FMO DATABASE

FMODB ID: 496LN

Calculation Name: 1YI8-B-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1YI8

Chain ID: B

ChEMBL ID:
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UniProt ID: Q9RVD6

Base Structure: X-ray

Registration Date: 2023-06-22

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4764478.44206
FMO2-HF: Nuclear repulsion	4639294.492546
FMO2-HF: Total energy	-125183.949514
FMO2-MP2: Total energy	-125554.350981

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(B:21:ALA)

Summations of interaction energy for fragment #1(B:21:ALA)

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.
-9.593	-5.306	6.616	-4.925	-5.978	-0.039

Interaction energy analysis for fragmet #1(B:21:ALA)

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 : 0.002

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	B	23	PRO	0	-0.048	-0.006	3.892	-0.357	1.336	-0.014	-0.950	-0.729	0.000
4	B	24	ARG	1	0.873	0.934	4.522	-0.204	-0.120	-0.001	-0.010	-0.072	0.000
5	B	25	VAL	0	-0.022	-0.020	6.816	-0.016	-0.016	0.000	0.000	0.000	0.000
6	B	26	LEU	0	-0.003	0.020	8.677	0.060	0.060	0.000	0.000	0.000	0.000
7	B	27	THR	0	-0.027	-0.017	11.922	-0.024	-0.024	0.000	0.000	0.000	0.000
8	B	28	GLY	0	0.062	0.017	14.372	0.021	0.021	0.000	0.000	0.000	0.000
9	B	29	ASP	-1	-0.828	-0.856	17.439	-0.123	-0.123	0.000	0.000	0.000	0.000
10	B	30	ARG	1	0.849	0.914	20.941	0.059	0.059	0.000	0.000	0.000	0.000
11	B	31	PRO	0	0.011	0.025	23.143	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	32	THR	0	-0.030	-0.025	25.502	0.003	0.003	0.000	0.000	0.000	0.000
13	B	33	GLY	0	0.003	-0.005	27.636	0.003	0.003	0.000	0.000	0.000	0.000
14	B	34	ALA	0	0.009	0.023	26.084	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	35	LEU	0	0.009	0.013	20.402	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	36	HIS	0	0.017	0.001	24.758	0.002	0.002	0.000	0.000	0.000	0.000
17	B	37	LEU	0	0.058	0.013	24.304	-0.010	-0.010	0.000	0.000	0.000	0.000
18	B	38	GLY	0	0.038	0.014	24.380	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	39	HIS	0	0.023	0.021	21.097	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	40	LEU	0	-0.002	0.005	19.872	-0.019	-0.019	0.000	0.000	0.000	0.000
21	B	41	ALA	0	0.018	-0.002	19.524	-0.021	-0.021	0.000	0.000	0.000	0.000
22	B	42	GLY	0	0.004	0.007	20.141	-0.015	-0.015	0.000	0.000	0.000	0.000
23	B	43	SER	0	-0.038	-0.015	16.571	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	44	LEU	0	0.013	0.014	15.452	-0.034	-0.034	0.000	0.000	0.000	0.000
25	B	45	GLN	0	0.020	0.012	14.902	-0.024	-0.024	0.000	0.000	0.000	0.000
26	B	46	ASN	0	-0.063	-0.035	12.735	-0.064	-0.064	0.000	0.000	0.000	0.000
27	B	47	ARG	1	0.836	0.882	11.104	0.091	0.091	0.000	0.000	0.000	0.000
28	B	48	VAL	0	0.021	0.004	10.044	-0.066	-0.066	0.000	0.000	0.000	0.000
29	B	49	ARG	1	0.919	0.971	10.081	0.314	0.314	0.000	0.000	0.000	0.000
30	B	50	LEU	0	-0.008	-0.020	6.839	-0.178	-0.178	0.000	0.000	0.000	0.000
31	B	51	GLN	0	0.011	0.008	5.507	-0.040	-0.040	0.000	0.000	0.000	0.000
32	B	52	ASP	-1	-0.809	-0.889	4.396	-0.729	-0.592	-0.001	-0.028	-0.108	0.000
33	B	53	GLU	-1	-0.846	-0.878	2.595	-7.485	-5.098	0.608	-1.240	-1.755	-0.014
34	B	54	ALA	0	-0.030	-0.030	2.460	-1.346	-1.594	5.204	-2.915	-2.042	-0.019
