FMO DATABASE

FMODB ID: K9823

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4752049.899647
FMO2-HF: Nuclear repulsion	4626867.477205
FMO2-HF: Total energy	-125182.422442
FMO2-MP2: Total energy	-125553.045102

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.
-0.628	-5.319	11.53	-0.205	-6.635	-0.031

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 : -0.003 / 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	B	23	PRO	0	-0.048	0.010	3.787	-0.068	1.505	-0.018	-0.743	-0.813	0.001
4	B	24	ARG	1	0.900	0.953	4.457	-0.357	-0.224	-0.001	-0.016	-0.116	0.000
5	B	25	VAL	0	-0.020	-0.021	6.368	-0.152	-0.152	0.000	0.000	0.000	0.000
6	B	26	LEU	0	0.010	0.021	8.557	0.067	0.067	0.000	0.000	0.000	0.000
7	B	27	THR	0	-0.031	-0.022	11.761	-0.051	-0.051	0.000	0.000	0.000	0.000
8	B	28	GLY	0	0.057	0.017	14.112	0.030	0.030	0.000	0.000	0.000	0.000
9	B	29	ASP	-1	-0.832	-0.868	17.147	-0.039	-0.039	0.000	0.000	0.000	0.000
10	B	30	ARG	1	0.857	0.921	20.768	0.013	0.013	0.000	0.000	0.000	0.000
11	B	31	PRO	0	0.022	0.016	22.820	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	32	THR	0	-0.039	-0.018	25.276	0.000	0.000	0.000	0.000	0.000	0.000
13	B	33	GLY	0	0.008	0.000	27.249	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	34	ALA	0	-0.038	-0.012	26.308	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	35	LEU	0	-0.017	0.005	20.378	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	36	HIS	0	0.004	-0.012	24.665	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	37	LEU	0	0.056	0.012	24.351	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	38	GLY	0	0.025	0.005	24.182	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	39	HIS	0	0.037	0.038	20.958	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	40	LEU	0	-0.003	0.012	19.341	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	41	ALA	0	0.021	0.007	19.174	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	42	GLY	0	-0.016	0.001	20.201	-0.012	-0.012	0.000	0.000	0.000	0.000
23	B	43	SER	0	-0.045	-0.036	15.954	0.000	0.000	0.000	0.000	0.000	0.000
24	B	44	LEU	0	0.018	0.024	15.308	-0.026	-0.026	0.000	0.000	0.000	0.000
25	B	45	GLN	0	0.047	0.021	15.005	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	46	ASN	0	-0.066	-0.049	12.713	-0.065	-0.065	0.000	0.000	0.000	0.000
27	B	47	ARG	1	0.855	0.892	10.606	-0.015	-0.015	0.000	0.000	0.000	0.000
28	B	48	VAL	0	0.013	0.013	9.944	-0.024	-0.024	0.000	0.000	0.000	0.000
29	B	49	ARG	1	0.949	0.973	9.993	0.296	0.296	0.000	0.000	0.000	0.000
30	B	50	LEU	0	-0.052	-0.006	6.866	-0.182	-0.182	0.000	0.000	0.000	0.000
31	B	51	GLN	0	0.036	0.025	5.609	0.145	0.145	0.000	0.000	0.000	0.000
32	B	52	ASP	-1	-0.830	-0.912	4.104	-0.559	-0.428	-0.001	-0.022	-0.108	0.000
33	B	53	GLU	-1	-0.873	-0.902	2.983	-6.316	-4.625	0.131	-0.930	-0.893	-0.008
34	B	54	ALA	0	-0.078	-0.055	2.127	0.111	-2.271	8.968	-4.193	-2.392	-0.004
35	B	55	GLU	-1	-0.787	-0.875	2.562	6.294	0.595	2.418	5.535	-2.254	-0.020
36	B	56	LEU	0	-0.019	0.002	3.453	-0.307	-0.445	0.033	0.164	-0.059	0.000
37	B	57	PHE	0	-0.007	-0.005	7.005	0.029	0.029	0.000	0.000	0.000	0.000
38	B	58	VAL	0	-0.019	-0.019	10.146	-0.064	-0.064	0.000	0.000	0.000	0.000
