FMO DATABASE

FMODB ID: R8848

Calculation Name: 5AOO-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AOO

Chain ID: C

ChEMBL ID:

UniProt ID: O91464

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2167026.704819
FMO2-HF: Nuclear repulsion	2083958.149805
FMO2-HF: Total energy	-83068.555014
FMO2-MP2: Total energy	-83311.326284

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(C:1:HIS)

Summations of interaction energy for fragment #1(C:1: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.
-0.099	3.499	0.067	-1.435	-2.23	0.005

Interaction energy analysis for fragmet #1(C:1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.034

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	C	3	LYS	1	0.930	0.969	3.385	-1.848	1.560	0.067	-1.407	-2.067	0.005
4	C	4	THR	0	0.030	0.017	4.568	0.927	1.117	0.000	-0.028	-0.163	0.000
5	C	5	ARG	1	0.937	0.966	7.004	0.830	0.830	0.000	0.000	0.000	0.000
6	C	6	ALA	0	0.035	0.033	10.044	0.236	0.236	0.000	0.000	0.000	0.000
7	C	7	VAL	0	0.010	-0.007	12.740	-0.003	-0.003	0.000	0.000	0.000	0.000
8	C	8	PRO	0	-0.002	-0.007	16.411	0.006	0.006	0.000	0.000	0.000	0.000
9	C	9	GLY	0	0.087	0.042	19.786	0.035	0.035	0.000	0.000	0.000	0.000
10	C	10	ALA	0	-0.038	-0.008	15.952	0.034	0.034	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.013	0.008	17.784	0.007	0.007	0.000	0.000	0.000	0.000
12	C	12	THR	0	-0.085	-0.044	19.614	0.058	0.058	0.000	0.000	0.000	0.000
13	C	13	PHE	0	0.025	0.010	22.183	-0.002	-0.002	0.000	0.000	0.000	0.000
14	C	14	GLY	0	0.007	-0.005	24.917	-0.003	-0.003	0.000	0.000	0.000	0.000
15	C	15	SER	0	-0.012	-0.008	27.249	0.005	0.005	0.000	0.000	0.000	0.000
16	C	16	ALA	0	-0.009	0.000	29.297	0.016	0.016	0.000	0.000	0.000	0.000
17	C	17	VAL	0	-0.039	-0.008	22.928	-0.007	-0.007	0.000	0.000	0.000	0.000
18	C	18	ALA	0	0.006	0.000	24.371	0.020	0.020	0.000	0.000	0.000	0.000
19	C	19	GLY	0	-0.031	-0.013	20.895	-0.018	-0.018	0.000	0.000	0.000	0.000
20	C	20	GLN	0	-0.026	-0.015	19.859	-0.057	-0.057	0.000	0.000	0.000	0.000
21	C	21	GLU	-1	-0.850	-0.920	21.914	-0.137	-0.137	0.000	0.000	0.000	0.000
22	C	22	LEU	0	0.012	0.003	21.048	0.011	0.011	0.000	0.000	0.000	0.000
23	C	23	PRO	0	-0.012	-0.013	21.393	-0.001	-0.001	0.000	0.000	0.000	0.000
24	C	24	LEU	0	-0.002	0.003	24.515	0.014	0.014	0.000	0.000	0.000	0.000
25	C	25	CYS	0	-0.015	-0.012	27.181	0.005	0.005	0.000	0.000	0.000	0.000
26	C	26	GLY	0	0.016	0.017	26.443	0.003	0.003	0.000	0.000	0.000	0.000
27	C	27	VAL	0	-0.016	-0.009	27.368	0.019	0.019	0.000	0.000	0.000	0.000
28	C	28	ARG	1	0.947	0.972	30.155	-0.122	-0.122	0.000	0.000	0.000	0.000
29	C	29	ALA	0	0.029	0.019	31.364	0.001	0.001	0.000	0.000	0.000	0.000
30	C	30	TYR	0	-0.008	-0.021	34.547	0.004	0.004	0.000	0.000	0.000	0.000
31	C	31	TYR	0	0.008	0.016	37.409	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	32	PRO	0	0.040	0.009	40.090	0.004	0.004	0.000	0.000	0.000	0.000
33	C	33	PRO	0	0.009	-0.002	43.856	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	34	ASN	0	-0.020	-0.014	42.742	-0.004	-0.004	0.000	0.000	0.000	0.000
35	C	35	ALA	0	0.021	0.006	46.921	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	36	TYR	0	-0.005	0.009	48.433	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	37	ILE	0	-0.020	-0.002	47.862	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	38	PRO	0	-0.002	0.004	50.835	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	39	ALA	0	-0.013	-0.024	52.020	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	40	GLN	0	0.028	0.025	45.181	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	41	VAL	0	-0.016	0.008	47.495	0.001	0.001	0.000	0.000	0.000	0.000