35	B	55	GLU	-1	-0.781	-0.858	2.943	0.176	0.383	0.815	0.221	-1.243	-0.006
36	B	56	LEU	0	-0.034	-0.004	3.859	-0.140	-0.113	0.005	-0.003	-0.029	0.000
37	B	57	PHE	0	0.009	0.006	7.172	0.088	0.088	0.000	0.000	0.000	0.000
38	B	58	VAL	0	-0.022	-0.017	10.456	-0.046	-0.046	0.000	0.000	0.000	0.000
39	B	59	LEU	0	0.012	0.008	13.736	0.024	0.024	0.000	0.000	0.000	0.000
40	B	60	LEU	0	0.050	0.024	16.857	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	61	ALA	0	-0.013	0.001	20.084	0.011	0.011	0.000	0.000	0.000	0.000
42	B	62	ASP	-1	-0.805	-0.921	22.021	-0.011	-0.011	0.000	0.000	0.000	0.000
43	B	63	VAL	0	0.040	0.018	24.966	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	64	GLN	0	0.020	0.002	22.041	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	65	ALA	0	0.006	0.026	26.203	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	66	LEU	0	0.051	0.018	28.155	0.001	0.001	0.000	0.000	0.000	0.000
47	B	67	THR	0	-0.108	-0.065	29.030	0.001	0.001	0.000	0.000	0.000	0.000
48	B	68	ASP	-1	-0.818	-0.899	31.619	-0.040	-0.040	0.000	0.000	0.000	0.000
49	B	69	HIS	0	0.008	0.020	31.727	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	70	PHE	0	-0.014	0.008	33.783	0.002	0.002	0.000	0.000	0.000	0.000
51	B	71	ASP	-1	-0.844	-0.908	35.417	-0.019	-0.019	0.000	0.000	0.000	0.000
52	B	72	ARG	1	0.763	0.868	34.252	0.027	0.027	0.000	0.000	0.000	0.000
53	B	73	PRO	0	0.066	0.023	33.058	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	74	GLU	-1	-0.796	-0.864	32.276	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	75	GLN	0	0.056	0.035	31.910	0.001	0.001	0.000	0.000	0.000	0.000
56	B	76	VAL	0	-0.030	-0.002	27.562	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	77	ARG	1	0.823	0.870	28.063	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	78	GLU	-1	-0.931	-0.969	28.370	-0.013	-0.013	0.000	0.000	0.000	0.000
59	B	79	ASN	0	-0.057	-0.057	26.998	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	80	VAL	0	-0.002	0.008	22.970	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	81	LEU	0	0.041	0.011	22.810	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	82	ALA	0	0.002	0.015	23.614	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	83	VAL	0	-0.004	-0.008	20.297	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	84	ALA	0	0.018	0.017	19.026	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	85	LEU	0	0.014	0.013	19.051	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	86	ASP	-1	-0.785	-0.886	20.744	-0.060	-0.060	0.000	0.000	0.000	0.000
67	B	87	TYR	0	-0.071	-0.078	15.840	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	88	LEU	0	0.001	0.018	15.446	-0.018	-0.018	0.000	0.000	0.000	0.000
69	B	89	ALA	0	0.011	0.008	17.454	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	90	ALA	0	-0.019	-0.018	17.543	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	91	GLY	0	-0.043	-0.026	15.550	-0.015	-0.015	0.000	0.000	0.000	0.000
72	B	92	LEU	0	-0.068	-0.032	11.546	-0.033	-0.033	0.000	0.000	0.000	0.000
73	B	93	ASP	-1	-0.787	-0.901	9.786	0.019	0.019	0.000	0.000	0.000	0.000
74	B	94	PRO	0	0.009	-0.017	10.321	0.013	0.013	0.000	0.000	0.000	0.000
75	B	95	GLN	0	-0.091	-0.042	9.946	0.050	0.050	0.000	0.000	0.000	0.000
76	B	96	LYS	1	0.781	0.896	5.859	0.475	0.475	0.000	0.000	0.000	0.000
