FMO DATABASE

FMODB ID: 8NNNY

Calculation Name: 4AIB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AIB

Chain ID: A

ChEMBL ID:

UniProt ID: Q58P26

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5262127.129528
FMO2-HF: Nuclear repulsion	5124348.281367
FMO2-HF: Total energy	-137778.848161
FMO2-MP2: Total energy	-138176.708578

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:5:SER)

Summations of interaction energy for fragment #1(A:5: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.
-10.712	-5.571	7.379	-4.879	-7.642	-0.032

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.008

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	7	GLU	-1	-0.809	-0.912	2.439	-14.581	-11.029	3.879	-3.066	-4.365	-0.036
4	A	8	VAL	0	-0.003	-0.001	1.939	0.361	1.361	3.503	-1.706	-2.797	0.004
5	A	9	LYS	1	0.784	0.902	3.879	2.659	2.961	0.000	-0.089	-0.213	0.000
6	A	10	GLU	-1	-0.903	-0.967	5.798	-0.513	-0.513	0.000	0.000	0.000	0.000
7	A	11	PHE	0	0.008	0.004	7.341	0.646	0.646	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.013	0.002	7.549	0.512	0.512	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.013	-0.015	9.184	0.370	0.370	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.051	-0.017	11.493	0.251	0.251	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.025	0.023	11.101	0.169	0.169	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.021	-0.020	11.740	0.110	0.110	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.110	-0.066	15.055	0.091	0.091	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.069	-0.026	17.052	0.089	0.089	0.000	0.000	0.000	0.000
15	A	19	PHE	0	-0.021	-0.011	16.938	0.033	0.033	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.851	-0.903	21.137	-0.243	-0.243	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.040	-0.029	23.587	0.002	0.002	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.952	-0.983	24.694	-0.135	-0.135	0.000	0.000	0.000	0.000
19	A	23	ASN	0	-0.087	-0.060	23.708	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.006	0.020	19.996	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.009	0.008	18.280	0.031	0.031	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.012	0.008	19.444	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.039	-0.001	16.045	0.013	0.013	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.072	-0.015	10.617	0.016	0.016	0.000	0.000	0.000	0.000
25	A	29	TRP	0	0.009	0.001	11.688	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	30	ILE	0	0.005	0.005	6.633	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	31	PHE	0	-0.006	-0.017	8.982	0.175	0.175	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.803	-0.897	5.584	0.217	0.291	-0.001	0.000	-0.073	0.000
29	A	33	THR	0	-0.015	-0.012	8.851	0.148	0.148	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.745	-0.868	7.822	-0.850	-0.850	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.024	-0.005	8.189	0.130	0.130	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.032	-0.021	8.681	0.064	0.064	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.895	-0.958	12.340	-0.257	-0.257	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.873	0.928	7.587	0.542	0.542	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.025	-0.002	11.788	0.047	0.047	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.044	0.014	13.386	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.943	-0.975	13.230	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.839	0.907	13.036	-0.409	-0.409	0.000	0.000	0.000	0.000
39	A	43	TRP	0	0.008	-0.014	16.235	0.017	0.017	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.850	0.918	19.157	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.827	0.915	17.745	-0.184	-0.184	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.037	-0.024	18.379	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	47	MET	0	-0.034	-0.008	22.026	0.010	0.010	0.000	0.000	0.000	0.000