39	B	59	LEU	0	0.003	0.007	13.503	0.015	0.015	0.000	0.000	0.000	0.000
40	B	60	LEU	0	0.005	0.006	16.537	-0.021	-0.021	0.000	0.000	0.000	0.000
41	B	61	ALA	0	0.007	-0.005	19.925	0.006	0.006	0.000	0.000	0.000	0.000
42	B	62	ASP	-1	-0.825	-0.928	21.952	0.044	0.044	0.000	0.000	0.000	0.000
43	B	63	VAL	0	0.050	0.022	24.527	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	64	GLN	0	-0.001	-0.001	22.523	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	65	ALA	0	0.003	0.007	26.213	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	66	LEU	0	0.085	0.042	27.776	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	67	THR	0	-0.167	-0.076	29.216	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	68	ASP	-1	-0.818	-0.903	31.137	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	69	HIS	0	0.049	0.025	31.744	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	70	PHE	0	-0.006	0.012	33.627	0.002	0.002	0.000	0.000	0.000	0.000
51	B	71	ASP	-1	-0.855	-0.915	34.934	0.010	0.010	0.000	0.000	0.000	0.000
52	B	72	ARG	1	0.774	0.885	34.405	-0.006	-0.006	0.000	0.000	0.000	0.000
53	B	73	PRO	0	0.037	0.003	33.069	0.000	0.000	0.000	0.000	0.000	0.000
54	B	74	GLU	-1	-0.788	-0.867	32.453	0.033	0.033	0.000	0.000	0.000	0.000
55	B	75	GLN	0	0.029	0.015	32.002	0.001	0.001	0.000	0.000	0.000	0.000
56	B	76	VAL	0	-0.023	-0.004	27.608	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	77	ARG	1	0.830	0.891	28.092	-0.036	-0.036	0.000	0.000	0.000	0.000
58	B	78	GLU	-1	-0.936	-0.971	28.115	0.024	0.024	0.000	0.000	0.000	0.000
59	B	79	ASN	0	-0.068	-0.060	26.931	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	80	VAL	0	0.013	0.024	22.543	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	81	LEU	0	0.053	0.007	22.646	0.003	0.003	0.000	0.000	0.000	0.000
62	B	82	ALA	0	0.012	0.019	23.589	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	83	VAL	0	0.006	0.004	20.314	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	84	ALA	0	0.010	0.021	19.020	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	85	LEU	0	-0.005	0.004	19.184	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	86	ASP	-1	-0.801	-0.886	20.900	-0.013	-0.013	0.000	0.000	0.000	0.000
67	B	87	TYR	0	-0.089	-0.095	15.966	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	88	LEU	0	0.013	0.015	15.632	-0.016	-0.016	0.000	0.000	0.000	0.000
69	B	89	ALA	0	0.008	0.002	17.600	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	90	ALA	0	-0.033	-0.016	17.562	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	91	GLY	0	-0.054	-0.028	15.761	-0.026	-0.026	0.000	0.000	0.000	0.000
72	B	92	LEU	0	-0.062	-0.024	11.526	-0.024	-0.024	0.000	0.000	0.000	0.000
73	B	93	ASP	-1	-0.795	-0.912	10.335	0.136	0.136	0.000	0.000	0.000	0.000
74	B	94	PRO	0	0.003	-0.014	10.574	0.037	0.037	0.000	0.000	0.000	0.000
75	B	95	GLN	0	-0.083	-0.048	10.098	0.060	0.060	0.000	0.000	0.000	0.000
76	B	96	LYS	1	0.808	0.909	6.103	0.337	0.337	0.000	0.000	0.000	0.000
77	B	97	THR	0	-0.006	0.011	6.287	0.021	0.021	0.000	0.000	0.000	0.000
78	B	98	THR	0	-0.037	-0.012	8.772	0.002	0.002	0.000	0.000	0.000	0.000
79	B	99	CYS	0	-0.062	-0.012	10.907	-0.043	-0.043	0.000	0.000	0.000	0.000
80	B	100	VAL	0	0.020	-0.002	13.869	0.014	0.014	0.000	0.000	0.000	0.000