77	B	97	THR	0	-0.081	-0.039	6.181	-0.038	-0.038	0.000	0.000	0.000	0.000
78	B	98	THR	0	-0.011	-0.003	8.852	0.048	0.048	0.000	0.000	0.000	0.000
79	B	99	CYS	0	-0.010	0.001	11.308	-0.039	-0.039	0.000	0.000	0.000	0.000
80	B	100	VAL	0	-0.022	-0.008	14.286	0.019	0.019	0.000	0.000	0.000	0.000
81	B	101	VAL	0	0.006	0.004	16.954	-0.017	-0.017	0.000	0.000	0.000	0.000
82	B	102	GLN	0	-0.013	-0.034	20.722	0.007	0.007	0.000	0.000	0.000	0.000
83	B	103	SER	0	-0.057	-0.058	21.684	0.005	0.005	0.000	0.000	0.000	0.000
84	B	104	ALA	0	-0.019	0.003	22.322	0.003	0.003	0.000	0.000	0.000	0.000
85	B	105	VAL	0	-0.008	-0.003	18.860	0.010	0.010	0.000	0.000	0.000	0.000
86	B	106	PRO	0	0.022	0.016	22.127	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	107	GLU	-1	-0.747	-0.859	21.223	0.034	0.034	0.000	0.000	0.000	0.000
88	B	108	LEU	0	0.021	0.014	18.319	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	109	ALA	0	-0.002	0.013	22.287	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	110	GLU	-1	-0.786	-0.861	25.255	0.016	0.016	0.000	0.000	0.000	0.000
91	B	111	LEU	0	0.015	0.007	20.664	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	112	THR	0	-0.018	-0.031	24.634	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	113	VAL	0	-0.043	-0.020	26.297	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	114	TYR	0	-0.058	-0.060	25.900	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	115	PHE	0	0.035	0.001	21.767	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	116	LEU	0	-0.019	0.000	27.542	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	117	ASN	0	-0.078	-0.027	30.886	0.000	0.000	0.000	0.000	0.000	0.000
98	B	118	LEU	0	-0.042	-0.014	27.027	0.000	0.000	0.000	0.000	0.000	0.000
99	B	119	VAL	0	-0.006	0.005	29.658	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	120	THR	0	0.038	0.025	31.837	0.002	0.002	0.000	0.000	0.000	0.000
101	B	121	VAL	0	0.065	0.016	34.657	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	122	SER	0	0.006	-0.014	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	123	HIS	0	0.007	0.008	29.739	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	124	LEU	0	0.002	0.002	30.358	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	125	ARG	1	0.780	0.861	33.300	0.030	0.030	0.000	0.000	0.000	0.000
106	B	126	GLN	0	-0.048	-0.024	34.152	0.003	0.003	0.000	0.000	0.000	0.000
107	B	127	ASN	0	0.039	0.033	28.069	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	128	PRO	0	0.019	0.005	30.581	0.003	0.003	0.000	0.000	0.000	0.000
109	B	129	THR	0	0.012	-0.014	27.416	0.004	0.004	0.000	0.000	0.000	0.000
110	B	130	VAL	0	0.034	0.019	30.303	0.003	0.003	0.000	0.000	0.000	0.000
111	B	131	LYS	1	0.951	0.988	31.722	0.049	0.049	0.000	0.000	0.000	0.000
112	B	132	ALA	0	0.004	0.001	33.561	0.003	0.003	0.000	0.000	0.000	0.000
113	B	133	GLU	-1	-0.863	-0.942	29.641	-0.067	-0.067	0.000	0.000	0.000	0.000
114	B	134	ILE	0	-0.015	-0.017	34.027	0.003	0.003	0.000	0.000	0.000	0.000
115	B	135	ALA	0	-0.040	-0.019	36.621	0.003	0.003	0.000	0.000	0.000	0.000
116	B	136	GLN	0	-0.057	-0.022	35.823	0.000	0.000	0.000	0.000	0.000	0.000
117	B	137	LYS	1	0.808	0.902	33.901	0.041	0.041	0.000	0.000	0.000	0.000
118	B	138	GLY	0	0.012	0.017	38.515	0.002	0.002	0.000	0.000	0.000	0.000