44	A	48	PRO	0	0.017	0.013	24.565	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.077	-0.057	26.448	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.030	-0.006	26.203	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.792	0.881	25.486	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	PRO	0	-0.013	0.002	21.407	0.002	0.002	0.000	0.000	0.000	0.000
49	A	53	CYS	0	-0.003	0.003	24.035	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.020	0.005	18.658	0.017	0.017	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.046	0.025	22.850	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.029	0.022	22.547	0.009	0.009	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.951	0.971	23.094	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	58	CYS	0	-0.137	-0.047	19.610	0.016	0.016	0.000	0.000	0.000	0.000
55	A	59	ASN	0	-0.020	-0.044	16.364	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.040	0.046	19.845	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.792	-0.898	17.504	-0.170	-0.170	0.000	0.000	0.000	0.000
58	A	62	PRO	0	0.036	0.011	19.985	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	HIS	1	0.868	0.932	17.059	0.216	0.216	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.017	0.019	14.844	0.003	0.003	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.016	-0.006	17.510	0.015	0.015	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.862	0.944	21.125	0.111	0.111	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.042	0.026	14.664	0.007	0.007	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.008	-0.013	16.828	0.013	0.013	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.029	0.019	19.789	0.010	0.010	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.925	-0.979	21.584	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.033	0.001	16.370	0.003	0.003	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.004	-0.003	20.909	0.017	0.017	0.000	0.000	0.000	0.000
69	A	73	CYS	0	-0.079	-0.028	20.818	0.021	0.021	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.019	0.019	23.714	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	75	PHE	0	-0.030	-0.024	24.316	0.006	0.006	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.793	-0.878	26.246	0.061	0.061	0.000	0.000	0.000	0.000
73	A	77	CYS	0	-0.046	-0.015	26.983	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.041	0.012	29.463	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.096	-0.088	30.881	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.058	0.012	32.479	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.019	-0.010	30.893	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.769	-0.855	27.195	0.021	0.021	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.027	0.011	29.186	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.867	0.915	31.745	0.025	0.025	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.859	-0.926	24.352	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.015	0.003	26.512	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.020	-0.015	28.585	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.931	-0.962	30.804	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.077	-0.034	24.412	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.049	-0.019	28.153	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.036	-0.006	24.486	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	ASN	0	0.020	0.007	30.391	0.005	0.005	0.000	0.000	0.000	0.000
89	A	93	PRO	0	0.058	0.012	32.739	0.004	0.004	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.841	-0.900	34.999	0.007	0.007	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.880	-0.912	29.409	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.034	-0.012	29.924	0.006	0.006	0.000	0.000	0.000	0.000
