FMO DATABASE

FMODB ID: R8Z58

Calculation Name: 1YBI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q45871

Base Structure: X-ray

Registration Date: 2023-09-24

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4082165.095595
FMO2-HF: Nuclear repulsion	3968633.869099
FMO2-HF: Total energy	-113531.226496
FMO2-MP2: Total energy	-113869.005563

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(A:10:SER)

Summations of interaction energy for fragment #1(A:10:SER)

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.
-6.335	-1.133	0.081	-2.579	-2.702	0.008

Interaction energy analysis for fragmet #1(A:10:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.032

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	12	ASN	0	0.045	0.021	2.863	-3.903	-0.077	0.057	-1.998	-1.884	0.005
4	A	13	ASP	-1	-0.845	-0.913	4.787	0.961	1.077	-0.001	-0.018	-0.097	0.000
5	A	14	LYS	1	0.853	0.935	3.364	-2.212	-1.063	0.026	-0.557	-0.617	0.003
6	A	15	ILE	0	0.006	0.003	8.129	0.087	0.087	0.000	0.000	0.000	0.000
7	A	16	VAL	0	-0.002	-0.005	8.977	-0.116	-0.116	0.000	0.000	0.000	0.000
8	A	17	THR	0	0.016	0.003	11.850	0.081	0.081	0.000	0.000	0.000	0.000
9	A	18	ILE	0	-0.020	-0.024	13.525	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	19	SER	0	0.022	0.028	15.818	0.028	0.028	0.000	0.000	0.000	0.000
11	A	20	CYS	0	-0.020	-0.006	18.049	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.840	0.911	17.376	0.158	0.158	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.060	-0.036	20.484	0.005	0.005	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.854	-0.930	23.292	-0.080	-0.080	0.000	0.000	0.000	0.000
15	A	24	THR	0	0.029	0.017	20.494	0.001	0.001	0.000	0.000	0.000	0.000
16	A	25	ASN	0	-0.081	-0.036	21.606	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.062	-0.025	23.682	0.005	0.005	0.000	0.000	0.000	0.000
18	A	27	PHE	0	0.033	-0.001	17.928	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	28	PHE	0	-0.001	-0.017	17.615	0.016	0.016	0.000	0.000	0.000	0.000
20	A	29	TYR	0	0.017	0.028	20.488	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	30	GLN	0	-0.018	-0.016	22.052	0.017	0.017	0.000	0.000	0.000	0.000
22	A	31	VAL	0	0.043	0.023	24.107	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	32	ALA	0	-0.009	0.002	27.391	0.003	0.003	0.000	0.000	0.000	0.000
24	A	33	GLY	0	0.024	0.020	26.070	0.003	0.003	0.000	0.000	0.000	0.000
25	A	34	ASN	0	-0.061	-0.024	26.760	0.003	0.003	0.000	0.000	0.000	0.000
26	A	35	VAL	0	0.004	-0.010	21.808	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.067	-0.029	24.585	0.003	0.003	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.043	-0.016	22.599	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	38	PHE	0	-0.010	-0.007	24.694	0.008	0.008	0.000	0.000	0.000	0.000
30	A	39	GLN	0	0.015	0.016	24.891	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.045	0.024	19.557	0.019	0.019	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.090	-0.072	23.212	0.008	0.008	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.826	0.915	21.019	0.164	0.164	0.000	0.000	0.000	0.000
34	A	43	ASN	0	0.004	-0.007	21.944	0.008	0.008	0.000	0.000	0.000	0.000
35	A	44	TYR	0	0.036	0.006	20.155	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	45	LEU	0	0.010	0.016	20.492	0.000	0.000	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.753	-0.859	20.008	-0.109	-0.109	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.812	0.916	16.331	0.142	0.142	0.000	0.000	0.000	0.000
39	A	48	TRP	0	-0.024	-0.037	14.341	0.057	0.057	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.827	0.919	10.795	-0.256	-0.256	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.018	0.005	7.474	0.043	0.043	0.000	0.000	0.000	0.000
42	A	51	ILE	0	-0.010	-0.017	8.948	0.207	0.207	0.000	0.000	0.000	0.000