119	B	139	TYR	0	-0.014	-0.020	35.537	0.002	0.002	0.000	0.000	0.000	0.000
120	B	140	GLY	0	0.014	0.008	41.174	0.002	0.002	0.000	0.000	0.000	0.000
121	B	141	GLU	-1	-0.780	-0.879	41.338	-0.029	-0.029	0.000	0.000	0.000	0.000
122	B	142	ARG	1	0.872	0.956	42.506	0.021	0.021	0.000	0.000	0.000	0.000
123	B	143	VAL	0	-0.005	0.002	36.185	0.000	0.000	0.000	0.000	0.000	0.000
124	B	144	PRO	0	0.034	0.028	35.615	0.002	0.002	0.000	0.000	0.000	0.000
125	B	145	ALA	0	0.032	0.012	35.558	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	146	GLY	0	0.034	0.006	32.189	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	147	PHE	0	0.008	0.001	30.853	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	148	PHE	0	-0.011	-0.018	31.383	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	149	VAL	0	0.011	0.009	29.500	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	150	TYR	0	-0.014	0.009	25.857	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	151	PRO	0	-0.018	-0.021	25.553	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	152	VAL	0	0.013	-0.003	24.714	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	153	SER	0	0.008	0.016	23.799	0.003	0.003	0.000	0.000	0.000	0.000
134	B	154	GLN	0	0.001	-0.004	20.668	0.001	0.001	0.000	0.000	0.000	0.000
135	B	155	ALA	0	0.029	0.018	19.944	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	156	ALA	0	0.000	0.000	20.061	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	157	ASP	-1	-0.822	-0.920	18.286	-0.041	-0.041	0.000	0.000	0.000	0.000
138	B	158	ILE	0	-0.028	-0.030	15.047	0.000	0.000	0.000	0.000	0.000	0.000
139	B	159	ALA	0	-0.007	-0.002	15.124	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	160	ALA	0	0.023	0.009	16.571	0.008	0.008	0.000	0.000	0.000	0.000
141	B	161	PHE	0	0.003	-0.003	12.161	0.019	0.019	0.000	0.000	0.000	0.000
142	B	162	GLY	0	-0.001	0.009	11.792	0.011	0.011	0.000	0.000	0.000	0.000
143	B	163	ALA	0	-0.028	-0.015	10.397	-0.026	-0.026	0.000	0.000	0.000	0.000
144	B	164	THR	0	0.055	0.017	9.527	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	165	LEU	0	-0.059	-0.028	9.230	-0.019	-0.019	0.000	0.000	0.000	0.000
146	B	166	VAL	0	0.026	0.009	11.580	0.018	0.018	0.000	0.000	0.000	0.000
147	B	167	PRO	0	-0.021	-0.013	12.046	0.009	0.009	0.000	0.000	0.000	0.000
148	B	168	VAL	0	-0.050	-0.011	14.836	0.029	0.029	0.000	0.000	0.000	0.000
149	B	169	GLY	0	0.054	0.032	18.632	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	170	ASP	-1	-0.865	-0.949	21.818	-0.133	-0.133	0.000	0.000	0.000	0.000
151	B	171	ASP	-1	-0.838	-0.913	24.748	-0.095	-0.095	0.000	0.000	0.000	0.000
152	B	172	GLN	0	-0.026	-0.013	21.175	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	173	LEU	0	0.044	0.035	21.546	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	174	PRO	0	-0.002	0.001	23.807	0.001	0.001	0.000	0.000	0.000	0.000
155	B	175	MET	0	-0.045	0.001	20.025	0.006	0.006	0.000	0.000	0.000	0.000
156	B	176	LEU	0	0.051	0.032	17.503	0.004	0.004	0.000	0.000	0.000	0.000
157	B	177	GLU	-1	-0.815	-0.906	21.365	-0.121	-0.121	0.000	0.000	0.000	0.000
158	B	178	GLN	0	0.009	0.002	23.789	0.008	0.008	0.000	0.000	0.000	0.000
159	B	179	THR	0	-0.016	-0.017	19.235	0.009	0.009	0.000	0.000	0.000	0.000
160	B	180	ARG	1	0.788	0.892	19.224	0.148	0.148	0.000	0.000	0.000	0.000