81	B	101	VAL	0	0.034	0.028	16.647	-0.022	-0.022	0.000	0.000	0.000	0.000
82	B	102	GLN	0	0.004	-0.023	20.401	0.001	0.001	0.000	0.000	0.000	0.000
83	B	103	SER	0	-0.041	-0.058	21.298	0.006	0.006	0.000	0.000	0.000	0.000
84	B	104	ALA	0	-0.030	0.000	21.927	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	105	VAL	0	-0.009	-0.005	18.255	0.013	0.013	0.000	0.000	0.000	0.000
86	B	106	PRO	0	0.021	0.011	21.593	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	107	GLU	-1	-0.745	-0.856	20.948	0.108	0.108	0.000	0.000	0.000	0.000
88	B	108	LEU	0	0.003	0.001	18.158	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	109	ALA	0	-0.011	0.008	22.182	-0.011	-0.011	0.000	0.000	0.000	0.000
90	B	110	GLU	-1	-0.812	-0.876	25.130	0.069	0.069	0.000	0.000	0.000	0.000
91	B	111	LEU	0	0.010	-0.004	20.461	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	112	THR	0	-0.007	-0.017	24.420	-0.010	-0.010	0.000	0.000	0.000	0.000
93	B	113	VAL	0	-0.033	-0.012	25.970	-0.007	-0.007	0.000	0.000	0.000	0.000
94	B	114	TYR	0	-0.044	-0.054	25.782	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	115	PHE	0	0.038	0.002	21.386	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	116	LEU	0	-0.020	0.008	27.233	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	117	ASN	0	-0.072	-0.021	30.421	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	118	LEU	0	-0.087	-0.039	26.767	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	119	VAL	0	-0.002	0.001	29.699	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	120	THR	0	0.036	0.022	31.745	0.002	0.002	0.000	0.000	0.000	0.000
101	B	121	VAL	0	0.078	0.019	34.511	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	122	SER	0	-0.005	-0.020	36.599	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	123	HIS	0	-0.002	0.013	29.513	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	124	LEU	0	-0.011	-0.003	30.155	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	125	ARG	1	0.766	0.849	33.063	0.007	0.007	0.000	0.000	0.000	0.000
106	B	126	GLN	0	-0.052	-0.016	33.698	0.001	0.001	0.000	0.000	0.000	0.000
107	B	127	ASN	0	0.048	0.043	28.160	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	128	PRO	0	0.034	0.000	30.462	0.003	0.003	0.000	0.000	0.000	0.000
109	B	129	THR	0	0.032	0.008	27.485	0.001	0.001	0.000	0.000	0.000	0.000
110	B	130	VAL	0	0.022	0.013	30.398	0.002	0.002	0.000	0.000	0.000	0.000
111	B	131	LYS	1	0.971	0.993	31.736	0.026	0.026	0.000	0.000	0.000	0.000
112	B	132	ALA	0	-0.003	0.003	33.362	0.002	0.002	0.000	0.000	0.000	0.000
113	B	133	GLU	-1	-0.917	-0.948	29.505	-0.022	-0.022	0.000	0.000	0.000	0.000
114	B	134	ILE	0	-0.018	-0.023	33.874	0.002	0.002	0.000	0.000	0.000	0.000
115	B	135	ALA	0	-0.037	-0.019	36.630	0.002	0.002	0.000	0.000	0.000	0.000
116	B	136	GLN	0	-0.048	-0.016	36.170	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	137	LYS	1	0.792	0.881	33.017	0.009	0.009	0.000	0.000	0.000	0.000
118	B	138	GLY	0	0.016	0.025	38.560	0.002	0.002	0.000	0.000	0.000	0.000
119	B	139	TYR	0	0.005	0.001	35.154	0.001	0.001	0.000	0.000	0.000	0.000
120	B	140	GLY	0	0.040	0.024	41.177	0.001	0.001	0.000	0.000	0.000	0.000
121	B	141	GLU	-1	-0.787	-0.892	41.421	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	142	ARG	1	0.877	0.962	42.367	0.003	0.003	0.000	0.000	0.000	0.000
