FMO DATABASE

FMODB ID: QYMNY

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4751822.999947
FMO2-HF: Nuclear repulsion	4626643.704772
FMO2-HF: Total energy	-125179.295175
FMO2-MP2: Total energy	-125550.335765

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.
4.46	-0.904	13.15	-0.823	-6.962	-0.025

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 : 0.008 / q_NPA : 0.016

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	-0.038	0.000	3.787	-0.991	0.755	-0.020	-0.861	-0.865	0.002
4	B	24	ARG	1	0.999	1.017	4.357	0.197	0.327	-0.001	-0.021	-0.108	0.000
5	B	25	VAL	0	-0.009	-0.015	6.424	0.039	0.039	0.000	0.000	0.000	0.000
6	B	26	LEU	0	0.002	0.016	8.492	-0.026	-0.026	0.000	0.000	0.000	0.000
7	B	27	THR	0	-0.040	-0.025	11.716	0.022	0.022	0.000	0.000	0.000	0.000
8	B	28	GLY	0	0.044	0.006	14.082	-0.016	-0.016	0.000	0.000	0.000	0.000
9	B	29	ASP	-1	-0.862	-0.905	17.133	-0.028	-0.028	0.000	0.000	0.000	0.000
10	B	30	ARG	1	0.867	0.935	20.760	0.020	0.020	0.000	0.000	0.000	0.000
11	B	31	PRO	0	0.006	0.011	22.813	0.004	0.004	0.000	0.000	0.000	0.000
12	B	32	THR	0	-0.034	-0.012	25.285	0.003	0.003	0.000	0.000	0.000	0.000
13	B	33	GLY	0	0.019	-0.005	27.269	0.003	0.003	0.000	0.000	0.000	0.000
14	B	34	ALA	0	-0.049	-0.026	26.368	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	35	LEU	0	0.005	0.018	20.345	0.004	0.004	0.000	0.000	0.000	0.000
16	B	36	HIS	0	0.003	-0.012	24.717	0.003	0.003	0.000	0.000	0.000	0.000
17	B	37	LEU	0	0.046	0.001	24.343	0.000	0.000	0.000	0.000	0.000	0.000
18	B	38	GLY	0	0.028	0.006	24.178	0.004	0.004	0.000	0.000	0.000	0.000
19	B	39	HIS	0	0.039	0.040	20.954	0.005	0.005	0.000	0.000	0.000	0.000
20	B	40	LEU	0	0.009	0.008	19.501	0.001	0.001	0.000	0.000	0.000	0.000
21	B	41	ALA	0	0.015	0.011	19.170	0.006	0.006	0.000	0.000	0.000	0.000
22	B	42	GLY	0	-0.020	-0.001	20.199	0.007	0.007	0.000	0.000	0.000	0.000
23	B	43	SER	0	-0.015	-0.020	16.024	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	44	LEU	0	0.015	-0.006	15.303	0.007	0.007	0.000	0.000	0.000	0.000
25	B	45	GLN	0	0.053	0.017	14.999	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	46	ASN	0	-0.075	-0.049	13.020	0.039	0.039	0.000	0.000	0.000	0.000
27	B	47	ARG	1	0.864	0.933	10.763	0.069	0.069	0.000	0.000	0.000	0.000
28	B	48	VAL	0	0.023	0.020	9.937	-0.025	-0.025	0.000	0.000	0.000	0.000
29	B	49	ARG	1	0.947	0.963	9.978	-0.169	-0.169	0.000	0.000	0.000	0.000
30	B	50	LEU	0	-0.033	0.024	6.892	0.081	0.081	0.000	0.000	0.000	0.000
31	B	51	GLN	0	0.067	0.029	5.603	0.012	0.012	0.000	0.000	0.000	0.000
32	B	52	ASP	-1	-0.923	-0.963	4.089	-0.377	-0.277	-0.001	-0.022	-0.078	0.000
33	B	53	GLU	-1	-0.912	-0.916	3.125	1.104	2.619	0.086	-0.751	-0.850	-0.006
34	B	54	ALA	0	-0.085	-0.069	1.996	1.013	-2.292	10.589	-4.743	-2.541	-0.002
35	B	55	GLU	-1	-0.881	-0.911	2.551	3.479	-1.926	2.468	5.393	-2.455	-0.019
36	B	56	LEU	0	-0.023	-0.008	3.454	0.160	0.015	0.029	0.182	-0.065	0.000
37	B	57	PHE	0	-0.012	-0.011	7.011	-0.059	-0.059	0.000	0.000	0.000	0.000
38	B	58	VAL	0	-0.011	-0.012	10.151	0.035	0.035	0.000	0.000	0.000	0.000
39	B	59	LEU	0	0.015	0.011	13.513	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	60	LEU	0	0.009	0.006	16.539	0.012	0.012	0.000	0.000	0.000	0.000