161	B	181	GLU	-1	-0.817	-0.881	21.895	-0.068	-0.068	0.000	0.000	0.000	0.000
162	B	182	ILE	0	-0.035	-0.019	24.607	0.007	0.007	0.000	0.000	0.000	0.000
163	B	183	VAL	0	-0.002	0.001	19.573	0.009	0.009	0.000	0.000	0.000	0.000
164	B	184	ARG	1	0.778	0.855	22.858	0.092	0.092	0.000	0.000	0.000	0.000
165	B	185	ARG	1	0.885	0.932	24.769	0.043	0.043	0.000	0.000	0.000	0.000
166	B	186	PHE	0	0.013	0.001	24.046	0.006	0.006	0.000	0.000	0.000	0.000
167	B	187	ASN	0	-0.023	-0.046	20.868	0.014	0.014	0.000	0.000	0.000	0.000
168	B	188	ALA	0	-0.043	-0.009	25.219	0.004	0.004	0.000	0.000	0.000	0.000
169	B	189	LEU	0	-0.046	-0.013	28.738	0.003	0.003	0.000	0.000	0.000	0.000
170	B	190	TYR	0	-0.033	-0.004	27.282	0.004	0.004	0.000	0.000	0.000	0.000
171	B	191	ALA	0	0.037	-0.001	25.725	0.004	0.004	0.000	0.000	0.000	0.000
172	B	192	PRO	0	-0.008	0.003	22.359	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	193	VAL	0	-0.042	-0.018	20.130	0.005	0.005	0.000	0.000	0.000	0.000
174	B	194	LEU	0	-0.004	0.014	18.143	0.005	0.005	0.000	0.000	0.000	0.000
175	B	195	ALA	0	0.033	0.022	14.648	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	196	GLU	-1	-0.832	-0.902	16.575	-0.100	-0.100	0.000	0.000	0.000	0.000
177	B	197	PRO	0	-0.007	0.013	14.755	-0.021	-0.021	0.000	0.000	0.000	0.000
178	B	198	GLN	0	-0.020	-0.017	13.814	0.013	0.013	0.000	0.000	0.000	0.000
179	B	199	ALA	0	0.041	0.009	14.961	-0.015	-0.015	0.000	0.000	0.000	0.000
180	B	200	GLN	0	0.008	0.003	10.639	-0.011	-0.011	0.000	0.000	0.000	0.000
181	B	201	LEU	0	0.051	0.033	15.288	0.010	0.010	0.000	0.000	0.000	0.000
182	B	202	SER	0	-0.020	-0.009	17.390	-0.026	-0.026	0.000	0.000	0.000	0.000
183	B	203	ARG	1	0.945	0.961	17.829	0.253	0.253	0.000	0.000	0.000	0.000
184	B	204	VAL	0	0.018	0.015	21.257	0.014	0.014	0.000	0.000	0.000	0.000
185	B	205	PRO	0	0.051	0.041	22.623	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	206	ARG	1	0.847	0.889	25.205	0.092	0.092	0.000	0.000	0.000	0.000
187	B	207	LEU	0	0.004	0.021	25.826	0.005	0.005	0.000	0.000	0.000	0.000
188	B	208	PRO	0	0.034	0.014	27.583	0.004	0.004	0.000	0.000	0.000	0.000
189	B	209	GLY	0	0.014	-0.001	31.183	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	210	LEU	0	-0.042	-0.036	33.335	0.001	0.001	0.000	0.000	0.000	0.000
191	B	211	ASP	-1	-0.784	-0.888	35.690	-0.051	-0.051	0.000	0.000	0.000	0.000
192	B	212	GLY	0	-0.008	0.002	36.626	0.002	0.002	0.000	0.000	0.000	0.000
193	B	213	GLN	0	-0.062	-0.036	35.540	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	214	ALA	0	0.015	-0.001	32.606	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	215	LYS	1	0.879	0.937	30.160	0.065	0.065	0.000	0.000	0.000	0.000
196	B	216	MET	0	0.019	0.045	28.794	0.005	0.005	0.000	0.000	0.000	0.000
197	B	217	SER	0	-0.045	-0.037	29.410	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	218	LYS	1	0.924	0.959	29.202	0.052	0.052	0.000	0.000	0.000	0.000
199	B	219	SER	0	-0.034	-0.020	32.370	0.002	0.002	0.000	0.000	0.000	0.000
200	B	220	LEU	0	-0.019	0.004	33.720	0.002	0.002	0.000	0.000	0.000	0.000
201	B	221	GLY	0	0.006	0.016	35.705	0.001	0.001	0.000	0.000	0.000	0.000
202	B	222	ASN	0	-0.050	-0.018	33.809	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	223	ALA	0	0.033	-0.004	30.479	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	224	ILE	0	-0.008	0.001	29.979	0.005	0.005	0.000	0.000	0.000	0.000