93	A	97	THR	0	-0.012	0.000	30.323	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	TYR	0	-0.015	-0.021	31.758	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	SER	0	0.011	-0.028	30.068	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.069	-0.032	33.159	0.007	0.007	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.044	-0.021	35.131	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	102	PHE	0	-0.034	-0.012	37.995	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.800	0.894	38.082	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	104	PRO	0	-0.030	-0.015	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	TYR	0	0.049	0.012	41.747	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	106	ASN	0	0.005	-0.005	42.451	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	GLN	0	0.061	0.031	36.477	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.020	0.023	39.951	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.018	-0.006	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.834	-0.915	39.352	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.009	0.002	38.112	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	112	SER	0	0.012	0.002	39.334	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	HIS	0	-0.078	-0.037	42.423	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.051	-0.025	36.512	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	115	GLY	0	-0.007	0.008	38.586	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.029	-0.012	34.595	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	ASN	0	-0.031	-0.030	37.863	0.003	0.003	0.000	0.000	0.000	0.000
114	A	118	HIS	1	0.801	0.877	35.583	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.011	-0.015	36.394	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.016	0.016	33.435	0.002	0.002	0.000	0.000	0.000	0.000
117	A	121	VAL	0	0.003	-0.008	37.870	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.844	-0.938	38.440	0.052	0.052	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.038	0.023	41.152	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.070	0.017	44.631	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.858	-0.917	46.456	0.020	0.020	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.730	-0.834	41.267	0.021	0.021	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.004	0.012	44.984	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.048	-0.035	47.012	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.768	0.873	44.055	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	130	ILE	0	0.034	0.007	42.096	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.003	-0.005	46.228	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.860	0.939	49.850	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.043	-0.036	47.157	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	ALA	0	0.011	0.014	44.605	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.015	0.013	45.866	0.001	0.001	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.919	0.955	46.575	0.004	0.004	0.000	0.000	0.000	0.000
133	A	137	MET	0	-0.021	0.017	40.499	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	GLY	0	0.026	0.027	41.283	0.002	0.002	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.013	-0.016	40.436	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	MET	0	-0.049	-0.018	33.579	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.001	-0.004	39.187	0.000	0.000	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.914	0.960	32.294	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	143	ILE	0	-0.033	-0.013	37.104	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	MET	0	-0.029	0.007	36.414	0.005	0.005	0.000	0.000	0.000	0.000
141	A	157	LYS	1	0.988	0.991	33.742	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	158	PHE	0	-0.051	-0.036	34.237	0.007	0.007	0.000	0.000	0.000	0.000
143	A	159	GLY	0	0.036	-0.003	35.773	0.006	0.006	0.000	0.000	0.000	0.000