41	B	61	ALA	0	0.004	-0.004	19.936	0.000	0.000	0.000	0.000	0.000	0.000
42	B	62	ASP	-1	-0.807	-0.887	21.945	-0.050	-0.050	0.000	0.000	0.000	0.000
43	B	63	VAL	0	0.054	0.021	24.508	0.005	0.005	0.000	0.000	0.000	0.000
44	B	64	GLN	0	-0.020	-0.012	23.506	0.005	0.005	0.000	0.000	0.000	0.000
45	B	65	ALA	0	-0.007	-0.011	26.191	0.005	0.005	0.000	0.000	0.000	0.000
46	B	66	LEU	0	0.074	0.037	27.766	0.004	0.004	0.000	0.000	0.000	0.000
47	B	67	THR	0	-0.161	-0.057	29.068	0.003	0.003	0.000	0.000	0.000	0.000
48	B	68	ASP	-1	-0.806	-0.925	30.959	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	69	HIS	0	-0.004	-0.008	31.635	0.002	0.002	0.000	0.000	0.000	0.000
50	B	70	PHE	0	-0.009	0.004	33.621	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	71	ASP	-1	-0.898	-0.950	34.927	-0.021	-0.021	0.000	0.000	0.000	0.000
52	B	72	ARG	1	0.864	0.947	35.223	0.022	0.022	0.000	0.000	0.000	0.000
53	B	73	PRO	0	0.031	0.006	33.083	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	74	GLU	-1	-0.897	-0.955	32.470	-0.035	-0.035	0.000	0.000	0.000	0.000
55	B	75	GLN	0	-0.002	-0.005	31.388	0.000	0.000	0.000	0.000	0.000	0.000
56	B	76	VAL	0	-0.012	0.009	27.665	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	77	ARG	1	0.967	0.993	28.093	0.041	0.041	0.000	0.000	0.000	0.000
58	B	78	GLU	-1	-0.937	-0.972	28.120	-0.035	-0.035	0.000	0.000	0.000	0.000
59	B	79	ASN	0	-0.072	-0.062	26.895	0.000	0.000	0.000	0.000	0.000	0.000
60	B	80	VAL	0	0.014	0.023	22.618	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	81	LEU	0	0.063	0.012	22.665	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	82	ALA	0	0.009	0.013	23.627	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	83	VAL	0	0.002	0.004	20.279	0.002	0.002	0.000	0.000	0.000	0.000
64	B	84	ALA	0	0.008	0.020	19.053	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	85	LEU	0	0.001	0.006	19.236	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	86	ASP	-1	-0.781	-0.895	20.968	-0.035	-0.035	0.000	0.000	0.000	0.000
67	B	87	TYR	0	-0.117	-0.095	16.093	0.000	0.000	0.000	0.000	0.000	0.000
68	B	88	LEU	0	0.023	0.018	15.782	0.002	0.002	0.000	0.000	0.000	0.000
69	B	89	ALA	0	0.002	0.001	17.675	0.003	0.003	0.000	0.000	0.000	0.000
70	B	90	ALA	0	-0.041	-0.029	17.537	0.010	0.010	0.000	0.000	0.000	0.000
71	B	91	GLY	0	-0.071	-0.036	15.868	0.015	0.015	0.000	0.000	0.000	0.000
72	B	92	LEU	0	-0.101	-0.031	11.516	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	93	ASP	-1	-0.845	-0.951	10.485	-0.259	-0.259	0.000	0.000	0.000	0.000
74	B	94	PRO	0	-0.015	-0.020	10.645	-0.058	-0.058	0.000	0.000	0.000	0.000
75	B	95	GLN	0	-0.022	-0.011	10.133	-0.012	-0.012	0.000	0.000	0.000	0.000
76	B	96	LYS	1	0.890	0.953	6.055	0.323	0.323	0.000	0.000	0.000	0.000
77	B	97	THR	0	-0.053	0.003	6.330	-0.028	-0.028	0.000	0.000	0.000	0.000
78	B	98	THR	0	0.006	0.006	8.590	0.018	0.018	0.000	0.000	0.000	0.000
79	B	99	CYS	0	-0.044	-0.012	10.892	0.035	0.035	0.000	0.000	0.000	0.000
80	B	100	VAL	0	-0.004	-0.009	13.896	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	101	VAL	0	0.044	0.036	16.675	0.012	0.012	0.000	0.000	0.000	0.000
82	B	102	GLN	0	0.047	0.004	20.425	0.002	0.002	0.000	0.000	0.000	0.000
