FMO DATABASE

FMODB ID: 1N28Z

Calculation Name: 2O57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O57

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4107717.831891
FMO2-HF: Nuclear repulsion	3995253.094171
FMO2-HF: Total energy	-112464.73772
FMO2-MP2: Total energy	-112791.501078

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:16:SER)

Summations of interaction energy for fragment #1(A:16: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.
-1.422	1.344	0.544	-1.237	-2.073	-0.002

Interaction energy analysis for fragmet #1(A:16:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.005

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	18	THR	0	0.064	0.026	3.239	-2.769	-0.982	0.016	-0.777	-1.026	-0.001
4	A	19	VAL	0	0.015	0.021	2.577	0.265	1.115	0.529	-0.437	-0.942	-0.001
5	A	20	LYS	1	0.849	0.905	4.657	1.813	1.942	-0.001	-0.023	-0.105	0.000
6	A	21	ASP	-1	-0.793	-0.889	6.741	-0.522	-0.522	0.000	0.000	0.000	0.000
7	A	22	ASN	0	-0.022	-0.030	7.632	0.439	0.439	0.000	0.000	0.000	0.000
8	A	23	ALA	0	0.004	0.012	8.791	0.192	0.192	0.000	0.000	0.000	0.000
9	A	24	GLU	-1	-0.837	-0.904	10.554	-0.660	-0.660	0.000	0.000	0.000	0.000
10	A	25	ILE	0	-0.033	-0.018	12.037	0.106	0.106	0.000	0.000	0.000	0.000
11	A	26	TYR	0	-0.041	-0.014	13.408	0.072	0.072	0.000	0.000	0.000	0.000
12	A	27	TYR	0	0.011	0.001	12.230	0.036	0.036	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.876	-0.912	16.936	-0.218	-0.218	0.000	0.000	0.000	0.000
14	A	29	ASP	-1	-0.841	-0.935	18.244	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	30	ASP	-1	-0.837	-0.920	16.635	-0.254	-0.254	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.873	-0.937	19.646	-0.181	-0.181	0.000	0.000	0.000	0.000
17	A	32	SER	0	0.022	0.003	22.297	0.027	0.027	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.829	-0.866	22.171	-0.121	-0.121	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.825	0.892	19.444	0.215	0.215	0.000	0.000	0.000	0.000
20	A	35	PHE	0	0.021	-0.002	25.218	0.014	0.014	0.000	0.000	0.000	0.000
21	A	36	TYR	0	0.013	-0.010	27.342	0.013	0.013	0.000	0.000	0.000	0.000
22	A	37	PHE	0	0.003	-0.003	27.119	0.010	0.010	0.000	0.000	0.000	0.000
23	A	38	HIS	0	-0.073	-0.047	29.017	0.006	0.006	0.000	0.000	0.000	0.000
24	A	39	VAL	0	-0.044	-0.014	30.967	0.007	0.007	0.000	0.000	0.000	0.000
25	A	40	TRP	0	-0.015	-0.015	31.887	0.004	0.004	0.000	0.000	0.000	0.000
26	A	41	GLY	0	0.027	0.023	31.444	0.004	0.004	0.000	0.000	0.000	0.000
27	A	42	GLY	0	-0.016	-0.027	30.465	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	43	GLU	-1	-0.936	-0.977	31.513	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	44	ASP	-1	-0.767	-0.881	28.630	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	45	ILE	0	-0.024	-0.003	31.051	0.005	0.005	0.000	0.000	0.000	0.000
31	A	46	HIS	0	-0.037	-0.021	30.684	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	47	VAL	0	-0.022	-0.025	32.678	0.003	0.003	0.000	0.000	0.000	0.000
33	A	48	GLY	0	0.057	0.039	35.063	0.003	0.003	0.000	0.000	0.000	0.000
34	A	49	LEU	0	-0.056	-0.010	38.585	0.001	0.001	0.000	0.000	0.000	0.000
35	A	50	TYR	0	-0.006	-0.026	37.417	0.003	0.003	0.000	0.000	0.000	0.000
