FMO DATABASE

FMODB ID: ZV74N

Calculation Name: 1B73-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B73

Chain ID: A

ChEMBL ID:

UniProt ID: P56868

Base Structure: X-ray

Registration Date: 2023-09-22

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3184242.020968
FMO2-HF: Nuclear repulsion	3088645.149497
FMO2-HF: Total energy	-95596.871471
FMO2-MP2: Total energy	-95880.838116

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:1:MET)

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

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.
-11.3	-14.982	43.968	-12.512	-27.774	-0.089

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.056

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	3	ILE	0	-0.035	-0.034	2.768	-0.762	2.841	0.279	-1.434	-2.449	0.009
4	A	4	GLY	0	0.060	0.029	4.838	-0.128	-0.056	-0.001	-0.012	-0.059	0.000
5	A	5	ILE	0	-0.056	-0.017	7.918	0.171	0.171	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.004	-0.014	10.146	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.795	-0.902	13.452	-0.206	-0.206	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.043	-0.017	16.786	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.033	0.006	20.156	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.035	0.014	19.651	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.009	0.014	19.845	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.071	0.051	15.984	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.049	-0.040	14.804	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.035	-0.028	16.424	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.044	0.018	11.204	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.036	-0.008	11.288	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.866	0.933	11.715	0.268	0.268	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.007	0.006	12.977	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.021	-0.010	6.980	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.886	0.976	8.468	1.901	1.901	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.029	0.000	10.217	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.864	0.964	9.399	0.292	0.292	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.055	-0.045	5.364	0.122	0.122	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.941	0.953	7.477	0.450	0.450	0.000	0.000	0.000	0.000
25	A	25	LYN	0	-0.014	-0.011	6.779	0.282	0.282	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.000	0.046	2.317	-0.895	-0.941	3.001	-0.931	-2.024	0.000
27	A	27	ASP	-1	-0.802	-0.907	3.977	-3.354	-2.718	0.000	-0.177	-0.459	0.000
28	A	28	ILE	0	-0.043	-0.022	5.135	-0.097	-0.137	-0.001	-0.014	0.056	0.000
29	A	29	VAL	0	0.022	0.001	7.745	0.181	0.181	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.043	-0.019	10.501	0.096	0.096	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.049	0.012	12.961	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.028	-0.004	15.605	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.862	18.528	-0.157	-0.157	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.004	-0.048	21.101	0.015	0.015	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.014	0.026	24.091	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.714	0.807	21.708	0.139	0.139	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.003	0.006	23.908	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.013	0.043	25.519	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.039	-0.034	20.908	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.029	-0.007	25.606	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.048	-0.034	26.772	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.863	0.941	27.158	0.070	0.070	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.055	0.021	28.547	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LYS	1	1.021	1.021	25.662	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.870	-0.958	25.323	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.091	-0.024	26.110	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.005	0.002	21.665	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.009	0.003	21.053	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.947	0.990	21.109	0.056	0.056	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.010	-0.008	21.857	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.014	-0.016	17.504	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.018	-0.008	16.795	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.754	-0.867	17.326	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.038	-0.009	16.174	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.007	0.008	13.103	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.033	0.009	13.108	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.044	0.031	14.948	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.020	-0.015	10.425	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.967	1.007	10.878	-0.210	-0.210	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.907	-0.948	11.492	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.793	0.905	11.369	0.412	0.412	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.013	-0.012	8.875	-0.292	-0.292	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.086	-0.034	6.127	-0.336	-0.336	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.804	-0.906	2.114	0.579	1.302	8.459	-4.852	-4.330	-0.040
65	A	65	ILE	0	-0.012	-0.014	2.090	0.103	-1.544	5.108	-0.708	-2.753	0.000
66	A	66	ILE	0	-0.030	-0.011	4.648	-0.362	-0.342	-0.001	-0.004	-0.014	0.000
67	A	67	VAL	0	-0.013	-0.007	6.442	0.089	0.089	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.000	-0.016	8.886	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.004	0.002	12.660	0.033	0.033	0.000	0.000	0.000	0.000