83	B	103	SER	0	-0.076	-0.100	21.302	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	104	ALA	0	-0.035	-0.002	21.894	0.003	0.003	0.000	0.000	0.000	0.000
85	B	105	VAL	0	-0.013	-0.006	18.292	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	106	PRO	0	0.027	0.014	21.600	0.004	0.004	0.000	0.000	0.000	0.000
87	B	107	GLU	-1	-0.745	-0.864	20.971	-0.083	-0.083	0.000	0.000	0.000	0.000
88	B	108	LEU	0	0.001	-0.002	18.270	0.003	0.003	0.000	0.000	0.000	0.000
89	B	109	ALA	0	-0.007	0.025	22.155	0.006	0.006	0.000	0.000	0.000	0.000
90	B	110	GLU	-1	-0.834	-0.911	25.098	-0.057	-0.057	0.000	0.000	0.000	0.000
91	B	111	LEU	0	-0.008	-0.011	20.438	0.004	0.004	0.000	0.000	0.000	0.000
92	B	112	THR	0	-0.008	-0.030	24.396	0.004	0.004	0.000	0.000	0.000	0.000
93	B	113	VAL	0	-0.028	-0.010	25.921	0.004	0.004	0.000	0.000	0.000	0.000
94	B	114	TYR	0	-0.010	-0.014	25.967	0.004	0.004	0.000	0.000	0.000	0.000
95	B	115	PHE	0	0.015	-0.010	21.341	0.003	0.003	0.000	0.000	0.000	0.000
96	B	116	LEU	0	-0.033	0.006	27.165	0.004	0.004	0.000	0.000	0.000	0.000
97	B	117	ASN	0	-0.021	-0.002	30.355	0.004	0.004	0.000	0.000	0.000	0.000
98	B	118	LEU	0	-0.115	-0.053	26.466	0.002	0.002	0.000	0.000	0.000	0.000
99	B	119	VAL	0	-0.008	0.007	29.626	0.002	0.002	0.000	0.000	0.000	0.000
100	B	120	THR	0	0.031	0.018	31.662	0.000	0.000	0.000	0.000	0.000	0.000
101	B	121	VAL	0	0.082	0.021	34.431	0.000	0.000	0.000	0.000	0.000	0.000
102	B	122	SER	0	-0.007	-0.027	36.523	0.000	0.000	0.000	0.000	0.000	0.000
103	B	123	HIS	0	0.008	0.020	29.633	0.002	0.002	0.000	0.000	0.000	0.000
104	B	124	LEU	0	-0.018	-0.006	30.206	0.001	0.001	0.000	0.000	0.000	0.000
105	B	125	ARG	1	0.885	0.947	32.986	0.010	0.010	0.000	0.000	0.000	0.000
106	B	126	GLN	0	-0.046	-0.018	33.632	0.000	0.000	0.000	0.000	0.000	0.000
107	B	127	ASN	0	0.059	0.061	27.959	0.003	0.003	0.000	0.000	0.000	0.000
108	B	128	PRO	0	0.032	-0.003	30.307	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	129	THR	0	0.035	0.006	27.540	0.001	0.001	0.000	0.000	0.000	0.000
110	B	130	VAL	0	0.015	0.010	30.474	0.000	0.000	0.000	0.000	0.000	0.000
111	B	131	LYS	1	0.968	0.986	31.676	0.002	0.002	0.000	0.000	0.000	0.000
112	B	132	ALA	0	-0.003	0.001	33.288	0.000	0.000	0.000	0.000	0.000	0.000
113	B	133	GLU	-1	-0.908	-0.929	29.003	-0.013	-0.013	0.000	0.000	0.000	0.000
114	B	134	ILE	0	-0.014	-0.017	33.825	0.000	0.000	0.000	0.000	0.000	0.000
115	B	135	ALA	0	-0.046	-0.023	36.580	0.000	0.000	0.000	0.000	0.000	0.000
116	B	136	GLN	0	-0.026	-0.007	36.087	0.001	0.001	0.000	0.000	0.000	0.000
117	B	137	LYS	1	0.785	0.891	33.326	0.015	0.015	0.000	0.000	0.000	0.000
118	B	138	GLY	0	0.010	0.021	38.524	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	139	TYR	0	0.011	0.008	35.246	0.000	0.000	0.000	0.000	0.000	0.000
120	B	140	GLY	0	0.034	0.020	41.135	0.000	0.000	0.000	0.000	0.000	0.000
121	B	141	GLU	-1	-0.900	-0.988	41.370	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	142	ARG	1	0.885	0.965	42.316	0.009	0.009	0.000	0.000	0.000	0.000
123	B	143	VAL	0	-0.015	0.002	36.223	0.000	0.000	0.000	0.000	0.000	0.000
124	B	144	PRO	0	0.023	0.021	35.592	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	145	ALA	0	0.047	0.012	35.539	0.000	0.000	0.000	0.000	0.000	0.000