36	A	51	LYS	1	0.929	0.970	43.638	0.036	0.036	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.832	-0.918	47.426	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	53	PRO	0	-0.072	-0.028	49.642	0.002	0.002	0.000	0.000	0.000	0.000
39	A	54	VAL	0	0.075	0.023	43.446	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	55	ASP	-1	-0.894	-0.936	44.906	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	56	GLN	0	-0.069	-0.058	45.734	0.000	0.000	0.000	0.000	0.000	0.000
42	A	57	ASP	-1	-0.749	-0.818	44.505	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	58	GLU	-1	-0.892	-0.954	40.883	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	59	ILE	0	-0.017	0.000	35.732	0.000	0.000	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.814	0.927	34.999	0.058	0.058	0.000	0.000	0.000	0.000
46	A	61	GLU	-1	-0.805	-0.897	39.228	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	62	ALA	0	0.026	0.020	40.149	0.001	0.001	0.000	0.000	0.000	0.000
48	A	63	SER	0	0.010	0.012	35.997	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	64	LEU	0	0.016	0.017	38.151	0.001	0.001	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.655	0.774	40.420	0.046	0.046	0.000	0.000	0.000	0.000
51	A	66	THR	0	-0.034	-0.036	36.576	0.003	0.003	0.000	0.000	0.000	0.000
52	A	67	ASP	-1	-0.778	-0.871	36.193	-0.060	-0.060	0.000	0.000	0.000	0.000
53	A	68	GLU	-1	-0.789	-0.896	38.903	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	69	TRP	0	-0.045	-0.014	39.276	0.001	0.001	0.000	0.000	0.000	0.000
55	A	70	LEU	0	0.010	0.008	35.669	0.002	0.002	0.000	0.000	0.000	0.000
56	A	71	ALA	0	0.030	0.006	40.154	0.002	0.002	0.000	0.000	0.000	0.000
57	A	72	SER	0	-0.009	-0.004	41.435	0.003	0.003	0.000	0.000	0.000	0.000
58	A	73	GLU	-1	-0.842	-0.903	41.898	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	74	LEU	0	0.043	0.020	38.165	0.002	0.002	0.000	0.000	0.000	0.000
60	A	75	ALA	0	0.035	0.037	42.161	0.002	0.002	0.000	0.000	0.000	0.000
61	A	76	MET	0	-0.009	0.005	45.207	0.003	0.003	0.000	0.000	0.000	0.000
62	A	77	THR	0	-0.114	-0.069	42.957	0.000	0.000	0.000	0.000	0.000	0.000
63	A	78	GLY	0	-0.003	0.001	45.794	0.001	0.001	0.000	0.000	0.000	0.000
64	A	79	VAL	0	0.012	0.007	40.770	0.002	0.002	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.031	0.012	39.929	0.001	0.001	0.000	0.000	0.000	0.000
66	A	81	GLN	0	-0.026	-0.020	43.428	0.002	0.002	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.974	0.979	43.903	0.020	0.020	0.000	0.000	0.000	0.000
68	A	83	GLN	0	-0.049	-0.036	42.231	0.002	0.002	0.000	0.000	0.000	0.000
69	A	84	ALA	0	-0.010	0.024	41.471	0.001	0.001	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.863	0.917	32.939	0.026	0.026	0.000	0.000	0.000	0.000
71	A	86	GLY	0	0.024	0.003	35.342	0.000	0.000	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.051	-0.030	27.770	0.001	0.001	0.000	0.000	0.000	0.000
73	A	88	ASP	-1	-0.836	-0.946	30.030	-0.068	-0.068	0.000	0.000	0.000	0.000
74	A	89	LEU	0	0.008	0.000	25.954	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	90	GLY	0	0.049	0.019	24.348	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	91	ALA	0	-0.041	-0.009	25.394	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.037	0.041	24.815	0.004	0.004	0.000	0.000	0.000	0.000