43	A	52	TYR	0	-0.036	-0.017	6.102	-0.149	-0.149	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.798	-0.893	8.198	0.359	0.359	0.000	0.000	0.000	0.000
45	A	54	SER	0	0.011	-0.019	8.523	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	55	ASN	0	-0.102	-0.053	9.869	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.806	0.920	13.231	-0.209	-0.209	0.000	0.000	0.000	0.000
48	A	57	ALA	0	-0.008	0.012	10.089	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.018	-0.001	10.753	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	59	TYR	0	-0.011	-0.022	4.831	-0.084	0.027	-0.001	-0.006	-0.104	0.000
51	A	60	LYS	1	0.833	0.908	10.545	-0.296	-0.296	0.000	0.000	0.000	0.000
52	A	61	ILE	0	0.017	-0.003	11.773	0.022	0.022	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.915	0.973	14.011	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	63	SER	0	0.043	0.035	16.004	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	64	MET	0	-0.064	-0.043	16.018	0.033	0.033	0.000	0.000	0.000	0.000
56	A	65	ASP	-1	-0.804	-0.910	18.928	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	66	ILE	0	-0.016	-0.005	22.342	0.010	0.010	0.000	0.000	0.000	0.000
58	A	67	HIS	0	-0.033	0.006	24.869	0.003	0.003	0.000	0.000	0.000	0.000
59	A	68	ASN	0	-0.003	-0.033	26.489	0.010	0.010	0.000	0.000	0.000	0.000
60	A	69	THR	0	-0.024	0.001	24.571	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	ASN	0	0.015	0.004	19.883	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.009	0.006	20.897	0.011	0.011	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.006	-0.005	16.603	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.027	0.028	17.130	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.029	-0.016	18.782	0.020	0.020	0.000	0.000	0.000	0.000
66	A	75	TRP	0	0.010	-0.003	21.587	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.027	0.007	23.524	0.004	0.004	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.023	0.044	26.511	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	78	PRO	0	-0.012	-0.021	28.276	0.001	0.001	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.027	-0.016	30.017	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	80	HIS	0	0.042	0.015	27.976	0.002	0.002	0.000	0.000	0.000	0.000
72	A	81	ASN	0	0.002	0.000	27.196	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	82	ILE	0	0.009	0.006	21.994	0.006	0.006	0.000	0.000	0.000	0.000
74	A	83	SER	0	0.004	0.001	23.979	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	84	THR	0	-0.003	-0.027	21.205	0.001	0.001	0.000	0.000	0.000	0.000
76	A	85	GLN	0	-0.027	-0.008	22.579	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	86	GLN	0	0.062	0.016	22.220	0.009	0.009	0.000	0.000	0.000	0.000
78	A	87	ASP	-1	-0.837	-0.881	17.396	0.172	0.172	0.000	0.000	0.000	0.000
79	A	88	SER	0	-0.019	-0.013	20.625	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	89	ASN	0	0.019	0.021	16.653	0.023	0.023	0.000	0.000	0.000	0.000
81	A	90	ALA	0	0.055	0.037	19.099	0.008	0.008	0.000	0.000	0.000	0.000
82	A	91	ASP	-1	-0.783	-0.896	18.894	0.114	0.114	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.038	-0.025	19.188	0.006	0.006	0.000	0.000	0.000	0.000
84	A	93	GLN	0	0.003	-0.007	18.700	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	94	TYR	0	-0.031	-0.027	12.372	0.020	0.020	0.000	0.000	0.000	0.000
86	A	95	TRP	0	-0.003	-0.016	13.621	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	96	LEU	0	0.013	0.004	12.212	0.024	0.024	0.000	0.000	0.000	0.000
88	A	97	LEU	0	0.003	-0.003	8.290	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	98	LEU	0	0.006	0.004	9.948	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.887	0.953	8.090	0.362	0.362	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.818	-0.905	11.298	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	101	ILE	0	0.006	-0.016	10.827	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.020	0.019	14.107	0.012	0.012	0.000	0.000	0.000	0.000