126	B	146	GLY	0	0.027	0.004	32.191	0.000	0.000	0.000	0.000	0.000	0.000
127	B	147	PHE	0	0.008	0.004	30.830	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	148	PHE	0	-0.023	-0.017	31.094	0.000	0.000	0.000	0.000	0.000	0.000
129	B	149	VAL	0	0.010	-0.005	29.525	0.001	0.001	0.000	0.000	0.000	0.000
130	B	150	TYR	0	-0.094	-0.064	25.494	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	151	PRO	0	-0.004	0.002	25.262	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	152	VAL	0	0.036	0.006	24.128	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	153	SER	0	-0.032	-0.006	23.951	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	154	GLN	0	0.060	0.017	20.848	0.000	0.000	0.000	0.000	0.000	0.000
135	B	155	ALA	0	0.016	0.014	19.642	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	156	ALA	0	-0.005	0.001	19.585	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	157	ASP	-1	-0.813	-0.909	17.632	-0.070	-0.070	0.000	0.000	0.000	0.000
138	B	158	ILE	0	-0.040	-0.040	14.913	-0.011	-0.011	0.000	0.000	0.000	0.000
139	B	159	ALA	0	-0.029	-0.022	14.828	-0.011	-0.011	0.000	0.000	0.000	0.000
140	B	160	ALA	0	-0.002	0.005	16.466	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	161	PHE	0	-0.006	-0.012	11.993	-0.011	-0.011	0.000	0.000	0.000	0.000
142	B	162	GLY	0	-0.020	-0.004	11.234	-0.024	-0.024	0.000	0.000	0.000	0.000
143	B	163	ALA	0	-0.040	-0.011	10.129	-0.012	-0.012	0.000	0.000	0.000	0.000
144	B	164	THR	0	0.033	0.010	9.211	0.010	0.010	0.000	0.000	0.000	0.000
145	B	165	LEU	0	-0.014	-0.005	8.720	0.033	0.033	0.000	0.000	0.000	0.000
146	B	166	VAL	0	0.013	0.002	11.200	-0.015	-0.015	0.000	0.000	0.000	0.000
147	B	167	PRO	0	-0.027	-0.013	12.104	0.009	0.009	0.000	0.000	0.000	0.000
148	B	168	VAL	0	-0.027	-0.003	14.925	-0.012	-0.012	0.000	0.000	0.000	0.000
149	B	169	GLY	0	-0.015	0.011	18.699	0.007	0.007	0.000	0.000	0.000	0.000
150	B	170	ASP	-1	-0.852	-0.936	21.774	0.028	0.028	0.000	0.000	0.000	0.000
151	B	171	ASP	-1	-0.875	-0.961	24.336	0.008	0.008	0.000	0.000	0.000	0.000
152	B	172	GLN	0	-0.071	-0.046	20.657	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	173	LEU	0	0.094	0.045	21.635	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	174	PRO	0	-0.033	0.000	23.735	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	175	MET	0	-0.009	0.011	19.495	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	176	LEU	0	0.043	0.018	17.083	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	177	GLU	-1	-0.943	-0.995	21.073	0.006	0.006	0.000	0.000	0.000	0.000
158	B	178	GLN	0	0.012	0.009	23.557	0.000	0.000	0.000	0.000	0.000	0.000
159	B	179	THR	0	0.022	0.004	18.624	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	180	ARG	1	0.917	0.953	18.699	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	181	GLU	-1	-0.935	-0.941	21.521	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	182	ILE	0	0.021	0.003	23.996	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	183	VAL	0	-0.017	-0.001	19.093	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	184	ARG	1	0.858	0.919	22.238	0.008	0.008	0.000	0.000	0.000	0.000
165	B	185	ARG	1	0.952	0.951	24.203	0.018	0.018	0.000	0.000	0.000	0.000