78	A	93	TYR	0	-0.062	-0.083	24.247	0.008	0.008	0.000	0.000	0.000	0.000
79	A	94	GLY	0	0.030	0.029	27.691	0.008	0.008	0.000	0.000	0.000	0.000
80	A	95	GLY	0	-0.018	-0.012	30.256	0.006	0.006	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.028	0.022	32.455	0.005	0.005	0.000	0.000	0.000	0.000
82	A	97	ALA	0	0.060	0.021	32.028	0.005	0.005	0.000	0.000	0.000	0.000
83	A	98	ARG	1	0.780	0.857	30.781	0.059	0.059	0.000	0.000	0.000	0.000
84	A	99	PHE	0	-0.031	-0.003	36.161	0.004	0.004	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.014	0.002	35.739	0.004	0.004	0.000	0.000	0.000	0.000
86	A	101	VAL	0	-0.007	-0.006	36.967	0.003	0.003	0.000	0.000	0.000	0.000
87	A	102	ARG	1	0.857	0.934	39.638	0.034	0.034	0.000	0.000	0.000	0.000
88	A	103	LYS	1	0.763	0.885	41.966	0.036	0.036	0.000	0.000	0.000	0.000
89	A	104	PHE	0	0.000	-0.013	41.724	0.001	0.001	0.000	0.000	0.000	0.000
90	A	105	GLY	0	-0.045	-0.019	43.099	0.002	0.002	0.000	0.000	0.000	0.000
91	A	106	VAL	0	-0.011	0.015	38.859	0.002	0.002	0.000	0.000	0.000	0.000
92	A	107	SER	0	-0.013	-0.006	37.079	0.001	0.001	0.000	0.000	0.000	0.000
93	A	108	ILE	0	-0.032	-0.012	32.035	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.770	-0.822	29.277	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	110	CYS	0	0.011	0.019	27.247	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.022	-0.002	22.595	0.004	0.004	0.000	0.000	0.000	0.000
97	A	112	ASN	0	-0.009	-0.030	22.096	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	113	ILE	0	0.068	0.040	15.302	0.010	0.010	0.000	0.000	0.000	0.000
99	A	114	ALA	0	0.061	0.037	16.804	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	115	PRO	0	-0.006	-0.014	15.613	0.022	0.022	0.000	0.000	0.000	0.000
101	A	116	VAL	0	0.003	-0.004	17.926	0.020	0.020	0.000	0.000	0.000	0.000
102	A	117	GLN	0	0.049	0.020	20.485	0.011	0.011	0.000	0.000	0.000	0.000
103	A	118	ASN	0	-0.022	-0.012	21.089	0.006	0.006	0.000	0.000	0.000	0.000
104	A	119	LYS	1	0.831	0.897	22.006	0.041	0.041	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.980	1.001	23.361	0.102	0.102	0.000	0.000	0.000	0.000
106	A	121	ASN	0	-0.012	0.007	26.333	0.013	0.013	0.000	0.000	0.000	0.000
107	A	122	GLU	-1	-0.803	-0.892	24.500	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.931	-0.965	26.745	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	124	TYR	0	0.014	0.003	29.635	0.002	0.002	0.000	0.000	0.000	0.000
110	A	125	ASN	0	0.023	0.015	30.691	0.002	0.002	0.000	0.000	0.000	0.000
111	A	126	ASN	0	-0.070	-0.042	31.829	0.006	0.006	0.000	0.000	0.000	0.000
112	A	127	GLN	0	-0.023	-0.013	33.128	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.060	-0.018	36.288	0.001	0.001	0.000	0.000	0.000	0.000
114	A	129	GLY	0	0.021	0.007	38.182	0.001	0.001	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.029	-0.030	36.735	0.001	0.001	0.000	0.000	0.000	0.000
116	A	131	ALA	0	0.025	0.013	34.161	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	132	ASP	-1	-0.918	-0.951	34.704	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	133	ASN	0	-0.086	-0.047	37.237	0.002	0.002	0.000	0.000	0.000	0.000