94	A	103	ASN	0	0.012	0.022	16.510	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	104	ASN	0	0.013	0.010	12.636	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.005	-0.007	14.398	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.007	-0.007	7.769	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.052	0.039	13.566	0.010	0.010	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.013	-0.008	13.836	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	109	ALA	0	0.039	0.026	15.934	0.007	0.007	0.000	0.000	0.000	0.000
101	A	110	SER	0	0.025	0.013	16.622	0.013	0.013	0.000	0.000	0.000	0.000
102	A	111	TYR	0	0.012	-0.009	15.796	0.003	0.003	0.000	0.000	0.000	0.000
103	A	112	LYS	1	0.860	0.921	17.804	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	113	ASN	0	-0.018	-0.017	21.162	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	114	PRO	0	0.049	0.026	18.969	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	115	ASN	0	-0.053	-0.017	20.606	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.062	-0.024	22.717	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.004	-0.007	19.048	0.005	0.005	0.000	0.000	0.000	0.000
109	A	118	LEU	0	-0.002	0.010	17.691	0.001	0.001	0.000	0.000	0.000	0.000
110	A	119	TYR	0	-0.014	-0.017	21.104	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.033	0.004	22.632	0.003	0.003	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.795	-0.873	24.360	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	122	THR	0	0.040	-0.004	25.942	0.001	0.001	0.000	0.000	0.000	0.000
114	A	123	VAL	0	-0.018	0.012	28.461	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	124	ALA	0	-0.012	-0.015	31.772	0.000	0.000	0.000	0.000	0.000	0.000
116	A	125	ARG	1	0.868	0.947	28.586	0.060	0.060	0.000	0.000	0.000	0.000
117	A	126	ASN	0	0.018	0.009	26.831	0.001	0.001	0.000	0.000	0.000	0.000
118	A	127	LEU	0	0.032	0.023	20.877	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	128	LYS	1	0.828	0.889	24.965	0.031	0.031	0.000	0.000	0.000	0.000
120	A	129	LEU	0	-0.019	-0.006	21.956	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.022	-0.022	24.584	0.001	0.001	0.000	0.000	0.000	0.000
122	A	131	THR	0	0.040	0.023	24.714	0.002	0.002	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.021	0.010	20.448	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	133	ASN	0	0.016	0.017	24.194	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	134	ASN	0	0.032	0.002	24.108	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	135	SER	0	-0.037	-0.008	24.973	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	136	ASN	0	0.028	-0.009	22.221	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	137	TYR	0	0.025	0.012	22.153	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.032	0.008	20.744	0.000	0.000	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.817	0.919	17.949	0.070	0.070	0.000	0.000	0.000	0.000
131	A	140	PHE	0	0.010	-0.003	15.557	0.006	0.006	0.000	0.000	0.000	0.000
132	A	141	ILE	0	0.023	0.008	14.389	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	142	ILE	0	-0.014	-0.013	9.902	0.032	0.032	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.817	-0.883	10.409	-0.450	-0.450	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.846	-0.933	8.440	-0.711	-0.711	0.000	0.000	0.000	0.000
136	A	145	TYR	0	-0.006	-0.022	10.242	0.087	0.087	0.000	0.000	0.000	0.000
137	A	146	ILE	0	0.008	0.015	13.056	0.063	0.063	0.000	0.000	0.000	0.000
138	A	147	ILE	0	-0.012	0.005	9.636	0.029	0.029	0.000	0.000	0.000	0.000
139	A	148	SER	0	-0.005	-0.024	13.931	0.078	0.078	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.804	-0.902	16.002	-0.167	-0.167	0.000	0.000	0.000	0.000