144	A	160	LEU	0	0.000	0.021	38.350	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	161	HIS	0	0.003	-0.005	41.677	0.006	0.006	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.879	-0.956	43.655	0.061	0.061	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.894	-0.939	45.628	0.044	0.044	0.000	0.000	0.000	0.000
148	A	164	GLU	-1	-0.848	-0.933	45.106	0.044	0.044	0.000	0.000	0.000	0.000
149	A	165	VAL	0	-0.010	-0.002	43.833	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.895	-0.952	46.402	0.033	0.033	0.000	0.000	0.000	0.000
151	A	167	ILE	0	-0.039	-0.011	49.913	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	168	VAL	0	0.002	-0.004	44.610	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	169	LEU	0	0.026	0.008	45.308	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	170	LYS	1	0.812	0.892	48.499	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	171	GLU	-1	-0.768	-0.869	50.174	0.017	0.017	0.000	0.000	0.000	0.000
156	A	172	ILE	0	0.002	-0.011	44.990	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.865	0.939	49.310	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.855	-0.916	52.358	0.018	0.018	0.000	0.000	0.000	0.000
159	A	175	LYS	1	0.764	0.866	51.367	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	176	GLY	0	-0.031	-0.004	52.532	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	LEU	0	-0.018	-0.002	47.209	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	178	ASN	0	-0.029	-0.018	44.880	0.002	0.002	0.000	0.000	0.000	0.000
163	A	179	LEU	0	-0.001	0.001	42.793	0.001	0.001	0.000	0.000	0.000	0.000
164	A	180	ASP	-1	-0.766	-0.847	38.723	0.019	0.019	0.000	0.000	0.000	0.000
165	A	181	GLY	0	0.000	-0.022	39.563	0.001	0.001	0.000	0.000	0.000	0.000
166	A	182	VAL	0	-0.056	-0.009	38.050	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	183	HIS	0	0.015	0.003	30.537	0.000	0.000	0.000	0.000	0.000	0.000
168	A	184	PHE	0	0.009	0.001	30.885	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	185	HIS	0	0.008	0.004	26.830	0.006	0.006	0.000	0.000	0.000	0.000
170	A	186	VAL	0	-0.047	-0.004	27.806	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	187	GLY	0	0.049	0.036	29.031	0.000	0.000	0.000	0.000	0.000	0.000
172	A	188	SER	0	0.008	-0.008	25.131	0.008	0.008	0.000	0.000	0.000	0.000
173	A	189	ASP	-1	-0.915	-0.950	25.184	0.167	0.167	0.000	0.000	0.000	0.000
174	A	190	SER	0	0.003	-0.027	24.990	0.002	0.002	0.000	0.000	0.000	0.000
175	A	191	HIS	0	-0.026	-0.003	21.994	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	192	ASN	0	-0.030	-0.005	25.298	0.005	0.005	0.000	0.000	0.000	0.000
177	A	193	SER	0	0.125	0.036	26.699	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.879	-0.906	28.114	0.123	0.123	0.000	0.000	0.000	0.000
179	A	195	VAL	0	-0.057	-0.025	29.830	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	196	PHE	0	0.042	0.018	26.349	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	197	THR	0	0.020	-0.006	31.263	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.951	0.981	33.711	-0.097	-0.097	0.000	0.000	0.000	0.000
183	A	199	ALA	0	-0.004	0.008	33.526	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	200	LEU	0	0.038	0.015	31.301	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	201	THR	0	-0.009	-0.013	35.445	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	202	LYS	1	0.815	0.902	38.832	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	203	ALA	0	0.036	0.023	37.044	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.855	0.939	39.009	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	205	ASN	0	0.008	-0.003	40.627	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	206	THR	0	0.001	-0.011	41.648	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	207	VAL	0	-0.032	-0.006	40.212	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	208	THR	0	0.005	-0.005	43.341	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.018	0.011	46.503	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	210	ALA	0	0.053	0.014	45.390	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	211	GLU	-1	-0.832	-0.915	45.692	0.031	0.031	0.000	0.000	0.000	0.000
