FMO DATABASE

FMODB ID: K2R33

Calculation Name: 1B0A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B0A

Chain ID: A

ChEMBL ID:

UniProt ID: P24186

Base Structure: X-ray

Registration Date: 2023-09-26

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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3771541.042354
FMO2-HF: Nuclear repulsion	3663488.049677
FMO2-HF: Total energy	-108052.992677
FMO2-MP2: Total energy	-108369.503216

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-10.789	-9.259	6.833	-4.353	-4.01	-0.036

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.009

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	4	LYS	1	0.899	0.952	3.862	1.709	3.134	-0.011	-0.732	-0.683	0.003
4	A	5	ILE	0	-0.001	-0.010	6.683	0.291	0.291	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.017	0.014	8.831	0.155	0.155	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.775	-0.871	12.420	-0.210	-0.210	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.047	0.006	14.716	0.043	0.043	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.852	0.915	17.662	0.273	0.273	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.070	-0.059	17.757	0.048	0.048	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.006	0.011	17.808	0.023	0.023	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.072	0.018	20.656	0.025	0.025	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.084	-0.027	22.866	0.028	0.028	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.021	0.022	20.411	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.056	0.032	24.497	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.855	0.908	24.737	0.168	0.168	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.017	0.015	28.236	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.789	-0.868	26.515	-0.195	-0.195	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.006	0.016	30.786	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.039	0.024	32.837	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.023	-0.011	30.411	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.889	0.932	32.076	0.143	0.143	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.002	0.015	37.125	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.026	-0.023	36.551	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.013	-0.006	39.614	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.794	0.877	41.031	0.086	0.086	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.012	0.013	42.392	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.063	-0.031	44.071	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.036	-0.008	45.694	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.033	-0.011	47.437	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.019	0.006	45.377	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.790	0.855	44.433	0.074	0.074	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.041	0.021	41.987	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.018	0.002	39.007	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.006	0.014	41.778	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.047	-0.018	36.478	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.023	0.014	40.924	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.036	-0.012	38.156	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.029	0.019	40.890	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.005	-0.002	39.411	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.006	-0.010	42.117	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.037	0.017	43.274	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.085	-0.041	42.384	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.041	0.024	36.762	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.064	0.024	36.526	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.011	-0.008	32.600	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.027	0.005	33.896	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.059	0.029	36.163	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.022	0.001	30.890	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.045	-0.028	28.819	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.051	0.027	32.794	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.001	0.007	34.671	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.041	-0.025	29.638	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.783	0.882	32.007	0.118	0.118	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.829	0.871	33.494	0.065	0.065	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.881	0.936	30.376	0.091	0.091	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.023	-0.025	30.685	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.007	0.010	32.505	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.836	-0.892	35.802	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.895	-0.907	30.155	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.058	-0.027	32.359	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.004	0.002	35.107	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.010	-0.023	35.416	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.004	-0.017	39.863	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.025	-0.054	39.925	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.793	0.885	42.033	0.063	0.063	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.011	-0.005	42.664	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.036	0.021	43.906	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.821	-0.884	42.980	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.019	0.018	45.665	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.036	0.014	46.885	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.848	-0.945	44.707	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.046	-0.015	47.981	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.075	-0.025	49.425	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.026	-0.052	50.664	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.767	-0.893	49.554	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.014	-0.002	51.368	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.762	-0.843	52.961	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.004	0.001	45.601	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.037	-0.025	49.036	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.917	-0.944	50.857	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.019	0.001	47.725	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.002	-0.007	45.509	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.787	-0.853	48.522	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.041	-0.031	51.522	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.022	-0.020	45.771	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.025	-0.016	47.087	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.024	-0.011	48.939	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.771	-0.839	49.139	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.031	0.001	48.788	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.091	-0.059	47.552	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.089	-0.033	44.106	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.657	-0.793	41.464	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.022	0.002	39.813	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.027	-0.017	40.573	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.052	-0.009	