166	B	186	PHE	0	-0.005	-0.008	23.755	0.000	0.000	0.000	0.000	0.000	0.000
167	B	187	ASN	0	-0.025	-0.033	20.421	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	188	ALA	0	-0.045	-0.010	24.733	0.000	0.000	0.000	0.000	0.000	0.000
169	B	189	LEU	0	-0.043	-0.014	28.207	0.001	0.001	0.000	0.000	0.000	0.000
170	B	190	TYR	0	-0.029	-0.001	26.835	0.001	0.001	0.000	0.000	0.000	0.000
171	B	191	ALA	0	0.028	-0.004	25.259	0.001	0.001	0.000	0.000	0.000	0.000
172	B	192	PRO	0	-0.013	0.001	22.130	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	193	VAL	0	-0.025	-0.008	19.763	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	194	LEU	0	-0.009	0.007	17.804	-0.011	-0.011	0.000	0.000	0.000	0.000
175	B	195	ALA	0	0.027	0.022	14.252	0.007	0.007	0.000	0.000	0.000	0.000
176	B	196	GLU	-1	-0.870	-0.924	16.236	-0.012	-0.012	0.000	0.000	0.000	0.000
177	B	197	PRO	0	0.009	0.019	14.370	0.001	0.001	0.000	0.000	0.000	0.000
178	B	198	GLN	0	-0.030	-0.024	13.225	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	199	ALA	0	0.041	0.009	14.449	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	200	GLN	0	0.018	0.024	10.807	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	201	LEU	0	0.031	0.010	15.094	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	202	SER	0	0.003	0.006	17.224	0.015	0.015	0.000	0.000	0.000	0.000
183	B	203	ARG	1	0.955	0.967	17.542	-0.117	-0.117	0.000	0.000	0.000	0.000
184	B	204	VAL	0	0.016	0.001	21.618	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	205	PRO	0	0.036	0.040	23.048	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	206	ARG	1	0.920	0.941	25.444	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	207	LEU	0	0.009	0.034	25.701	0.000	0.000	0.000	0.000	0.000	0.000
188	B	208	PRO	0	0.016	0.016	27.447	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	209	GLY	0	0.010	-0.008	31.065	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	210	LEU	0	0.004	-0.011	33.083	0.001	0.001	0.000	0.000	0.000	0.000
191	B	211	ASP	-1	-0.802	-0.904	35.425	0.001	0.001	0.000	0.000	0.000	0.000
192	B	212	GLY	0	0.004	0.010	36.214	0.000	0.000	0.000	0.000	0.000	0.000
193	B	213	GLN	0	-0.088	-0.050	35.200	0.001	0.001	0.000	0.000	0.000	0.000
194	B	214	ALA	0	0.051	0.017	32.280	0.001	0.001	0.000	0.000	0.000	0.000
195	B	215	LYS	1	0.933	0.955	30.304	0.004	0.004	0.000	0.000	0.000	0.000
196	B	216	MET	0	0.053	0.057	28.841	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	217	SER	0	-0.056	-0.045	29.367	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	218	LYS	1	0.993	0.999	30.330	0.021	0.021	0.000	0.000	0.000	0.000
199	B	219	SER	0	-0.041	-0.024	32.591	0.000	0.000	0.000	0.000	0.000	0.000
200	B	220	LEU	0	-0.045	-0.014	33.641	0.000	0.000	0.000	0.000	0.000	0.000
201	B	221	GLY	0	0.015	0.021	35.569	0.001	0.001	0.000	0.000	0.000	0.000
202	B	222	ASN	0	-0.058	0.000	33.528	0.000	0.000	0.000	0.000	0.000	0.000
203	B	223	ALA	0	0.036	-0.020	30.299	0.002	0.002	0.000	0.000	0.000	0.000
204	B	224	ILE	0	-0.005	0.001	29.858	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	225	ALA	0	0.005	-0.010	28.308	0.000	0.000	0.000	0.000	0.000	0.000
206	B	226	LEU	0	0.009	0.002	22.005	0.003	0.003	0.000	0.000	0.000	0.000