119	A	134	ILE	0	-0.013	-0.004	31.460	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	135	THR	0	-0.013	-0.007	29.871	0.000	0.000	0.000	0.000	0.000	0.000
121	A	136	VAL	0	-0.010	-0.015	24.800	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	137	LYS	1	0.847	0.924	23.897	0.040	0.040	0.000	0.000	0.000	0.000
123	A	138	TYR	0	0.014	0.007	13.947	0.002	0.002	0.000	0.000	0.000	0.000
124	A	139	GLY	0	0.025	0.002	18.783	0.016	0.016	0.000	0.000	0.000	0.000
125	A	140	SER	0	0.017	0.007	17.784	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	141	PHE	0	0.019	0.000	19.845	0.014	0.014	0.000	0.000	0.000	0.000
127	A	142	LEU	0	-0.029	-0.015	18.150	0.008	0.008	0.000	0.000	0.000	0.000
128	A	143	GLU	-1	-0.977	-0.992	19.309	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	144	ILE	0	0.018	0.017	21.731	0.000	0.000	0.000	0.000	0.000	0.000
130	A	145	PRO	0	-0.028	0.008	22.446	0.008	0.008	0.000	0.000	0.000	0.000
131	A	146	CYS	0	-0.075	-0.055	24.412	0.005	0.005	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.870	-0.925	28.269	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	148	ASP	-1	-0.822	-0.901	30.852	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	149	ASN	0	-0.110	-0.072	32.901	0.002	0.002	0.000	0.000	0.000	0.000
135	A	150	SER	0	0.006	-0.004	32.511	0.003	0.003	0.000	0.000	0.000	0.000
136	A	151	TYR	0	-0.067	-0.055	30.412	0.001	0.001	0.000	0.000	0.000	0.000
137	A	152	ASP	-1	-0.855	-0.905	35.789	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	153	PHE	0	-0.015	-0.024	36.524	0.000	0.000	0.000	0.000	0.000	0.000
139	A	154	ILE	0	0.013	0.007	30.953	0.000	0.000	0.000	0.000	0.000	0.000
140	A	155	TRP	0	-0.013	-0.009	32.082	0.005	0.005	0.000	0.000	0.000	0.000
141	A	156	SER	0	-0.015	-0.030	28.106	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	157	GLN	0	0.000	-0.011	29.758	0.005	0.005	0.000	0.000	0.000	0.000
143	A	158	ASP	-1	-0.770	-0.870	29.096	-0.090	-0.090	0.000	0.000	0.000	0.000
144	A	159	ALA	0	0.041	0.027	25.028	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	160	PHE	0	-0.002	-0.015	24.477	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	161	LEU	0	-0.025	-0.014	25.018	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	162	HIS	0	0.033	0.014	20.790	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	163	SER	0	-0.029	0.007	20.317	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	164	PRO	0	0.002	-0.001	16.910	0.017	0.017	0.000	0.000	0.000	0.000
150	A	165	ASP	-1	-0.835	-0.933	20.185	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.866	0.916	22.266	0.139	0.139	0.000	0.000	0.000	0.000
152	A	167	LEU	0	0.004	0.020	25.580	0.006	0.006	0.000	0.000	0.000	0.000
153	A	168	LYS	1	0.891	0.946	22.233	0.073	0.073	0.000	0.000	0.000	0.000
154	A	169	VAL	0	0.020	0.016	23.696	0.005	0.005	0.000	0.000	0.000	0.000
155	A	170	PHE	0	0.019	0.003	25.837	0.007	0.007	0.000	0.000	0.000	0.000
156	A	171	GLN	0	0.019	-0.004	27.063	0.005	0.005	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.771	-0.833	24.381	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	173	CYS	0	-0.020	-0.024	27.849	0.005	0.005	0.000	0.000	0.000	0.000
159	A	174	ALA	0	-0.003	-0.002	30.615	0.005	0.005	0.000	0.000	0.000	0.000
160	A	175	ARG	1	0.723	0.838	26.091	0.046	0.046	0.000	0.000	0.000	0.000