123	B	143	VAL	0	0.002	0.009	36.180	0.000	0.000	0.000	0.000	0.000	0.000
124	B	144	PRO	0	0.016	0.017	35.603	0.001	0.001	0.000	0.000	0.000	0.000
125	B	145	ALA	0	0.037	0.008	35.582	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	146	GLY	0	0.035	0.008	32.230	0.000	0.000	0.000	0.000	0.000	0.000
127	B	147	PHE	0	0.014	0.002	30.872	0.000	0.000	0.000	0.000	0.000	0.000
128	B	148	PHE	0	-0.012	-0.010	31.143	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	149	VAL	0	0.001	-0.006	29.604	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	150	TYR	0	-0.046	-0.029	25.618	0.001	0.001	0.000	0.000	0.000	0.000
131	B	151	PRO	0	-0.004	-0.006	25.312	0.001	0.001	0.000	0.000	0.000	0.000
132	B	152	VAL	0	0.025	0.003	24.193	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	153	SER	0	0.003	0.008	23.894	0.005	0.005	0.000	0.000	0.000	0.000
134	B	154	GLN	0	-0.001	-0.005	20.633	0.001	0.001	0.000	0.000	0.000	0.000
135	B	155	ALA	0	0.009	0.010	19.701	0.003	0.003	0.000	0.000	0.000	0.000
136	B	156	ALA	0	0.005	0.006	19.653	0.004	0.004	0.000	0.000	0.000	0.000
137	B	157	ASP	-1	-0.804	-0.896	17.741	0.059	0.059	0.000	0.000	0.000	0.000
138	B	158	ILE	0	-0.025	-0.036	14.893	0.016	0.016	0.000	0.000	0.000	0.000
139	B	159	ALA	0	-0.019	-0.014	14.892	0.014	0.014	0.000	0.000	0.000	0.000
140	B	160	ALA	0	0.007	0.008	16.529	0.013	0.013	0.000	0.000	0.000	0.000
141	B	161	PHE	0	-0.008	-0.013	12.036	0.022	0.022	0.000	0.000	0.000	0.000
142	B	162	GLY	0	-0.009	0.004	11.281	0.046	0.046	0.000	0.000	0.000	0.000
143	B	163	ALA	0	-0.041	-0.011	10.199	-0.011	-0.011	0.000	0.000	0.000	0.000
144	B	164	THR	0	0.040	0.013	9.283	-0.016	-0.016	0.000	0.000	0.000	0.000
145	B	165	LEU	0	-0.023	-0.008	8.748	-0.057	-0.057	0.000	0.000	0.000	0.000
146	B	166	VAL	0	0.005	-0.003	11.281	0.046	0.046	0.000	0.000	0.000	0.000
147	B	167	PRO	0	-0.018	-0.006	12.147	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	168	VAL	0	-0.045	-0.013	14.930	0.028	0.028	0.000	0.000	0.000	0.000
149	B	169	GLY	0	0.030	0.027	18.704	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	170	ASP	-1	-0.850	-0.933	21.779	-0.102	-0.102	0.000	0.000	0.000	0.000
151	B	171	ASP	-1	-0.846	-0.928	24.338	-0.061	-0.061	0.000	0.000	0.000	0.000
152	B	172	GLN	0	-0.077	-0.046	21.154	0.001	0.001	0.000	0.000	0.000	0.000
153	B	173	LEU	0	0.078	0.042	21.607	0.001	0.001	0.000	0.000	0.000	0.000
154	B	174	PRO	0	-0.022	-0.001	23.820	0.003	0.003	0.000	0.000	0.000	0.000
155	B	175	MET	0	-0.026	0.004	19.654	0.004	0.004	0.000	0.000	0.000	0.000
156	B	176	LEU	0	0.049	0.023	17.146	0.006	0.006	0.000	0.000	0.000	0.000
157	B	177	GLU	-1	-0.857	-0.946	21.160	-0.080	-0.080	0.000	0.000	0.000	0.000
158	B	178	GLN	0	-0.009	-0.003	23.654	0.005	0.005	0.000	0.000	0.000	0.000
159	B	179	THR	0	-0.002	-0.005	18.786	0.010	0.010	0.000	0.000	0.000	0.000
160	B	180	ARG	1	0.851	0.934	18.920	0.101	0.101	0.000	0.000	0.000	0.000
161	B	181	GLU	-1	-0.818	-0.874	21.622	-0.036	-0.036	0.000	0.000	0.000	0.000
162	B	182	ILE	0	-0.013	-0.012	24.226	0.005	0.005	0.000	0.000	0.000	0.000
163	B	183	VAL	0	-0.013	0.000	19.126	0.007	0.007	0.000	0.000	0.000	0.000