42	C	42	ARG	1	0.811	0.883	43.970	0.010	0.010	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.806	-0.900	43.737	-0.051	-0.051	0.000	0.000	0.000	0.000
44	C	44	TRP	0	0.019	-0.001	43.174	0.003	0.003	0.000	0.000	0.000	0.000
45	C	45	LEU	0	-0.018	-0.011	47.425	0.000	0.000	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.792	-0.897	48.259	-0.021	-0.021	0.000	0.000	0.000	0.000
47	C	47	PHE	0	-0.028	-0.025	47.970	0.002	0.002	0.000	0.000	0.000	0.000
48	C	48	ALA	0	-0.007	-0.004	51.875	0.001	0.001	0.000	0.000	0.000	0.000
49	C	49	HIS	0	0.033	0.018	53.707	0.001	0.001	0.000	0.000	0.000	0.000
50	C	50	ARG	1	0.871	0.952	55.235	0.025	0.025	0.000	0.000	0.000	0.000
51	C	51	PRO	0	0.014	0.004	57.653	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	52	GLY	0	-0.008	-0.011	60.406	0.000	0.000	0.000	0.000	0.000	0.000
53	C	53	LEU	0	-0.050	-0.015	61.304	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	54	MET	0	-0.024	-0.009	62.474	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	55	ALA	0	-0.003	0.001	64.066	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	56	THR	0	-0.007	-0.006	67.771	0.001	0.001	0.000	0.000	0.000	0.000
57	C	57	VAL	0	-0.023	-0.002	71.097	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	58	PRO	0	0.002	-0.005	73.566	0.001	0.001	0.000	0.000	0.000	0.000
59	C	59	TRP	0	-0.004	0.001	77.326	0.000	0.000	0.000	0.000	0.000	0.000
60	C	60	THR	0	-0.024	-0.066	80.218	0.001	0.001	0.000	0.000	0.000	0.000
61	C	61	MET	0	-0.041	-0.021	83.995	0.000	0.000	0.000	0.000	0.000	0.000
62	C	62	ALA	0	-0.045	-0.008	86.803	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	ASP	-1	-0.794	-0.860	81.827	-0.027	-0.027	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.899	-0.960	84.847	-0.025	-0.025	0.000	0.000	0.000	0.000
65	C	65	PRO	0	-0.031	-0.035	84.114	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	66	ALA	0	-0.068	-0.047	81.100	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	GLU	-1	-0.807	-0.873	79.926	-0.034	-0.034	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.878	0.925	73.286	0.040	0.040	0.000	0.000	0.000	0.000
69	C	69	LEU	0	-0.007	-0.001	75.665	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	70	GLY	0	0.010	0.002	71.734	0.000	0.000	0.000	0.000	0.000	0.000
71	C	71	ILE	0	-0.042	-0.035	68.373	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	PHE	0	-0.003	0.013	62.252	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	73	PRO	0	0.049	0.029	61.327	0.001	0.001	0.000	0.000	0.000	0.000
74	C	74	VAL	0	-0.002	-0.009	58.822	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	SER	0	0.033	0.007	56.790	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	76	PRO	0	0.022	0.009	52.877	0.003	0.003	0.000	0.000	0.000	0.000
77	C	77	SER	0	-0.031	-0.011	55.026	0.001	0.001	0.000	0.000	0.000	0.000
78	C	78	ALA	0	-0.002	0.005	57.826	0.002	0.002	0.000	0.000	0.000	0.000
79	C	79	ILE	0	-0.021	-0.013	54.887	0.001	0.001	0.000	0.000	0.000	0.000
80	C	80	ALA	0	-0.013	-0.008	52.676	0.001	0.001	0.000	0.000	0.000	0.000
81	C	81	GLY	0	0.021	-0.005	54.294	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	82	THR	0	-0.038	-0.009	57.035	0.001	0.001	0.000	0.000	0.000	0.000
83	C	83	GLY	0	0.042	0.031	58.096	0.002	0.002	0.000	0.000	0.000	0.000
84	C	84	ALA	0	-0.012	0.010	58.501	0.002	0.002	0.000	0.000	0.000	0.000
