	0.005	0.005	0.000	0.000	0.000	0.000
223	A	241	VAL	0	0.033	0.009	30.440	0.002	0.002	0.000	0.000	0.000	0.000
224	A	242	GLN	0	-0.025	-0.006	32.593	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	243	GLU	-1	-0.792	-0.876	32.725	0.017	0.017	0.000	0.000	0.000	0.000
226	A	244	PHE	0	-0.021	-0.022	31.562	0.001	0.001	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.006	-0.009	34.513	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.804	-0.893	37.841	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	247	ARG	1	0.859	0.904	32.505	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	248	ASN	0	-0.027	-0.035	37.316	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	249	LYS	1	0.844	0.918	39.287	0.006	0.006	0.000	0.000	0.000	0.000
232	A	250	HIS	0	-0.071	-0.027	42.065	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	VAL	0	-0.052	-0.025	40.863	0.001	0.001	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.056	-0.034	40.052	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	253	PRO	0	0.009	0.007	43.560	0.000	0.000	0.000	0.000	0.000	0.000
236	A	254	ASN	0	-0.029	-0.009	44.543	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	VAL	0	-0.010	0.011	38.749	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	256	GLU	-1	-0.819	-0.895	40.728	-0.035	-0.035	0.000	0.000	0.000	0.000
239	A	257	LEU	0	-0.008	-0.013	36.280	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	258	TRP	0	-0.029	0.001	38.347	0.000	0.000	0.000	0.000	0.000	0.000
241	A	259	VAL	0	0.005	-0.004	35.961	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	260	THR	0	0.017	-0.003	35.274	0.001	0.001	0.000	0.000	0.000	0.000
243	A	261	ASP	-1	-0.778	-0.864	36.011	-0.045	-0.045	0.000	0.000	0.000	0.000
244	A	262	ALA	0	-0.005	0.007	33.421	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	263	PRO	0	0.001	-0.015	28.544	0.004	0.004	0.000	0.000	0.000	0.000
246	A	264	HIS	0	0.005	-0.002	24.315	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	265	VAL	0	-0.060	-0.029	26.401	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	266	ARG	1	0.914	0.953	25.549	0.181	0.181	0.000	0.000	0.000	0.000
249	A	267	THR	0	0.046	0.033	31.352	0.005	0.005	0.000	0.000	0.000	0.000
250	A	268	ILE	0	0.001	0.017	33.225	0.003	0.003	0.000	0.000	0.000	0.000
251	A	269	GLN	0	0.023	0.017	31.280	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	270	VAL	0	-0.056	-0.031	33.782	0.001	0.001	0.000	0.000	0.000	0.000
253	A	271	PHE	0	0.010	0.001	36.515	0.005	0.005	0.000	0.000	0.000	0.000
254	A	272	PRO	0	0.015	0.022	38.839	0.002	0.002	0.000	0.000	0.000	0.000
255	A	273	GLU	-1	-0.872	-0.946	40.050	-0.070	-0.070	0.000	0.000	0.000	0.000
256	A	274	GLU	-1	-0.828	-0.910	41.952	-0.050	-0.050	0.000	0.000	0.000	0.000
257	A	275	TRP	0	-0.033	-0.041	35.205	0.001	0.001	0.000	0.000	0.000	0.000
258	A	276	LYS	1	0.873	0.937	39.684	0.093	0.093	0.000	0.000	0.000	0.000
259	A	277	SER	0	-0.029	0.004	42.287	0.002	0.002	0.000	0.000	0.000	0.000
260	A	278	ARG	1	0.939	0.958	42.348	0.048	0.048	0.000	0.000	0.000	0.000
261	A	279	VAL	0	0.003	-0.010	38.540	0.002	0.002	0.000	0.000	0.000	0.000
262	A	280	GLY	0	0.015	0.012	41.853	0.001	0.001	0.000	0.000	0.000	0.000
263	A	281	GLU	-1	-0.907	-0.950	44.755	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	282	PHE	0	-0.037	-0.021	40.372	0.002	0.002	0.000	0.000	0.000	0.000
265	A	283	LEU	0	-0.012	-0.014	40.248	0.001	0.001	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.943	0.979	44.257	0.045	0.045	0.000	0.000	0.000	0.000
267	A	285	ARG	1	0.788	0.881	46.038	0.039	0.039	0.000	0.000	0.000	0.000
268	A	286	TRP	0	-0.018	-0.016	43.874	0.004	0.004	0.000	0.000	0.000	0.000
269	A	287	MET	0	-0.039	-0.011	42.774	0.001	0.001	0.000	0.000	0.000	0.000
270	A	288	GLY	0	0.004	0.014	46.495	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:HIS)