FMO DATABASE

FMODB ID: 1666Z

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5234861.171815
FMO2-HF: Nuclear repulsion	5097085.803938
FMO2-HF: Total energy	-137775.367877
FMO2-MP2: Total energy	-138173.118878

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.
-10.89	-5.012	2.468	-3.23	-5.115	-0.004

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 : 0.062 / 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	A	7	GLU	-1	-0.836	-0.928	2.264	-8.373	-4.741	1.159	-2.156	-2.634	-0.008
4	A	8	VAL	0	-0.001	0.003	2.574	-0.426	1.331	1.313	-0.993	-2.077	0.004
5	A	9	LYS	1	0.938	0.972	4.267	1.555	1.815	-0.001	-0.060	-0.199	0.000
6	A	10	GLU	-1	-0.933	-0.979	5.737	-0.866	-0.866	0.000	0.000	0.000	0.000
7	A	11	PHE	0	0.021	0.009	7.334	0.437	0.437	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.029	0.013	8.512	0.300	0.300	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.011	-0.020	9.640	0.224	0.224	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.049	-0.019	11.930	0.200	0.200	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.020	0.014	12.257	0.100	0.100	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.027	-0.015	12.032	0.076	0.076	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.084	-0.040	15.748	0.059	0.059	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.054	-0.012	18.101	0.062	0.062	0.000	0.000	0.000	0.000
15	A	19	PHE	0	-0.064	-0.026	17.872	0.028	0.028	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.886	-0.947	21.255	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.038	-0.035	23.541	0.004	0.004	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.950	-0.980	24.519	-0.086	-0.086	0.000	0.000	0.000	0.000
19	A	23	ASN	0	-0.030	-0.008	24.099	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.023	0.015	20.549	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	25	PRO	0	0.000	0.016	19.377	0.025	0.025	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.020	0.005	20.350	0.004	0.004	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.067	0.017	16.917	0.031	0.031	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.082	-0.019	12.126	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	29	TRP	0	0.024	0.006	12.794	0.025	0.025	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.004	-0.001	7.751	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.001	-0.015	9.419	0.041	0.041	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.804	-0.914	4.302	-4.292	-4.184	-0.001	-0.016	-0.092	0.000
29	A	33	THR	0	-0.019	-0.017	7.697	0.210	0.210	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.834	-0.929	6.939	-1.898	-1.898	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.033	-0.005	6.952	0.211	0.211	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.036	-0.017	7.445	0.419	0.419	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.902	-0.958	11.147	-0.610	-0.610	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.985	0.986	7.376	1.056	1.056	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.032	-0.005	11.161	0.181	0.181	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.017	0.006	12.724	0.098	0.098	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.943	-0.974	13.556	-0.340	-0.340	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.824	0.914	13.130	-0.310	-0.310	0.000	0.000	0.000	0.000
39	A	43	TRP	0	-0.015	-0.027	15.999	0.054	0.054	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.951	0.970	18.668	0.143	0.143	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.931	0.987	18.528	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.090	-0.060	18.573	0.014	0.014	0.000	0.000	0.000	0.000
43	A	47	MET	0	-0.018	0.003	21.913	0.019	0.019	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.034	0.001	24.038	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.078	-0.071	25.879	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.007	0.009	25.884	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.863	0.946	24.939	0.077	0.077	0.000	0.000	0.000	0.000