161	A	176	VAL	0	0.017	0.008	28.936	0.005	0.005	0.000	0.000	0.000	0.000
162	A	177	LEU	0	0.003	0.020	32.113	0.003	0.003	0.000	0.000	0.000	0.000
163	A	178	LYS	1	0.885	0.937	35.327	0.024	0.024	0.000	0.000	0.000	0.000
164	A	179	PRO	0	0.032	0.001	38.673	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	180	ARG	1	0.868	0.936	41.311	0.024	0.024	0.000	0.000	0.000	0.000
166	A	181	GLY	0	0.079	0.058	39.433	0.000	0.000	0.000	0.000	0.000	0.000
167	A	182	VAL	0	-0.056	-0.038	39.289	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	183	MET	0	0.010	0.021	32.363	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	184	ALA	0	-0.021	-0.017	35.749	0.002	0.002	0.000	0.000	0.000	0.000
170	A	185	ILE	0	0.002	0.000	31.654	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	186	THR	0	-0.002	-0.019	33.035	0.005	0.005	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.754	-0.856	28.818	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	188	PRO	0	-0.034	0.007	29.555	0.006	0.006	0.000	0.000	0.000	0.000
174	A	189	MET	0	-0.076	-0.002	30.037	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	190	LYS	1	0.819	0.894	30.463	0.086	0.086	0.000	0.000	0.000	0.000
176	A	191	GLU	-1	-0.788	-0.889	33.586	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.828	-0.901	36.249	-0.058	-0.058	0.000	0.000	0.000	0.000
178	A	193	GLY	0	-0.022	-0.012	36.934	0.003	0.003	0.000	0.000	0.000	0.000
179	A	194	ILE	0	-0.035	0.007	33.659	0.001	0.001	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.732	-0.834	32.101	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	196	LYS	1	0.927	0.956	27.206	0.081	0.081	0.000	0.000	0.000	0.000
182	A	197	SER	0	-0.010	-0.030	30.060	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	198	SER	0	-0.090	-0.052	31.370	0.000	0.000	0.000	0.000	0.000	0.000
184	A	199	ILE	0	0.013	-0.006	29.959	0.003	0.003	0.000	0.000	0.000	0.000
185	A	200	GLN	0	-0.019	-0.011	24.981	0.003	0.003	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.019	0.006	27.173	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	202	ILE	0	0.015	0.009	27.463	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	203	LEU	0	-0.052	-0.001	24.887	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	204	ASP	-1	-0.816	-0.902	22.813	-0.151	-0.151	0.000	0.000	0.000	0.000
190	A	205	ARG	1	0.776	0.914	22.377	0.134	0.134	0.000	0.000	0.000	0.000
191	A	206	ILE	0	-0.030	-0.021	22.733	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	207	LYS	1	0.776	0.897	17.706	0.280	0.280	0.000	0.000	0.000	0.000
193	A	208	LEU	0	-0.009	-0.003	18.977	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	209	HIS	0	0.002	-0.008	18.084	0.012	0.012	0.000	0.000	0.000	0.000
195	A	210	ASP	-1	-0.822	-0.922	22.704	-0.080	-0.080	0.000	0.000	0.000	0.000
196	A	211	MET	0	-0.030	0.002	25.207	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	212	GLY	0	0.027	0.011	27.852	0.005	0.005	0.000	0.000	0.000	0.000
198	A	213	SER	0	0.018	-0.024	29.772	0.000	0.000	0.000	0.000	0.000	0.000
199	A	214	LEU	0	0.079	0.022	33.609	0.001	0.001	0.000	0.000	0.000	0.000
200	A	215	GLY	0	-0.048	-0.026	36.538	0.003	0.003	0.000	0.000	0.000	0.000