85	C	85	PRO	0	0.026	0.017	54.789	-0.003	-0.003	0.000	0.000	0.000	0.000
86	C	86	ILE	0	0.018	0.014	53.610	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	87	SER	0	-0.047	-0.014	53.346	-0.004	-0.004	0.000	0.000	0.000	0.000
88	C	88	TYR	0	0.034	0.022	47.107	-0.005	-0.005	0.000	0.000	0.000	0.000
89	C	89	VAL	0	0.003	0.003	48.534	-0.004	-0.004	0.000	0.000	0.000	0.000
90	C	90	ILE	0	-0.017	-0.017	48.596	-0.004	-0.004	0.000	0.000	0.000	0.000
91	C	91	SER	0	-0.045	-0.032	48.932	-0.005	-0.005	0.000	0.000	0.000	0.000
92	C	92	LEU	0	0.013	0.024	44.539	-0.005	-0.005	0.000	0.000	0.000	0.000
93	C	93	PHE	0	-0.052	-0.023	41.836	-0.006	-0.006	0.000	0.000	0.000	0.000
94	C	94	SER	0	0.035	0.019	42.609	0.000	0.000	0.000	0.000	0.000	0.000
95	C	95	GLN	0	-0.027	-0.021	44.801	0.002	0.002	0.000	0.000	0.000	0.000
96	C	96	TRP	0	0.033	0.022	47.106	0.002	0.002	0.000	0.000	0.000	0.000
97	C	97	ARG	1	0.876	0.920	47.739	0.061	0.061	0.000	0.000	0.000	0.000
98	C	98	GLY	0	0.042	0.029	52.032	0.001	0.001	0.000	0.000	0.000	0.000
99	C	99	GLU	-1	-0.826	-0.887	54.819	-0.045	-0.045	0.000	0.000	0.000	0.000
100	C	100	LEU	0	-0.037	-0.005	55.959	0.000	0.000	0.000	0.000	0.000	0.000
101	C	101	ALA	0	0.002	-0.001	59.342	0.001	0.001	0.000	0.000	0.000	0.000
102	C	102	ALA	0	0.014	0.005	62.105	0.000	0.000	0.000	0.000	0.000	0.000
103	C	103	HIS	1	0.795	0.860	61.959	0.030	0.030	0.000	0.000	0.000	0.000
104	C	104	LEU	0	-0.011	0.000	67.091	0.000	0.000	0.000	0.000	0.000	0.000
105	C	105	LEU	0	0.010	0.014	70.307	0.001	0.001	0.000	0.000	0.000	0.000
106	C	106	PHE	0	0.037	0.007	71.956	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	107	THR	0	-0.076	-0.042	74.084	0.001	0.001	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.057	0.014	76.892	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	109	SER	0	-0.024	-0.005	80.685	0.001	0.001	0.000	0.000	0.000	0.000
110	C	110	ALA	0	0.042	0.016	83.764	0.000	0.000	0.000	0.000	0.000	0.000
111	C	111	GLN	0	-0.055	-0.037	84.572	0.001	0.001	0.000	0.000	0.000	0.000
112	C	112	HIS	0	0.000	0.002	83.854	0.000	0.000	0.000	0.000	0.000	0.000
113	C	113	TYR	0	-0.017	-0.004	84.903	0.000	0.000	0.000	0.000	0.000	0.000
114	C	114	GLY	0	0.073	0.032	84.372	0.000	0.000	0.000	0.000	0.000	0.000
115	C	115	ARG	1	0.752	0.862	81.176	0.021	0.021	0.000	0.000	0.000	0.000
116	C	116	LEU	0	0.046	0.051	76.413	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	117	VAL	0	-0.036	-0.035	75.388	0.001	0.001	0.000	0.000	0.000	0.000
118	C	118	VAL	0	0.011	0.023	69.616	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	119	CYS	0	-0.033	-0.018	71.339	0.001	0.001	0.000	0.000	0.000	0.000
120	C	120	TYR	0	0.003	-0.020	62.038	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	121	THR	0	0.020	0.011	67.560	0.001	0.001	0.000	0.000	0.000	0.000
122	C	122	PRO	0	0.010	-0.007	63.748	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	123	ALA	0	-0.022	-0.002	60.868	0.000	0.000	0.000	0.000	0.000	0.000
124	C	124	ALA	0	0.048	0.027	62.974	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PRO	0	-0.008	-0.015	64.840	0.000	0.000	0.000	0.000	0.000	0.000
126	C	126	GLN	0	-0.031	-0.011	65.862	0.001	0.001	0.000	0.000	0.000	0.000
127	C	127	PRO	0	0.001	0.014	67.919	0.000	0.000	0.000	0.000	0.000	0.000
128	C	128	PRO	0	-0.031	-0.008	69.381	0.001	0.001	0.000	0.000	0.000	0.000
129	C	129	SER	0	-0.024	-0.037	72.651	0.001	0.001	0.000	0.000	0.000	0.000
130	C	130	THR	0	0.001	-0.014	75.703	0.001	0.001	0.000	0.000	0.000	0.000