48	A	52	PRO	0	-0.032	-0.012	20.853	0.010	0.010	0.000	0.000	0.000	0.000
49	A	53	CYS	0	-0.011	0.007	23.293	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.011	0.017	17.958	0.018	0.018	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.028	0.023	22.046	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.016	0.000	21.996	0.002	0.002	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.953	0.987	23.044	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	58	CYS	0	-0.165	-0.058	19.290	0.020	0.020	0.000	0.000	0.000	0.000
55	A	59	ASN	0	0.000	-0.034	15.995	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.030	0.031	19.608	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.794	-0.884	16.827	-0.334	-0.334	0.000	0.000	0.000	0.000
58	A	62	PRO	0	0.066	0.019	19.534	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	63	HIS	1	0.846	0.916	16.903	0.352	0.352	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.030	0.026	13.931	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.005	0.008	16.829	0.003	0.003	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.862	0.938	20.223	0.236	0.236	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.042	0.016	13.432	0.010	0.010	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.012	-0.009	15.913	0.005	0.005	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.002	0.004	18.609	0.018	0.018	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.944	-0.981	20.318	-0.305	-0.305	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.045	-0.006	15.549	0.006	0.006	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.043	-0.026	20.089	0.022	0.022	0.000	0.000	0.000	0.000
69	A	73	CYS	0	-0.086	-0.036	19.687	0.034	0.034	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.014	-0.002	22.717	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	75	PHE	0	-0.028	-0.026	22.808	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.811	-0.898	25.482	0.016	0.016	0.000	0.000	0.000	0.000
73	A	77	CYS	0	-0.027	-0.001	26.579	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.054	0.027	28.970	0.006	0.006	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.052	-0.040	30.409	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.056	0.018	32.165	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.002	-0.011	30.727	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.806	-0.912	26.992	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.019	0.009	28.638	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.937	0.948	31.113	0.060	0.060	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.878	-0.931	24.001	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.008	0.004	25.820	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.013	-0.023	27.771	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.930	-0.953	29.694	-0.106	-0.106	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.099	-0.042	23.584	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.033	-0.014	27.390	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.028	0.003	23.175	0.003	0.003	0.000	0.000	0.000	0.000
88	A	92	ASN	0	0.020	-0.004	29.134	0.015	0.015	0.000	0.000	0.000	0.000
89	A	93	PRO	0	0.058	-0.002	31.461	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.962	-0.970	33.736	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.916	-0.954	28.352	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.065	-0.017	29.148	0.003	0.003	0.000	0.000	0.000	0.000
93	A	97	THR	0	-0.029	-0.009	29.571	0.005	0.005	0.000	0.000	0.000	0.000