196	A	212	GLN	0	-0.044	-0.020	48.627	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	213	PHE	0	-0.031	-0.004	50.239	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	214	GLY	0	-0.012	0.005	51.455	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	215	MET	0	-0.035	0.000	47.050	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	216	LYS	1	0.869	0.916	46.234	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	217	PRO	0	0.031	0.039	41.650	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	218	TYR	0	-0.039	-0.059	38.028	0.001	0.001	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.002	0.019	33.415	0.000	0.000	0.000	0.000	0.000	0.000
204	A	220	ILE	0	-0.041	-0.023	33.989	0.001	0.001	0.000	0.000	0.000	0.000
205	A	221	ASP	-1	-0.785	-0.911	30.073	0.072	0.072	0.000	0.000	0.000	0.000
206	A	222	ILE	0	-0.025	-0.020	27.235	0.002	0.002	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.015	0.011	28.432	0.011	0.011	0.000	0.000	0.000	0.000
208	A	224	GLY	0	0.015	0.004	24.638	0.008	0.008	0.000	0.000	0.000	0.000
209	A	225	GLY	0	-0.002	-0.008	23.778	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	226	PHE	0	0.047	0.015	20.464	0.026	0.026	0.000	0.000	0.000	0.000
211	A	227	SER	0	-0.101	-0.065	16.434	0.022	0.022	0.000	0.000	0.000	0.000
212	A	228	GLN	0	-0.024	0.000	18.077	0.066	0.066	0.000	0.000	0.000	0.000
213	A	229	VAL	0	-0.019	-0.003	20.773	0.009	0.009	0.000	0.000	0.000	0.000
214	A	230	ALA	0	-0.006	-0.002	17.192	0.002	0.002	0.000	0.000	0.000	0.000
215	A	231	PRO	0	0.027	0.021	17.412	0.036	0.036	0.000	0.000	0.000	0.000
216	A	232	PHE	0	-0.010	-0.010	17.288	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	233	GLU	-1	-0.746	-0.855	16.853	0.257	0.257	0.000	0.000	0.000	0.000
218	A	234	GLU	-1	-0.916	-0.956	20.327	0.225	0.225	0.000	0.000	0.000	0.000
219	A	235	PHE	0	-0.014	-0.006	22.001	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.047	0.030	22.013	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.023	0.016	23.980	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	238	THR	0	-0.065	-0.050	26.329	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	239	ILE	0	0.020	0.027	25.657	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	240	GLU	-1	-0.744	-0.844	27.254	0.068	0.068	0.000	0.000	0.000	0.000
225	A	241	LYS	1	0.769	0.876	29.255	-0.109	-0.109	0.000	0.000	0.000	0.000
226	A	242	THR	0	0.010	-0.017	31.942	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	243	ILE	0	-0.041	-0.022	31.101	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	244	LYS	1	0.801	0.883	31.175	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	245	GLU	-1	-0.800	-0.885	35.966	0.085	0.085	0.000	0.000	0.000	0.000
230	A	246	LEU	0	-0.043	-0.009	36.404	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	247	GLU	-1	-0.922	-0.960	39.472	0.044	0.044	0.000	0.000	0.000	0.000
232	A	248	PHE	0	-0.005	-0.005	36.451	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	249	PRO	0	-0.014	0.001	40.228	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	250	GLU	-1	-0.851	-0.905	40.619	0.023	0.023	0.000	0.000	0.000	0.000
235	A	251	ARG	1	0.784	0.869	39.829	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	252	THR	0	-0.053	-0.028	37.464	0.000	0.000	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.782	0.877	33.759	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	254	PHE	0	0.051	0.015	30.873	0.001	0.001	0.000	0.000	0.000	0.000
239	A	255	ILE	0	-0.002	0.002	28.495	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	256	ALA	0	0.035	0.016	25.299	0.008	0.008	0.000	0.000	0.000	0.000
241	A	257	GLU	-1	-0.755	-0.874	25.608	0.073	0.073	0.000	0.000	0.000	0.000
242	A	258	PRO	0	-0.040	-0.013	20.382	0.015	0.015	0.000	0.000	0.000	0.000
243	A	259	GLY	0	0.010	-0.005	19.801	0.010	0.010	0.000	0.000	0.000	0.000