141	A	150	LEU	0	-0.035	-0.009	17.302	0.037	0.037	0.000	0.000	0.000	0.000
142	A	151	ASN	0	0.023	0.015	16.462	0.044	0.044	0.000	0.000	0.000	0.000
143	A	152	ASN	0	-0.060	-0.035	19.054	0.024	0.024	0.000	0.000	0.000	0.000
144	A	153	PHE	0	-0.003	0.015	22.105	0.017	0.017	0.000	0.000	0.000	0.000
145	A	154	THR	0	-0.024	-0.012	23.888	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	CYS	0	-0.051	0.000	25.405	0.004	0.004	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.887	0.945	27.499	0.078	0.078	0.000	0.000	0.000	0.000
148	A	157	ILE	0	0.027	0.017	25.003	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	158	SER	0	0.016	0.000	28.047	0.006	0.006	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.011	0.028	28.519	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	160	ILE	0	0.018	-0.015	26.971	0.005	0.005	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.037	-0.002	30.118	0.005	0.005	0.000	0.000	0.000	0.000
153	A	162	ASP	-1	-0.812	-0.916	33.198	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.007	0.020	30.198	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	ASN	0	-0.057	-0.028	33.831	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	LYS	1	0.815	0.915	35.331	0.051	0.051	0.000	0.000	0.000	0.000
157	A	166	VAL	0	-0.032	-0.003	32.097	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	167	VAL	0	0.033	0.024	28.501	0.005	0.005	0.000	0.000	0.000	0.000
159	A	168	GLN	0	-0.026	-0.003	31.537	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	169	GLN	0	0.000	-0.013	33.636	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	170	VAL	0	-0.053	-0.016	34.886	0.002	0.002	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.755	-0.878	38.531	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	172	VAL	0	0.004	-0.001	38.654	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	173	THR	0	-0.045	-0.026	38.889	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.016	0.007	39.806	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	175	LEU	0	0.003	-0.014	34.683	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	176	ASN	0	-0.029	-0.024	34.337	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	177	VAL	0	0.011	0.009	30.237	0.000	0.000	0.000	0.000	0.000	0.000
169	A	178	ASN	0	-0.013	-0.001	33.649	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	179	LEU	0	0.046	0.041	33.185	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	180	TYR	0	-0.016	-0.005	35.415	0.006	0.006	0.000	0.000	0.000	0.000
172	A	181	THR	0	0.034	0.012	36.983	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	182	TRP	0	-0.003	0.004	34.056	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.817	-0.926	37.893	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	184	TYR	0	-0.020	-0.009	37.741	0.001	0.001	0.000	0.000	0.000	0.000
176	A	185	GLY	0	0.068	0.051	38.315	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	186	ARG	1	0.840	0.890	35.786	0.056	0.056	0.000	0.000	0.000	0.000
178	A	187	ASN	0	0.025	0.013	34.777	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	188	GLN	0	0.021	0.011	33.795	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	189	LYS	1	0.872	0.942	30.913	0.063	0.063	0.000	0.000	0.000	0.000
181	A	190	TRP	0	-0.015	-0.021	26.609	0.002	0.002	0.000	0.000	0.000	0.000
182	A	191	THR	0	-0.028	-0.011	25.016	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	ILE	0	0.005	0.007	19.652	0.001	0.001	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.881	0.948	20.728	0.118	0.118	0.000	0.000	0.000	0.000