164	B	184	ARG	1	0.795	0.875	22.331	0.054	0.054	0.000	0.000	0.000	0.000
165	B	185	ARG	1	0.909	0.941	24.305	0.009	0.009	0.000	0.000	0.000	0.000
166	B	186	PHE	0	-0.008	-0.013	23.578	0.004	0.004	0.000	0.000	0.000	0.000
167	B	187	ASN	0	-0.024	-0.039	20.523	0.014	0.014	0.000	0.000	0.000	0.000
168	B	188	ALA	0	-0.042	-0.008	24.826	0.002	0.002	0.000	0.000	0.000	0.000
169	B	189	LEU	0	-0.043	-0.011	28.304	0.001	0.001	0.000	0.000	0.000	0.000
170	B	190	TYR	0	-0.026	-0.004	26.924	0.002	0.002	0.000	0.000	0.000	0.000
171	B	191	ALA	0	0.051	0.008	25.346	0.001	0.001	0.000	0.000	0.000	0.000
172	B	192	PRO	0	-0.014	0.004	22.244	0.002	0.002	0.000	0.000	0.000	0.000
173	B	193	VAL	0	-0.033	-0.016	19.841	0.002	0.002	0.000	0.000	0.000	0.000
174	B	194	LEU	0	-0.009	0.011	17.877	0.014	0.014	0.000	0.000	0.000	0.000
175	B	195	ALA	0	0.023	0.021	14.355	-0.014	-0.014	0.000	0.000	0.000	0.000
176	B	196	GLU	-1	-0.846	-0.919	16.335	-0.054	-0.054	0.000	0.000	0.000	0.000
177	B	197	PRO	0	-0.004	0.014	14.475	-0.020	-0.020	0.000	0.000	0.000	0.000
178	B	198	GLN	0	-0.026	-0.032	13.320	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	199	ALA	0	0.031	0.006	14.550	-0.007	-0.007	0.000	0.000	0.000	0.000
180	B	200	GLN	0	0.012	0.011	10.365	0.002	0.002	0.000	0.000	0.000	0.000
181	B	201	LEU	0	0.030	0.016	15.094	0.016	0.016	0.000	0.000	0.000	0.000
182	B	202	SER	0	0.006	0.005	17.222	-0.027	-0.027	0.000	0.000	0.000	0.000
183	B	203	ARG	1	0.949	0.967	17.809	0.247	0.247	0.000	0.000	0.000	0.000
184	B	204	VAL	0	0.016	0.001	21.614	0.010	0.010	0.000	0.000	0.000	0.000
185	B	205	PRO	0	0.044	0.045	23.048	0.000	0.000	0.000	0.000	0.000	0.000
186	B	206	ARG	1	0.862	0.892	25.445	0.056	0.056	0.000	0.000	0.000	0.000
187	B	207	LEU	0	0.014	0.030	25.707	0.003	0.003	0.000	0.000	0.000	0.000
188	B	208	PRO	0	0.015	0.017	27.449	0.005	0.005	0.000	0.000	0.000	0.000
189	B	209	GLY	0	0.000	-0.006	31.069	0.000	0.000	0.000	0.000	0.000	0.000
190	B	210	LEU	0	-0.001	-0.015	33.112	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	211	ASP	-1	-0.768	-0.880	35.429	-0.029	-0.029	0.000	0.000	0.000	0.000
192	B	212	GLY	0	-0.006	0.004	36.213	0.001	0.001	0.000	0.000	0.000	0.000
193	B	213	GLN	0	-0.098	-0.057	35.442	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	214	ALA	0	0.052	0.015	32.342	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	215	LYS	1	0.937	0.960	30.183	0.032	0.032	0.000	0.000	0.000	0.000
196	B	216	MET	0	0.047	0.056	28.822	0.003	0.003	0.000	0.000	0.000	0.000
197	B	217	SER	0	-0.044	-0.039	29.375	0.001	0.001	0.000	0.000	0.000	0.000
198	B	218	LYS	1	1.004	1.002	30.504	0.011	0.011	0.000	0.000	0.000	0.000
199	B	219	SER	0	-0.028	-0.016	32.551	0.001	0.001	0.000	0.000	0.000	0.000
200	B	220	LEU	0	-0.045	-0.015	33.410	0.001	0.001	0.000	0.000	0.000	0.000
201	B	221	GLY	0	0.009	0.017	35.517	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	222	ASN	0	-0.062	-0.018	33.671	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	223	ALA	0	0.025	-0.019	30.348	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	224	ILE	0	-0.002	0.005	30.243	0.003	0.003	0.000	0.000	0.000	0.000
205	B	225	ALA	0	-0.004	-0.015	28.234	-0.004	-0.004	0.000	0.000	0.000	0.000