35.698	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.028	0.017	39.193	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.045	-0.033	33.939	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.009	0.017	35.680	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.050	-0.043	35.634	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.042	0.022	38.230	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.027	0.008	41.959	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.002	-0.006	44.130	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.004	-0.004	45.592	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.015	0.009	46.292	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.860	-0.936	46.022	-0.066	-0.066	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.031	-0.040	41.056	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.003	0.007	41.174	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.845	0.919	43.417	0.051	0.051	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.005	0.000	44.305	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.033	-0.021	38.798	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.936	-0.987	42.486	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.791	0.873	44.175	0.058	0.058	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.017	0.003	41.337	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	HIS	0	0.037	0.020	44.256	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.026	0.000	41.572	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.779	-0.867	40.558	-0.102	-0.102	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.844	0.934	41.461	0.072	0.072	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.788	-0.876	37.517	-0.117	-0.117	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.015	0.017	35.880	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.772	-0.901	32.740	-0.140	-0.140	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.019	0.016	32.460	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.074	-0.060	32.268	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.030	0.025	36.099	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.012	-0.002	38.368	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	TYR	0	0.011	0.015	39.736	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.009	-0.026	36.448	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.001	-0.002	33.992	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.022	0.018	35.504	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.880	0.924	37.762	0.110	0.110	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.027	-0.008	29.964	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.082	-0.051	33.635	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.075	-0.037	34.788	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.855	0.937	29.565	0.198	0.198	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.013	0.021	34.915	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.011	-0.005	32.791	0.008	0.008	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.877	0.935	35.811	0.109	0.109	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.041	0.045	34.995	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.814	0.875	28.809	0.204	0.204	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.011	-0.007	29.391	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.007	0.028	28.391	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.007	0.002	23.183	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.019	-0.019	23.819	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.830	0.898	24.104	0.227	0.227	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.077	0.039	23.952	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.066	-0.049	18.693	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.005	0.001	19.764	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.034	0.021	21.537	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.061	-0.024	16.890	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.004	-0.004	16.011	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.769	-0.856	18.216	-0.307	-0.307	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.762	0.837	19.283	0.258	0.258	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.066	-0.037	13.232	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.077	-0.036	15.322	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.032	-0.011	13.287	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.856	-0.927	17.105	-0.317	-0.317	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.007	-0.029	18.580	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.005	0.004	20.609	0.022	0.022	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.017	-0.002	21.860	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.019	-0.005	16.476	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.015	-0.015	18.646	0.055	0.055	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.032	0.027	18.208	-0.058	-0.058	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.028	-0.024	18.490	0.055	0.055	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.011	-0.003	18.939	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.007	-0.002	18.174	0.041	0.041	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.060	0.009	21.663	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.066	-0.030	24.721	0.019	0.019	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.056	0.034	26.627	0.010	0.010	0.000	0.000	0.000	0.000
168	A	169	ASN	0	0.049	0.006	29.038	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.043	0.027	28.306	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.023	0.014	23.228	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.008	0.004	24.941	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.891	0.941	25.980	0.127	0.127	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.083	0.051	28.587	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.005	0.015	22.072	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.041	-0.038	25.120	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	177	MET	0	0.008	0.003	26.317	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.766	-0.863	25.845	-0.221	-0.221	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.013	-0.008	20.659	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.002	0.008	24.604	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.053	-0.026	27.616	0.009	0.009	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.005	-0.005	23.771	0.008	0.008	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.029	0.036	24.583	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	184	CYS	0	-0.052	-0.021	21.387	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.008	0.002	23.007	0.042	0.042	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.042	-0.018	22.882	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.009	0.003	22.703	0.035	0.035	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.004	-0.005	23.400	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.019	-0.008	22.217	0.018	0.018	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.050	0.004	25.280	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.985	0.986	27.034	0.091	0.091	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.017	-0.001	29.077	0.011	0.011	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.020	-0.002	24.767	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.983	0.985	26.794	0.079	0.079	0.000	0.000	0.000	0.000