185	A	194	TYR	0	0.016	0.014	10.455	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.035	-0.030	15.857	0.024	0.024	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.852	-0.941	13.009	-0.384	-0.384	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.891	-0.931	12.628	-0.183	-0.183	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.780	0.878	14.519	0.136	0.136	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.038	-0.007	9.665	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	200	ALA	0	-0.001	0.013	11.686	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	201	TYR	0	0.016	-0.005	13.399	0.022	0.022	0.000	0.000	0.000	0.000
193	A	202	GLN	0	0.050	0.036	17.528	0.028	0.028	0.000	0.000	0.000	0.000
194	A	203	PHE	0	0.031	0.007	20.921	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.039	0.006	23.515	0.011	0.011	0.000	0.000	0.000	0.000
196	A	205	ASN	0	0.008	-0.001	27.147	0.003	0.003	0.000	0.000	0.000	0.000
197	A	206	THR	0	-0.010	-0.018	30.385	0.005	0.005	0.000	0.000	0.000	0.000
198	A	207	ILE	0	-0.068	-0.020	32.488	0.005	0.005	0.000	0.000	0.000	0.000
199	A	208	LEU	0	0.006	-0.007	33.197	0.004	0.004	0.000	0.000	0.000	0.000
200	A	209	SER	0	-0.021	-0.014	32.366	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	210	ASN	0	-0.043	-0.030	29.282	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	211	GLY	0	-0.004	0.017	29.881	0.000	0.000	0.000	0.000	0.000	0.000
203	A	212	VAL	0	0.024	0.008	25.205	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.015	0.015	24.114	0.008	0.008	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.020	0.010	25.168	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	215	TRP	0	0.031	0.010	23.055	0.004	0.004	0.000	0.000	0.000	0.000
207	A	216	ILE	0	-0.048	-0.030	27.004	0.003	0.003	0.000	0.000	0.000	0.000
208	A	217	PHE	0	0.048	0.014	27.040	0.005	0.005	0.000	0.000	0.000	0.000
209	A	218	SER	0	-0.051	-0.024	29.517	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	ASN	0	-0.042	-0.028	32.746	0.006	0.006	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.043	0.040	31.946	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	221	ASN	0	0.026	0.005	29.624	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	222	THR	0	-0.015	-0.003	30.021	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.013	0.013	27.613	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	224	ARG	1	0.902	0.953	30.077	0.060	0.060	0.000	0.000	0.000	0.000
216	A	225	VAL	0	0.023	0.017	29.804	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	226	SER	0	-0.076	-0.051	29.082	0.006	0.006	0.000	0.000	0.000	0.000
218	A	227	SER	0	0.007	-0.010	29.909	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	228	SER	0	0.037	0.025	24.891	0.002	0.002	0.000	0.000	0.000	0.000
220	A	229	ASN	0	-0.031	-0.016	27.642	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	ASP	-1	-0.804	-0.890	25.894	-0.065	-0.065	0.000	0.000	0.000	0.000
222	A	231	DGN	0	-0.028	-0.004	20.243	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	232	ASN	0	-0.038	-0.036	21.031	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	233	ASN	0	0.031	0.008	22.265	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	234	ASP	-1	-0.763	-0.884	18.519	-0.117	-0.117	0.000	0.000	0.000	0.000
226	A	235	ALA	0	-0.026	-0.004	20.908	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	236	GLN	0	-0.089	-0.062	23.537	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	237	TYR	0	-0.015	0.005	18.108	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	238	TRP	0	-0.015	-0.021	18.291	0.012	0.012	0.000	0.000	0.000	0.000
230	A	239	LEU	0	0.007	0.005	12.223	-0.031	-0.031	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.019	0.005	15.341	0.028	0.028	0.000	0.000	0.000	0.000
232	A	241	ASN	0	0.021	0.012	13.830	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	242	PRO	0	0.021	0.021	13.981	0.036	0.036	0.000	0.000	0.000	0.000
234	A	243	VAL	0	-0.021	-0.009	16.800	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	244	SER	0	-0.031	-0.032	17.429	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	245	ASP	-1	-0.887	-0.935	18.980	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	246	THR	0	-0.077	-0.041	21.530	0.009	0.009	0.000	0.000	0.000	0.000