94	A	98	TYR	0	-0.035	-0.036	31.052	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	SER	0	0.045	0.009	29.259	0.004	0.004	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.062	-0.037	32.066	0.009	0.009	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.038	-0.017	34.791	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	102	PHE	0	-0.018	-0.004	37.462	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.849	0.951	37.517	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	104	PRO	0	-0.006	-0.002	38.439	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	TYR	0	0.054	0.016	41.429	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.010	-0.019	41.487	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	107	GLN	0	0.058	0.023	36.501	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.024	0.025	39.477	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.035	-0.020	41.115	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.910	-0.961	39.150	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.025	0.011	37.472	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.002	0.000	38.780	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	113	HIS	0	-0.073	-0.035	41.680	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.032	-0.014	35.732	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	GLY	0	-0.012	0.011	37.853	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.022	-0.007	33.902	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	ASN	0	0.038	0.007	36.891	0.006	0.006	0.000	0.000	0.000	0.000
114	A	118	HIS	1	0.836	0.911	34.639	0.031	0.031	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.035	0.024	35.528	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.001	0.007	32.731	0.003	0.003	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.033	-0.029	37.173	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.871	-0.953	39.018	0.042	0.042	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.038	0.024	41.052	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.050	0.012	44.511	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.913	-0.956	46.768	0.011	0.011	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.710	-0.859	41.340	0.007	0.007	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.020	0.018	44.801	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.033	-0.019	46.430	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.757	0.875	42.923	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	130	ILE	0	0.012	-0.006	41.598	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.001	-0.005	45.742	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.870	0.957	49.187	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.067	-0.047	46.600	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	ALA	0	0.018	0.012	44.075	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.031	0.023	45.139	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.914	0.942	45.479	0.025	0.025	0.000	0.000	0.000	0.000
133	A	137	MET	0	-0.041	0.010	39.843	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	GLY	0	0.009	0.017	40.569	0.003	0.003	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.007	-0.015	39.724	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	MET	0	-0.016	0.006	33.329	0.003	0.003	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.005	0.004	38.588	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.964	0.986	32.188	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	143	ILE	0	-0.015	-0.007	36.600	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	MET	0	-0.035	-0.019	36.008	0.005	0.005	0.000	0.000	0.000	0.000
141	A	157	LYS	1	0.975	0.986	33.524	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	158	PHE	0	-0.076	-0.061	34.471	0.008	0.008	0.000	0.000	0.000	0.000
143	A	159	GLY	0	0.016	0.015	36.254	0.007	0.007	0.000	0.000	0.000	0.000
144	A	160	LEU	0	0.017	0.024	37.953	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	161	HIS	0	-0.008	-0.002	41.355	0.005	0.005	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.924	-0.984	43.550	0.061	0.061	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.893	-0.944	45.082	0.044	0.044	0.000	0.000	0.000	0.000