244	A	260	ARG	1	0.971	0.964	16.410	-0.282	-0.282	0.000	0.000	0.000	0.000
245	A	261	TYR	0	-0.071	-0.040	15.640	0.070	0.070	0.000	0.000	0.000	0.000
246	A	262	MET	0	0.013	0.021	14.443	0.057	0.057	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.020	-0.001	13.702	0.022	0.022	0.000	0.000	0.000	0.000
248	A	264	SER	0	-0.070	-0.035	11.924	0.000	0.000	0.000	0.000	0.000	0.000
249	A	265	ASN	0	-0.016	-0.016	8.775	0.275	0.275	0.000	0.000	0.000	0.000
250	A	266	ALA	0	0.056	0.044	8.916	0.013	0.013	0.000	0.000	0.000	0.000
251	A	267	PHE	0	-0.011	-0.008	9.657	-0.176	-0.176	0.000	0.000	0.000	0.000
252	A	268	HIS	0	-0.012	-0.002	4.446	-0.339	-0.175	-0.001	-0.014	-0.150	0.000
253	A	269	LEU	0	-0.036	0.006	7.999	-0.220	-0.220	0.000	0.000	0.000	0.000
254	A	270	VAL	0	0.008	0.000	8.792	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	271	SER	0	0.014	0.006	11.324	0.041	0.041	0.000	0.000	0.000	0.000
256	A	272	SER	0	0.000	-0.005	14.837	0.007	0.007	0.000	0.000	0.000	0.000
257	A	273	LEU	0	-0.017	-0.013	17.520	0.047	0.047	0.000	0.000	0.000	0.000
258	A	274	HIS	0	0.048	0.008	20.089	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	275	GLY	0	0.015	0.005	23.598	0.008	0.008	0.000	0.000	0.000	0.000
260	A	276	LYS	1	0.812	0.879	23.830	0.000	0.000	0.000	0.000	0.000	0.000
261	A	277	ARG	1	0.801	0.875	25.986	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	278	VAL	0	0.011	0.012	27.042	0.012	0.012	0.000	0.000	0.000	0.000
263	A	279	ARG	1	0.910	0.945	28.777	-0.070	-0.070	0.000	0.000	0.000	0.000
264	A	280	ILE	0	-0.008	-0.005	30.058	0.011	0.011	0.000	0.000	0.000	0.000
265	A	281	GLN	0	0.019	0.004	31.561	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	282	ASN	0	-0.017	-0.024	32.203	0.001	0.001	0.000	0.000	0.000	0.000
267	A	283	GLY	0	0.032	0.032	33.974	0.002	0.002	0.000	0.000	0.000	0.000
268	A	284	LYS	1	0.865	0.940	24.258	-0.172	-0.172	0.000	0.000	0.000	0.000
269	A	285	LYS	1	0.813	0.909	26.440	-0.075	-0.075	0.000	0.000	0.000	0.000
270	A	286	GLN	0	0.005	0.008	25.530	0.000	0.000	0.000	0.000	0.000	0.000
271	A	287	ILE	0	-0.056	-0.046	23.081	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	288	GLU	-1	-0.725	-0.791	23.314	0.074	0.074	0.000	0.000	0.000	0.000
273	A	289	TYR	0	0.030	0.002	20.632	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	290	THR	0	-0.037	-0.016	23.015	0.013	0.013	0.000	0.000	0.000	0.000
275	A	291	SER	0	0.049	0.020	17.714	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	292	GLY	0	0.014	0.000	18.986	0.011	0.011	0.000	0.000	0.000	0.000
277	A	293	ASP	-1	-0.851	-0.926	19.874	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	294	GLY	0	-0.022	-0.009	22.383	0.004	0.004	0.000	0.000	0.000	0.000
279	A	295	LEU	0	-0.055	-0.017	25.737	0.007	0.007	0.000	0.000	0.000	0.000
280	A	296	HIS	0	-0.068	-0.062	26.550	0.007	0.007	0.000	0.000	0.000	0.000
281	A	309	LYS	1	0.975	0.991	12.290	-0.697	-0.697	0.000	0.000	0.000	0.000
282	A	310	SER	0	-0.052	-0.054	11.244	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	311	CYS	0	-0.007	0.016	10.068	0.030	0.030	0.000	0.000	0.000	0.000
284	A	312	GLU	-1	-0.816	-0.898	6.626	0.566	0.566	0.000	0.000	0.000	0.000
285	A	313	CYS	0	-0.044	-0.007	10.450	-0.173	-0.173	0.000	0.000	0.000	0.000
286	A	314	ILE	0	-0.007	-0.009	7.546	0.071	0.071	0.000	0.000	0.000	0.000
287	A	315	THR	0	0.053	0.003	10.786	-0.054	-0.054	0.000	0.000	0.000	0.000
288	A	316	GLN	0	-0.103	-0.057	13.669	0.068	0.068	0.000	0.000	0.000	0.000
289	A	317	LYS	1	0.946	0.983	11.974	-0.301	-0.301	0.000	0.000	0.000	0.000
290	A	318	VAL	0	0.029	0.018	12.074	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	319	ASN	0	-0.052	-0.047	14.838	0.014	0.014	0.000	0.000	0.000	0.000
292	A	320	GLU	-1	-0.852	-0.920	16.754	0.410	0.410	0.000	0.000	0.000	0.000
293	A	321	ASN	0	0.029	0.028	18.301	0.005	0.005	0.000	0.000	0.000	0.000
294	A	322	THR	0	-0.040	-0.031	17.230	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	323	LYS	1	0.841	0.917	20.119	-0.123	-0.123	0.000	0.000	0.000	0.000