238	A	247	ASP	-1	-0.927	-0.956	21.856	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	248	GLU	-1	-0.828	-0.913	22.408	-0.115	-0.115	0.000	0.000	0.000	0.000
240	A	249	THR	0	-0.025	-0.018	22.602	0.010	0.010	0.000	0.000	0.000	0.000
241	A	250	TYR	0	0.022	0.014	17.900	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	251	THR	0	0.004	0.007	18.261	0.022	0.022	0.000	0.000	0.000	0.000
243	A	252	ILE	0	-0.015	-0.012	18.780	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	253	THR	0	0.061	0.037	16.488	0.011	0.011	0.000	0.000	0.000	0.000
245	A	254	ASN	0	-0.011	-0.022	18.424	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.001	-0.004	14.324	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	256	ARG	1	0.864	0.953	17.610	0.081	0.081	0.000	0.000	0.000	0.000
248	A	257	ASP	-1	-0.787	-0.866	19.793	-0.079	-0.079	0.000	0.000	0.000	0.000
249	A	258	THR	0	0.033	0.028	14.374	0.006	0.006	0.000	0.000	0.000	0.000
250	A	259	THR	0	-0.059	-0.047	17.662	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	260	LYS	1	0.791	0.892	20.377	0.094	0.094	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.034	0.011	20.840	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.021	-0.002	22.400	0.015	0.015	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.774	-0.874	24.876	-0.080	-0.080	0.000	0.000	0.000	0.000
255	A	264	LEU	0	0.000	0.002	27.837	0.004	0.004	0.000	0.000	0.000	0.000
256	A	265	TYR	0	0.019	0.020	31.231	0.003	0.003	0.000	0.000	0.000	0.000
257	A	266	GLY	0	0.021	0.006	33.776	0.003	0.003	0.000	0.000	0.000	0.000
258	A	267	GLY	0	0.001	-0.013	33.190	0.002	0.002	0.000	0.000	0.000	0.000
259	A	268	GLN	0	-0.043	-0.017	34.047	0.001	0.001	0.000	0.000	0.000	0.000
260	A	269	THR	0	0.050	0.010	35.724	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	ALA	0	0.001	0.009	37.755	0.001	0.001	0.000	0.000	0.000	0.000
262	A	271	ASN	0	-0.014	-0.010	39.274	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	272	GLY	0	0.012	0.005	39.331	0.003	0.003	0.000	0.000	0.000	0.000
264	A	273	THR	0	-0.052	-0.027	35.785	0.001	0.001	0.000	0.000	0.000	0.000
265	A	274	ALA	0	0.010	0.003	35.140	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	275	ILE	0	-0.013	-0.007	28.903	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	276	GLN	0	-0.053	-0.027	29.708	0.006	0.006	0.000	0.000	0.000	0.000
268	A	277	VAL	0	0.014	0.000	24.570	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	278	PHE	0	-0.032	-0.019	26.006	0.010	0.010	0.000	0.000	0.000	0.000
270	A	279	ASN	0	-0.021	-0.021	24.768	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	280	TYR	0	-0.036	-0.027	16.876	0.000	0.000	0.000	0.000	0.000	0.000
272	A	281	HIS	0	0.010	0.003	21.796	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	282	GLY	0	0.008	0.020	22.455	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.872	-0.940	23.030	-0.069	-0.069	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.817	-0.918	26.127	-0.082	-0.082	0.000	0.000	0.000	0.000
276	A	285	ASN	0	-0.069	-0.045	28.279	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.032	-0.027	24.133	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	287	LYS	1	0.793	0.905	23.294	0.079	0.079	0.000	0.000	0.000	0.000
279	A	288	TRP	0	-0.025	-0.039	23.500	0.015	0.015	0.000	0.000	0.000	0.000
280	A	289	ASN	0	-0.052	-0.050	23.962	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	290	ILE	0	-0.031	-0.013	21.049	0.007	0.007	0.000	0.000	0.000	0.000
282	A	291	ARG	1	0.897	0.943	24.349	0.075	0.075	0.000	0.000	0.000	0.000
283	A	292	ASN	0	0.058	0.013	26.927	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	293	PRO	0	-0.021	0.003	29.435	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:SER)