148	A	164	GLU	-1	-0.913	-0.963	45.555	0.041	0.041	0.000	0.000	0.000	0.000
149	A	165	VAL	0	-0.015	-0.015	43.337	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.922	-0.968	45.875	0.030	0.030	0.000	0.000	0.000	0.000
151	A	167	ILE	0	-0.026	-0.008	49.350	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	168	VAL	0	0.006	0.003	44.380	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	169	LEU	0	0.026	0.004	44.885	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	170	LYS	1	0.923	0.965	48.019	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	171	GLU	-1	-0.835	-0.912	49.462	0.010	0.010	0.000	0.000	0.000	0.000
156	A	172	ILE	0	-0.017	-0.023	44.637	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.909	0.966	48.752	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.937	-0.974	51.524	0.010	0.010	0.000	0.000	0.000	0.000
159	A	175	LYS	1	0.826	0.917	50.672	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	176	GLY	0	-0.037	-0.001	52.004	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	177	LEU	0	-0.026	-0.007	46.566	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	178	ASN	0	-0.012	-0.008	44.280	0.003	0.003	0.000	0.000	0.000	0.000
163	A	179	LEU	0	0.005	0.000	42.128	0.001	0.001	0.000	0.000	0.000	0.000
164	A	180	ASP	-1	-0.788	-0.884	37.906	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	181	GLY	0	-0.034	-0.029	38.538	0.000	0.000	0.000	0.000	0.000	0.000
166	A	182	VAL	0	-0.035	-0.004	37.206	0.001	0.001	0.000	0.000	0.000	0.000
167	A	183	HIS	0	0.041	0.012	30.380	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	184	PHE	0	-0.025	0.012	30.625	0.002	0.002	0.000	0.000	0.000	0.000
169	A	185	HIS	0	0.001	0.002	26.626	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	186	VAL	0	-0.013	0.013	27.149	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	187	GLY	0	0.016	0.008	28.301	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	188	SER	0	-0.020	-0.035	24.988	0.010	0.010	0.000	0.000	0.000	0.000
173	A	189	ASP	-1	-0.969	-0.976	25.070	0.199	0.199	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.016	0.006	24.558	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	191	HIS	0	0.003	0.001	22.524	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	192	ASN	0	-0.008	-0.010	25.324	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	193	SER	0	0.074	0.022	27.234	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.905	-0.957	28.544	0.135	0.135	0.000	0.000	0.000	0.000
179	A	195	VAL	0	-0.021	-0.007	30.131	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	196	PHE	0	0.044	0.015	26.145	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	197	THR	0	0.032	0.025	31.004	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.962	0.992	33.531	-0.109	-0.109	0.000	0.000	0.000	0.000
183	A	199	ALA	0	-0.006	-0.001	33.260	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	200	LEU	0	0.060	0.032	30.960	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	201	THR	0	-0.005	-0.020	35.180	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	202	LYS	1	0.873	0.946	38.317	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	203	ALA	0	0.037	0.029	36.600	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.857	0.941	38.598	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	205	ASN	0	0.014	-0.003	40.306	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	206	THR	0	-0.004	-0.012	41.151	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	207	VAL	0	-0.026	-0.009	39.855	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	208	THR	0	0.026	0.009	42.945	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.012	0.014	46.060	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	210	ALA	0	0.038	0.007	44.856	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	211	GLU	-1	-0.902	-0.961	45.513	0.013	0.013	0.000	0.000	0.000	0.000