201	A	216	LEU	0	-0.028	0.004	29.081	0.002	0.002	0.000	0.000	0.000	0.000
202	A	217	TYR	0	-0.012	-0.052	28.719	0.000	0.000	0.000	0.000	0.000	0.000
203	A	218	ARG	1	0.949	0.974	33.359	0.048	0.048	0.000	0.000	0.000	0.000
204	A	219	SER	0	-0.047	-0.019	34.665	0.004	0.004	0.000	0.000	0.000	0.000
205	A	220	LEU	0	0.025	0.011	28.974	0.002	0.002	0.000	0.000	0.000	0.000
206	A	221	ALA	0	0.028	0.025	32.820	0.002	0.002	0.000	0.000	0.000	0.000
207	A	222	LYS	1	0.939	0.968	34.784	0.037	0.037	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.970	-0.988	31.707	-0.050	-0.050	0.000	0.000	0.000	0.000
209	A	224	CYS	0	-0.049	-0.009	31.626	0.001	0.001	0.000	0.000	0.000	0.000
210	A	225	GLY	0	-0.004	-0.001	34.215	0.002	0.002	0.000	0.000	0.000	0.000
211	A	226	LEU	0	-0.060	-0.031	33.821	0.002	0.002	0.000	0.000	0.000	0.000
212	A	227	VAL	0	-0.038	-0.004	37.865	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	228	THR	0	0.010	-0.011	39.060	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	229	LEU	0	-0.072	-0.032	41.032	0.003	0.003	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.789	0.870	42.253	0.038	0.038	0.000	0.000	0.000	0.000
216	A	231	THR	0	-0.031	-0.015	39.707	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	232	PHE	0	-0.015	-0.005	40.362	0.002	0.002	0.000	0.000	0.000	0.000
218	A	233	SER	0	0.003	-0.007	39.618	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	234	ARG	1	0.910	0.967	39.536	0.052	0.052	0.000	0.000	0.000	0.000
220	A	235	PRO	0	0.064	0.029	39.209	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	236	ASP	-1	-0.862	-0.932	40.278	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	237	SER	0	-0.003	-0.024	38.795	0.000	0.000	0.000	0.000	0.000	0.000
223	A	238	LEU	0	-0.047	-0.007	33.468	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	239	VAL	0	-0.014	-0.006	36.646	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	240	HIS	0	-0.005	0.003	38.996	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	241	HIS	0	0.078	0.067	32.839	0.005	0.005	0.000	0.000	0.000	0.000
227	A	242	TYR	0	0.022	0.001	30.308	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	243	SER	0	-0.052	-0.046	35.162	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.784	0.892	38.257	0.052	0.052	0.000	0.000	0.000	0.000
230	A	245	VAL	0	0.046	0.022	31.718	0.000	0.000	0.000	0.000	0.000	0.000
231	A	246	LYS	1	0.802	0.898	33.762	0.076	0.076	0.000	0.000	0.000	0.000
232	A	247	ALA	0	-0.023	-0.016	35.011	0.000	0.000	0.000	0.000	0.000	0.000
233	A	248	GLU	-1	-0.726	-0.835	35.322	-0.062	-0.062	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.026	-0.021	29.685	0.000	0.000	0.000	0.000	0.000	0.000
235	A	250	ILE	0	-0.072	-0.041	33.632	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	251	LYS	1	0.831	0.902	36.290	0.059	0.059	0.000	0.000	0.000	0.000
237	A	252	ARG	1	0.809	0.887	33.935	0.068	0.068	0.000	0.000	0.000	0.000
238	A	253	SER	0	-0.058	-0.026	33.120	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	254	SER	0	0.007	-0.017	32.703	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	255	GLU	-1	-0.841	-0.890	33.787	-0.066	-0.066	0.000	0.000	0.000	0.000
241	A	256	ILE	0	0.044	0.023	29.541	0.000	0.000	0.000	0.000	0.000	0.000