205	B	225	ALA	0	0.015	-0.002	27.985	-0.006	-0.006	0.000	0.000	0.000	0.000
206	B	226	LEU	0	0.013	0.002	21.382	0.000	0.000	0.000	0.000	0.000	0.000
207	B	227	GLY	0	0.020	0.011	25.769	0.002	0.002	0.000	0.000	0.000	0.000
208	B	228	ASP	-1	-0.844	-0.897	28.642	-0.046	-0.046	0.000	0.000	0.000	0.000
209	B	229	SER	0	0.016	-0.016	31.048	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	230	ALA	0	0.033	0.002	33.566	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	231	ASP	-1	-0.839	-0.897	34.499	-0.034	-0.034	0.000	0.000	0.000	0.000
212	B	232	GLU	-1	-0.896	-0.958	35.105	-0.038	-0.038	0.000	0.000	0.000	0.000
213	B	233	VAL	0	-0.005	0.002	31.196	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	234	ALA	0	0.044	0.018	34.048	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	235	ARG	1	0.911	0.955	37.268	0.032	0.032	0.000	0.000	0.000	0.000
216	B	236	LYS	1	0.840	0.920	34.113	0.047	0.047	0.000	0.000	0.000	0.000
217	B	237	VAL	0	0.028	0.013	34.041	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	238	MET	0	-0.058	-0.039	36.868	0.000	0.000	0.000	0.000	0.000	0.000
219	B	239	GLY	0	-0.007	0.005	40.385	0.001	0.001	0.000	0.000	0.000	0.000
220	B	240	MET	0	-0.051	0.016	33.964	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	241	TYR	0	0.008	0.010	38.969	0.003	0.003	0.000	0.000	0.000	0.000
222	B	242	THR	0	-0.049	-0.053	39.228	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	243	ASP	-1	-0.768	-0.880	41.088	-0.049	-0.049	0.000	0.000	0.000	0.000
224	B	244	PRO	0	-0.045	-0.002	43.921	0.002	0.002	0.000	0.000	0.000	0.000
225	B	245	GLY	0	0.071	0.021	47.225	0.000	0.000	0.000	0.000	0.000	0.000
226	B	246	HIS	1	0.811	0.903	45.611	0.044	0.044	0.000	0.000	0.000	0.000
227	B	247	LEU	0	-0.042	-0.031	48.284	0.000	0.000	0.000	0.000	0.000	0.000
228	B	248	ARG	1	0.798	0.868	50.611	0.032	0.032	0.000	0.000	0.000	0.000
229	B	249	ALA	0	-0.017	-0.022	48.121	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	250	SER	0	-0.014	-0.004	48.821	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	251	ASP	-1	-0.769	-0.827	50.413	-0.033	-0.033	0.000	0.000	0.000	0.000
232	B	252	PRO	0	0.047	0.040	47.770	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	253	GLY	0	0.000	-0.002	45.052	0.001	0.001	0.000	0.000	0.000	0.000
234	B	254	ARG	1	0.794	0.882	42.197	0.049	0.049	0.000	0.000	0.000	0.000
235	B	255	VAL	0	0.006	-0.019	36.197	0.000	0.000	0.000	0.000	0.000	0.000
236	B	256	GLU	-1	-0.828	-0.916	37.368	-0.064	-0.064	0.000	0.000	0.000	0.000
237	B	257	GLY	0	0.001	-0.001	37.266	0.004	0.004	0.000	0.000	0.000	0.000
238	B	258	ASN	0	-0.039	-0.011	37.685	0.001	0.001	0.000	0.000	0.000	0.000
239	B	259	PRO	0	0.020	0.007	34.443	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	260	VAL	0	0.022	-0.005	33.383	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	261	PHE	0	0.036	0.006	33.467	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	262	THR	0	0.010	0.007	29.522	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	263	PHE	0	0.007	0.003	29.080	-0.007	-0.007	0.000	0.000	0.000	0.000
244	B	264	LEU	0	-0.010	-0.006	28.450	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	265	ASP	-1	-0.829	-0.905	28.343	-0.102	-0.102	0.000	0.000	0.000	0.000