196	A	212	GLN	0	-0.050	-0.017	48.068	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	213	PHE	0	-0.047	-0.018	49.487	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	214	GLY	0	-0.057	-0.023	51.119	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	215	MET	0	-0.036	0.000	46.277	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	216	LYS	1	0.917	0.942	45.082	0.002	0.002	0.000	0.000	0.000	0.000
201	A	217	PRO	0	0.023	0.030	41.184	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	218	TYR	0	-0.029	-0.029	36.703	0.003	0.003	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.012	0.022	32.677	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	220	ILE	0	-0.032	-0.013	32.992	0.005	0.005	0.000	0.000	0.000	0.000
205	A	221	ASP	-1	-0.775	-0.901	29.351	0.025	0.025	0.000	0.000	0.000	0.000
206	A	222	ILE	0	-0.058	-0.045	26.182	0.007	0.007	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.036	0.040	28.104	0.015	0.015	0.000	0.000	0.000	0.000
208	A	224	GLY	0	0.043	0.021	24.181	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	225	GLY	0	-0.035	-0.017	23.321	0.007	0.007	0.000	0.000	0.000	0.000
210	A	226	PHE	0	0.072	0.028	19.790	0.024	0.024	0.000	0.000	0.000	0.000
211	A	227	SER	0	-0.105	-0.067	15.921	0.027	0.027	0.000	0.000	0.000	0.000
212	A	228	GLN	0	0.019	0.009	17.853	0.085	0.085	0.000	0.000	0.000	0.000
213	A	229	VAL	0	-0.004	0.010	20.627	0.008	0.008	0.000	0.000	0.000	0.000
214	A	230	ALA	0	-0.006	-0.011	17.941	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	231	PRO	0	0.044	0.039	17.869	0.045	0.045	0.000	0.000	0.000	0.000
216	A	232	PHE	0	-0.038	-0.036	17.253	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	233	GLU	-1	-0.742	-0.863	16.364	0.250	0.250	0.000	0.000	0.000	0.000
218	A	234	GLU	-1	-0.940	-0.972	20.278	0.256	0.256	0.000	0.000	0.000	0.000
219	A	235	PHE	0	-0.033	-0.017	22.144	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.048	0.021	21.835	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.026	0.020	23.743	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	238	THR	0	-0.069	-0.043	26.234	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	239	ILE	0	0.017	0.027	25.111	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	240	GLU	-1	-0.812	-0.886	27.159	0.029	0.029	0.000	0.000	0.000	0.000
225	A	241	LYS	1	0.807	0.891	29.149	-0.107	-0.107	0.000	0.000	0.000	0.000
226	A	242	THR	0	0.003	-0.032	31.794	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	243	ILE	0	-0.036	-0.008	30.902	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	244	LYS	1	0.930	0.953	33.221	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	245	GLU	-1	-0.859	-0.910	35.761	0.080	0.080	0.000	0.000	0.000	0.000
230	A	246	LEU	0	-0.037	-0.009	36.007	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	247	GLU	-1	-0.946	-0.957	38.940	0.031	0.031	0.000	0.000	0.000	0.000
232	A	248	PHE	0	-0.004	-0.008	36.143	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	249	PRO	0	-0.004	-0.004	39.733	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	250	GLU	-1	-0.911	-0.932	39.957	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	251	ARG	1	0.875	0.932	39.523	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	252	THR	0	-0.079	-0.059	37.217	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.860	0.930	33.033	0.012	0.012	0.000	0.000	0.000	0.000
238	A	254	PHE	0	0.051	0.020	30.445	0.004	0.004	0.000	0.000	0.000	0.000
239	A	255	ILE	0	0.001	0.006	28.012	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	256	ALA	0	0.016	0.009	24.387	0.014	0.014	0.000	0.000	0.000	0.000
241	A	257	GLU	-1	-0.775	-0.907	24.872	0.024	0.024	0.000	0.000	0.000	0.000
242	A	258	PRO	0	-0.075	-0.031	19.443	0.023	0.023	0.000	0.000	0.000	0.000
243	A	259	GLY	0	0.040	0.016	19.862	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	260	ARG	1	0.979	0.957	16.718	-0.344	-0.344	0.000	0.000	0.000	0.000