207	B	227	GLY	0	0.000	0.005	26.343	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	228	ASP	-1	-0.869	-0.926	28.647	-0.010	-0.010	0.000	0.000	0.000	0.000
209	B	229	SER	0	0.068	0.016	31.289	0.001	0.001	0.000	0.000	0.000	0.000
210	B	230	ALA	0	0.025	-0.008	33.854	0.001	0.001	0.000	0.000	0.000	0.000
211	B	231	ASP	-1	-0.870	-0.938	34.689	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	232	GLU	-1	-0.925	-0.964	35.162	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	233	VAL	0	-0.045	0.005	31.608	0.001	0.001	0.000	0.000	0.000	0.000
214	B	234	ALA	0	0.041	0.012	34.277	0.002	0.002	0.000	0.000	0.000	0.000
215	B	235	ARG	1	0.923	0.956	37.223	0.002	0.002	0.000	0.000	0.000	0.000
216	B	236	LYS	1	0.847	0.927	34.362	0.006	0.006	0.000	0.000	0.000	0.000
217	B	237	VAL	0	0.025	0.015	34.240	0.001	0.001	0.000	0.000	0.000	0.000
218	B	238	MET	0	-0.021	-0.027	36.905	0.002	0.002	0.000	0.000	0.000	0.000
219	B	239	GLY	0	-0.028	0.008	40.092	0.000	0.000	0.000	0.000	0.000	0.000
220	B	240	MET	0	-0.084	-0.010	35.399	0.000	0.000	0.000	0.000	0.000	0.000
221	B	241	TYR	0	0.023	0.016	38.915	0.000	0.000	0.000	0.000	0.000	0.000
222	B	242	THR	0	-0.051	-0.052	39.047	0.001	0.001	0.000	0.000	0.000	0.000
223	B	243	ASP	-1	-0.846	-0.945	41.170	0.014	0.014	0.000	0.000	0.000	0.000
224	B	244	PRO	0	0.036	0.042	43.935	0.000	0.000	0.000	0.000	0.000	0.000
225	B	245	GLY	0	0.007	0.004	47.312	0.001	0.001	0.000	0.000	0.000	0.000
226	B	246	HIS	1	0.821	0.926	45.059	-0.013	-0.013	0.000	0.000	0.000	0.000
227	B	247	LEU	0	-0.038	-0.025	48.300	0.000	0.000	0.000	0.000	0.000	0.000
228	B	248	ARG	1	0.910	0.951	50.895	-0.010	-0.010	0.000	0.000	0.000	0.000
229	B	249	ALA	0	-0.022	-0.026	48.388	0.001	0.001	0.000	0.000	0.000	0.000
230	B	250	SER	0	-0.027	-0.012	49.249	0.000	0.000	0.000	0.000	0.000	0.000
231	B	251	ASP	-1	-0.831	-0.923	50.524	0.011	0.011	0.000	0.000	0.000	0.000
232	B	252	PRO	0	0.006	0.032	48.137	0.000	0.000	0.000	0.000	0.000	0.000
233	B	253	GLY	0	0.002	0.006	44.837	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	254	ARG	1	0.895	0.944	41.646	-0.014	-0.014	0.000	0.000	0.000	0.000
235	B	255	VAL	0	0.007	-0.010	36.074	0.000	0.000	0.000	0.000	0.000	0.000
236	B	256	GLU	-1	-0.923	-0.955	37.628	0.021	0.021	0.000	0.000	0.000	0.000
237	B	257	GLY	0	0.011	-0.006	37.118	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	258	ASN	0	0.031	0.017	37.633	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	259	PRO	0	0.044	0.006	34.182	0.002	0.002	0.000	0.000	0.000	0.000
240	B	260	VAL	0	0.069	0.017	33.199	0.001	0.001	0.000	0.000	0.000	0.000
241	B	261	PHE	0	0.033	-0.006	33.236	0.002	0.002	0.000	0.000	0.000	0.000
242	B	262	THR	0	-0.040	0.015	29.777	0.002	0.002	0.000	0.000	0.000	0.000
243	B	263	PHE	0	-0.020	0.007	29.184	0.001	0.001	0.000	0.000	0.000	0.000
244	B	264	LEU	0	-0.037	-0.026	28.538	0.002	0.002	0.000	0.000	0.000	0.000
245	B	265	ASP	-1	-0.870	-0.944	28.421	0.040	0.040	0.000	0.000	0.000	0.000
246	B	266	ALA	0	-0.059	-0.018	24.449	0.005	0.005	0.000	0.000	0.000	0.000
247	B	267	PHE	0	-0.072	-0.044	23.764	0.002	0.002	0.000	0.000	0.000	0.000
248	B	268	ASH	0	-0.111	-0.177	25.725	0.000	0.000	0.000	0.000	0.000	0.000