206	B	226	LEU	0	0.021	0.001	21.772	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	227	GLY	0	0.010	0.009	26.263	0.001	0.001	0.000	0.000	0.000	0.000
208	B	228	ASP	-1	-0.861	-0.916	28.568	-0.021	-0.021	0.000	0.000	0.000	0.000
209	B	229	SER	0	0.074	0.028	31.198	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	230	ALA	0	0.027	-0.003	33.760	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	231	ASP	-1	-0.906	-0.950	34.587	-0.021	-0.021	0.000	0.000	0.000	0.000
212	B	232	GLU	-1	-0.871	-0.945	35.267	-0.020	-0.020	0.000	0.000	0.000	0.000
213	B	233	VAL	0	-0.012	0.010	31.324	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	234	ALA	0	0.033	0.012	34.281	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	235	ARG	1	0.923	0.958	37.226	0.019	0.019	0.000	0.000	0.000	0.000
216	B	236	LYS	1	0.805	0.904	34.160	0.024	0.024	0.000	0.000	0.000	0.000
217	B	237	VAL	0	0.027	0.012	34.266	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	238	MET	0	-0.027	-0.025	36.907	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	239	GLY	0	-0.014	0.012	40.098	0.001	0.001	0.000	0.000	0.000	0.000
220	B	240	MET	0	-0.087	-0.008	34.337	0.000	0.000	0.000	0.000	0.000	0.000
221	B	241	TYR	0	0.036	0.031	38.918	0.001	0.001	0.000	0.000	0.000	0.000
222	B	242	THR	0	-0.019	-0.040	39.049	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	243	ASP	-1	-0.810	-0.919	41.171	-0.041	-0.041	0.000	0.000	0.000	0.000
224	B	244	PRO	0	0.044	0.046	43.935	0.001	0.001	0.000	0.000	0.000	0.000
225	B	245	GLY	0	-0.019	-0.006	47.312	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	246	HIS	1	0.800	0.895	45.590	0.037	0.037	0.000	0.000	0.000	0.000
227	B	247	LEU	0	-0.027	-0.020	48.300	0.000	0.000	0.000	0.000	0.000	0.000
228	B	248	ARG	1	0.804	0.862	50.895	0.027	0.027	0.000	0.000	0.000	0.000
229	B	249	ALA	0	-0.022	-0.024	48.403	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	250	SER	0	0.011	0.004	49.246	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	251	ASP	-1	-0.794	-0.853	50.724	-0.030	-0.030	0.000	0.000	0.000	0.000
232	B	252	PRO	0	0.059	0.059	48.133	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	253	GLY	0	-0.006	0.000	44.828	0.001	0.001	0.000	0.000	0.000	0.000
234	B	254	ARG	1	0.839	0.916	41.930	0.041	0.041	0.000	0.000	0.000	0.000
235	B	255	VAL	0	0.023	-0.006	36.112	0.000	0.000	0.000	0.000	0.000	0.000
236	B	256	GLU	-1	-0.893	-0.942	37.626	-0.055	-0.055	0.000	0.000	0.000	0.000
237	B	257	GLY	0	-0.001	-0.008	37.120	0.003	0.003	0.000	0.000	0.000	0.000
238	B	258	ASN	0	0.000	-0.002	37.693	0.002	0.002	0.000	0.000	0.000	0.000
239	B	259	PRO	0	0.041	0.017	34.164	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	260	VAL	0	0.041	0.004	33.199	-0.004	-0.004	0.000	0.000	0.000	0.000
241	B	261	PHE	0	0.054	0.002	33.235	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	262	THR	0	-0.021	0.012	29.685	-0.006	-0.006	0.000	0.000	0.000	0.000
243	B	263	PHE	0	0.003	-0.001	29.183	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	264	LEU	0	-0.039	-0.022	28.536	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	265	ASP	-1	-0.847	-0.924	28.388	-0.095	-0.095	0.000	0.000	0.000	0.000
246	B	266	ALA	0	-0.047	-0.008	24.562	-0.010	-0.010	0.000	0.000	0.000	0.000
247	B	267	PHE	0	-0.048	-0.035	23.589	-0.008	-0.008	0.000	0.000	0.000	0.000