245	A	261	TYR	0	-0.077	-0.044	15.340	0.068	0.068	0.000	0.000	0.000	0.000
246	A	262	MET	0	0.024	0.014	13.915	0.008	0.008	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.031	0.010	13.260	-0.057	-0.057	0.000	0.000	0.000	0.000
248	A	264	SER	0	-0.068	-0.018	12.000	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	265	ASN	0	-0.003	-0.008	7.347	0.341	0.341	0.000	0.000	0.000	0.000
250	A	266	ALA	0	0.029	0.033	7.691	-0.329	-0.329	0.000	0.000	0.000	0.000
251	A	267	PHE	0	-0.002	0.000	9.708	-0.204	-0.204	0.000	0.000	0.000	0.000
252	A	268	HIS	0	0.006	0.013	4.699	0.885	0.960	-0.001	-0.002	-0.072	0.000
253	A	269	LEU	0	-0.005	0.018	9.162	-0.159	-0.159	0.000	0.000	0.000	0.000
254	A	270	VAL	0	0.014	0.007	9.538	0.101	0.101	0.000	0.000	0.000	0.000
255	A	271	SER	0	0.006	-0.002	11.987	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	272	SER	0	0.010	0.002	14.927	0.018	0.018	0.000	0.000	0.000	0.000
257	A	273	LEU	0	-0.012	-0.022	17.642	0.036	0.036	0.000	0.000	0.000	0.000
258	A	274	HIS	0	0.037	0.013	20.072	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	275	GLY	0	0.015	-0.002	23.567	0.000	0.000	0.000	0.000	0.000	0.000
260	A	276	LYS	1	0.922	0.969	23.738	-0.069	-0.069	0.000	0.000	0.000	0.000
261	A	277	ARG	1	0.847	0.904	25.682	-0.119	-0.119	0.000	0.000	0.000	0.000
262	A	278	VAL	0	0.003	0.011	26.868	0.016	0.016	0.000	0.000	0.000	0.000
263	A	279	ARG	1	0.970	0.985	28.642	-0.130	-0.130	0.000	0.000	0.000	0.000
264	A	280	ILE	0	0.004	-0.009	29.900	0.014	0.014	0.000	0.000	0.000	0.000
265	A	281	GLN	0	0.011	0.009	31.401	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	282	ASN	0	0.001	-0.006	31.982	0.001	0.001	0.000	0.000	0.000	0.000
267	A	283	GLY	0	0.022	0.021	33.943	0.005	0.005	0.000	0.000	0.000	0.000
268	A	284	LYS	1	0.942	0.966	25.848	-0.226	-0.226	0.000	0.000	0.000	0.000
269	A	285	LYS	1	0.912	0.966	27.161	-0.129	-0.129	0.000	0.000	0.000	0.000
270	A	286	GLN	0	0.050	0.045	25.323	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	287	ILE	0	-0.056	-0.037	22.663	-0.025	-0.025	0.000	0.000	0.000	0.000
272	A	288	GLU	-1	-0.803	-0.865	22.879	0.157	0.157	0.000	0.000	0.000	0.000
273	A	289	TYR	0	0.046	0.015	20.297	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	290	THR	0	-0.035	-0.020	22.315	0.012	0.012	0.000	0.000	0.000	0.000
275	A	291	SER	0	0.037	0.015	17.806	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	292	GLY	0	-0.015	-0.015	19.346	0.001	0.001	0.000	0.000	0.000	0.000
277	A	293	ASP	-1	-0.852	-0.927	20.457	0.029	0.029	0.000	0.000	0.000	0.000
278	A	294	GLY	0	-0.044	-0.011	22.806	0.001	0.001	0.000	0.000	0.000	0.000
279	A	295	LEU	0	0.031	-0.005	25.432	0.011	0.011	0.000	0.000	0.000	0.000
280	A	296	HIS	0	0.006	0.006	26.890	0.011	0.011	0.000	0.000	0.000	0.000
281	A	309	LYS	1	1.005	1.002	12.688	-0.958	-0.958	0.000	0.000	0.000	0.000
282	A	310	SER	0	-0.094	-0.062	11.148	-0.049	-0.049	0.000	0.000	0.000	0.000
283	A	311	CYS	0	-0.049	-0.021	9.556	0.072	0.072	0.000	0.000	0.000	0.000
284	A	312	GLU	-1	-0.922	-0.967	6.116	1.775	1.775	0.000	0.000	0.000	0.000
285	A	313	CYS	0	-0.025	-0.008	9.857	-0.179	-0.179	0.000	0.000	0.000	0.000
286	A	314	ILE	0	0.018	0.014	6.354	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	315	THR	0	-0.029	-0.027	9.846	-0.087	-0.087	0.000	0.000	0.000	0.000
288	A	316	GLN	0	-0.055	-0.025	13.289	0.004	0.004	0.000	0.000	0.000	0.000
289	A	317	LYS	1	0.942	0.976	11.192	-0.217	-0.217	0.000	0.000	0.000	0.000
290	A	318	VAL	0	0.039	0.023	11.779	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	319	ASN	0	-0.029	-0.027	14.388	0.016	0.016	0.000	0.000	0.000	0.000
292	A	320	GLU	-1	-0.882	-0.949	16.393	0.465	0.465	0.000	0.000	0.000	0.000
293	A	321	ASN	0	-0.007	0.010	18.059	0.031	0.031	0.000	0.000	0.000	0.000
294	A	322	THR	0	-0.047	-0.032	17.569	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	323	LYS	1	0.875	0.932	19.900	-0.159	-0.159	0.000	0.000	0.000	0.000