246	B	266	ALA	0	-0.044	-0.013	24.740	-0.011	-0.011	0.000	0.000	0.000	0.000
247	B	267	PHE	0	-0.043	-0.027	23.765	-0.009	-0.009	0.000	0.000	0.000	0.000
248	B	268	ASH	0	-0.019	-0.014	25.676	0.004	0.004	0.000	0.000	0.000	0.000
249	B	269	PRO	0	-0.004	0.001	23.982	-0.006	-0.006	0.000	0.000	0.000	0.000
250	B	270	ASP	-1	-0.838	-0.897	25.476	-0.100	-0.100	0.000	0.000	0.000	0.000
251	B	271	PRO	0	0.026	0.000	26.603	0.008	0.008	0.000	0.000	0.000	0.000
252	B	272	ALA	0	-0.001	-0.004	29.402	0.005	0.005	0.000	0.000	0.000	0.000
253	B	273	ARG	0	-0.003	-0.014	30.590	0.010	0.010	0.000	0.000	0.000	0.000
254	B	274	VAL	0	0.002	-0.005	29.954	0.006	0.006	0.000	0.000	0.000	0.000
255	B	275	GLN	0	0.016	-0.005	33.197	0.007	0.007	0.000	0.000	0.000	0.000
256	B	276	ALA	0	0.048	0.036	35.181	0.004	0.004	0.000	0.000	0.000	0.000
257	B	277	LEU	0	-0.020	-0.020	35.431	0.005	0.005	0.000	0.000	0.000	0.000
258	B	278	LYS	1	0.772	0.873	32.132	0.091	0.091	0.000	0.000	0.000	0.000
259	B	279	ASP	-1	-0.820	-0.890	38.227	-0.059	-0.059	0.000	0.000	0.000	0.000
260	B	280	GLN	0	-0.028	-0.026	41.234	0.002	0.002	0.000	0.000	0.000	0.000
261	B	281	TYR	0	-0.082	-0.072	41.217	0.002	0.002	0.000	0.000	0.000	0.000
262	B	282	ARG	1	0.877	0.931	38.211	0.065	0.065	0.000	0.000	0.000	0.000
263	B	283	ALA	0	-0.043	-0.003	43.975	0.002	0.002	0.000	0.000	0.000	0.000
264	B	284	GLY	0	0.011	0.007	46.644	0.002	0.002	0.000	0.000	0.000	0.000
265	B	285	GLY	0	-0.010	-0.002	46.661	0.002	0.002	0.000	0.000	0.000	0.000
266	B	286	LEU	0	-0.068	-0.028	40.067	0.000	0.000	0.000	0.000	0.000	0.000
267	B	287	GLY	0	0.065	0.026	44.734	0.000	0.000	0.000	0.000	0.000	0.000
268	B	288	ASP	-1	-0.742	-0.838	42.161	-0.047	-0.047	0.000	0.000	0.000	0.000
269	B	289	VAL	0	0.027	0.013	41.182	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	290	LYS	1	0.898	0.955	39.141	0.053	0.053	0.000	0.000	0.000	0.000
271	B	291	VAL	0	0.009	0.015	36.613	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	292	LYS	1	0.837	0.906	36.965	0.045	0.045	0.000	0.000	0.000	0.000
273	B	293	LYS	1	0.963	0.961	36.855	0.038	0.038	0.000	0.000	0.000	0.000
274	B	294	HIS	0	-0.022	0.022	32.705	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	295	LEU	0	0.008	0.011	31.857	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	296	ILE	0	-0.017	-0.010	32.096	-0.003	-0.003	0.000	0.000	0.000	0.000
277	B	297	ASP	-1	-0.816	-0.902	32.633	-0.054	-0.054	0.000	0.000	0.000	0.000
278	B	298	VAL	0	-0.051	-0.017	28.344	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	299	LEU	0	-0.024	-0.007	27.677	-0.007	-0.007	0.000	0.000	0.000	0.000
280	B	300	ASN	0	0.002	-0.016	28.096	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	301	GLY	0	-0.005	0.006	27.589	0.001	0.001	0.000	0.000	0.000	0.000
282	B	302	VAL	0	-0.013	-0.007	22.210	-0.003	-0.003	0.000	0.000	0.000	0.000
283	B	303	LEU	0	0.001	-0.012	23.505	-0.004	-0.004	0.000	0.000	0.000	0.000
284	B	304	ALA	0	-0.022	0.005	25.784	0.005	0.005	0.000	0.000	0.000	0.000
285	B	305	PRO	0	0.006	0.001	21.399	0.006	0.006	0.000	0.000	0.000	0.000
286	B	306	ILE	0	-0.005	0.008	20.668	0.004	0.004	0.000	0.000	0.000	0.000
287	B	307	ARG	1	0.811	0.883	22.734	0.063	0.063	0.000	0.000	0.000	0.000
288	B	308	THR	0	0.010	0.001	24.003	0.004	0.004	0.000	0.000	0.000	0.000