70	A	70	CYS	0	0.014	0.030	14.656	0.023	0.023	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.101	0.016	17.810	0.040	0.040	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.026	-0.011	20.075	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.089	0.041	17.914	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.007	-0.015	15.978	0.024	0.024	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.046	-0.007	17.602	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.085	-0.066	20.730	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.014	-0.015	18.300	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.040	0.033	14.176	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.922	-0.952	16.046	0.170	0.170	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.799	0.889	17.884	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.046	0.032	13.917	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.984	0.996	12.849	-0.184	-0.184	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.932	0.968	14.422	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.880	-0.939	16.589	0.084	0.084	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.052	-0.011	11.099	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.010	0.001	12.923	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.007	0.002	7.377	0.135	0.135	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.025	-0.008	5.371	-0.203	-0.203	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.021	0.014	7.235	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.011	-0.016	5.279	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.026	0.013	10.253	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.010	-0.003	13.502	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.043	-0.012	15.512	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.859	-0.947	15.629	0.085	0.085	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.008	0.002	13.614	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.024	0.026	16.276	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.035	0.003	19.504	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.929	0.981	16.587	-0.088	-0.088	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.857	-0.922	19.352	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.027	0.006	21.112	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.028	-0.006	23.706	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.888	0.955	20.390	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.878	0.937	23.514	0.037	0.037	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.034	0.011	26.332	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.881	0.930	29.354	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.025	0.003	32.547	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.876	0.944	28.282	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.979	1.018	31.981	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.005	0.000	27.086	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.035	0.014	30.317	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.037	-0.021	25.886	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.039	0.033	27.917	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.037	0.023	26.503	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.021	0.010	25.746	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.085	0.025	27.921	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.008	0.010	26.986	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.018	0.016	23.290	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.002	0.022	25.785	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.916	0.969	28.716	0.027	0.027	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.056	-0.040	25.376	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.066	0.028	27.421	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.102	-0.059	22.420	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.044	0.006	20.946	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.028	0.026	24.911	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	ARG	1	1.037	1.002	23.953	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.903	0.965	20.133	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.017	0.003	24.273	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.882	-0.932	26.450	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-1.017	-0.992	23.763	0.089	0.089	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.008	-0.021	26.000	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.094	-0.045	26.754	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.028	-0.043	29.032	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.938	-0.951	31.023	0.015	0.015	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.007	-0.007	29.407	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.005	0.007	31.752	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.006	0.006	30.623	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.940	0.963	31.459	0.028	0.028	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.021	-0.014	31.221	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.031	-0.011	29.179	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.000	0.020	31.712	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.065	-0.053	32.123	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.016	-0.009	34.789	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.054	0.050	35.018	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.088	-0.038	35.316	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.018	-0.007	38.019	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.020	0.014	40.722	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.892	-0.936	40.069	-0.085	-0.085	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.800	-0.957	35.545	-0.087	-0.087	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	0.008	39.390	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.009	0.007	42.247	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.078	-0.043	39.281	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.931	-0.964	41.548	-0.081	-0.081	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.035	0.009	43.036	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.895	-0.966	44.980	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.029	0.032	43.895	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.015	-0.014	39.664	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.870	0.934	39.093	0.067	0.067	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.977	0.992	42.936	0.044	0.044	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.016	0.026	38.729	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.011	-0.013	37.373	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.915	-0.952	39.270	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.026	-0.009	41.720	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.008	-0.010	35.816	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.076	-0.038	34.314	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	LYS	1	1.013	1.006	37.635	0.024	0.024	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.941	-0.987	36.473	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.007	-0.013	32.170	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.899	