248	B	268	ASH	0	-0.023	-0.017	25.723	0.003	0.003	0.000	0.000	0.000	0.000
249	B	269	PRO	0	-0.009	-0.001	24.280	-0.005	-0.005	0.000	0.000	0.000	0.000
250	B	270	ASP	-1	-0.849	-0.899	25.804	-0.107	-0.107	0.000	0.000	0.000	0.000
251	B	271	PRO	0	0.045	0.013	26.912	0.009	0.009	0.000	0.000	0.000	0.000
252	B	272	ALA	0	-0.013	-0.003	29.683	0.006	0.006	0.000	0.000	0.000	0.000
253	B	273	ARG	0	0.004	-0.024	30.406	0.010	0.010	0.000	0.000	0.000	0.000
254	B	274	VAL	0	0.000	-0.001	30.100	0.007	0.007	0.000	0.000	0.000	0.000
255	B	275	GLN	0	-0.031	-0.035	33.216	0.009	0.009	0.000	0.000	0.000	0.000
256	B	276	ALA	0	0.075	0.048	35.030	0.004	0.004	0.000	0.000	0.000	0.000
257	B	277	LEU	0	-0.038	-0.024	35.655	0.005	0.005	0.000	0.000	0.000	0.000
258	B	278	LYS	1	0.808	0.900	32.486	0.085	0.085	0.000	0.000	0.000	0.000
259	B	279	ASP	-1	-0.845	-0.902	38.411	-0.060	-0.060	0.000	0.000	0.000	0.000
260	B	280	GLN	0	-0.007	-0.032	41.340	0.001	0.001	0.000	0.000	0.000	0.000
261	B	281	TYR	0	-0.076	-0.063	41.093	0.002	0.002	0.000	0.000	0.000	0.000
262	B	282	ARG	1	0.912	0.964	38.646	0.061	0.061	0.000	0.000	0.000	0.000
263	B	283	ALA	0	-0.068	-0.020	44.394	0.002	0.002	0.000	0.000	0.000	0.000
264	B	284	GLY	0	0.049	0.018	47.146	0.001	0.001	0.000	0.000	0.000	0.000
265	B	285	GLY	0	0.006	0.002	46.919	0.002	0.002	0.000	0.000	0.000	0.000
266	B	286	LEU	0	-0.093	-0.018	40.285	0.000	0.000	0.000	0.000	0.000	0.000
267	B	287	GLY	0	0.040	0.017	44.690	0.000	0.000	0.000	0.000	0.000	0.000
268	B	288	ASP	-1	-0.744	-0.864	42.178	-0.040	-0.040	0.000	0.000	0.000	0.000
269	B	289	VAL	0	0.014	0.019	41.448	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	290	LYS	1	0.926	0.967	39.064	0.049	0.049	0.000	0.000	0.000	0.000
271	B	291	VAL	0	-0.015	0.003	37.042	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	292	LYS	1	0.834	0.910	37.341	0.034	0.034	0.000	0.000	0.000	0.000
273	B	293	LYS	1	0.959	0.957	36.918	0.033	0.033	0.000	0.000	0.000	0.000
274	B	294	HIS	0	-0.022	0.007	33.020	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	295	LEU	0	0.033	0.026	32.112	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	296	ILE	0	-0.004	-0.013	32.272	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	297	ASP	-1	-0.822	-0.919	32.782	-0.045	-0.045	0.000	0.000	0.000	0.000
278	B	298	VAL	0	-0.098	-0.032	28.382	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	299	LEU	0	0.003	0.004	27.941	-0.006	-0.006	0.000	0.000	0.000	0.000
280	B	300	ASN	0	0.038	0.016	28.121	0.002	0.002	0.000	0.000	0.000	0.000
281	B	301	GLY	0	-0.009	0.003	27.975	0.002	0.002	0.000	0.000	0.000	0.000
282	B	302	VAL	0	-0.031	-0.010	22.670	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	303	LEU	0	-0.020	-0.021	23.708	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	304	ALA	0	-0.024	-0.004	25.858	0.006	0.006	0.000	0.000	0.000	0.000
285	B	305	PRO	0	0.002	0.000	21.764	0.007	0.007	0.000	0.000	0.000	0.000
286	B	306	ILE	0	0.026	0.020	20.930	0.008	0.008	0.000	0.000	0.000	0.000
287	B	307	ARG	1	0.816	0.894	23.072	0.044	0.044	0.000	0.000	0.000	0.000
288	B	308	THR	0	-0.056	-0.034	24.768	0.006	0.006	0.000	0.000	0.000	0.000
289	B	309	ARG	1	0.929	0.965	18.175	0.056	0.056	0.000	0.000	0.000	0.000