289	B	309	ARG	1	0.880	0.952	17.743	0.103	0.103	0.000	0.000	0.000	0.000
290	B	310	ARG	1	0.729	0.834	22.444	0.048	0.048	0.000	0.000	0.000	0.000
291	B	311	ALA	0	0.033	0.017	24.187	0.007	0.007	0.000	0.000	0.000	0.000
292	B	312	GLU	-1	-0.933	-0.965	21.946	-0.013	-0.013	0.000	0.000	0.000	0.000
293	B	313	TYR	0	0.037	0.000	16.940	0.014	0.014	0.000	0.000	0.000	0.000
294	B	314	GLU	-1	-0.900	-0.950	23.513	-0.021	-0.021	0.000	0.000	0.000	0.000
295	B	315	ARG	1	0.815	0.916	26.856	-0.019	-0.019	0.000	0.000	0.000	0.000
296	B	316	ASP	-1	-0.862	-0.911	23.931	0.035	0.035	0.000	0.000	0.000	0.000
297	B	317	PRO	0	0.037	0.016	24.025	0.002	0.002	0.000	0.000	0.000	0.000
298	B	318	ASP	-1	-0.825	-0.912	24.601	0.047	0.047	0.000	0.000	0.000	0.000
299	B	319	ALA	0	0.019	0.007	20.277	0.008	0.008	0.000	0.000	0.000	0.000
300	B	320	VAL	0	0.002	0.005	19.690	0.003	0.003	0.000	0.000	0.000	0.000
301	B	321	LEU	0	-0.006	0.000	20.431	0.001	0.001	0.000	0.000	0.000	0.000
302	B	322	ARG	1	0.859	0.930	18.874	-0.068	-0.068	0.000	0.000	0.000	0.000
303	B	323	PHE	0	0.034	0.025	12.615	0.008	0.008	0.000	0.000	0.000	0.000
304	B	324	VAL	0	0.036	0.011	16.268	0.004	0.004	0.000	0.000	0.000	0.000
305	B	325	THR	0	-0.069	-0.043	18.669	0.007	0.007	0.000	0.000	0.000	0.000
306	B	326	GLU	-1	-0.865	-0.925	15.641	0.174	0.174	0.000	0.000	0.000	0.000
307	B	327	GLY	0	0.003	0.008	13.961	0.020	0.020	0.000	0.000	0.000	0.000
308	B	328	THR	0	0.018	-0.016	14.925	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	329	ALA	0	-0.043	-0.009	17.675	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	330	ARG	1	0.908	0.942	10.719	-0.242	-0.242	0.000	0.000	0.000	0.000
311	B	331	GLY	0	0.037	0.012	13.384	0.013	0.013	0.000	0.000	0.000	0.000
312	B	332	ARG	1	0.807	0.871	14.327	-0.059	-0.059	0.000	0.000	0.000	0.000
313	B	333	GLU	-1	-0.916	-0.944	15.367	0.138	0.138	0.000	0.000	0.000	0.000
314	B	334	VAL	0	-0.025	-0.012	11.375	-0.004	-0.004	0.000	0.000	0.000	0.000
315	B	335	ALA	0	0.010	0.011	14.743	-0.018	-0.018	0.000	0.000	0.000	0.000
316	B	336	ALA	0	0.020	-0.001	17.535	-0.011	-0.011	0.000	0.000	0.000	0.000
317	B	337	GLN	0	-0.034	-0.010	14.749	-0.009	-0.009	0.000	0.000	0.000	0.000
318	B	338	THR	0	-0.033	-0.019	15.954	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	339	LEU	0	-0.019	-0.017	18.545	-0.009	-0.009	0.000	0.000	0.000	0.000
320	B	340	GLY	0	0.001	0.017	21.712	-0.004	-0.004	0.000	0.000	0.000	0.000
321	B	341	GLN	0	0.021	0.001	19.497	-0.011	-0.011	0.000	0.000	0.000	0.000
322	B	342	VAL	0	0.010	0.005	21.678	-0.006	-0.006	0.000	0.000	0.000	0.000
323	B	343	ARG	1	0.878	0.915	24.070	-0.034	-0.034	0.000	0.000	0.000	0.000
324	B	344	ARG	1	0.909	0.953	24.051	-0.029	-0.029	0.000	0.000	0.000	0.000
325	B	345	ALA	0	-0.058	-0.016	25.081	-0.002	-0.002	0.000	0.000	0.000	0.000
326	B	346	MET	0	-0.051	-0.032	27.178	-0.005	-0.005	0.000	0.000	0.000	0.000
327	B	347	ARG	1	0.813	0.922	29.888	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	348	LEU	0	0.038	0.033	30.167	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	349	PHE	0	0.040	0.008	32.826	0.003	0.003	0.000	0.000	0.000	0.000
330	B	350	GLY	0	-0.004	0.003	33.839	0.001	0.001	0.000	0.000	0.000	0.000
331	B	351	HIS	0	-0.040	-0.003	27.895	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:21:ALA)