249	B	269	PRO	0	-0.028	-0.006	24.441	0.003	0.003	0.000	0.000	0.000	0.000
250	B	270	ASP	-1	-0.829	-0.874	25.811	0.056	0.056	0.000	0.000	0.000	0.000
251	B	271	PRO	0	0.053	0.015	26.899	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	272	ALA	0	-0.003	0.003	29.691	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	273	ARG	0	0.048	0.091	29.607	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	274	VAL	0	0.016	0.004	30.443	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	275	GLN	0	-0.061	-0.050	33.233	-0.005	-0.005	0.000	0.000	0.000	0.000
256	B	276	ALA	0	0.105	0.065	35.037	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	277	LEU	0	-0.042	-0.036	35.762	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	278	LYS	1	0.846	0.932	33.155	-0.036	-0.036	0.000	0.000	0.000	0.000
259	B	279	ASP	-1	-0.884	-0.930	38.417	0.029	0.029	0.000	0.000	0.000	0.000
260	B	280	GLN	0	0.017	-0.030	40.956	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	281	TYR	0	-0.121	-0.103	41.114	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	282	ARG	1	0.976	0.998	38.499	-0.027	-0.027	0.000	0.000	0.000	0.000
263	B	283	ALA	0	-0.083	-0.020	44.399	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	284	GLY	0	0.052	0.018	47.129	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	285	GLY	0	0.005	0.001	46.923	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	286	LEU	0	-0.106	-0.012	40.387	0.000	0.000	0.000	0.000	0.000	0.000
267	B	287	GLY	0	0.031	0.014	44.693	0.000	0.000	0.000	0.000	0.000	0.000
268	B	288	ASP	-1	-0.705	-0.833	42.175	0.014	0.014	0.000	0.000	0.000	0.000
269	B	289	VAL	0	0.023	0.022	41.449	0.000	0.000	0.000	0.000	0.000	0.000
270	B	290	LYS	1	0.937	0.965	39.588	-0.021	-0.021	0.000	0.000	0.000	0.000
271	B	291	VAL	0	-0.006	0.011	37.249	0.001	0.001	0.000	0.000	0.000	0.000
272	B	292	LYS	1	0.877	0.934	37.342	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	293	LYS	1	0.953	0.948	36.918	-0.012	-0.012	0.000	0.000	0.000	0.000
274	B	294	HIS	0	0.001	0.026	32.355	0.001	0.001	0.000	0.000	0.000	0.000
275	B	295	LEU	0	0.043	0.004	31.601	0.000	0.000	0.000	0.000	0.000	0.000
276	B	296	ILE	0	-0.004	-0.007	32.272	0.000	0.000	0.000	0.000	0.000	0.000
277	B	297	ASP	-1	-0.898	-0.954	32.782	0.011	0.011	0.000	0.000	0.000	0.000
278	B	298	VAL	0	-0.059	0.006	28.104	0.000	0.000	0.000	0.000	0.000	0.000
279	B	299	LEU	0	-0.015	-0.021	28.021	0.001	0.001	0.000	0.000	0.000	0.000
280	B	300	ASN	0	0.038	0.006	28.119	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	301	GLY	0	-0.001	0.007	28.058	-0.002	-0.002	0.000	0.000	0.000	0.000
282	B	302	VAL	0	-0.029	0.015	22.657	0.000	0.000	0.000	0.000	0.000	0.000
283	B	303	LEU	0	-0.008	-0.022	23.714	-0.003	-0.003	0.000	0.000	0.000	0.000
284	B	304	ALA	0	-0.040	-0.008	25.934	-0.005	-0.005	0.000	0.000	0.000	0.000
285	B	305	PRO	0	-0.008	-0.002	21.852	-0.005	-0.005	0.000	0.000	0.000	0.000
286	B	306	ILE	0	0.047	0.029	21.076	-0.006	-0.006	0.000	0.000	0.000	0.000
287	B	307	ARG	1	0.860	0.935	23.177	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	308	THR	0	-0.065	-0.041	24.755	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	309	ARG	1	0.964	0.989	18.308	0.034	0.034	0.000	0.000	0.000	0.000