290	B	310	ARG	1	0.807	0.881	22.864	0.009	0.009	0.000	0.000	0.000	0.000
291	B	311	ALA	0	0.033	0.030	24.428	0.007	0.007	0.000	0.000	0.000	0.000
292	B	312	GLU	-1	-0.922	-0.967	22.559	0.016	0.016	0.000	0.000	0.000	0.000
293	B	313	TYR	0	0.060	0.010	17.218	0.013	0.013	0.000	0.000	0.000	0.000
294	B	314	GLU	-1	-0.912	-0.941	23.821	0.014	0.014	0.000	0.000	0.000	0.000
295	B	315	ARG	1	0.869	0.941	27.135	-0.037	-0.037	0.000	0.000	0.000	0.000
296	B	316	ASP	-1	-0.947	-0.969	23.820	0.075	0.075	0.000	0.000	0.000	0.000
297	B	317	PRO	0	0.033	0.010	24.272	0.006	0.006	0.000	0.000	0.000	0.000
298	B	318	ASP	-1	-0.853	-0.918	24.710	0.086	0.086	0.000	0.000	0.000	0.000
299	B	319	ALA	0	0.043	0.013	20.457	0.012	0.012	0.000	0.000	0.000	0.000
300	B	320	VAL	0	-0.022	-0.007	20.016	0.012	0.012	0.000	0.000	0.000	0.000
301	B	321	LEU	0	-0.004	-0.003	20.481	0.008	0.008	0.000	0.000	0.000	0.000
302	B	322	ARG	1	0.898	0.954	19.205	-0.114	-0.114	0.000	0.000	0.000	0.000
303	B	323	PHE	0	0.019	0.022	12.754	0.014	0.014	0.000	0.000	0.000	0.000
304	B	324	VAL	0	0.014	0.004	16.255	0.018	0.018	0.000	0.000	0.000	0.000
305	B	325	THR	0	-0.052	-0.041	18.328	0.015	0.015	0.000	0.000	0.000	0.000
306	B	326	GLU	-1	-0.919	-0.963	15.755	0.255	0.255	0.000	0.000	0.000	0.000
307	B	327	GLY	0	-0.017	-0.005	13.802	0.033	0.033	0.000	0.000	0.000	0.000
308	B	328	THR	0	0.040	-0.004	14.728	0.011	0.011	0.000	0.000	0.000	0.000
309	B	329	ALA	0	-0.048	-0.002	17.487	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	330	ARG	1	0.973	0.985	10.344	-0.434	-0.434	0.000	0.000	0.000	0.000
311	B	331	GLY	0	0.044	0.010	13.310	0.018	0.018	0.000	0.000	0.000	0.000
312	B	332	ARG	1	0.832	0.891	14.254	-0.139	-0.139	0.000	0.000	0.000	0.000
313	B	333	GLU	-1	-0.930	-0.947	14.866	0.231	0.231	0.000	0.000	0.000	0.000
314	B	334	VAL	0	-0.022	-0.015	10.959	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	335	ALA	0	-0.001	0.001	14.260	-0.026	-0.026	0.000	0.000	0.000	0.000
316	B	336	ALA	0	-0.005	-0.017	17.111	-0.021	-0.021	0.000	0.000	0.000	0.000
317	B	337	GLN	0	-0.041	-0.015	14.188	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	338	THR	0	-0.023	-0.014	15.617	-0.013	-0.013	0.000	0.000	0.000	0.000
319	B	339	LEU	0	0.002	0.001	18.067	-0.020	-0.020	0.000	0.000	0.000	0.000
320	B	340	GLY	0	0.003	0.031	21.269	-0.012	-0.012	0.000	0.000	0.000	0.000
321	B	341	GLN	0	0.024	0.002	19.128	-0.023	-0.023	0.000	0.000	0.000	0.000
322	B	342	VAL	0	0.013	-0.001	21.123	-0.013	-0.013	0.000	0.000	0.000	0.000
323	B	343	ARG	1	0.886	0.925	23.526	-0.095	-0.095	0.000	0.000	0.000	0.000
324	B	344	ARG	1	0.908	0.956	23.857	-0.074	-0.074	0.000	0.000	0.000	0.000
325	B	345	ALA	0	-0.084	-0.035	24.650	-0.006	-0.006	0.000	0.000	0.000	0.000
326	B	346	MET	0	-0.039	-0.025	26.737	-0.008	-0.008	0.000	0.000	0.000	0.000
327	B	347	ARG	1	0.802	0.918	29.288	-0.034	-0.034	0.000	0.000	0.000	0.000
328	B	348	LEU	0	0.027	0.031	29.382	-0.003	-0.003	0.000	0.000	0.000	0.000
329	B	349	PHE	0	0.015	-0.015	32.363	0.003	0.003	0.000	0.000	0.000	0.000
330	B	350	GLY	0	0.002	-0.003	33.730	0.002	0.002	0.000	0.000	0.000	0.000
331	B	351	HIS	0	-0.022	0.011	27.597	0.008	0.008	0.000	0.000	0.000	0.000

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