131	C	131	MET	0	0.045	0.050	76.796	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	132	GLN	0	0.006	-0.012	77.387	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	133	GLU	-1	-0.874	-0.910	74.279	-0.042	-0.042	0.000	0.000	0.000	0.000
134	C	134	ALA	0	0.029	0.002	72.955	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	MET	0	-0.023	0.006	72.986	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.897	0.964	73.762	0.040	0.040	0.000	0.000	0.000	0.000
137	C	137	GLY	0	-0.021	0.000	70.241	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	138	THR	0	-0.025	-0.010	67.303	0.002	0.002	0.000	0.000	0.000	0.000
139	C	139	TYR	0	0.007	0.000	69.740	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	THR	0	-0.022	-0.020	72.156	0.001	0.001	0.000	0.000	0.000	0.000
141	C	141	VAL	0	-0.017	0.000	74.077	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	TRP	0	0.005	-0.006	74.590	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	ASP	-1	-0.815	-0.900	77.582	-0.019	-0.019	0.000	0.000	0.000	0.000
144	C	144	VAL	0	0.014	0.007	78.007	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	ASN	0	-0.080	-0.035	79.680	0.001	0.001	0.000	0.000	0.000	0.000
146	C	146	ALA	0	0.025	0.004	78.627	0.001	0.001	0.000	0.000	0.000	0.000
147	C	147	ALA	0	-0.016	0.004	74.378	0.001	0.001	0.000	0.000	0.000	0.000
148	C	148	SER	0	0.005	-0.001	73.789	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	149	THR	0	0.008	-0.006	69.106	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	150	LEU	0	-0.028	0.013	71.134	0.001	0.001	0.000	0.000	0.000	0.000
151	C	151	GLU	-1	-0.817	-0.892	65.819	-0.027	-0.027	0.000	0.000	0.000	0.000
152	C	152	PHE	0	-0.009	-0.017	66.660	0.000	0.000	0.000	0.000	0.000	0.000
153	C	153	THR	0	-0.012	-0.007	62.305	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	154	ILE	0	0.002	0.001	61.738	0.000	0.000	0.000	0.000	0.000	0.000
155	C	155	PRO	0	0.010	0.001	61.053	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	156	PHE	0	-0.001	0.006	53.064	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	157	ILE	0	-0.042	-0.022	58.280	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	158	SER	0	0.018	-0.001	54.684	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	159	ASN	0	-0.029	-0.012	55.204	0.002	0.002	0.000	0.000	0.000	0.000
160	C	160	SER	0	-0.027	-0.036	51.367	-0.003	-0.003	0.000	0.000	0.000	0.000
161	C	161	TYR	0	0.001	0.000	49.445	0.003	0.003	0.000	0.000	0.000	0.000
162	C	162	TRP	0	0.000	-0.007	45.888	0.001	0.001	0.000	0.000	0.000	0.000
163	C	163	LYS	1	0.784	0.922	50.081	0.071	0.071	0.000	0.000	0.000	0.000
164	C	164	THR	0	0.010	-0.016	47.842	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	165	VAL	0	-0.053	-0.023	48.286	0.005	0.005	0.000	0.000	0.000	0.000
166	C	166	ASP	-1	-0.798	-0.898	48.830	-0.101	-0.101	0.000	0.000	0.000	0.000
167	C	167	VAL	0	0.006	-0.002	50.527	0.003	0.003	0.000	0.000	0.000	0.000
168	C	168	ASN	0	-0.073	-0.048	49.998	0.003	0.003	0.000	0.000	0.000	0.000
169	C	169	ASN	0	0.008	0.015	52.421	0.004	0.004	0.000	0.000	0.000	0.000
170	C	170	PRO	0	0.001	0.021	54.099	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	ASP	-1	-0.890	-0.958	56.376	-0.073	-0.073	0.000	0.000	0.000	0.000
172	C	172	ALA	0	0.040	0.029	54.185	0.001	0.001	0.000	0.000	0.000	0.000
173	C	173	LEU	0	0.037	0.002	55.780	0.002	0.002	0.000	0.000	0.000	0.000
174	C	174	LEU	0	-0.019	-0.005	49.811	0.002	0.002	0.000	0.000	0.000	0.000
175	C	175	SER	0	-0.028	-0.012	52.136	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	176	THR	0	0.051	0.026	54.057	0.003	0.003	0.000	0.000	0.000	0.000