0.953	37.330	0.033	0.033	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.028	0.018	39.621	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.834	0.935	38.122	0.016	0.016	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.023	-0.001	32.204	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.780	-0.891	31.850	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.002	-0.006	26.830	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.019	-0.010	28.202	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.046	0.036	22.643	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.020	-0.018	24.806	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.021	-0.005	23.514	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.115	-0.091	23.094	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.021	0.015	25.560	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.066	0.038	28.130	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.018	0.034	30.920	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.079	0.027	34.237	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.053	-0.032	32.779	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.028	0.020	31.290	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	LYN	0	0.106	0.031	26.651	0.011	0.011	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.855	0.908	30.123	0.122	0.122	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.837	-0.904	33.900	-0.076	-0.076	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.035	0.016	30.451	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.845	0.930	29.254	0.091	0.091	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.888	0.951	34.353	0.080	0.080	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.019	0.020	37.994	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.052	-0.041	33.835	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.016	0.031	37.637	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.985	-1.015	33.423	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.021	0.039	32.220	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.885	-0.944	26.848	-0.068	-0.068	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.106	-0.066	25.341	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.013	-0.015	20.881	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.856	-0.930	19.591	-0.199	-0.199	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.014	-0.043	18.576	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.016	0.013	15.571	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.878	-0.934	14.381	-0.267	-0.267	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.036	-0.009	14.519	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.009	-0.017	10.754	0.026	0.026	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.029	0.013	9.911	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.026	0.004	9.185	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.082	-0.034	10.459	0.084	0.084	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.011	-0.001	5.642	0.053	0.053	0.000	0.000	0.000	0.000
209	A	209	HIS	0	-0.012	-0.002	5.748	0.110	0.110	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.015	-0.013	6.870	0.123	0.123	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.044	-0.026	4.177	0.010	0.229	-0.001	-0.042	-0.176	0.000
212	A	212	ILE	0	0.011	-0.001	1.839	2.970	-4.334	19.188	-5.983	-5.901	-0.007
213	A	213	LYS	1	0.955	0.993	2.323	-0.524	-5.632	2.712	6.054	-3.658	0.003
214	A	214	ASP	-1	-0.878	-0.965	2.542	-6.355	-5.005	2.300	-1.273	-2.377	-0.019
215	A	215	ASP	-1	-0.957	-0.990	2.706	1.977	3.328	0.185	-0.476	-1.060	0.000
216	A	216	GLY	0	0.078	0.046	2.378	-9.451	-7.164	2.738	-2.614	-2.412	-0.035
217	A	217	SER	0	-0.039	-0.027	3.830	1.556	1.758	0.002	-0.046	-0.158	0.000
218	A	218	SER	0	-0.031	-0.024	6.526	0.753	0.753	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.034	0.009	7.969	0.337	0.337	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	-0.024	9.538	-0.218	-0.218	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.957	-0.966	11.652	-0.770	-0.770	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.032	-0.022	13.245	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.065	0.030	14.049	0.064	0.064	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.034	-0.007	17.844	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.011	-0.007	20.720	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.785	-0.884	23.141	-0.157	-0.157	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.020	0.034	24.359	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.024	-0.049	26.774	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.049	0.010	28.646	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.033	0.030	29.600	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.005	0.022	22.713	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.036	-0.017	24.539	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.032	0.024	25.308	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.007	-0.005	24.678	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.025	-0.012	19.668	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.935	0.970	21.652	0.221	0.221	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.078	-0.031	24.059	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.019	0.004	19.490	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.006	-0.006	16.355	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.008	0.033	19.688	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.916	0.948	21.258	0.356	0.356	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.887	-0.932	22.602	-0.314	-0.314	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.005	-0.002	16.366	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.039	0.014	19.358	0.036	0.036	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.008	0.005	19.329	-0.060	-0.060	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.866	0.941	16.416	0.693	0.693	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.011	-0.009	21.252	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.065	-0.045	20.306	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.926	-0.956	21.015	-0.142	-0.142	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.003	0.012	21.868	0.020	0.020	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.021	-0.016	20.643	0.014	0.014	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.007	0.002	16.705	-0.013	-0.013	0.000	0.000	0.000	0.000

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