242	A	257	ALA	0	-0.018	-0.002	28.781	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	258	SER	0	-0.045	-0.030	27.825	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	259	PHE	0	-0.025	-0.010	24.669	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	260	CYS	0	0.011	0.029	24.293	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	261	SER	0	0.063	0.044	23.370	0.012	0.012	0.000	0.000	0.000	0.000
247	A	262	PRO	0	0.032	-0.003	25.764	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.944	-0.965	24.396	-0.154	-0.154	0.000	0.000	0.000	0.000
249	A	264	PHE	0	0.032	0.028	22.886	0.000	0.000	0.000	0.000	0.000	0.000
250	A	265	GLN	0	-0.022	-0.002	24.665	0.010	0.010	0.000	0.000	0.000	0.000
251	A	266	ALA	0	-0.025	-0.015	28.250	0.006	0.006	0.000	0.000	0.000	0.000
252	A	267	ASN	0	0.018	0.010	22.631	0.021	0.021	0.000	0.000	0.000	0.000
253	A	268	MET	0	0.034	0.035	26.164	0.002	0.002	0.000	0.000	0.000	0.000
254	A	269	LYS	1	0.934	0.972	27.235	0.097	0.097	0.000	0.000	0.000	0.000
255	A	270	ARG	1	0.945	0.955	27.009	0.130	0.130	0.000	0.000	0.000	0.000
256	A	271	GLY	0	0.043	0.024	27.860	0.002	0.002	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.041	-0.014	28.757	0.006	0.006	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.817	-0.911	31.745	-0.082	-0.082	0.000	0.000	0.000	0.000
259	A	274	HIS	0	0.030	0.013	29.400	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	275	TRP	0	0.052	0.017	27.900	0.008	0.008	0.000	0.000	0.000	0.000
261	A	276	ILE	0	-0.061	-0.018	33.125	0.006	0.006	0.000	0.000	0.000	0.000
262	A	277	GLU	-1	-0.946	-0.981	35.394	-0.073	-0.073	0.000	0.000	0.000	0.000
263	A	278	GLY	0	0.017	-0.002	34.856	0.004	0.004	0.000	0.000	0.000	0.000
264	A	279	GLY	0	0.012	0.004	35.896	0.003	0.003	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.902	0.946	38.057	0.063	0.063	0.000	0.000	0.000	0.000
266	A	281	ALA	0	-0.056	-0.015	38.484	0.003	0.003	0.000	0.000	0.000	0.000
267	A	282	GLY	0	-0.018	-0.001	40.584	0.001	0.001	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.840	0.914	35.731	0.068	0.068	0.000	0.000	0.000	0.000
269	A	284	LEU	0	-0.023	-0.007	32.151	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	285	THR	0	-0.008	-0.038	35.097	0.004	0.004	0.000	0.000	0.000	0.000
271	A	286	TRP	0	-0.028	-0.032	33.686	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	287	GLY	0	0.021	0.005	34.879	0.005	0.005	0.000	0.000	0.000	0.000
273	A	288	GLY	0	0.030	0.009	35.593	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	289	MET	0	-0.094	-0.037	35.820	0.002	0.002	0.000	0.000	0.000	0.000
275	A	290	LEU	0	0.035	0.029	37.469	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	291	PHE	0	0.026	-0.002	35.057	0.001	0.001	0.000	0.000	0.000	0.000
277	A	292	ARG	1	0.824	0.906	39.250	0.029	0.029	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.856	0.948	35.478	0.030	0.030	0.000	0.000	0.000	0.000
279	A	294	SER	0	-0.031	-0.042	39.675	0.003	0.003	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.784	-0.877	42.497	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	296	LYS	1	0.773	0.877	43.914	0.025	0.025	0.000	0.000	0.000	0.000
282	A	297	ILE	0	0.025	0.020	45.028	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:SER)