194	A	195	ASN	0	0.019	0.000	23.403	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.046	0.020	20.771	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.806	0.881	15.614	0.093	0.093	0.000	0.000	0.000	0.000
197	A	198	HIS	0	0.005	0.004	18.922	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	199	HIS	0	0.007	0.012	20.246	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.009	-0.007	14.770	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.852	-0.917	15.402	-0.235	-0.235	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.022	-0.024	15.900	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.018	0.012	15.128	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.823	-0.889	14.093	-0.590	-0.590	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.018	-0.001	13.530	-0.137	-0.137	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.001	-0.001	13.081	0.101	0.101	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.030	0.007	15.099	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.035	-0.010	15.936	0.052	0.052	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.002	-0.006	18.558	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.084	-0.053	20.992	0.023	0.023	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.032	0.000	22.411	0.020	0.020	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.905	0.936	21.870	0.127	0.127	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.006	0.003	19.618	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.007	0.001	16.182	0.024	0.024	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.042	-0.020	17.177	0.018	0.018	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.012	0.002	14.184	0.010	0.010	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.058	0.015	14.150	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.057	0.013	9.739	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.799	-0.883	10.030	-0.149	-0.149	0.000	0.000	0.000	0.000
219	A	220	TRP	0	-0.035	-0.025	12.194	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.043	-0.008	8.449	0.007	0.007	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.835	0.916	10.446	0.595	0.595	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.846	-0.919	6.430	-0.790	-0.790	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.023	0.008	6.942	0.146	0.146	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.018	0.019	7.882	0.016	0.016	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.002	0.003	8.899	-0.412	-0.412	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.004	-0.013	9.402	0.229	0.229	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.005	-0.008	11.483	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.784	-0.899	14.003	-0.303	-0.303	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.015	-0.018	15.895	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.000	0.023	18.752	0.037	0.037	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.039	-0.044	19.155	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.060	-0.035	19.602	0.031	0.031	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.956	0.970	21.750	0.101	0.101	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.003	0.004	20.627	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.866	-0.938	25.018	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.052	-0.023	22.576	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.015	0.007	25.540	0.010	0.010	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.902	0.961	19.643	-0.082	-0.082	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.003	-0.019	20.220	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.010	0.010	16.589	0.006	0.006	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.065	0.037	15.851	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.731	-0.871	16.856	-0.160	-0.160	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.043	-0.017	11.501	0.017	0.017	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.019	-0.010	11.655	0.018	0.018	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.001	-0.006	8.370	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.851	-0.908	7.811	0.553	0.553	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.815	-0.906	6.505	0.609	0.609	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.001	-0.003	6.389	-0.146	-0.146	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.032	-0.010	4.403	-0.842	-0.611	-0.001	-0.146	-0.084	0.000
250	A	251	LYS	1	0.766	0.863	2.007	-8.895	-9.597	6.614	-3.246	-2.665	-0.034
251	A	252	ARG	1	0.847	0.923	3.132	-0.754	-0.128	0.232	-0.189	-0.669	-0.005
252	A	253	ALA	0	-0.011	0.009	4.898	0.067	0.067	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.011	-0.024	4.236	-1.816	-1.866	-0.001	-0.040	0.091	0.000
254	A	255	TYR	0	-0.017	-0.013	6.359	-0.168	-0.168	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.000	0.010	6.641	0.196	0.196	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.027	0.024	9.133	0.119	0.119	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.020	0.006	11.683	0.020	0.020	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.013	0.005	12.835	0.030	0.030	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.008	-0.013	16.074	0.036	0.036	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.015	-0.010	16.334	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.021	0.022	15.994	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.052	0.019	16.622	0.028	0.028	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.004	0.005	19.493	0.023	0.023	0.000	0.000	0.000	0.000
264	A	265	PRO	0	-0.014	-0.011	20.394	0.020	0.020	0.000	0.000	0.000	0.000
265	A	266	MET	0	0.039	0.029	20.378	0.016	0.016	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.017	0.005	23.243	0.004	0.004	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.013	-0.009	25.910	0.013	0.013	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.002	-0.005	25.468	0.010	0.010	0.000	0.000	0.000	0.000
269	A	270	THR	0	0.009	-0.012	25.994	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.027	0.018	28.496	0.007	0.007	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.048	-0.003	30.669	0.009	0.009	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.873	-0.940	27.914	-0.209	-0.209	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.014	-0.035	31.633	0.004	0.004	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.022	-0.026	34.054	0.009	0.009	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.014	-0.008	34.580	0.007	0.007	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.008	0.000	32.925	0.007	0.007	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.050	0.027	36.870	0.005	0.005	0.000	0.000	0.000	0.000
278	A	279	CYS	0	-0.080	-0.030	39.847	0.006	0.006	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.025	-0.029	39.117	0.004	0.004	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.873	-0.916	37.252	-0.125	-0.125	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.139	-0.102	38.729	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	HIS	0	-0.064	-0.036	42.774	0.007	0.007	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.873	-0.910	45.242	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	285	PRO	0	0.016	0.024	44.813	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.046	-0.043	44.967	0.005	0.005	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.927	-0.953	46.253	-0.081	-0.081	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-1.031	-1.010	46.097	-0.080	-0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)