177	C	177	THR	0	-0.005	-0.001	57.253	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	178	GLY	0	0.019	0.018	59.508	0.002	0.002	0.000	0.000	0.000	0.000
179	C	179	TYR	0	-0.044	-0.008	62.788	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	180	VAL	0	0.017	0.012	64.543	0.001	0.001	0.000	0.000	0.000	0.000
181	C	181	SER	0	-0.015	-0.005	67.008	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	ILE	0	-0.006	-0.001	70.293	0.001	0.001	0.000	0.000	0.000	0.000
183	C	183	TRP	0	-0.006	-0.014	73.316	0.000	0.000	0.000	0.000	0.000	0.000
184	C	184	VAL	0	0.027	0.024	77.145	0.001	0.001	0.000	0.000	0.000	0.000
185	C	185	GLN	0	-0.020	-0.038	79.499	0.000	0.000	0.000	0.000	0.000	0.000
186	C	186	ASN	0	-0.049	-0.042	81.956	0.001	0.001	0.000	0.000	0.000	0.000
187	C	187	PRO	0	0.088	0.038	84.077	0.000	0.000	0.000	0.000	0.000	0.000
188	C	188	LEU	0	-0.031	0.017	82.938	0.001	0.001	0.000	0.000	0.000	0.000
189	C	189	VAL	0	0.010	-0.006	85.463	0.000	0.000	0.000	0.000	0.000	0.000
190	C	190	GLY	0	0.056	0.012	87.830	0.000	0.000	0.000	0.000	0.000	0.000
191	C	191	PRO	0	-0.032	0.004	90.239	0.000	0.000	0.000	0.000	0.000	0.000
192	C	192	HIS	0	0.073	0.018	92.652	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	193	THR	0	-0.068	-0.042	93.226	0.001	0.001	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.001	0.027	88.824	0.000	0.000	0.000	0.000	0.000	0.000
195	C	195	PRO	0	-0.012	-0.015	85.368	0.000	0.000	0.000	0.000	0.000	0.000
196	C	196	ALA	0	0.044	0.023	87.243	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	SER	0	0.006	0.000	82.288	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	198	ALA	0	-0.039	-0.013	80.225	0.001	0.001	0.000	0.000	0.000	0.000
199	C	199	LEU	0	-0.005	0.008	75.414	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	200	VAL	0	0.003	0.013	72.318	0.001	0.001	0.000	0.000	0.000	0.000
201	C	201	GLN	0	0.006	0.013	69.644	-0.003	-0.003	0.000	0.000	0.000	0.000
202	C	202	ALA	0	0.034	0.009	67.654	0.001	0.001	0.000	0.000	0.000	0.000
203	C	203	PHE	0	0.003	-0.005	64.049	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	204	ILE	0	-0.030	-0.019	59.950	0.000	0.000	0.000	0.000	0.000	0.000
205	C	205	SER	0	0.006	0.004	58.427	0.001	0.001	0.000	0.000	0.000	0.000
206	C	206	ALA	0	0.001	0.000	54.645	-0.002	-0.002	0.000	0.000	0.000	0.000
207	C	207	GLY	0	0.064	0.038	56.669	0.003	0.003	0.000	0.000	0.000	0.000
208	C	208	GLU	-1	-0.893	-0.967	55.246	-0.031	-0.031	0.000	0.000	0.000	0.000
209	C	209	SER	0	-0.045	-0.044	53.474	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	210	PHE	0	-0.031	-0.001	51.627	-0.004	-0.004	0.000	0.000	0.000	0.000
211	C	211	ASN	0	-0.001	-0.005	47.595	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	212	VAL	0	0.048	0.017	46.035	-0.002	-0.002	0.000	0.000	0.000	0.000
213	C	213	ARG	1	0.844	0.924	42.265	0.098	0.098	0.000	0.000	0.000	0.000
214	C	214	LEU	0	0.007	-0.010	38.699	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	215	MET	0	0.032	0.029	35.805	0.004	0.004	0.000	0.000	0.000	0.000
216	C	216	GLN	0	-0.043	-0.021	40.137	-0.014	-0.014	0.000	0.000	0.000	0.000
217	C	217	ASN	0	-0.009	-0.004	42.080	0.004	0.004	0.000	0.000	0.000	0.000
218	C	218	PRO	0	-0.002	-0.012	43.530	0.000	0.000	0.000	0.000	0.000	0.000
219	C	219	ALA	0	-0.012	-0.002	47.166	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.035	0.005	49.123	0.000	0.000	0.000	0.000	0.000	0.000

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