296	A	324	MET	0	0.037	0.030	16.027	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	325	TYR	0	0.019	-0.015	20.547	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	326	GLU	-1	-0.819	-0.882	20.670	0.180	0.180	0.000	0.000	0.000	0.000
299	A	327	SER	0	-0.024	-0.020	18.869	-0.038	-0.038	0.000	0.000	0.000	0.000
300	A	328	ILE	0	-0.046	-0.023	20.237	0.023	0.023	0.000	0.000	0.000	0.000
301	A	329	ILE	0	0.008	-0.001	16.422	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	330	TYR	0	-0.049	-0.053	20.647	0.017	0.017	0.000	0.000	0.000	0.000
303	A	331	GLY	0	0.021	0.019	21.201	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	332	PRO	0	-0.108	-0.017	21.874	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	333	SER	0	0.079	0.013	18.158	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	334	CYS	0	0.016	-0.009	19.820	0.007	0.007	0.000	0.000	0.000	0.000
307	A	335	ASN	0	-0.094	-0.045	20.470	0.002	0.002	0.000	0.000	0.000	0.000
308	A	336	GLY	0	0.016	0.018	20.145	0.028	0.028	0.000	0.000	0.000	0.000
309	A	337	SER	0	-0.081	-0.039	21.096	0.006	0.006	0.000	0.000	0.000	0.000
310	A	338	ASP	-1	-0.814	-0.913	23.055	0.066	0.066	0.000	0.000	0.000	0.000
311	A	339	LYS	1	0.919	0.975	23.109	-0.153	-0.153	0.000	0.000	0.000	0.000
312	A	340	VAL	0	0.046	0.046	18.138	0.021	0.021	0.000	0.000	0.000	0.000
313	A	341	ALA	0	0.020	0.013	16.577	0.043	0.043	0.000	0.000	0.000	0.000
314	A	342	THR	0	-0.060	-0.047	18.579	-0.042	-0.042	0.000	0.000	0.000	0.000
315	A	343	GLN	0	-0.019	-0.005	12.470	0.050	0.050	0.000	0.000	0.000	0.000
316	A	344	GLU	-1	-0.861	-0.927	17.522	0.208	0.208	0.000	0.000	0.000	0.000
317	A	345	LEU	0	-0.003	-0.010	13.426	0.058	0.058	0.000	0.000	0.000	0.000
318	A	346	PRO	0	0.029	0.018	15.621	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	347	GLU	-1	-0.835	-0.896	18.597	0.031	0.031	0.000	0.000	0.000	0.000
320	A	348	MET	0	-0.029	0.004	16.700	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	349	GLU	-1	-0.907	-0.973	20.295	-0.063	-0.063	0.000	0.000	0.000	0.000
322	A	350	PRO	0	-0.043	-0.029	21.553	-0.023	-0.023	0.000	0.000	0.000	0.000
323	A	351	GLY	0	0.019	0.027	21.916	0.007	0.007	0.000	0.000	0.000	0.000
324	A	352	LYS	1	0.902	0.946	18.705	0.108	0.108	0.000	0.000	0.000	0.000
325	A	353	ASP	-1	-0.810	-0.876	17.298	-0.146	-0.146	0.000	0.000	0.000	0.000
326	A	354	TRP	0	0.055	0.020	13.600	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	355	LEU	0	-0.025	-0.022	12.476	0.021	0.021	0.000	0.000	0.000	0.000
328	A	356	LEU	0	0.015	0.015	4.647	-0.176	-0.127	-0.001	-0.004	-0.044	0.000
329	A	357	PHE	0	-0.004	-0.017	9.403	0.234	0.234	0.000	0.000	0.000	0.000
330	A	358	PRO	0	0.009	-0.011	5.349	-0.148	-0.148	0.000	0.000	0.000	0.000
331	A	359	ASN	0	-0.061	-0.030	6.166	0.433	0.433	0.000	0.000	0.000	0.000
332	A	360	MET	0	-0.033	-0.006	8.575	-0.118	-0.118	0.000	0.000	0.000	0.000
333	A	361	GLY	0	0.089	0.042	11.748	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	362	ALA	0	-0.010	-0.006	14.426	-0.038	-0.038	0.000	0.000	0.000	0.000
335	A	363	TYR	0	-0.051	-0.025	16.456	0.013	0.013	0.000	0.000	0.000	0.000
336	A	364	THR	0	-0.017	-0.017	16.153	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	365	ILE	0	0.013	0.025	16.172	-0.026	-0.026	0.000	0.000	0.000	0.000
338	A	379	HIS	0	0.021	0.005	17.985	-0.015	-0.015	0.000	0.000	0.000	0.000
339	A	380	VAL	0	0.007	0.004	17.203	0.014	0.014	0.000	0.000	0.000	0.000
340	A	381	ILE	0	-0.005	-0.005	14.081	-0.022	-0.022	0.000	0.000	0.000	0.000
341	A	382	TYR	0	0.012	0.006	12.398	0.030	0.030	0.000	0.000	0.000	0.000
342	A	383	THR	0	-0.020	-0.017	11.698	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	384	LEU	0	0.004	0.013	4.905	-0.075	-0.075	0.000	0.000	0.000	0.000
344	A	385	PRO	0	-0.048	-0.012	8.866	0.183	0.183	0.000	0.000	0.000	0.000
345	A	386	LEU	0	0.009	0.010	8.748	-0.202	-0.202	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)