296	A	324	MET	0	0.060	0.040	15.170	-0.032	-0.032	0.000	0.000	0.000	0.000
297	A	325	TYR	0	-0.052	-0.034	20.089	-0.030	-0.030	0.000	0.000	0.000	0.000
298	A	326	GLU	-1	-0.875	-0.931	20.234	0.320	0.320	0.000	0.000	0.000	0.000
299	A	327	SER	0	-0.046	-0.027	18.752	-0.053	-0.053	0.000	0.000	0.000	0.000
300	A	328	ILE	0	-0.037	-0.014	20.155	0.036	0.036	0.000	0.000	0.000	0.000
301	A	329	ILE	0	0.006	0.003	16.130	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	330	TYR	0	-0.099	-0.081	20.274	0.017	0.017	0.000	0.000	0.000	0.000
303	A	331	GLY	0	-0.045	0.163	21.328	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	332	PRO	0	-0.034	-0.118	22.285	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	333	SER	0	0.092	-0.008	19.007	0.013	0.013	0.000	0.000	0.000	0.000
306	A	334	CYS	0	-0.017	-0.017	20.885	0.002	0.002	0.000	0.000	0.000	0.000
307	A	335	ASN	0	-0.074	-0.043	20.642	0.001	0.001	0.000	0.000	0.000	0.000
308	A	336	GLY	0	0.009	0.010	20.637	0.035	0.035	0.000	0.000	0.000	0.000
309	A	337	SER	0	0.051	0.028	21.607	0.013	0.013	0.000	0.000	0.000	0.000
310	A	338	ASP	-1	-0.892	-0.932	22.885	0.144	0.144	0.000	0.000	0.000	0.000
311	A	339	LYS	1	0.855	0.902	22.919	-0.240	-0.240	0.000	0.000	0.000	0.000
312	A	340	VAL	0	0.006	0.036	17.958	0.018	0.018	0.000	0.000	0.000	0.000
313	A	341	ALA	0	0.004	-0.004	16.194	0.058	0.058	0.000	0.000	0.000	0.000
314	A	342	THR	0	-0.057	-0.026	18.197	-0.061	-0.061	0.000	0.000	0.000	0.000
315	A	343	GLN	0	0.048	0.041	11.872	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	344	GLU	-1	-0.898	-0.944	16.718	0.359	0.359	0.000	0.000	0.000	0.000
317	A	345	LEU	0	-0.006	-0.017	13.152	0.073	0.073	0.000	0.000	0.000	0.000
318	A	346	PRO	0	0.005	0.018	15.121	-0.031	-0.031	0.000	0.000	0.000	0.000
319	A	347	GLU	-1	-1.024	-1.025	18.121	0.105	0.105	0.000	0.000	0.000	0.000
320	A	348	MET	0	0.004	0.011	16.334	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	349	GLU	-1	-0.980	-1.016	19.805	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	350	PRO	0	-0.053	-0.042	20.794	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	351	GLY	0	0.040	0.036	21.192	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	352	LYS	1	0.975	1.001	17.728	0.052	0.052	0.000	0.000	0.000	0.000
325	A	353	ASP	-1	-0.818	-0.902	16.424	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	354	TRP	0	0.021	0.002	13.328	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	355	LEU	0	-0.032	-0.029	11.870	0.043	0.043	0.000	0.000	0.000	0.000
328	A	356	LEU	0	0.006	0.015	4.751	-0.184	-0.138	-0.001	-0.003	-0.041	0.000
329	A	357	PHE	0	-0.003	-0.028	8.751	0.279	0.279	0.000	0.000	0.000	0.000
330	A	358	PRO	0	-0.016	-0.015	5.079	-0.171	-0.171	0.000	0.000	0.000	0.000
331	A	359	ASN	0	-0.028	-0.014	6.372	-0.227	-0.227	0.000	0.000	0.000	0.000
332	A	360	MET	0	-0.028	-0.007	8.785	0.036	0.036	0.000	0.000	0.000	0.000
333	A	361	GLY	0	0.059	0.027	12.235	-0.055	-0.055	0.000	0.000	0.000	0.000
334	A	362	ALA	0	-0.026	-0.028	14.350	-0.027	-0.027	0.000	0.000	0.000	0.000
335	A	363	TYR	0	-0.046	-0.027	16.166	0.038	0.038	0.000	0.000	0.000	0.000
336	A	364	THR	0	-0.023	-0.009	15.934	-0.026	-0.026	0.000	0.000	0.000	0.000
337	A	365	ILE	0	0.030	0.031	17.192	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	379	HIS	0	0.002	0.007	19.229	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	380	VAL	0	0.002	-0.007	18.468	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	381	ILE	0	-0.003	-0.005	14.214	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	382	TYR	0	-0.003	0.001	13.306	0.010	0.010	0.000	0.000	0.000	0.000
342	A	383	THR	0	-0.019	-0.019	12.093	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	384	LEU	0	-0.012	0.012	4.986	0.107	0.107	0.000	0.000	0.000	0.000
344	A	385	PRO	0	-0.038	-0.010	8.850	0.107	0.107	0.000	0.000	0.000	0.000
345	A	386	LEU	0	0.020	0.017	8.804	-0.198	-0.198	0.000	0.000	0.000	0.000

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