290	B	310	ARG	1	0.901	0.948	22.968	0.028	0.028	0.000	0.000	0.000	0.000
291	B	311	ALA	0	0.030	0.033	24.517	-0.003	-0.003	0.000	0.000	0.000	0.000
292	B	312	GLU	-1	-0.919	-0.970	22.662	-0.049	-0.049	0.000	0.000	0.000	0.000
293	B	313	TYR	0	0.056	0.009	17.636	-0.003	-0.003	0.000	0.000	0.000	0.000
294	B	314	GLU	-1	-1.001	-0.991	23.898	-0.035	-0.035	0.000	0.000	0.000	0.000
295	B	315	ARG	1	0.861	0.941	27.208	0.043	0.043	0.000	0.000	0.000	0.000
296	B	316	ASP	-1	-0.919	-0.957	23.520	-0.076	-0.076	0.000	0.000	0.000	0.000
297	B	317	PRO	0	0.012	0.003	24.331	-0.007	-0.007	0.000	0.000	0.000	0.000
298	B	318	ASP	-1	-0.880	-0.954	24.751	-0.072	-0.072	0.000	0.000	0.000	0.000
299	B	319	ALA	0	0.008	0.000	20.591	-0.009	-0.009	0.000	0.000	0.000	0.000
300	B	320	VAL	0	-0.019	-0.002	20.057	-0.013	-0.013	0.000	0.000	0.000	0.000
301	B	321	LEU	0	-0.016	-0.007	20.509	-0.007	-0.007	0.000	0.000	0.000	0.000
302	B	322	ARG	1	0.950	0.978	19.323	0.105	0.105	0.000	0.000	0.000	0.000
303	B	323	PHE	0	0.048	0.032	12.879	-0.005	-0.005	0.000	0.000	0.000	0.000
304	B	324	VAL	0	0.003	0.003	16.261	-0.013	-0.013	0.000	0.000	0.000	0.000
305	B	325	THR	0	-0.058	-0.035	18.313	-0.007	-0.007	0.000	0.000	0.000	0.000
306	B	326	GLU	-1	-0.918	-0.967	15.877	-0.183	-0.183	0.000	0.000	0.000	0.000
307	B	327	GLY	0	-0.010	-0.001	13.774	-0.017	-0.017	0.000	0.000	0.000	0.000
308	B	328	THR	0	0.037	-0.003	14.704	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	329	ALA	0	-0.045	0.000	17.476	0.005	0.005	0.000	0.000	0.000	0.000
310	B	330	ARG	1	0.995	0.998	10.118	0.300	0.300	0.000	0.000	0.000	0.000
311	B	331	GLY	0	0.036	0.002	13.330	-0.006	-0.006	0.000	0.000	0.000	0.000
312	B	332	ARG	1	0.836	0.900	14.276	0.100	0.100	0.000	0.000	0.000	0.000
313	B	333	GLU	-1	-0.911	-0.935	14.755	-0.144	-0.144	0.000	0.000	0.000	0.000
314	B	334	VAL	0	-0.052	-0.032	11.140	0.002	0.002	0.000	0.000	0.000	0.000
315	B	335	ALA	0	-0.001	0.001	14.258	0.012	0.012	0.000	0.000	0.000	0.000
316	B	336	ALA	0	-0.001	-0.014	17.096	0.012	0.012	0.000	0.000	0.000	0.000
317	B	337	GLN	0	-0.036	-0.017	13.254	0.003	0.003	0.000	0.000	0.000	0.000
318	B	338	THR	0	-0.014	-0.003	15.485	0.007	0.007	0.000	0.000	0.000	0.000
319	B	339	LEU	0	0.011	0.002	18.026	0.011	0.011	0.000	0.000	0.000	0.000
320	B	340	GLY	0	-0.010	0.022	21.231	0.008	0.008	0.000	0.000	0.000	0.000
321	B	341	GLN	0	-0.026	-0.012	18.943	0.009	0.009	0.000	0.000	0.000	0.000
322	B	342	VAL	0	0.021	0.003	21.093	0.008	0.008	0.000	0.000	0.000	0.000
323	B	343	ARG	1	0.892	0.918	23.470	0.075	0.075	0.000	0.000	0.000	0.000
324	B	344	ARG	1	0.976	0.989	24.905	0.060	0.060	0.000	0.000	0.000	0.000
325	B	345	ALA	0	-0.109	-0.051	24.600	0.004	0.004	0.000	0.000	0.000	0.000
326	B	346	MET	0	-0.044	-0.017	26.672	0.005	0.005	0.000	0.000	0.000	0.000
327	B	347	ARG	1	0.807	0.919	29.130	0.039	0.039	0.000	0.000	0.000	0.000
328	B	348	LEU	0	0.023	0.029	28.989	0.003	0.003	0.000	0.000	0.000	0.000
329	B	349	PHE	0	0.019	-0.011	32.315	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	350	GLY	0	0.000	-0.003	33.695	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	351	HIS	0	-0.042	0.003	28.174	-0.004	-0.004	0.000	0.000	0.000	0.000

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